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 1ia8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRP 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 0.000 177.514 177.584 -0.116 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 3 V N 3.233 123.074 119.914 -0.121 0.000 2.439 3 V HA 0.208 4.167 4.120 -0.268 0.000 0.271 3 V C -1.020 174.930 176.094 -0.239 0.000 1.040 3 V CA -0.240 61.962 62.300 -0.163 0.000 1.002 3 V CB 0.319 32.067 31.823 -0.125 0.000 1.000 3 V HN 0.476 nan 8.190 nan 0.000 0.477 4 P HA -0.195 nan 4.420 nan 0.000 0.207 4 P C 0.692 177.679 177.300 -0.522 0.000 0.954 4 P CA 1.716 64.428 63.100 -0.647 0.000 0.990 4 P CB -0.045 30.893 31.700 -1.270 0.000 0.721 5 F N -1.825 118.080 119.950 -0.075 0.000 2.843 5 F HA 0.138 4.500 4.527 -0.275 0.000 0.290 5 F C 1.307 177.017 175.800 -0.151 0.000 1.221 5 F CA -0.354 57.589 58.000 -0.095 0.000 1.413 5 F CB -1.113 37.834 39.000 -0.089 0.000 1.019 5 F HN -0.251 nan 8.300 nan 0.000 0.512 6 V N -0.508 119.363 119.914 -0.072 0.000 3.217 6 V HA -0.081 3.879 4.120 -0.268 0.000 0.264 6 V C 1.724 177.668 176.094 -0.249 0.000 1.135 6 V CA 1.105 63.305 62.300 -0.167 0.000 1.142 6 V CB -0.370 31.367 31.823 -0.145 0.000 0.754 6 V HN 0.370 nan 8.190 nan 0.000 0.484 7 E N -0.144 119.990 120.200 -0.110 0.000 2.479 7 E HA 0.094 4.283 4.350 -0.268 0.000 0.193 7 E C -0.089 176.557 176.600 0.076 0.000 1.049 7 E CA 0.053 56.456 56.400 0.004 0.000 0.870 7 E CB 0.123 29.859 29.700 0.059 0.000 0.944 7 E HN 0.592 nan 8.360 nan 0.000 0.492 8 D N 0.038 120.399 120.400 -0.064 0.000 2.225 8 D HA 0.132 4.612 4.640 -0.268 0.000 0.248 8 D C -0.258 175.975 176.300 -0.113 0.000 1.096 8 D CA 0.049 54.054 54.000 0.008 0.000 0.863 8 D CB 1.133 41.934 40.800 0.001 0.000 1.156 8 D HN -0.010 nan 8.370 nan 0.000 0.450 9 W N 1.467 122.781 121.300 0.023 0.000 2.785 9 W HA 0.167 4.658 4.660 -0.281 0.000 0.333 9 W C -0.672 175.834 176.519 -0.021 0.000 1.062 9 W CA -0.568 56.787 57.345 0.017 0.000 1.233 9 W CB 2.124 31.627 29.460 0.071 0.000 1.413 9 W HN 0.172 nan 8.180 nan 0.000 0.489 10 D N 3.107 123.602 120.400 0.158 0.000 2.198 10 D HA 0.284 4.764 4.640 -0.268 0.000 0.245 10 D C -0.374 175.974 176.300 0.079 0.000 1.079 10 D CA -0.489 53.557 54.000 0.076 0.000 0.854 10 D CB 2.107 42.916 40.800 0.015 0.000 1.148 10 D HN -0.032 nan 8.370 nan 0.000 0.456 11 L N 3.117 124.365 121.223 0.042 0.000 2.334 11 L HA 0.102 4.282 4.340 -0.268 0.000 0.286 11 L C 1.416 178.288 176.870 0.004 0.000 1.108 11 L CA -0.115 54.734 54.840 0.015 0.000 0.875 11 L CB 0.911 42.975 42.059 0.008 0.000 1.246 11 L HN 0.252 nan 8.230 nan 0.000 0.439 12 V N 2.149 122.059 119.914 -0.007 0.000 2.488 12 V HA -0.035 3.924 4.120 -0.268 0.000 0.246 12 V C 0.740 176.827 176.094 -0.012 0.000 1.046 12 V CA 1.091 63.384 62.300 -0.013 0.000 1.053 12 V CB -0.637 31.171 31.823 -0.025 0.000 0.679 12 V HN 0.959 nan 8.190 nan 0.000 0.458 13 Q N -1.700 118.090 119.800 -0.017 0.000 2.578 13 Q HA 0.369 4.548 4.340 -0.268 0.000 0.284 13 Q C -0.768 175.232 176.000 -0.000 0.000 0.960 13 Q CA -0.572 55.228 55.803 -0.005 0.000 0.809 13 Q CB 1.673 30.412 28.738 0.001 0.000 1.462 13 Q HN 0.033 nan 8.270 nan 0.000 0.392 14 T N 1.590 116.149 114.554 0.009 0.000 2.780 14 T HA 0.275 4.464 4.350 -0.268 0.000 0.294 14 T C 0.568 175.283 174.700 0.026 0.000 0.949 14 T CA -0.545 61.563 62.100 0.013 0.000 1.074 14 T CB 0.273 69.146 68.868 0.009 0.000 0.910 14 T HN 0.540 nan 8.240 nan 0.000 0.501 15 L N 4.409 125.655 121.223 0.038 0.000 2.249 15 L HA 0.409 4.588 4.340 -0.268 0.000 0.207 15 L C 1.425 178.314 176.870 0.032 0.000 1.090 15 L CA 0.805 55.681 54.840 0.060 0.000 0.802 15 L CB -1.244 40.876 42.059 0.102 0.000 0.947 15 L HN 0.907 nan 8.230 nan 