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 1rzq_1_C DATA FIRST_RESID 4 DATA SEQUENCE AAPVDISTLP RVKVDLVKPP FVHAHDQVAK TGPRVVEFTM TIEEKKLVID DATA SEQUENCE REGTEIHAMT FNGSVPGPLM VVHENDYVEL RLINPDTNTL LHNIDFHAAT DATA SEQUENCE GALGGGALTQ VNPGEETTLR FKATKPGVFV YHCAPEGMVP WHVTSGMNGA DATA SEQUENCE IMVLPRDGLK DEKGQPLTYD KIYYVGEQDF YVPKDEAGNY KKYETPGEAY DATA SEQUENCE EDAVKAMRTL TPTHIVFNGA VGALTGDHAL TAAVGERVLV VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFRNP PDLDQETWLI PGGTAGAAFY TFRQPGVYAY DATA SEQUENCE VNHNLIEAFE LGAAGHFKVT GEWNDDLMTS VV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.043 52.037 0.010 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 A N 4.028 126.854 122.820 0.009 0.000 2.492 5 A HA 0.625 4.943 4.320 -0.004 0.000 0.254 5 A C -1.081 176.509 177.584 0.010 0.000 1.091 5 A CA -0.556 51.486 52.037 0.008 0.000 0.768 5 A CB -0.644 18.361 19.000 0.007 0.000 1.028 5 A HN 0.790 nan 8.150 nan 0.000 0.498 6 P HA 0.307 nan 4.420 nan 0.000 0.272 6 P C -0.843 176.460 177.300 0.006 0.000 1.230 6 P CA -0.228 62.876 63.100 0.007 0.000 0.788 6 P CB 0.821 32.521 31.700 -0.001 0.000 0.949 7 V N 2.317 122.236 119.914 0.009 0.000 2.398 7 V HA 0.092 4.210 4.120 -0.004 0.000 0.286 7 V C 0.325 176.405 176.094 -0.022 0.000 1.026 7 V CA -0.412 61.893 62.300 0.009 0.000 0.868 7 V CB 1.072 32.921 31.823 0.044 0.000 0.982 7 V HN 0.592 nan 8.190 nan 0.000 0.443 8 D N 4.594 124.976 120.400 -0.029 0.000 2.344 8 D HA 0.136 4.774 4.640 -0.004 0.000 0.253 8 D C 0.800 177.046 176.300 -0.090 0.000 1.255 8 D CA -0.154 53.815 54.000 -0.051 0.000 0.894 8 D CB 0.828 41.605 40.800 -0.038 0.000 1.067 8 D HN 0.275 nan 8.370 nan 0.000 0.492 9 I N 2.594 123.080 120.570 -0.141 0.000 3.226 9 I HA -0.144 4.024 4.170 -0.004 0.000 0.277 9 I C 2.237 178.243 176.117 -0.184 0.000 1.243 9 I CA 0.516 61.671 61.300 -0.242 0.000 1.459 9 I CB -1.052 36.731 38.000 -0.363 0.000 1.093 9 I HN 0.406 nan 8.210 nan 0.000 0.453 10 S N 0.561 116.188 115.700 -0.122 0.000 2.442 10 S HA -0.160 4.308 4.470 -0.004 0.000 0.236 10 S C 1.981 176.534 174.600 -0.079 0.000 1.007 10 S CA 1.579 59.723 58.200 -0.093 0.000 0.965 10 S CB -1.024 62.136 63.200 -0.068 0.000 0.773 10 S HN 0.589 nan 8.310 nan 0.000 0.504 11 T N 0.200 114.710 114.554 -0.074 0.000 2.985 11 T HA 0.255 4.603 4.350 -0.004 0.000 0.266 11 T C 0.800 175.467 174.700 -0.055 0.000 1.076 11 T CA -0.082 61.986 62.100 -0.055 0.000 1.135 11 T CB -0.731 68.112 68.868 -0.041 0.000 0.890 11 T HN 0.358 nan 8.240 nan 0.000 0.480 12 L N 2.598 123.776 121.223 -0.074 0.000 2.490 12 L HA 0.273 4.611 4.340 -0.004 0.000 0.274 12 L C -2.085 174.751 176.870 -0.056 0.000 1.201 12 L CA -1.886 52.918 54.840 -0.060 0.000 0.869 12 L CB 0.081 42.089 42.059 -0.084 0.000 1.123 12 L HN 0.094 nan 8.230 nan 0.000 0.484 13 P HA 0.257 nan 4.420 nan 0.000 0.272 13 P C -0.989 176.283 177.300 -0.046 0.000 1.230 13 P CA -0.279 62.798 63.100 -0.039 0.000 0.788 13 P CB 0.652 32.335 31.700 -0.029 0.000 0.949 14 R N 0.421 120.888 120.500 -0.053 0.000 2.740 14 R HA 0.762 5.100 4.340 -0.004 0.000 0.282 14 R C -1.378 174.878 176.300 -0.073 0.000 0.969 14 R CA -1.081 54.979 56.100 -0.067 0.000 0.918 14 R CB 2.258 32.514 30.300 -0.073 0.000 1.175 14 R HN 0.247 nan 8.270 nan 0.000 0.464 15 V N 2.487 122.342 119.914 -0.099 0.000 2.686 15 V HA 0.412 4.530 4.120 -0.004 0.000 0.306 15 V C -1.382 174.601 176.094 -0.186 0.000 1.065 15 V CA -0.797 61.434 62.300 -0.115 0.000 0.894 15 V CB 2.042 33.809 31.823 -0.092 0.000 1.004 15 V HN 0.604 nan 8.190 nan 0.000 0.424 16 K N 4.589 124.884 120.400 -0.174 0.000 2.143 16 K HA 0.722 5.039 4.320 -0.004 0.000 0.272 16 K C -1.274 175.157 176.600 -0.283 0.000 1.001 16 K CA -0.248 55.903 56.287 -0.228 0.000 0.915 16 K CB 1.744 34.157 32.500 -0.145 0.000 1.047 16 K HN 0.522 nan 8.250 nan 0.000 0.458 17 V N 3.853 123.508 119.914 -0.432 0.000 2.555 17 V HA 0.314 4.432 4.120 -0.004 0.000 0.302 17 V C -0.925 175.014 176.094 -0.258 0.000 1.038 17 V CA -0.881 61.141 62.300 -0.464 0.000 0.887 17 V CB 1.893 33.158 31.823 -0.930 0.000 0.991 17 V HN 0.785 nan 8.190 nan 0.000 0.434 18 D N 4.733 125.044 120.400 -0.149 0.000 2.373 18 D HA 0.417 5.055 4.640 -0.004 0.000 0.227 18 D C -0.111 176.210 176.300 0.035 0.000 1.091 18 D CA -0.103 53.879 54.000 -0.030 0.000 0.840 18 D CB 1.766 42.567 40.800 0.002 0.000 1.060 18 D HN 0.314 nan 8.370 nan 0.000 0.502 19 L N 1.686 122.968 121.223 0.098 0.000 2.452 19 L HA 0.272 4.610 4.340 -0.004 0.000 0.267 19 L C 0.623 177.615 176.870 0.204 0.000 1.188 19 L CA -0.405 54.556 54.840 0.203 0.000 0.821 19 L CB 0.822 43.019 42.059 0.230 0.000 1.102 19 L HN 0.153 nan 8.230 nan 0.000 0.470 20 V N -0.478 119.592 119.914 0.259 0.000 3.046 20 V HA 0.496 4.614 4.120 -0.004 0.000 0.316 20 V C -0.355 175.894 176.094 0.259 0.000 1.104 20 V CA -1.234 61.206 62.300 0.233 0.000 1.006 20 V CB 1.712 33.680 31.823 0.242 0.000 1.058 20 V HN 0.694 nan 8.190 nan 0.000 0.440 21 K N 2.226 122.775 120.400 0.249 0.000 2.326 21 K HA 0.428 4.746 4.320 -0.004 0.000 0.275 21 K C -2.462 174.313 176.600 0.292 0.000 1.018 21 K CA -1.463 54.972 56.287 0.246 0.000 0.962 21 K CB 0.953 33.580 32.500 0.211 0.000 0.953 21 K HN 0.580 nan 8.250 nan 0.000 0.475 22 P HA 0.010 nan 4.420 nan 0.000 0.270 22 P C -2.228 175.062 177.300 -0.016 0.000 1.223 22 P CA -1.051 62.115 63.100 0.111 0.000 0.785 22 P CB 0.368 32.078 31.700 0.017 0.000 0.923 23 P HA 0.008 nan 4.420 nan 0.000 0.245 23 P C -0.208 177.040 177.300 -0.086 0.000 1.212 23 P CA 0.469 63.427 63.100 -0.236 0.000 0.774 23 P CB 0.068 31.515 31.700 -0.422 0.000 0.999 24 F N 0.323 120.399 119.950 0.210 0.000 2.444 24 F HA 0.179 4.704 4.527 -0.004 0.000 0.331 24 F C 1.195 177.095 175.800 0.165 0.000 1.167 24 F CA -0.261 57.852 58.000 0.188 0.000 1.262 24 F CB 0.191 39.285 39.000 0.157 0.000 1.196 24 F HN -0.331 nan 8.300 nan 0.000 0.583 25 V N 0.323 120.430 119.914 0.321 0.000 2.735 25 V HA 0.267 4.385 4.120 -0.004 0.000 0.310 25 V C -0.476 175.742 176.094 0.206 0.000 1.061 25 V CA -1.185 61.227 62.300 0.186 0.000 0.913 25 V CB 1.584 33.448 31.823 0.070 0.000 1.005 25 V HN 0.836 nan 8.190 nan 0.000 0.428 26 H N 2.374 121.582 119.070 0.229 0.000 2.836 26 H HA 0.608 5.162 4.556 -0.004 0.000 0.368 26 H C 0.321 175.826 175.328 0.295 0.000 1.164 26 H CA 0.284 56.464 56.048 0.221 0.000 1.425 26 H CB 0.412 30.295 29.762 0.203 0.000 1.414 26 H HN 0.926 nan 8.280 nan 0.000 0.614 27 A N 2.827 125.896 122.820 0.414 0.000 2.531 27 A HA 0.354 4.672 4.320 -0.004 0.000 0.236 27 A C -0.033 177.812 177.584 0.435 0.000 1.062 27 A CA 0.561 52.778 52.037 0.300 0.000 0.760 27 A CB -0.515 18.590 19.000 0.175 0.000 0.995 27 A HN 1.112 nan 8.150 nan 0.000 0.501 28 H N -0.329 118.829 119.070 0.145 0.000 2.935 28 H HA 0.429 4.984 4.556 -0.003 0.000 0.297 28 H C -2.133 173.268 175.328 0.121 0.000 1.423 28 H CA -1.034 55.108 56.048 0.156 0.000 1.161 28 H CB 0.573 30.403 29.762 0.114 0.000 1.841 28 H HN 0.519 nan 8.280 nan 0.000 0.506 29 D N 1.089 121.581 120.400 0.153 0.000 2.256 29 D HA 0.167 4.805 4.640 -0.004 0.000 0.246 29 D C 0.836 177.269 176.300 0.221 0.000 1.042 29 D CA -0.540 53.490 54.000 0.050 0.000 0.841 29 D CB 3.051 43.879 40.800 0.046 0.000 1.223 29 D HN 0.521 nan 8.370 nan 0.000 0.470 30 Q N 0.190 120.012 119.800 0.037 0.000 1.990 30 Q HA -0.015 4.323 4.340 -0.004 0.000 0.200 30 Q C 0.460 176.563 176.000 0.172 0.000 0.980 30 Q CA 0.873 56.717 55.803 0.068 0.000 0.832 30 Q CB 0.214 28.815 28.738 -0.228 0.000 0.897 30 Q HN 0.267 nan 8.270 nan 0.000 0.427 31 V N 1.930 121.855 119.914 0.018 0.000 2.408 31 V HA 0.241 4.359 4.120 -0.004 0.000 0.267 31 V C -0.067 175.954 176.094 -0.121 0.000 1.047 31 V CA -0.619 61.660 62.300 -0.034 0.000 0.937 31 V CB 0.559 32.343 31.823 -0.065 0.000 0.999 31 V HN 0.274 nan 8.190 nan 0.000 0.472 32 A N 6.028 128.650 122.820 -0.331 0.000 2.567 32 A HA 0.159 4.477 4.320 -0.004 0.000 0.240 32 A C 1.186 178.632 177.584 -0.231 0.000 1.053 32 A CA 0.114 51.835 52.037 -0.527 0.000 0.755 32 A CB 0.054 18.662 19.000 -0.654 0.000 0.978 32 A HN 0.769 nan 8.150 nan 0.000 0.507 33 K N 1.063 121.364 120.400 -0.165 0.000 2.374 33 K HA 0.086 4.404 4.320 -0.004 0.000 0.196 33 K C 0.687 177.238 176.600 -0.080 0.000 1.023 33 K CA 1.080 57.310 56.287 -0.095 0.000 1.103 33 K CB -0.101 32.362 32.500 -0.062 0.000 0.848 33 K HN 0.962 nan 8.250 nan 0.000 0.528 34 T N -3.898 110.598 114.554 -0.097 0.000 2.778 34 T HA 0.640 4.988 4.350 -0.004 0.000 0.293 34 T C 0.529 175.188 174.700 -0.069 0.000 1.144 34 T CA -0.730 61.330 62.100 -0.066 0.000 1.010 34 T CB 1.809 70.650 68.868 -0.045 0.000 1.325 34 T HN 0.000 nan 8.240 nan 0.000 0.515 35 G N 0.177 108.952 108.800 -0.040 0.000 2.535 35 G HA2 0.606 4.564 3.960 -0.004 0.000 0.282 35 G HA3 0.606 4.564 3.960 -0.004 0.000 0.282 35 G C -2.583 172.312 174.900 -0.009 0.000 1.350 35 G CA -1.546 43.539 45.100 -0.026 0.000 1.039 35 G HN 0.711 nan 8.290 nan 0.000 0.509 36 P HA 0.173 nan 4.420 nan 0.000 0.266 36 P C -0.278 177.060 177.300 0.064 0.000 1.193 36 P CA 0.530 63.661 63.100 0.052 0.000 0.770 36 P CB 0.485 32.235 31.700 0.084 0.000 0.836 37 R N 0.963 121.512 120.500 0.082 0.000 2.774 37 R HA 0.534 4.872 4.340 -0.004 0.000 0.272 37 R C -1.331 175.021 176.300 0.087 0.000 1.000 37 R CA -1.154 54.981 56.100 0.058 0.000 0.906 37 R CB 1.818 32.130 30.300 0.020 0.000 1.227 37 R HN 0.123 nan 8.270 nan 0.000 0.468 38 V N 3.039 122.968 119.914 0.024 0.000 2.353 38 V HA 0.174 4.292 4.120 -0.004 0.000 0.264 38 V C -0.199 175.865 176.094 -0.051 0.000 1.049 38 V CA -0.464 61.838 62.300 0.002 0.000 0.896 38 V CB 1.258 33.034 31.823 -0.079 0.000 1.025 38 V HN 0.406 nan 8.190 nan 0.000 0.475 39 V N 5.471 125.351 119.914 -0.057 0.000 2.406 39 V HA 0.292 4.410 4.120 -0.004 0.000 0.272 39 V C 0.329 176.271 176.094 -0.253 0.000 1.043 39 V CA -0.599 61.595 62.300 -0.177 0.000 0.915 39 V CB 1.117 32.863 31.823 -0.128 0.000 0.988 39 V HN 0.853 nan 8.190 nan 0.000 0.466 40 E N 4.452 124.437 120.200 -0.358 0.000 2.174 40 E HA 0.557 4.905 4.350 -0.004 0.000 0.282 40 E C -1.283 175.052 176.600 -0.442 0.000 0.992 40 E CA -0.150 56.087 56.400 -0.272 0.000 0.803 40 E CB 1.252 30.849 29.700 -0.171 0.000 1.090 40 E HN 0.539 nan 8.360 nan 0.000 0.396 41 F N 0.635 120.536 119.950 -0.083 0.000 2.577 41 F HA 0.468 4.993 4.527 -0.003 0.000 0.318 41 F C 0.185 175.963 175.800 -0.037 0.000 1.065 41 F CA -0.689 57.269 58.000 -0.069 0.000 0.929 41 F CB 2.435 41.391 39.000 -0.072 0.000 1.237 41 F HN 0.136 nan 8.300 nan 0.000 0.468 42 T N 3.409 118.075 114.554 0.187 0.000 2.928 42 T HA 0.583 4.931 4.350 -0.004 0.000 0.296 42 T C -0.695 174.078 174.700 0.122 0.000 1.000 42 T CA -0.619 61.551 62.100 0.118 0.000 0.989 42 T CB 1.111 70.021 68.868 0.070 0.000 1.005 42 T HN 0.387 nan 8.240 nan 0.000 0.442 43 M N 2.238 121.906 119.600 0.112 0.000 2.464 43 M HA 0.456 4.934 4.480 -0.004 0.000 0.308 43 M C -0.681 175.699 176.300 0.134 0.000 1.127 43 M CA -0.750 54.627 55.300 0.129 0.000 0.913 43 M CB 2.633 35.307 32.600 0.123 0.000 1.689 43 M HN 0.429 nan 8.290 nan 0.000 0.445 44 T N 3.442 118.071 114.554 0.125 0.000 2.772 44 T HA 0.544 4.892 4.350 -0.004 0.000 0.288 44 T C 0.029 174.768 174.700 0.064 0.000 0.994 44 T CA -0.507 61.645 62.100 0.088 0.000 0.951 44 T CB 0.589 69.495 68.868 0.063 0.000 0.933 44 T HN 0.445 nan 8.240 nan 0.000 0.447 45 I N 3.126 123.705 120.570 0.015 0.000 2.618 45 I HA 0.162 4.329 4.170 -0.004 0.000 0.284 45 I C 0.792 176.830 176.117 -0.130 0.000 1.146 45 I CA 0.281 61.497 61.300 -0.139 0.000 1.425 45 I CB 0.426 38.270 38.000 -0.261 0.000 1.383 45 I HN 0.600 nan 8.210 