REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i2d_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANAPHGGVLK DLLARDAPRQ AELAAEAESL PAVTLTERQL CDLELIMNGG DATA SEQUENCE FSPLEGFMNQ ADYDRVCEDN RLADGNVFSM PITLDASQEV IDEKKLQAGS DATA SEQUENCE RITLRDFRDD RNLAILTIDD IYRPDKTKEA KLVFGGDPEH PAIVYLNNTV DATA SEQUENCE KEFYIGGKIE AVNKLNHYDY VALRYTPAEL RVHFDKLGWS RVVAFQTRNP DATA SEQUENCE MHRAHRELTV RAARSRQANV LIHPVVGLTK PGDIDHFTRV RAYQALLPRY DATA SEQUENCE PNGMAVLGLL GLAMRMGGPR EAIWHAIIRK NHGATHFIVG RDHAGPGSNS DATA SEQUENCE KGEDFYGPYD AQHAVEKYKD ELGIEVVEFQ MVTYLPDTDE YRPVDQVPAG DATA SEQUENCE VKTLNISGTE LRRRLRSGAH IPEWFSYPEV VKILRESNPP RATQGFTIFL DATA SEQUENCE TGYMNSGKDA IARALQVTLN QQGGRSVSLL LGDTVRHELS SELGFTREDR DATA SEQUENCE HTNIQRIAFV ATELTRAGAA VIAAPIAPYE ESRKFARDAV SQAGSFFLVH DATA SEQUENCE VATPLEHCEQ SDKRGIYAAA RRGEIKGFTG VDDPYETPEK ADLVVDFSKQ DATA SEQUENCE SVRSIVHEII LVLESQGFLE RQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.642 177.584 0.096 0.000 1.274 2 A CA 0.000 52.134 52.037 0.161 0.000 0.836 2 A CB 0.000 19.128 19.000 0.213 0.000 0.831 3 N N -1.271 117.489 118.700 0.099 0.000 2.591 3 N HA 0.593 5.333 4.740 0.000 0.000 0.263 3 N C -0.535 175.014 175.510 0.066 0.000 1.308 3 N CA -0.166 52.925 53.050 0.067 0.000 0.837 3 N CB 1.843 40.365 38.487 0.060 0.000 1.548 3 N HN 1.378 nan 8.380 nan 0.000 0.493 4 A N 1.993 124.845 122.820 0.053 0.000 2.425 4 A HA 0.446 4.766 4.320 0.000 0.000 0.249 4 A C -2.332 175.292 177.584 0.066 0.000 1.084 4 A CA -0.874 51.193 52.037 0.051 0.000 0.781 4 A CB -0.162 18.862 19.000 0.041 0.000 1.019 4 A HN 0.478 nan 8.150 nan 0.000 0.490 5 P HA 0.001 nan 4.420 nan 0.000 0.269 5 P C -0.404 176.977 177.300 0.135 0.000 1.211 5 P CA 0.357 63.508 63.100 0.085 0.000 0.781 5 P CB 0.236 31.971 31.700 0.058 0.000 0.877 6 H N 0.808 119.909 119.070 0.052 0.000 2.819 6 H HA 0.382 4.938 4.556 0.000 0.000 0.303 6 H C 1.487 176.855 175.328 0.067 0.000 1.058 6 H CA 1.587 57.673 56.048 0.064 0.000 1.471 6 H CB -0.599 29.219 29.762 0.093 0.000 1.480 6 H HN 0.684 nan 8.280 nan 0.000 0.517 7 G N 2.689 111.375 108.800 -0.189 0.000 2.194 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 7 G C 1.215 176.083 174.900 -0.053 0.000 0.987 7 G CA 0.644 45.649 45.100 -0.159 0.000 0.635 7 G HN 1.750 nan 8.290 nan 0.000 0.520 8 G N -2.326 106.467 108.800 -0.011 0.000 2.268 8 G HA2 -0.001 3.959 3.960 0.000 0.000 0.240 8 G HA3 -0.001 3.959 3.960 0.000 0.000 0.240 8 G C 0.358 175.264 174.900 0.009 0.000 1.010 8 G CA 0.799 45.900 45.100 0.002 0.000 0.618 8 G HN 1.758 nan 8.290 nan 0.000 0.516 9 V N 1.483 121.403 119.914 0.011 0.000 2.531 9 V HA 0.670 4.790 4.120 0.000 0.000 0.301 9 V C 0.058 176.164 176.094 0.020 0.000 1.034 9 V CA -0.733 61.574 62.300 0.011 0.000 0.865 9 V CB 1.770 33.595 31.823 0.004 0.000 0.995 9 V HN 0.570 nan 8.190 nan 0.000 0.424 10 L N 5.066 126.297 121.223 0.014 0.000 2.361 10 L HA 0.425 4.765 4.340 0.000 0.000 0.278 10 L C 0.663 177.534 176.870 0.002 0.000 1.113 10 L CA 0.125 54.970 54.840 0.008 0.000 0.849 10 L CB 0.495 42.548 42.059 -0.011 0.000 1.155 10 L HN 0.488 nan 8.230 nan 0.000 0.452 11 K N 3.158 123.564 120.400 0.010 0.000 3.000 11 K HA 0.094 4.414 4.320 0.000 0.000 0.265 11 K C -0.379 176.212 176.600 -0.015 0.000 1.260 11 K CA 0.129 56.418 56.287 0.003 0.000 1.209 11 K CB -0.873 31.640 32.500 0.020 0.000 1.484 11 K HN 0.471 nan 8.250 nan 0.000 0.283 12 D N 1.550 121.936 120.400 -0.024 0.000 2.545 12 D HA -0.010 4.630 4.640 0.000 0.000 0.227 12 D C 0.926 177.209 176.300 -0.028 0.000 1.150 12 D CA 0.060 54.038 54.000 -0.035 0.000 1.046 12 D CB 0.123 40.901 40.800 -0.038 0.000 1.098 12 D HN 0.250 nan 8.370 nan 0.000 0.502 13 L N 1.714 122.921 121.223 -0.028 0.000 2.081 13 L HA -0.222 4.118 4.340 0.000 0.000 0.212 13 L C 2.287 179.144 176.870 -0.022 0.000 1.080 13 L CA 0.850 55.677 54.840 -0.022 0.000 0.754 13 L CB -0.320 41.725 42.059 -0.022 0.000 0.893 13 L HN 0.403 nan 8.230 nan 0.000 0.433 14 L N -0.302 120.903 121.223 -0.029 0.000 2.141 14 L HA -0.154 4.186 4.340 0.000 0.000 0.209 14 L C 2.812 179.667 176.870 -0.025 0.000 1.094 14 L CA 1.083 55.906 54.840 -0.028 0.000 0.763 14 L CB -0.531 41.506 42.059 -0.036 0.000 0.908 14 L HN 0.228 nan 8.230 nan 0.000 0.437 15 A N -0.393 122.411 122.820 -0.026 0.000 1.970 15 A HA -0.160 4.160 4.320 0.000 0.000 0.216 15 A C 2.408 179.982 177.584 -0.017 0.000 1.170 15 A CA 1.026 53.050 52.037 -0.022 0.000 0.645 15 A CB -0.408 18.578 19.000 -0.023 0.000 0.816 15 A HN 0.296 nan 8.150 nan 0.000 0.447 16 R N 0.131 120.622 120.500 -0.016 0.000 2.070 16 R HA -0.151 4.189 4.340 0.000 0.000 0.233 16 R C 0.285 176.580 176.300 -0.010 0.000 1.137 16 R CA 1.888 57.981 56.100 -0.011 0.000 0.945 16 R CB -0.260 30.034 30.300 -0.010 0.000 0.845 16 R HN 0.367 nan 8.270 nan 0.000 0.430 17 D N 0.102 120.496 120.400 -0.010 0.000 2.325 17 D HA 0.074 4.714 4.640 0.000 0.000 0.234 17 D C 1.060 177.355 176.300 -0.009 0.000 1.122 17 D CA 0.462 54.457 54.000 -0.008 0.000 0.850 17 D CB 0.600 41.397 40.800 -0.006 0.000 0.921 17 D HN 0.337 nan 8.370 nan 0.000 0.513 18 A N 1.600 124.413 122.820 -0.012 0.000 1.933 18 A HA -0.094 4.226 4.320 0.000 0.000 0.218 18 A C -0.091 177.486 177.584 -0.011 0.000 1.175 18 A CA 0.963 52.992 52.037 -0.013 0.000 0.628 18 A CB -1.129 17.862 19.000 -0.015 0.000 0.814 18 A HN 0.198 nan 8.150 nan 0.000 0.444 19 P HA -0.036 nan 4.420 nan 0.000 0.222 19 P C 1.037 178.334 177.300 -0.006 0.000 1.153 19 P CA 0.734 63.830 63.100 -0.007 0.000 0.798 19 P CB 0.058 31.755 31.700 -0.006 0.000 0.796 20 R N -0.800 119.697 120.500 -0.005 0.000 2.388 20 R HA 0.115 4.455 4.340 0.000 0.000 0.247 20 R C 1.860 178.157 176.300 -0.004 0.000 0.931 20 R CA -0.132 55.966 56.100 -0.003 0.000 1.082 20 R CB -0.176 30.123 30.300 -0.002 0.000 1.135 20 R HN 0.191 nan 8.270 nan 0.000 0.525 21 Q N 1.633 121.429 119.800 -0.006 0.000 1.998 21 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 21 Q C 1.939 177.936 176.000 -0.005 0.000 1.002 21 Q CA 2.498 58.297 55.803 -0.007 0.000 0.858 21 Q CB -0.219 28.513 28.738 -0.010 0.000 0.932 21 Q HN 0.362 nan 8.270 nan 0.000 0.416 22 A N 0.777 123.594 122.820 -0.005 0.000 1.884 22 A HA -0.280 4.040 4.320 0.000 0.000 0.219 22 A C 1.964 179.547 177.584 -0.002 0.000 1.197 22 A CA 2.247 54.282 52.037 -0.004 0.000 0.637 22 A CB -0.743 18.255 19.000 -0.004 0.000 0.827 22 A HN 0.612 nan 8.150 nan 0.000 0.450 23 E N -0.235 119.964 120.200 -0.001 0.000 2.031 23 E HA -0.142 4.208 4.350 0.000 0.000 0.193 23 E C 1.974 178.575 176.600 0.002 0.000 0.994 23 E CA 1.295 57.695 56.400 0.000 0.000 0.800 23 E CB -0.356 29.345 29.700 0.000 0.000 0.752 23 E HN 0.603 nan 8.360 nan 0.000 0.447 24 L N 0.757 121.981 121.223 0.002 0.000 2.079 24 L HA -0.223 4.118 4.340 0.000 0.000 0.210 24 L C 2.514 179.387 176.870 0.004 0.000 1.081 24 L CA 0.986 55.828 54.840 0.004 0.000 0.752 24 L CB -0.468 41.593 42.059 0.004 0.000 0.896 24 L HN 0.179 nan 8.230 nan 0.000 0.433 25 A N 0.020 122.841 122.820 0.002 0.000 1.845 25 A HA -0.202 4.118 4.320 0.000 0.000 0.215 25 A C 2.561 180.146 177.584 0.003 0.000 1.195 25 A CA 1.840 53.878 52.037 0.001 0.000 0.616 25 A CB -0.922 18.078 19.000 -0.002 0.000 0.832 25 A HN 0.385 nan 8.150 nan 0.000 0.443 26 A N -0.317 122.504 122.820 0.002 0.000 1.873 26 A HA -0.267 4.053 4.320 0.000 0.000 0.218 26 A C 2.079 179.665 177.584 0.004 0.000 1.193 26 A CA 2.080 54.119 52.037 0.002 0.000 0.629 26 A CB -0.750 18.251 19.000 0.002 0.000 0.826 26 A HN 0.698 nan 8.150 nan 0.000 0.447 27 E N -0.235 119.967 120.200 0.005 0.000 2.204 27 E HA -0.115 4.235 4.350 0.000 0.000 0.195 27 E C 1.964 178.570 176.600 0.009 0.000 0.990 27 E CA 0.945 57.349 56.400 0.007 0.000 0.821 27 E CB -0.239 29.466 29.700 0.007 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.477 28 A N 1.119 123.945 122.820 0.009 0.000 2.014 28 A HA -0.126 4.194 4.320 0.000 0.000 0.218 28 A C 1.843 179.434 177.584 0.011 0.000 1.163 28 A CA 0.947 52.991 52.037 0.012 0.000 0.652 28 A CB -0.223 18.784 19.000 0.013 0.000 0.808 28 A HN 0.211 nan 8.150 nan 0.000 0.449 29 E N 0.495 120.700 120.200 0.008 0.000 2.268 29 E HA -0.080 4.270 4.350 0.000 0.000 0.195 29 E C 1.761 178.365 176.600 0.007 0.000 0.995 29 E CA 1.302 57.706 56.400 0.007 0.000 0.836 29 E CB -0.203 29.500 29.700 0.005 0.000 0.763 29 E HN 0.623 nan 8.360 nan 0.000 0.491 30 S N 0.230 115.934 115.700 0.007 0.000 2.492 30 S HA 0.129 4.599 4.470 0.000 0.000 0.218 30 S C 1.165 175.770 174.600 0.008 0.000 1.016 30 S CA -0.091 58.113 58.200 0.007 0.000 0.916 30 S CB 0.273 63.477 63.200 0.006 0.000 0.791 30 S HN 0.062 nan 8.310 nan 0.000 0.513 31 L N 2.677 123.906 121.223 0.010 0.000 2.439 31 L HA 0.399 4.739 4.340 0.000 0.000 0.259 31 L C -2.312 174.564 176.870 0.011 0.000 1.129 31 L CA -2.330 52.516 54.840 0.011 0.000 0.803 31 L CB -0.424 41.643 42.059 0.014 0.000 1.161 31 L HN -0.074 nan 8.230 nan 0.000 0.462 32 P HA 0.148 nan 4.420 nan 0.000 0.271 32 P C -0.984 176.324 177.300 0.014 0.000 1.226 32 P CA -0.163 62.943 63.100 0.009 0.000 0.765 32 P CB 1.072 32.776 31.700 0.005 0.000 0.835 33 A N 3.882 126.711 122.820 0.016 0.000 2.310 33 A HA 0.514 4.834 4.320 0.000 0.000 0.299 33 A C -0.339 177.258 177.584 0.023 0.000 1.147 33 A CA -0.608 51.442 52.037 0.022 0.000 0.818 33 A CB 0.874 19.889 19.000 0.025 0.000 1.096 33 A HN 0.405 nan 8.150 nan 0.000 0.495 34 V N 2.001 121.931 119.914 0.027 0.000 2.448 34 V HA 0.383 4.503 4.120 0.000 0.000 0.295 34 V C 0.231 176.350 176.094 0.041 0.000 1.025 34 V CA -0.293 62.021 62.300 0.024 0.000 0.859 34 V CB 1.951 33.780 31.823 0.009 0.000 0.988 34 V HN 0.970 nan 8.190 nan 0.000 0.431 35 T N 6.930 121.514 114.554 0.050 0.000 2.771 35 T HA 0.495 4.845 4.350 0.000 0.000 0.291 35 T C 0.012 174.772 174.700 0.100 0.000 0.954 35 T CA -0.117 62.035 62.100 0.088 0.000 1.045 35 T CB 0.316 69.245 68.868 0.102 0.000 0.917 35 T HN 0.334 nan 8.240 nan 0.000 0.484 36 L N 3.638 124.950 121.223 0.148 0.000 2.417 36 L HA 0.327 4.668 4.340 0.000 0.000 0.268 36 L C 1.598 178.606 176.870 0.230 0.000 1.158 36 L CA -0.747 54.191 54.840 0.163 0.000 0.819 36 L CB 0.563 42.732 42.059 0.183 0.000 1.112 36 L HN 0.709 nan 8.230 nan 0.000 0.458 37 T N -1.654 112.985 114.554 0.143 0.000 2.788 37 T HA 0.072 4.423 4.350 0.000 0.000 0.280 37 T C 0.778 175.615 174.700 0.229 0.000 0.984 37 T CA -0.893 61.258 62.100 0.084 0.000 0.972 37 T CB 0.523 69.442 68.868 0.085 0.000 1.039 37 T HN 0.082 nan 8.240 nan 0.000 0.530 38 E N 0.276 120.592 120.200 0.193 0.000 2.077 38 E HA -0.173 4.177 4.350 0.000 0.000 0.193 38 E C 1.891 178.632 176.600 0.235 0.000 0.989 38 E CA 0.707 57.301 56.400 0.323 0.000 0.800 38 E CB 0.042 29.892 29.700 0.251 0.000 0.746 38 E HN 0.208 nan 8.360 nan 0.000 0.452 39 R N 0.064 120.680 120.500 0.193 0.000 2.096 39 R HA -0.126 4.214 4.340 0.000 0.000 0.235 39 R C 2.114 178.555 176.300 0.236 0.000 1.127 39 R CA 0.893 57.095 56.100 0.169 0.000 0.968 39 R CB 0.060 30.428 30.300 0.114 0.000 0.861 39 R HN 0.305 nan 8.270 nan 0.000 0.440 40 Q N 0.070 120.018 119.800 0.246 0.000 2.172 40 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 40 Q C 2.162 178.360 176.000 0.331 0.000 0.964 40 Q CA 0.836 56.814 55.803 0.292 0.000 0.855 40 Q CB 0.067 28.891 28.738 0.143 0.000 0.918 40 Q HN 0.351 nan 8.270 nan 0.000 0.444 41 L N -0.038 121.342 121.223 0.262 0.000 2.201 41 L HA -0.169 4.171 4.340 0.000 0.000 0.212 41 L C 1.572 178.543 176.870 0.169 0.000 1.105 41 L CA 0.490 55.458 54.840 0.212 0.000 0.775 41 L CB -0.042 42.137 42.059 0.199 0.000 0.913 41 L HN 0.590 nan 8.230 nan 0.000 0.440 42 C N -0.031 119.376 119.300 0.178 0.000 2.466 42 C HA -0.138 4.322 4.460 0.000 0.000 0.278 42 C C 2.256 177.315 174.990 0.115 0.000 1.288 42 C CA 0.840 59.932 59.018 0.123 0.000 1.722 42 C CB -0.702 27.114 27.740 0.127 0.000 2.017 42 C HN 0.401 nan 8.230 nan 0.000 0.488 43 D N 0.740 121.288 120.400 0.247 0.000 2.117 43 D HA -0.110 4.530 4.640 0.000 0.000 0.197 43 D C 1.962 178.305 176.300 0.072 0.000 0.987 43 D CA 0.753 54.937 54.000 0.307 0.000 0.829 43 D CB -0.387 40.728 40.800 0.526 0.000 0.961 43 D HN 0.159 nan 8.370 nan 0.000 0.460 44 L N 1.183 122.498 121.223 0.154 0.000 2.083 44 L HA -0.121 4.219 4.340 0.000 0.000 0.209 44 L C 2.069 178.913 176.870 -0.043 0.000 1.083 44 L CA 1.726 56.596 54.840 0.050 0.000 0.752 44 L CB -0.377 41.811 42.059 0.215 0.000 0.899 44 L HN -0.030 nan 8.230 nan 0.000 0.433 45 E N -0.553 119.629 120.200 -0.031 0.000 2.077 45 E HA -0.225 4.125 4.350 0.000 0.000 0.193 45 E C 2.195 178.698 176.600 -0.161 0.000 0.989 45 E CA 1.493 57.853 56.400 -0.067 0.000 0.800 45 E CB -0.194 29.495 29.700 -0.018 0.000 0.746 45 E HN 0.593 nan 8.360 nan 0.000 0.452 46 L N 0.511 121.547 121.223 -0.312 0.000 2.217 46 L HA -0.097 4.244 4.340 0.000 0.000 0.211 46 L C 2.293 178.851 176.870 -0.520 0.000 1.107 46 L CA 0.338 54.837 54.840 -0.568 0.000 0.783 46 L CB -0.137 41.217 42.059 -1.175 0.000 0.919 46 L HN 0.238 nan 8.230 nan 0.000 0.442 47 I N -0.477 119.882 120.570 -0.352 0.000 2.130 47 I HA -0.301 3.869 4.170 0.000 0.000 0.234 47 I C 2.495 178.545 176.117 -0.111 0.000 1.067 47 I CA 1.404 62.618 61.300 -0.143 0.000 1.339 47 I CB -0.186 37.709 38.000 -0.175 0.000 1.073 47 I HN 0.161 nan 8.210 nan 0.000 0.405 48 M N 1.165 120.701 119.600 -0.107 0.000 2.255 48 M HA -0.233 4.248 4.480 0.000 0.000 0.259 48 M C 1.482 177.740 176.300 -0.070 0.000 1.071 48 M CA 1.841 57.099 55.300 -0.071 0.000 1.074 48 M CB -0.774 31.794 32.600 -0.053 0.000 1.384 48 M HN 0.434 nan 8.290 nan 0.000 0.415 49 N N -0.511 118.132 118.700 -0.095 0.000 2.280 49 N HA 0.124 4.864 4.740 0.000 0.000 0.192 49 N C 1.024 176.469 175.510 -0.109 0.000 1.109 49 N CA 0.947 53.942 53.050 -0.093 0.000 0.855 49 N CB 0.264 38.697 38.487 -0.089 0.000 0.974 49 N HN 0.400 nan 8.380 nan 0.000 0.482 50 G N -1.303 107.441 108.800 -0.094 0.000 2.179 50 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 50 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 50 G C 1.070 175.936 174.900 -0.056 0.000 0.990 50 G CA 0.190 45.253 45.100 -0.062 0.000 0.646 50 G HN 0.632 nan 8.290 nan 0.000 0.517 51 G N 0.100 108.821 108.800 -0.132 0.000 2.475 51 G HA2 -0.022 3.938 3.960 0.000 0.000 0.220 51 G HA3 -0.022 3.938 3.960 0.000 0.000 0.220 51 G C 1.323 176.375 174.900 0.253 0.000 1.125 51 G CA 1.297 46.349 45.100 -0.081 0.000 0.755 51 G HN 0.606 nan 8.290 nan 0.000 0.565 52 F N 1.034 121.069 119.950 0.142 0.000 2.664 52 F HA 0.233 4.760 4.527 0.000 0.000 0.303 52 F C 1.089 177.083 175.800 0.323 0.000 1.092 52 F CA -0.931 57.263 58.000 0.323 0.000 1.305 52 F CB 0.397 39.608 39.000 0.352 0.000 1.054 52 F HN -0.097 nan 8.300 nan 0.000 0.565 53 S N 3.090 118.997 115.700 0.344 0.000 2.593 53 S HA -0.100 4.370 4.470 0.000 0.000 0.303 53 S C -1.051 173.767 174.600 0.363 0.000 1.267 53 S CA -0.600 57.745 58.200 0.242 0.000 1.047 53 S CB 0.447 63.739 63.200 0.155 0.000 0.777 53 S HN 0.193 nan 8.310 nan 0.000 0.498 54 P HA -0.015 nan 4.420 nan 0.000 0.225 54 P C 0.565 177.876 177.300 0.019 0.000 1.156 54 P CA 0.156 63.304 63.100 0.080 0.000 0.787 54 P CB 0.032 31.743 31.700 0.018 0.000 0.802 55 L N 2.096 123.291 121.223 -0.046 0.000 2.640 55 L HA -0.132 4.208 4.340 0.000 0.000 0.300 55 L C 1.013 177.869 176.870 -0.023 0.000 1.259 55 L CA 1.281 56.042 54.840 -0.130 0.000 0.879 55 L CB -0.438 41.458 42.059 -0.272 0.000 1.125 55 L HN 0.200 nan 8.230 nan 0.000 0.507 56 E N 2.853 123.026 120.200 -0.045 0.000 3.293 56 E HA 0.541 4.892 4.350 0.000 0.000 0.174 56 E C -0.073 176.503 176.600 -0.040 0.000 0.958 56 E CA 0.008 56.391 56.400 -0.028 0.000 1.352 56 E CB 0.095 29.786 29.700 -0.015 0.000 1.066 56 E HN 0.774 nan 8.360 nan 0.000 0.448 57 G N 0.316 109.071 108.800 -0.075 0.000 2.322 57 G HA2 0.302 4.262 3.960 0.000 0.000 0.295 57 G HA3 0.302 4.262 3.960 0.000 0.000 0.295 57 G C -1.515 173.307 174.900 -0.130 0.000 1.369 57 G CA -1.137 43.917 45.100 -0.076 0.000 0.821 57 G HN 0.052 nan 8.290 nan 0.000 0.536 58 F N 1.183 121.177 119.950 0.074 0.000 2.484 58 F HA 0.414 4.941 4.527 0.000 0.000 0.360 58 F C 1.673 177.515 175.800 0.071 0.000 1.101 58 F CA -0.004 58.041 58.000 0.075 0.000 1.251 58 F CB 0.918 39.961 39.000 0.071 0.000 1.132 58 F HN 0.153 nan 8.300 nan 0.000 0.570 59 M N 3.958 123.685 119.600 0.212 0.000 2.261 59 M HA -0.054 4.427 4.480 0.000 0.000 0.350 59 M C 0.054 176.536 176.300 0.303 0.000 1.343 59 M CA 0.198 55.607 55.300 0.181 0.000 1.003 59 M CB 0.075 32.768 32.600 0.155 0.000 1.848 59 M HN 0.613 nan 8.290 nan 0.000 0.456 60 N N 1.903 120.726 118.700 0.205 0.000 2.458 60 N HA 0.098 4.839 4.740 0.000 0.000 0.271 60 N C 0.217 175.725 175.510 -0.003 0.000 1.210 60 N CA -0.676 52.484 53.050 0.184 0.000 0.978 60 N CB 0.496 39.030 38.487 0.077 0.000 1.206 60 N HN 0.661 nan 8.380 nan 0.000 0.536 61 Q N -0.451 119.028 119.800 -0.535 0.000 2.181 61 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 61 Q C 1.622 177.491 176.000 -0.218 0.000 0.980 61 Q CA 1.855 57.197 55.803 -0.769 0.000 0.862 61 Q CB -0.329 27.703 28.738 -1.175 0.000 0.905 61 Q HN 0.792 nan 8.270 nan 0.000 0.429 62 A N 1.007 123.744 122.820 -0.138 0.000 1.858 62 A HA -0.231 4.089 4.320 0.000 0.000 0.216 62 A C 1.759 179.337 177.584 -0.011 0.000 1.190 62 A CA 1.821 53.823 52.037 -0.059 0.000 0.617 62 A CB -0.662 18.309 19.000 -0.048 0.000 0.827 62 A HN 0.398 nan 8.150 nan 0.000 0.443 63 D N -1.720 118.679 120.400 -0.002 0.000 2.084 63 D HA -0.166 4.474 4.640 0.000 0.000 0.194 63 D C 1.756 178.078 176.300 0.037 0.000 0.990 63 D CA 1.699 55.696 54.000 -0.005 0.000 0.826 63 D CB -0.544 40.238 40.800 -0.029 0.000 0.971 63 D HN 0.592 nan 8.370 nan 0.000 0.453 64 Y N 2.026 122.311 120.300 -0.025 0.000 2.040 64 Y HA -0.288 4.263 4.550 0.000 0.000 0.275 64 Y C 1.993 177.905 175.900 0.021 0.000 1.171 64 Y CA 2.109 60.231 58.100 0.037 0.000 1.123 64 Y CB -0.095 38.473 38.460 0.179 0.000 0.963 64 Y HN -0.108 nan 8.280 nan 0.000 0.493 65 D N -0.101 120.531 120.400 0.387 0.000 2.123 65 D HA -0.214 4.427 4.640 0.000 0.000 0.196 65 D C 2.177 178.513 176.300 0.060 0.000 0.992 65 D CA 1.640 55.787 54.000 0.245 0.000 0.833 65 D CB -0.439 40.450 40.800 0.147 0.000 0.954 65 D HN 0.284 nan 8.370 nan 0.000 0.455 66 R N 0.407 120.921 120.500 0.024 0.000 2.241 66 R HA -0.060 4.280 4.340 0.000 0.000 0.224 66 R C 1.758 178.036 176.300 -0.036 0.000 1.101 66 R CA 0.586 56.685 56.100 -0.002 0.000 0.995 66 R CB 0.005 30.304 30.300 -0.001 0.000 0.870 66 R HN 0.046 nan 8.270 nan 0.000 0.463 67 V N -1.263 118.595 119.914 -0.093 0.000 2.436 67 V HA -0.164 3.956 4.120 0.000 0.000 0.240 67 V C 2.316 178.286 176.094 -0.207 0.000 1.040 67 V CA 1.159 63.369 62.300 -0.150 0.000 1.052 67 V CB -0.532 31.173 31.823 -0.197 0.000 0.707 67 V HN 0.616 nan 8.190 nan 0.000 0.469 68 C N 1.964 121.083 119.300 -0.301 0.000 2.399 68 C HA -0.235 4.225 4.460 0.000 0.000 0.282 68 C C 2.280 177.201 174.990 -0.114 0.000 1.227 68 C CA 2.366 61.237 59.018 -0.245 0.000 1.827 68 C CB -1.062 26.635 27.740 -0.073 0.000 2.068 68 C HN 0.843 nan 8.230 nan 0.000 0.500 69 E N -1.961 118.198 120.200 -0.069 0.000 2.603 69 E HA 0.185 4.536 4.350 0.000 0.000 0.218 69 E C 1.047 177.639 176.600 -0.013 0.000 0.878 69 E CA 0.937 57.318 56.400 -0.031 0.000 1.348 69 E CB -0.535 29.166 29.700 0.001 0.000 1.318 69 E HN 0.561 nan 8.360 nan 0.000 0.673 70 D N 1.221 121.613 120.400 -0.012 0.000 2.503 70 D HA 0.106 4.746 4.640 0.000 0.000 0.218 70 D C 0.550 176.870 176.300 0.035 0.000 1.183 70 D CA -0.033 53.980 54.000 0.021 0.000 0.827 70 D CB -0.372 40.445 40.800 0.028 0.000 1.034 70 D HN 0.058 nan 8.370 nan 0.000 0.510 71 N N -0.001 118.687 118.700 -0.019 0.000 2.708 71 N HA -0.153 4.587 4.740 0.000 0.000 0.249 71 N C -0.340 175.165 175.510 -0.009 0.000 1.097 71 N CA 1.013 54.031 53.050 -0.053 0.000 0.710 71 N CB -0.820 37.627 38.487 -0.067 0.000 1.032 71 N HN 0.668 nan 8.380 nan 0.000 0.551 72 R N -0.680 119.832 120.500 0.021 0.000 2.774 72 R HA 0.588 4.928 4.340 0.000 0.000 0.272 72 R C -0.151 176.164 176.300 0.025 0.000 1.000 72 R CA -0.736 55.395 56.100 0.052 0.000 