0.000 0.453 16 G N -0.004 108.805 108.800 0.014 0.000 2.503 16 G HA2 0.260 4.060 3.960 -0.268 0.000 0.305 16 G HA3 0.260 4.060 3.960 -0.268 0.000 0.305 16 G C -1.160 173.725 174.900 -0.025 0.000 1.575 16 G CA -0.654 44.438 45.100 -0.013 0.000 0.890 16 G HN 0.027 nan 8.290 nan 0.000 0.612 17 E N 1.217 121.389 120.200 -0.047 0.000 2.028 17 E HA 0.465 4.654 4.350 -0.268 0.000 0.266 17 E C 0.946 177.474 176.600 -0.120 0.000 0.962 17 E CA -0.533 55.831 56.400 -0.061 0.000 0.784 17 E CB 1.717 31.388 29.700 -0.048 0.000 1.114 17 E HN 0.632 nan 8.360 nan 0.000 0.414 18 G N 1.325 110.024 108.800 -0.169 0.000 2.651 18 G HA2 0.206 4.005 3.960 -0.268 0.000 0.260 18 G HA3 0.206 4.005 3.960 -0.268 0.000 0.260 18 G C 0.825 175.483 174.900 -0.403 0.000 1.216 18 G CA -0.135 44.742 45.100 -0.371 0.000 0.913 18 G HN 0.550 nan 8.290 nan 0.000 0.535 19 A N -0.677 121.798 122.820 -0.575 0.000 2.239 19 A HA 0.212 4.371 4.320 -0.268 0.000 0.209 19 A C 0.508 177.958 177.584 -0.223 0.000 1.171 19 A CA 0.876 52.710 52.037 -0.339 0.000 0.768 19 A CB -0.494 18.350 19.000 -0.261 0.000 0.790 19 A HN 1.007 nan 8.150 nan 0.000 0.478 20 Y N -3.635 116.650 120.300 -0.025 0.000 2.624 20 Y HA 0.551 4.941 4.550 -0.268 0.000 0.302 20 Y C 0.431 176.315 175.900 -0.027 0.000 0.939 20 Y CA -1.411 56.674 58.100 -0.025 0.000 1.116 20 Y CB -0.516 37.928 38.460 -0.027 0.000 1.173 20 Y HN 0.575 nan 8.280 nan 0.000 0.631 21 G N 0.752 109.610 108.800 0.096 0.000 2.297 21 G HA2 0.253 4.053 3.960 -0.268 0.000 0.209 21 G HA3 0.253 4.053 3.960 -0.268 0.000 0.209 21 G C -1.235 173.680 174.900 0.026 0.000 1.267 21 G CA -0.272 44.872 45.100 0.073 0.000 1.127 21 G HN 0.836 nan 8.290 nan 0.000 0.498 22 E N -2.269 117.953 120.200 0.036 0.000 2.423 22 E HA 0.636 4.825 4.350 -0.268 0.000 0.280 22 E C -1.613 175.007 176.600 0.034 0.000 1.030 22 E CA -1.145 55.266 56.400 0.019 0.000 0.812 22 E CB 2.094 31.799 29.700 0.009 0.000 1.313 22 E HN 0.925 nan 8.360 nan 0.000 0.456 23 V N 1.604 121.535 119.914 0.029 0.000 2.487 23 V HA 0.363 4.322 4.120 -0.268 0.000 0.298 23 V C -0.592 175.515 176.094 0.022 0.000 1.028 23 V CA -0.787 61.534 62.300 0.034 0.000 0.860 23 V CB 1.379 33.233 31.823 0.053 0.000 0.991 23 V HN 0.561 nan 8.190 nan 0.000 0.427 24 Q N 3.395 123.196 119.800 0.002 0.000 2.345 24 Q HA 0.490 4.670 4.340 -0.268 0.000 0.268 24 Q C -0.930 175.043 176.000 -0.046 0.000 1.054 24 Q CA -0.802 54.992 55.803 -0.015 0.000 0.835 24 Q CB 3.023 31.751 28.738 -0.016 0.000 1.339 24 Q HN 0.580 nan 8.270 nan 0.000 0.447 25 L N 2.011 123.197 121.223 -0.061 0.000 2.278 25 L HA 0.521 4.701 4.340 -0.268 0.000 0.287 25 L C -0.935 175.871 176.870 -0.107 0.000 1.072 25 L CA 0.090 54.842 54.840 -0.147 0.000 0.819 25 L CB 0.339 42.267 42.059 -0.219 0.000 1.176 25 L HN 0.662 nan 8.230 nan 0.000 0.435 26 A N 5.876 128.642 122.820 -0.090 0.000 2.304 26 A HA 0.681 4.840 4.320 -0.268 0.000 0.323 26 A C -0.827 176.909 177.584 0.255 0.000 1.195 26 A CA -0.522 51.553 52.037 0.064 0.000 0.826 26 A CB 1.397 20.354 19.000 -0.072 0.000 1.184 26 A HN 0.526 nan 8.150 nan 0.000 0.496 27 V N 3.720 123.802 119.914 0.279 0.000 2.448 27 V HA 0.257 4.216 4.120 -0.268 0.000 0.295 27 V C 0.318 176.408 176.094 -0.007 0.000 1.025 27 V CA -1.067 61.329 62.300 0.159 0.000 0.859 27 V CB 1.647 33.483 31.823 0.022 0.000 0.988 27 V HN 0.970 nan 8.190 nan 0.000 0.431 28 N N 3.673 122.193 118.700 -0.300 0.000 2.483 28 N HA 0.052 4.632 4.740 -0.268 0.000 0.264 28 N C 1.303 176.568 175.510 -0.410 0.000 1.197 28 N CA -0.025 52.525 53.050 -0.834 0.000 0.927 28 N CB 0.955 38.931 38.487 -0.852 0.000 1.065 28 N HN 0.727 nan 8.380 nan 0.000 0.461 29 R N 3.047 123.320 120.500 -0.378 0.000 2.127 29 R HA -0.105 4.074 4.340 -0.268 0.000 0.238 