nan 0.000 0.562 46 E N 6.541 126.640 120.200 -0.169 0.000 2.283 46 E HA 0.284 4.632 4.350 -0.004 0.000 0.258 46 E C -1.193 175.329 176.600 -0.130 0.000 0.893 46 E CA -0.633 55.704 56.400 -0.104 0.000 0.798 46 E CB 1.124 30.799 29.700 -0.042 0.000 1.242 46 E HN 0.532 nan 8.360 nan 0.000 0.414 47 E N 4.251 124.392 120.200 -0.098 0.000 2.259 47 E HA 0.266 4.614 4.350 -0.004 0.000 0.281 47 E C -0.662 175.924 176.600 -0.023 0.000 1.027 47 E CA -0.135 56.220 56.400 -0.075 0.000 0.838 47 E CB 1.120 30.800 29.700 -0.034 0.000 1.066 47 E HN 0.403 nan 8.360 nan 0.000 0.401 48 K N 1.505 121.897 120.400 -0.014 0.000 2.597 48 K HA 0.388 4.706 4.320 -0.004 0.000 0.282 48 K C -1.088 175.503 176.600 -0.015 0.000 0.975 48 K CA -1.080 55.208 56.287 0.002 0.000 0.867 48 K CB 1.341 33.830 32.500 -0.018 0.000 1.465 48 K HN 0.075 nan 8.250 nan 0.000 0.417 49 K N 0.902 121.280 120.400 -0.036 0.000 2.295 49 K HA 0.373 4.691 4.320 -0.004 0.000 0.270 49 K C -0.865 175.658 176.600 -0.128 0.000 1.011 49 K CA -0.575 55.632 56.287 -0.134 0.000 0.953 49 K CB 0.442 32.853 32.500 -0.149 0.000 0.956 49 K HN 0.429 nan 8.250 nan 0.000 0.477 50 L N 1.931 123.046 121.223 -0.181 0.000 2.493 50 L HA 0.244 4.582 4.340 -0.004 0.000 0.265 50 L C -1.405 175.333 176.870 -0.219 0.000 0.954 50 L CA -0.654 54.084 54.840 -0.170 0.000 0.844 50 L CB 2.236 44.197 42.059 -0.163 0.000 1.302 50 L HN 0.312 nan 8.230 nan 0.000 0.405 51 V N 5.727 125.537 119.914 -0.173 0.000 2.432 51 V HA 0.241 4.359 4.120 -0.004 0.000 0.271 51 V C 1.132 177.107 176.094 -0.199 0.000 1.046 51 V CA 0.063 62.255 62.300 -0.179 0.000 0.945 51 V CB 1.137 32.890 31.823 -0.118 0.000 0.992 51 V HN 0.756 nan 8.190 nan 0.000 0.471 52 I N 0.484 120.888 120.570 -0.278 0.000 4.018 52 I HA 0.441 4.609 4.170 -0.004 0.000 0.337 52 I C 0.073 176.104 176.117 -0.143 0.000 1.327 52 I CA -0.135 61.002 61.300 -0.272 0.000 1.100 52 I CB 0.496 38.161 38.000 -0.558 0.000 1.025 52 I HN 0.662 nan 8.210 nan 0.000 0.396 53 D N -0.341 120.001 120.400 -0.095 0.000 2.596 53 D HA 0.282 4.919 4.640 -0.004 0.000 0.262 53 D C 0.400 176.699 176.300 -0.003 0.000 1.210 53 D CA -0.912 53.094 54.000 0.009 0.000 0.873 53 D CB 0.923 41.806 40.800 0.140 0.000 1.408 53 D HN -0.140 nan 8.370 nan 0.000 0.441 54 R N -0.563 119.945 120.500 0.013 0.000 2.189 54 R HA -0.030 4.308 4.340 -0.004 0.000 0.223 54 R C 0.536 176.845 176.300 0.014 0.000 1.092 54 R CA 1.048 57.151 56.100 0.006 0.000 0.989 54 R CB -0.098 30.207 30.300 0.008 0.000 0.876 54 R HN 0.447 nan 8.270 nan 0.000 0.457 55 E N -0.542 119.678 120.200 0.035 0.000 2.481 55 E HA 0.052 4.400 4.350 -0.004 0.000 0.195 55 E C 1.013 177.630 176.600 0.028 0.000 1.047 55 E CA 0.696 57.121 56.400 0.043 0.000 0.867 55 E CB 0.372 30.122 29.700 0.084 0.000 0.858 55 E HN 0.475 nan 8.360 nan 0.000 0.513 56 G N 0.354 109.156 108.800 0.003 0.000 2.141 56 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.231 56 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.231 56 G C 0.338 175.209 174.900 -0.048 0.000 0.984 56 G CA 0.202 45.287 45.100 -0.024 0.000 0.660 56 G HN 0.243 nan 8.290 nan 0.000 0.525 57 T N 0.933 115.457 114.554 -0.051 0.000 2.871 57 T HA 0.373 4.721 4.350 -0.004 0.000 0.296 57 T C 0.222 174.787 174.700 -0.225 0.000 0.998 57 T CA 0.942 62.966 62.100 -0.127 0.000 1.162 57 T CB 1.414 70.142 68.868 -0.233 0.000 0.947 57 T HN 0.485 nan 8.240 nan 0.000 0.536 58 E N 3.054 123.129 120.200 -0.208 0.000 2.199 58 E HA 0.583 4.930 4.350 -0.004 0.000 0.269 58 E C -0.474 175.956 176.600 -0.285 0.000 0.899 58 E CA -0.842 55.413 56.400 -0.242 0.000 0.772 58 E CB 0.913 30.503 29.700 -0.183 0.000 1.155 58 E HN 0.694 nan 8.360 nan 0.000 0.408 59 I N -0.123 120.240 120.570 -0.344 0.000 3.067 59 I HA 0.453 4.620 4.170 -0.004 0.000 0.312 59 I C -0.545 175.391 176.117 -0.301 0.000 1.073 59 I CA -1.047 60.065 61.300 -0.314 0.000 1.016 59 I CB 2.040 39.788 38.000 -0.421 0.000 1.227 59 I HN 0.478 nan 8.210 nan 0.000 0.456 60 H N 3.217 122.237 119.070 -0.084 0.000 2.914 60 H HA 0.505 5.059 4.556 -0.004 0.000 0.264 60 H C -0.013 175.238 175.328 -0.127 0.000 1.433 60 H CA -0.221 55.785 56.048 -0.070 0.000 1.342 60 H CB 0.804 30.559 29.762 -0.010 0.000 1.582 60 H HN 0.769 nan 8.280 nan 0.000 0.525 61 A N 3.808 126.591 122.820 -0.061 0.000 2.351 61 A HA 0.428 4.746 4.320 -0.004 0.000 0.257 61 A C 0.387 177.901 177.584 -0.117 0.000 1.087 61 A CA -0.321 51.664 52.037 -0.086 0.000 0.798 61 A CB 0.464 19.417 19.000 -0.078 0.000 1.033 61 A HN 0.681 nan 8.150 nan 0.000 0.488 62 M N 2.558 122.057 119.600 -0.168 0.000 2.078 62 M HA 0.335 4.813 4.480 -0.004 0.000 0.320 62 M C -0.048 176.098 176.300 -0.257 0.000 0.969 62 M CA -0.224 54.917 55.300 -0.265 0.000 0.929 62 M CB 1.811 34.190 32.600 -0.369 0.000 1.504 62 M HN 0.903 nan 8.290 nan 0.000 0.419 63 T N -0.568 113.824 114.554 -0.270 0.000 2.930 63 T HA 0.717 5.064 4.350 -0.004 0.000 0.290 63 T C -0.870 173.654 174.700 -0.294 0.000 1.052 63 T CA -0.643 61.335 62.100 -0.203 0.000 1.017 63 T CB 1.463 70.300 68.868 -0.052 0.000 1.137 63 T HN 0.274 nan 8.240 nan 0.000 0.511 64 F N 2.006 121.967 119.950 0.019 0.000 2.361 64 F HA 0.482 5.007 4.527 -0.003 0.000 0.364 64 F C 0.939 176.777 175.800 0.063 0.000 1.117 64 F CA -0.661 57.365 58.000 0.044 0.000 1.071 64 F CB 0.569 39.653 39.000 0.140 0.000 1.188 64 F HN 0.770 nan 8.300 nan 0.000 0.464 65 N N 2.229 121.050 118.700 0.200 0.000 2.782 65 N HA -0.194 4.544 4.740 -0.004 0.000 0.251 65 N C 1.042 176.616 175.510 0.106 0.000 1.101 65 N CA 1.322 54.461 53.050 0.149 0.000 0.764 65 N CB -1.152 37.444 38.487 0.181 0.000 1.122 65 N HN 1.069 nan 8.380 nan 0.000 0.561 66 G N -2.277 106.563 108.800 0.067 0.000 2.179 66 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.260 66 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.260 66 G C 0.042 174.973 174.900 0.051 0.000 0.977 66 G CA 1.155 46.281 45.100 0.043 0.000 0.641 66 G HN 1.513 nan 8.290 nan 0.000 0.533 67 S N -1.507 114.243 115.700 0.083 0.000 2.599 67 S HA 0.830 5.297 4.470 -0.004 0.000 0.294 67 S C -0.760 173.891 174.600 0.084 0.000 1.094 67 S CA -0.466 57.782 58.200 0.080 0.000 0.931 67 S CB 3.177 66.439 63.200 0.103 0.000 1.093 67 S HN 1.056 nan 8.310 nan 0.000 0.488 68 V N 3.231 123.180 119.914 0.058 0.000 2.409 68 V HA 0.527 4.645 4.120 -0.004 0.000 0.290 68 V C -2.146 173.943 176.094 -0.007 0.000 1.017 68 V CA -1.673 60.657 62.300 0.051 0.000 0.841 68 V CB 1.547 33.424 31.823 0.091 0.000 1.003 68 V HN 0.874 nan 8.190 nan 0.000 0.426 69 P HA 0.256 nan 4.420 nan 0.000 0.279 69 P C 0.294 177.669 177.300 0.127 0.000 1.282 69 P CA -0.035 63.071 63.100 0.010 0.000 0.788 69 P CB 1.030 32.683 31.700 -0.077 0.000 1.139 70 G N 0.011 108.936 108.800 0.208 0.000 2.606 70 G HA2 0.333 4.291 3.960 -0.004 0.000 0.252 70 G HA3 0.333 4.291 3.960 -0.004 0.000 0.252 70 G C -2.267 172.834 174.900 0.334 0.000 1.206 70 G CA -1.110 44.187 45.100 0.328 0.000 0.861 70 G HN 0.423 nan 8.290 nan 0.000 0.561 71 P HA 0.084 nan 4.420 nan 0.000 0.269 71 P C -0.397 177.065 177.300 0.268 0.000 1.215 71 P CA -0.458 62.832 63.100 0.316 0.000 0.780 71 P CB 1.165 33.031 31.700 0.276 0.000 0.898 72 L N 3.153 124.477 121.223 0.169 0.000 2.331 72 L HA 0.287 4.625 4.340 -0.004 0.000 0.278 72 L C 0.119 177.034 176.870 0.076 0.000 1.106 72 L CA 0.115 54.901 54.840 -0.089 0.000 0.824 72 L CB -0.042 41.847 42.059 -0.283 0.000 1.142 72 L HN 0.301 nan 8.230 nan 0.000 0.443 73 M N 5.115 124.734 119.600 0.032 0.000 2.363 73 M HA 0.534 5.012 4.480 -0.004 0.000 0.343 73 M C -1.003 175.343 176.300 0.077 0.000 1.165 73 M CA -0.669 54.649 55.300 0.030 0.000 1.046 73 M CB 1.873 34.167 32.600 -0.509 0.000 1.648 73 M HN 0.299 nan 8.290 nan 0.000 0.452 74 V N 3.831 123.962 119.914 0.363 0.000 2.483 74 V HA 0.745 4.863 4.120 -0.004 0.000 0.297 74 V C -0.374 175.852 176.094 0.219 0.000 1.027 74 V CA -0.697 61.636 62.300 0.055 0.000 0.855 74 V CB 1.726 33.282 31.823 -0.445 0.000 0.995 74 V HN 0.783 nan 8.190 nan 0.000 0.424 75 V N 1.825 121.773 119.914 0.056 0.000 3.103 75 V HA 0.744 4.862 4.120 -0.004 0.000 0.311 75 V C -1.071 174.944 176.094 -0.132 0.000 1.322 75 V CA -0.875 61.464 62.300 0.065 0.000 1.063 75 V CB 2.296 34.180 31.823 0.101 0.000 1.090 75 V HN 0.818 nan 8.190 nan 0.000 0.462 76 H N -0.562 118.550 119.070 0.069 0.000 2.651 76 H HA 0.564 5.118 4.556 -0.003 0.000 0.353 76 H C -0.296 175.046 175.328 0.024 0.000 1.178 76 H CA -0.290 55.791 56.048 0.055 0.000 1.224 76 H CB 1.406 31.194 29.762 0.043 0.000 1.702 76 H HN 0.926 nan 8.280 nan 0.000 0.550 77 E N 0.922 121.216 120.200 0.156 0.000 2.558 77 E HA -0.162 4.185 4.350 -0.004 0.000 0.255 77 E C -0.351 176.262 176.600 0.022 0.000 0.968 77 E CA 0.634 57.080 56.400 0.077 0.000 0.939 77 E CB -0.092 29.661 29.700 0.089 0.000 0.921 77 E HN 0.795 nan 8.360 nan 0.000 0.477 78 N N 2.206 120.868 118.700 -0.062 0.000 2.925 78 N HA -0.168 4.570 4.740 -0.004 0.000 0.244 78 N C -0.952 174.429 175.510 -0.215 0.000 1.000 78 N CA 0.595 53.553 53.050 -0.154 0.000 0.895 78 N CB -0.413 38.027 38.487 -0.079 0.000 1.119 78 N HN 0.511 nan 8.380 nan 0.000 0.569 79 D N -0.550 119.766 120.400 -0.140 0.000 2.411 79 D HA 0.267 4.905 4.640 -0.004 0.000 0.251 79 D C -0.135 176.002 176.300 -0.271 0.000 1.201 79 D CA 0.405 54.362 54.000 -0.073 0.000 0.996 79 D CB 0.401 41.210 40.800 0.016 0.000 1.101 79 D HN 0.034 nan 8.370 nan 0.000 0.504 80 Y N -0.603 119.614 120.300 -0.139 0.000 2.377 80 Y HA 0.364 4.912 4.550 -0.004 0.000 0.339 80 Y C 0.055 175.761 175.900 -0.324 0.000 1.011 80 Y CA -0.869 57.087 58.100 -0.240 0.000 1.093 80 Y CB 1.615 39.974 38.460 -0.168 0.000 1.201 80 Y HN -0.098 nan 8.280 nan 0.000 0.455 81 V N 3.213 122.812 119.914 -0.526 0.000 2.383 81 V HA 0.271 4.389 4.120 -0.004 0.000 0.275 81 V C -0.335 175.518 176.094 -0.402 0.000 1.036 81 V CA -0.795 61.168 62.300 -0.562 0.000 0.889 81 V CB 1.290 32.367 31.823 -1.243 0.000 0.985 81 V HN 0.745 nan 8.190 nan 0.000 0.459 82 E N 4.393 124.529 120.200 -0.108 0.000 2.141 82 E HA 0.496 4.844 4.350 -0.004 0.000 0.259 82 E C -1.478 175.153 176.600 0.051 0.000 0.883 82 E CA -0.740 55.632 56.400 -0.048 0.000 0.744 82 E CB 1.547 31.222 29.700 -0.041 0.000 1.150 82 E HN 0.576 nan 8.360 nan 0.000 0.420 83 L N 4.831 126.080 121.223 0.043 0.000 2.305 83 L HA 0.430 4.767 4.340 -0.004 0.000 0.284 83 L C -0.747 176.179 176.870 0.093 0.000 1.013 83 L CA -0.425 54.477 54.840 0.103 0.000 0.819 83 L CB 1.259 43.385 42.059 0.111 0.000 1.227 83 L HN 0.479 nan 8.230 nan 0.000 0.417 84 R N 5.135 125.689 120.500 0.090 0.000 2.205 84 R HA 0.407 4.745 4.340 -0.004 0.000 0.342 84 R C -1.408 174.945 176.300 0.087 0.000 1.058 84 R CA -0.706 55.439 56.100 0.074 0.000 0.904 84 R CB 0.588 30.921 30.300 0.056 0.000 1.089 84 R HN 0.681 nan 8.270 nan 0.000 0.471 85 L N 6.978 128.258 121.223 0.095 0.000 2.264 85 L HA 0.438 4.776 4.340 -0.004 0.000 0.289 85 L C -0.900 176.030 176.870 0.100 0.000 1.044 85 L CA -0.189 54.719 54.840 0.113 0.000 0.807 85 L CB 1.139 43.280 42.059 0.136 0.000 1.192 85 L HN 0.586 nan 8.230 nan 0.000 0.425 86 I N 4.827 125.455 120.570 0.097 0.000 2.378 86 I HA 0.349 4.517 4.170 -0.004 0.000 0.291 86 I C -0.304 175.856 176.117 0.072 0.000 0.992 86 I CA -0.570 60.776 61.300 0.076 0.000 1.154 86 I CB 1.577 39.614 38.000 0.063 0.000 1.315 86 I HN 0.546 nan 8.210 nan 0.000 0.448 87 N N 8.654 127.397 118.700 0.071 0.000 2.800 87 N HA 0.334 5.072 4.740 -0.004 0.000 0.240 87 N C -2.619 172.926 175.510 0.060 0.000 1.096 87 N CA -2.200 50.895 53.050 0.074 0.000 0.877 87 N CB 1.093 39.650 38.487 0.116 0.000 1.138 87 N HN 0.216 nan 8.380 nan 0.000 0.509 