0.906 72 R CB 1.525 31.861 30.300 0.061 0.000 1.227 72 R HN -0.037 nan 8.270 nan 0.000 0.468 73 L N 1.127 122.364 121.223 0.022 0.000 2.399 73 L HA 0.376 4.716 4.340 0.000 0.000 0.265 73 L C 1.462 178.319 176.870 -0.021 0.000 1.089 73 L CA -0.210 54.607 54.840 -0.037 0.000 0.802 73 L CB 1.393 43.400 42.059 -0.087 0.000 1.180 73 L HN 0.893 nan 8.230 nan 0.000 0.454 74 A N 1.133 123.935 122.820 -0.031 0.000 1.958 74 A HA -0.260 4.060 4.320 0.000 0.000 0.221 74 A C 1.561 179.135 177.584 -0.016 0.000 1.178 74 A CA 2.148 54.174 52.037 -0.019 0.000 0.642 74 A CB -0.759 18.227 19.000 -0.023 0.000 0.816 74 A HN 0.959 nan 8.150 nan 0.000 0.453 75 D N -2.138 118.247 120.400 -0.024 0.000 2.378 75 D HA 0.255 4.896 4.640 0.000 0.000 0.227 75 D C 1.219 177.511 176.300 -0.014 0.000 1.012 75 D CA 1.257 55.244 54.000 -0.022 0.000 0.905 75 D CB -0.633 40.148 40.800 -0.032 0.000 0.895 75 D HN 0.891 nan 8.370 nan 0.000 0.532 76 G N -0.146 108.653 108.800 -0.001 0.000 2.336 76 G HA2 -0.325 3.635 3.960 0.000 0.000 0.233 76 G HA3 -0.325 3.635 3.960 0.000 0.000 0.233 76 G C 0.193 175.111 174.900 0.030 0.000 1.053 76 G CA -0.083 45.026 45.100 0.014 0.000 0.625 76 G HN 0.524 nan 8.290 nan 0.000 0.511 77 N N 0.692 119.398 118.700 0.010 0.000 2.353 77 N HA 0.352 5.092 4.740 0.000 0.000 0.248 77 N C 0.566 176.160 175.510 0.139 0.000 1.240 77 N CA 0.414 53.475 53.050 0.018 0.000 0.862 77 N CB 1.069 39.521 38.487 -0.058 0.000 1.086 77 N HN 0.334 nan 8.380 nan 0.000 0.453 78 V N 2.447 122.492 119.914 0.218 0.000 2.715 78 V HA 0.222 4.342 4.120 0.000 0.000 0.299 78 V C -0.175 176.084 176.094 0.275 0.000 1.054 78 V CA 0.323 62.721 62.300 0.163 0.000 1.077 78 V CB -0.320 31.510 31.823 0.011 0.000 0.972 78 V HN 0.556 nan 8.190 nan 0.000 0.484 79 F N 2.625 122.521 119.950 -0.091 0.000 3.348 79 F HA 0.242 4.769 4.527 0.000 0.000 0.367 79 F C 0.691 176.348 175.800 -0.238 0.000 1.214 79 F CA -0.362 57.560 58.000 -0.131 0.000 1.323 79 F CB 1.545 40.493 39.000 -0.087 0.000 1.721 79 F HN 0.456 nan 8.300 nan 0.000 0.733 80 S N 2.951 118.445 115.700 -0.342 0.000 2.631 80 S HA 0.252 4.723 4.470 0.000 0.000 0.217 80 S C 0.083 174.430 174.600 -0.422 0.000 0.958 80 S CA -0.173 57.828 58.200 -0.332 0.000 0.920 80 S CB 0.076 63.078 63.200 -0.329 0.000 0.776 80 S HN 0.497 nan 8.310 nan 0.000 0.517 81 M N 2.970 122.237 119.600 -0.555 0.000 2.204 81 M HA 0.464 4.944 4.480 0.000 0.000 0.293 81 M C -3.033 172.973 176.300 -0.489 0.000 0.994 81 M CA -2.278 52.590 55.300 -0.719 0.000 0.925 81 M CB 1.895 33.571 32.600 -1.540 0.000 1.577 81 M HN -0.244 nan 8.290 nan 0.000 0.439 82 P HA 0.122 nan 4.420 nan 0.000 0.266 82 P C -0.991 176.199 177.300 -0.183 0.000 1.215 82 P CA 0.112 63.028 63.100 -0.307 0.000 0.763 82 P CB 0.075 31.560 31.700 -0.357 0.000 0.806 83 I N 4.419 124.931 120.570 -0.097 0.000 2.460 83 I HA 0.212 4.382 4.170 0.000 0.000 0.277 83 I C 0.894 177.127 176.117 0.193 0.000 1.057 83 I CA -0.218 61.110 61.300 0.047 0.000 1.179 83 I CB 0.759 38.782 38.000 0.037 0.000 1.329 83 I HN 0.318 nan 8.210 nan 0.000 0.478 84 T N 3.032 117.667 114.554 0.135 0.000 2.916 84 T HA 0.706 5.057 4.350 0.000 0.000 0.292 84 T C -0.702 173.946 174.700 -0.086 0.000 1.064 84 T CA -0.819 61.299 62.100 0.030 0.000 1.011 84 T CB 2.582 71.068 68.868 -0.637 0.000 1.152 84 T HN 0.205 nan 8.240 nan 0.000 0.510 85 L N 3.101 124.133 121.223 -0.319 0.000 2.277 85 L HA 0.450 4.790 4.340 0.000 0.000 0.284 85 L C -0.608 176.144 176.870 -0.197 0.000 1.028 85 L CA -0.493 53.991 54.840 -0.594 0.000 0.835 85 L CB 0.425 41.870 42.059 -1.024 0.000 1.215 85 L HN 0.814 nan 8.230 nan 0.000 0.425 86 D N 4.328 124.697 120.400 -0.053 0.000 2.225 86 D HA 0.646 5.286 4.640 0.000 0.000 0.249 86 D C -0.745 175.577 176.300 0.036 0.000 1.052 86 D CA -0.413 53.657 54.000 0.116 0.000 0.909 86 D CB 2.223 43.158 40.800 0.226 0.000 1.186 86 D HN 0.644 nan 8.370 nan 0.000 0.431 87 A N 1.122 123.984 122.820 0.070 0.000 2.587 87 A HA 0.579 4.899 4.320 0.000 0.000 0.293 87 A C -0.375 177.283 177.584 0.122 0.000 1.087 87 A CA -0.730 51.344 52.037 0.062 0.000 0.692 87 A CB 1.518 20.545 19.000 0.045 0.000 1.291 87 A HN 0.682 nan 8.150 nan 0.000 0.407 88 S N 0.112 115.867 115.700 0.092 0.000 2.646 88 S HA 0.385 4.855 4.470 0.000 0.000 0.276 88 S C 0.865 175.572 174.600 0.178 0.000 1.222 88 S CA 0.057 58.329 58.200 0.120 0.000 1.014 88 S CB 1.443 64.667 63.200 0.040 0.000 0.991 88 S HN 0.839 nan 8.310 nan 0.000 0.533 89 Q N 0.954 120.903 119.800 0.248 0.000 2.112 89 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 89 Q C 1.594 177.620 176.000 0.043 0.000 0.987 89 Q CA 2.399 58.300 55.803 0.163 0.000 0.858 89 Q CB -0.629 28.229 28.738 0.201 0.000 0.905 89 Q HN 0.890 nan 8.270 nan 0.000 0.420 90 E N -1.066 119.158 120.200 0.040 0.000 2.118 90 E HA -0.145 4.206 4.350 0.000 0.000 0.195 90 E C 1.885 178.486 176.600 0.002 0.000 0.992 90 E CA 1.504 57.911 56.400 0.012 0.000 0.804 90 E CB -0.113 29.592 29.700 0.008 0.000 0.741 90 E HN 0.275 nan 8.360 nan 0.000 0.458 91 V N 0.537 120.456 119.914 0.009 0.000 2.407 91 V HA -0.155 3.965 4.120 0.000 0.000 0.245 91 V C 2.157 178.243 176.094 -0.013 0.000 1.041 91 V CA 1.173 63.473 62.300 0.000 0.000 1.040 91 V CB -0.401 31.426 31.823 0.006 0.000 0.671 91 V HN 0.247 nan 8.190 nan 0.000 0.455 92 I N 0.595 121.150 120.570 -0.024 0.000 2.264 92 I HA -0.249 3.922 4.170 0.000 0.000 0.248 92 I C 2.252 178.332 176.117 -0.062 0.000 1.111 92 I CA 1.650 62.912 61.300 -0.063 0.000 1.382 92 I CB -0.392 37.522 38.000 -0.144 0.000 1.060 92 I HN 0.377 nan 8.210 nan 0.000 0.418 93 D N 0.341 120.711 120.400 -0.050 0.000 2.107 93 D HA -0.164 4.476 4.640 0.000 0.000 0.204 93 D C 2.058 178.342 176.300 -0.027 0.000 0.978 93 D CA 0.798 54.773 54.000 -0.042 0.000 0.852 93 D CB -0.527 40.253 40.800 -0.034 0.000 1.008 93 D HN 0.166 nan 8.370 nan 0.000 0.458 94 E N 0.769 120.958 120.200 -0.019 0.000 2.147 94 E HA -0.202 4.148 4.350 0.000 0.000 0.199 94 E C 1.464 178.057 176.600 -0.012 0.000 1.005 94 E CA 1.077 57.469 56.400 -0.013 0.000 0.810 94 E CB 0.180 29.874 29.700 -0.009 0.000 0.736 94 E HN 0.162 nan 8.360 nan 0.000 0.460 95 K N 0.078 120.469 120.400 -0.014 0.000 2.361 95 K HA 0.049 4.369 4.320 0.000 0.000 0.194 95 K C 0.280 176.871 176.600 -0.015 0.000 1.032 95 K CA -0.015 56.265 56.287 -0.011 0.000 1.048 95 K CB 0.447 32.941 32.500 -0.009 0.000 0.842 95 K HN 0.059 nan 8.250 nan 0.000 0.526 96 K N 1.354 121.740 120.400 -0.023 0.000 3.239 96 K HA -0.140 4.180 4.320 0.000 0.000 0.270 96 K C -0.591 175.993 176.600 -0.027 0.000 1.049 96 K CA 0.332 56.603 56.287 -0.026 0.000 0.769 96 K CB -2.079 30.410 32.500 -0.019 0.000 1.305 96 K HN 0.182 nan 8.250 nan 0.000 0.469 97 L N 1.608 122.810 121.223 -0.036 0.000 2.305 97 L HA 0.272 4.612 4.340 0.000 0.000 0.281 97 L C 0.734 177.578 176.870 -0.044 0.000 1.085 97 L CA -0.000 54.820 54.840 -0.033 0.000 0.813 97 L CB 0.978 43.017 42.059 -0.034 0.000 1.157 97 L HN 0.346 nan 8.230 nan 0.000 0.436 98 Q N 2.531 122.315 119.800 -0.027 0.000 2.575 98 Q HA 0.680 5.021 4.340 0.000 0.000 0.290 98 Q C -1.138 174.858 176.000 -0.007 0.000 0.963 98 Q CA -1.045 54.742 55.803 -0.027 0.000 0.783 98 Q CB 1.639 30.361 28.738 -0.028 0.000 1.467 98 Q HN 0.598 nan 8.270 nan 0.000 0.402 99 A N 0.347 123.166 122.820 -0.001 0.000 2.613 99 A HA 0.341 4.661 4.320 0.000 0.000 0.230 99 A C 1.407 178.997 177.584 0.010 0.000 1.051 99 A CA 1.507 53.551 52.037 0.012 0.000 0.754 99 A CB -1.193 17.813 19.000 0.011 0.000 0.979 99 A HN 1.968 nan 8.150 nan 0.000 0.510 100 G N 1.122 109.933 108.800 0.017 0.000 2.212 100 G HA2 -0.255 3.705 3.960 0.000 0.000 0.266 100 G HA3 -0.255 3.705 3.960 0.000 0.000 0.266 100 G C 0.671 175.580 174.900 0.015 0.000 0.978 100 G CA 0.734 45.843 45.100 0.015 0.000 0.632 100 G HN 1.331 nan 8.290 nan 0.000 0.537 101 S N 0.460 116.169 115.700 0.014 0.000 2.579 101 S HA 0.507 4.978 4.470 0.000 0.000 0.275 101 S C 0.679 175.292 174.600 0.021 0.000 1.345 101 S CA -0.061 58.147 58.200 0.013 0.000 1.031 101 S CB 0.654 63.859 63.200 0.007 0.000 0.892 101 S HN 0.460 nan 8.310 nan 0.000 0.529 102 R N 2.372 122.884 120.500 0.019 0.000 2.310 102 R HA 0.390 4.730 4.340 0.000 0.000 0.316 102 R C -0.211 176.104 176.300 0.024 0.000 1.004 102 R CA -0.281 55.833 56.100 0.024 0.000 0.900 102 R CB 0.424 30.737 30.300 0.021 0.000 1.152 102 R HN 0.623 nan 8.270 nan 0.000 0.513 103 I N -1.334 119.254 120.570 0.031 0.000 2.566 103 I HA 0.512 4.682 4.170 0.000 0.000 0.303 103 I C -0.180 175.960 176.117 0.038 0.000 0.983 103 I CA -0.621 60.697 61.300 0.030 0.000 1.235 103 I CB 2.023 40.040 38.000 0.028 0.000 1.386 103 I HN 0.125 nan 8.210 nan 0.000 0.494 104 T N 5.950 120.525 114.554 0.034 0.000 2.829 104 T HA 0.530 4.880 4.350 0.000 0.000 0.282 104 T C -0.133 174.595 174.700 0.047 0.000 0.990 104 T CA -0.489 61.634 62.100 0.038 0.000 1.028 104 T CB 1.146 70.031 68.868 0.029 0.000 0.951 104 T HN 0.359 nan 8.240 nan 0.000 0.460 105 L N 3.670 124.929 121.223 0.060 0.000 2.272 105 L HA 0.587 4.927 4.340 0.000 0.000 0.289 105 L C 0.382 177.289 176.870 0.063 0.000 1.032 105 L CA -0.748 54.136 54.840 0.074 0.000 0.810 105 L CB 1.228 43.358 42.059 0.118 0.000 1.205 105 L HN 0.415 nan 8.230 nan 0.000 0.422 106 R N 1.633 122.171 120.500 0.063 0.000 2.589 106 R HA 0.252 4.592 4.340 0.000 0.000 0.293 106 R C -0.805 175.535 176.300 0.066 0.000 0.963 106 R CA -0.740 55.392 56.100 0.054 0.000 0.905 106 R CB 1.667 31.998 30.300 0.051 0.000 1.144 106 R HN 0.474 nan 8.270 nan 0.000 0.459 107 D N 4.798 125.207 120.400 0.015 0.000 2.352 107 D HA -0.010 4.630 4.640 0.000 0.000 0.245 107 D C 1.019 177.273 176.300 -0.077 0.000 1.224 107 D CA -0.310 53.653 54.000 -0.061 0.000 0.879 107 D CB 0.402 41.126 40.800 -0.125 0.000 1.057 107 D HN 0.512 nan 8.370 nan 0.000 0.491 108 F N 3.863 123.834 119.950 0.035 0.000 2.408 108 F HA -0.047 4.480 4.527 0.000 0.000 0.300 108 F C 1.659 177.482 175.800 0.038 0.000 1.090 108 F CA 0.593 58.614 58.000 0.035 0.000 1.427 108 F CB -0.260 38.765 39.000 0.041 0.000 1.070 108 F HN 0.181 nan 8.300 nan 0.000 0.549 109 R N 0.877 120.885 120.500 -0.819 0.000 2.057 109 R HA -0.060 4.280 4.340 0.000 0.000 0.229 109 R C 0.908 177.111 176.300 -0.161 0.000 1.136 109 R CA 1.587 57.386 56.100 -0.503 0.000 0.952 109 R CB -0.530 29.429 30.300 -0.569 0.000 0.848 109 R HN 0.478 nan 8.270 nan 0.000 0.430 110 D N -1.305 119.014 120.400 -0.134 0.000 2.501 110 D HA 0.067 4.707 4.640 0.000 0.000 0.224 110 D C -0.329 175.954 176.300 -0.028 0.000 1.202 110 D CA -0.247 53.724 54.000 -0.049 0.000 0.829 110 D CB 0.299 41.092 40.800 -0.012 0.000 1.023 110 D HN -0.045 nan 8.370 nan 0.000 0.499 111 D N 0.173 120.559 120.400 -0.024 0.000 3.059 111 D HA -0.192 4.448 4.640 0.000 0.000 0.213 111 D C -0.037 176.262 176.300 -0.002 0.000 1.144 111 D CA 0.638 54.640 54.000 0.004 0.000 0.975 111 D CB -0.676 40.132 40.800 0.014 0.000 1.125 111 D HN 0.475 nan 8.370 nan 0.000 0.412 112 R N 0.638 121.127 120.500 -0.019 0.000 2.694 112 R HA 0.212 4.552 4.340 0.000 0.000 0.268 112 R C 0.590 176.886 176.300 -0.008 0.000 1.061 112 R CA -0.243 55.848 56.100 -0.016 0.000 1.133 112 R CB 0.362 30.645 30.300 -0.029 0.000 1.020 112 R HN 0.019 nan 8.270 nan 0.000 0.475 113 N N 2.790 121.489 118.700 -0.002 0.000 2.406 113 N HA 0.069 4.809 4.740 0.000 0.000 0.251 113 N C 0.728 176.240 175.510 0.003 0.000 1.069 113 N CA 0.022 53.076 53.050 0.007 0.000 0.947 113 N CB 1.235 39.727 38.487 0.009 0.000 1.111 113 N HN 0.431 nan 8.380 nan 0.000 0.497 114 L N 0.692 121.922 121.223 0.011 0.000 2.189 114 L HA 0.331 4.671 4.340 0.000 0.000 0.199 114 L C 0.974 177.855 176.870 0.018 0.000 1.074 114 L CA 0.607 55.451 54.840 0.007 0.000 0.783 114 L CB -0.042 42.024 42.059 0.012 0.000 0.955 114 L HN 0.431 nan 8.230 nan 0.000 0.460 115 A N -0.389 122.456 122.820 0.040 0.000 2.569 115 A HA 0.743 5.063 4.320 0.000 0.000 0.290 115 A C -1.282 176.336 177.584 0.055 0.000 1.136 115 A CA -0.444 51.621 52.037 0.047 0.000 0.710 115 A CB 1.483 20.523 19.000 0.067 0.000 1.303 115 A HN 0.052 nan 8.150 nan 0.000 0.413 116 I N 1.328 121.929 120.570 0.051 0.000 2.382 116 I HA 0.377 4.547 4.170 0.000 0.000 0.286 116 I C -0.662 175.494 176.117 0.065 0.000 1.002 116 I CA -0.319 61.012 61.300 0.051 0.000 1.135 116 I CB 1.513 39.533 38.000 0.034 0.000 1.288 116 I HN 0.623 nan 8.210 nan 0.000 0.448 117 L N 5.851 127.123 121.223 0.082 0.000 2.322 117 L HA 0.561 4.902 4.340 0.000 0.000 0.279 117 L C -0.337 176.578 176.870 0.074 0.000 1.036 117 L CA -0.010 54.891 54.840 0.101 0.000 0.807 117 L CB 1.692 43.842 42.059 0.151 0.000 1.226 117 L HN 0.483 nan 8.230 nan 0.000 0.433 118 T N 5.951 120.548 114.554 0.071 0.000 2.874 118 T HA 0.443 4.793 4.350 0.000 0.000 0.321 118 T C 0.153 174.890 174.700 0.062 0.000 1.075 118 T CA -0.321 61.812 62.100 0.054 0.000 0.966 118 T CB 0.079 68.972 68.868 0.041 0.000 1.001 118 T HN 0.372 nan 8.240 nan 0.000 0.476 119 I N 3.429 124.034 120.570 0.059 0.000 2.828 119 I HA -0.047 4.123 4.170 0.000 0.000 0.292 119 I C 0.855 177.008 176.117 0.061 0.000 1.206 119 I CA 0.112 61.451 61.300 0.066 0.000 1.420 119 I CB 0.419 38.449 38.000 0.049 0.000 1.368 119 I HN 0.589 nan 8.210 nan 0.000 0.556 120 D N 4.077 124.524 120.400 0.080 0.000 2.355 120 D HA -0.005 4.635 4.640 0.000 0.000 0.233 120 D C 0.245 176.587 176.300 0.069 0.000 0.997 120 D CA 1.172 55.211 54.000 0.065 0.000 0.920 120 D CB 0.184 41.026 40.800 0.070 0.000 1.063 120 D HN 0.699 nan 8.370 nan 0.000 0.465 121 D N -0.995 119.475 120.400 0.116 0.000 2.714 121 D HA 0.458 5.098 4.640 0.000 0.000 0.278 121 D C -0.614 175.803 176.300 0.195 0.000 1.102 121 D CA -0.728 53.355 54.000 0.139 0.000 1.108 121 D CB 1.496 42.378 40.800 0.135 0.000 1.444 121 D HN -0.028 nan 8.370 nan 0.000 0.568 122 I N 0.614 121.307 120.570 0.205 0.000 2.700 122 I HA 0.169 4.339 4.170 0.000 0.000 0.272 122 I C -1.388 174.828 176.117 0.165 0.000 1.293 122 I CA -0.793 60.578 61.300 0.117 0.000 0.989 122 I CB 0.531 38.505 38.000 -0.042 0.000 1.301 122 I HN 0.398 nan 8.210 nan 0.000 0.525 123 Y N 2.172 122.518 120.300 0.078 0.000 2.488 123 Y HA 0.728 5.278 4.550 0.000 0.000 0.325 123 Y C 0.119 176.133 175.900 0.190 0.000 1.204 123 Y CA -1.240 56.915 58.100 0.091 0.000 1.229 123 Y CB 0.868 39.332 38.460 0.007 0.000 1.274 123 Y HN 0.355 nan 8.280 nan 0.000 0.493 124 R N 3.948 124.590 120.500 0.236 0.000 2.239 124 R HA 0.430 4.770 4.340 0.000 0.000 0.332 124 R C -2.784 173.416 176.300 -0.168 0.000 0.988 124 R CA -1.979 54.096 56.100 -0.042 0.000 0.859 124 R CB 0.687 31.014 30.300 0.045 0.000 1.148 124 R HN 0.644 nan 8.270 nan 0.000 0.482 125 P HA 0.085 nan 4.420 nan 0.000 0.277 125 P C -1.036 176.135 177.300 -0.214 0.000 1.240 125 P CA -0.393 62.511 63.100 -0.327 0.000 0.798 125 P CB 1.112 32.419 31.700 -0.654 0.000 0.979 126 D N 1.820 122.178 120.400 -0.069 0.000 2.470 126 D HA 0.032 4.672 4.640 0.000 0.000 0.226 126 D C 1.068 177.370 176.300 0.003 0.000 1.196 126 D CA -0.066 53.916 54.000 -0.029 0.000 0.979 126 D CB 0.019 40.829 40.800 0.017 0.000 1.059 126 D HN 0.158 nan 8.370 nan 0.000 0.515 127 K N 1.079 121.454 120.400 -0.042 0.000 2.362 127 K HA -0.118 4.202 4.320 0.000 0.000 0.202 127 K C 1.352 177.981 176.600 0.049 0.000 1.045 127 K CA 1.123 57.417 56.287 0.011 0.000 0.936 127 K CB 0.167 32.648 32.500 -0.032 0.000 0.747 127 K HN 0.382 nan 8.250 nan 0.000 0.467 128 T N 0.708 115.280 114.554 0.030 0.000 2.978 128 T HA -0.068 4.282 4.350 0.000 0.000 0.262 128 T C 2.258 176.987 174.700 0.050 0.000 1.063 128 T CA 1.623 63.746 62.100 0.039 0.000 1.140 128 T CB 0.023 68.905 68.868 0.023 0.000 0.886 128 T HN 0.387 nan 8.240 nan 0.000 0.470 129 K N 1.624 122.056 120.400 0.054 0.000 2.167 129 K HA 0.083 4.403 4.320 0.000 0.000 0.203 129 K C 1.910 178.541 176.600 0.052 0.000 1.052 129 K CA 1.419 57.738 56.287 0.054 0.000 0.956 129 K CB -0.646 31.894 32.500 0.066 0.000 0.735 129 K HN 0.579 nan 8.250 nan 0.000 0.451 130 E N -0.168 120.087 120.200 0.093 0.000 2.015 130 E HA -0.088 4.262 4.350 0.000 0.000 0.191 130 E C 2.398 179.010 176.600 0.020 0.000 0.991 130 E CA 1.004 57.448 56.400 0.073 0.000 0.802 130 E CB -0.225 29.609 29.700 0.223 0.000 0.759 130 E HN 0.483 nan 8.360 nan 0.000 0.447 131 A N 1.906 124.800 122.820 0.124 0.000 1.896 131 A HA -0.296 4.025 4.320 0.000 0.000 0.220 131 A C 2.175 179.810 177.584 0.086 0.000 1.206 131 A CA 2.256 54.392 52.037 0.165 0.000 0.647 131 A CB -0.687 18.390 19.000 0.129 0.000 0.828 131 A HN 0.163 nan 8.150 nan 0.000 0.455 132 K N -0.466 119.962 120.400 0.047 0.000 2.076 132 K HA 0.076 4.396 4.320 0.000 0.000 0.204 132 K C 1.979 178.577 176.600 -0.003 0.000 1.051 132 K CA 1.242 57.549 56.287 0.033 0.000 0.949 132 K CB -0.342 32.180 32.500 0.037 0.000 0.726 132 K HN 0.515 nan 8.250 nan 0.000 0.443 133 L N 0.818 122.016 121.223 -0.040 0.000 2.179 133 L HA -0.098 4.243 4.340 0.000 0.000 0.208 133 L C 2.283 179.055 176.870 -0.163 0.000 1.096 133 L CA 0.494 55.292 54.840 -0.070 0.000 0.779 133 L CB -0.002 42.022 42.059 -0.059 0.000 0.922 133 L HN -0.072 nan 8.230 nan 0.000 0.443 134 V N -2.031 117.684 119.914 -0.332 0.000 2.436 134 V HA -0.072 4.048 4.120 0.000 0.000 0.240 134 V C 0.921 176.631 176.094 -0.641 0.000 1.040 134 V CA 0.890 62.801 62.300 -0.648 0.000 1.052 134 V CB -0.353 30.766 31.823 -1.173 0.000 0.707 134 V HN 0.184 nan 8.190 nan 0.000 0.469 135 F N 1.296 121.207 119.950 -0.066 0.000 2.975 135 F HA 0.666 5.193 4.527 0.000 0.000 0.311 135 F C 1.394 177.171 175.800 -0.039 0.000 1.239 135 F CA 0.188 58.106 58.000 -0.135 0.000 1.282 135 F CB -0.184 38.489 39.000 -0.545 0.000 1.071 135 F HN 0.293 nan 8.300 nan 0.000 0.516 136 G N 1.193 110.113 108.800 0.199 0.000 2.564 136 G HA2 -0.160 3.801 3.960 0.000 0.000 0.273 136 G HA3 -0.160 3.801 3.960 0.000 0.000 0.273 136 G C 0.992 175.964 174.900 0.120 0.000 1.242 136 G CA 0.003 45.212 45.100 0.182 0.000 0.951 136 G HN 0.724 nan 8.290 nan 0.000 0.564 137 G N -1.100 107.773 108.800 0.123 0.000 2.989 137 G HA2 0.357 4.317 3.960 0.000 0.000 0.221 137 G HA3 0.357 4.317 3.960 0.000 0.000 0.221 137 G C 0.196 175.172 174.900 0.125 0.000 1.050 137 G CA 1.162 46.325 45.100 0.104 0.000 0.913 137 G HN 0.854 nan 8.290 nan 0.000 0.587 138 D N 1.615 122.120 120.400 0.175 0.000 2.520 138 D HA 0.088 4.728 4.640 0.000 0.000 0.243 138 D C -1.314 175.125 176.300 0.233 0.000 1.160 138 D CA -1.185 52.939 54.000 0.207 0.000 0.877 138 D CB 1.917 42.892 40.800 0.293 0.000 1.150 138 D HN 0.040 nan 8.370 nan 0.000 0.494 139 P HA -0.055 nan 4.420 nan 0.000 0.228 139 P C 0.758 178.151 177.300 0.155 0.000 1.151 139 P CA 0.710 63.889 63.100 0.130 0.000 0.770 139 P CB 0.342 32.093 31.700 0.084 0.000 0.786 140 E N -1.968 118.365 120.200 0.222 0.000 2.385 140 E HA -0.079 4.271 4.350 0.000 0.000 0.194 140 E C 0.802 177.562 176.600 0.266 0.000 1.013 140 E CA -0.125 56.418 56.400 0.237 0.000 0.866 140 E CB -0.130 29.719 29.700 0.249 0.000 0.832 140 E HN 0.249 nan 8.360 nan 0.000 0.500 141 H N 0.757 119.938 119.070 0.186 0.000 3.034 141 H HA -0.028 4.528 4.556 0.000 0.000 0.324 141 H C -1.886 173.350 175.328 -0.153 0.000 1.015 141 H CA -1.269 54.672 56.048 -0.179 0.000 1.429 141 H CB 1.233 30.930 29.762 -0.108 0.000 1.429 141 H HN -0.013 nan 8.280 nan 0.000 0.585 142 P HA -0.177 nan 4.420 nan 0.000 0.215 142 P C 1.151 178.477 177.300 0.044 0.000 1.157 142 P CA 2.402 65.477 63.100 -0.042 0.000 0.874 142 P CB 0.022 31.616 31.700 -0.177 0.000 0.790 143 A N -0.915 121.949 122.820 0.073 0.000 1.902 143 A HA -0.183 4.137 4.320 0.000 0.000 0.217 143 A C 2.256 179.697 177.584 -0.239 0.000 1.181 143 A CA 1.513 53.333 52.037 -0.362 0.000 0.623 143 A CB -1.608 16.614 19.000 -1.296 0.000 0.818 143 A HN 0.111 nan 8.150 nan 0.000 0.443 144 I N -0.485 120.009 120.570 -0.127 0.000 2.202 144 I HA -0.201 3.970 4.170 0.000 0.000 0.242 144 I C 2.339 178.498 176.117 0.070 0.000 1.091 144 I CA 1.111 62.425 61.300 0.023 0.000 1.368 144 I CB -0.352 37.692 38.000 0.072 0.000 1.058 144 I HN 0.146 nan 8.210 nan 0.000 0.410 145 V N 0.225 120.190 119.914 0.085 0.000 2.380 145 V HA -0.337 