29 R C 1.052 177.262 176.300 -0.150 0.000 1.134 29 R CA 1.560 57.538 56.100 -0.203 0.000 0.975 29 R CB 0.175 30.377 30.300 -0.162 0.000 0.865 29 R HN 0.502 nan 8.270 nan 0.000 0.447 30 V N -0.577 119.234 119.914 -0.173 0.000 2.521 30 V HA -0.096 3.863 4.120 -0.268 0.000 0.239 30 V C 2.288 178.317 176.094 -0.108 0.000 1.053 30 V CA 1.780 64.020 62.300 -0.100 0.000 1.073 30 V CB 0.274 32.051 31.823 -0.077 0.000 0.746 30 V HN 0.614 nan 8.190 nan 0.000 0.476 31 T N -2.833 111.628 114.554 -0.154 0.000 3.054 31 T HA 0.004 4.194 4.350 -0.268 0.000 0.259 31 T C 0.881 175.531 174.700 -0.084 0.000 1.092 31 T CA 0.911 62.946 62.100 -0.108 0.000 1.121 31 T CB -0.103 68.698 68.868 -0.111 0.000 0.912 31 T HN 0.584 nan 8.240 nan 0.000 0.489 32 E N 0.492 120.624 120.200 -0.113 0.000 3.413 32 E HA -0.190 3.999 4.350 -0.268 0.000 0.300 32 E C 0.011 176.600 176.600 -0.019 0.000 0.891 32 E CA 0.655 57.015 56.400 -0.067 0.000 1.050 32 E CB -1.636 28.041 29.700 -0.038 0.000 1.534 32 E HN 0.885 nan 8.360 nan 0.000 0.436 33 E N 0.690 120.881 120.200 -0.015 0.000 2.414 33 E HA 0.299 4.489 4.350 -0.268 0.000 0.263 33 E C -0.381 176.311 176.600 0.153 0.000 1.000 33 E CA 0.502 56.944 56.400 0.070 0.000 0.914 33 E CB 0.615 30.365 29.700 0.083 0.000 0.948 33 E HN 0.260 nan 8.360 nan 0.000 0.444 34 A N 4.134 127.043 122.820 0.148 0.000 2.304 34 A HA 0.564 4.723 4.320 -0.268 0.000 0.323 34 A C -0.587 177.101 177.584 0.173 0.000 1.195 34 A CA -0.474 51.626 52.037 0.104 0.000 0.826 34 A CB 1.027 20.007 19.000 -0.034 0.000 1.184 34 A HN 0.564 nan 8.150 nan 0.000 0.496 35 V N -1.278 118.711 119.914 0.126 0.000 3.159 35 V HA 0.958 4.918 4.120 -0.268 0.000 0.308 35 V C -0.084 176.045 176.094 0.059 0.000 1.190 35 V CA -0.567 61.845 62.300 0.186 0.000 1.037 35 V CB 1.355 33.261 31.823 0.138 0.000 1.060 35 V HN 1.745 nan 8.190 nan 0.000 0.437 36 A N 1.487 124.396 122.820 0.148 0.000 2.292 36 A HA 0.838 4.998 4.320 -0.268 0.000 0.319 36 A C -0.559 176.982 177.584 -0.072 0.000 1.206 36 A CA -0.634 51.445 52.037 0.070 0.000 0.835 36 A CB 1.234 20.348 19.000 0.189 0.000 1.164 36 A HN 1.425 nan 8.150 nan 0.000 0.505 37 V N 3.405 123.219 119.914 -0.167 0.000 2.378 37 V HA 0.299 4.258 4.120 -0.268 0.000 0.288 37 V C 0.202 176.244 176.094 -0.087 0.000 1.016 37 V CA -0.610 61.515 62.300 -0.292 0.000 0.840 37 V CB 1.373 32.895 31.823 -0.502 0.000 0.994 37 V HN 0.908 nan 8.190 nan 0.000 0.431 38 K N 5.756 126.145 120.400 -0.018 0.000 2.262 38 K HA 0.552 4.711 4.320 -0.268 0.000 0.282 38 K C -0.860 175.760 176.600 0.034 0.000 1.066 38 K CA -0.385 55.927 56.287 0.042 0.000 0.901 38 K CB 0.605 33.155 32.500 0.084 0.000 1.089 38 K HN 0.628 nan 8.250 nan 0.000 0.476 39 I N 5.895 126.478 120.570 0.022 0.000 2.330 39 I HA 0.193 4.203 4.170 -0.268 0.000 0.289 39 I C -0.480 175.608 176.117 -0.049 0.000 1.001 39 I CA -1.120 60.151 61.300 -0.050 0.000 1.193 39 I CB 1.521 39.520 38.000 -0.002 0.000 1.345 39 I HN 0.307 nan 8.210 nan 0.000 0.461 40 V N 1.942 121.796 119.914 -0.099 0.000 2.483 40 V HA 0.440 4.399 4.120 -0.268 0.000 0.297 40 V C -0.499 175.545 176.094 -0.083 0.000 1.027 40 V CA -0.682 61.588 62.300 -0.049 0.000 0.855 40 V CB 1.933 33.739 31.823 -0.028 0.000 0.995 40 V HN 0.658 nan 8.190 nan 0.000 0.424 41 D N 5.058 125.430 120.400 -0.047 0.000 2.374 41 D HA 0.284 4.763 4.640 -0.268 0.000 0.240 41 D C 1.138 177.420 176.300 -0.030 0.000 1.229 41 D CA -0.121 53.852 54.000 -0.045 0.000 0.895 41 D CB 1.389 42.175 40.800 -0.023 0.000 1.046 41 D HN 0.699 nan 8.370 nan 0.000 0.498 42 M N 2.934 122.511 119.600 -0.039 0.000 2.426 42 M HA -0.217 4.102 4.480 -0.268 0.000 0.261 42 M C 2.230 178.519 176.300 -0.017 0.000 1.068 42 M CA 1.580 56.863 55.300 -0.029 0.000 1.066 42 M CB -0.110 32.473 32.600 -0.028 0.000 1.399 42 M HN 0.337 nan 8.290 nan 0.000 0.449 43 K N 0.578 120.970 120.400 -0.013 0.000 2.356 43 K HA 0.230 4.390 4.320 -0.268 0.000 0.195 43 K C 1.362 177.961 176.600 -0.002 0.000 1.037 43 K CA 1.036 57.319 56.287 -0.006 0.000 1.014 43 K CB -0.889 31.609 32.500 -0.004 0.000 0.815 43 K HN 0.503 nan 8.250 nan 0.000 0.507 49 P HA -0.126 nan 4.420 nan 0.000 0.215 49 P C 1.363 178.634 177.300 -0.049 0.000 1.157 49 P CA 1.583 64.661 63.100 -0.038 0.000 0.868 49 P CB 0.229 31.914 31.700 -0.025 0.000 0.788 50 E N -0.442 119.729 120.200 -0.048 0.000 2.028 50 E HA -0.228 3.962 4.350 -0.268 0.000 0.190 50 E C 2.261 178.818 176.600 -0.072 0.000 0.984 50 E CA 1.423 57.790 56.400 -0.055 0.000 0.800 50 E CB -0.783 28.888 29.700 -0.047 0.000 0.758 50 E HN 0.081 nan 8.360 nan 0.000 0.448 51 N N 2.095 120.750 118.700 -0.076 0.000 2.037 51 N HA -0.217 4.362 4.740 -0.268 0.000 0.196 51 N C 2.026 177.466 175.510 -0.118 0.000 1.034 51 N CA 1.763 54.755 53.050 -0.097 0.000 0.861 51 N CB -0.845 37.577 38.487 -0.108 0.000 1.039 51 N HN 0.215 nan 8.380 nan 0.000 0.427 52 I N 0.019 120.519 120.570 -0.116 0.000 2.286 52 I HA -0.149 3.861 4.170 -0.268 0.000 0.248 52 I C 1.956 177.992 176.117 -0.134 0.000 1.115 52 I CA 1.777 63.002 61.300 -0.125 0.000 1.392 52 I CB -0.655 37.284 38.000 -0.102 0.000 1.065 52 I HN 0.202 nan 8.210 nan 0.000 0.418 53 K N 0.923 121.254 120.400 -0.116 0.000 2.097 53 K HA -0.199 3.960 4.320 -0.268 0.000 0.206 53 K C 2.089 178.610 176.600 -0.132 0.000 1.049 53 K CA 1.297 57.510 56.287 -0.123 0.000 0.933 53 K CB -0.305 32.144 32.500 -0.084 0.000 0.717 53 K HN 0.260 nan 8.250 nan 0.000 0.442 54 K N 0.504 120.835 120.400 -0.115 0.000 2.103 54 K HA -0.138 4.021 4.320 -0.268 0.000 0.204 54 K C 1.985 178.507 176.600 -0.130 0.000 1.052 54 K CA 1.383 57.605 56.287 -0.108 0.000 0.945 54 K CB 0.032 32.480 32.500 -0.086 0.000 0.722 54 K HN 0.174 nan 8.250 nan 0.000 0.443 55 E N 0.637 120.754 120.200 -0.138 0.000 2.110 55 E HA -0.184 4.006 4.350 -0.268 0.000 0.193 55 E C 1.900 178.349 176.600 -0.252 0.000 0.988 55 E CA 1.197 57.512 56.400 -0.142 0.000 0.804 55 E CB -0.010 29.614 29.700 -0.126 0.000 0.745 55 E HN 0.353 nan 8.360 nan 0.000 0.458 56 I N 0.461 120.854 120.570 -0.296 0.000 2.252 56 I HA -0.290 3.720 4.170 -0.268 0.000 0.245 56 I C 2.813 178.670 176.117 -0.434 0.000 1.102 56 I CA 0.601 61.620 61.300 -0.469 0.000 1.385 56 I CB -0.408 37.334 38.000 -0.430 0.000 1.064 56 I HN 0.392 nan 8.210 nan 0.000 0.414 57 C N 1.611 120.757 119.300 -0.257 0.000 2.413 57 C HA -0.195 4.105 4.460 -0.268 0.000 0.277 57 C C 2.772 177.645 174.990 -0.196 0.000 1.228 57 C CA 1.011 59.924 59.018 -0.175 0.000 1.731 57 C CB -0.876 26.795 27.740 -0.116 0.000 2.042 57 C HN 0.402 nan 8.230 nan 0.000 0.468 58 I N 1.112 121.561 120.570 -0.202 0.000 2.208 58 I HA -0.195 3.814 4.170 -0.268 0.000 0.245 58 I C 2.398 178.314 176.117 -0.335 0.000 1.097 58 I CA 1.674 62.851 61.300 -0.204 0.000 1.363 58 I CB -0.773 37.146 38.000 -0.135 0.000 1.051 58 I HN 0.506 nan 8.210 nan 0.000 0.413 59 N N 1.191 119.606 118.700 -0.475 0.000 2.149 59 N HA -0.184 4.395 4.740 -0.268 0.000 0.188 59 N C 1.643 176.894 175.510 -0.430 0.000 1.019 59 N CA 1.244 53.923 53.050 -0.619 0.000 0.857 59 N CB -0.102 37.764 38.487 -1.035 0.000 0.997 59 N HN 0.423 nan 8.380 nan 0.000 0.426 60 K N 0.239 120.423 120.400 -0.360 0.000 2.362 60 K HA 0.019 4.179 4.320 -0.268 0.000 0.200 60 K C 1.686 178.288 176.600 0.004 0.000 1.046 60 K CA 0.676 56.944 56.287 -0.032 0.000 0.952 60 K CB 0.030 32.542 32.500 0.020 0.000 0.753 60 K HN 0.247 nan 8.250 nan 0.000 0.466 61 M N 0.554 120.116 119.600 -0.064 0.000 2.510 61 M HA 0.072 4.391 4.480 -0.268 0.000 0.256 61 M C 