88 P HA 0.033 nan 4.420 nan 0.000 0.267 88 P C -0.046 177.276 177.300 0.038 0.000 1.201 88 P CA 0.013 63.135 63.100 0.037 0.000 0.775 88 P CB 0.879 32.596 31.700 0.029 0.000 0.854 89 D N -0.325 120.094 120.400 0.032 0.000 2.392 89 D HA -0.121 4.517 4.640 -0.004 0.000 0.228 89 D C 1.207 177.524 176.300 0.027 0.000 1.003 89 D CA 1.002 55.020 54.000 0.029 0.000 0.917 89 D CB -1.004 39.810 40.800 0.024 0.000 0.890 89 D HN 0.377 nan 8.370 nan 0.000 0.532 90 T N -3.929 110.641 114.554 0.027 0.000 3.088 90 T HA 0.005 4.353 4.350 -0.004 0.000 0.259 90 T C 0.901 175.617 174.700 0.026 0.000 1.122 90 T CA -0.318 61.796 62.100 0.024 0.000 1.095 90 T CB -0.186 68.695 68.868 0.021 0.000 0.930 90 T HN -0.038 nan 8.240 nan 0.000 0.508 91 N N 1.991 120.712 118.700 0.035 0.000 2.408 91 N HA 0.290 5.028 4.740 -0.004 0.000 0.260 91 N C 1.291 176.828 175.510 0.045 0.000 1.242 91 N CA 0.545 53.624 53.050 0.048 0.000 0.959 91 N CB 1.428 39.966 38.487 0.084 0.000 1.201 91 N HN 0.471 nan 8.380 nan 0.000 0.511 92 T N -3.167 111.413 114.554 0.043 0.000 2.975 92 T HA 0.348 4.696 4.350 -0.004 0.000 0.261 92 T C 0.657 175.359 174.700 0.004 0.000 0.984 92 T CA -0.032 62.081 62.100 0.020 0.000 0.911 92 T CB 0.022 68.895 68.868 0.008 0.000 1.127 92 T HN 0.210 nan 8.240 nan 0.000 0.514 93 L N 1.194 122.411 121.223 -0.009 0.000 2.304 93 L HA 0.720 5.058 4.340 -0.004 0.000 0.268 93 L C -0.513 176.182 176.870 -0.290 0.000 1.010 93 L CA -1.691 53.065 54.840 -0.140 0.000 0.813 93 L CB 1.464 43.383 42.059 -0.233 0.000 1.315 93 L HN 0.065 nan 8.230 nan 0.000 0.445 94 L N 0.596 121.641 121.223 -0.296 0.000 2.371 94 L HA 0.452 4.790 4.340 -0.004 0.000 0.272 94 L C -0.532 176.046 176.870 -0.487 0.000 1.124 94 L CA 0.594 55.287 54.840 -0.245 0.000 0.816 94 L CB 0.292 42.276 42.059 -0.125 0.000 1.129 94 L HN 0.407 nan 8.230 nan 0.000 0.448 95 H N 2.914 122.004 119.070 0.033 0.000 2.960 95 H HA 0.624 5.178 4.556 -0.003 0.000 0.338 95 H C -0.976 174.367 175.328 0.024 0.000 1.261 95 H CA -0.663 55.397 56.048 0.021 0.000 1.136 95 H CB 1.994 31.765 29.762 0.015 0.000 1.875 95 H HN 0.801 nan 8.280 nan 0.000 0.550 96 N N 0.221 119.041 118.700 0.199 0.000 3.387 96 N HA 0.283 5.021 4.740 -0.004 0.000 0.294 96 N C -1.667 173.963 175.510 0.201 0.000 1.519 96 N CA -0.628 52.514 53.050 0.153 0.000 0.875 96 N CB 1.775 40.306 38.487 0.073 0.000 1.657 96 N HN 0.644 nan 8.380 nan 0.000 0.527 97 I N -0.429 120.199 120.570 0.097 0.000 2.644 97 I HA 0.381 4.549 4.170 -0.004 0.000 0.291 97 I C -1.902 174.118 176.117 -0.162 0.000 1.180 97 I CA -0.459 60.821 61.300 -0.033 0.000 1.040 97 I CB 1.912 39.791 38.000 -0.202 0.000 1.255 97 I HN 0.648 nan 8.210 nan 0.000 0.422 98 D N 7.033 127.240 120.400 -0.321 0.000 2.425 98 D HA 0.349 4.987 4.640 -0.004 0.000 0.240 98 D C -1.620 174.447 176.300 -0.388 0.000 1.080 98 D CA -0.033 53.787 54.000 -0.300 0.000 0.836 98 D CB 0.836 41.426 40.800 -0.350 0.000 1.125 98 D HN 0.202 nan 8.370 nan 0.000 0.525 99 F N 2.785 122.592 119.950 -0.237 0.000 2.391 99 F HA 0.266 4.791 4.527 -0.003 0.000 0.359 99 F C 1.781 177.485 175.800 -0.161 0.000 1.122 99 F CA -0.458 57.388 58.000 -0.257 0.000 1.120 99 F CB 1.197 39.859 39.000 -0.563 0.000 1.142 99 F HN 0.543 nan 8.300 nan 0.000 0.483 100 H N 1.925 121.009 119.070 0.024 0.000 2.545 100 H HA -0.059 4.494 4.556 -0.004 0.000 0.282 100 H C 1.801 177.066 175.328 -0.106 0.000 1.020 100 H CA 0.539 56.623 56.048 0.059 0.000 1.243 100 H CB 0.489 30.395 29.762 0.241 0.000 1.377 100 H HN 0.742 nan 8.280 nan 0.000 0.581 101 A N 0.959 123.593 122.820 -0.309 0.000 2.123 101 A HA 0.303 4.621 4.320 -0.004 0.000 0.214 101 A C 1.364 178.548 177.584 -0.666 0.000 1.152 101 A CA 0.437 51.846 52.037 -1.048 0.000 0.728 101 A CB 0.041 18.474 19.000 -0.945 0.000 0.814 101 A HN 0.303 nan 8.150 nan 0.000 0.464 102 A N -0.740 121.652 122.820 -0.713 0.000 2.282 102 A HA 0.613 4.931 4.320 -0.004 0.000 0.319 102 A C -0.029 177.361 177.584 -0.324 0.000 1.121 102 A CA -0.172 51.403 52.037 -0.771 0.000 0.836 102 A CB 0.411 18.612 19.000 -1.331 0.000 1.146 102 A HN 0.138 nan 8.150 nan 0.000 0.494 103 T N 0.781 115.218 114.554 -0.194 0.000 2.791 103 T HA 0.665 5.012 4.350 -0.004 0.000 0.288 103 T C 0.107 174.771 174.700 -0.059 0.000 0.999 103 T CA 0.621 62.666 62.100 -0.092 0.000 0.952 103 T CB 0.782 69.623 68.868 -0.046 0.000 0.938 103 T HN 2.142 nan 8.240 nan 0.000 0.444 104 G N 2.031 110.802 108.800 -0.050 0.000 2.515 104 G HA2 0.414 4.372 3.960 -0.004 0.000 0.686 104 G HA3 0.414 4.372 3.960 -0.004 0.000 0.686 104 G C 0.150 175.036 174.900 -0.024 0.000 1.274 104 G CA -0.340 44.745 45.100 -0.025 0.000 0.874 104 G HN 1.703 nan 8.290 nan 0.000 0.631 105 A N -0.320 122.496 122.820 -0.007 0.000 2.511 105 A HA 0.092 4.410 4.320 -0.004 0.000 0.297 105 A C 1.488 179.069 177.584 -0.005 0.000 1.476 105 A CA 1.718 53.755 52.037 -0.000 0.000 0.757 105 A CB -1.860 17.146 19.000 0.010 0.000 1.072 105 A HN 2.531 nan 8.150 nan 0.000 0.413 106 L N -3.589 117.628 121.223 -0.009 0.000 3.678 106 L HA -0.285 4.053 4.340 -0.004 0.000 0.425 106 L C 1.594 178.451 176.870 -0.021 0.000 1.240 106 L CA 0.760 55.596 54.840 -0.007 0.000 0.876 106 L CB -2.088 39.974 42.059 0.006 0.000 1.766 106 L HN 2.333 nan 8.230 nan 0.000 0.917 107 G N -1.629 107.145 108.800 -0.045 0.000 2.168 107 G HA2 0.008 3.966 3.960 -0.004 0.000 0.263 107 G HA3 0.008 3.966 3.960 -0.004 0.000 0.263 107 G C 1.123 175.985 174.900 -0.064 0.000 0.977 107 G CA 0.728 45.780 45.100 -0.079 0.000 0.659 107 G HN 1.861 nan 8.290 nan 0.000 0.533 108 G N -1.869 106.917 108.800 -0.024 0.000 2.231 108 G HA2 0.130 4.088 3.960 -0.004 0.000 0.206 108 G HA3 0.130 4.088 3.960 -0.004 0.000 0.206 108 G C 1.947 176.868 174.900 0.034 0.000 0.996 108 G CA 1.050 46.168 45.100 0.031 0.000 0.645 108 G HN 1.830 nan 8.290 nan 0.000 0.498 109 G N 1.060 109.863 108.800 0.005 0.000 2.442 109 G HA2 0.186 4.144 3.960 -0.004 0.000 0.219 109 G HA3 0.186 4.144 3.960 -0.004 0.000 0.219 109 G C 1.828 176.739 174.900 0.020 0.000 1.141 109 G CA 2.360 47.464 45.100 0.008 0.000 0.763 109 G HN 1.622 nan 8.290 nan 0.000 0.554 110 A N -0.395 122.435 122.820 0.017 0.000 2.235 110 A HA 0.442 4.760 4.320 -0.004 0.000 0.208 110 A C 1.918 179.517 177.584 0.025 0.000 1.172 110 A CA 0.476 52.523 52.037 0.018 0.000 0.786 110 A CB -0.091 18.917 19.000 0.014 0.000 0.804 110 A HN 0.370 nan 8.150 nan 0.000 0.479 111 L N -1.117 120.127 121.223 0.035 0.000 2.966 111 L HA 0.108 4.446 4.340 -0.004 0.000 0.262 111 L C 1.264 178.166 176.870 0.054 0.000 1.165 111 L CA 0.848 55.713 54.840 0.043 0.000 0.978 111 L CB 0.614 42.702 42.059 0.049 0.000 1.337 111 L HN 0.410 nan 8.230 nan 0.000 0.563 112 T N -4.631 109.958 114.554 0.058 0.000 3.252 112 T HA 0.202 4.550 4.350 -0.004 0.000 0.286 112 T C 0.429 175.172 174.700 0.072 0.000 1.013 112 T CA -0.437 61.708 62.100 0.074 0.000 0.914 112 T CB 0.083 69.008 68.868 0.096 0.000 1.131 112 T HN 0.064 nan 8.240 nan 0.000 0.529 113 Q N 2.306 122.136 119.800 0.051 0.000 2.281 113 Q HA 0.432 4.770 4.340 -0.004 0.000 0.267 113 Q C -0.230 175.799 176.000 0.047 0.000 1.053 113 Q CA -0.335 55.494 55.803 0.042 0.000 0.905 113 Q CB 1.278 30.027 28.738 0.019 0.000 1.195 113 Q HN 0.546 nan 8.270 nan 0.000 0.398 114 V N 0.216 120.168 119.914 0.064 0.000 2.638 114 V HA 0.527 4.645 4.120 -0.004 0.000 0.306 114 V C -0.485 175.646 176.094 0.061 0.000 1.052 114 V CA -1.179 61.160 62.300 0.065 0.000 0.885 114 V CB 1.970 33.844 31.823 0.085 0.000 0.999 114 V HN 0.554 nan 8.190 nan 0.000 0.424 115 N N 3.071 121.796 118.700 0.042 0.000 2.458 115 N HA 0.569 5.307 4.740 -0.004 0.000 0.271 115 N C -2.801 172.739 175.510 0.050 0.000 1.210 115 N CA -1.800 51.269 53.050 0.031 0.000 0.978 115 N CB 1.354 39.850 38.487 0.015 0.000 1.206 115 N HN 0.471 nan 8.380 nan 0.000 0.536 116 P HA 0.051 nan 4.420 nan 0.000 0.262 116 P C 0.592 177.916 177.300 0.040 0.000 1.182 116 P CA 0.957 64.088 63.100 0.052 0.000 0.761 116 P CB 0.245 31.970 31.700 0.041 0.000 0.795 117 G N 1.865 110.690 108.800 0.041 0.000 2.217 117 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.246 117 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.246 117 G C 0.047 174.967 174.900 0.035 0.000 0.990 117 G CA -0.228 44.892 45.100 0.033 0.000 0.627 117 G HN 0.545 nan 8.290 nan 0.000 0.522 118 E N 0.522 120.747 120.200 0.041 0.000 2.239 118 E HA 0.637 4.985 4.350 -0.004 0.000 0.261 118 E C 0.138 176.768 176.600 0.050 0.000 1.016 118 E CA -0.343 56.082 56.400 0.041 0.000 0.882 118 E CB 1.224 30.948 29.700 0.040 0.000 1.190 118 E HN 0.646 nan 8.360 nan 0.000 0.415 119 E N -0.323 119.906 120.200 0.048 0.000 2.430 119 E HA 0.594 4.942 4.350 -0.004 0.000 0.279 119 E C -1.341 175.290 176.600 0.053 0.000 1.003 119 E CA -0.832 55.601 56.400 0.055 0.000 0.801 119 E CB 2.431 32.161 29.700 0.049 0.000 1.313 119 E HN 0.348 nan 8.360 nan 0.000 0.459 120 T N -0.081 114.509 114.554 0.061 0.000 2.840 120 T HA 0.460 4.808 4.350 -0.004 0.000 0.317 120 T C -1.591 173.147 174.700 0.063 0.000 1.401 120 T CA -0.401 61.734 62.100 0.058 0.000 1.028 120 T CB 2.092 70.998 68.868 0.063 0.000 1.317 120 T HN 0.477 nan 8.240 nan 0.000 0.495 121 T N 3.328 117.914 114.554 0.054 0.000 2.809 121 T HA 0.646 4.993 4.350 -0.004 0.000 0.284 121 T C -1.101 173.635 174.700 0.059 0.000 0.992 121 T CA -0.467 61.666 62.100 0.054 0.000 0.957 121 T CB 1.067 69.955 68.868 0.033 0.000 0.942 121 T HN 0.532 nan 8.240 nan 0.000 0.439 122 L N 3.370 124.640 121.223 0.078 0.000 2.334 122 L HA 0.785 5.123 4.340 -0.004 0.000 0.276 122 L C -0.346 176.566 176.870 0.069 0.000 1.014 122 L CA -0.591 54.307 54.840 0.096 0.000 0.815 122 L CB 1.419 43.573 42.059 0.157 0.000 1.268 122 L HN 0.580 nan 8.230 nan 0.000 0.428 123 R N 4.283 124.827 120.500 0.074 0.000 2.575 123 R HA 0.678 5.016 4.340 -0.004 0.000 0.293 123 R C -1.908 174.465 176.300 0.121 0.000 0.983 123 R CA -0.556 55.558 56.100 0.023 0.000 0.887 123 R CB 1.297 31.600 30.300 0.004 0.000 1.184 123 R HN 0.666 nan 8.270 nan 0.000 0.445 124 F N 0.689 120.618 119.950 -0.036 0.000 2.631 124 F HA 0.499 5.024 4.527 -0.003 0.000 0.308 124 F C -1.425 174.324 175.800 -0.085 0.000 1.097 124 F CA -1.221 56.745 58.000 -0.056 0.000 0.952 124 F CB 1.380 40.289 39.000 -0.151 0.000 1.307 124 F HN 0.291 nan 8.300 nan 0.000 0.450 125 K N 2.273 122.696 120.400 0.039 0.000 2.258 125 K HA 0.685 5.002 4.320 -0.004 0.000 0.284 125 K C -0.315 176.220 176.600 -0.108 0.000 1.051 125 K CA -0.520 55.569 56.287 -0.329 0.000 0.923 125 K CB 1.250 33.503 32.500 -0.411 0.000 1.046 125 K HN 0.936 nan 8.250 nan 0.000 0.474 126 A N 3.926 126.605 122.820 -0.234 0.000 2.990 126 A HA 0.056 4.374 4.320 -0.004 0.000 0.282 126 A C 1.061 178.590 177.584 -0.091 0.000 1.688 126 A CA -0.272 51.713 52.037 -0.087 0.000 1.391 126 A CB -0.737 18.190 19.000 -0.122 0.000 1.112 126 A HN 0.918 nan 8.150 nan 0.000 0.588 127 T N -1.537 112.974 114.554 -0.072 0.000 3.072 127 T HA 0.067 4.415 4.350 -0.004 0.000 0.266 127 T C 0.600 175.305 174.700 0.009 0.000 1.127 127 T CA 0.885 62.957 62.100 -0.046 0.000 1.107 127 T CB -0.247 68.598 68.868 -0.038 0.000 0.910 127 T HN 0.511 nan 8.240 nan 0.000 0.513 128 K N 2.558 122.977 120.400 0.032 0.000 2.426 128 K HA 0.433 4.750 4.320 -0.004 0.000 0.254 128 K C -3.020 173.738 176.600 0.263 0.000 0.936 128 K CA -2.459 53.916 56.287 0.145 0.000 0.801 128 K CB 2.306 34.933 32.500 0.213 0.000 1.139 128 K HN 0.075 nan 8.250 nan 0.000 0.424 129 P HA 0.261 nan 4.420 nan 0.000 0.279 129 P C -0.132 177.201 177.300 0.054 0.000 1.239 129 P CA 0.117 63.363 63.100 0.243 0.000 0.789 129 P CB 1.447 33.292 31.700 0.242 