3.783 4.120 0.000 0.000 0.251 145 V C 2.271 178.419 176.094 0.089 0.000 1.063 145 V CA 2.028 64.376 62.300 0.079 0.000 1.055 145 V CB -0.839 31.030 31.823 0.078 0.000 0.657 145 V HN 0.404 nan 8.190 nan 0.000 0.455 146 Y N -0.086 120.200 120.300 -0.023 0.000 2.184 146 Y HA -0.172 4.379 4.550 0.000 0.000 0.290 146 Y C 2.239 178.141 175.900 0.003 0.000 1.129 146 Y CA 1.479 59.569 58.100 -0.017 0.000 1.144 146 Y CB -0.255 38.184 38.460 -0.035 0.000 0.995 146 Y HN 0.187 nan 8.280 nan 0.000 0.513 147 L N 1.019 122.325 121.223 0.138 0.000 2.051 147 L HA -0.302 4.038 4.340 0.000 0.000 0.214 147 L C 1.694 178.567 176.870 0.006 0.000 1.076 147 L CA 2.131 57.036 54.840 0.108 0.000 0.758 147 L CB -0.989 41.168 42.059 0.162 0.000 0.890 147 L HN 0.310 nan 8.230 nan 0.000 0.433 148 N N -0.900 117.794 118.700 -0.010 0.000 2.336 148 N HA -0.048 4.692 4.740 0.000 0.000 0.177 148 N C 1.389 176.849 175.510 -0.082 0.000 1.018 148 N CA 1.169 54.195 53.050 -0.041 0.000 0.878 148 N CB -0.292 38.187 38.487 -0.013 0.000 0.997 148 N HN 0.422 nan 8.380 nan 0.000 0.433 149 N N -0.544 118.095 118.700 -0.102 0.000 2.409 149 N HA 0.056 4.796 4.740 0.000 0.000 0.174 149 N C 1.100 176.486 175.510 -0.206 0.000 1.037 149 N CA 0.856 53.833 53.050 -0.122 0.000 0.898 149 N CB 0.235 38.675 38.487 -0.078 0.000 1.010 149 N HN 0.120 nan 8.380 nan 0.000 0.445 150 T N -0.770 113.558 114.554 -0.378 0.000 3.026 150 T HA 0.226 4.576 4.350 0.000 0.000 0.245 150 T C 0.587 175.029 174.700 -0.430 0.000 1.004 150 T CA -0.183 61.604 62.100 -0.521 0.000 1.069 150 T CB 0.410 68.637 68.868 -1.069 0.000 1.005 150 T HN -0.194 nan 8.240 nan 0.000 0.472 151 V N 4.020 123.698 119.914 -0.393 0.000 2.599 151 V HA 0.125 4.245 4.120 0.000 0.000 0.300 151 V C 0.782 176.812 176.094 -0.107 0.000 1.034 151 V CA -0.224 61.995 62.300 -0.136 0.000 1.115 151 V CB 0.320 32.164 31.823 0.035 0.000 0.934 151 V HN 0.235 nan 8.190 nan 0.000 0.485 152 K N 3.466 123.825 120.400 -0.067 0.000 2.614 152 K HA 0.105 4.426 4.320 0.000 0.000 0.275 152 K C 1.427 177.914 176.600 -0.189 0.000 1.055 152 K CA -0.071 56.157 56.287 -0.098 0.000 0.961 152 K CB 0.233 32.706 32.500 -0.045 0.000 1.220 152 K HN 0.776 nan 8.250 nan 0.000 0.491 153 E N -0.517 119.515 120.200 -0.280 0.000 2.140 153 E HA 0.007 4.357 4.350 0.000 0.000 0.191 153 E C -0.325 175.747 176.600 -0.878 0.000 0.973 153 E CA 0.450 56.495 56.400 -0.591 0.000 0.829 153 E CB 0.301 29.567 29.700 -0.722 0.000 0.781 153 E HN 0.298 nan 8.360 nan 0.000 0.466 154 F N -0.265 119.553 119.950 -0.219 0.000 2.492 154 F HA 0.397 4.924 4.527 0.000 0.000 0.327 154 F C -0.472 175.208 175.800 -0.200 0.000 1.079 154 F CA -0.926 56.907 58.000 -0.279 0.000 0.967 154 F CB 1.159 40.055 39.000 -0.174 0.000 1.169 154 F HN -0.142 nan 8.300 nan 0.000 0.472 155 Y N 2.571 122.682 120.300 -0.315 0.000 2.341 155 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 155 Y C -0.092 175.571 175.900 -0.396 0.000 1.014 155 Y CA -0.998 56.819 58.100 -0.471 0.000 1.111 155 Y CB 1.525 39.452 38.460 -0.890 0.000 1.194 155 Y HN 0.309 nan 8.280 nan 0.000 0.462 156 I N 3.950 124.519 120.570 -0.002 0.000 2.347 156 I HA 0.241 4.411 4.170 0.000 0.000 0.283 156 I C 0.661 176.865 176.117 0.146 0.000 1.058 156 I CA -0.260 61.073 61.300 0.055 0.000 1.202 156 I CB 0.677 38.688 38.000 0.017 0.000 1.386 156 I HN 0.692 nan 8.210 nan 0.000 0.475 157 G N 3.829 112.799 108.800 0.283 0.000 2.539 157 G HA2 0.647 4.607 3.960 0.000 0.000 0.258 157 G HA3 0.647 4.607 3.960 0.000 0.000 0.258 157 G C -0.078 174.947 174.900 0.208 0.000 1.202 157 G CA -0.125 45.157 45.100 0.303 0.000 0.851 157 G HN 0.821 nan 8.290 nan 0.000 0.556 158 G N -0.141 108.774 108.800 0.192 0.000 2.368 158 G HA2 0.329 4.289 3.960 0.000 0.000 0.301 158 G HA3 0.329 4.289 3.960 0.000 0.000 0.301 158 G C -0.732 174.240 174.900 0.120 0.000 1.640 158 G CA -0.985 44.198 45.100 0.139 0.000 0.941 158 G HN 0.648 nan 8.290 nan 0.000 0.695 159 K N 0.186 120.632 120.400 0.076 0.000 2.219 159 K HA 0.506 4.826 4.320 0.000 0.000 0.258 159 K C 0.199 176.835 176.600 0.061 0.000 1.008 159 K CA -0.319 55.998 56.287 0.051 0.000 0.928 159 K CB 0.827 33.345 32.500 0.030 0.000 0.983 159 K HN 0.299 nan 8.250 nan 0.000 0.484 160 I N 1.819 122.412 120.570 0.039 0.000 2.603 160 I HA 0.272 4.442 4.170 0.000 0.000 0.300 160 I C -0.125 176.007 176.117 0.025 0.000 1.017 160 I CA -0.490 60.836 61.300 0.043 0.000 1.098 160 I CB 1.876 39.892 38.000 0.027 0.000 1.279 160 I HN 0.602 nan 8.210 nan 0.000 0.437 161 E N 2.835 123.052 120.200 0.029 0.000 2.248 161 E HA 0.641 4.991 4.350 0.000 0.000 0.267 161 E C -0.931 175.678 176.600 0.015 0.000 0.877 161 E CA -0.857 55.553 56.400 0.017 0.000 0.759 161 E CB 2.722 32.432 29.700 0.018 0.000 1.182 161 E HN 0.690 nan 8.360 nan 0.000 0.418 162 A N 2.393 125.216 122.820 0.005 0.000 2.289 162 A HA 0.372 4.692 4.320 0.000 0.000 0.298 162 A C 0.605 178.188 177.584 -0.001 0.000 1.208 162 A CA -0.452 51.586 52.037 0.000 0.000 0.845 162 A CB 0.585 19.578 19.000 -0.011 0.000 1.125 162 A HN 0.464 nan 8.150 nan 0.000 0.517 163 V N 2.714 122.628 119.914 0.000 0.000 2.690 163 V HA 0.141 4.261 4.120 0.000 0.000 0.240 163 V C 0.615 176.702 176.094 -0.012 0.000 1.078 163 V CA 0.796 63.094 62.300 -0.003 0.000 1.102 163 V CB -0.403 31.422 31.823 0.003 0.000 0.800 163 V HN 0.833 nan 8.190 nan 0.000 0.479 164 N N 0.312 119.002 118.700 -0.018 0.000 2.396 164 N HA 0.323 5.063 4.740 0.000 0.000 0.275 164 N C -1.346 174.138 175.510 -0.044 0.000 1.218 164 N CA -0.628 52.403 53.050 -0.032 0.000 0.812 164 N CB 2.552 41.018 38.487 -0.035 0.000 1.592 164 N HN 0.406 nan 8.380 nan 0.000 0.480 165 K N 0.939 121.304 120.400 -0.058 0.000 2.205 165 K HA 0.417 4.738 4.320 0.000 0.000 0.279 165 K C 0.276 176.810 176.600 -0.110 0.000 1.027 165 K CA -0.624 55.620 56.287 -0.072 0.000 0.932 165 K CB 1.141 33.599 32.500 -0.070 0.000 1.032 165 K HN 0.359 nan 8.250 nan 0.000 0.466 166 L N 2.375 123.517 121.223 -0.135 0.000 2.536 166 L HA -0.069 4.271 4.340 0.000 0.000 0.294 166 L C 0.318 176.985 176.870 -0.337 0.000 1.257 166 L CA 0.556 55.250 54.840 -0.242 0.000 0.850 166 L CB -0.204 41.662 42.059 -0.321 0.000 1.105 166 L HN 0.818 nan 8.230 nan 0.000 0.517 167 N N 1.164 119.625 118.700 -0.398 0.000 2.456 167 N HA 0.294 5.035 4.740 0.000 0.000 0.288 167 N C -0.916 174.206 175.510 -0.647 0.000 1.059 167 N CA -0.521 52.263 53.050 -0.443 0.000 0.946 167 N CB 0.901 39.205 38.487 -0.306 0.000 1.150 167 N HN -0.010 nan 8.380 nan 0.000 0.479 168 H N 2.580 121.380 119.070 -0.449 0.000 2.679 168 H HA 0.336 4.893 4.556 0.000 0.000 0.360 168 H C -0.022 174.993 175.328 -0.522 0.000 1.105 168 H CA -0.773 55.079 56.048 -0.326 0.000 1.196 168 H CB 1.069 30.720 29.762 -0.185 0.000 1.636 168 H HN 0.285 nan 8.280 nan 0.000 0.531 169 Y N -0.161 120.202 120.300 0.105 0.000 2.444 169 Y HA -0.004 4.547 4.550 0.000 0.000 0.249 169 Y C 0.529 176.425 175.900 -0.007 0.000 1.134 169 Y CA -0.435 57.685 58.100 0.034 0.000 1.261 169 Y CB 0.765 39.235 38.460 0.017 0.000 1.143 169 Y HN 0.485 nan 8.280 nan 0.000 0.523 170 D N -0.776 119.675 120.400 0.084 0.000 2.233 170 D HA 0.060 4.700 4.640 0.000 0.000 0.240 170 D C -0.352 175.839 176.300 -0.182 0.000 1.074 170 D CA -0.807 53.110 54.000 -0.138 0.000 0.838 170 D CB 0.344 41.121 40.800 -0.038 0.000 1.124 170 D HN 0.349 nan 8.370 nan 0.000 0.475 171 Y N 0.238 120.564 120.300 0.043 0.000 3.168 171 Y HA -0.316 4.235 4.550 0.000 0.000 0.207 171 Y C 1.764 177.611 175.900 -0.088 0.000 1.280 171 Y CA 0.354 58.441 58.100 -0.021 0.000 1.235 171 Y CB -2.061 36.381 38.460 -0.030 0.000 1.370 171 Y HN 0.424 nan 8.280 nan 0.000 0.537 172 V N -2.634 117.272 119.914 -0.012 0.000 2.407 172 V HA -0.271 3.849 4.120 0.000 0.000 0.248 172 V C 2.173 178.178 176.094 -0.149 0.000 1.055 172 V CA 1.853 64.102 62.300 -0.084 0.000 1.049 172 V CB -0.718 31.044 31.823 -0.102 0.000 0.662 172 V HN 0.606 nan 8.190 nan 0.000 0.455 173 A N 0.084 122.835 122.820 -0.116 0.000 2.119 173 A HA 0.202 4.522 4.320 0.000 0.000 0.217 173 A C 2.125 179.527 177.584 -0.302 0.000 1.153 173 A CA 1.567 53.486 52.037 -0.197 0.000 0.692 173 A CB -0.533 18.404 19.000 -0.104 0.000 0.799 173 A HN 0.615 nan 8.150 nan 0.000 0.458 174 L N -1.253 119.862 121.223 -0.179 0.000 2.607 174 L HA 0.161 4.501 4.340 0.000 0.000 0.228 174 L C 0.753 177.502 176.870 -0.201 0.000 1.123 174 L CA -0.134 54.618 54.840 -0.146 0.000 0.890 174 L CB -0.025 42.021 42.059 -0.022 0.000 1.103 174 L HN 0.214 nan 8.230 nan 0.000 0.468 175 R N -0.298 120.022 120.500 -0.300 0.000 2.404 175 R HA 0.470 4.811 4.340 0.000 0.000 0.291 175 R C -1.474 174.589 176.300 -0.395 0.000 1.025 175 R CA -0.192 55.769 56.100 -0.232 0.000 0.991 175 R CB 1.032 31.222 30.300 -0.184 0.000 1.053 175 R HN -0.130 nan 8.270 nan 0.000 0.479 176 Y N -0.391 119.868 120.300 -0.069 0.000 2.504 176 Y HA 0.216 4.766 4.550 0.000 0.000 0.344 176 Y C 0.263 176.170 175.900 0.011 0.000 1.023 176 Y CA -0.854 57.210 58.100 -0.060 0.000 1.020 176 Y CB 2.403 40.807 38.460 -0.092 0.000 1.282 176 Y HN 0.579 nan 8.280 nan 0.000 0.454 177 T N -0.945 113.696 114.554 0.145 0.000 2.928 177 T HA 0.300 4.650 4.350 0.000 0.000 0.284 177 T C -2.307 172.407 174.700 0.022 0.000 1.008 177 T CA -2.301 59.839 62.100 0.066 0.000 1.057 177 T CB 1.815 70.676 68.868 -0.011 0.000 1.018 177 T HN 0.263 nan 8.240 nan 0.000 0.493 178 P HA -0.158 nan 4.420 nan 0.000 0.217 178 P C 1.633 178.848 177.300 -0.141 0.000 1.151 178 P CA 1.715 64.630 63.100 -0.308 0.000 0.849 178 P CB -0.225 31.184 31.700 -0.484 0.000 0.787 179 A N -0.457 122.303 122.820 -0.100 0.000 1.902 179 A HA -0.234 4.086 4.320 0.000 0.000 0.217 179 A C 2.155 179.707 177.584 -0.055 0.000 1.181 179 A CA 1.729 53.726 52.037 -0.066 0.000 0.623 179 A CB -1.154 17.816 19.000 -0.049 0.000 0.818 179 A HN 0.175 nan 8.150 nan 0.000 0.443 180 E N -0.779 119.408 120.200 -0.021 0.000 2.031 180 E HA -0.176 4.175 4.350 0.000 0.000 0.193 180 E C 1.948 178.518 176.600 -0.051 0.000 0.994 180 E CA 1.138 57.556 56.400 0.030 0.000 0.800 180 E CB -0.262 29.519 29.700 0.135 0.000 0.752 180 E HN 0.415 nan 8.360 nan 0.000 0.447 181 L N 1.425 122.544 121.223 -0.173 0.000 2.013 181 L HA -0.224 4.116 4.340 0.000 0.000 0.212 181 L C 2.180 178.617 176.870 -0.722 0.000 1.073 181 L CA 1.789 56.246 54.840 -0.638 0.000 0.753 181 L CB -0.356 41.335 42.059 -0.615 0.000 0.890 181 L HN -0.021 nan 8.230 nan 0.000 0.432 182 R N -1.547 118.721 120.500 -0.386 0.000 2.083 182 R HA -0.164 4.177 4.340 0.000 0.000 0.237 182 R C 2.105 178.344 176.300 -0.102 0.000 1.137 182 R CA 1.698 57.692 56.100 -0.177 0.000 0.951 182 R CB -0.731 29.540 30.300 -0.049 0.000 0.851 182 R HN 0.279 nan 8.270 nan 0.000 0.434 183 V N 0.143 120.007 119.914 -0.084 0.000 2.490 183 V HA -0.254 3.867 4.120 0.000 0.000 0.250 183 V C 2.058 178.133 176.094 -0.031 0.000 1.061 183 V CA 2.048 64.329 62.300 -0.032 0.000 1.064 183 V CB -0.638 31.178 31.823 -0.012 0.000 0.670 183 V HN 0.365 nan 8.190 nan 0.000 0.461 184 H N -0.256 118.674 119.070 -0.234 0.000 2.333 184 H HA -0.059 4.498 4.556 0.000 0.000 0.302 184 H C 2.053 177.228 175.328 -0.255 0.000 1.075 184 H CA 1.685 57.563 56.048 -0.283 0.000 1.348 184 H CB -0.388 29.099 29.762 -0.460 0.000 1.393 184 H HN 0.424 nan 8.280 nan 0.000 0.509 185 F N -0.076 119.691 119.950 -0.305 0.000 2.192 185 F HA -0.238 4.289 4.527 0.000 0.000 0.301 185 F C 2.234 177.881 175.800 -0.255 0.000 1.079 185 F CA 0.978 58.767 58.000 -0.351 0.000 1.303 185 F CB -0.023 38.925 39.000 -0.088 0.000 1.024 185 F HN 0.301 nan 8.300 nan 0.000 0.494 186 D N 0.277 120.697 120.400 0.034 0.000 2.084 186 D HA -0.172 4.468 4.640 0.000 0.000 0.196 186 D C 2.170 178.430 176.300 -0.067 0.000 0.985 186 D CA 1.076 55.081 54.000 0.008 0.000 0.826 186 D CB -0.102 40.707 40.800 0.015 0.000 0.978 186 D HN -0.019 nan 8.370 nan 0.000 0.456 187 K N 0.224 120.551 120.400 -0.122 0.000 2.074 187 K HA -0.152 4.168 4.320 0.000 0.000 0.209 187 K C 1.901 178.381 176.600 -0.200 0.000 1.048 187 K CA 1.012 57.218 56.287 -0.135 0.000 0.926 187 K CB -0.176 32.251 32.500 -0.122 0.000 0.713 187 K HN 0.233 nan 8.250 nan 0.000 0.444 188 L N -0.384 120.603 121.223 -0.394 0.000 2.465 188 L HA 0.026 4.366 4.340 0.000 0.000 0.224 188 L C 1.257 178.049 176.870 -0.130 0.000 1.145 188 L CA 0.700 55.276 54.840 -0.441 0.000 0.834 188 L CB -0.386 41.000 42.059 -1.121 0.000 0.944 188 L HN 0.608 nan 8.230 nan 0.000 0.451 189 G N -1.193 107.584 108.800 -0.038 0.000 2.147 189 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 189 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 189 G C -0.264 174.796 174.900 0.266 0.000 1.005 189 G CA -0.360 44.803 45.100 0.105 0.000 0.713 189 G HN 0.169 nan 8.290 nan 0.000 0.515 190 W N 0.115 121.381 121.300 -0.057 0.000 2.283 190 W HA 0.642 5.302 4.660 0.000 0.000 0.341 190 W C 1.267 177.727 176.519 -0.098 0.000 1.206 190 W CA -0.233 57.047 57.345 -0.107 0.000 1.294 190 W CB 1.192 30.533 29.460 -0.198 0.000 1.154 190 W HN 0.458 nan 8.180 nan 0.000 0.613 191 S N -0.259 115.486 115.700 0.076 0.000 2.612 191 S HA 0.289 4.759 4.470 0.000 0.000 0.278 191 S C 0.065 174.651 174.600 -0.023 0.000 1.082 191 S CA -0.570 57.647 58.200 0.028 0.000 1.185 191 S CB 0.668 63.882 63.200 0.023 0.000 1.077 191 S HN 0.431 nan 8.310 nan 0.000 0.585 192 R N 1.195 121.638 120.500 -0.096 0.000 2.451 192 R HA 0.760 5.100 4.340 0.000 0.000 0.307 192 R C -1.822 174.341 176.300 -0.229 0.000 0.965 192 R CA -0.502 55.545 56.100 -0.088 0.000 0.865 192 R CB 2.331 32.580 30.300 -0.085 0.000 1.174 192 R HN 0.070 nan 8.270 nan 0.000 0.455 193 V N 3.889 123.701 119.914 -0.170 0.000 2.482 193 V HA 0.262 4.382 4.120 0.000 0.000 0.295 193 V C -0.164 175.880 176.094 -0.083 0.000 1.026 193 V CA -0.913 61.231 62.300 -0.260 0.000 0.856 193 V CB 2.084 33.604 31.823 -0.504 0.000 1.001 193 V HN 0.510 nan 8.190 nan 0.000 0.424 194 V N 3.493 123.337 119.914 -0.116 0.000 2.432 194 V HA 0.780 4.900 4.120 0.000 0.000 0.275 194 V C 0.645 176.786 176.094 0.079 0.000 1.043 194 V CA -0.414 61.891 62.300 0.009 0.000 0.925 194 V CB 1.117 32.913 31.823 -0.046 0.000 0.985 194 V HN 0.930 nan 8.190 nan 0.000 0.466 195 A N 4.740 127.680 122.820 0.200 0.000 2.303 195 A HA 0.832 5.152 4.320 0.000 0.000 0.317 195 A C -1.017 176.746 177.584 0.299 0.000 1.149 195 A CA -0.398 51.786 52.037 0.245 0.000 0.822 195 A CB 0.947 20.119 19.000 0.287 0.000 1.131 195 A HN 0.799 nan 8.150 nan 0.000 0.493 196 F N 1.626 121.622 119.950 0.077 0.000 2.460 196 F HA 0.538 5.065 4.527 0.000 0.000 0.341 196 F C -0.017 175.796 175.800 0.021 0.000 1.130 196 F CA -0.707 57.291 58.000 -0.004 0.000 0.962 196 F CB 1.837 40.811 39.000 -0.044 0.000 1.171 196 F HN 0.694 nan 8.300 nan 0.000 0.436 197 Q N 4.189 123.663 119.800 -0.543 0.000 2.259 197 Q HA 0.662 5.003 4.340 0.000 0.000 0.246 197 Q C -1.100 174.344 176.000 -0.927 0.000 0.920 197 Q CA -0.027 55.485 55.803 -0.485 0.000 0.895 197 Q CB 1.767 30.416 28.738 -0.148 0.000 1.220 197 Q HN 0.781 nan 8.270 nan 0.000 0.439 198 T N 1.824 116.010 114.554 -0.615 0.000 3.003 198 T HA 0.469 4.819 4.350 0.000 0.000 0.354 198 T C -1.403 173.141 174.700 -0.259 0.000 1.651 198 T CA -0.510 61.294 62.100 -0.493 0.000 1.103 198 T CB 0.526 69.105 68.868 -0.482 0.000 1.450 198 T HN 0.830 nan 8.240 nan 0.000 0.484 199 R N 1.923 122.329 120.500 -0.158 0.000 2.616 199 R HA 0.508 4.848 4.340 0.000 0.000 0.427 199 R C -0.042 176.250 176.300 -0.014 0.000 1.030 199 R CA -0.770 55.292 56.100 -0.064 0.000 1.133 199 R CB 0.216 30.473 30.300 -0.072 0.000 1.444 199 R HN 0.246 nan 8.270 nan 0.000 0.578 200 N N 1.036 119.733 118.700 -0.004 0.000 2.571 200 N HA 0.439 5.179 4.740 0.000 0.000 0.273 200 N C -2.967 172.517 175.510 -0.045 0.000 1.340 200 N CA -2.035 50.997 53.050 -0.030 0.000 0.789 200 N CB 2.265 40.716 38.487 -0.060 0.000 1.514 200 N HN -0.122 nan 8.380 nan 0.000 0.499 201 P HA 0.168 nan 4.420 nan 0.000 0.272 201 P C -0.603 176.436 177.300 -0.434 0.000 1.223 201 P CA 0.100 63.016 63.100 -0.307 0.000 0.784 201 P CB 0.814 32.341 31.700 -0.287 0.000 0.923 202 M N 2.694 122.145 119.600 -0.248 0.000 2.144 202 M HA 0.215 4.695 4.480 0.000 0.000 0.356 202 M C 0.668 176.774 176.300 -0.324 0.000 1.217 202 M CA -0.229 54.904 55.300 -0.278 0.000 1.087 202 M CB 0.449 33.087 32.600 0.062 0.000 1.609 202 M HN 0.400 nan 8.290 nan 0.000 0.467 203 H N 1.589 120.737 119.070 0.131 0.000 2.748 203 H HA 0.435 4.991 4.556 0.000 0.000 0.315 203 H C 0.807 176.002 175.328 -0.222 0.000 1.429 203 H CA -0.727 55.226 56.048 -0.159 0.000 1.444 203 H CB 0.658 30.099 29.762 -0.535 0.000 1.827 203 H HN 0.565 nan 8.280 nan 0.000 0.754 204 R N 0.572 120.824 120.500 -0.413 0.000 2.112 204 R HA -0.164 4.176 4.340 0.000 0.000 0.242 204 R C 1.985 177.924 176.300 -0.601 0.000 1.137 204 R CA 1.688 57.417 56.100 -0.619 0.000 0.944 204 R CB -0.972 28.896 30.300 -0.721 0.000 0.857 204 R HN 0.709 nan 8.270 nan 0.000 0.435 205 A N 0.647 123.174 122.820 -0.488 0.000 1.927 205 A HA -0.231 4.089 4.320 0.000 0.000 0.220 205 A C 1.895 179.160 177.584 -0.533 0.000 1.185 205 A CA 2.121 53.879 52.037 -0.465 0.000 0.639 205 A CB -0.814 17.991 19.000 -0.325 0.000 0.820 205 A HN 0.539 nan 8.150 nan 0.000 0.451 206 H N -1.529 117.388 119.070 -0.255 0.000 2.428 206 H HA 0.014 4.570 4.556 0.000 0.000 0.296 206 H C 2.156 177.222 175.328 -0.437 0.000 1.062 206 H CA 1.157 57.002 56.048 -0.339 0.000 1.350 206 H CB -0.090 29.542 29.762 -0.216 0.000 1.403 206 H HN 0.343 nan 8.280 nan 0.000 0.533 207 R N 1.263 121.625 120.500 -0.230 0.000 2.120 207 R HA -0.131 4.209 4.340 0.000 0.000 0.234 207 R C 1.173 177.282 176.300 -0.318 0.000 1.123 207 R CA 1.236 57.173 56.100 -0.272 0.000 0.975 207 R CB 0.112 30.282 30.300 -0.217 0.000 0.866 207 R HN 0.404 nan 8.270 nan 0.000 0.446 208 E N 0.808 120.785 120.200 -0.372 0.000 2.072 208 E HA -0.119 4.231 4.350 0.000 0.000 0.190 208 E C 2.235 178.647 176.600 -0.313 0.000 0.982 208 E CA 0.699 56.908 56.400 -0.317 0.000 0.803 208 E CB -0.323 29.166 29.700 -0.353 0.000 0.755 208 E HN 0.349 nan 8.360 nan 0.000 0.453 209 L N 1.132 122.066 121.223 -0.482 0.000 1.971 209 L HA -0.241 4.100 4.340 0.000 0.000 0.215 209 L C 2.857 179.460 176.870 -0.444 0.000 1.072 209 L CA 2.194 56.554 54.840 -0.800 0.000 0.758 209 L CB -1.572 39.929 42.059 -0.930 0.000 0.889 209 L HN 0.228 nan 8.230 nan 0.000 0.433 210 T N -2.453 111.870 114.554 -0.385 0.000 2.699 210 T HA -0.175 4.175 4.350 0.000 0.000 0.268 210 T C 1.750 176.425 174.700 -0.041 0.000 1.036 210 T CA 1.664 63.646 62.100 -0.195 0.000 1.147 210 T CB -0.951 67.795 68.868 -0.204 0.000 0.862 210 T HN 0.131 nan 8.240 nan 0.000 0.446 211 V N 1.498 121.396 119.914 -0.025 0.000 2.548 211 V HA -0.043 4.078 4.120 0.000 0.000 0.249 211 V C 2.964 179.063 176.094 0.008 0.000 1.055 211 V CA 1.536 63.844 62.300 0.013 0.000 1.065 211 V CB -0.753 31.060 31.823 -0.017 0.000 0.681 211 V HN 0.441 nan 8.190 nan 0.000 0.462 212 R N 0.354 120.869 120.500 0.025 0.000 2.075 212 R HA -0.064 4.276 4.340 0.000 0.000 0.232 212 R C 2.474 178.869 176.300 0.158 0.000 1.126 212 R CA 1.453 57.623 56.100 0.117 0.000 0.963 212 R CB -0.538 29.893 30.300 0.219 0.000 0.858 212 R HN 0.520 nan 8.270 nan 0.000 0.435 213 A N 1.204 124.159 122.820 0.224 0.000 1.898 213 A HA -0.076 4.244 4.320 0.000 0.000 0.216 213 A C 2.361 179.932 177.584 -0.021 0.000 1.181 213 A CA 1.554 53.681 52.037 0.150 0.000 0.620 213 A CB -0.611 18.520 19.000 0.219 0.000 0.819 213 A HN 0.387 nan 8.150 nan 0.000 0.442 214 A N -0.214 122.578 122.820 -0.046 0.000 1.883 214 A HA -0.202 4.119 4.320 0.000 0.000 0.217 214 A C 2.266 179.782 177.584 -0.113 0.000 1.186 214 A CA 1.884 53.846 52.037 -0.125 0.000 0.624 214 A CB -0.513 18.415 19.000 -0.120 0.000 0.822 214 A HN 0.558 nan 8.150 nan 0.000 0.444 215 R N -0.075 120.391 120.500 -0.058 0.000 2.070 215 R HA -0.138 4.202 4.340 0.000 0.000 0.233 215 R C 2.653 178.922 176.300 -0.051 0.000 1.137 215 R CA 2.082 58.154 56.100 -0.047 0.000 0.945 215 R CB -0.326 29.965 30.300 -0.015 0.000 0.845 215 R HN 0.651 nan 8.270 nan 0.000 0.430 216 S N 0.244 115.922 