0.138 176.459 176.300 0.035 0.000 1.132 61 M CA 0.381 55.670 55.300 -0.018 0.000 1.105 61 M CB 0.212 32.780 32.600 -0.053 0.000 1.375 61 M HN -0.037 nan 8.290 nan 0.000 0.477 62 L N 1.479 122.699 121.223 -0.005 0.000 2.319 62 L HA 0.284 4.464 4.340 -0.268 0.000 0.280 62 L C -0.139 176.796 176.870 0.107 0.000 1.099 62 L CA -0.318 54.570 54.840 0.080 0.000 0.828 62 L CB 0.067 42.056 42.059 -0.118 0.000 1.150 62 L HN 0.119 nan 8.230 nan 0.000 0.442 63 N N 2.323 121.106 118.700 0.139 0.000 2.827 63 N HA 0.228 4.808 4.740 -0.268 0.000 0.240 63 N C -1.428 173.939 175.510 -0.238 0.000 1.352 63 N CA -0.353 52.697 53.050 -0.000 0.000 0.760 63 N CB 0.515 39.038 38.487 0.062 0.000 1.426 63 N HN 0.642 nan 8.380 nan 0.000 0.561 64 H N 1.426 120.246 119.070 -0.416 0.000 3.046 64 H HA 0.177 4.572 4.556 -0.269 0.000 0.363 64 H C 0.339 175.525 175.328 -0.237 0.000 1.203 64 H CA -0.369 55.352 56.048 -0.544 0.000 1.169 64 H CB 1.810 30.891 29.762 -1.136 0.000 1.851 64 H HN 0.463 nan 8.280 nan 0.000 0.546 65 E N 2.663 122.487 120.200 -0.627 0.000 2.333 65 E HA -0.152 4.038 4.350 -0.268 0.000 0.198 65 E C -0.262 176.313 176.600 -0.042 0.000 1.007 65 E CA 1.132 57.368 56.400 -0.274 0.000 0.845 65 E CB -0.120 29.408 29.700 -0.286 0.000 0.766 65 E HN 0.514 nan 8.360 nan 0.000 0.507 66 N N 0.063 118.885 118.700 0.203 0.000 2.328 66 N HA 0.187 4.766 4.740 -0.268 0.000 0.247 66 N C -1.297 174.341 175.510 0.214 0.000 1.165 66 N CA -0.153 53.038 53.050 0.235 0.000 0.873 66 N CB 1.513 40.163 38.487 0.271 0.000 1.125 66 N HN -0.118 nan 8.380 nan 0.000 0.513 67 V N 0.994 121.024 119.914 0.194 0.000 2.577 67 V HA 0.253 4.212 4.120 -0.268 0.000 0.303 67 V C 0.163 176.350 176.094 0.155 0.000 1.042 67 V CA -1.010 61.418 62.300 0.214 0.000 0.872 67 V CB 2.212 34.173 31.823 0.229 0.000 0.998 67 V HN -0.170 nan 8.190 nan 0.000 0.423 68 V N 4.613 124.646 119.914 0.197 0.000 2.539 68 V HA -0.019 3.940 4.120 -0.268 0.000 0.300 68 V C 0.676 176.811 176.094 0.068 0.000 1.019 68 V CA 0.253 62.633 62.300 0.133 0.000 1.160 68 V CB 0.259 32.191 31.823 0.181 0.000 0.901 68 V HN 0.798 nan 8.190 nan 0.000 0.481 69 K N 4.208 124.579 120.400 -0.047 0.000 2.382 69 K HA 0.272 4.431 4.320 -0.268 0.000 0.275 69 K C -0.569 175.872 176.600 -0.265 0.000 1.009 69 K CA 0.014 56.194 56.287 -0.179 0.000 0.970 69 K CB 0.345 32.651 32.500 -0.324 0.000 0.934 69 K HN 0.489 nan 8.250 nan 0.000 0.479 70 F N 3.993 123.756 119.950 -0.312 0.000 2.388 70 F HA 0.241 4.627 4.527 -0.235 0.000 0.358 70 F C -0.397 175.299 175.800 -0.174 0.000 1.122 70 F CA -0.612 57.264 58.000 -0.206 0.000 1.056 70 F CB 0.512 39.467 39.000 -0.075 0.000 1.155 70 F HN 0.578 nan 8.300 nan 0.000 0.461 71 Y N 3.860 123.908 120.300 -0.419 0.000 2.503 71 Y HA 0.509 4.890 4.550 -0.282 0.000 0.278 71 Y C 1.398 176.916 175.900 -0.637 0.000 1.111 71 Y CA 0.065 57.942 58.100 -0.372 0.000 1.270 71 Y CB -0.175 38.181 38.460 -0.173 0.000 1.063 71 Y HN 0.731 nan 8.280 nan 0.000 0.548 72 G N -0.813 107.331 108.800 -1.093 0.000 2.369 72 G HA2 0.314 4.113 3.960 -0.268 0.000 0.295 72 G HA3 0.314 4.113 3.960 -0.268 0.000 0.295 72 G C -1.831 172.898 174.900 -0.285 0.000 1.298 72 G CA -0.653 43.982 45.100 -0.774 0.000 0.940 72 G HN 0.438 nan 8.290 nan 0.000 0.536 73 H N -1.693 117.370 119.070 -0.012 0.000 2.980 73 H HA 0.883 5.324 4.556 -0.192 0.000 0.367 73 H C -0.583 174.848 175.328 0.172 0.000 1.206 73 H CA -1.145 55.042 56.048 0.232 0.000 1.126 73 H CB 1.591 31.570 29.762 0.361 0.000 1.838 73 H HN 0.599 nan 8.280 nan 0.000 0.552 74 R N 1.618 122.299 120.500 0.301 0.000 2.480 74 R HA 0.349 4.529 4.340 -0.268 0.000 0.306 74 R C 0.493 176.981 176.300 0.313 0.000 0.958 74 R CA -1.106 55.123 56.100 0.215 0.000 0.861 74 R CB 1.735 32.202 