0.000 0.933 130 G N 0.862 109.585 108.800 -0.129 0.000 2.369 130 G HA2 0.288 4.246 3.960 -0.004 0.000 0.293 130 G HA3 0.288 4.246 3.960 -0.004 0.000 0.293 130 G C -1.155 173.359 174.900 -0.643 0.000 1.301 130 G CA -0.347 44.072 45.100 -1.134 0.000 0.913 130 G HN 0.504 nan 8.290 nan 0.000 0.540 131 V N -1.953 117.478 119.914 -0.805 0.000 2.472 131 V HA 0.929 5.047 4.120 -0.004 0.000 0.290 131 V C -0.475 175.358 176.094 -0.435 0.000 1.037 131 V CA -0.968 61.146 62.300 -0.310 0.000 0.908 131 V CB 0.860 32.576 31.823 -0.178 0.000 0.985 131 V HN 0.807 nan 8.190 nan 0.000 0.454 132 F N 1.748 121.668 119.950 -0.050 0.000 2.603 132 F HA 0.740 5.265 4.527 -0.004 0.000 0.317 132 F C 0.101 175.886 175.800 -0.025 0.000 1.066 132 F CA -1.089 56.921 58.000 0.016 0.000 0.941 132 F CB 2.089 41.140 39.000 0.084 0.000 1.291 132 F HN 0.391 nan 8.300 nan 0.000 0.472 133 V N 1.872 121.862 119.914 0.127 0.000 2.686 133 V HA 0.340 4.458 4.120 -0.004 0.000 0.295 133 V C -1.011 174.936 176.094 -0.244 0.000 1.057 133 V CA -0.515 61.699 62.300 -0.143 0.000 1.012 133 V CB 1.246 32.932 31.823 -0.227 0.000 1.006 133 V HN 0.645 nan 8.190 nan 0.000 0.477 134 Y N 2.556 122.687 120.300 -0.282 0.000 2.477 134 Y HA 0.878 5.426 4.550 -0.004 0.000 0.347 134 Y C -0.702 175.013 175.900 -0.308 0.000 0.981 134 Y CA -1.609 56.186 58.100 -0.507 0.000 1.033 134 Y CB 1.263 39.221 38.460 -0.837 0.000 1.245 134 Y HN 0.878 nan 8.280 nan 0.000 0.455 135 H N 0.393 119.439 119.070 -0.040 0.000 3.037 135 H HA 0.504 5.058 4.556 -0.004 0.000 0.336 135 H C -1.450 174.018 175.328 0.233 0.000 1.323 135 H CA -1.480 54.662 56.048 0.157 0.000 1.159 135 H CB 0.749 30.541 29.762 0.049 0.000 1.882 135 H HN 1.128 nan 8.280 nan 0.000 0.535 136 C N 1.780 121.388 119.300 0.513 0.000 2.657 136 C HA 0.754 5.212 4.460 -0.004 0.000 0.404 136 C C 0.769 175.949 174.990 0.316 0.000 1.291 136 C CA 0.709 59.939 59.018 0.353 0.000 2.218 136 C CB -1.003 26.903 27.740 0.276 0.000 2.687 136 C HN 1.030 nan 8.230 nan 0.000 0.634 137 A N 6.069 128.973 122.820 0.140 0.000 3.399 137 A HA 0.509 4.827 4.320 -0.004 0.000 0.262 137 A C -2.912 174.672 177.584 -0.001 0.000 1.145 137 A CA -0.637 51.473 52.037 0.122 0.000 0.916 137 A CB 0.129 19.228 19.000 0.165 0.000 1.360 137 A HN 0.718 nan 8.150 nan 0.000 0.628 138 P HA 0.189 nan 4.420 nan 0.000 0.276 138 P C -0.003 177.255 177.300 -0.070 0.000 1.235 138 P CA -0.018 62.982 63.100 -0.166 0.000 0.772 138 P CB 0.674 32.129 31.700 -0.409 0.000 0.871 139 E N 2.249 122.430 120.200 -0.032 0.000 2.529 139 E HA 0.093 4.441 4.350 -0.004 0.000 0.259 139 E C 1.187 177.791 176.600 0.007 0.000 0.966 139 E CA 1.162 57.562 56.400 -0.000 0.000 0.937 139 E CB -0.234 29.466 29.700 -0.000 0.000 0.923 139 E HN 0.797 nan 8.360 nan 0.000 0.468 140 G N 3.950 112.772 108.800 0.036 0.000 2.234 140 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.260 140 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.260 140 G C 0.571 175.542 174.900 0.119 0.000 0.987 140 G CA 0.611 45.744 45.100 0.055 0.000 0.625 140 G HN 0.587 nan 8.290 nan 0.000 0.532 141 M N 0.435 120.119 119.600 0.139 0.000 2.848 141 M HA 0.318 4.795 4.480 -0.004 0.000 0.420 141 M C 1.671 178.157 176.300 0.309 0.000 1.304 141 M CA -0.209 55.286 55.300 0.325 0.000 0.844 141 M CB 1.285 34.123 32.600 0.396 0.000 1.451 141 M HN 0.024 nan 8.290 nan 0.000 0.511 142 V N 1.973 121.998 119.914 0.184 0.000 2.214 142 V HA -0.168 3.950 4.120 -0.004 0.000 0.245 142 V C -0.425 175.795 176.094 0.210 0.000 1.047 142 V CA 2.168 64.568 62.300 0.166 0.000 0.998 142 V CB -1.618 30.286 31.823 0.134 0.000 0.633 142 V HN 0.346 nan 8.190 nan 0.000 0.446 143 P HA -0.222 nan 4.420 nan 0.000 0.218 143 P C 1.462 178.910 177.300 0.246 0.000 1.148 143 P CA 1.916 65.100 63.100 0.141 0.000 0.822 143 P CB -0.194 31.543 31.700 0.062 0.000 0.784 144 W N 1.358 122.745 121.300 0.145 0.000 2.355 144 W HA -0.155 4.503 4.660 -0.003 0.000 0.309 144 W C 2.514 179.153 176.519 0.200 0.000 1.206 144 W CA 1.554 59.003 57.345 0.174 0.000 1.284 144 W CB -1.366 28.279 29.460 0.308 0.000 1.145 144 W HN 0.085 nan 8.180 nan 0.000 0.502 145 H N -1.242 117.850 119.070 0.036 0.000 2.357 145 H HA -0.134 4.420 4.556 -0.004 0.000 0.301 145 H C 2.194 177.498 175.328 -0.041 0.000 1.082 145 H CA 2.003 57.971 56.048 -0.134 0.000 1.342 145 H CB -0.448 29.307 29.762 -0.012 0.000 1.389 145 H HN -0.012 nan 8.280 nan 0.000 0.511 146 V N 0.985 121.000 119.914 0.169 0.000 2.295 146 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 146 V C 2.655 178.784 176.094 0.059 0.000 1.049 146 V CA 2.270 64.624 62.300 0.090 0.000 1.024 146 V CB -0.778 31.044 31.823 -0.003 0.000 0.648 146 V HN 0.617 nan 8.190 nan 0.000 0.447 147 T N -3.326 111.289 114.554 0.101 0.000 3.160 147 T HA -0.014 4.334 4.350 -0.004 0.000 0.257 147 T C 1.455 176.292 174.700 0.229 0.000 1.147 147 T CA 1.052 63.246 62.100 0.157 0.000 1.064 147 T CB -0.061 68.980 68.868 0.288 0.000 0.949 147 T HN 0.319 nan 8.240 nan 0.000 0.526 148 S N 0.360 116.125 115.700 0.109 0.000 2.577 148 S HA 0.482 4.950 4.470 -0.004 0.000 0.219 148 S C 1.663 176.346 174.600 0.138 0.000 0.962 148 S CA 0.139 58.386 58.200 0.079 0.000 0.921 148 S CB -0.047 62.994 63.200 -0.265 0.000 0.789 148 S HN 0.931 nan 8.310 nan 0.000 0.497 149 G N 1.398 110.273 108.800 0.125 0.000 2.176 149 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.232 149 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.232 149 G C 0.205 175.129 174.900 0.039 0.000 0.986 149 G CA -0.177 44.975 45.100 0.087 0.000 0.643 149 G HN 0.459 nan 8.290 nan 0.000 0.522 150 M N 1.788 121.396 119.600 0.014 0.000 3.422 150 M HA 0.350 4.827 4.480 -0.004 0.000 0.248 150 M C 0.287 176.763 176.300 0.293 0.000 1.433 150 M CA 0.130 55.440 55.300 0.018 0.000 1.592 150 M CB -0.550 31.952 32.600 -0.163 0.000 1.078 150 M HN 0.577 nan 8.290 nan 0.000 0.578 151 N N -0.348 118.526 118.700 0.290 0.000 2.598 151 N HA 0.832 5.570 4.740 -0.004 0.000 0.263 151 N C -0.799 174.662 175.510 -0.081 0.000 1.254 151 N CA -0.919 52.236 53.050 0.176 0.000 0.863 151 N CB 1.432 39.961 38.487 0.070 0.000 1.586 151 N HN 0.161 nan 8.380 nan 0.000 0.491 152 G N -0.549 107.826 108.800 -0.709 0.000 2.896 152 G HA2 0.908 4.866 3.960 -0.004 0.000 0.247 152 G HA3 0.908 4.866 3.960 -0.004 0.000 0.247 152 G C -1.677 172.597 174.900 -1.043 0.000 1.187 152 G CA -0.357 44.187 45.100 -0.927 0.000 0.837 152 G HN 1.115 nan 8.290 nan 0.000 0.559 153 A N -1.033 121.171 122.820 -1.027 0.000 2.605 153 A HA 0.718 5.036 4.320 -0.004 0.000 0.294 153 A C -1.830 175.687 177.584 -0.111 0.000 1.062 153 A CA -0.362 51.386 52.037 -0.483 0.000 0.682 153 A CB 1.363 20.053 19.000 -0.516 0.000 1.278 153 A HN 1.486 nan 8.150 nan 0.000 0.410 154 I N 1.408 122.036 120.570 0.097 0.000 2.582 154 I HA 0.693 4.861 4.170 -0.004 0.000 0.292 154 I C -0.867 175.324 176.117 0.123 0.000 1.066 154 I CA -1.014 60.367 61.300 0.136 0.000 1.053 154 I CB 1.657 39.816 38.000 0.265 0.000 1.241 154 I HN 0.869 nan 8.210 nan 0.000 0.421 155 M N 8.204 127.828 119.600 0.039 0.000 2.149 155 M HA 0.476 4.954 4.480 -0.004 0.000 0.342 155 M C -1.783 174.573 176.300 0.093 0.000 1.068 155 M CA -0.627 54.714 55.300 0.069 0.000 0.991 155 M CB 1.417 34.004 32.600 -0.021 0.000 1.596 155 M HN 0.412 nan 8.290 nan 0.000 0.439 156 V N 7.093 127.129 119.914 0.202 0.000 2.277 156 V HA 0.312 4.430 4.120 -0.004 0.000 0.269 156 V C 0.019 176.235 176.094 0.203 0.000 1.036 156 V CA -0.582 61.815 62.300 0.161 0.000 0.821 156 V CB 0.581 32.534 31.823 0.217 0.000 1.052 156 V HN 0.840 nan 8.190 nan 0.000 0.462 157 L N 6.901 128.140 121.223 0.027 0.000 2.426 157 L HA 0.319 4.657 4.340 -0.004 0.000 0.271 157 L C -2.079 174.847 176.870 0.094 0.000 1.169 157 L CA -1.482 53.358 54.840 -0.000 0.000 0.836 157 L CB 1.016 42.947 42.059 -0.213 0.000 1.112 157 L HN 0.356 nan 8.230 nan 0.000 0.465 158 P HA 0.094 nan 4.420 nan 0.000 0.269 158 P C -0.001 177.400 177.300 0.168 0.000 1.215 158 P CA -0.178 62.978 63.100 0.094 0.000 0.780 158 P CB 0.519 32.221 31.700 0.003 0.000 0.898 159 R N 1.016 121.600 120.500 0.140 0.000 2.200 159 R HA -0.150 4.187 4.340 -0.004 0.000 0.234 159 R C 0.627 176.939 176.300 0.019 0.000 1.127 159 R CA 1.408 57.563 56.100 0.092 0.000 0.989 159 R CB -0.312 29.995 30.300 0.012 0.000 0.869 159 R HN 0.532 nan 8.270 nan 0.000 0.459 160 D N -0.492 119.917 120.400 0.015 0.000 2.388 160 D HA 0.171 4.809 4.640 -0.004 0.000 0.221 160 D C 0.103 176.381 176.300 -0.036 0.000 1.133 160 D CA 0.515 54.502 54.000 -0.022 0.000 0.831 160 D CB 0.529 41.313 40.800 -0.028 0.000 0.962 160 D HN 0.323 nan 8.370 nan 0.000 0.502 161 G N -0.006 108.786 108.800 -0.014 0.000 2.828 161 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.463 161 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.463 161 G C -0.321 174.476 174.900 -0.172 0.000 1.394 161 G CA -0.617 44.437 45.100 -0.077 0.000 0.862 161 G HN 0.227 nan 8.290 nan 0.000 0.540 162 L N 0.377 121.455 121.223 -0.243 0.000 2.417 162 L HA 0.516 4.854 4.340 -0.004 0.000 0.268 162 L C 0.657 177.411 176.870 -0.193 0.000 1.158 162 L CA -0.350 54.290 54.840 -0.333 0.000 0.819 162 L CB 0.689 42.541 42.059 -0.345 0.000 1.112 162 L HN 0.470 nan 8.230 nan 0.000 0.458 163 K N 0.979 121.308 120.400 -0.118 0.000 2.443 163 K HA 0.380 4.698 4.320 -0.004 0.000 0.251 163 K C -1.043 175.514 176.600 -0.073 0.000 0.972 163 K CA -0.833 55.396 56.287 -0.097 0.000 0.833 163 K CB 2.116 34.587 32.500 -0.048 0.000 1.317 163 K HN 0.574 nan 8.250 nan 0.000 0.441 164 D N -0.282 119.990 120.400 -0.214 0.000 2.478 164 D HA -0.019 4.619 4.640 -0.004 0.000 0.274 164 D C 0.983 177.232 176.300 -0.085 0.000 1.234 164 D CA -0.294 53.531 54.000 -0.291 0.000 1.069 164 D CB 0.376 40.897 40.800 -0.465 0.000 1.113 164 D HN 0.492 nan 8.370 nan 0.000 0.571 165 E N 0.065 120.241 120.200 -0.041 0.000 2.333 165 E HA -0.248 4.100 4.350 -0.004 0.000 0.198 165 E C 0.603 177.202 176.600 -0.003 0.000 1.007 165 E CA 1.131 57.531 56.400 -0.001 0.000 0.845 165 E CB -0.313 29.391 29.700 0.007 0.000 0.766 165 E HN 0.550 nan 8.360 nan 0.000 0.507 166 K N -0.263 120.125 120.400 -0.020 0.000 2.372 166 K HA 0.214 4.532 4.320 -0.004 0.000 0.200 166 K C 0.772 177.358 176.600 -0.024 0.000 1.022 166 K CA 0.361 56.638 56.287 -0.018 0.000 1.125 166 K CB 0.657 33.146 32.500 -0.019 0.000 0.855 166 K HN 0.270 nan 8.250 nan 0.000 0.524 167 G N 1.477 110.260 108.800 -0.028 0.000 2.143 167 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.249 167 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.249 167 G C -0.123 174.746 174.900 -0.051 0.000 0.981 167 G CA -0.023 45.061 45.100 -0.027 0.000 0.665 167 G HN 0.180 nan 8.290 nan 0.000 0.528 168 Q N 0.133 119.886 119.800 -0.077 0.000 2.230 168 Q HA 0.441 4.779 4.340 -0.004 0.000 0.248 168 Q C -2.392 173.525 176.000 -0.138 0.000 0.915 168 Q CA -2.067 53.679 55.803 -0.093 0.000 0.900 168 Q CB 1.188 29.872 28.738 -0.090 0.000 1.229 168 Q HN 0.173 nan 8.270 nan 0.000 0.439 169 P HA 0.061 nan 4.420 nan 0.000 0.265 169 P C -0.698 176.477 177.300 -0.208 0.000 1.193 169 P CA 0.400 63.414 63.100 -0.143 0.000 0.765 169 P CB 0.396 32.035 31.700 -0.102 0.000 0.823 170 L N 3.432 124.501 121.223 -0.255 0.000 2.372 170 L HA 0.354 4.692 4.340 -0.004 0.000 0.273 170 L C -0.186 176.612 176.870 -0.121 0.000 0.989 170 L CA -0.219 54.386 54.840 -0.392 0.000 0.841 170 L CB 1.651 43.241 42.059 -0.781 0.000 1.225 170 L HN 0.255 nan 8.230 nan 0.000 0.414 171 T N 1.823 116.410 114.554 0.054 0.000 2.770 171 T HA 0.450 4.798 4.350 -0.004 0.000 0.283 171 T C -0.601 174.269 174.700 0.283 0.000 0.988 171 T CA -0.405 61.729 62.100 0.056 0.000 0.957 171 T CB 0.635 69.478 68.868 -0.042 0.000 0.930 171 T HN 0.286 nan 8.240 nan 0.000 0.443 172 Y N 0.606 121.076 120.300 0.284 0.000 2.320 172 Y HA 0.532 5.081 4.550 -0.003 0.000 0.324 172 Y C 0.665 176.571 175.900 0.012 0.000 1.190 172 Y CA -1.368 56.780 58.100 0.080 0.000 1.215 172 Y CB 0.567 39.031 38.460 0.006 0.000 1.221 172 Y HN 0.441 nan 8.280 nan 0.000 0.486 173 D N 1.455 121.947 120.400 0.154 0.000 2.271 173 D HA 0.016 4.654 4.640 -0.004 0.000 0.206 173 D C -0.190 176.182 176.300 0.120 0.000 0.967 173 D CA 0.981 55.034 54.000 0.089 0.000 0.867 173 D CB 0.345 41.174 40.800 0.048 0.000 0.960 173 D HN 0.755 nan 8.370 nan 0.000 0.509 174 K N -0.207 120.281 120.400 0.147 0.000 2.556 174 K HA 0.611 4.929 4.320 -0.004 0.000 0.274 174 K C -1.331 175.207 176.600 -0.102 0.000 0.966 174 K CA -0.837 55.465 56.287 0.026 0.000 0.865 174 K CB 2.481 34.915 32.500 -0.110 0.000 1.444 174 K HN -0.104 nan 8.250 nan 0.000 0.433 175 I N 1.162 121.586 120.570 -0.242 0.000 2.647 175 I HA 0.544 4.711 4.170 -0.004 0.000 0.295 175 I C -1.834 174.083 176.117 -0.334 0.000 1.078 175 I CA -0.906 60.197 61.300 -0.327 0.000 1.048 175 I CB 1.649 39.430 38.000 -0.365 0.000 1.239 175 I HN 0.718 nan 8.210 nan 0.000 0.421 176 Y N 5.695 125.968 120.300 -0.046 0.000 2.512 176 Y HA 0.428 4.976 4.550 -0.003 0.000 0.348 176 Y C -1.221 174.670 175.900 -0.015 0.000 0.990 176 Y CA -0.633 57.425 58.100 -0.071 0.000 1.033 176 Y CB 1.829 40.197 38.460 -0.152 0.000 1.259 176 Y HN 0.412 nan 8.280 nan 0.000 0.461 177 Y N 2.553 122.859 120.300 0.010 0.000 2.345 177 Y HA 0.684 5.232 4.550 -0.004 0.000 0.331 177 Y C -1.539 174.262 175.900 -0.165 0.000 0.959 177 Y CA -1.861 56.200 58.100 -0.065 0.000 1.204 177 Y CB 0.859 39.294 38.460 -0.042 0.000 1.135 177 Y HN 0.344 nan 8.280 nan 0.000 0.477 178 V N 6.481 126.127 119.914 -0.448 0.000 2.328 178 V HA 0.551 4.669 4.120 -0.004 0.000 0.278 178 V C 0.475 176.003 176.094 -0.944 0.000 1.021 178 V CA -0.448 61.388 62.300 -0.774 0.000 0.838 178 V CB 1.128 32.452 31.823 -0.831 0.000 0.999 178 V HN 0.991 nan 8.190 nan 0.000 0.447 179 G N 3.477 111.702 108.800 -0.960 0.000 2.319 179 G HA2 0.515 4.473 3.960 -0.004 0.000 0.308 179 G HA3 0.515 4.473 3.960 -0.004 0.000 0.308 179 G C -0.506 174.203 174.900 -0.320 0.000 1.117 179 G CA -0.315 44.413 45.100 -0.620 0.000 0.903 179 G HN 0.693 nan 8.290 nan 0.000 0.436 180 E N 1.373 121.481 120.200 -0.154 0.000 2.174 180 E HA 0.364 4.712 4.350 -0.004 0.000 0.282 180 E C -0.635 175.935 176.600 -0.050 0.000 0.992 180 E CA -0.603 55.839 56.400 0.071 0.000 0.803 180 E CB 1.120 31.012 29.700 0.320 0.000 1.090 180 E HN 0.378 nan 8.360 nan 0.000 0.396 181 Q N 3.550 123.255 119.800 -0.159 0.000 2.340 181 Q HA 0.197 4.535 4.340 -0.004 0.000 0.268 181 Q C -1.723 173.971 176.000 -0.510 0.000 1.031 181 Q CA -0.803 54.759 55.803 -0.402 0.000 0.804 181 Q CB 1.305 29.644 28.738 -0.665 0.000 1.286 181 Q HN 0.521 nan 8.270 nan 0.000 0.448 182 D N 3.402 123.549 120.400 -0.421 0.000 2.280 182 D HA 0.296 4.934 4.640 -0.004 0.000 0.236 182 D C -0.893 175.148 176.300 -0.432 0.000 1.082 182 D CA -0.248 53.535 54.000 -0.362 0.000 0.834 182 D CB 0.470 41.173 40.800 -0.162 0.000 1.100 182 D HN 0.217 nan 8.370 nan 0.000 0.486 183 F N 1.167 120.960 119.950 -0.261 0.000 2.458 183 F HA 0.341 4.866 4.527 -0.004 0.000 0.330 183 F C -0.308 175.264 175.800 -0.380 0.000 1.082 183 F CA -1.051 56.843 58.000 -0.177 0.000 0.995 183 F CB 1.460 40.368 39.000 -0.153 0.000 1.170 183 F HN 0.209 nan 8.300 nan 0.000 0.478 184 Y N 1.668 122.136 120.300 0.279 0.000 2.658 184 Y HA 0.415 4.963 4.550 -0.004 0.000 0.362 184 Y C -0.409 175.592 175.900 0.168 0.000 1.017 184 Y CA -1.005 57.212 58.100 0.194 0.000 1.134 184 Y CB 0.537 39.081 38.460 0.140 0.000 1.144 184 Y HN 0.146 nan 8.280 nan 0.000 0.655 185 V N 4.163 124.207 119.914 0.216 0.000 2.479 185 V HA 0.118 4.236 4.120 -0.004 0.000 0.281 185 V C -2.003 174.268 176.094 0.295 0.000 1.031 185 V CA -1.677 60.705 62.300 0.138 0.000 1.038 185 V CB 0.334 32.035 31.823 -0.203 0.000 0.981 185 V HN 0.368 nan 8.190 nan 0.000 0.478 186 P HA 0.244 nan 4.420 nan 0.000 0.269 186 P C -0.581 176.905 177.300 0.309 0.000 1.209 186 P CA -0.207 63.058 63.100 0.275 0.000 0.776 186 P CB 0.511 32.374 31.700 0.271 0.000 0.876 187 K N 0.828 121.355 120.400 0.211 0.000 2.352 187 K HA 0.574 4.892 4.320 -0.004 0.000 0.240 187 K C -0.582 176.058 176.600 0.066 0.000 1.017 187 K CA -1.003 55.357 56.287 0.121 0.000 0.851 187 K CB 1.013 33.523 32.500 0.016 0.000 1.261 187 K HN 0.337 nan 8.250 nan 0.000 0.451 188 D N -0.117 120.293 120.400 0.016 0.000 2.506 188 D HA 0.055 4.693 4.640 -0.004 0.000 0.272 188 D C 0.341 176.638 176.300 -0.006 0.000 1.214 188 D CA -0.527 53.477 54.000 0.006 0.000 1.067 188 D CB 0.449 41.241 40.800 -0.013 0.000 1.117 188 D HN 0.502 nan 8.370 nan 0.000 0.578 189 E N -0.597 119.599 120.200 -0.006 0.000 2.267 189 E HA -0.067 4.280 4.350 -0.004 0.000 0.197 189 E C 1.748 178.336 176.600 -0.020 0.000 0.998 189 E CA 1.596 57.991 56.400 -0.009 0.000 0.830 189 E CB -0.535 29.161 29.700 -0.007 0.000 0.751 189 E HN 0.524 nan 8.360 nan 0.000 0.491 190 A N -0.564 122.239 122.820 -0.029 0.000 2.021 190 A HA 0.391 4.709 4.320 -0.004 0.000 0.216 190 A C 1.787 179.337 177.584 -0.057 0.000 1.163 190 A CA 0.989 53.003 52.037 -0.039 0.000 0.676 190 A CB -0.081 18.895 19.000 -0.040 0.000 0.818 190 A HN 0.323 nan 8.150 nan 0.000 0.453 191 G N -0.950 107.809 108.800 -0.069 0.000 2.143 191 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.175 191 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.175 191 G C -0.316 174.469 174.900 -0.192 0.000 1.004 191 G CA -0.051 44.983 45.100 -0.110 0.000 0.671 191 G HN 0.540 nan 8.290 nan 0.000 0.512 192 N N -0.116 118.491 118.700 -0.154 0.000 2.443 192 N HA 0.518 5.256 4.740 -0.004 0.000 0.295 192 N C -0.609 174.828 175.510 -0.122 0.000 1.076 192 N CA -0.806 52.130 53.050 -0.189 0.000 0.919 192 N CB 0.875 39.306 38.487 -0.093 0.000 1.176 192 N HN 0.075 nan 8.380 nan 0.000 0.487 193 Y N 1.791 122.099 120.300 0.013 0.000 2.650 193 Y HA -0.028 4.520 4.550 -0.003 0.000 0.331 193 Y C 0.981 176.873 175.900 -0.013 0.000 1.165 193 Y CA 0.184 58.300 58.100 0.027 0.000 1.473 193 Y CB 0.010 38.493 38.460 0.038 0.000 1.224 193 Y HN 0.186 nan 8.280 nan 0.000 0.533 194 K N 3.199 123.684 120.400 0.142 0.000 2.138 194 K HA 0.317 4.635 4.320 -0.004 0.000 0.251 194 K C -0.201 176.284 176.600 -0.191 0.000 1.015 194 K CA -0.715 55.532 56.287 -0.068 0.000 0.917 194 K CB 0.843 33.276 32.500 -0.111 0.000 1.021 194 K HN 0.501 nan 8.250 nan 0.000 0.485 195 K N 1.261 121.408 120.400 -0.422 0.000 2.328 195 K HA 0.403 4.721 4.320 -0.004 0.000 0.246 195 K C -1.567 174.656 176.600 -0.628 0.000 0.955 195 K CA -0.681 55.401 56.287 -0.342 0.000 0.817 195 K CB 1.030 33.447 32.500 -0.139 0.000 1.208 195 K HN 0.398 nan 8.250 nan 0.000 0.432 196 Y N -0.043 120.340 120.300 0.138 0.000 2.553 196 Y HA 0.211 4.759 4.550 -0.004 0.000 0.347 196 Y C 0.630 176.719 175.900 0.316 0.000 1.019 196 Y CA -0.804 57.411 58.100 0.193 0.000 1.032 196 Y CB 2.059 40.645 38.460 0.210 0.000 1.284 196 Y HN 0.646 nan 8.280 nan 0.000 0.466 197 E N -0.116 120.286 120.200 0.336 0.000 2.216 197 E HA 0.042 4.390 4.350 -0.004 0.000 0.192 197 E C 0.067 176.726 176.600 0.099 0.000 0.973 197 E CA 0.654 57.197 56.400 0.239 0.000 0.851 197 E CB 0.682 30.457 29.700 0.126 0.000 0.804 197 E HN 0.431 nan 8.360 nan 0.000 0.477 198 T N -0.081 114.449 114.554 -0.040 0.000 2.893 198 T HA 0.230 4.578 4.350 -0.004 0.000 0.291 198 T C -2.287 172.185 174.700 -0.380 0.000 1.028 198 T CA -2.432 59.521 62.100 -0.245 0.000 0.995 198 T CB 1.519 70.349 68.868 -0.064 0.000 1.051 198 T HN -0.293 nan 8.240 nan 0.000 0.470 199 P HA 0.036 nan 4.420 nan 0.000 0.215 199 P C 1.460 178.889 177.300 0.216 0.000 1.153 199 P CA 1.005 64.045 63.100 -0.100 0.000 0.853 199 P CB -0.064 31.592 31.700 -0.073 0.000 0.788 200 G N 0.284 109.168 108.800 0.141 0.000 2.511 200 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.216 200 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.216 200 G C 1.543 176.436 174.900 -0.011 0.000 1.218 200 G CA 1.014 46.174 45.100 0.100 0.000 0.788 200 G HN 0.296 nan 8.290 nan 0.000 0.560 201 E N 0.552 120.750 120.200 -0.003 0.000 2.236 201 E HA -0.225 4.123 4.350 -0.004 0.000 0.205 201 E C 2.277 178.836 176.600 -0.067 0.000 1.028 201 E CA 1.251 57.663 56.400 0.018 0.000 0.827 201 E CB -0.286 29.482 29.700 0.113 0.000 0.735 201 E HN 0.396 nan 8.360 nan 0.000 0.470 202 A N -0.655 121.983 122.820 -0.302 0.000 2.275 202 A HA 0.010 4.328 4.320 -0.004 0.000 0.212 202 A C 1.438 178.759 177.584 -0.438 0.000 1.201 202 A CA 0.031 51.623 52.037 -0.741 0.000 0.843 202 A CB -0.400 17.721 19.000 -1.466 0.000 0.873 202 A HN 0.489 nan 8.150 nan 0.000 0.492 203 Y N 1.300 121.295 120.300 -0.507 0.000 2.053 203 Y HA -0.292 4.256 4.550 -0.004 0.000 0.277 203 Y C 2.178 177.797 175.900 -0.467 0.000 1.159 203 Y CA 2.540 60.194 58.100 -0.743 0.000 1.125 203 Y CB -0.272 37.732 38.460 -0.759 0.000 0.969 203 Y HN 0.386 nan 8.280 nan 0.000 0.492 204 E N 0.415 120.443 120.200 -0.285 0.000 2.086 204 E HA -0.229 4.119 4.350 -0.004 0.000 0.200 204 E C 1.902 178.353 176.600 -0.247 0.000 1.012 204 E CA 1.879 58.135 56.400 -0.240 0.000 0.812 204 E CB -0.477 29.174 29.700 -0.081 0.000 0.743 204 E HN 0.546 nan 8.360 nan 0.000 0.453 205 D N -0.484 119.812 120.400 -0.175 0.000 2.117 205 D HA -0.100 4.537 4.640 -0.004 0.000 0.198 205 D C 1.804 178.026 176.300 -0.130 0.000 0.982 205 D CA 1.355 55.307 54.000 -0.079 0.000 0.828 205 D CB -0.339 40.505 40.800 0.074 0.000 0.967 205 D HN 0.215 nan 8.370 nan 0.000 0.464 206 A N 0.935 123.601 122.820 -0.256 0.000 1.883 206 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 206 A C 2.585 180.008 177.584 -0.267 0.000 1.186 206 A CA 1.473 53.384 52.037 -0.210 0.000 0.624 206 A CB -0.902 17.915 19.000 -0.306 0.000 0.822 206 A HN 0.141 nan 8.150 nan 0.000 0.444 207 V N 0.263 119.881 119.914 -0.493 0.000 2.332 207 V HA -0.306 3.812 4.120 -0.004 0.000 0.248 207 V C 2.572 178.533 176.094 -0.222 0.000 1.055 207 V CA 2.522 64.575 62.300 -0.411 0.000 1.038 207 V CB -0.682 30.826 31.823 -0.524 0.000 0.651 207 V HN 0.703 nan 8.190 nan 0.000 0.450 208 K N 0.091 120.388 120.400 -0.172 0.000 2.026 208 K HA -0.167 4.151 4.320 -0.004 0.000 0.208 208 K C 2.200 178.777 176.600 -0.038 0.000 1.048 208 K CA 1.556 57.792 56.287 -0.085 0.000 0.929 208 K CB -0.339 32.129 32.500 -0.054 0.000 0.713 208 K HN 0.426 nan 8.250 nan 0.000 0.439 209 A N 1.026 123.842 122.820 -0.008 0.000 1.933 209 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 209 A C 2.121 179.742 177.584 0.060 0.000 1.175 209 A CA 1.582 53.670 52.037 0.084 0.000 0.628 209 A CB -0.422 18.676 19.000 0.163 0.000 0.814 209 A HN 0.337 nan 8.150 nan 0.000 0.444 210 M N -1.100 118.432 119.600 -0.113 0.000 2.099 210 M HA -0.120 4.358 4.480 -0.004 0.000 0.262 210 M C 2.190 178.331 176.300 -0.266 0.000 1.067 210 M CA 1.379 56.429 55.300 -0.417 0.000 1.124 210 M CB -0.324 32.026 32.600 -0.416 0.000 1.353 210 M HN 0.315 nan 8.290 nan 0.000 0.410 211 R N 0.041 120.453 120.500 -0.146 0.000 2.303 211 R HA -0.107 4.231 4.340 -0.004 0.000 0.225 211 R C 2.034 178.313 176.300 -0.035 0.000 1.114 211 R CA 1.623 57.671 56.100 -0.088 0.000 1.007 211 R CB -0.716 29.541 30.300 -0.071 0.000 0.861 211 R HN 0.543 nan 8.270 nan 0.000 0.471 212 T N -1.919 112.636 114.554 0.001 0.000 3.055 212 T HA 0.059 4.407 4.350 -0.004 0.000 0.265 212 T C 1.184 175.929 174.700 0.075 0.000 1.111 212 