115.700 -0.036 0.000 2.345 216 S HA -0.079 4.391 4.470 0.000 0.000 0.220 216 S C 1.663 176.219 174.600 -0.072 0.000 1.031 216 S CA 0.661 58.836 58.200 -0.042 0.000 0.996 216 S CB -0.111 63.070 63.200 -0.032 0.000 0.882 216 S HN 0.284 nan 8.310 nan 0.000 0.445 217 R N 1.012 121.437 120.500 -0.126 0.000 2.325 217 R HA 0.259 4.599 4.340 0.000 0.000 0.214 217 R C 0.038 176.216 176.300 -0.203 0.000 0.961 217 R CA 0.072 56.057 56.100 -0.191 0.000 1.086 217 R CB -0.967 29.060 30.300 -0.455 0.000 1.037 217 R HN 0.503 nan 8.270 nan 0.000 0.493 218 Q N -0.715 118.992 119.800 -0.155 0.000 2.443 218 Q HA -0.193 4.147 4.340 0.000 0.000 0.337 218 Q C -0.650 175.220 176.000 -0.217 0.000 1.401 218 Q CA 1.122 56.835 55.803 -0.150 0.000 0.943 218 Q CB -1.714 26.963 28.738 -0.102 0.000 1.177 218 Q HN 0.468 nan 8.270 nan 0.000 0.394 219 A N 0.499 123.150 122.820 -0.281 0.000 2.479 219 A HA 0.764 5.085 4.320 0.000 0.000 0.296 219 A C 0.075 177.394 177.584 -0.443 0.000 1.121 219 A CA -0.731 51.085 52.037 -0.367 0.000 0.743 219 A CB 1.164 19.904 19.000 -0.433 0.000 1.323 219 A HN 0.241 nan 8.150 nan 0.000 0.415 220 N N -0.535 117.773 118.700 -0.653 0.000 2.476 220 N HA 0.495 5.235 4.740 0.000 0.000 0.275 220 N C -0.924 174.209 175.510 -0.627 0.000 1.190 220 N CA -0.117 52.356 53.050 -0.962 0.000 0.977 220 N CB 1.668 38.814 38.487 -2.235 0.000 1.200 220 N HN 0.341 nan 8.380 nan 0.000 0.515 221 V N 1.959 121.578 119.914 -0.491 0.000 2.435 221 V HA 0.323 4.443 4.120 0.000 0.000 0.290 221 V C -0.159 175.916 176.094 -0.032 0.000 1.030 221 V CA -0.753 61.404 62.300 -0.237 0.000 0.881 221 V CB 1.503 33.146 31.823 -0.299 0.000 0.983 221 V HN 0.410 nan 8.190 nan 0.000 0.445 222 L N 6.737 127.988 121.223 0.046 0.000 2.324 222 L HA 0.572 4.912 4.340 0.000 0.000 0.274 222 L C -0.360 176.571 176.870 0.103 0.000 1.012 222 L CA 0.181 55.104 54.840 0.139 0.000 0.859 222 L CB 0.701 42.862 42.059 0.170 0.000 1.224 222 L HN 0.543 nan 8.230 nan 0.000 0.429 223 I N 4.866 125.469 120.570 0.055 0.000 2.347 223 I HA 0.106 4.276 4.170 0.000 0.000 0.294 223 I C 0.061 176.208 176.117 0.049 0.000 1.090 223 I CA 0.119 61.452 61.300 0.056 0.000 1.314 223 I CB 0.074 38.049 38.000 -0.040 0.000 1.423 223 I HN 0.614 nan 8.210 nan 0.000 0.503 224 H N 8.441 127.458 119.070 -0.089 0.000 2.439 224 H HA 0.325 4.881 4.556 0.000 0.000 0.239 224 H C -2.413 172.754 175.328 -0.268 0.000 1.432 224 H CA -2.002 53.949 56.048 -0.161 0.000 1.373 224 H CB 0.880 30.573 29.762 -0.114 0.000 1.463 224 H HN 0.360 nan 8.280 nan 0.000 0.530 225 P HA 0.024 nan 4.420 nan 0.000 0.277 225 P C -0.007 177.079 177.300 -0.357 0.000 1.240 225 P CA -0.361 62.496 63.100 -0.405 0.000 0.798 225 P CB 2.436 33.802 31.700 -0.557 0.000 0.979 226 V N 3.092 122.828 119.914 -0.297 0.000 2.583 226 V HA 0.048 4.168 4.120 0.000 0.000 0.287 226 V C 1.360 177.335 176.094 -0.197 0.000 1.051 226 V CA 0.275 62.408 62.300 -0.277 0.000 1.010 226 V CB 1.315 32.996 31.823 -0.235 0.000 0.988 226 V HN 0.385 nan 8.190 nan 0.000 0.478 227 V N 4.533 124.291 119.914 -0.259 0.000 3.382 227 V HA 0.305 4.425 4.120 0.000 0.000 0.296 227 V C 1.320 177.156 176.094 -0.430 0.000 1.529 227 V CA 0.054 62.145 62.300 -0.347 0.000 1.048 227 V CB 0.233 31.837 31.823 -0.365 0.000 0.878 227 V HN 0.523 nan 8.190 nan 0.000 0.442 228 G N 0.647 109.290 108.800 -0.261 0.000 2.655 228 G HA2 0.251 4.211 3.960 0.000 0.000 0.217 228 G HA3 0.251 4.211 3.960 0.000 0.000 0.217 228 G C -0.277 174.568 174.900 -0.091 0.000 1.279 228 G CA 0.047 45.046 45.100 -0.168 0.000 0.870 228 G HN -0.278 nan 8.290 nan 0.000 0.560 229 L N -0.084 121.106 121.223 -0.055 0.000 2.445 229 L HA 0.564 4.904 4.340 0.000 0.000 0.262 229 L C -0.529 176.322 176.870 -0.032 0.000 0.974 229 L CA -0.532 54.291 54.840 -0.030 0.000 0.822 229 L CB 2.641 44.684 42.059 -0.026 0.000 1.339 229 L HN 0.206 nan 8.230 nan 0.000 0.409 230 T N -0.020 114.518 114.554 -0.027 0.000 2.604 230 T HA 0.287 4.638 4.350 0.000 0.000 0.267 230 T C -0.687 173.995 174.700 -0.030 0.000 0.923 230 T CA -0.702 61.383 62.100 -0.025 0.000 1.077 230 T CB 1.986 70.842 68.868 -0.020 0.000 1.392 230 T HN 0.408 nan 8.240 nan 0.000 0.531 231 K N 1.155 121.537 120.400 -0.030 0.000 2.380 231 K HA 0.117 4.437 4.320 0.000 0.000 0.267 231 K C -1.790 174.792 176.600 -0.029 0.000 0.990 231 K CA -1.169 55.092 56.287 -0.044 0.000 0.946 231 K CB 0.380 32.854 32.500 -0.043 0.000 0.937 231 K HN 0.075 nan 8.250 nan 0.000 0.491 232 P HA -0.197 nan 4.420 nan 0.000 0.219 232 P C 0.401 177.702 177.300 0.002 0.000 1.161 232 P CA 1.748 64.841 63.100 -0.012 0.000 0.909 232 P CB 0.119 31.810 31.700 -0.014 0.000 0.793 233 G N -1.648 107.154 108.800 0.003 0.000 3.936 233 G HA2 0.123 4.083 3.960 0.000 0.000 0.296 233 G HA3 0.123 4.083 3.960 0.000 0.000 0.296 233 G C -0.742 174.169 174.900 0.018 0.000 1.121 233 G CA -0.279 44.828 45.100 0.013 0.000 0.899 233 G HN 0.195 nan 8.290 nan 0.000 0.542 234 D N 0.243 120.653 120.400 0.017 0.000 2.383 234 D HA 0.275 4.915 4.640 0.000 0.000 0.248 234 D C 0.787 177.103 176.300 0.027 0.000 1.170 234 D CA -0.687 53.325 54.000 0.020 0.000 0.977 234 D CB 1.245 42.052 40.800 0.012 0.000 1.120 234 D HN 0.051 nan 8.370 nan 0.000 0.481 235 I N 1.735 122.317 120.570 0.020 0.000 2.741 235 I HA -0.066 4.104 4.170 0.000 0.000 0.288 235 I C 1.177 177.313 176.117 0.031 0.000 1.192 235 I CA -0.030 61.281 61.300 0.018 0.000 1.426 235 I CB -0.155 37.842 38.000 -0.004 0.000 1.367 235 I HN 0.407 nan 8.210 nan 0.000 0.563 236 D N 7.228 127.662 120.400 0.057 0.000 2.429 236 D HA -0.203 4.437 4.640 0.000 0.000 0.233 236 D C 1.173 177.512 176.300 0.064 0.000 1.202 236 D CA 0.129 54.192 54.000 0.104 0.000 0.879 236 D CB 0.488 41.380 40.800 0.153 0.000 1.212 236 D HN 0.762 nan 8.370 nan 0.000 0.465 237 H N 0.653 119.728 119.070 0.009 0.000 2.462 237 H HA -0.105 4.451 4.556 0.000 0.000 0.292 237 H C 1.559 176.833 175.328 -0.089 0.000 1.049 237 H CA 0.630 56.617 56.048 -0.102 0.000 1.334 237 H CB -0.529 29.116 29.762 -0.195 0.000 1.404 237 H HN 0.419 nan 8.280 nan 0.000 0.544 238 F N 2.065 121.684 119.950 -0.551 0.000 2.134 238 F HA -0.114 4.413 4.527 0.000 0.000 0.299 238 F C 2.820 178.553 175.800 -0.111 0.000 1.097 238 F CA 1.627 59.502 58.000 -0.208 0.000 1.264 238 F CB -0.688 38.206 39.000 -0.178 0.000 1.001 238 F HN 0.130 nan 8.300 nan 0.000 0.479 239 T N -0.111 114.486 114.554 0.070 0.000 2.821 239 T HA -0.133 4.217 4.350 0.000 0.000 0.267 239 T C 2.085 176.688 174.700 -0.162 0.000 1.046 239 T CA 1.146 63.232 62.100 -0.024 0.000 1.139 239 T CB -0.193 68.662 68.868 -0.021 0.000 0.871 239 T HN 0.182 nan 8.240 nan 0.000 0.454 240 R N 0.333 120.692 120.500 -0.236 0.000 2.073 240 R HA -0.028 4.313 4.340 0.000 0.000 0.234 240 R C 2.531 178.334 176.300 -0.828 0.000 1.134 240 R CA 1.034 56.801 56.100 -0.556 0.000 0.952 240 R CB -0.794 29.267 30.300 -0.399 0.000 0.850 240 R HN 0.228 nan 8.270 nan 0.000 0.433 241 V N 1.023 120.683 119.914 -0.423 0.000 2.332 241 V HA -0.280 3.840 4.120 0.000 0.000 0.248 241 V C 2.436 178.366 176.094 -0.274 0.000 1.055 241 V CA 1.759 63.864 62.300 -0.325 0.000 1.038 241 V CB -0.544 30.896 31.823 -0.640 0.000 0.651 241 V HN 0.307 nan 8.190 nan 0.000 0.450 242 R N -0.310 120.069 120.500 -0.202 0.000 2.091 242 R HA -0.170 4.170 4.340 0.000 0.000 0.238 242 R C 2.343 178.565 176.300 -0.130 0.000 1.136 242 R CA 1.626 57.670 56.100 -0.094 0.000 0.959 242 R CB -0.432 29.851 30.300 -0.028 0.000 0.856 242 R HN 0.539 nan 8.270 nan 0.000 0.437 243 A N -0.193 122.477 122.820 -0.249 0.000 1.898 243 A HA -0.160 4.160 4.320 0.000 0.000 0.216 243 A C 1.916 179.403 177.584 -0.162 0.000 1.181 243 A CA 1.126 53.021 52.037 -0.237 0.000 0.620 243 A CB -0.772 18.025 19.000 -0.339 0.000 0.819 243 A HN 0.473 nan 8.150 nan 0.000 0.442 244 Y N -0.142 120.121 120.300 -0.061 0.000 2.181 244 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 244 Y C 2.832 178.717 175.900 -0.025 0.000 1.146 244 Y CA 1.368 59.444 58.100 -0.041 0.000 1.164 244 Y CB -0.329 38.097 38.460 -0.056 0.000 0.982 244 Y HN 0.367 nan 8.280 nan 0.000 0.515 245 Q N 0.013 119.866 119.800 0.090 0.000 2.124 245 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 245 Q C 2.513 178.533 176.000 0.033 0.000 0.977 245 Q CA 1.183 57.018 55.803 0.052 0.000 0.850 245 Q CB -0.278 28.470 28.738 0.017 0.000 0.901 245 Q HN 0.536 nan 8.270 nan 0.000 0.429 246 A N 0.297 123.121 122.820 0.008 0.000 2.121 246 A HA -0.113 4.207 4.320 0.000 0.000 0.218 246 A C 1.899 179.460 177.584 -0.039 0.000 1.154 246 A CA 0.754 52.783 52.037 -0.013 0.000 0.679 246 A CB -0.229 18.760 19.000 -0.019 0.000 0.795 246 A HN 0.334 nan 8.150 nan 0.000 0.458 247 L N -0.722 120.500 121.223 -0.003 0.000 2.249 247 L HA 0.127 4.467 4.340 0.000 0.000 0.207 247 L C 2.112 178.981 176.870 -0.001 0.000 1.090 247 L CA 0.929 55.743 54.840 -0.043 0.000 0.802 247 L CB -0.287 41.815 42.059 0.071 0.000 0.947 247 L HN 0.359 nan 8.230 nan 0.000 0.453 248 L N 0.315 121.603 121.223 0.108 0.000 2.054 248 L HA -0.249 4.091 4.340 0.000 0.000 0.220 248 L C -0.336 176.620 176.870 0.143 0.000 1.081 248 L CA 1.762 56.712 54.840 0.184 0.000 0.780 248 L CB -2.175 39.949 42.059 0.109 0.000 0.893 248 L HN 0.285 nan 8.230 nan 0.000 0.438 249 P HA -0.133 nan 4.420 nan 0.000 0.229 249 P C 0.939 178.183 177.300 -0.094 0.000 1.150 249 P CA 0.964 64.050 63.100 -0.024 0.000 0.765 249 P CB -0.056 31.613 31.700 -0.052 0.000 0.783 250 R N -2.051 118.330 120.500 -0.198 0.000 2.310 250 R HA 0.147 4.487 4.340 0.000 0.000 0.202 250 R C 0.195 176.303 176.300 -0.319 0.000 0.933 250 R CA 0.137 56.018 56.100 -0.364 0.000 1.054 250 R CB -0.456 29.411 30.300 -0.721 0.000 0.985 250 R HN 0.335 nan 8.270 nan 0.000 0.489 251 Y N 1.215 121.457 120.300 -0.097 0.000 2.496 251 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 251 Y C -1.658 174.216 175.900 -0.044 0.000 1.140 251 Y CA -2.822 55.239 58.100 -0.065 0.000 1.166 251 Y CB 0.511 38.940 38.460 -0.051 0.000 1.249 251 Y HN -0.087 nan 8.280 nan 0.000 0.479 252 P HA -0.056 nan 4.420 nan 0.000 0.268 252 P C -0.549 176.799 177.300 0.081 0.000 1.205 252 P CA -0.111 63.031 63.100 0.071 0.000 0.771 252 P CB 0.543 32.268 31.700 0.043 0.000 0.858 253 N N 1.436 120.171 118.700 0.058 0.000 2.138 253 N HA -0.090 4.650 4.740 0.000 0.000 0.271 253 N C 1.426 176.978 175.510 0.070 0.000 1.272 253 N CA 2.043 55.129 53.050 0.060 0.000 0.819 253 N CB -0.183 38.331 38.487 0.044 0.000 1.052 253 N HN 0.789 nan 8.380 nan 0.000 0.479 254 G N 2.598 111.452 108.800 0.091 0.000 2.249 254 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 254 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 254 G C 0.769 175.762 174.900 0.156 0.000 1.036 254 G CA 0.555 45.737 45.100 0.138 0.000 0.824 254 G HN 0.626 nan 8.290 nan 0.000 0.504 255 M N -1.152 118.494 119.600 0.076 0.000 2.571 255 M HA 0.531 5.011 4.480 0.000 0.000 0.259 255 M C 1.113 177.333 176.300 -0.133 0.000 1.205 255 M CA 1.331 56.601 55.300 -0.050 0.000 1.138 255 M CB 0.521 33.100 32.600 -0.036 0.000 1.329 255 M HN 0.700 nan 8.290 nan 0.000 0.503 256 A N 0.541 123.292 122.820 -0.115 0.000 2.380 256 A HA 0.714 5.035 4.320 0.000 0.000 0.315 256 A C -1.150 176.479 177.584 0.075 0.000 1.101 256 A CA -0.552 51.368 52.037 -0.194 0.000 0.771 256 A CB 1.868 20.361 19.000 -0.844 0.000 1.287 256 A HN 0.073 nan 8.150 nan 0.000 0.436 257 V N 1.368 121.376 119.914 0.158 0.000 2.789 257 V HA 0.520 4.640 4.120 0.000 0.000 0.311 257 V C -1.150 174.990 176.094 0.077 0.000 1.073 257 V CA -0.529 61.855 62.300 0.140 0.000 0.921 257 V CB 1.790 33.699 31.823 0.142 0.000 1.009 257 V HN 0.880 nan 8.190 nan 0.000 0.426 258 L N 4.060 125.326 121.223 0.070 0.000 2.287 258 L HA 0.941 5.282 4.340 0.000 0.000 0.287 258 L C 0.131 177.068 176.870 0.111 0.000 1.022 258 L CA 0.363 55.236 54.840 0.055 0.000 0.814 258 L CB 1.184 43.268 42.059 0.042 0.000 1.217 258 L HN 0.716 nan 8.230 nan 0.000 0.420 259 G N 6.017 114.889 108.800 0.120 0.000 2.643 259 G HA2 0.555 4.515 3.960 0.000 0.000 0.305 259 G HA3 0.555 4.515 3.960 0.000 0.000 0.305 259 G C -1.366 173.618 174.900 0.140 0.000 1.387 259 G CA -0.700 44.539 45.100 0.232 0.000 0.982 259 G HN 0.624 nan 8.290 nan 0.000 0.501 260 L N 1.809 123.057 121.223 0.041 0.000 2.312 260 L HA 0.524 4.864 4.340 0.000 0.000 0.281 260 L C -0.403 176.316 176.870 -0.253 0.000 1.070 260 L CA -0.931 53.824 54.840 -0.142 0.000 0.805 260 L CB 1.630 43.605 42.059 -0.139 0.000 1.174 260 L HN 0.320 nan 8.230 nan 0.000 0.434 261 L N 1.898 122.844 121.223 -0.463 0.000 2.313 261 L HA 0.507 4.847 4.340 0.000 0.000 0.283 261 L C 0.771 177.419 176.870 -0.369 0.000 1.013 261 L CA 0.155 54.675 54.840 -0.534 0.000 0.816 261 L CB 1.634 43.141 42.059 -0.919 0.000 1.236 261 L HN 0.596 nan 8.230 nan 0.000 0.419 262 G N 4.941 113.578 108.800 -0.273 0.000 3.340 262 G HA2 0.129 4.090 3.960 0.000 0.000 0.240 262 G HA3 0.129 4.090 3.960 0.000 0.000 0.240 262 G C 0.116 174.916 174.900 -0.168 0.000 1.327 262 G CA -0.239 44.730 45.100 -0.220 0.000 1.170 262 G HN 0.501 nan 8.290 nan 0.000 0.520 263 L N 1.019 122.117 121.223 -0.208 0.000 2.439 263 L HA 0.595 4.935 4.340 0.000 0.000 0.269 263 L C 0.460 177.306 176.870 -0.040 0.000 1.179 263 L CA -0.386 54.372 54.840 -0.137 0.000 0.828 263 L CB 1.110 43.014 42.059 -0.258 0.000 1.106 263 L HN 0.053 nan 8.230 nan 0.000 0.467 264 A N 6.603 129.485 122.820 0.102 0.000 2.540 264 A HA 0.473 4.793 4.320 0.000 0.000 0.340 264 A C 0.107 177.819 177.584 0.212 0.000 1.424 264 A CA -0.639 51.471 52.037 0.121 0.000 0.940 264 A CB -0.333 18.758 19.000 0.152 0.000 1.149 264 A HN 0.814 nan 8.150 nan 0.000 0.505 265 M N 0.638 120.318 119.600 0.133 0.000 2.245 265 M HA 0.096 4.576 4.480 0.000 0.000 0.312 265 M C 1.262 177.673 176.300 0.185 0.000 1.070 265 M CA 0.510 55.942 55.300 0.221 0.000 1.162 265 M CB 0.434 33.108 32.600 0.124 0.000 1.448 265 M HN 0.706 nan 8.290 nan 0.000 0.446 266 R N 0.568 121.211 120.500 0.238 0.000 2.369 266 R HA 0.290 4.630 4.340 0.000 0.000 0.210 266 R C -0.411 175.929 176.300 0.067 0.000 0.881 266 R CA 0.279 56.420 56.100 0.069 0.000 1.031 266 R CB 0.520 30.874 30.300 0.090 0.000 1.184 266 R HN 0.714 nan 8.270 nan 0.000 0.581 267 M N -0.316 119.364 119.600 0.133 0.000 2.492 267 M HA -0.111 4.370 4.480 0.000 0.000 0.208 267 M C 0.432 176.896 176.300 0.273 0.000 0.467 267 M CA 0.978 56.340 55.300 0.102 0.000 0.554 267 M CB -2.440 30.114 32.600 -0.077 0.000 1.977 267 M HN 0.296 nan 8.290 nan 0.000 0.846 268 G N -0.423 108.545 108.800 0.280 0.000 3.327 268 G HA2 0.438 4.398 3.960 0.000 0.000 0.240 268 G HA3 0.438 4.398 3.960 0.000 0.000 0.240 268 G C 1.269 176.095 174.900 -0.123 0.000 1.222 268 G CA 0.889 46.190 45.100 0.334 0.000 0.871 268 G HN 1.125 nan 8.290 nan 0.000 0.525 269 G N 1.338 109.991 108.800 -0.245 0.000 2.684 269 G HA2 -0.342 3.618 3.960 0.000 0.000 0.342 269 G HA3 -0.342 3.618 3.960 0.000 0.000 0.342 269 G C -0.409 174.259 174.900 -0.386 0.000 1.316 269 G CA 0.745 45.496 45.100 -0.582 0.000 0.994 269 G HN 0.326 nan 8.290 nan 0.000 0.541 270 P HA -0.163 nan 4.420 nan 0.000 0.217 270 P C 2.071 179.270 177.300 -0.168 0.000 1.158 270 P CA 2.398 65.371 63.100 -0.213 0.000 0.887 270 P CB -0.187 31.427 31.700 -0.143 0.000 0.792 271 R N -0.490 119.901 120.500 -0.182 0.000 2.075 271 R HA -0.132 4.208 4.340 0.000 0.000 0.232 271 R C 2.357 178.571 176.300 -0.143 0.000 1.126 271 R CA 1.410 57.407 56.100 -0.171 0.000 0.963 271 R CB -0.884 29.297 30.300 -0.198 0.000 0.858 271 R HN 0.275 nan 8.270 nan 0.000 0.435 272 E N 1.244 121.389 120.200 -0.092 0.000 2.209 272 E HA -0.185 4.165 4.350 0.000 0.000 0.196 272 E C 1.854 178.283 176.600 -0.285 0.000 0.993 272 E CA 1.288 57.669 56.400 -0.031 0.000 0.819 272 E CB -0.006 29.689 29.700 -0.008 0.000 0.745 272 E HN 0.370 nan 8.360 nan 0.000 0.477 273 A N 0.586 123.275 122.820 -0.220 0.000 1.873 273 A HA -0.127 4.193 4.320 0.000 0.000 0.215 273 A C 2.183 179.673 177.584 -0.157 0.000 1.186 273 A CA 1.375 53.266 52.037 -0.243 0.000 0.616 273 A CB -0.577 18.264 19.000 -0.267 0.000 0.823 273 A HN 0.346 nan 8.150 nan 0.000 0.442 274 I N -2.289 118.187 120.570 -0.156 0.000 2.163 274 I HA -0.283 3.887 4.170 0.000 0.000 0.243 274 I C 2.405 178.402 176.117 -0.201 0.000 1.085 274 I CA 1.591 62.776 61.300 -0.191 0.000 1.347 274 I CB -0.385 37.444 38.000 -0.285 0.000 1.044 274 I HN 0.677 nan 8.210 nan 0.000 0.408 275 W N 1.934 122.975 121.300 -0.432 0.000 2.317 275 W HA -0.259 4.401 4.660 0.000 0.000 0.318 275 W C 2.664 178.994 176.519 -0.315 0.000 1.227 275 W CA 2.039 59.089 57.345 -0.492 0.000 1.269 275 W CB -1.044 28.150 29.460 -0.443 0.000 1.155 275 W HN 0.245 nan 8.180 nan 0.000 0.484 276 H N -1.018 117.882 119.070 -0.285 0.000 2.319 276 H HA -0.140 4.416 4.556 0.000 0.000 0.299 276 H C 2.313 177.155 175.328 -0.811 0.000 1.092 276 H CA 1.282 57.015 56.048 -0.526 0.000 1.302 276 H CB -0.461 29.158 29.762 -0.239 0.000 1.373 276 H HN 0.190 nan 8.280 nan 0.000 0.497 277 A N 1.026 123.489 122.820 -0.595 0.000 1.940 277 A HA -0.168 4.152 4.320 0.000 0.000 0.219 277 A C 2.392 179.741 177.584 -0.391 0.000 1.176 277 A CA 1.399 53.091 52.037 -0.576 0.000 0.631 277 A CB -0.669 18.198 19.000 -0.222 0.000 0.814 277 A HN 0.322 nan 8.150 nan 0.000 0.446 278 I N -0.388 119.958 120.570 -0.373 0.000 2.142 278 I HA -0.259 3.911 4.170 0.000 0.000 0.240 278 I C 2.316 178.315 176.117 -0.197 0.000 1.078 278 I CA 1.438 62.512 61.300 -0.375 0.000 1.343 278 I CB -0.356 37.357 38.000 -0.479 0.000 1.046 278 I HN 0.309 nan 8.210 nan 0.000 0.405 279 I N 0.234 120.686 120.570 -0.196 0.000 2.163 279 I HA -0.298 3.873 4.170 0.000 0.000 0.243 279 I C 2.656 178.814 176.117 0.069 0.000 1.085 279 I CA 1.308 62.590 61.300 -0.029 0.000 1.347 279 I CB -0.412 37.498 38.000 -0.150 0.000 1.044 279 I HN 0.139 nan 8.210 nan 0.000 0.408 280 R N 0.942 121.361 120.500 -0.136 0.000 2.096 280 R HA -0.141 4.199 4.340 0.000 0.000 0.235 280 R C 2.166 178.484 176.300 0.030 0.000 1.127 280 R CA 1.168 57.227 56.100 -0.069 0.000 0.968 280 R CB -0.508 29.655 30.300 -0.227 0.000 0.861 280 R HN 0.321 nan 8.270 nan 0.000 0.440 281 K N 0.247 120.632 120.400 -0.024 0.000 2.057 281 K HA -0.090 4.230 4.320 0.000 0.000 0.206 281 K C 1.328 177.965 176.600 0.062 0.000 1.050 281 K CA 1.433 57.733 56.287 0.023 0.000 0.935 281 K CB -0.003 32.490 32.500 -0.012 0.000 0.715 281 K HN 0.114 nan 8.250 nan 0.000 0.439 282 N N 0.474 119.208 118.700 0.057 0.000 2.244 282 N HA -0.136 4.604 4.740 0.000 0.000 0.183 282 N C 1.331 176.808 175.510 -0.055 0.000 1.016 282 N CA 1.216 54.277 53.050 0.019 0.000 0.866 282 N CB -0.331 38.164 38.487 0.013 0.000 0.980 282 N HN 0.383 nan 8.380 nan 0.000 0.430 283 H N -0.805 118.271 119.070 0.010 0.000 2.555 283 H HA 0.179 4.735 4.556 0.000 0.000 0.269 283 H C 1.294 176.648 175.328 0.043 0.000 0.988 283 H CA 0.873 56.912 56.048 -0.015 0.000 1.178 283 H CB 0.022 29.750 29.762 -0.057 0.000 1.373 283 H HN 0.377 nan 8.280 nan 0.000 0.588 284 G N -0.858 108.055 108.800 0.189 0.000 2.163 284 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 284 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 284 G C 0.333 175.410 174.900 0.294 0.000 0.991 284 G CA -0.074 45.186 45.100 0.266 0.000 0.653 284 G HN 0.625 nan 8.290 nan 0.000 0.518 285 A N 0.473 123.425 122.820 0.219 0.000 2.363 285 A HA 0.721 5.041 4.320 0.000 0.000 0.270 285 A C 1.559 179.205 177.584 0.104 0.000 1.121 285 A CA 1.230 53.347 52.037 0.134 0.000 0.800 285 A CB 0.511 19.593 19.000 0.137 0.000 1.052 285 A HN 1.415 nan 8.150 nan 0.000 0.493 286 T N -0.440 114.177 114.554 0.106 0.000 3.067 286 T HA 0.201 4.551 4.350 0.000 0.000 0.257 286 T C 0.417 175.129 174.700 0.018 0.000 1.105 286 T CA 1.049 63.199 62.100 0.083 0.000 1.104 286 T CB -0.329 68.622 68.868 0.137 0.000 0.925 286 T HN 0.731 nan 8.240 nan 0.000 0.498 287 H N -0.580 118.523 119.070 0.054 0.000 2.980 287 H HA 0.679 5.235 4.556 0.000 0.000 0.367 287 H C -1.919 173.534 175.328 0.208 0.000 1.206 287 H CA -1.573 54.534 56.048 0.098 0.000 1.126 287 H CB 1.515 31.306 29.762 0.048 0.000 1.838 287 H HN 0.182 nan 