30.300 0.278 0.000 1.171 74 R HN 0.586 nan 8.270 nan 0.000 0.445 75 R N 1.646 122.268 120.500 0.203 0.000 2.177 75 R HA -0.169 4.011 4.340 -0.268 0.000 0.221 75 R C 0.193 176.606 176.300 0.189 0.000 1.110 75 R CA 1.173 57.385 56.100 0.188 0.000 0.875 75 R CB -0.522 29.853 30.300 0.125 0.000 0.810 75 R HN 0.800 nan 8.270 nan 0.000 0.437 76 E N -0.187 120.123 120.200 0.183 0.000 2.257 76 E HA -0.199 3.991 4.350 -0.268 0.000 0.217 76 E C 0.504 177.180 176.600 0.127 0.000 1.248 76 E CA 1.288 57.808 56.400 0.201 0.000 0.691 76 E CB -1.432 28.512 29.700 0.406 0.000 1.185 76 E HN 0.693 nan 8.360 nan 0.000 0.377 77 G N 1.110 109.963 108.800 0.089 0.000 2.675 77 G HA2 -0.490 3.309 3.960 -0.268 0.000 0.312 77 G HA3 -0.490 3.309 3.960 -0.268 0.000 0.312 77 G C 0.764 175.687 174.900 0.039 0.000 1.186 77 G CA 0.457 45.593 45.100 0.059 0.000 0.965 77 G HN 0.498 nan 8.290 nan 0.000 0.548 78 N N 0.488 119.200 118.700 0.020 0.000 2.220 78 N HA 0.302 4.882 4.740 -0.268 0.000 0.195 78 N C 0.208 175.693 175.510 -0.041 0.000 1.123 78 N CA 0.066 53.115 53.050 -0.003 0.000 0.874 78 N CB 0.582 39.068 38.487 -0.002 0.000 0.995 78 N HN 0.416 nan 8.380 nan 0.000 0.498 79 I N 1.891 122.418 120.570 -0.072 0.000 2.297 79 I HA 0.207 4.217 4.170 -0.268 0.000 0.291 79 I C 0.001 175.907 176.117 -0.351 0.000 1.033 79 I CA -0.463 60.703 61.300 -0.224 0.000 1.253 79 I CB 0.445 38.281 38.000 -0.274 0.000 1.396 79 I HN -0.004 nan 8.210 nan 0.000 0.476 80 Q N 5.631 125.266 119.800 -0.275 0.000 2.288 80 Q HA 0.277 4.456 4.340 -0.268 0.000 0.254 80 Q C -1.253 174.575 176.000 -0.287 0.000 0.932 80 Q CA -0.163 55.547 55.803 -0.155 0.000 0.902 80 Q CB 1.430 30.145 28.738 -0.038 0.000 1.203 80 Q HN 0.321 nan 8.270 nan 0.000 0.415 81 Y N 2.255 122.656 120.300 0.169 0.000 2.388 81 Y HA 0.343 4.727 4.550 -0.277 0.000 0.328 81 Y C -0.119 175.930 175.900 0.248 0.000 0.963 81 Y CA -0.404 57.778 58.100 0.136 0.000 1.240 81 Y CB 0.919 39.481 38.460 0.170 0.000 1.118 81 Y HN 0.331 nan 8.280 nan 0.000 0.484 82 L N 4.716 126.107 121.223 0.281 0.000 2.257 82 L HA 0.405 4.584 4.340 -0.268 0.000 0.290 82 L C -0.920 176.069 176.870 0.200 0.000 1.044 82 L CA -0.575 54.486 54.840 0.369 0.000 0.810 82 L CB 0.576 42.839 42.059 0.339 0.000 1.193 82 L HN 0.447 nan 8.230 nan 0.000 0.425 83 F N 4.709 124.677 119.950 0.031 0.000 2.390 83 F HA 0.447 4.939 4.527 -0.058 0.000 0.361 83 F C 0.222 176.059 175.800 0.061 0.000 1.124 83 F CA -0.178 57.810 58.000 -0.020 0.000 1.149 83 F CB 0.559 39.462 39.000 -0.161 0.000 1.160 83 F HN 0.235 nan 8.300 nan 0.000 0.501 84 L N 1.586 122.938 121.223 0.215 0.000 2.303 84 L HA 0.442 4.621 4.340 -0.268 0.000 0.266 84 L C 0.159 177.132 176.870 0.170 0.000 1.011 84 L CA -1.240 53.664 54.840 0.106 0.000 0.818 84 L CB 1.642 43.791 42.059 0.151 0.000 1.326 84 L HN 0.422 nan 8.230 nan 0.000 0.435 85 E N 0.857 121.041 120.200 -0.027 0.000 2.415 85 E HA -0.079 4.110 4.350 -0.268 0.000 0.263 85 E C -1.464 175.294 176.600 0.264 0.000 0.995 85 E CA -0.178 56.327 56.400 0.176 0.000 0.915 85 E CB 0.541 30.259 29.700 0.031 0.000 0.951 85 E HN 0.386 nan 8.360 nan 0.000 0.449 86 Y N 4.933 125.352 120.300 0.198 0.000 2.336 86 Y HA 0.250 4.639 4.550 -0.268 0.000 0.335 86 Y C -0.915 175.051 175.900 0.109 0.000 1.046 86 Y CA -1.276 56.904 58.100 0.134 0.000 1.198 86 Y CB 0.664 39.203 38.460 0.132 0.000 1.182 86 Y HN 0.475 nan 8.280 nan 0.000 0.502 87 C N 6.271 125.317 119.300 -0.424 0.000 2.242 87 C HA 0.180 4.480 4.460 -0.268 0.000 0.317 87 C C 1.468 176.051 174.990 -0.679 0.000 1.087 87 C CA -0.097 58.673 59.018 -0.413 0.000 1.535 87 C CB -1.100 26.552 27.740 -0.147 0.000 1.893 87 C HN 0.988 nan 8.230 nan 0.000 0.426 88 S N 1.239 116.415 115.700 -0.873 0.000 2.500 88 S