T CA 0.254 62.382 62.100 0.048 0.000 1.118 212 T CB -0.073 68.847 68.868 0.087 0.000 0.909 212 T HN 0.298 nan 8.240 nan 0.000 0.501 213 L N 0.243 121.514 121.223 0.079 0.000 4.429 213 L HA -0.145 4.192 4.340 -0.004 0.000 0.422 213 L C -0.479 176.539 176.870 0.246 0.000 1.149 213 L CA 0.736 55.658 54.840 0.137 0.000 0.972 213 L CB -2.746 39.353 42.059 0.068 0.000 2.059 213 L HN 0.390 nan 8.230 nan 0.000 0.870 214 T N 0.148 114.873 114.554 0.285 0.000 2.893 214 T HA 0.470 4.818 4.350 -0.004 0.000 0.324 214 T C -2.201 172.581 174.700 0.135 0.000 1.082 214 T CA -1.116 61.092 62.100 0.179 0.000 0.983 214 T CB 1.577 70.509 68.868 0.106 0.000 1.005 214 T HN -0.120 nan 8.240 nan 0.000 0.475 215 P HA 0.121 nan 4.420 nan 0.000 0.268 215 P C 1.162 178.353 177.300 -0.183 0.000 1.205 215 P CA -0.223 62.584 63.100 -0.488 0.000 0.771 215 P CB 0.604 32.017 31.700 -0.479 0.000 0.858 216 T N -1.337 113.156 114.554 -0.102 0.000 3.044 216 T HA 0.059 4.407 4.350 -0.004 0.000 0.255 216 T C 0.241 174.832 174.700 -0.181 0.000 1.073 216 T CA 0.748 62.854 62.100 0.009 0.000 1.125 216 T CB -0.400 68.621 68.868 0.256 0.000 0.908 216 T HN 0.418 nan 8.240 nan 0.000 0.480 217 H N -0.565 118.455 119.070 -0.083 0.000 2.930 217 H HA 0.705 5.259 4.556 -0.004 0.000 0.371 217 H C -1.243 174.013 175.328 -0.120 0.000 1.169 217 H CA -1.099 54.919 56.048 -0.050 0.000 1.157 217 H CB 1.709 31.509 29.762 0.062 0.000 1.789 217 H HN 0.136 nan 8.280 nan 0.000 0.547 218 I N 2.934 123.481 120.570 -0.038 0.000 2.503 218 I HA 0.367 4.535 4.170 -0.004 0.000 0.282 218 I C -0.761 175.238 176.117 -0.196 0.000 1.059 218 I CA -0.883 60.323 61.300 -0.156 0.000 1.081 218 I CB 1.305 39.195 38.000 -0.184 0.000 1.210 218 I HN 0.369 nan 8.210 nan 0.000 0.450 219 V N 1.832 121.643 119.914 -0.171 0.000 3.074 219 V HA 0.652 4.770 4.120 -0.004 0.000 0.314 219 V C -1.052 175.007 176.094 -0.058 0.000 1.117 219 V CA -0.734 61.461 62.300 -0.176 0.000 1.014 219 V CB 2.484 34.299 31.823 -0.013 0.000 1.057 219 V HN 0.302 nan 8.190 nan 0.000 0.438 220 F N 1.552 121.421 119.950 -0.135 0.000 2.421 220 F HA 0.576 5.101 4.527 -0.003 0.000 0.337 220 F C 1.046 176.735 175.800 -0.185 0.000 1.105 220 F CA -0.876 57.013 58.000 -0.186 0.000 1.049 220 F CB 0.595 39.491 39.000 -0.173 0.000 1.139 220 F HN 0.890 nan 8.300 nan 0.000 0.479 221 N N 1.650 120.325 118.700 -0.042 0.000 2.727 221 N HA -0.207 4.531 4.740 -0.004 0.000 0.249 221 N C 0.962 176.447 175.510 -0.041 0.000 1.048 221 N CA 1.360 54.348 53.050 -0.103 0.000 0.714 221 N CB -0.887 37.520 38.487 -0.134 0.000 0.959 221 N HN 1.103 nan 8.380 nan 0.000 0.544 222 G N -2.875 105.928 108.800 0.004 0.000 2.225 222 G HA2 0.105 4.063 3.960 -0.004 0.000 0.254 222 G HA3 0.105 4.063 3.960 -0.004 0.000 0.254 222 G C 0.215 175.177 174.900 0.103 0.000 0.988 222 G CA 0.875 46.024 45.100 0.083 0.000 0.625 222 G HN 1.613 nan 8.290 nan 0.000 0.527 223 A N -1.466 121.375 122.820 0.035 0.000 2.597 223 A HA 0.735 5.053 4.320 -0.004 0.000 0.292 223 A C -0.204 177.363 177.584 -0.029 0.000 1.057 223 A CA 0.122 52.161 52.037 0.004 0.000 0.674 223 A CB 0.808 19.778 19.000 -0.050 0.000 1.278 223 A HN 1.503 nan 8.150 nan 0.000 0.416 224 V N 1.451 121.351 119.914 -0.024 0.000 2.617 224 V HA 0.368 4.486 4.120 -0.004 0.000 0.304 224 V C 1.731 177.782 176.094 -0.072 0.000 1.040 224 V CA 2.053 64.322 62.300 -0.053 0.000 1.149 224 V CB 0.328 32.141 31.823 -0.016 0.000 0.914 224 V HN 2.527 nan 8.190 nan 0.000 0.487 225 G N 3.877 112.615 108.800 -0.103 0.000 2.166 225 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.260 225 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.260 225 G C 1.011 175.848 174.900 -0.105 0.000 0.986 225 G CA 0.581 45.614 45.100 -0.111 0.000 0.683 225 G HN 1.429 nan 8.290 nan 0.000 0.527 226 A N -0.553 122.208 122.820 -0.100 0.000 1.978 226 A HA 0.248 4.566 4.320 -0.004 0.000 0.220 226 A C 1.863 179.380 177.584 -0.112 0.000 1.170 226 A CA 1.611 53.572 52.037 -0.125 0.000 0.636 226 A CB -0.131 18.812 19.000 -0.095 0.000 0.810 226 A HN 0.935 nan 8.150 nan 0.000 0.448 227 L N 0.936 122.107 121.223 -0.086 0.000 3.073 227 L HA 0.210 4.548 4.340 -0.004 0.000 0.242 227 L C 0.391 177.189 176.870 -0.119 0.000 1.317 227 L CA -0.009 54.767 54.840 -0.107 0.000 1.081 227 L CB -0.336 41.644 42.059 -0.133 0.000 1.456 227 L HN 0.493 nan 8.230 nan 0.000 0.525 228 T N -4.510 109.988 114.554 -0.094 0.000 2.831 228 T HA 0.797 5.145 4.350 -0.004 0.000 0.287 228 T C 0.647 175.374 174.700 0.044 0.000 1.070 228 T CA 0.032 62.061 62.100 -0.119 0.000 1.010 228 T CB 2.455 71.129 68.868 -0.323 0.000 1.264 228 T HN 0.291 nan 8.240 nan 0.000 0.532 229 G N 1.219 110.077 108.800 0.096 0.000 2.583 229 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.292 229 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.292 229 G C 0.425 175.375 174.900 0.084 0.000 1.203 229 G CA 0.726 45.891 45.100 0.108 0.000 0.987 229 G HN 0.837 nan 8.290 nan 0.000 0.554 230 D N 0.566 121.003 120.400 0.061 0.000 2.309 230 D HA 0.024 4.662 4.640 -0.004 0.000 0.212 230 D C 1.654 177.829 176.300 -0.208 0.000 0.968 230 D CA 1.434 55.390 54.000 -0.074 0.000 0.882 230 D CB -0.203 40.514 40.800 -0.140 0.000 0.918 230 D HN 0.609 nan 8.370 nan 0.000 0.503 231 H N -0.579 118.499 119.070 0.014 0.000 2.505 231 H HA 0.477 5.031 4.556 -0.003 0.000 0.286 231 H C 0.365 175.644 175.328 -0.081 0.000 1.072 231 H CA -0.255 55.788 56.048 -0.009 0.000 1.141 231 H CB 0.163 29.913 29.762 -0.020 0.000 1.550 231 H HN -0.019 nan 8.280 nan 0.000 0.547 232 A N 1.009 123.837 122.820 0.013 0.000 2.445 232 A HA 0.288 4.606 4.320 -0.004 0.000 0.242 232 A C 0.264 177.735 177.584 -0.188 0.000 1.075 232 A CA -0.438 51.566 52.037 -0.055 0.000 0.777 232 A CB 0.175 19.210 19.000 0.059 0.000 1.013 232 A HN 0.383 nan 8.150 nan 0.000 0.493 233 L N 1.057 122.004 121.223 -0.460 0.000 2.464 233 L HA 0.457 4.795 4.340 -0.004 0.000 0.264 233 L C 1.002 177.719 176.870 -0.253 0.000 1.199 233 L CA -0.065 54.320 54.840 -0.760 0.000 0.818 233 L CB 0.750 41.753 42.059 -1.760 0.000 1.102 233 L HN 0.934 nan 8.230 nan 0.000 0.473 234 T N -1.130 113.469 114.554 0.075 0.000 2.883 234 T HA 0.900 5.248 4.350 -0.004 0.000 0.296 234 T C -0.689 174.173 174.700 0.270 0.000 1.117 234 T CA -0.534 61.689 62.100 0.205 0.000 1.006 234 T CB 2.367 71.328 68.868 0.155 0.000 1.191 234 T HN 0.903 nan 8.240 nan 0.000 0.508 235 A N 0.264 123.109 122.820 0.041 0.000 2.511 235 A HA 0.973 5.291 4.320 -0.004 0.000 0.293 235 A C -1.372 176.120 177.584 -0.153 0.000 1.098 235 A CA -0.656 51.312 52.037 -0.115 0.000 0.643 235 A CB 0.734 19.417 19.000 -0.528 0.000 1.302 235 A HN 1.944 nan 8.150 nan 0.000 0.446 236 A N -0.434 122.319 122.820 -0.112 0.000 2.454 236 A HA 0.705 5.023 4.320 -0.004 0.000 0.302 236 A C -0.473 177.109 177.584 -0.004 0.000 1.079 236 A CA -0.481 51.531 52.037 -0.040 0.000 0.731 236 A CB 1.052 20.057 19.000 0.009 0.000 1.299 236 A HN 1.733 nan 8.150 nan 0.000 0.413 237 V N 1.514 121.450 119.914 0.037 0.000 2.644 237 V HA 0.352 4.470 4.120 -0.004 0.000 0.305 237 V C 1.650 177.774 176.094 0.050 0.000 1.053 237 V CA 2.355 64.699 62.300 0.073 0.000 1.186 237 V CB 0.386 32.248 31.823 0.066 0.000 0.895 237 V HN 2.205 nan 8.190 nan 0.000 0.490 238 G N 3.520 112.346 108.800 0.042 0.000 2.241 238 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.244 238 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.244 238 G C 0.169 175.082 174.900 0.022 0.000 0.998 238 G CA 0.185 45.296 45.100 0.017 0.000 0.621 238 G HN 0.655 nan 8.290 nan 0.000 0.519 239 E N 0.861 121.091 120.200 0.051 0.000 2.338 239 E HA 0.413 4.761 4.350 -0.004 0.000 0.272 239 E C 0.375 176.990 176.600 0.024 0.000 1.029 239 E CA -0.381 56.051 56.400 0.053 0.000 0.872 239 E CB 0.433 30.177 29.700 0.072 0.000 1.015 239 E HN 0.348 nan 8.360 nan 0.000 0.417 240 R N 1.923 122.402 120.500 -0.035 0.000 2.207 240 R HA 0.328 4.666 4.340 -0.004 0.000 0.334 240 R C -0.905 175.245 176.300 -0.250 0.000 1.013 240 R CA -0.467 55.498 56.100 -0.226 0.000 0.858 240 R CB 1.123 31.348 30.300 -0.126 0.000 1.094 240 R HN 0.178 nan 8.270 nan 0.000 0.457 241 V N 4.796 124.513 119.914 -0.329 0.000 2.540 241 V HA 0.349 4.467 4.120 -0.004 0.000 0.302 241 V C -0.769 175.171 176.094 -0.257 0.000 1.035 241 V CA -0.964 61.251 62.300 -0.143 0.000 0.873 241 V CB 1.893 33.825 31.823 0.180 0.000 0.992 241 V HN 0.506 nan 8.190 nan 0.000 0.428 242 L N 5.820 126.911 121.223 -0.220 0.000 2.296 242 L HA 0.698 5.035 4.340 -0.004 0.000 0.286 242 L C -0.586 176.266 176.870 -0.029 0.000 1.023 242 L CA 0.039 54.790 54.840 -0.148 0.000 0.812 242 L CB 1.695 43.509 42.059 -0.410 0.000 1.223 242 L HN 0.467 nan 8.230 nan 0.000 0.421 243 V N 6.210 126.188 119.914 0.106 0.000 2.334 243 V HA 0.374 4.492 4.120 -0.004 0.000 0.281 243 V C -0.222 175.996 176.094 0.207 0.000 1.016 243 V CA -0.710 61.675 62.300 0.141 0.000 0.832 243 V CB 1.578 33.459 31.823 0.095 0.000 0.999 243 V HN 0.506 nan 8.190 nan 0.000 0.439 244 V N 4.963 124.990 119.914 0.189 0.000 2.461 244 V HA 0.346 4.464 4.120 -0.004 0.000 0.275 244 V C -0.198 176.111 176.094 0.360 0.000 1.047 244 V CA -0.300 62.151 62.300 0.251 0.000 0.955 244 V CB 0.930 32.845 31.823 0.153 0.000 0.988 244 V HN 0.928 nan 8.190 nan 0.000 0.471 245 H N 3.156 122.385 119.070 0.265 0.000 2.609 245 H HA 0.653 5.207 4.556 -0.004 0.000 0.344 245 H C -0.201 175.253 175.328 0.210 0.000 1.040 245 H CA -0.254 55.926 56.048 0.222 0.000 1.216 245 H CB 1.492 31.418 29.762 0.273 0.000 1.529 245 H HN 0.776 nan 8.280 nan 0.000 0.519 246 S N 4.572 120.506 115.700 0.389 0.000 2.599 246 S HA 0.443 4.911 4.470 -0.004 0.000 0.294 246 S C -1.079 173.662 174.600 0.234 0.000 1.094 246 S CA -0.942 57.434 58.200 0.293 0.000 0.931 246 S CB 2.446 65.793 63.200 0.244 0.000 1.093 246 S HN 0.627 nan 8.310 nan 0.000 0.488 247 Q N 0.604 120.499 119.800 0.158 0.000 2.526 247 Q HA 0.478 4.816 4.340 -0.004 0.000 0.238 247 Q C 0.007 176.040 176.000 0.055 0.000 0.866 247 Q CA -0.311 55.553 55.803 0.101 0.000 0.801 247 Q CB 1.514 30.323 28.738 0.118 0.000 1.380 247 Q HN 0.980 nan 8.270 nan 0.000 0.446 248 A N 3.088 125.911 122.820 0.006 0.000 2.167 248 A HA -0.024 4.294 4.320 -0.004 0.000 0.214 248 A C 1.158 178.708 177.584 -0.056 0.000 1.151 248 A CA 1.540 53.553 52.037 -0.039 0.000 0.735 248 A CB 0.114 19.055 19.000 -0.099 0.000 0.802 248 A HN 0.629 nan 8.150 nan 0.000 0.467 249 N N -1.791 116.900 118.700 -0.015 0.000 2.104 249 N HA 0.120 4.858 4.740 -0.004 0.000 0.227 249 N C 0.080 175.613 175.510 0.038 0.000 1.321 249 N CA -0.070 52.981 53.050 0.001 0.000 0.877 249 N CB 0.555 39.048 38.487 0.011 0.000 1.117 249 N HN 0.329 nan 8.380 nan 0.000 0.486 250 R N 0.296 120.822 120.500 0.044 0.000 2.668 250 R HA 0.256 4.594 4.340 -0.004 0.000 0.272 250 R C -1.453 174.871 176.300 0.040 0.000 1.019 250 R CA -0.581 55.549 56.100 0.051 0.000 0.894 250 R CB 0.947 31.288 30.300 0.068 0.000 1.228 250 R HN 0.009 nan 8.270 nan 0.000 0.460 251 D N 1.178 121.597 120.400 0.032 0.000 2.419 251 D HA 0.122 4.760 4.640 -0.004 0.000 0.236 251 D C -0.172 176.129 176.300 0.001 0.000 1.165 251 D CA 0.807 54.818 54.000 0.019 0.000 0.882 251 D CB 1.338 42.146 40.800 0.013 0.000 1.201 251 D HN 0.452 nan 8.370 nan 0.000 0.443 252 T N -0.572 113.967 114.554 -0.024 0.000 2.868 252 T HA 0.551 4.898 4.350 -0.004 0.000 0.306 252 T C -1.556 173.056 174.700 -0.147 0.000 1.224 252 T CA -0.998 61.060 62.100 -0.070 0.000 1.012 252 T CB 0.998 69.840 68.868 -0.044 0.000 1.221 252 T HN 0.505 nan 8.240 nan 0.000 0.499 253 R N 2.254 122.629 120.500 -0.208 0.000 2.629 253 R HA 0.411 4.749 4.340 -0.004 