8.280 nan 0.000 0.552 288 F N 1.659 121.715 119.950 0.176 0.000 2.573 288 F HA 0.489 5.016 4.527 0.000 0.000 0.316 288 F C -1.492 174.412 175.800 0.173 0.000 1.148 288 F CA -0.798 57.289 58.000 0.143 0.000 0.940 288 F CB 0.936 39.988 39.000 0.087 0.000 1.214 288 F HN 0.476 nan 8.300 nan 0.000 0.448 289 I N 6.484 126.780 120.570 -0.458 0.000 2.496 289 I HA 0.355 4.525 4.170 0.000 0.000 0.285 289 I C -0.721 175.136 176.117 -0.434 0.000 1.080 289 I CA -0.476 60.686 61.300 -0.229 0.000 1.404 289 I CB 1.004 39.102 38.000 0.165 0.000 1.403 289 I HN 0.309 nan 8.210 nan 0.000 0.539 290 V N 6.087 125.948 119.914 -0.089 0.000 2.483 290 V HA 0.639 4.759 4.120 0.000 0.000 0.297 290 V C 0.449 176.664 176.094 0.201 0.000 1.027 290 V CA -0.412 61.907 62.300 0.033 0.000 0.855 290 V CB 1.223 32.993 31.823 -0.088 0.000 0.995 290 V HN 0.944 nan 8.190 nan 0.000 0.424 291 G N 3.399 112.361 108.800 0.271 0.000 3.122 291 G HA2 0.483 4.443 3.960 0.000 0.000 0.180 291 G HA3 0.483 4.443 3.960 0.000 0.000 0.180 291 G C -0.374 174.597 174.900 0.119 0.000 1.279 291 G CA -0.935 44.324 45.100 0.266 0.000 0.987 291 G HN 0.672 nan 8.290 nan 0.000 0.589 292 R N 0.333 120.846 120.500 0.022 0.000 2.401 292 R HA 0.169 4.509 4.340 0.000 0.000 0.299 292 R C -0.500 175.719 176.300 -0.135 0.000 1.064 292 R CA 0.418 56.342 56.100 -0.293 0.000 1.000 292 R CB -0.014 30.130 30.300 -0.261 0.000 0.973 292 R HN 0.555 nan 8.270 nan 0.000 0.438 293 D N 1.977 122.274 120.400 -0.171 0.000 2.870 293 D HA -0.226 4.414 4.640 0.000 0.000 0.228 293 D C -0.575 175.763 176.300 0.064 0.000 1.147 293 D CA 1.136 55.126 54.000 -0.017 0.000 0.757 293 D CB -1.249 39.556 40.800 0.009 0.000 1.091 293 D HN 0.769 nan 8.370 nan 0.000 0.429 294 H N -0.262 118.793 119.070 -0.024 0.000 3.140 294 H HA 0.196 4.752 4.556 0.000 0.000 0.316 294 H C 1.413 176.747 175.328 0.011 0.000 0.986 294 H CA 1.408 57.461 56.048 0.009 0.000 1.397 294 H CB 0.433 30.208 29.762 0.021 0.000 1.377 294 H HN 0.280 nan 8.280 nan 0.000 0.585 295 A N 2.853 125.665 122.820 -0.014 0.000 2.765 295 A HA -0.205 4.116 4.320 0.000 0.000 0.286 295 A C 1.036 178.671 177.584 0.084 0.000 1.457 295 A CA 1.148 53.227 52.037 0.069 0.000 0.899 295 A CB -2.058 17.038 19.000 0.158 0.000 0.983 295 A HN 1.042 nan 8.150 nan 0.000 0.584 296 G N -0.598 108.266 108.800 0.106 0.000 2.372 296 G HA2 0.534 4.494 3.960 0.000 0.000 0.283 296 G HA3 0.534 4.494 3.960 0.000 0.000 0.283 296 G C -1.140 173.823 174.900 0.106 0.000 1.177 296 G CA -0.640 44.588 45.100 0.214 0.000 0.842 296 G HN 0.344 nan 8.290 nan 0.000 0.503 297 P HA 0.216 nan 4.420 nan 0.000 0.243 297 P C 1.111 178.433 177.300 0.037 0.000 1.672 297 P CA 0.629 63.645 63.100 -0.139 0.000 1.000 297 P CB 0.228 31.613 31.700 -0.524 0.000 1.562 298 G N 1.185 110.095 108.800 0.184 0.000 2.527 298 G HA2 -0.204 3.757 3.960 0.000 0.000 0.262 298 G HA3 -0.204 3.757 3.960 0.000 0.000 0.262 298 G C -0.322 174.785 174.900 0.345 0.000 1.153 298 G CA 0.177 45.417 45.100 0.233 0.000 0.954 298 G HN 0.689 nan 8.290 nan 0.000 0.552 299 S N 0.281 116.120 115.700 0.233 0.000 2.599 299 S HA 0.696 5.166 4.470 0.000 0.000 0.287 299 S C -0.028 174.470 174.600 -0.170 0.000 1.105 299 S CA 0.304 58.450 58.200 -0.090 0.000 0.899 299 S CB 2.066 65.222 63.200 -0.074 0.000 1.100 299 S HN 1.815 nan 8.310 nan 0.000 0.482 300 N N 0.768 119.097 118.700 -0.619 0.000 2.332 300 N HA 0.273 5.013 4.740 0.000 0.000 0.282 300 N C 1.148 176.590 175.510 -0.113 0.000 1.288 300 N CA 0.035 52.889 53.050 -0.328 0.000 0.949 300 N CB -0.220 38.003 38.487 -0.441 0.000 1.108 300 N HN 0.533 nan 8.380 nan 0.000 0.542 301 S N -1.962 113.707 115.700 -0.051 0.000 2.368 301 S HA -0.098 4.372 4.470 0.000 0.000 0.224 301 S C 1.795 176.371 174.600 -0.040 0.000 1.029 301 S CA 1.519 59.705 58.200 -0.024 0.000 0.988 301 S CB -0.945 62.253 63.200 -0.002 0.000 0.838 301 S HN 0.755 nan 8.310 nan 0.000 0.462 302 K N 0.497 120.860 120.400 -0.061 0.000 2.632 302 K HA 0.365 4.685 4.320 0.000 0.000 0.196 302 K C 1.377 177.938 176.600 -0.066 0.000 1.023 302 K CA 0.999 57.253 56.287 -0.055 0.000 1.098 302 K CB -1.842 30.624 32.500 -0.056 0.000 0.862 302 K HN 1.035 nan 8.250 nan 0.000 0.504 303 G N -1.892 106.862 108.800 -0.077 0.000 2.189 303 G HA2 -0.132 3.828 3.960 0.000 0.000 0.267 303 G HA3 -0.132 3.828 3.960 0.000 0.000 0.267 303 G C 0.346 175.184 174.900 -0.102 0.000 0.975 303 G CA 1.040 46.098 45.100 -0.071 0.000 0.644 303 G HN 1.434 nan 8.290 nan 0.000 0.537 304 E N 0.932 121.039 120.200 -0.155 0.000 2.259 304 E HA 0.514 4.864 4.350 0.000 0.000 0.281 304 E C 0.075 176.493 176.600 -0.304 0.000 1.037 304 E CA 0.063 56.356 56.400 -0.178 0.000 0.854 304 E CB 0.147 29.746 29.700 -0.168 0.000 1.051 304 E HN 0.763 nan 8.360 nan 0.000 0.409 305 D N 0.837 121.117 120.400 -0.201 0.000 2.277 305 D HA 0.313 4.953 4.640 0.000 0.000 0.249 305 D C 0.235 176.408 176.300 -0.213 0.000 1.134 305 D CA -0.744 53.130 54.000 -0.209 0.000 0.863 305 D CB 0.614 41.409 40.800 -0.008 0.000 1.143 305 D HN 0.375 nan 8.370 nan 0.000 0.458 306 F N 0.884 120.741 119.950 -0.155 0.000 2.106 306 F HA -0.163 4.364 4.527 0.000 0.000 0.299 306 F C 0.517 176.001 175.800 -0.526 0.000 1.082 306 F CA 1.323 59.090 58.000 -0.389 0.000 1.244 306 F CB -0.856 37.791 39.000 -0.589 0.000 0.997 306 F HN 0.374 nan 8.300 nan 0.000 0.486 307 Y N -1.776 118.690 120.300 0.278 0.000 2.605 307 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 307 Y C 0.652 176.629 175.900 0.129 0.000 1.036 307 Y CA -1.627 56.585 58.100 0.186 0.000 1.065 307 Y CB 0.817 39.383 38.460 0.177 0.000 1.288 307 Y HN -0.163 nan 8.280 nan 0.000 0.481 308 G N 0.775 109.738 108.800 0.272 0.000 2.504 308 G HA2 0.567 4.527 3.960 0.000 0.000 0.288 308 G HA3 0.567 4.527 3.960 0.000 0.000 0.288 308 G C -2.917 172.062 174.900 0.132 0.000 1.182 308 G CA -1.732 43.478 45.100 0.183 0.000 0.894 308 G HN 0.259 nan 8.290 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.272 309 P C -0.586 176.640 177.300 -0.124 0.000 1.240 309 P CA 0.087 63.084 63.100 -0.171 0.000 0.791 309 P CB 0.120 31.690 31.700 -0.216 0.000 0.978 310 Y N -1.859 118.442 120.300 0.002 0.000 4.879 310 Y HA -0.331 4.220 4.550 0.000 0.000 0.235 310 Y C 1.446 177.111 175.900 -0.392 0.000 0.988 310 Y CA 1.110 59.118 58.100 -0.153 0.000 1.960 310 Y CB -2.606 35.763 38.460 -0.152 0.000 1.534 310 Y HN 0.329 nan 8.280 nan 0.000 0.550 311 D N 0.185 120.539 120.400 -0.076 0.000 2.117 311 D HA -0.091 4.549 4.640 0.000 0.000 0.198 311 D C 2.174 178.455 176.300 -0.031 0.000 0.982 311 D CA 1.454 55.452 54.000 -0.003 0.000 0.828 311 D CB -0.439 40.450 40.800 0.148 0.000 0.967 311 D HN 0.538 nan 8.370 nan 0.000 0.464 312 A N 0.686 123.478 122.820 -0.047 0.000 1.972 312 A HA -0.232 4.088 4.320 0.000 0.000 0.219 312 A C 2.044 179.603 177.584 -0.041 0.000 1.169 312 A CA 1.337 53.341 52.037 -0.054 0.000 0.635 312 A CB -0.525 18.441 19.000 -0.057 0.000 0.810 312 A HN 0.255 nan 8.150 nan 0.000 0.446 313 Q N -1.209 118.551 119.800 -0.066 0.000 2.167 313 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 313 Q C 1.822 177.855 176.000 0.056 0.000 0.970 313 Q CA 1.608 57.401 55.803 -0.017 0.000 0.855 313 Q CB -0.298 28.442 28.738 0.003 0.000 0.911 313 Q HN 0.913 nan 8.270 nan 0.000 0.438 314 H N 0.199 119.326 119.070 0.096 0.000 2.299 314 H HA -0.031 4.525 4.556 0.000 0.000 0.302 314 H C 2.244 177.620 175.328 0.080 0.000 1.078 314 H CA 0.659 56.755 56.048 0.079 0.000 1.323 314 H CB 0.038 29.849 29.762 0.083 0.000 1.381 314 H HN 0.292 nan 8.280 nan 0.000 0.498 315 A N 0.704 123.648 122.820 0.206 0.000 1.883 315 A HA -0.180 4.140 4.320 0.000 0.000 0.217 315 A C 2.502 180.214 177.584 0.213 0.000 1.186 315 A CA 1.761 53.908 52.037 0.183 0.000 0.624 315 A CB -1.076 17.986 19.000 0.104 0.000 0.822 315 A HN 0.314 nan 8.150 nan 0.000 0.444 316 V N 0.084 120.073 119.914 0.126 0.000 2.720 316 V HA -0.195 3.925 4.120 0.000 0.000 0.256 316 V C 2.397 178.592 176.094 0.169 0.000 1.082 316 V CA 2.774 65.148 62.300 0.123 0.000 1.101 316 V CB -0.366 31.493 31.823 0.061 0.000 0.693 316 V HN 0.764 nan 8.190 nan 0.000 0.479 317 E N 0.791 121.082 120.200 0.153 0.000 2.072 317 E HA -0.226 4.124 4.350 0.000 0.000 0.190 317 E C 2.100 178.750 176.600 0.084 0.000 0.982 317 E CA 1.585 58.055 56.400 0.118 0.000 0.803 317 E CB -0.423 29.351 29.700 0.122 0.000 0.755 317 E HN 0.503 nan 8.360 nan 0.000 0.453 318 K N -0.551 119.893 120.400 0.073 0.000 2.173 318 K HA -0.181 4.139 4.320 0.000 0.000 0.207 318 K C 0.510 176.907 176.600 -0.339 0.000 1.046 318 K CA 1.479 57.680 56.287 -0.142 0.000 0.929 318 K CB -0.358 32.025 32.500 -0.195 0.000 0.720 318 K HN 0.310 nan 8.250 nan 0.000 0.453 319 Y N -0.789 119.525 120.300 0.024 0.000 2.720 319 Y HA 0.285 4.835 4.550 0.000 0.000 0.277 319 Y C 1.718 177.634 175.900 0.027 0.000 1.144 319 Y CA 0.208 58.323 58.100 0.025 0.000 1.221 319 Y CB -0.343 38.133 38.460 0.025 0.000 1.163 319 Y HN 0.043 nan 8.280 nan 0.000 0.537 320 K N 0.245 120.715 120.400 0.116 0.000 2.107 320 K HA -0.238 4.082 4.320 0.000 0.000 0.211 320 K C 1.402 178.045 176.600 0.072 0.000 1.049 320 K CA 2.507 58.843 56.287 0.081 0.000 0.927 320 K CB -0.814 31.713 32.500 0.046 0.000 0.714 320 K HN 0.364 nan 8.250 nan 0.000 0.452 321 D N -0.495 119.941 120.400 0.060 0.000 2.317 321 D HA -0.042 4.598 4.640 0.000 0.000 0.211 321 D C 1.506 177.854 176.300 0.080 0.000 0.966 321 D CA 0.980 55.011 54.000 0.052 0.000 0.876 321 D CB 0.299 41.115 40.800 0.026 0.000 0.927 321 D HN 0.754 nan 8.370 nan 0.000 0.519 322 E N -0.340 119.940 120.200 0.134 0.000 2.413 322 E HA 0.151 4.502 4.350 0.000 0.000 0.203 322 E C 0.359 177.075 176.600 0.193 0.000 0.957 322 E CA -0.077 56.423 56.400 0.167 0.000 0.950 322 E CB 0.836 30.676 29.700 0.233 0.000 0.957 322 E HN 0.133 nan 8.360 nan 0.000 0.497 323 L N 1.484 122.806 121.223 0.165 0.000 2.278 323 L HA 0.273 4.613 4.340 0.000 0.000 0.287 323 L C 0.952 177.876 176.870 0.090 0.000 1.072 323 L CA -0.503 54.406 54.840 0.114 0.000 0.819 323 L CB 0.964 43.056 42.059 0.053 0.000 1.176 323 L HN 0.053 nan 8.230 nan 0.000 0.435 324 G N 5.363 114.230 108.800 0.112 0.000 3.471 324 G HA2 0.322 4.282 3.960 0.000 0.000 0.254 324 G HA3 0.322 4.282 3.960 0.000 0.000 0.254 324 G C -0.139 174.778 174.900 0.028 0.000 1.199 324 G CA 0.140 45.282 45.100 0.071 0.000 1.683 324 G HN 0.557 nan 8.290 nan 0.000 0.625 325 I N -1.744 118.830 120.570 0.008 0.000 2.680 325 I HA 0.320 4.491 4.170 0.000 0.000 0.291 325 I C -0.986 175.116 176.117 -0.023 0.000 1.244 325 I CA -0.893 60.396 61.300 -0.018 0.000 1.042 325 I CB 2.296 40.301 38.000 0.009 0.000 1.277 325 I HN 0.042 nan 8.210 nan 0.000 0.423 326 E N 6.109 126.233 120.200 -0.127 0.000 2.217 326 E HA 0.282 4.632 4.350 0.000 0.000 0.279 326 E C -1.089 175.541 176.600 0.050 0.000 1.068 326 E CA -0.414 55.922 56.400 -0.106 0.000 0.882 326 E CB 1.124 30.626 29.700 -0.329 0.000 1.039 326 E HN 0.473 nan 8.360 nan 0.000 0.418 327 V N 4.961 124.926 119.914 0.085 0.000 2.583 327 V HA 0.092 4.212 4.120 0.000 0.000 0.287 327 V C 0.032 176.172 176.094 0.076 0.000 1.051 327 V CA -0.404 61.968 62.300 0.119 0.000 1.010 327 V CB 1.541 33.426 31.823 0.104 0.000 0.988 327 V HN 0.438 nan 8.190 nan 0.000 0.478 328 V N 5.412 125.362 119.914 0.060 0.000 2.334 328 V HA 0.355 4.475 4.120 0.000 0.000 0.281 328 V C 0.113 176.157 176.094 -0.083 0.000 1.016 328 V CA -0.657 61.629 62.300 -0.023 0.000 0.832 328 V CB 1.262 33.097 31.823 0.020 0.000 0.999 328 V HN 0.932 nan 8.190 nan 0.000 0.439 329 E N 3.947 124.049 120.200 -0.165 0.000 2.283 329 E HA 0.686 5.036 4.350 0.000 0.000 0.267 329 E C -1.411 174.993 176.600 -0.326 0.000 1.045 329 E CA -0.361 55.975 56.400 -0.106 0.000 0.884 329 E CB 1.843 31.522 29.700 -0.035 0.000 1.106 329 E HN 0.504 nan 8.360 nan 0.000 0.408 330 F N 0.445 120.467 119.950 0.119 0.000 2.608 330 F HA 0.190 4.717 4.527 0.000 0.000 0.309 330 F C -0.049 175.885 175.800 0.223 0.000 1.103 330 F CA -1.038 57.040 58.000 0.130 0.000 0.954 330 F CB 1.970 41.039 39.000 0.115 0.000 1.267 330 F HN 0.180 nan 8.300 nan 0.000 0.444 331 Q N 1.852 121.900 119.800 0.413 0.000 2.193 331 Q HA 0.399 4.739 4.340 0.000 0.000 0.246 331 Q C -0.209 176.027 176.000 0.393 0.000 0.959 331 Q CA -1.214 54.853 55.803 0.441 0.000 0.904 331 Q CB 1.748 30.587 28.738 0.168 0.000 1.238 331 Q HN 0.808 nan 8.270 nan 0.000 0.469 332 M N 0.948 120.788 119.600 0.400 0.000 2.256 332 M HA -0.072 4.408 4.480 0.000 0.000 0.392 332 M C -1.162 175.253 176.300 0.191 0.000 1.406 332 M CA 0.446 55.894 55.300 0.247 0.000 0.861 332 M CB 0.147 32.887 32.600 0.232 0.000 1.977 332 M HN 0.263 nan 8.290 nan 0.000 0.492 333 V N 6.486 126.479 119.914 0.133 0.000 2.472 333 V HA 0.661 4.782 4.120 0.000 0.000 0.290 333 V C 0.185 176.373 176.094 0.157 0.000 1.037 333 V CA -0.259 62.112 62.300 0.118 0.000 0.908 333 V CB 1.613 33.446 31.823 0.017 0.000 0.985 333 V HN 1.065 nan 8.190 nan 0.000 0.454 334 T N 2.207 116.866 114.554 0.175 0.000 2.864 334 T HA 0.518 4.869 4.350 0.000 0.000 0.289 334 T C -1.203 173.585 174.700 0.148 0.000 1.082 334 T CA -0.655 61.558 62.100 0.189 0.000 1.009 334 T CB 1.594 70.521 68.868 0.098 0.000 1.234 334 T HN 0.377 nan 8.240 nan 0.000 0.526 335 Y N 1.459 121.693 120.300 -0.109 0.000 2.341 335 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 335 Y C -0.753 174.887 175.900 -0.433 0.000 0.997 335 Y CA -1.804 56.014 58.100 -0.469 0.000 1.149 335 Y CB 0.400 38.579 38.460 -0.468 0.000 1.171 335 Y HN 0.490 nan 8.280 nan 0.000 0.494 336 L N 10.169 130.810 121.223 -0.970 0.000 2.288 336 L HA 0.272 4.612 4.340 0.000 0.000 0.283 336 L C -1.831 174.354 176.870 -1.141 0.000 1.072 336 L CA -1.749 52.621 54.840 -0.783 0.000 0.862 336 L CB 0.952 42.745 42.059 -0.444 0.000 1.245 336 L HN 0.541 nan 8.230 nan 0.000 0.432 337 P HA -0.170 nan 4.420 nan 0.000 0.215 337 P C 0.883 177.923 177.300 -0.434 0.000 1.157 337 P CA 1.175 63.786 63.100 -0.814 0.000 0.874 337 P CB 0.305 31.702 31.700 -0.505 0.000 0.790 338 D N -1.255 118.949 120.400 -0.327 0.000 2.182 338 D HA -0.100 4.541 4.640 0.000 0.000 0.201 338 D C 1.514 177.710 176.300 -0.174 0.000 0.986 338 D CA 1.623 55.503 54.000 -0.200 0.000 0.847 338 D CB -0.687 40.017 40.800 -0.160 0.000 0.942 338 D HN 0.271 nan 8.370 nan 0.000 0.467 339 T N -0.804 113.615 114.554 -0.224 0.000 3.014 339 T HA 0.010 4.360 4.350 0.000 0.000 0.250 339 T C 0.184 174.795 174.700 -0.148 0.000 1.060 339 T CA 0.132 62.137 62.100 -0.159 0.000 1.040 339 T CB 0.422 69.199 68.868 -0.151 0.000 0.971 339 T HN -0.017 nan 8.240 nan 0.000 0.497 340 D N 2.483 122.726 120.400 -0.261 0.000 3.357 340 D HA -0.148 4.492 4.640 0.000 0.000 0.238 340 D C -0.176 176.098 176.300 -0.044 0.000 1.126 340 D CA 0.996 54.917 54.000 -0.130 0.000 0.984 340 D CB -0.958 39.883 40.800 0.069 0.000 0.925 340 D HN 0.820 nan 8.370 nan 0.000 0.414 341 E N -0.146 119.919 120.200 -0.225 0.000 2.422 341 E HA 0.539 4.890 4.350 0.000 0.000 0.280 341 E C -1.321 175.131 176.600 -0.247 0.000 1.091 341 E CA -1.097 55.278 56.400 -0.042 0.000 0.849 341 E CB 0.610 30.308 29.700 -0.004 0.000 1.353 341 E HN 0.069 nan 8.360 nan 0.000 0.449 342 Y N -0.050 120.299 120.300 0.083 0.000 2.485 342 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 342 Y C 0.119 176.040 175.900 0.034 0.000 0.998 342 Y CA -0.789 57.357 58.100 0.076 0.000 1.059 342 Y CB 2.107 40.614 38.460 0.078 0.000 1.234 342 Y HN 0.744 nan 8.280 nan 0.000 0.461 343 R N 0.224 120.829 120.500 0.175 0.000 2.728 343 R HA 0.635 4.975 4.340 0.000 0.000 0.274 343 R C -3.556 172.822 176.300 0.130 0.000 1.030 343 R CA -2.319 53.860 56.100 0.132 0.000 0.876 343 R CB 1.309 31.656 30.300 0.078 0.000 1.259 343 R HN 0.231 nan 8.270 nan 0.000 0.468 344 P HA -0.001 nan 4.420 nan 0.000 0.275 344 P C 1.168 178.530 177.300 0.104 0.000 1.228 344 P CA -0.536 62.660 63.100 0.160 0.000 0.786 344 P CB 0.892 32.709 31.700 0.194 0.000 0.927 345 V N 0.657 120.634 119.914 0.104 0.000 2.527 345 V HA -0.308 3.812 4.120 0.000 0.000 0.255 345 V C 1.282 177.400 176.094 0.040 0.000 1.081 345 V CA 2.433 64.774 62.300 0.068 0.000 1.092 345 V CB -1.927 29.946 31.823 0.082 0.000 0.673 345 V HN 0.569 nan 8.190 nan 0.000 0.470 346 D N -0.649 119.775 120.400 0.040 0.000 2.378 346 D HA -0.137 4.503 4.640 0.000 0.000 0.227 346 D C 1.915 178.224 176.300 0.014 0.000 1.012 346 D CA 1.048 55.057 54.000 0.014 0.000 0.905 346 D CB -0.225 40.574 40.800 -0.002 0.000 0.895 346 D HN 0.595 nan 8.370 nan 0.000 0.532 347 Q N -0.239 119.576 119.800 0.024 0.000 2.214 347 Q HA 0.189 4.529 4.340 0.000 0.000 0.229 347 Q C -0.309 175.693 176.000 0.003 0.000 0.835 347 Q CA -0.181 55.631 55.803 0.016 0.000 0.953 347 Q CB 1.646 30.402 28.738 0.031 0.000 1.131 347 Q HN 0.163 nan 8.270 nan 0.000 0.501 348 V N 4.135 124.049 119.914 -0.001 0.000 2.446 348 V HA 0.097 4.217 4.120 0.000 0.000 0.276 348 V C -1.990 174.089 176.094 -0.024 0.000 1.030 348 V CA -1.048 61.238 62.300 -0.022 0.000 1.033 348 V CB -0.090 31.714 31.823 -0.031 0.000 0.993 348 V HN 0.125 nan 8.190 nan 0.000 0.477 349 P HA 0.273 nan 4.420 nan 0.000 0.272 349 P C 0.798 178.079 177.300 -0.031 0.000 1.240 349 P CA 0.287 63.370 63.100 -0.028 0.000 0.791 349 P CB 0.481 32.163 31.700 -0.030 0.000 0.978 350 A N 1.832 124.637 122.820 -0.026 0.000 2.722 350 A HA -0.219 4.101 4.320 0.000 0.000 0.331 350 A C 1.565 179.131 177.584 -0.031 0.000 1.052 350 A CA 2.178 54.200 52.037 -0.025 0.000 1.262 350 A CB -2.101 16.885 19.000 -0.024 0.000 0.594 350 A HN 0.701 nan 8.150 nan 0.000 0.441 351 G N -1.389 107.391 108.800 -0.034 0.000 3.717 351 G HA2 0.475 4.435 3.960 0.000 0.000 0.258 351 G HA3 0.475 4.435 3.960 0.000 0.000 0.258 351 G C -0.456 174.412 174.900 -0.054 0.000 1.088 351 G CA 0.312 45.389 45.100 -0.040 0.000 1.737 351 G HN 0.659 nan 8.290 nan 0.000 0.648 352 V N 2.467 122.344 119.914 -0.062 0.000 2.370 352 V HA 0.274 4.395 4.120 0.000 0.000 0.279 352 V C -0.082 175.949 176.094 -0.105 0.000 1.029 352 V CA -1.225 61.023 62.300 -0.087 0.000 0.870 352 V CB 1.423 33.192 31.823 -0.091 0.000 0.984 352 V HN 0.338 nan 8.190 nan 0.000 0.451 353 K N 3.051 123.374 120.400 -0.129 0.000 2.286 353 K HA 0.431 4.751 4.320 0.000 0.000 0.256 353 K C 0.366 176.848 176.600 -0.197 0.000 0.999 353 K CA -0.049 56.150 56.287 -0.147 0.000 0.908 353 K CB 0.433 32.837 32.500 -0.159 0.000 0.981 353 K HN 0.954 nan 8.250 nan 0.000 0.500 354 T N -2.423 112.019 114.554 -0.186 0.000 2.816 354 T HA 0.765 5.115 4.350 0.000 0.000 0.299 354 T C -0.598 173.978 174.700 -0.206 0.000 1.230 354 T CA -1.046 60.925 62.100 -0.214 0.000 1.007 354 T CB 1.158 69.956 68.868 -0.117 0.000 1.289 354 T HN 0.314 nan 8.240 nan 0.000 0.508 355 L N 0.926 122.018 121.223 -0.218 0.000 2.466 355 L HA 0.762 5.102 4.340 0.000 0.000 0.258 355 L C -1.363 175.533 176.870 0.043 0.000 0.973 355 L CA -0.931 53.788 54.840 -0.200 0.000 0.826 355 L CB 2.511 44.191 42.059 -0.631 0.000 1.372 355 L HN 1.022 nan 8.230 nan 0.000 0.409 356 N N 1.775 120.620 118.700 0.241 0.000 2.516 356 N HA 0.486 5.226 4.740 0.000 0.000 0.268 356 N C -1.941 173.725 175.510 0.260 0.000 1.096 356 N CA -0.442 52.828 53.050 0.366 0.000 0.954 356 N CB 1.776 40.393 38.487 0.216 0.000 1.676 356 N HN 0.510 nan 8.380 nan 0.000 0.490 357 I N 2.536 123.166 120.570 0.101 0.000 2.355 357 I HA 0.312 4.482 4.170 0.000 0.000 0.288 357 I C 0.569 176.578 176.117 -0.180 0.000 0.999 357 I CA -0.654 60.481 61.300 -0.275 0.000 1.163 357 I CB 1.411 38.796 38.000 -1.025 0.000 1.316 357 I HN 0.694 nan 8.210 nan 0.000 0.454 358 S N 4.113 119.766 115.700 -0.078 0.000 2.617 358 S HA 0.216 4.686 4.470 0.000 0.000 0.259 358 S C 1.418 176.007 174.600 -0.019 0.000 1.301 358 S CA -0.098 58.099 58.200 -0.005 0.000 0.984 358 S CB 1.257 64.463 63.200 0.010 0.000 0.954 358 S HN 0.780 nan 8.310 nan 0.000 0.572 359 G N 0.206 109.029 108.800 0.040 0.000 2.440 359 G HA2 -0.145 3.816 3.960 0.000 0.000 0.218 359 G HA3 -0.145 3.816 3.960 0.000 0.000 0.218 359 G C 1.279 176.183 174.900 0.007 0.000 1.154 359 G CA 1.223 46.351 45.100 0.047 0.000 0.767 359 G HN 0.720 nan 8.290 nan 0.000 0.552 360 T N 