0.000 0.275 253 R C -3.195 172.823 176.300 -0.470 0.000 1.719 253 R CA -1.822 54.103 56.100 -0.292 0.000 1.472 253 R CB 0.735 30.942 30.300 -0.155 0.000 1.237 253 R HN 0.310 nan 8.270 nan 0.000 0.589 254 P HA -0.019 nan 4.420 nan 0.000 0.267 254 P C -1.048 175.562 177.300 -1.149 0.000 1.200 254 P CA 0.286 62.771 63.100 -1.026 0.000 0.772 254 P CB 0.377 31.430 31.700 -1.079 0.000 0.855 255 H N 1.316 119.884 119.070 -0.837 0.000 3.087 255 H HA 0.472 5.026 4.556 -0.003 0.000 0.348 255 H C -1.773 173.461 175.328 -0.156 0.000 1.092 255 H CA -0.856 54.915 56.048 -0.461 0.000 1.285 255 H CB 0.685 30.366 29.762 -0.135 0.000 1.875 255 H HN 0.179 nan 8.280 nan 0.000 0.512 256 L N 6.825 127.869 121.223 -0.298 0.000 2.270 256 L HA 0.406 4.744 4.340 -0.004 0.000 0.286 256 L C -0.835 176.062 176.870 0.044 0.000 1.059 256 L CA -0.173 54.710 54.840 0.071 0.000 0.839 256 L CB -0.052 41.988 42.059 -0.032 0.000 1.221 256 L HN 0.632 nan 8.230 nan 0.000 0.431 257 I N 6.695 127.499 120.570 0.391 0.000 2.578 257 I HA 0.218 4.386 4.170 -0.004 0.000 0.286 257 I C 1.380 177.654 176.117 0.262 0.000 1.126 257 I CA 0.983 62.517 61.300 0.390 0.000 1.380 257 I CB -0.196 38.008 38.000 0.340 0.000 1.408 257 I HN 0.929 nan 8.210 nan 0.000 0.532 258 G N 4.090 112.980 108.800 0.149 0.000 2.201 258 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.212 258 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.212 258 G C 0.250 175.251 174.900 0.168 0.000 0.994 258 G CA -0.284 44.859 45.100 0.072 0.000 0.644 258 G HN 0.936 nan 8.290 nan 0.000 0.508 259 G N -1.316 107.473 108.800 -0.019 0.000 3.247 259 G HA2 0.772 4.730 3.960 -0.004 0.000 0.226 259 G HA3 0.772 4.730 3.960 -0.004 0.000 0.226 259 G C -0.831 173.565 174.900 -0.841 0.000 1.220 259 G CA -0.037 44.849 45.100 -0.356 0.000 0.875 259 G HN 0.590 nan 8.290 nan 0.000 0.606 260 H N -2.488 116.093 119.070 -0.815 0.000 2.928 260 H HA 0.578 5.132 4.556 -0.004 0.000 0.285 260 H C -0.130 174.967 175.328 -0.386 0.000 1.438 260 H CA -0.126 55.690 56.048 -0.387 0.000 1.176 260 H CB 1.579 31.260 29.762 -0.135 0.000 1.864 260 H HN 0.797 nan 8.280 nan 0.000 0.567 261 G N 0.198 109.009 108.800 0.018 0.000 2.873 261 G HA2 0.160 4.118 3.960 -0.004 0.000 0.340 261 G HA3 0.160 4.118 3.960 -0.004 0.000 0.340 261 G C -0.278 174.526 174.900 -0.160 0.000 1.171 261 G CA -0.382 44.580 45.100 -0.229 0.000 1.113 261 G HN 0.528 nan 8.290 nan 0.000 0.471 262 D N 1.070 121.471 120.400 0.002 0.000 2.116 262 D HA -0.096 4.542 4.640 -0.004 0.000 0.193 262 D C -0.156 175.754 176.300 -0.651 0.000 0.998 262 D CA 1.652 55.507 54.000 -0.241 0.000 0.836 262 D CB 0.106 40.848 40.800 -0.097 0.000 0.951 262 D HN 0.481 nan 8.370 nan 0.000 0.449 263 Y N -0.796 119.418 120.300 -0.144 0.000 2.329 263 Y HA 0.437 4.985 4.550 -0.003 0.000 0.328 263 Y C -0.462 175.112 175.900 -0.543 0.000 0.992 263 Y CA -0.805 57.051 58.100 -0.406 0.000 1.151 263 Y CB 2.120 40.297 38.460 -0.471 0.000 1.150 263 Y HN -0.400 nan 8.280 nan 0.000 0.450 264 V N 2.688 122.259 119.914 -0.572 0.000 2.588 264 V HA 0.326 4.444 4.120 -0.004 0.000 0.304 264 V C -1.025 174.750 176.094 -0.531 0.000 1.042 264 V CA -1.107 60.844 62.300 -0.581 0.000 0.877 264 V CB 2.169 33.503 31.823 -0.815 0.000 0.996 264 V HN 0.754 nan 8.190 nan 0.000 0.425 265 W N 3.520 124.768 121.300 -0.086 0.000 2.243 265 W HA 0.415 5.073 4.660 -0.004 0.000 0.331 265 W C 1.042 177.525 176.519 -0.060 0.000 0.895 265 W CA -0.344 56.985 57.345 -0.027 0.000 1.580 265 W CB 1.128 30.619 29.460 0.051 0.000 1.568 265 W HN 0.864 nan 8.180 nan 0.000 0.372 266 A N 1.884 124.743 122.820 0.066 0.000 1.903 266 A HA -0.252 4.066 4.320 -0.004 0.000 0.219 266 A C 1.913 179.585 177.584 0.148 0.000 1.191 266 A CA 2.749 54.868 52.037 0.137 0.000 0.638 266 A CB -0.711 18.378 19.000 0.148 0.000 0.823 266 A HN 0.420 nan 8.150 nan 0.000 0.451 267 T N -3.879 110.733 114.554 0.097 0.000 3.163 267 T HA 0.430 4.778 4.350 -0.004 0.000 0.252 267 T C 1.153 175.825 174.700 -0.046 0.000 1.056 267 T CA 0.860 62.984 62.100 0.040 0.000 0.947 267 T CB -0.218 68.666 68.868 0.027 0.000 1.016 267 T HN 1.724 nan 8.240 nan 0.000 0.554 268 G N 2.280 111.075 108.800 -0.008 0.000 2.341 268 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.292 268 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.292 268 G C -0.221 174.320 174.900 -0.599 0.000 1.021 268 G CA -0.104 44.870 45.100 -0.210 0.000 0.905 268 G HN 0.534 nan 8.290 nan 0.000 0.508 269 K N -0.218 119.950 120.400 -0.387 0.000 2.425 269 K HA 0.455 4.772 4.320 -0.004 0.000 0.259 269 K C 0.660 177.091 176.600 -0.281 0.000 0.978 269 K CA -1.292 54.713 56.287 -0.470 0.000 0.883 269 K CB 0.716 33.080 32.500 -0.227 0.000 1.110 269 K HN -0.008 nan 8.250 nan 0.000 0.436 270 F N 0.924 120.717 119.950 -0.262 0.000 2.494 270 F HA -0.016 4.509 4.527 -0.003 0.000 0.298 270 F C 1.774 177.560 175.800 -0.023 0.000 1.106 270 F CA 0.634 58.457 58.000 -0.295 0.000 1.452 270 F CB -0.346 38.420 39.000 -0.391 0.000 1.085 270 F HN 0.339 nan 8.300 nan 0.000 0.569 271 R N 0.116 120.707 120.500 0.151 0.000 2.316 271 R HA 0.004 4.341 4.340 -0.004 0.000 0.202 271 R C -0.009 176.383 176.300 0.154 0.000 1.029 271 R CA 0.237 56.418 56.100 0.136 0.000 1.018 271 R CB -0.279 30.076 30.300 0.092 0.000 0.888 271 R HN 0.212 nan 8.270 nan 0.000 0.471 272 N N 1.408 120.236 118.700 0.213 0.000 2.405 272 N HA 0.240 4.977 4.740 -0.004 0.000 0.299 272 N C -2.566 173.136 175.510 0.320 0.000 1.075 272 N CA -1.567 51.612 53.050 0.216 0.000 0.884 272 N CB 1.567 40.168 38.487 0.189 0.000 1.194 272 N HN -0.073 nan 8.380 nan 0.000 0.491 273 P HA 0.176 nan 4.420 nan 0.000 0.271 273 P C -2.571 174.715 177.300 -0.024 0.000 1.218 273 P CA -0.843 62.336 63.100 0.131 0.000 0.780 273 P CB 0.088 31.818 31.700 0.050 0.000 0.901 274 P HA 0.176 nan 4.420 nan 0.000 0.276 274 P C -0.558 176.511 177.300 -0.385 0.000 1.244 274 P CA -0.077 62.548 63.100 -0.791 0.000 0.801 274 P CB 0.795 31.644 31.700 -1.417 0.000 1.006 275 D N 1.219 121.398 120.400 -0.369 0.000 2.256 275 D HA 0.292 4.930 4.640 -0.004 0.000 0.250 275 D C 0.314 176.453 176.300 -0.268 0.000 1.093 275 D CA -0.024 53.838 54.000 -0.230 0.000 0.882 275 D CB 0.929 41.627 40.800 -0.169 0.000 1.185 275 D HN 0.233 nan 8.370 nan 0.000 0.437 276 L N 1.278 122.370 121.223 -0.218 0.000 2.375 276 L HA 0.221 4.559 4.340 -0.004 0.000 0.268 276 L C 0.505 177.236 176.870 -0.232 0.000 1.058 276 L CA -0.836 53.831 54.840 -0.289 0.000 0.803 276 L CB 0.770 42.671 42.059 -0.263 0.000 1.212 276 L HN 0.298 nan 8.230 nan 0.000 0.451 277 D N 0.384 120.619 120.400 -0.275 0.000 2.737 277 D HA -0.156 4.482 4.640 -0.004 0.000 0.233 277 D C 0.045 176.305 176.300 -0.067 0.000 1.155 277 D CA 0.835 54.714 54.000 -0.201 0.000 0.667 277 D CB -0.692 39.981 40.800 -0.212 0.000 1.060 277 D HN 0.484 nan 8.370 nan 0.000 0.427 278 Q N 0.203 119.979 119.800 -0.040 0.000 2.337 278 Q HA 0.051 4.389 4.340 -0.004 0.000 0.270 278 Q C 1.789 177.952 176.000 0.273 0.000 1.002 278 Q CA 0.406 56.276 55.803 0.112 0.000 0.888 278 Q CB 0.740 29.543 28.738 0.108 0.000 1.222 278 Q HN 0.613 nan 8.270 nan 0.000 0.400 279 E N 0.857 121.218 120.200 0.267 0.000 2.102 279 E HA 0.045 4.393 4.350 -0.004 0.000 0.190 279 E C -0.273 176.442 176.600 0.192 0.000 0.971 279 E CA 0.564 57.096 56.400 0.219 0.000 0.821 279 E CB 0.438 30.263 29.700 0.209 0.000 0.777 279 E HN 0.395 nan 8.360 nan 0.000 0.460 280 T N 0.409 115.112 114.554 0.249 0.000 2.923 280 T HA 0.469 4.817 4.350 -0.004 0.000 0.311 280 T C -1.805 173.041 174.700 0.244 0.000 1.183 280 T CA -0.813 61.327 62.100 0.067 0.000 1.020 280 T CB 1.291 70.136 68.868 -0.039 0.000 1.165 280 T HN 0.408 nan 8.240 nan 0.000 0.482 281 W N 1.690 122.989 121.300 -0.003 0.000 3.031 281 W HA 0.826 5.484 4.660 -0.003 0.000 0.337 281 W C -1.846 174.662 176.519 -0.019 0.000 1.187 281 W CA -1.299 56.040 57.345 -0.010 0.000 1.166 281 W CB 0.990 30.449 29.460 -0.003 0.000 1.437 281 W HN 0.462 nan 8.180 nan 0.000 0.551 282 L N 3.894 125.219 121.223 0.169 0.000 2.272 282 L HA 0.547 4.885 4.340 -0.004 0.000 0.289 282 L C -0.911 176.025 176.870 0.111 0.000 1.032 282 L CA -0.988 53.889 54.840 0.062 0.000 0.810 282 L CB 0.875 42.963 42.059 0.048 0.000 1.205 282 L HN 0.680 nan 8.230 nan 0.000 0.422 283 I N 7.488 128.090 120.570 0.054 0.000 2.359 283 I HA 0.279 4.447 4.170 -0.004 0.000 0.284 283 I C -2.105 174.044 176.117 0.053 0.000 1.018 283 I CA -1.883 59.467 61.300 0.083 0.000 1.173 283 I CB 1.732 39.773 38.000 0.068 0.000 1.326 283 I HN 0.405 nan 8.210 nan 0.000 0.462 284 P HA 0.035 nan 4.420 nan 0.000 0.269 284 P C 0.348 177.685 177.300 0.062 0.000 1.209 284 P CA -0.143 62.988 63.100 0.053 0.000 0.776 284 P CB 0.546 32.277 31.700 0.052 0.000 0.876 285 G N 1.479 110.312 108.800 0.054 0.000 2.353 285 G HA2 0.311 4.269 3.960 -0.004 0.000 0.239 285 G HA3 0.311 4.269 3.960 -0.004 0.000 0.239 285 G C 0.936 175.885 174.900 0.081 0.000 1.295 285 G CA 0.298 45.433 45.100 0.059 0.000 0.884 285 G HN 0.903 nan 8.290 nan 0.000 0.537 286 G N 0.981 109.841 108.800 0.100 0.000 2.132 286 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.228 286 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.228 286 G C 0.275 175.327 174.900 0.254 0.000 1.000 286 G CA 0.527 45.746 45.100 0.198 0.000 0.693 286 G HN 1.267 nan 8.290 nan 0.000 0.515 287 T N -0.664 113.985 114.554 0.158 0.000 2.896 287 T HA 0.837 5.185 4.350 -0.004 0.000 0.297 287 T C -0.212 174.553 174.700 0.109 0.000 1.108 287 T CA 0.147 62.330 62.100 0.137 0.000 1.004 287 T CB 2.222 71.146 68.868 0.093 0.000 1.159 287 T HN 1.556 nan 8.240 nan 0.000 0.499 288 A N 0.656 123.515 122.820 0.065 0.000 2.355 288 A HA 0.935 5.253 4.320 -0.004 0.000 0.317 288 A C 0.078 177.693 177.584 0.052 0.000 1.094 288 A CA -0.592 51.489 52.037 0.073 0.000 0.764 288 A CB 1.369 20.378 19.000 0.015 0.000 1.230 288 A HN 1.117 nan 8.150 nan 0.000 0.448 289 G N -0.465 108.429 108.800 0.158 0.000 2.630 289 G HA2 0.831 4.789 3.960 -0.004 0.000 0.296 289 G HA3 0.831 4.789 3.960 -0.004 0.000 0.296 289 G C -0.776 174.276 174.900 0.254 0.000 1.285 289 G CA -0.120 45.094 45.100 0.190 0.000 0.958 289 G HN 1.746 nan 8.290 nan 0.000 0.479 290 A N -0.911 122.086 122.820 0.295 0.000 2.455 290 A HA 0.901 5.219 4.320 -0.004 0.000 0.300 290 A C -0.449 177.346 177.584 0.352 0.000 1.040 290 A CA -0.064 52.189 52.037 0.361 0.000 0.697 290 A CB 1.648 20.893 19.000 0.408 0.000 1.265 290 A HN 2.098 nan 8.150 nan 0.000 0.407 291 A N 1.357 124.339 122.820 0.270 0.000 2.356 291 A HA 0.748 5.066 4.320 -0.004 0.000 0.310 291 A C -1.333 176.406 177.584 0.258 0.000 1.075 291 A CA -0.377 51.712 52.037 0.086 0.000 0.746 291 A CB 0.725 19.658 19.000 -0.112 0.000 1.221 291 A HN 1.414 nan 8.150 nan 0.000 0.443 292 F N 2.889 122.921 119.950 0.136 0.000 2.427 292 F HA 0.692 5.217 4.527 -0.004 0.000 0.346 292 F C -1.125 174.789 175.800 0.190 0.000 1.120 292 F CA -0.626 57.503 58.000 0.215 0.000 1.033 292 F CB 1.167 40.366 39.000 0.332 0.000 1.126 292 F HN 0.599 nan 8.300 nan 0.000 0.462 293 Y N 3.412 123.610 120.300 -0.170 0.000 2.504 293 Y HA 0.493 5.041 4.550 -0.003 0.000 0.344 293 Y C -1.154 174.533 175.900 -0.356 0.000 1.023 293 Y CA -0.995 56.974 58.100 -0.218 0.000 1.020 293 Y CB 2.091 40.307 38.460 -0.407 0.000 1.282 293 Y HN 0.511 nan 8.280 nan 0.000 0.454 294 T N 6.892 120.877 114.554 -0.948 0.000 2.788 294 T HA 0.389 4.737 4.350 -0.004 0.000 0.296 294 T C -0.781 173.260 174.700 -1.098 0.000 1.009 294 T CA -0.290 61.391 62.100 -0.699 0.000 0.949 294 T CB -0.373 68.325 68.868 -0.283 0.000 0.946 294 T HN 0.357 nan 8.240 nan 0.000 0.453 295 F N 2.527 122.104 119.950 -0.622 0.000 2.529 295 F HA 0.227 4.752 4.527 -0.004 0.000 0.365 295 F C 1.860 177.531 175.800 -0.214 0.000 1.102 295 F CA 0.038 57.810 58.000 -0.381 0.000 1.271 295 F CB 0.653 39.521 39.000 -0.220 0.000 1.120 295 F HN 0.437 nan 8.300 nan 0.000 0.579 296 R N 0.753 121.302 120.500 0.082 0.000 2.531 296 R HA 0.190 4.528 4.340 -0.004 0.000 0.316 296 R C -0.573 175.745 176.300 0.029 0.000 0.955 296 R CA -0.164 55.951 56.100 0.025 0.000 1.120 296 R CB 0.773 31.052 30.300 -0.034 0.000 1.361 296 R HN 0.528 nan 8.270 nan 0.000 0.534 297 Q N 1.049 120.957 119.800 0.181 0.000 2.315 297 Q HA 0.395 4.733 4.340 -0.004 0.000 0.273 297 Q C -2.703 173.506 176.000 0.348 0.000 1.053 297 Q CA -1.955 53.909 55.803 0.102 0.000 0.817 297 Q CB 3.238 31.950 28.738 -0.043 0.000 1.326 297 Q HN -0.073 nan 8.270 nan 0.000 0.423 298 P HA 0.561 nan 4.420 nan 0.000 0.282 298 P C 0.042 177.574 177.300 0.387 0.000 1.287 298 P CA 0.228 63.522 63.100 0.324 0.000 0.792 298 P CB 1.111 32.963 31.700 0.253 0.000 1.163 299 G N -1.785 107.193 108.800 0.296 0.000 2.422 299 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.607 299 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.607 299 G C -1.342 173.710 174.900 0.252 0.000 1.270 299 G CA -0.582 44.650 45.100 0.221 0.000 0.992 299 G HN 0.436 nan 8.290 nan 0.000 0.499 300 V N 0.844 120.837 119.914 0.133 0.000 2.465 300 V HA 0.637 4.755 4.120 -0.004 0.000 0.279 300 V C -0.334 175.840 176.094 0.133 0.000 1.045 300 V CA -0.162 62.232 62.300 0.156 0.000 0.938 300 V CB 0.855 32.688 31.823 0.016 0.000 0.986 300 V HN 0.625 nan 8.190 nan 0.000 0.467 301 Y N 1.854 122.274 120.300 0.199 0.000 2.524 301 Y HA 0.760 5.308 4.550 -0.003 0.000 0.344 301 Y C 0.288 176.372 175.900 0.306 0.000 1.012 301 Y CA -0.885 57.380 58.100 0.275 0.000 1.068 301 Y CB 2.073 40.769 38.460 0.393 0.000 1.249 301 Y HN 0.673 nan 8.280 nan 0.000 0.468 302 A N 1.877 124.987 122.820 0.484 0.000 2.331 302 A HA 0.583 4.901 4.320 -0.004 0.000 0.320 302 A C -2.160 175.753 177.584 0.549 0.000 1.138 302 A CA -0.605 51.733 52.037 0.500 0.000 0.790 302 A CB 0.368 19.618 19.000 0.417 0.000 1.206 302 A HN 0.665 nan 8.150 nan 0.000 0.470 303 Y N 3.388 123.943 120.300 0.425 0.000 2.342 303 Y HA 0.538 5.086 4.550 -0.003 0.000 0.338 303 Y C -0.161 175.957 175.900 0.364 0.000 0.965 303 Y CA -0.511 57.813 58.100 0.373 0.000 1.159 303 Y CB 1.349 40.025 38.460 0.360 0.000 1.157 303 Y HN 0.891 nan 8.280 nan 0.000 0.486 304 V N 3.143 122.973 119.914 -0.140 0.000 3.182 304 V HA 0.570 4.688 4.120 -0.004 0.000 0.308 304 V C -1.140 174.830 176.094 -0.206 0.000 1.240 304 V CA -1.238 60.982 62.300 -0.134 0.000 1.063 304 V CB 2.015 33.652 31.823 -0.310 0.000 1.076 304 V HN 0.787 nan 8.190 nan 0.000 0.446 305 N N 0.992 119.589 118.700 -0.172 0.000 2.408 305 N HA 0.172 4.909 4.740 -0.004 0.000 0.257 305 N C 0.335 175.713 175.510 -0.220 0.000 1.064 305 N CA -0.035 52.919 53.050 -0.161 0.000 0.952 305 N CB 0.450 38.850 38.487 -0.146 0.000 1.093 305 N HN 0.962 nan 8.380 nan 0.000 0.490 306 H N 3.137 122.067 119.070 -0.234 0.000 2.611 306 H HA 0.001 4.555 4.556 -0.004 0.000 0.283 306 H C -0.430 174.805 175.328 -0.155 0.000 1.075 306 H CA 0.280 56.204 56.048 -0.206 0.000 1.184 306 H CB -0.271 29.358 29.762 -0.222 0.000 1.294 306 H HN 0.622 nan 8.280 nan 0.000 0.619 307 N N 0.753 119.387 118.700 -0.110 0.000 2.558 307 N HA 0.056 4.794 4.740 -0.004 0.000 0.233 307 N C 1.148 176.562 175.510 -0.160 0.000 1.038 307 N CA -0.338 52.665 53.050 -0.078 0.000 0.934 307 N CB 0.460 38.904 38.487 -0.072 0.000 1.175 307 N HN 0.170 nan 8.380 nan 0.000 0.512 308 L N 3.050 124.174 121.223 -0.165 0.000 2.189 308 L HA -0.234 4.104 4.340 -0.004 0.000 0.214 308 L C 1.747 178.592 176.870 -0.040 0.000 1.097 308 L CA 1.063 55.830 54.840 -0.122 0.000 0.764 308 L CB -0.393 41.658 42.059 -0.013 0.000 0.900 308 L HN 0.728 nan 8.230 nan 0.000 0.436 309 I N -0.367 120.172 120.570 -0.052 0.000 2.233 309 I HA -0.229 3.939 4.170 -0.004 0.000 0.243 309 I C 2.419 178.478 176.117 -0.097 0.000 1.093 309 I CA 1.251 62.526 61.300 -0.042 0.000 1.380 309 I CB -0.294 37.683 38.000 -0.039 0.000 1.067 309 I HN 0.253 nan 8.210 nan 0.000 0.413 310 E N 1.101 121.220 120.200 -0.135 0.000 2.153 310 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 310 E C 2.264 178.698 176.600 -0.276 0.000 0.988 310 E CA 1.227 57.520 56.400 -0.178 0.000 0.811 310 E CB -0.128 29.475 29.700 -0.162 0.000 0.746 310 E HN 0.526 nan 8.360 nan 0.000 0.466 311 A N 0.851 123.452 122.820 -0.365 0.000 1.840 311 A HA -0.080 4.237 4.320 -0.004 0.000 0.214 311 A C 1.639 178.836 177.584 -0.645 0.000 1.198 311 A CA 0.974 52.636 52.037 -0.626 0.000 0.608 311 A CB -0.504 17.962 19.000 -0.889 0.000 0.839 311 A HN 0.164 nan 8.150 nan 0.000 0.443 312 F N -0.439 119.422 119.950 -0.147 0.000 2.776 312 F HA 0.203 4.728 4.527 -0.004 0.000 0.300 312 F C 2.161 177.902 175.800 -0.098 0.000 1.116 312 F CA 0.507 58.441 58.000 -0.110 0.000 1.375 312 F CB 0.331 39.276 39.000 -0.090 0.000 1.109 312 F HN 0.172 nan 8.300 nan 0.000 0.585 313 E N -0.390 119.813 120.200 0.005 0.000 2.288 313 E HA 0.227 4.575 4.350 -0.004 0.000 0.200 313 E C 2.189 178.738 176.600 -0.085 0.000 0.880 313 E CA 0.451 56.836 56.400 -0.025 0.000 0.971 313 E CB -0.132 29.550 29.700 -0.030 0.000 0.954 313 E HN 0.283 nan 8.360 nan 0.000 0.489 314 L N -0.485 120.661 121.223 -0.128 0.000 2.418 314 L HA 0.200 4.538 4.340 -0.004 0.000 0.218 314 L C 1.400 178.173 176.870 -0.162 0.000 1.125 314 L CA 0.918 55.664 54.840 -0.157 0.000 0.835 314 L CB 0.067 42.032 42.059 -0.158 0.000 0.953 314 L HN 0.322 nan 8.230 nan 0.000 0.454 315 G N -0.366 108.306 108.800 -0.214 0.000 2.205 315 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.180 315 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.180 315 G C 0.505 175.116 174.900 -0.481 0.000 1.004 315 G CA -0.130 44.818 45.100 -0.255 0.000 0.670 315 G HN 0.330 nan 8.290 nan 0.000 0.496 316 A N 0.249 122.703 122.820 -0.610 0.000 3.051 316 A HA 0.807 5.125 4.320 -0.004 0.000 0.257 316 A C 0.782 177.651 177.584 -1.192 0.000 1.785 316 A CA 1.368 52.747 52.037 -1.097 0.000 1.420 316 A CB -0.839 17.750 19.000 -0.685 0.000 1.063 316 A HN 2.066 nan 8.150 nan 0.000 0.630 317 A N -0.007 122.237 122.820 -0.959 0.000 2.459 317 A HA 0.784 5.101 4.320 -0.004 0.000 0.296 317 A C 0.007 177.553 177.584 -0.063 0.000 1.039 317 A CA 0.104 51.896 52.037 -0.408 0.000 0.698 317 A CB 1.091 19.828 19.000 -0.438 0.000 1.261 317 A HN 1.309 nan 8.150 nan 0.000 0.405 318 G N 0.077 109.052 108.800 0.291 0.000 2.730 318 G HA2 0.709 4.667 3.960 -0.004 0.000 0.289 318 G HA3 0.709 4.667 3.960 -0.004 0.000 0.289 318 G C -1.138 173.955 174.900 0.321 0.000 1.341 318 G CA -0.532 44.693 45.100 0.209 0.000 0.932 318 G HN 0.829 nan 8.290 nan 0.000 0.481 319 H N -1.395 117.727 119.070 0.087 0.000 2.747 319 H HA 0.551 5.104 4.556 -0.004 0.000 0.371 319 H C -1.505 173.822 175.328 -0.001 0.000 1.161 319 H CA -0.563 55.564 56.048 0.133 0.000 1.167 319 H CB 2.830 32.666 29.762 0.124 0.000 1.732 319 H HN 0.274 nan 8.280 nan 0.000 0.544 320 F N 1.315 121.429 119.950 0.273 0.000 2.529 320 F HA 0.338 4.863 4.527 -0.004 0.000 0.320 320 F C -0.399 175.488 175.800 0.144 0.000 1.118 320 F CA -0.737 57.342 58.000 0.130 0.000 0.915 320 F CB 1.710 40.780 39.000 0.116 0.000 1.161 320 F HN 0.211 nan 8.300 nan 0.000 0.445 321 K N 4.029 124.585 120.400 0.260 0.000 2.367 321 K HA 0.620 4.938 4.320 -0.004 0.000 0.263 321 K C -1.372 175.302 176.600 0.124 0.000 1.000 321 K CA -0.630 55.769 56.287 0.187 0.000 0.891 321 K CB 2.040 34.617 32.500 0.127 0.000 1.117 321 K HN 0.293 nan 8.250 nan 0.000 0.443 322 V N 2.572 122.560 119.914 0.123 0.000 2.459 322 V HA 0.275 4.393 4.120 -0.004 0.000 0.295 322 V C 0.445 176.586 176.094 0.078 0.000 1.029 322 V CA -0.853 61.449 62.300 0.004 0.000 0.874 322 V CB 1.536 33.291 31.823 -0.114 0.000 0.985 322 V HN 0.874 nan 8.190 nan 0.000 0.438 323 T N 1.212 115.792 114.554 0.044 0.000 2.902 323 T HA 0.900 5.248 4.350 -0.004 0.000 0.280 323 T C 0.250 174.996 174.700 0.077 0.000 0.992 323 T CA 0.143 62.284 62.100 0.069 0.000 1.015 323 T CB 1.716 70.615 68.868 0.053 0.000 1.044 323 T HN 1.821 nan 8.240 nan 0.000 0.520 324 G N 0.069 108.922 108.800 0.089 0.000 2.347 324 G HA2 0.183 4.141 3.960 -0.004 0.000 0.341 324 G HA3 0.183 4.141 3.960 -0.004 0.000 0.341 324 G C -1.336 173.635 174.900 0.119 0.000 1.287 324 G CA -0.650 44.504 45.100 0.090 0.000 0.984 324 G HN 1.024 nan 8.290 nan 0.000 0.526 325 E N 0.037 120.300 120.200 0.105 0.000 2.227 325 E HA 0.356 4.704 4.350 -0.004 0.000 0.282 325 E C 0.058 176.753 176.600 0.158 0.000 1.015 325 E CA -0.939 55.539 56.400 0.131 0.000 0.823 325 E CB 0.753 30.508 29.700 0.091 0.000 1.081 325 E HN 0.593 nan 8.360 nan 0.000 0.396 326 W N 5.392 126.724 121.300 0.054 0.000 2.181 326 W HA 0.077 4.735 4.660 -0.003 0.000 0.335 326 W C -0.610 175.940 176.519 0.053 0.000 1.310 326 W CA -0.195 57.184 57.345 0.057 0.000 1.226 326 W CB 0.803 30.290 29.460 0.045 0.000 1.155 326 W HN 0.519 nan 8.180 nan 0.000 0.565 327 N N 4.532 122.765 118.700 -0.779 0.000 2.501 327 N HA 0.019 4.756 4.740 -0.004 0.000 0.245 327 N C 0.335 175.570 175.510 -0.459 0.000 0.974 327 N CA -0.021 52.753 53.050 -0.460 0.000 0.941 327 N CB 0.584 38.848 38.487 -0.373 0.000 1.122 327 N HN 0.378 nan 8.380 nan 0.000 0.507 328 D N 1.753 122.159 120.400 0.010 0.000 2.312 328 D HA -0.131 4.507 4.640 -0.004 0.000 0.211 328 D C 0.795 177.154 176.300 0.098 0.000 0.964 328 D CA 0.741 54.873 54.000 0.219 0.000 0.877 328 D CB 0.451 41.402 40.800 0.252 0.000 0.924 328 D HN 0.663 nan 8.370 nan 0.000 0.515 329 D N 0.331 120.739 120.400 0.014 0.000 2.123 329 D HA -0.054 4.583 4.640 -0.004 0.000 0.200 329 D C 2.257 178.553 176.300 -0.007 0.000 0.976 329 D CA 0.576 54.581 54.000 0.008 0.000 0.831 329 D CB 0.052 40.848 40.800 -0.008 0.000 0.974 329 D HN 0.083 nan 8.370 nan 0.000 0.469 330 L N -0.895 120.289 121.223 -0.064 0.000 2.093 330 L HA 0.071 4.409 4.340 -0.004 0.000 0.208 330 L C 1.144 178.009 176.870 -0.008 0.000 1.085 330 L CA 0.520 55.323 54.840 -0.062 0.000 0.755 330 L CB -0.115 41.862 42.059 -0.137 0.000 0.904 330 L HN 0.237 nan 8.230 nan 0.000 0.435 331 M N -1.494 118.118 119.600 0.020 0.000 2.426 331 M HA 0.342 4.820 4.480 -0.004 0.000 0.289 331 M C -1.469 175.068 176.300 0.395 0.000 1.168 331 M CA -0.168 55.245 55.300 0.189 0.000 0.933 331 M CB 2.480 35.227 32.600 0.244 0.000 1.750 331 M HN -0.210 nan 8.290 nan 0.000 0.494 332 T N 1.287 116.023 114.554 0.303 0.000 2.893 332 T HA 0.365 4.713 4.350 -0.004 0.000 0.337 332 T C -1.842 172.937 174.700 0.132 0.000 1.587 332 T CA -0.387 61.874 62.100 0.269 0.000 1.066 332 T CB 1.893 70.898 68.868 0.227 0.000 1.414 332 T HN 0.735 nan 8.240 nan 0.000 0.488 333 S N 2.063 117.801 115.700 0.065 0.000 2.489 333 S HA 0.603 5.071 4.470 -0.004 0.000 0.277 333 S C -0.275 174.340 174.600 0.025 0.000 1.230 333 S CA -0.511 57.703 58.200 0.024 0.000 1.053 333 S CB 0.221 63.406 63.200 -0.025 0.000 0.955 333 S HN 0.566 nan 8.310 nan 0.000 0.488 334 V N 6.743 126.672 119.914 0.025 0.000 2.406 334 V HA 0.280 4.398 4.120 -0.004 0.000 0.272 334 V C 0.666 176.767 176.094 0.011 0.000 1.043 334 V CA -0.651 61.663 62.300 0.023 0.000 0.915 334 V CB 1.082 32.920 31.823 0.026 0.000 0.988 334 V HN 0.774 nan 8.190 nan 0.000 0.466 335 V N 0.000 119.919 119.914 0.009 0.000 2.409 335 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 335 V CA 0.000 62.302 62.300 0.003 0.000 1.235 335 V CB 0.000 31.825 31.823 0.004 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556