0.388 114.943 114.554 0.001 0.000 2.777 360 T HA -0.066 4.284 4.350 0.000 0.000 0.266 360 T C 2.250 176.928 174.700 -0.037 0.000 1.040 360 T CA 1.628 63.722 62.100 -0.010 0.000 1.141 360 T CB -0.115 68.752 68.868 -0.001 0.000 0.868 360 T HN 0.384 nan 8.240 nan 0.000 0.444 361 E N 0.899 121.062 120.200 -0.061 0.000 2.110 361 E HA -0.087 4.263 4.350 0.000 0.000 0.193 361 E C 1.947 178.466 176.600 -0.135 0.000 0.988 361 E CA 0.716 57.058 56.400 -0.096 0.000 0.804 361 E CB -0.552 29.076 29.700 -0.121 0.000 0.745 361 E HN 0.302 nan 8.360 nan 0.000 0.458 362 L N 0.794 121.922 121.223 -0.158 0.000 1.994 362 L HA -0.068 4.272 4.340 0.000 0.000 0.208 362 L C 2.167 178.988 176.870 -0.083 0.000 1.071 362 L CA 1.869 56.611 54.840 -0.163 0.000 0.745 362 L CB -0.522 41.460 42.059 -0.129 0.000 0.892 362 L HN 0.030 nan 8.230 nan 0.000 0.431 363 R N -0.991 119.482 120.500 -0.044 0.000 2.127 363 R HA -0.156 4.184 4.340 0.000 0.000 0.238 363 R C 2.452 178.730 176.300 -0.037 0.000 1.134 363 R CA 1.346 57.431 56.100 -0.025 0.000 0.975 363 R CB -0.400 29.895 30.300 -0.008 0.000 0.865 363 R HN 0.368 nan 8.270 nan 0.000 0.447 364 R N 0.951 121.424 120.500 -0.045 0.000 2.073 364 R HA -0.093 4.247 4.340 0.000 0.000 0.234 364 R C 2.152 178.421 176.300 -0.052 0.000 1.134 364 R CA 1.422 57.495 56.100 -0.045 0.000 0.952 364 R CB 0.047 30.321 30.300 -0.043 0.000 0.850 364 R HN 0.207 nan 8.270 nan 0.000 0.433 365 R N 0.180 120.640 120.500 -0.068 0.000 2.090 365 R HA -0.056 4.285 4.340 0.000 0.000 0.228 365 R C 2.448 178.713 176.300 -0.058 0.000 1.110 365 R CA 0.939 56.998 56.100 -0.069 0.000 0.973 365 R CB -0.375 29.863 30.300 -0.102 0.000 0.869 365 R HN 0.263 nan 8.270 nan 0.000 0.440 366 L N 0.503 121.693 121.223 -0.055 0.000 2.046 366 L HA -0.157 4.183 4.340 0.000 0.000 0.208 366 L C 2.845 179.692 176.870 -0.038 0.000 1.077 366 L CA 1.393 56.209 54.840 -0.040 0.000 0.747 366 L CB -0.400 41.643 42.059 -0.026 0.000 0.896 366 L HN 0.178 nan 8.230 nan 0.000 0.432 367 R N 0.134 120.608 120.500 -0.044 0.000 2.115 367 R HA -0.137 4.203 4.340 0.000 0.000 0.230 367 R C 2.292 178.548 176.300 -0.073 0.000 1.111 367 R CA 1.591 57.655 56.100 -0.059 0.000 0.976 367 R CB -0.028 30.237 30.300 -0.058 0.000 0.870 367 R HN 0.386 nan 8.270 nan 0.000 0.445 368 S N -1.752 113.913 115.700 -0.059 0.000 2.535 368 S HA 0.199 4.669 4.470 0.000 0.000 0.214 368 S C 1.274 175.851 174.600 -0.039 0.000 0.980 368 S CA 0.265 58.432 58.200 -0.055 0.000 0.907 368 S CB 0.785 63.958 63.200 -0.045 0.000 0.790 368 S HN 0.578 nan 8.310 nan 0.000 0.510 369 G N 1.052 109.832 108.800 -0.033 0.000 2.179 369 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 369 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 369 G C 0.391 175.288 174.900 -0.004 0.000 0.977 369 G CA 0.062 45.151 45.100 -0.018 0.000 0.641 369 G HN 1.350 nan 8.290 nan 0.000 0.533 370 A N -0.187 122.627 122.820 -0.010 0.000 2.466 370 A HA 0.510 4.830 4.320 0.000 0.000 0.238 370 A C 0.536 178.135 177.584 0.025 0.000 1.074 370 A CA 0.676 52.719 52.037 0.012 0.000 0.774 370 A CB 0.086 19.082 19.000 -0.005 0.000 1.015 370 A HN 1.182 nan 8.150 nan 0.000 0.498 371 H N -0.030 119.014 119.070 -0.042 0.000 2.871 371 H HA 0.368 4.924 4.556 0.000 0.000 0.355 371 H C -0.505 174.773 175.328 -0.082 0.000 1.092 371 H CA 0.689 56.708 56.048 -0.049 0.000 1.420 371 H CB 0.153 29.896 29.762 -0.033 0.000 1.400 371 H HN 0.427 nan 8.280 nan 0.000 0.604 372 I N 7.171 127.374 120.570 -0.612 0.000 2.466 372 I HA 0.227 4.397 4.170 0.000 0.000 0.279 372 I C -2.144 173.600 176.117 -0.621 0.000 1.033 372 I CA -2.141 58.874 61.300 -0.474 0.000 1.123 372 I CB 1.601 39.414 38.000 -0.311 0.000 1.237 372 I HN 0.583 nan 8.210 nan 0.000 0.460 373 P HA -0.089 nan 4.420 nan 0.000 0.265 373 P C 0.416 177.409 177.300 -0.512 0.000 1.167 373 P CA 0.366 63.194 63.100 -0.453 0.000 0.760 373 P CB 0.593 31.819 31.700 -0.789 0.000 0.783 374 E N 2.178 122.215 120.200 -0.271 0.000 2.358 374 E HA -0.108 4.243 4.350 0.000 0.000 0.195 374 E C 1.545 177.972 176.600 -0.289 0.000 1.010 374 E CA 0.652 56.918 56.400 -0.223 0.000 0.856 374 E CB -0.162 29.512 29.700 -0.043 0.000 0.795 374 E HN 0.724 nan 8.360 nan 0.000 0.504 375 W N 0.104 121.276 121.300 -0.214 0.000 2.519 375 W HA -0.070 4.590 4.660 0.000 0.000 0.266 375 W C 1.503 177.812 176.519 -0.351 0.000 1.253 375 W CA 0.012 57.074 57.345 -0.473 0.000 1.274 375 W CB -0.759 28.015 29.460 -1.143 0.000 1.114 375 W HN -0.044 nan 8.180 nan 0.000 0.596 376 F N 2.051 121.366 119.950 -1.058 0.000 2.179 376 F HA 0.245 4.773 4.527 0.000 0.000 0.292 376 F C 0.755 176.257 175.800 -0.496 0.000 1.089 376 F CA 1.330 58.798 58.000 -0.886 0.000 1.295 376 F CB -0.174 38.043 39.000 -1.305 0.000 1.041 376 F HN -0.206 nan 8.300 nan 0.000 0.487 377 S N -1.563 113.677 115.700 -0.767 0.000 2.537 377 S HA 0.386 4.856 4.470 0.000 0.000 0.270 377 S C -1.527 172.837 174.600 -0.393 0.000 1.142 377 S CA -0.668 57.159 58.200 -0.622 0.000 0.870 377 S CB 0.246 63.144 63.200 -0.504 0.000 1.112 377 S HN 0.075 nan 8.310 nan 0.000 0.466 378 Y N 2.956 123.172 120.300 -0.140 0.000 2.497 378 Y HA 0.172 4.722 4.550 0.000 0.000 0.334 378 Y C -1.351 174.505 175.900 -0.074 0.000 1.199 378 Y CA -0.913 57.128 58.100 -0.098 0.000 1.425 378 Y CB 0.013 38.422 38.460 -0.085 0.000 1.291 378 Y HN 0.559 nan 8.280 nan 0.000 0.562 379 P HA -0.289 nan 4.420 nan 0.000 0.217 379 P C 1.198 178.524 177.300 0.042 0.000 1.158 379 P CA 2.252 65.380 63.100 0.047 0.000 0.887 379 P CB 0.237 31.971 31.700 0.057 0.000 0.792 380 E N -0.636 119.596 120.200 0.053 0.000 2.150 380 E HA -0.085 4.265 4.350 0.000 0.000 0.193 380 E C 2.032 178.646 176.600 0.024 0.000 0.985 380 E CA 1.049 57.465 56.400 0.026 0.000 0.814 380 E CB -1.491 28.214 29.700 0.007 0.000 0.752 380 E HN 0.143 nan 8.360 nan 0.000 0.466 381 V N 1.577 121.521 119.914 0.050 0.000 2.323 381 V HA -0.180 3.940 4.120 0.000 0.000 0.244 381 V C 2.658 178.773 176.094 0.035 0.000 1.041 381 V CA 1.284 63.608 62.300 0.039 0.000 1.025 381 V CB -0.377 31.494 31.823 0.081 0.000 0.656 381 V HN 0.077 nan 8.190 nan 0.000 0.451 382 V N 0.136 120.070 119.914 0.032 0.000 2.392 382 V HA -0.320 3.800 4.120 0.000 0.000 0.249 382 V C 2.439 178.533 176.094 0.000 0.000 1.059 382 V CA 2.409 64.715 62.300 0.009 0.000 1.051 382 V CB -0.687 31.111 31.823 -0.041 0.000 0.658 382 V HN 0.569 nan 8.190 nan 0.000 0.455 383 K N -0.045 120.356 120.400 0.001 0.000 2.032 383 K HA -0.209 4.111 4.320 0.000 0.000 0.209 383 K C 2.064 178.663 176.600 -0.001 0.000 1.048 383 K CA 1.978 58.266 56.287 0.001 0.000 0.927 383 K CB -0.296 32.207 32.500 0.005 0.000 0.712 383 K HN 0.397 nan 8.250 nan 0.000 0.441 384 I N 1.155 121.723 120.570 -0.003 0.000 2.286 384 I HA -0.286 3.885 4.170 0.000 0.000 0.248 384 I C 2.058 178.169 176.117 -0.011 0.000 1.115 384 I CA 1.020 62.314 61.300 -0.011 0.000 1.392 384 I CB -0.057 37.927 38.000 -0.027 0.000 1.065 384 I HN 0.206 nan 8.210 nan 0.000 0.418 385 L N -0.243 120.979 121.223 -0.001 0.000 2.093 385 L HA -0.161 4.180 4.340 0.000 0.000 0.208 385 L C 2.612 179.484 176.870 0.004 0.000 1.085 385 L CA 1.244 56.088 54.840 0.008 0.000 0.755 385 L CB -0.538 41.545 42.059 0.040 0.000 0.904 385 L HN 0.181 nan 8.230 nan 0.000 0.435 386 R N -0.180 120.320 120.500 -0.000 0.000 2.148 386 R HA -0.161 4.179 4.340 0.000 0.000 0.223 386 R C 2.118 178.416 176.300 -0.002 0.000 1.088 386 R CA 0.875 56.973 56.100 -0.004 0.000 0.985 386 R CB -0.122 30.174 30.300 -0.007 0.000 0.880 386 R HN 0.386 nan 8.270 nan 0.000 0.451 387 E N 0.310 120.508 120.200 -0.003 0.000 2.150 387 E HA -0.125 4.225 4.350 0.000 0.000 0.193 387 E C 1.218 177.816 176.600 -0.004 0.000 0.985 387 E CA 1.185 57.583 56.400 -0.004 0.000 0.814 387 E CB 0.220 29.917 29.700 -0.006 0.000 0.752 387 E HN 0.177 nan 8.360 nan 0.000 0.466 388 S N 0.421 116.119 115.700 -0.003 0.000 2.439 388 S HA 0.072 4.542 4.470 0.000 0.000 0.224 388 S C 0.384 174.987 174.600 0.006 0.000 1.029 388 S CA 0.091 58.290 58.200 -0.001 0.000 0.946 388 S CB 0.207 63.407 63.200 -0.001 0.000 0.797 388 S HN 0.219 nan 8.310 nan 0.000 0.504 389 N N 2.267 120.971 118.700 0.006 0.000 2.804 389 N HA 0.330 5.070 4.740 0.000 0.000 0.251 389 N C -3.230 172.282 175.510 0.003 0.000 1.250 389 N CA -0.987 52.068 53.050 0.008 0.000 0.820 389 N CB 1.492 39.985 38.487 0.010 0.000 1.156 389 N HN 0.173 nan 8.380 nan 0.000 0.512 390 P HA 0.308 nan 4.420 nan 0.000 0.274 390 P C -2.474 174.821 177.300 -0.008 0.000 1.237 390 P CA -1.076 62.026 63.100 0.003 0.000 0.793 390 P CB 0.041 31.750 31.700 0.016 0.000 0.977 391 P HA 0.204 nan 4.420 nan 0.000 0.274 391 P C 0.959 178.214 177.300 -0.076 0.000 1.246 391 P CA -0.310 62.761 63.100 -0.048 0.000 0.795 391 P CB 0.476 32.152 31.700 -0.040 0.000 1.006 392 R N 1.464 121.859 120.500 -0.176 0.000 2.139 392 R HA -0.152 4.188 4.340 0.000 0.000 0.243 392 R C 1.945 178.128 176.300 -0.196 0.000 1.145 392 R CA 1.809 57.684 56.100 -0.375 0.000 0.976 392 R CB -1.769 28.108 30.300 -0.705 0.000 0.866 392 R HN 0.568 nan 8.270 nan 0.000 0.449 393 A N 0.402 123.167 122.820 -0.091 0.000 2.076 393 A HA -0.149 4.171 4.320 0.000 0.000 0.220 393 A C 1.826 179.458 177.584 0.080 0.000 1.160 393 A CA 2.135 54.180 52.037 0.012 0.000 0.653 393 A CB -0.384 18.618 19.000 0.003 0.000 0.801 393 A HN 0.497 nan 8.150 nan 0.000 0.455 394 T N -3.938 110.658 114.554 0.070 0.000 3.091 394 T HA 0.302 4.652 4.350 0.000 0.000 0.277 394 T C 0.375 175.149 174.700 0.123 0.000 0.996 394 T CA -0.335 61.820 62.100 0.091 0.000 0.897 394 T CB -0.064 68.834 68.868 0.049 0.000 1.109 394 T HN 0.442 nan 8.240 nan 0.000 0.534 395 Q N 1.164 121.070 119.800 0.177 0.000 2.373 395 Q HA 0.536 4.876 4.340 0.000 0.000 0.255 395 Q C 0.793 176.981 176.000 0.313 0.000 0.980 395 Q CA -0.298 55.643 55.803 0.231 0.000 0.882 395 Q CB 0.875 29.787 28.738 0.291 0.000 1.249 395 Q HN 0.576 nan 8.270 nan 0.000 0.438 396 G N 0.912 109.825 108.800 0.189 0.000 2.621 396 G HA2 0.506 4.466 3.960 0.000 0.000 0.271 396 G HA3 0.506 4.466 3.960 0.000 0.000 0.271 396 G C -0.804 174.225 174.900 0.214 0.000 1.236 396 G CA -0.275 44.863 45.100 0.064 0.000 0.958 396 G HN 0.566 nan 8.290 nan 0.000 0.512 397 F N -3.146 116.836 119.950 0.054 0.000 2.741 397 F HA 0.697 5.225 4.527 0.000 0.000 0.311 397 F C -0.759 175.048 175.800 0.011 0.000 1.149 397 F CA -1.337 56.669 58.000 0.009 0.000 0.930 397 F CB 1.170 40.060 39.000 -0.183 0.000 1.312 397 F HN 0.485 nan 8.300 nan 0.000 0.450 398 T N 3.278 118.029 114.554 0.329 0.000 2.824 398 T HA 0.628 4.978 4.350 0.000 0.000 0.282 398 T C -0.963 173.835 174.700 0.162 0.000 0.993 398 T CA -0.459 61.753 62.100 0.186 0.000 0.967 398 T CB 1.436 70.408 68.868 0.172 0.000 0.960 398 T HN 0.504 nan 8.240 nan 0.000 0.441 399 I N 3.592 124.235 120.570 0.121 0.000 2.328 399 I HA 0.365 4.535 4.170 0.000 0.000 0.287 399 I C -0.683 175.404 176.117 -0.049 0.000 1.012 399 I CA -0.699 60.625 61.300 0.040 0.000 1.195 399 I CB 0.738 38.764 38.000 0.044 0.000 1.350 399 I HN 0.612 nan 8.210 nan 0.000 0.464 400 F N 7.469 127.246 119.950 -0.288 0.000 2.385 400 F HA 0.493 5.020 4.527 0.000 0.000 0.360 400 F C -0.438 175.331 175.800 -0.052 0.000 1.122 400 F CA -0.420 57.467 58.000 -0.187 0.000 1.090 400 F CB 0.916 39.727 39.000 -0.315 0.000 1.150 400 F HN 0.241 nan 8.300 nan 0.000 0.472 401 L N 5.073 126.143 121.223 -0.254 0.000 2.307 401 L HA 0.560 4.900 4.340 0.000 0.000 0.284 401 L C -0.058 176.795 176.870 -0.028 0.000 1.023 401 L CA -0.531 54.267 54.840 -0.071 0.000 0.810 401 L CB 1.977 43.977 42.059 -0.098 0.000 1.231 401 L HN 0.532 nan 8.230 nan 0.000 0.423 402 T N 1.730 116.387 114.554 0.172 0.000 2.916 402 T HA 0.843 5.194 4.350 0.000 0.000 0.298 402 T C -0.539 174.338 174.700 0.294 0.000 1.031 402 T CA -0.182 62.073 62.100 0.257 0.000 0.993 402 T CB 1.614 70.706 68.868 0.373 0.000 1.045 402 T HN 0.891 nan 8.240 nan 0.000 0.454 403 G N 2.377 111.282 108.800 0.175 0.000 2.349 403 G HA2 0.444 4.404 3.960 0.000 0.000 0.294 403 G HA3 0.444 4.404 3.960 0.000 0.000 0.294 403 G C -1.794 172.960 174.900 -0.242 0.000 1.380 403 G CA -0.846 44.218 45.100 -0.059 0.000 0.811 403 G HN 0.685 nan 8.290 nan 0.000 0.519 404 Y N 0.392 120.533 120.300 -0.264 0.000 2.459 404 Y HA 0.338 4.888 4.550 0.000 0.000 0.349 404 Y C 1.567 177.495 175.900 0.047 0.000 1.266 404 Y CA -0.098 57.928 58.100 -0.123 0.000 1.483 404 Y CB 0.606 39.057 38.460 -0.015 0.000 1.362 404 Y HN 0.426 nan 8.280 nan 0.000 0.628 405 M N 2.990 122.771 119.600 0.302 0.000 2.248 405 M HA -0.069 4.412 4.480 0.000 0.000 0.345 405 M C 0.388 176.931 176.300 0.405 0.000 1.243 405 M CA 0.599 56.054 55.300 0.260 0.000 1.090 405 M CB -0.596 32.115 32.600 0.185 0.000 1.683 405 M HN 0.959 nan 8.290 nan 0.000 0.450 406 N N 1.597 120.474 118.700 0.295 0.000 2.747 406 N HA -0.173 4.567 4.740 0.000 0.000 0.249 406 N C 0.218 175.880 175.510 0.254 0.000 1.107 406 N CA 1.059 54.276 53.050 0.278 0.000 0.707 406 N CB -0.987 37.702 38.487 0.337 0.000 1.054 406 N HN 0.738 nan 8.380 nan 0.000 0.555 407 S N -2.042 113.787 115.700 0.215 0.000 2.575 407 S HA 0.427 4.897 4.470 0.000 0.000 0.215 407 S C 1.674 176.393 174.600 0.198 0.000 0.966 407 S CA 0.723 59.033 58.200 0.185 0.000 0.911 407 S CB 0.680 63.963 63.200 0.139 0.000 0.780 407 S HN 1.217 nan 8.310 nan 0.000 0.514 408 G N 2.612 111.498 108.800 0.143 0.000 2.195 408 G HA2 -0.332 3.628 3.960 0.000 0.000 0.224 408 G HA3 -0.332 3.628 3.960 0.000 0.000 0.224 408 G C 0.838 175.618 174.900 -0.200 0.000 0.990 408 G CA 0.266 45.294 45.100 -0.119 0.000 0.639 408 G HN 0.665 nan 8.290 nan 0.000 0.514 409 K N 0.585 120.942 120.400 -0.070 0.000 2.152 409 K HA -0.053 4.268 4.320 0.000 0.000 0.206 409 K C 1.524 178.078 176.600 -0.077 0.000 1.048 409 K CA 1.969 58.214 56.287 -0.070 0.000 0.933 409 K CB -0.312 32.177 32.500 -0.019 0.000 0.721 409 K HN 0.314 nan 8.250 nan 0.000 0.447 410 D N 1.250 121.621 120.400 -0.048 0.000 2.183 410 D HA -0.040 4.600 4.640 0.000 0.000 0.203 410 D C 1.934 178.195 176.300 -0.065 0.000 0.969 410 D CA 1.257 55.233 54.000 -0.040 0.000 0.842 410 D CB 0.068 40.868 40.800 0.000 0.000 0.957 410 D HN 0.437 nan 8.370 nan 0.000 0.484 411 A N 0.302 123.058 122.820 -0.107 0.000 1.898 411 A HA -0.026 4.295 4.320 0.000 0.000 0.214 411 A C 2.096 179.587 177.584 -0.155 0.000 1.183 411 A CA 0.528 52.488 52.037 -0.129 0.000 0.622 411 A CB -0.554 18.337 19.000 -0.181 0.000 0.824 411 A HN 0.122 nan 8.150 nan 0.000 0.444 412 I N 0.113 120.559 120.570 -0.206 0.000 2.163 412 I HA -0.323 3.847 4.170 0.000 0.000 0.243 412 I C 2.998 179.051 176.117 -0.107 0.000 1.085 412 I CA 1.140 62.338 61.300 -0.170 0.000 1.347 412 I CB -0.382 37.513 38.000 -0.175 0.000 1.044 412 I HN 0.356 nan 8.210 nan 0.000 0.408 413 A N 0.919 123.683 122.820 -0.093 0.000 1.873 413 A HA -0.267 4.053 4.320 0.000 0.000 0.218 413 A C 2.404 179.955 177.584 -0.055 0.000 1.193 413 A CA 1.978 53.973 52.037 -0.071 0.000 0.629 413 A CB -0.743 18.216 19.000 -0.069 0.000 0.826 413 A HN 0.324 nan 8.150 nan 0.000 0.447 414 R N -0.736 119.733 120.500 -0.051 0.000 2.105 414 R HA -0.103 4.237 4.340 0.000 0.000 0.239 414 R C 2.468 178.748 176.300 -0.035 0.000 1.135 414 R CA 1.231 57.309 56.100 -0.037 0.000 0.967 414 R CB -0.464 29.817 30.300 -0.030 0.000 0.861 414 R HN 0.554 nan 8.270 nan 0.000 0.442 415 A N 1.039 123.832 122.820 -0.046 0.000 1.873 415 A HA -0.149 4.171 4.320 0.000 0.000 0.215 415 A C 2.052 179.618 177.584 -0.029 0.000 1.186 415 A CA 1.001 53.016 52.037 -0.038 0.000 0.616 415 A CB -0.494 18.474 19.000 -0.053 0.000 0.823 415 A HN 0.227 nan 8.150 nan 0.000 0.442 416 L N 0.049 121.251 121.223 -0.036 0.000 2.079 416 L HA -0.221 4.119 4.340 0.000 0.000 0.210 416 L C 2.551 179.413 176.870 -0.013 0.000 1.081 416 L CA 2.613 57.437 54.840 -0.026 0.000 0.752 416 L CB -0.698 41.340 42.059 -0.035 0.000 0.896 416 L HN 0.641 nan 8.230 nan 0.000 0.433 417 Q N -1.053 118.735 119.800 -0.019 0.000 2.050 417 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 417 Q C 2.102 178.096 176.000 -0.010 0.000 0.980 417 Q CA 2.416 58.209 55.803 -0.016 0.000 0.840 417 Q CB -0.110 28.614 28.738 -0.022 0.000 0.898 417 Q HN 0.437 nan 8.270 nan 0.000 0.424 418 V N 0.817 120.725 119.914 -0.010 0.000 2.295 418 V HA -0.251 3.869 4.120 0.000 0.000 0.246 418 V C 2.349 178.443 176.094 0.000 0.000 1.049 418 V CA 2.181 64.477 62.300 -0.005 0.000 1.024 418 V CB -0.902 30.917 31.823 -0.006 0.000 0.648 418 V HN 0.489 nan 8.190 nan 0.000 0.447 419 T N 0.555 115.109 114.554 0.001 0.000 2.684 419 T HA -0.187 4.163 4.350 0.000 0.000 0.267 419 T C 1.850 176.561 174.700 0.017 0.000 1.036 419 T CA 1.696 63.801 62.100 0.009 0.000 1.148 419 T CB -0.325 68.548 68.868 0.008 0.000 0.863 419 T HN 0.314 nan 8.240 nan 0.000 0.436 420 L N 0.935 122.171 121.223 0.021 0.000 2.141 420 L HA -0.048 4.292 4.340 0.000 0.000 0.209 420 L C 2.546 179.430 176.870 0.024 0.000 1.094 420 L CA 0.787 55.650 54.840 0.038 0.000 0.763 420 L CB -0.533 41.559 42.059 0.055 0.000 0.908 420 L HN 0.201 nan 8.230 nan 0.000 0.437 421 N N -0.093 118.613 118.700 0.010 0.000 2.309 421 N HA -0.213 4.527 4.740 0.000 0.000 0.182 421 N C 1.807 177.323 175.510 0.010 0.000 1.018 421 N CA 0.978 54.031 53.050 0.006 0.000 0.876 421 N CB -0.028 38.458 38.487 -0.001 0.000 0.972 421 N HN 0.474 nan 8.380 nan 0.000 0.434 422 Q N 0.742 120.550 119.800 0.012 0.000 2.049 422 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 422 Q C 1.949 177.960 176.000 0.019 0.000 0.971 422 Q CA 1.333 57.144 55.803 0.014 0.000 0.833 422 Q CB -0.030 28.716 28.738 0.013 0.000 0.896 422 Q HN 0.108 nan 8.270 nan 0.000 0.434 423 Q N -0.351 119.465 119.800 0.026 0.000 2.112 423 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 423 Q C 1.342 177.363 176.000 0.036 0.000 0.987 423 Q CA 2.704 58.528 55.803 0.034 0.000 0.858 423 Q CB -0.552 28.214 28.738 0.047 0.000 0.905 423 Q HN 0.667 nan 8.270 nan 0.000 0.420 424 G N -2.533 106.286 108.800 0.032 0.000 2.336 424 G HA2 -0.326 3.634 3.960 0.000 0.000 0.233 424 G HA3 -0.326 3.634 3.960 0.000 0.000 0.233 424 G C 1.139 176.058 174.900 0.032 0.000 1.053 424 G CA 0.377 45.494 45.100 0.027 0.000 0.625 424 G HN 0.826 nan 8.290 nan 0.000 0.511 425 G N 1.340 110.170 108.800 0.050 0.000 2.513 425 G HA2 0.112 4.072 3.960 0.000 0.000 0.219 425 G HA3 0.112 4.072 3.960 0.000 0.000 0.219 425 G C 0.940 175.861 174.900 0.036 0.000 1.160 425 G CA 1.882 47.015 45.100 0.055 0.000 0.767 425 G HN 1.077 nan 8.290 nan 0.000 0.571 426 R N -1.468 119.044 120.500 0.020 0.000 2.885 426 R HA 0.633 4.973 4.340 0.000 0.000 0.260 426 R C -0.956 175.321 176.300 -0.038 0.000 1.107 426 R CA -0.595 55.496 56.100 -0.015 0.000 0.978 426 R CB 0.622 30.899 30.300 -0.038 0.000 1.227 426 R HN -0.007 nan 8.270 nan 0.000 0.473 427 S N 0.319 115.987 115.700 -0.052 0.000 2.531 427 S HA 0.236 4.706 4.470 0.000 0.000 0.279 427 S C -0.260 174.289 174.600 -0.085 0.000 1.305 427 S CA -0.545 57.622 58.200 -0.055 0.000 1.058 427 S CB 0.427 63.597 63.200 -0.050 0.000 0.899 427 S HN 0.329 nan 8.310 nan 0.000 0.493 428 V N 5.307 125.178 119.914 -0.070 0.000 2.370 428 V HA 0.431 4.551 4.120 0.000 0.000 0.283 428 V C 0.033 176.087 176.094 -0.067 0.000 1.023 428 V CA -0.595 61.654 62.300 -0.086 0.000 0.857 428 V CB 1.631 33.417 31.823 -0.062 0.000 0.985 428 V HN 0.881 nan 8.190 nan 0.000 0.443 429 S N 5.072 120.726 115.700 -0.078 0.000 2.456 429 S HA 0.623 5.093 4.470 0.000 0.000 0.316 429 S C -0.650 173.922 174.600 -0.047 0.000 1.089 429 S CA -0.369 57.799 58.200 -0.053 0.000 1.101 429 S CB 1.192 64.362 63.200 -0.050 0.000 0.995 429 S HN 0.565 nan 8.310 nan 0.000 0.468 430 L N 5.514 126.718 121.223 -0.032 0.000 2.287 430 L HA 0.574 4.914 4.340 0.000 0.000 0.287 430 L C -1.292 175.565 176.870 -0.021 0.000 1.022 430 L CA -0.190 54.632 54.840 -0.030 0.000 0.814 430 L CB 0.568 42.612 42.059 -0.025 0.000 1.217 430 L HN 0.607 nan 8.230 nan 0.000 0.420 431 L N 6.974 128.179 121.223 -0.029 0.000 2.387 431 L HA 0.410 4.750 4.340 0.000 0.000 0.259 431 L C -0.574 176.273 176.870 -0.038 0.000 1.050 431 L CA -0.324 54.503 54.840 -0.020 0.000 0.922 431 L CB 0.813 42.864 42.059 -0.013 0.000 1.280 431 L HN 0.525 nan 8.230 nan 0.000 0.449 432 L N 1.220 122.432 121.223 -0.018 0.000 2.371 432 L HA 0.312 4.652 4.340 0.000 0.000 0.272 432 L C 1.746 178.617 176.870 0.002 0.000 1.124 432 L CA 0.050 54.880 54.840 -0.017 0.000 0.816 432 L CB 1.437 43.496 42.059 0.001 0.000 1.129 432 L HN 0.625 nan 8.230 nan 0.000 0.448 433 G N 1.193 109.992 108.800 -0.001 0.000 2.574 433 G HA2 -0.331 3.630 3.960 0.000 0.000 0.220 433 G HA3 -0.331 3.630 3.960 0.000 0.000 0.220 433 G C 0.955 175.893 174.900 0.063 0.000 1.173 433 G CA 1.093 46.211 45.100 0.029 0.000 0.772 433 G HN 0.758 nan 8.290 nan 0.000 0.585 434 D N -0.359 120.083 120.400 0.070 0.000 2.178 434 D HA -0.016 4.624 4.640 0.000 0.000 0.201 434 D C 2.757 179.120 176.300 0.106 0.000 0.980 434 D CA 1.352 55.407 54.000 0.092 0.000 0.842 434 D CB -0.461 40.385 40.800 0.076 0.000 0.948 434 D HN 0.291 nan 8.370 nan 0.000 0.472 435 T N -0.061 114.543 114.554 0.082 0.000 2.812 435 T HA -0.067 4.283 4.350 0.000 0.000 0.264 435 T C 2.220 176.971 174.700 0.086 0.000 1.042 435 T CA 0.534 62.692 62.100 0.097 0.000 1.140 435 T CB -0.276 68.629 68.868 0.061 0.000 0.870 435 T HN -0.038 nan 8.240 nan 0.000 0.445 436 V N 1.837 121.786 119.914 0.058 0.000 2.255 436 V HA -0.199 3.921 4.120 0.000 0.000 0.247 436 V C 2.816 178.937 176.094 0.045 0.000 1.051 436 V CA 1.598 63.924 62.300 0.043 0.000 1.018 436 V CB -0.485 31.360 31.823 0.038 0.000 0.641 436 V HN 0.320 nan 8.190 nan 0.000 0.445 437 R N -0.568 119.975 120.500 0.071 0.000 2.103 437 R HA -0.218 4.122 4.340 0.000 0.000 0.242 437 R C 2.264 178.626 176.300 0.102 0.000 1.142 437 R CA 2.270 58.418 56.100 0.080 0.000 0.960 437 R CB -0.976 29.402 30.300 0.130 0.000 0.858 437 R HN 0.732 nan 8.270 nan 0.000 0.439 438 H N 0.861 119.954 119.070 0.038 0.000 2.343 438 H HA 0.022 4.578 4.556 0.000 0.000 0.303 438 H C 1.680 177.022 175.328 0.024 0.000 1.068 438 H CA 1.457 57.525 56.048 0.034 0.000 1.359 438 H CB 0.228 30.010 29.762 0.035 0.000 1.402 438 H HN 0.080 nan 8.280 nan 0.000 0.515 439 E N -0.096 120.012 120.200 -0.152 0.000 2.158 439 E HA -0.007 4.343 4.350 0.000 0.000 0.191 439 E C 1.993 178.527 176.600 -0.110 0.000 0.982 439 E CA 0.834 57.123 56.400 -0.185 0.000 0.823 439 E CB 0.467 30.131 29.700 -0.058 0.000 0.766 439 E HN 0.521 nan 8.360 nan 0.000 0.468 440 L N -0.804 120.385 121.223 -0.055 0.000 2.653 440 L HA 0.158 4.499 4.340 0.000 0.000 0.230 440 L C 0.992 177.838 176.870 -0.040 0.000 1.055 440 L CA 0.244 55.065 54.840 -0.032 0.000 0.880 440 L CB 0.558 42.621 42.059 0.006 0.000 1.195 440 L HN -0.195 nan 8.230 nan 0.000 0.492 441 S N -0.295 115.383 115.700 -0.037 0.000 2.592 441 S HA 0.048 4.518 4.470 0.000 0.000 0.243 441 S C 1.391 175.967 174.600 -0.039 0.000 1.160 441 S CA 0.133 58.303 58.200 -0.050 0.000 1.145 441 S CB 0.616 63.779 63.200 -0.063 0.000 0.909 441 S HN 0.353 nan 8.310 nan 0.000 0.487 442 S N 1.518 117.199 115.700 -0.031 0.000 2.440 442 S HA -0.095 4.375 4.470 0.000 0.000 0.238 442 S C 1.194 175.800 174.600 0.010 0.000 1.010 442 S CA 0.997 59.201 58.200 0.007 0.000 0.972 442 S CB -0.089 63.104 63.200 -0.013 0.000 0.774 442 S HN 0.345 nan 8.310 nan 0.000 0.501 443 E N 0.463 120.650 120.200 -0.021 0.000 2.498 443 E HA 0.402 4.752 4.350 0.000 0.000 0.203 443 E C 0.305 176.875 176.600 -0.050 0.000 1.013 443 E CA -0.143 56.244 56.400 -0.022 0.000 0.927 443 E CB 0.157 29.844 29.700 -0.023 0.000 1.012 443 E HN 0.572 nan 8.360 nan 0.000 0.482 444 L N -0.301 120.865 121.223 -0.095 0.000 2.468 444 L HA 0.420 4.760 4.340 0.000 0.000 0.254 444 L C 1.212 177.946 176.870 -0.227 0.000 1.171 444 L CA -0.313 54.433 54.840 -0.156 0.000 0.809 444 L CB 0.665 42.606 42.059 -0.197 0.000 1.155 444 L HN 0.017 nan 8.230 nan 0.000 0.473 445 G N -0.693 107.951 108.800 -0.260 0.000 3.039 445 G HA2 0.441 4.402 3.960 0.000 0.000 0.159 445 G HA3 0.441 4.402 3.960 0.000 0.000 0.159 445 G C -0.667 173.867 174.900 -0.610 0.000 1.284 445 G CA -0.260 44.698 45.100 -0.237 0.000 0.996 445 G HN 0.424 nan 8.290 nan 0.000 0.592 446 F N 0.580 120.551 119.950 0.035 0.000 2.814 446 F HA 0.299 4.827 4.527 0.000 0.000 0.326 446 F C 1.292 177.128 175.800 0.060 0.000 1.159 446 F CA -0.539 57.488 58.000 0.044 0.000 1.234 446 F CB 0.665 39.685 39.000 0.033 0.000 1.016 446 F HN 0.352 nan 8.300 nan 0.000 0.510 447 T N -1.462 113.153 114.554 0.101 0.000 2.918 447 T HA 0.127 4.477 4.350 0.000 0.000 0.302 447 T C 1.728 176.448 174.700 0.034 0.000 1.045 447 T CA -0.416 61.725 62.100 0.070 0.000 1.114 447 T CB 1.177 70.056 68.868 0.018 0.000 0.965 447 T HN 0.238 nan 8.240 nan 0.000 0.540 448 R N 1.824 122.319 120.500 -0.009 0.000 2.134 448 R HA -0.204 4.136 4.340 0.000 0.000 0.248 448 R C 2.666 178.840 176.300 -0.210 0.000 1.143 448 R CA 2.708 58.673 56.100 -0.225 0.000 0.957 448 R CB -1.157 28.904 30.300 -0.399 0.000 0.867 448 R HN 0.996 nan 8.270 nan 0.000 0.441 449 E N 0.800 120.913 120.200 -0.145 0.000 2.072 449 E HA -0.182 4.168 4.350 0.000 0.000 0.191 449 E C 1.735 178.299 176.600 -0.060 0.000 0.985 449 E CA 1.607 57.942 56.400 -0.108 0.000 0.801 449 E CB -0.632 29.009 29.700 -0.097 0.000 0.750 449 E HN 0.397 nan 8.360 nan 0.000 0.452 450 D N -0.443 119.915 120.400 -0.069 0.000 2.144 450 D HA -0.058 4.582 4.640 0.000 0.000 0.200 450 D C 2.188 178.423 176.300 -0.108 0.000 0.978 450 D CA 0.937 54.878 54.000 -0.099 0.000 0.833 450 D CB -0.128 40.595 40.800 -0.130 0.000 0.961 450 D HN 0.402 nan 8.370 nan 0.000 0.470 451 R N -0.713 119.757 120.500 -0.050 0.000 2.062 451 R HA -0.102 4.238 4.340 0.000 0.000 0.231 451 R C 2.218 178.533 176.300 0.026 0.000 1.136 451 R CA 1.083 57.188 56.100 0.008 0.000 0.948 451 R CB -0.549 29.855 30.300 0.173 0.000 0.845 451 R HN 0.293 nan 8.270 nan 0.000 0.430 452 H N 0.589 119.611 119.070 -0.081 0.000 2.353 452 H HA -0.112 4.444 4.556 0.000 0.000 0.298 452 H C 1.824 177.043 175.328 -0.181 0.000 1.103 452 H CA 2.259 58.226 56.048 -0.134 0.000 1.293 452 H CB -0.183 29.456 29.762 -0.206 0.000 1.372 452 H HN 0.033 nan 8.280 nan 0.000 0.501 453 T N 0.064 114.538 114.554 -0.135 0.000 2.708 453 T HA -0.216 4.135 4.350 0.000 0.000 0.266 453 T C 1.967 176.552 174.700 -0.191 0.000 1.037 453 T CA 1.350 63.330 62.100 -0.200 0.000 1.146 453 T CB -0.427 68.364 68.868 -0.128 0.000 0.865 453 T HN 0.533 nan 8.240 nan 0.000 0.435 454 N N 0.748 119.371 118.700 -0.130 0.000 2.036 454 N HA -0.152 4.588 4.740 0.000 0.000 0.195 454 N C 1.792 177.279 175.510 -0.038 0.000 1.037 454 N CA 1.387 54.389 53.050 -0.080 0.000 0.855 454 N CB -0.120 38.323 38.487 -0.074 0.000 1.033 454 N HN 0.184 nan 8.380 nan 0.000 0.423 455 I N 1.585 122.132 120.570 -0.039 0.000 2.423 455 I HA -0.222 3.949 4.170 0.000 0.000 0.254 455 I C 2.282 178.399 176.117 -0.000 0.000 1.151 455 I CA 1.199 62.527 61.300 0.047 0.000 1.421 455 I CB -1.270 36.761 38.000 0.051 0.000 1.079 455 I HN 0.337 nan 8.210 nan 0.000 0.431 456 Q N -0.055 119.605 119.800 -0.234 0.000 2.123 456 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 456 Q C 2.387 178.434 176.000 0.080 0.000 0.966 456 Q CA 0.938 56.617 55.803 -0.208 0.000 0.845 456 Q CB -0.119 28.221 28.738 -0.664 0.000 0.907 456 Q HN 0.405 nan 8.270 nan 0.000 0.439 457 R N 0.407 120.915 120.500 0.014 0.000 2.105 457 R HA -0.117 4.223 4.340 0.000 0.000 0.239 457 R C 2.147 178.556 176.300 0.182 0.000 1.135 457 R CA 1.138 57.288 56.100 0.084 0.000 0.967 457 R CB -0.162 30.146 30.300 0.013 0.000 0.861 457 R HN 0.270 nan 8.270 nan 0.000 0.442 458 I N -0.015 120.659 120.570 0.173 0.000 2.163 458 I HA -0.259 3.911 4.170 0.000 0.000 0.240 458 I C 2.485 178.761 176.117 0.266 0.000 1.081 458 I CA 1.249 62.676 61.300 0.212 0.000 1.353 458 I CB -0.350 37.802 38.000 0.253 0.000 1.054 458 I HN 0.210 nan 8.210 nan 0.000 0.407 459 A N 0.467 123.473 122.820 0.310 0.000 1.978 459 A HA -0.287 4.034 4.320 0.000 0.000 0.220 459 A C 2.221 179.955 177.584 0.249 0.000 1.170 459 A CA 1.652 53.862 52.037 0.289 0.000 0.636 459 A CB -1.007 18.180 19.000 0.312 0.000 0.810 459 A HN 0.499 nan 8.150 nan 0.000 0.448 460 F N 0.501 120.534 119.950 0.140 0.000 2.113 460 F HA -0.124 4.403 4.527 0.000 0.000 0.297 460 F C 2.193 178.033 175.800 0.068 0.000 1.103 460 F CA 1.987 60.043 58.000 0.093 0.000 1.248 460 F CB -0.299 38.749 39.000 0.080 0.000 0.999 460 F HN 0.021 nan 8.300 nan 0.000 0.475 461 V N 0.539 120.527 119.914 0.125 0.000 2.358 461 V HA -0.230 3.890 4.120 0.000 0.000 0.246 461 V C 2.752 178.821 176.094 -0.041 0.000 1.047 461 V CA 1.603 63.895 62.300 -0.013 0.000 1.035 461 V CB -1.472 30.412 31.823 0.101 0.000 0.658 461 V HN 0.482 nan 8.190 nan 0.000 0.452 462 A N -0.237 122.612 122.820 0.049 0.000 1.908 462 A HA -0.240 4.080 4.320 0.000 0.000 0.218 462 A C 2.405 179.999 177.584 0.016 0.000 1.181 462 A CA 2.603 54.679 52.037 0.065 0.000 0.627 462 A CB -0.979 18.129 19.000 0.180 0.000 0.818 462 A HN 0.492 nan 8.150 nan 0.000 0.445 463 T N -0.081 114.463 114.554 -0.016 0.000 2.674 463 T HA -0.117 4.234 4.350 0.000 0.000 0.265 463 T C 1.865 176.496 174.700 -0.114 0.000 1.039 463 T CA 1.504 63.571 62.100 -0.055 0.000 1.150 463 T CB -0.265 68.557 68.868 -0.076 0.000 0.864 463 T HN 0.474 nan 8.240 nan 0.000 0.427 464 E N 1.151 121.218 120.200 -0.222 0.000 2.085 464 E HA -0.058 4.292 4.350 0.000 0.000 0.194 464 E C 2.307 178.833 176.600 -0.124 0.000 0.994 464 E CA 0.834 57.106 56.400 -0.213 0.000 0.801 464 E CB -0.530 28.977 29.700 -0.322 0.000 0.743 464 E HN 0.470 nan 8.360 nan 0.000 0.453 465 L N 0.477 121.640 121.223 -0.101 0.000 2.056 465 L HA -0.135 4.205 4.340 0.000 0.000 0.207 465 L C 2.536 179.368 176.870 -0.065 0.000 1.078 465 L CA 1.386 56.181 54.840 -0.075 0.000 0.749 465 L CB -0.668 41.351 42.059 -0.066 0.000 0.901 465 L HN 0.088 nan 8.230 nan 0.000 0.433 466 T N -0.756 113.771 114.554 -0.045 0.000 2.759 466 T HA -0.250 4.100 4.350 0.000 0.000 0.269 466 T C 1.988 176.684 174.700 -0.007 0.000 1.042 466 T CA 1.436 63.525 62.100 -0.019 0.000 1.140 466 T CB -0.241 68.646 68.868 0.032 0.000 0.864 466 T HN 0.263 nan 8.240 nan 0.000 0.455 467 R N 0.985 121.471 120.500 -0.022 0.000 2.152 467 R HA 0.060 4.401 4.340 0.000 0.000 0.232 467 R C 1.982 178.267 176.300 -0.025 0.000 1.117 467 R CA 1.180 57.268 56.100 -0.020 0.000 0.981 467 R CB -0.216 30.059 30.300 -0.042 0.000 0.870 467 R HN 0.338 nan 8.270 nan 0.000 0.451 468 A N -0.337 122.459 122.820 -0.039 0.000 2.307 468 A HA 0.277 4.597 4.320 0.000 0.000 0.218 468 A C 1.115 178.680 177.584 -0.032 0.000 1.228 468 A CA 0.438 52.451 52.037 -0.039 0.000 0.857 468 A CB -0.057 18.913 19.000 -0.050 0.000 0.897 468 A HN 0.523 nan 8.150 nan 0.000 0.495 469 G N -1.611 107.175 108.800 -0.023 0.000 2.147 469 G HA2 0.085 4.046 3.960 0.000 0.000 0.244 469 G HA3 0.085 4.046 3.960 0.000 0.000 0.244 469 G C 0.430 175.293 174.900 -0.063 0.000 1.005 469 G CA 0.432 45.524 45.100 -0.012 0.000 0.713 469 G HN 1.500 nan 8.290 nan 0.000 0.515 470 A N -0.548 122.209 122.820 -0.106 0.000 2.246 470 A HA 0.961 5.281 4.320 0.000 0.000 0.291 470 A C 0.689 178.066 177.584 -0.346 0.000 1.103 470 A CA 0.502 52.438 52.037 -0.168 0.000 0.844 470 A CB 1.015 19.937 19.000 -0.129 0.000 1.136 470 A HN 2.071 nan 8.150 nan 0.000 0.500 471 A N 0.293 122.848 122.820 -0.442 0.000 2.256 471 A HA 0.580 4.900 4.320 0.000 0.000 0.317 471 A C -0.649 176.696 177.584 -0.398 0.000 1.318 471 A CA -0.387 51.156 52.037 -0.823 0.000 0.894 471 A CB 0.246 18.787 19.000 -0.766 0.000 1.165 471 A HN 0.898 nan 8.150 nan 0.000 0.525 472 V N 4.123 123.854 119.914 -0.306 0.000 2.435 472 V HA 0.430 4.551 4.120 0.000 0.000 0.290 472 V C -0.172 175.886 176.094 -0.060 0.000 1.030 472 V CA -0.198 62.029 62.300 -0.121 0.000 0.881 472 V CB 1.260 33.055 31.823 -0.048 0.000 0.983 472 V HN 0.735 nan 8.190 nan 0.000 0.445 473 I N 4.216 124.755 120.570 -0.053 0.000 2.411 473 I HA 0.716 4.886 4.170 0.000 0.000 0.284 473 I C 0.107 176.178 176.117 -0.077 0.000 1.012 473 I CA -0.397 60.873 61.300 -0.049 0.000 1.119 473 I CB 1.676 39.649 38.000 -0.044 0.000 1.261 473 I HN 0.693 nan 8.210 nan 0.000 0.448 474 A N 5.106 127.844 122.820 -0.136 0.000 2.355 474 A HA 0.922 5.242 4.320 0.000 0.000 0.317 474 A C -0.397 176.976 177.584 -0.352 0.000 1.094 474 A CA -0.559 51.346 52.037 -0.221 0.000 0.764 474 A CB 1.578 20.435 19.000 -0.239 0.000 1.230 474 A HN 0.787 nan 8.150 nan 0.000 0.448 475 A N 3.914 126.580 122.820 -0.258 0.000 3.082 475 A HA 0.709 5.030 4.320 0.000 0.000 0.328 475 A C -2.962 174.535 177.584 -0.144 0.000 1.089 475 A CA -1.142 50.762 52.037 -0.221 0.000 0.802 475 A CB 0.623 19.550 19.000 -0.122 0.000 1.138 475 A HN 0.553 nan 8.150 nan 0.000 0.474 476 P HA 0.513 nan 4.420 nan 0.000 0.292 476 P C 0.895 178.214 177.300 0.031 0.000 1.304 476 P CA -0.666 62.413 63.100 -0.035 0.000 0.848 476 P CB 1.390 33.085 31.700 -0.008 0.000 1.260 477 I N 0.017 120.641 120.570 0.090 0.000 2.163 477 I HA -0.142 4.028 4.170 0.000 0.000 0.240 477 I C 1.088 177.330 176.117 0.209 0.000 1.081 477 I CA 1.450 62.825 61.300 0.125 0.000 1.353 477 I CB -0.861 37.196 38.000 0.095 0.000 1.054 477 I HN 0.447 nan 8.210 nan 0.000 0.407 478 A N 0.881 123.821 122.820 0.200 0.000 2.303 478 A HA -0.147 4.173 4.320 0.000 0.000 0.286 478 A C -1.457 176.167 177.584 0.067 0.000 1.429 478 A CA 0.314 52.487 52.037 0.227 0.000 0.738 478 A CB -1.728 17.532 19.000 0.432 0.000 1.149 478 A HN 0.289 nan 8.150 nan 0.000 0.364 479 P HA -0.026 nan 4.420 nan 0.000 0.219 479 P C 0.176 177.071 177.300 -0.675 0.000 1.150 479 P CA 1.335 64.148 63.100 -0.479 0.000 0.814 479 P CB 0.034 31.437 31.700 -0.495 0.000 0.787 480 Y N -0.655 119.568 120.300 -0.130 0.000 2.328 480 Y HA 0.240 4.790 4.550 0.000 0.000 0.337 480 Y C 1.753 177.599 175.900 -0.090 0.000 1.008 480 Y CA -0.670 57.363 58.100 -0.113 0.000 1.129 480 Y CB 0.809 39.242 38.460 -0.044 0.000 1.185 480 Y HN -0.213 nan 8.280 nan 0.000 0.476 481 E N 1.653 121.861 120.200 0.013 0.000 2.219 481 E HA -0.245 4.105 4.350 0.000 0.000 0.198 481 E C 1.762 178.384 176.600 0.036 0.000 0.998 481 E CA 1.626 58.017 56.400 -0.014 0.000 0.818 481 E CB 0.145 29.822 29.700 -0.038 0.000 0.741 481 E HN 0.802 nan 8.360 nan 0.000 0.477 482 E N -0.519 119.730 120.200 0.082 0.000 2.031 482 E HA -0.164 4.187 4.350 0.000 0.000 0.193 482 E C 1.970 178.695 176.600 0.207 0.000 0.994 482 E CA 1.460 57.913 56.400 0.088 0.000 0.800 482 E CB -0.039 29.650 29.700 -0.017 0.000 0.752 482 E HN 0.247 nan 8.360 nan 0.000 0.447 483 S N 0.658 116.525 115.700 0.279 0.000 2.368 483 S HA -0.145 4.325 4.470 0.000 0.000 0.225 483 S C 1.876 176.510 174.600 0.057 0.000 1.030 483 S CA 1.014 59.326 58.200 0.187 0.000 0.999 483 S CB -0.239 63.066 63.200 0.175 0.000 0.844 483 S HN 0.260 nan 8.310 nan 0.000 0.459 484 R N 1.346 121.846 120.500 0.001 0.000 2.073 484 R HA -0.034 4.306 4.340 0.000 0.000 0.234 484 R C 2.479 178.643 176.300 -0.226 0.000 1.134 484 R CA 1.228 57.226 56.100 -0.170 0.000 0.952 484 R CB -0.315 29.929 30.300 -0.094 0.000 0.850 484 R HN 0.331 nan 8.270 nan 0.000 0.433 485 K N 0.503 120.836 120.400 -0.112 0.000 2.147 485 K HA -0.169 4.151 4.320 0.000 0.000 0.205 485 K C 1.965 178.465 176.600 -0.166 0.000 1.049 485 K CA 1.154 57.350 56.287 -0.152 0.000 0.936 485 K CB -0.136 32.323 32.500 -0.069 0.000 0.722 485 K HN 0.064 nan 8.250 nan 0.000 0.446 486 F N 1.407 121.251 119.950 -0.177 0.000 2.069 486 F HA -0.225 4.302 4.527 0.000 0.000 0.298 486 F C 2.086 177.730 175.800 -0.259 0.000 1.113 486 F CA 1.771 59.676 58.000 -0.159 0.000 1.214 486 F CB -0.506 38.434 39.000 -0.101 0.000 0.978 486 F HN 0.083 nan 8.300 nan 0.000 0.474 487 A N 1.000 123.762 122.820 -0.098 0.000 1.859 487 A HA -0.295 4.025 4.320 0.000 0.000 0.217 487 A C 2.402 179.527 177.584 -0.766 0.000 1.198 487 A CA 2.143 54.007 52.037 -0.289 0.000 0.629 487 A CB -1.155 17.613 19.000 -0.386 0.000 0.830 487 A HN 0.534 nan 8.150 nan 0.000 0.446 488 R N -0.557 119.185 120.500 -1.263 0.000 2.105 488 R HA -0.199 4.141 4.340 0.000 0.000 0.239 488 R C 1.357 177.191 176.300 -0.776 0.000 1.135 488 R CA 2.024 57.120 56.100 -1.673 0.000 0.967 488 R CB -0.420 29.165 30.300 -1.192 0.000 0.861 488 R HN 0.514 nan 8.270 nan 0.000 0.442 489 D N 0.197 120.262 120.400 -0.558 0.000 2.123 489 D HA -0.087 4.553 4.640 0.000 0.000 0.200 489 D C 1.779 177.855 176.300 -0.374 0.000 0.976 489 D CA 1.434 55.195 54.000 -0.398 0.000 0.831 489 D CB -0.292 40.297 40.800 -0.353 0.000 0.974 489 D HN 0.392 nan 8.370 nan 0.000 0.469 490 A N 0.785 123.320 122.820 -0.476 0.000 1.877 490 A HA -0.131 4.189 4.320 0.000 0.000 0.216 490 A C 2.536 180.012 177.584 -0.180 0.000 1.186 490 A CA 1.266 53.096 52.037 -0.344 0.000 0.620 490 A CB -0.798 17.971 19.000 -0.386 0.000 0.822 490 A HN 0.137 nan 8.150 nan 0.000 0.443 491 V N 0.102 119.924 119.914 -0.153 0.000 2.358 491 V HA -0.198 3.922 4.120 0.000 0.000 0.246 491 V C 2.648 178.735 176.094 -0.010 0.000 1.047 491 V CA 2.201 64.500 62.300 -0.002 0.000 1.035 491 V CB -0.776 31.178 31.823 0.219 0.000 0.658 491 V HN 0.552 nan 8.190 nan 0.000 0.452 492 S N -0.536 115.114 115.700 -0.083 0.000 2.465 492 S HA -0.219 4.251 4.470 0.000 0.000 0.241 492 S C 1.924 176.500 174.600 -0.040 0.000 1.000 492 S CA 0.920 59.087 58.200 -0.054 0.000 0.964 492 S CB -0.284 62.851 63.200 -0.108 0.000 0.763 492 S HN 0.557 nan 8.310 nan 0.000 0.512 493 Q N 0.520 120.285 119.800 -0.057 0.000 2.172 493 Q HA 0.139 4.480 4.340 0.000 0.000 0.200 493 Q C 2.121 178.115 176.000 -0.010 0.000 0.964 493 Q CA 1.279 57.059 55.803 -0.039 0.000 0.855 493 Q CB -0.325 28.381 28.738 -0.053 0.000 0.918 493 Q HN 0.625 nan 8.270 nan 0.000 0.444 494 A N -0.854 121.965 122.820 -0.000 0.000 2.167 494 A HA 0.516 4.836 4.320 0.000 0.000 0.208 494 A C 0.910 178.526 177.584 0.054 0.000 1.198 494 A CA 0.925 52.973 52.037 0.018 0.000 0.863 494 A CB 0.612 19.613 19.000 0.002 0.000 0.904 494 A HN 0.349 nan 8.150 nan 0.000 0.484 495 G N -1.490 107.355 108.800 0.076 0.000 2.325 495 G HA2 0.412 4.372 3.960 0.000 0.000 0.295 495 G HA3 0.412 4.372 3.960 0.000 0.000 0.295 495 G C -1.002 173.983 174.900 0.142 0.000 1.274 495 G CA 0.014 45.195 45.100 0.135 0.000 0.857 495 G HN 0.227 nan 8.290 nan 0.000 0.499 496 S N -0.478 115.343 115.700 0.201 0.000 2.565 496 S HA 0.586 5.056 4.470 0.000 0.000 0.276 496 S C -0.939 173.666 174.600 0.008 0.000 1.326 496 S CA 0.003 58.234 58.200 0.051 0.000 1.045 496 S CB 0.886 64.129 63.200 0.071 0.000 0.918 496 S HN 0.674 nan 8.310 nan 0.000 0.505 497 F N 2.779 122.520 119.950 -0.349 0.000 2.529 497 F HA 0.663 5.190 4.527 0.000 0.000 0.320 497 F C -1.701 173.804 175.800 -0.491 0.000 1.118 497 F CA -1.120 56.746 58.000 -0.223 0.000 0.915 497 F CB 0.832 39.752 39.000 -0.134 0.000 1.161 497 F HN 0.453 nan 8.300 nan 0.000 0.445 498 F N 6.838 126.522 119.950 -0.442 0.000 2.518 498 F HA 0.513 5.040 4.527 0.000 0.000 0.323 498 F C -1.069 174.517 175.800 -0.357 0.000 1.129 498 F CA -0.956 56.886 58.000 -0.262 0.000 0.920 498 F CB 1.873 40.740 39.000 -0.221 0.000 1.160 498 F HN 0.324 nan 8.300 nan 0.000 0.440 499 L N 4.859 126.119 121.223 0.061 0.000 2.272 499 L HA 0.707 5.047 4.340 0.000 0.000 0.289 499 L C -1.122 175.850 176.870 0.170 0.000 1.032 499 L CA -0.423 54.503 54.840 0.143 0.000 0.810 499 L CB 1.141 43.360 42.059 0.268 0.000 1.205 499 L HN 0.393 nan 8.230 nan 0.000 0.422 500 V N 5.296 125.306 119.914 0.160 0.000 2.357 500 V HA 0.259 4.379 4.120 0.000 0.000 0.284 500 V C -0.226 175.991 176.094 0.204 0.000 1.018 500 V CA -0.572 61.809 62.300 0.136 0.000 0.841 500 V CB 1.091 32.947 31.823 0.055 0.000 0.991 500 V HN 0.744 nan 8.190 nan 0.000 0.437 501 H N 4.823 123.952 119.070 0.098 0.000 2.761 501 H HA 0.375 4.931 4.556 0.000 0.000 0.284 501 H C -0.652 174.719 175.328 0.072 0.000 1.105 501 H CA -0.754 55.360 56.048 0.111 0.000 1.352 501 H CB 1.382 31.219 29.762 0.125 0.000 1.423 501 H HN 0.475 nan 8.280 nan 0.000 0.464 502 V N 6.233 126.182 119.914 0.058 0.000 2.229 502 V HA 0.030 4.150 4.120 0.000 0.000 0.245 502 V C 1.191 177.139 176.094 -0.242 0.000 1.243 502 V CA 0.414 62.667 62.300 -0.077 0.000 1.176 502 V CB -0.153 31.665 31.823 -0.009 0.000 1.323 502 V HN 0.867 nan 8.190 nan 0.000 0.499 503 A N 3.248 125.748 122.820 -0.533 0.000 2.281 503 A HA 0.122 4.443 4.320 0.000 0.000 0.231 503 A C 1.156 178.647 177.584 -0.154 0.000 1.317 503 A CA -0.079 51.625 52.037 -0.555 0.000 0.959 503 A CB -0.740 17.896 19.000 -0.608 0.000 0.900 503 A HN 0.600 nan 8.150 nan 0.000 0.497 504 T N 3.292 117.797 114.554 -0.082 0.000 2.831 504 T HA 0.224 4.574 4.350 0.000 0.000 0.291 504 T C -2.405 172.303 174.700 0.013 0.000 0.981 504 T CA -0.142 61.922 62.100 -0.060 0.000 1.174 504 T CB 0.237 69.078 68.868 -0.046 0.000 0.929 504 T HN 0.225 nan 8.240 nan 0.000 0.532 505 P HA 0.019 nan 4.420 nan 0.000 0.264 505 P C 0.987 178.238 177.300 -0.082 0.000 1.183 505 P CA -0.384 62.717 63.100 0.003 0.000 0.763 505 P CB 0.434 32.136 31.700 0.003 0.000 0.807 506 L N 4.497 125.570 121.223 -0.250 0.000 2.089 506 L HA -0.270 4.071 4.340 0.000 0.000 0.213 506 L C 1.679 178.369 176.870 -0.300 0.000 1.079 506 L CA 2.138 56.680 54.840 -0.497 0.000 0.758 506 L CB -0.965 40.695 42.059 -0.665 0.000 0.891 506 L HN 0.325 nan 8.230 nan 0.000 0.433 507 E N -1.304 118.791 120.200 -0.176 0.000 2.038 507 E HA -0.276 4.074 4.350 0.000 0.000 0.195 507 E C 2.138 178.656 176.600 -0.137 0.000 1.000 507 E CA 1.783 58.096 56.400 -0.146 0.000 0.803 507 E CB -0.571 29.078 29.700 -0.086 0.000 0.750 507 E HN 0.753 nan 8.360 nan 0.000 0.448 508 H N -0.311 118.654 119.070 -0.175 0.000 2.289 508 H HA -0.183 4.374 4.556 0.000 0.000 0.296 508 H C 1.792 177.003 175.328 -0.195 0.000 1.091 508 H CA 2.113 58.062 56.048 -0.165 0.000 1.274 508 H CB -0.188 29.495 29.762 -0.131 0.000 1.364 508 H HN 0.234 nan 8.280 nan 0.000 0.490 509 C N 0.511 119.832 119.300 0.035 0.000 2.413 509 C HA -0.145 4.315 4.460 0.000 0.000 0.277 509 C C 2.610 177.370 174.990 -0.384 0.000 1.228 509 C CA 1.409 60.391 59.018 -0.062 0.000 1.731 509 C CB -0.919 26.784 27.740 -0.062 0.000 2.042 509 C HN 0.725 nan 8.230 nan 0.000 0.468 510 E N 0.364 120.142 120.200 -0.704 0.000 2.051 510 E HA -0.250 4.100 4.350 0.000 0.000 0.192 510 E C 2.177 178.519 176.600 -0.429 0.000 0.991 510 E CA 1.205 57.034 56.400 -0.951 0.000 0.799 510 E CB -0.173 29.073 29.700 -0.757 0.000 0.748 510 E HN 0.646 nan 8.360 nan 0.000 0.449 511 Q N -0.346 119.274 119.800 -0.300 0.000 2.291 511 Q HA -0.092 4.249 4.340 0.000 0.000 0.206 511 Q C 1.723 177.607 176.000 -0.193 0.000 0.976 511 Q CA 1.456 57.126 55.803 -0.221 0.000 0.875 511 Q CB 0.201 28.806 28.738 -0.222 0.000 0.927 511 Q HN 0.233 nan 8.270 nan 0.000 0.450 512 S N -0.850 114.740 115.700 -0.182 0.000 2.539 512 S HA 0.031 4.501 4.470 0.000 0.000 0.221 512 S C 0.064 174.642 174.600 -0.037 0.000 0.987 512 S CA -0.438 57.693 58.200 -0.115 0.000 0.929 512 S CB 0.240 63.372 63.200 -0.114 0.000 0.832 512 S HN 0.148 nan 8.310 nan 0.000 0.492 513 D N 2.707 123.083 120.400 -0.040 0.000 2.368 513 D HA 0.103 4.743 4.640 0.000 0.000 0.268 513 D C 0.733 177.051 176.300 0.031 0.000 1.298 513 D CA 0.290 54.318 54.000 0.047 0.000 0.938 513 D CB 0.600 41.475 40.800 0.125 0.000 1.101 513 D HN 0.225 nan 8.370 nan 0.000 0.509 514 K N 2.826 123.249 120.400 0.040 0.000 2.444 514 K HA 0.084 4.404 4.320 0.000 0.000 0.193 514 K C 1.016 177.631 176.600 0.025 0.000 1.024 514 K CA 0.208 56.509 56.287 0.023 0.000 1.077 514 K CB 0.483 32.997 32.500 0.024 0.000 0.833 514 K HN 0.359 nan 8.250 nan 0.000 0.517 515 R N -0.114 120.410 120.500 0.039 0.000 2.362 515 R HA 0.097 4.437 4.340 0.000 0.000 0.227 515 R C 0.742 177.048 176.300 0.010 0.000 0.905 515 R CA 0.291 56.408 56.100 0.028 0.000 1.067 515 R CB 0.646 30.971 30.300 0.041 0.000 1.078 515 R HN 0.184 nan 8.270 nan 0.000 0.516 516 G N 1.686 110.493 108.800 0.011 0.000 2.321 516 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 516 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 516 G C 0.608 175.479 174.900 -0.048 0.000 1.018 516 G CA 0.485 45.578 45.100 -0.012 0.000 0.855 516 G HN 0.364 nan 8.290 nan 0.000 0.507 517 I N -1.749 118.788 120.570 -0.055 0.000 2.429 517 I HA 0.011 4.181 4.170 0.000 0.000 0.247 517 I C 2.331 178.207 176.117 -0.401 0.000 1.099 517 I CA 0.669 61.848 61.300 -0.201 0.000 1.422 517 I CB -0.217 37.684 38.000 -0.166 0.000 1.112 517 I HN 0.246 nan 8.210 nan 0.000 0.430 518 Y N 1.059 121.135 120.300 -0.374 0.000 2.333 518 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 518 Y C 2.566 178.294 175.900 -0.286 0.000 1.144 518 Y CA 1.230 59.078 58.100 -0.420 0.000 1.228 518 Y CB -0.440 37.892 38.460 -0.212 0.000 0.985 518 Y HN 0.142 nan 8.280 nan 0.000 0.542 519 A N 0.046 122.840 122.820 -0.044 0.000 1.841 519 A HA -0.142 4.178 4.320 0.000 0.000 0.214 519 A C 2.443 179.971 177.584 -0.092 0.000 1.195 519 A CA 1.765 53.770 52.037 -0.054 0.000 0.611 519 A CB -1.315 17.661 19.000 -0.040 0.000 0.835 519 A HN 0.376 nan 8.150 nan 0.000 0.443 520 A N -0.331 122.413 122.820 -0.126 0.000 1.978 520 A HA 0.149 4.469 4.320 0.000 0.000 0.220 520 A C 2.424 179.919 177.584 -0.149 0.000 1.170 520 A CA 2.101 54.065 52.037 -0.122 0.000 0.636 520 A CB -0.865 18.063 19.000 -0.121 0.000 0.810 520 A HN 1.034 nan 8.150 nan 0.000 0.448 521 A N -0.614 122.053 122.820 -0.255 0.000 1.898 521 A HA -0.095 4.225 4.320 0.000 0.000 0.216 521 A C 2.179 179.700 177.584 -0.105 0.000 1.181 521 A CA 1.279 53.173 52.037 -0.238 0.000 0.620 521 A CB -0.401 18.298 19.000 -0.502 0.000 0.819 521 A HN 0.337 nan 8.150 nan 0.000 0.442 522 R N 0.237 120.685 120.500 -0.088 0.000 2.120 522 R HA -0.105 4.235 4.340 0.000 0.000 0.234 522 R C 1.474 177.758 176.300 -0.026 0.000 1.123 522 R CA 1.589 57.669 56.100 -0.032 0.000 0.975 522 R CB -0.520 29.768 30.300 -0.019 0.000 0.866 522 R HN 0.797 nan 8.270 nan 0.000 0.446 523 R N -0.465 120.013 120.500 -0.037 0.000 2.893 523 R HA 0.251 4.591 4.340 0.000 0.000 0.317 523 R C 0.671 176.957 176.300 -0.023 0.000 1.239 523 R CA 0.519 56.604 56.100 -0.026 0.000 1.128 523 R CB -0.234 30.050 30.300 -0.026 0.000 1.377 523 R HN 0.064 nan 8.270 nan 0.000 0.583 524 G N 1.331 110.118 108.800 -0.021 0.000 2.225 524 G HA2 -0.368 3.592 3.960 0.000 0.000 0.272 524 G HA3 -0.368 3.592 3.960 0.000 0.000 0.272 524 G C 0.535 175.426 174.900 -0.015 0.000 0.996 524 G CA 1.010 46.103 45.100 -0.012 0.000 0.710 524 G HN 0.651 nan 8.290 nan 0.000 0.522 525 E N -0.885 119.297 120.200 -0.031 0.000 2.347 525 E HA 0.154 4.504 4.350 0.000 0.000 0.196 525 E C 0.923 177.507 176.600 -0.027 0.000 1.008 525 E CA 0.478 56.861 56.400 -0.028 0.000 0.852 525 E CB 0.283 29.961 29.700 -0.037 0.000 0.783 525 E HN 0.642 nan 8.360 nan 0.000 0.505 526 I N 1.184 121.729 120.570 -0.040 0.000 2.448 526 I HA 0.190 4.360 4.170 0.000 0.000 0.281 526 I C 0.079 176.206 176.117 0.018 0.000 1.027 526 I CA -0.586 60.699 61.300 -0.026 0.000 1.111 526 I CB 1.387 39.343 38.000 -0.074 0.000 1.236 526 I HN -0.143 nan 8.210 nan 0.000 0.452 527 K N 3.763 124.185 120.400 0.036 0.000 2.295 527 K HA 0.517 4.837 4.320 0.000 0.000 0.270 527 K C 1.172 177.823 176.600 0.086 0.000 1.011 527 K CA 0.081 56.404 56.287 0.059 0.000 0.953 527 K CB 0.337 32.871 32.500 0.056 0.000 0.956 527 K HN 1.082 nan 8.250 nan 0.000 0.477 528 G N 0.448 109.308 108.800 0.100 0.000 2.321 528 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 528 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 528 G C -0.021 174.945 174.900 0.110 0.000 1.018 528 G CA 0.458 45.626 45.100 0.113 0.000 0.855 528 G HN 1.143 nan 8.290 nan 0.000 0.507 529 F N 2.321 122.245 119.950 -0.042 0.000 2.504 529 F HA 0.435 4.963 4.527 0.000 0.000 0.369 529 F C 1.338 177.123 175.800 -0.025 0.000 1.082 529 F CA 0.155 58.095 58.000 -0.101 0.000 1.216 529 F CB 0.517 39.414 39.000 -0.171 0.000 1.108 529 F HN 0.118 nan 8.300 nan 0.000 0.554 530 T N 5.580 119.854 114.554 -0.468 0.000 2.867 530 T HA 0.274 4.624 4.350 0.000 0.000 0.290 530 T C 1.110 175.899 174.700 0.149 0.000 1.025 530 T CA 1.304 63.312 62.100 -0.154 0.000 1.146 530 T CB 0.074 68.815 68.868 -0.212 0.000 1.024 530 T HN 1.139 nan 8.240 nan 0.000 0.519 531 G N 1.964 110.952 108.800 0.313 0.000 2.320 531 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 531 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 531 G C 0.930 175.989 174.900 0.265 0.000 1.033 531 G CA 0.320 45.649 45.100 0.382 0.000 0.620 531 G HN 0.637 nan 8.290 nan 0.000 0.517 532 V N 0.105 120.190 119.914 0.285 0.000 2.690 532 V HA 0.181 4.301 4.120 0.000 0.000 0.240 532 V C 2.012 178.201 176.094 0.157 0.000 1.078 532 V CA 2.265 64.691 62.300 0.210 0.000 1.102 532 V CB 0.026 31.973 31.823 0.208 0.000 0.800 532 V HN 0.436 nan 8.190 nan 0.000 0.479 533 D N -0.895 119.604 120.400 0.165 0.000 3.206 533 D HA 0.116 4.756 4.640 0.000 0.000 0.267 533 D C 0.106 176.479 176.300 0.122 0.000 1.506 533 D CA -0.044 54.032 54.000 0.126 0.000 1.173 533 D CB -0.033 40.838 40.800 0.118 0.000 1.141 533 D HN 0.267 nan 8.370 nan 0.000 0.350 534 D N 2.517 122.987 120.400 0.116 0.000 2.419 534 D HA 0.062 4.702 4.640 0.000 0.000 0.236 534 D C -2.021 174.331 176.300 0.088 0.000 1.165 534 D CA -0.384 53.679 54.000 0.104 0.000 0.882 534 D CB 0.845 41.698 40.800 0.088 0.000 1.201 534 D HN -0.016 nan 8.370 nan 0.000 0.443 535 P HA 0.162 nan 4.420 nan 0.000 0.282 535 P C -1.440 175.814 177.300 -0.076 0.000 1.287 535 P CA -0.416 62.693 63.100 0.015 0.000 0.792 535 P CB 0.541 32.241 31.700 -0.001 0.000 1.163 536 Y N -0.896 119.309 120.300 -0.158 0.000 2.400 536 Y HA 0.253 4.804 4.550 0.000 0.000 0.335 536 Y C -0.425 175.352 175.900 -0.206 0.000 1.066 536 Y CA -0.564 57.374 58.100 -0.269 0.000 1.285 536 Y CB 0.957 39.192 38.460 -0.374 0.000 1.103 536 Y HN 0.261 nan 8.280 nan 0.000 0.490 537 E N 3.971 123.755 120.200 -0.695 0.000 2.159 537 E HA 0.082 4.432 4.350 0.000 0.000 0.272 537 E C -0.125 176.115 176.600 -0.599 0.000 1.138 537 E CA 0.135 56.266 56.400 -0.449 0.000 0.915 537 E CB 0.597 30.118 29.700 -0.298 0.000 1.028 537 E HN 0.534 nan 8.360 nan 0.000 0.423 538 T N 5.651 120.047 114.554 -0.263 0.000 2.902 538 T HA 0.062 4.413 4.350 0.000 0.000 0.301 538 T C -2.112 172.463 174.700 -0.208 0.000 1.012 538 T CA -1.011 61.005 62.100 -0.140 0.000 1.151 538 T CB 0.273 69.193 68.868 0.086 0.000 0.946 538 T HN 0.223 nan 8.240 nan 0.000 0.542 539 P HA 0.285 nan 4.420 nan 0.000 0.267 539 P C 0.760 178.018 177.300 -0.071 0.000 1.205 539 P CA 0.125 63.103 63.100 -0.203 0.000 0.765 539 P CB 0.497 32.040 31.700 -0.262 0.000 0.828 540 E N 2.299 122.481 120.200 -0.030 0.000 2.075 540 E HA 0.128 4.479 4.350 0.000 0.000 0.190 540 E C 1.233 177.853 176.600 0.034 0.000 0.969 540 E CA 1.302 57.707 56.400 0.009 0.000 0.815 540 E CB -0.648 29.053 29.700 0.002 0.000 0.776 540 E HN 0.447 nan 8.360 nan 0.000 0.457 541 K N 0.375 120.794 120.400 0.032 0.000 2.679 541 K HA 0.821 5.141 4.320 0.000 0.000 0.188 541 K C -0.039 176.603 176.600 0.070 0.000 1.055 541 K CA 0.062 56.379 56.287 0.050 0.000 1.006 541 K CB 0.246 32.768 32.500 0.036 0.000 1.317 541 K HN 0.824 nan 8.250 nan 0.000 0.584 542 A N 0.233 123.110 122.820 0.096 0.000 2.271 542 A HA 0.510 4.830 4.320 0.000 0.000 0.288 542 A C 0.531 178.190 177.584 0.125 0.000 1.094 542 A CA -0.233 51.881 52.037 0.128 0.000 0.828 542 A CB 0.401 19.504 19.000 0.171 0.000 1.091 542 A HN 0.616 nan 8.150 nan 0.000 0.493 543 D N -1.146 119.341 120.400 0.145 0.000 2.277 543 D HA 0.119 4.759 4.640 0.000 0.000 0.208 543 D C -0.484 175.889 176.300 0.121 0.000 0.962 543 D CA 1.199 55.290 54.000 0.152 0.000 0.865 543 D CB 0.245 41.191 40.800 0.243 0.000 0.939 543 D HN 0.215 nan 8.370 nan 0.000 0.510 544 L N 0.345 121.637 121.223 0.114 0.000 2.611 544 L HA 0.216 4.556 4.340 0.000 0.000 0.260 544 L C -1.655 175.271 176.870 0.094 0.000 0.924 544 L CA -0.585 54.302 54.840 0.078 0.000 0.901 544 L CB 2.379 44.460 42.059 0.038 0.000 1.369 544 L HN -0.364 nan 8.230 nan 0.000 0.415 545 V N 4.733 124.689 119.914 0.071 0.000 2.448 545 V HA 0.853 4.973 4.120 0.000 0.000 0.295 545 V C -0.355 175.737 176.094 -0.003 0.000 1.025 545 V CA -0.486 61.843 62.300 0.049 0.000 0.859 545 V CB 1.722 33.586 31.823 0.068 0.000 0.988 545 V HN 0.654 nan 8.190 nan 0.000 0.431 546 V N 0.559 120.446 119.914 -0.045 0.000 3.102 546 V HA 0.899 5.019 4.120 0.000 0.000 0.312 546 V C -1.507 174.547 176.094 -0.067 0.000 1.135 546 V CA -0.703 61.573 62.300 -0.039 0.000 1.022 546 V CB 2.499 34.307 31.823 -0.026 0.000 1.056 546 V HN 0.772 nan 8.190 nan 0.000 0.436 547 D N 0.921 121.306 120.400 -0.026 0.000 2.602 547 D HA 0.353 4.993 4.640 0.000 0.000 0.245 547 D C -0.203 176.128 176.300 0.052 0.000 1.325 547 D CA -0.572 53.414 54.000 -0.024 0.000 0.952 547 D CB 1.593 42.370 40.800 -0.039 0.000 1.317 547 D HN 0.498 nan 8.370 nan 0.000 0.577 548 F N 2.711 122.560 119.950 -0.167 0.000 2.722 548 F HA 0.028 4.555 4.527 0.000 0.000 0.298 548 F C 1.439 177.099 175.800 -0.234 0.000 1.175 548 F CA 0.689 58.586 58.000 -0.171 0.000 1.462 548 F CB -0.190 38.705 39.000 -0.175 0.000 1.111 548 F HN 0.247 nan 8.300 nan 0.000 0.592 549 S N -0.253 115.315 115.700 -0.219 0.000 2.421 549 S HA -0.015 4.455 4.470 0.000 0.000 0.224 549 S C 1.744 176.310 174.600 -0.057 0.000 1.035 549 S CA 0.748 58.806 58.200 -0.237 0.000 0.953 549 S CB 0.179 63.281 63.200 -0.164 0.000 0.810 549 S HN 0.372 nan 8.310 nan 0.000 0.497 550 K N 0.232 120.620 120.400 -0.020 0.000 2.370 550 K HA 0.252 4.572 4.320 0.000 0.000 0.194 550 K C 0.319 176.938 176.600 0.033 0.000 1.070 550 K CA 0.277 56.568 56.287 0.007 0.000 0.998 550 K CB 0.455 32.958 32.500 0.005 0.000 0.911 550 K HN 0.285 nan 8.250 nan 0.000 0.533 551 Q N 0.335 120.175 119.800 0.066 0.000 2.416 551 Q HA 0.324 4.664 4.340 0.000 0.000 0.279 551 Q C -0.817 175.284 176.000 0.170 0.000 1.101 551 Q CA -0.919 54.937 55.803 0.087 0.000 0.830 551 Q CB 2.237 31.015 28.738 0.066 0.000 1.402 551 Q HN 0.036 nan 8.270 nan 0.000 0.445 552 S N -0.806 114.978 115.700 0.140 0.000 2.690 552 S HA 0.324 4.794 4.470 0.000 0.000 0.291 552 S C 1.007 175.661 174.600 0.091 0.000 1.138 552 S CA -0.776 57.539 58.200 0.191 0.000 1.013 552 S CB 1.152 64.427 63.200 0.125 0.000 1.053 552 S HN 0.418 nan 8.310 nan 0.000 0.539 553 V N 1.743 121.674 119.914 0.028 0.000 2.250 553 V HA -0.245 3.876 4.120 0.000 0.000 0.250 553 V C 2.927 178.998 176.094 -0.039 0.000 1.060 553 V CA 2.551 64.782 62.300 -0.114 0.000 1.030 553 V CB -1.102 30.632 31.823 -0.149 0.000 0.643 553 V HN 0.973 nan 8.190 nan 0.000 0.445 554 R N 0.475 120.974 120.500 -0.002 0.000 2.113 554 R HA -0.213 4.127 4.340 0.000 0.000 0.244 554 R C 2.467 178.783 176.300 0.026 0.000 1.142 554 R CA 2.149 58.252 56.100 0.005 0.000 0.953 554 R CB -0.344 29.958 30.300 0.003 0.000 0.860 554 R HN 0.725 nan 8.270 nan 0.000 0.438 555 S N -0.866 114.854 115.700 0.034 0.000 2.496 555 S HA 0.016 4.487 4.470 0.000 0.000 0.224 555 S C 1.909 176.558 174.600 0.082 0.000 0.996 555 S CA 0.326 58.569 58.200 0.072 0.000 0.927 555 S CB -0.089 63.142 63.200 0.051 0.000 0.774 555 S HN 0.294 nan 8.310 nan 0.000 0.524 556 I N 1.274 121.862 120.570 0.031 0.000 2.233 556 I HA -0.094 4.076 4.170 0.000 0.000 0.243 556 I C 2.369 178.480 176.117 -0.010 0.000 1.093 556 I CA 0.807 62.107 61.300 -0.001 0.000 1.380 556 I CB -0.250 37.725 38.000 -0.041 0.000 1.067 556 I HN 0.181 nan 8.210 nan 0.000 0.413 557 V N 0.379 120.288 119.914 -0.008 0.000 2.392 557 V HA -0.350 3.770 4.120 0.000 0.000 0.249 557 V C 2.466 178.570 176.094 0.017 0.000 1.059 557 V CA 2.354 64.647 62.300 -0.013 0.000 1.051 557 V CB -0.911 30.908 31.823 -0.008 0.000 0.658 557 V HN 0.515 nan 8.190 nan 0.000 0.455 558 H N 0.267 119.310 119.070 -0.044 0.000 2.387 558 H HA -0.171 4.385 4.556 0.000 0.000 0.299 558 H C 2.286 177.584 175.328 -0.049 0.000 1.090 558 H CA 2.162 58.185 56.048 -0.040 0.000 1.332 558 H CB 0.053 29.799 29.762 -0.026 0.000 1.386 558 H HN 0.567 nan 8.280 nan 0.000 0.516 559 E N -0.095 120.062 120.200 -0.072 0.000 2.107 559 E HA -0.104 4.247 4.350 0.000 0.000 0.191 559 E C 2.145 178.641 176.600 -0.173 0.000 0.982 559 E CA 1.122 57.437 56.400 -0.142 0.000 0.809 559 E CB -0.033 29.638 29.700 -0.048 0.000 0.756 559 E HN 0.583 nan 8.360 nan 0.000 0.459 560 I N 0.997 121.477 120.570 -0.150 0.000 2.142 560 I HA -0.284 3.886 4.170 0.000 0.000 0.240 560 I C 2.259 178.218 176.117 -0.264 0.000 1.078 560 I CA 0.613 61.791 61.300 -0.202 0.000 1.343 560 I CB -0.305 37.596 38.000 -0.164 0.000 1.046 560 I HN 0.248 nan 8.210 nan 0.000 0.405 561 I N 0.837 121.280 120.570 -0.211 0.000 2.151 561 I HA -0.313 3.857 4.170 0.000 0.000 0.243 561 I C 2.608 178.586 176.117 -0.232 0.000 1.080 561 I CA 1.908 63.088 61.300 -0.199 0.000 1.339 561 I CB -1.110 36.817 38.000 -0.121 0.000 1.039 561 I HN 0.258 nan 8.210 nan 0.000 0.409 562 L N -0.433 120.617 121.223 -0.288 0.000 2.127 562 L HA -0.221 4.119 4.340 0.000 0.000 0.211 562 L C 2.564 179.321 176.870 -0.189 0.000 1.089 562 L CA 0.808 55.498 54.840 -0.250 0.000 0.757 562 L CB -0.485 41.395 42.059 -0.300 0.000 0.899 562 L HN 0.041 nan 8.230 nan 0.000 0.434 563 V N -0.299 119.479 119.914 -0.227 0.000 2.323 563 V HA -0.266 3.854 4.120 0.000 0.000 0.244 563 V C 2.320 178.245 176.094 -0.281 0.000 1.041 563 V CA 1.539 63.703 62.300 -0.227 0.000 1.025 563 V CB -0.291 31.359 31.823 -0.288 0.000 0.656 563 V HN 0.322 nan 8.190 nan 0.000 0.451 564 L N -0.068 120.891 121.223 -0.440 0.000 2.079 564 L HA -0.197 4.144 4.340 0.000 0.000 0.210 564 L C 2.741 179.576 176.870 -0.058 0.000 1.081 564 L CA 1.757 56.344 54.840 -0.421 0.000 0.752 564 L CB -0.590 41.128 42.059 -0.569 0.000 0.896 564 L HN 0.402 nan 8.230 nan 0.000 0.433 565 E N 0.405 120.552 120.200 -0.088 0.000 2.047 565 E HA -0.213 4.138 4.350 0.000 0.000 0.191 565 E C 2.277 178.871 176.600 -0.010 0.000 0.987 565 E CA 1.766 58.148 56.400 -0.031 0.000 0.799 565 E CB -0.033 29.634 29.700 -0.055 0.000 0.752 565 E HN 0.519 nan 8.360 nan 0.000 0.449 566 S N 0.123 115.809 115.700 -0.023 0.000 2.419 566 S HA -0.173 4.297 4.470 0.000 0.000 0.235 566 S C 1.747 176.365 174.600 0.029 0.000 1.019 566 S CA 1.098 59.297 58.200 -0.001 0.000 0.982 566 S CB -0.287 62.910 63.200 -0.005 0.000 0.789 566 S HN 0.290 nan 8.310 nan 0.000 0.490 567 Q N 0.359 120.208 119.800 0.081 0.000 2.319 567 Q HA 0.338 4.678 4.340 0.000 0.000 0.202 567 Q C 1.193 177.152 176.000 -0.068 0.000 0.896 567 Q CA 0.229 56.096 55.803 0.107 0.000 0.942 567 Q CB 0.338 29.291 28.738 0.358 0.000 1.083 567 Q HN 0.795 nan 8.270 nan 0.000 0.510 568 G N 0.196 108.961 108.800 -0.058 0.000 2.157 568 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 568 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 568 G C 0.379 175.163 174.900 -0.192 0.000 0.979 568 G CA 0.020 45.034 45.100 -0.143 0.000 0.650 568 G HN 0.404 nan 8.290 nan 0.000 0.529 569 F N 0.225 120.161 119.950 -0.023 0.000 2.407 569 F HA 0.307 4.834 4.527 0.000 0.000 0.299 569 F C 2.391 178.206 175.800 0.026 0.000 1.097 569 F CA 1.172 59.177 58.000 0.008 0.000 1.422 569 F CB 0.029 38.977 39.000 -0.087 0.000 1.067 569 F HN 0.247 nan 8.300 nan 0.000 0.539 570 L N -1.178 120.129 121.223 0.139 0.000 2.667 570 L HA 0.125 4.466 4.340 0.000 0.000 0.232 570 L C 1.018 177.919 176.870 0.052 0.000 1.138 570 L CA -0.172 54.724 54.840 0.094 0.000 0.921 570 L CB -0.332 41.761 42.059 0.056 0.000 1.180 570 L HN -0.099 nan 8.230 nan 0.000 0.487 571 E N 1.161 121.379 120.200 0.029 0.000 2.455 571 E HA 0.046 4.396 4.350 0.000 0.000 0.259 571 E C 0.100 176.713 176.600 0.021 0.000 1.245 571 E CA 0.175 56.581 56.400 0.011 0.000 1.013 571 E CB 0.581 30.273 29.700 -0.013 0.000 0.978 571 E HN -0.082 nan 8.360 nan 0.000 0.479 572 R N 1.038 121.546 120.500 0.014 0.000 2.349 572 R HA 0.166 4.506 4.340 0.000 0.000 0.299 572 R C 0.133 176.442 176.300 0.015 0.000 1.027 572 R CA -0.273 55.837 56.100 0.017 0.000 0.958 572 R CB 0.604 30.912 30.300 0.014 0.000 1.047 572 R HN 0.444 nan 8.270 nan 0.000 0.468 573 Q N 0.000 119.812 119.800 0.020 0.000 2.315 573 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 573 Q CA 0.000 55.813 55.803 0.018 0.000 1.022 573 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 573 Q HN 0.000 nan 8.270 nan 0.000 0.481