HA -0.081 4.228 4.470 -0.268 0.000 0.239 88 S C 1.676 176.165 174.600 -0.185 0.000 0.989 88 S CA 1.304 59.161 58.200 -0.571 0.000 0.951 88 S CB -0.172 62.881 63.200 -0.245 0.000 0.759 88 S HN 0.890 nan 8.310 nan 0.000 0.523 89 G N 0.637 109.350 108.800 -0.145 0.000 2.813 89 G HA2 0.460 4.259 3.960 -0.268 0.000 0.209 89 G HA3 0.460 4.259 3.960 -0.268 0.000 0.209 89 G C 0.921 175.798 174.900 -0.038 0.000 1.150 89 G CA 0.116 45.185 45.100 -0.051 0.000 0.785 89 G HN 1.147 nan 8.290 nan 0.000 0.535 90 G N -0.021 108.742 108.800 -0.063 0.000 2.542 90 G HA2 -0.202 3.598 3.960 -0.268 0.000 0.235 90 G HA3 -0.202 3.598 3.960 -0.268 0.000 0.235 90 G C -0.355 174.526 174.900 -0.031 0.000 1.286 90 G CA -0.216 44.868 45.100 -0.027 0.000 0.904 90 G HN 0.491 nan 8.290 nan 0.000 0.577 91 E N -0.290 119.905 120.200 -0.008 0.000 2.283 91 E HA 0.464 4.653 4.350 -0.268 0.000 0.271 91 E C 1.304 177.885 176.600 -0.032 0.000 1.031 91 E CA -0.555 55.839 56.400 -0.011 0.000 0.868 91 E CB 1.792 31.510 29.700 0.030 0.000 1.094 91 E HN 0.528 nan 8.360 nan 0.000 0.401 92 L N 2.814 123.981 121.223 -0.094 0.000 2.131 92 L HA -0.118 4.061 4.340 -0.268 0.000 0.210 92 L C 1.726 178.542 176.870 -0.090 0.000 1.092 92 L CA 1.511 56.225 54.840 -0.210 0.000 0.759 92 L CB -0.459 41.422 42.059 -0.297 0.000 0.903 92 L HN 0.689 nan 8.230 nan 0.000 0.435 93 F N 0.673 120.545 119.950 -0.131 0.000 2.120 93 F HA -0.269 4.098 4.527 -0.267 0.000 0.300 93 F C 1.895 177.654 175.800 -0.069 0.000 1.095 93 F CA 2.049 59.998 58.000 -0.086 0.000 1.249 93 F CB -0.294 38.666 39.000 -0.067 0.000 0.995 93 F HN 0.223 nan 8.300 nan 0.000 0.480 94 D N -0.272 120.216 120.400 0.148 0.000 2.363 94 D HA -0.026 4.453 4.640 -0.268 0.000 0.226 94 D C 1.741 178.021 176.300 -0.033 0.000 1.020 94 D CA 0.394 54.435 54.000 0.068 0.000 0.892 94 D CB -0.142 40.724 40.800 0.109 0.000 0.900 94 D HN 0.304 nan 8.370 nan 0.000 0.531 95 R N -0.018 120.435 120.500 -0.077 0.000 2.362 95 R HA 0.262 4.442 4.340 -0.268 0.000 0.227 95 R C 0.455 176.706 176.300 -0.082 0.000 0.905 95 R CA -0.158 55.908 56.100 -0.056 0.000 1.067 95 R CB 0.810 31.078 30.300 -0.052 0.000 1.078 95 R HN 0.200 nan 8.270 nan 0.000 0.516 96 I N 2.276 122.742 120.570 -0.174 0.000 2.304 96 I HA 0.122 4.132 4.170 -0.268 0.000 0.291 96 I C -0.273 175.716 176.117 -0.214 0.000 1.018 96 I CA -0.628 60.548 61.300 -0.206 0.000 1.260 96 I CB 1.252 39.067 38.000 -0.309 0.000 1.390 96 I HN -0.295 nan 8.210 nan 0.000 0.475 97 E N 8.430 128.544 120.200 -0.143 0.000 2.223 97 E HA 0.247 4.437 4.350 -0.268 0.000 0.282 97 E C -2.360 174.154 176.600 -0.143 0.000 1.046 97 E CA -1.709 54.618 56.400 -0.123 0.000 0.857 97 E CB 0.320 29.973 29.700 -0.078 0.000 1.055 97 E HN 0.247 nan 8.360 nan 0.000 0.409 98 P HA -0.085 nan 4.420 nan 0.000 0.261 98 P C -0.549 176.681 177.300 -0.116 0.000 1.173 98 P CA 0.715 63.732 63.100 -0.137 0.000 0.760 98 P CB 0.353 31.992 31.700 -0.103 0.000 0.783 99 D N 0.814 121.135 120.400 -0.133 0.000 2.978 99 D HA -0.225 4.255 4.640 -0.268 0.000 0.205 99 D C 0.792 177.020 176.300 -0.119 0.000 1.093 99 D CA 1.744 55.669 54.000 -0.125 0.000 1.006 99 D CB -1.393 39.349 40.800 -0.096 0.000 1.116 99 D HN 0.580 nan 8.370 nan 0.000 0.419 100 I N -6.229 114.271 120.570 -0.117 0.000 4.228 100 I HA 0.518 4.527 4.170 -0.268 0.000 0.298 100 I C 1.545 177.599 176.117 -0.106 0.000 1.206 100 I CA 0.440 61.680 61.300 -0.100 0.000 1.322 100 I CB 0.573 38.529 38.000 -0.073 0.000 1.411 100 I HN 0.173 nan 8.210 nan 0.000 0.454 101 G N 3.421 112.152 108.800 -0.115 0.000 2.662 101 G HA2 -0.139 3.661 3.960 -0.268 0.000 0.236 101 G HA3 -0.139 3.661 3.960 -0.268 0.000 0.236 101 G C -0.222 174.639 174.900 -0.065 0.000 1.212 101 G CA 0.287 45.323 45.100 -0.108 0.000 0.968 101 G HN 0.845 nan 8.290 nan 0.000 0.576 102 M N -1.829 117.751 119.600 -0.032 0.000 2.773 102 M HA 0.683 5.003 4.480 -0.268 0.000 0.270 102 M C -3.255 173.055 176.300 0.016 0.000 1.238 102 M CA -1.698 53.607 55.300 0.008 0.000 0.832 102 M CB 1.409 34.046 32.600 0.061 0.000 1.672 102 M HN 0.348 nan 8.290 nan 0.000 0.480 103 P HA 0.071 nan 4.420 nan 0.000 0.264 103 P C -0.023 177.301 177.300 0.039 0.000 1.193 103 P CA 0.269 63.381 63.100 0.019 0.000 0.763 103 P CB 0.568 32.273 31.700 0.008 0.000 0.810 104 E N 4.606 124.839 120.200 0.054 0.000 2.097 104 E HA -0.214 3.975 4.350 -0.268 0.000 0.196 104 E C -0.808 175.869 176.600 0.129 0.000 1.000 104 E CA 1.686 58.160 56.400 0.123 0.000 0.804 104 E CB -0.970 28.824 29.700 0.157 0.000 0.740 104 E HN 0.436 nan 8.360 nan 0.000 0.454 105 P HA -0.112 nan 4.420 nan 0.000 0.217 105 P C 0.439 177.674 177.300 -0.108 0.000 1.150 105 P CA 1.476 64.549 63.100 -0.044 0.000 0.832 105 P CB 0.036 31.706 31.700 -0.051 0.000 0.787 106 D N -0.661 119.683 120.400 -0.092 0.000 2.117 106 D HA -0.112 4.367 4.640 -0.268 0.000 0.197 106 D C 2.051 178.266 176.300 -0.141 0.000 0.987 106 D CA 1.523 55.399 54.000 -0.208 0.000 0.829 106 D CB -0.966 39.785 40.800 -0.081 0.000 0.961 106 D HN 0.028 nan 8.370 nan 0.000 0.460 107 A N 0.515 123.390 122.820 0.092 0.000 1.933 107 A HA -0.240 3.919 4.320 -0.268 0.000 0.218 107 A C 2.104 179.828 177.584 0.233 0.000 1.175 107 A CA 1.646 53.829 52.037 0.243 0.000 0.628 107 A CB -0.654 18.466 19.000 0.201 0.000 0.814 107 A HN 0.231 nan 8.150 nan 0.000 0.444 108 Q N -0.592 119.262 119.800 0.090 0.000 2.084 108 Q HA -0.209 3.970 4.340 -0.268 0.000 0.202 108 Q C 2.388 178.042 176.000 -0.577 0.000 0.978 108 Q CA 1.654 57.271 55.803 -0.310 0.000 0.844 108 Q CB -0.163 28.154 28.738 -0.700 0.000 0.898 108 Q HN 0.694 nan 8.270 nan 0.000 0.426 109 R N -0.656 119.601 120.500 -0.404 0.000 2.073 109 R HA -0.148 4.031 4.340 -0.268 0.000 0.234 109 R C 2.041 178.267 176.300 -0.123 0.000 1.134 109 R CA 1.541 57.455 56.100 -0.309 0.000 0.952 109 R CB -0.235 29.858 30.300 -0.345 0.000 0.850 109 R HN 0.222 nan 8.270 nan 0.000 0.433 110 F N -0.176 119.777 119.950 0.004 0.000 2.171 110 F HA -0.133 4.233 4.527 -0.268 0.000 0.300 110 F C 2.050 177.911 175.800 0.102 0.000 1.090 110 F CA 0.873 58.907 58.000 0.056 0.000 1.293 110 F CB -0.794 38.246 39.000 0.067 0.000 1.013 110 F HN 0.034 nan 8.300 nan 0.000 0.486 111 F N 0.180 120.231 119.950 0.169 0.000 2.186 111 F HA -0.162 4.205 4.527 -0.267 0.000 0.299 111 F C 2.573 178.497 175.800 0.206 0.000 1.090 111 F CA 1.666 59.769 58.000 0.172 0.000 1.307 111 F CB -0.760 38.367 39.000 0.213 0.000 1.019 111 F HN 0.068 nan 8.300 nan 0.000 0.489 112 H N -0.822 118.284 119.070 0.060 0.000 2.321 112 H HA -0.176 4.219 4.556 -0.268 0.000 0.300 112 H C 2.169 177.501 175.328 0.007 0.000 1.087 112 H CA 1.479 57.498 56.048 -0.049 0.000 1.319 112 H CB -0.113 29.553 29.762 -0.160 0.000 1.379 112 H HN 0.375 nan 8.280 nan 0.000 0.501 113 Q N 0.119 120.023 119.800 0.174 0.000 2.167 113 Q HA -0.118 4.061 4.340 -0.268 0.000 0.202 113 Q C 2.280 178.328 176.000 0.080 0.000 0.970 113 Q CA 0.796 56.681 55.803 0.137 0.000 0.855 113 Q CB 0.014 28.850 28.738 0.164 0.000 0.911 113 Q HN 0.302 nan 8.270 nan 0.000 0.438 114 L N 0.229 121.466 121.223 0.024 0.000 2.017 114 L HA -0.165 4.015 4.340 -0.268 0.000 0.208 114 L C 2.057 178.849 176.870 -0.131 0.000 1.073 114 L CA 1.716 56.517 54.840 -0.066 0.000 0.745 114 L CB -0.374 41.618 42.059 -0.111 0.000 0.894 114 L HN 0.206 nan 8.230 nan 0.000 0.432 115 M N -0.453 119.029 119.600 -0.197 0.000 2.117 115 M HA -0.145 4.174 4.480 -0.268 0.000 0.262 115 M C 2.425 178.696 176.300 -0.048 0.000 1.065 115 M CA 1.780 56.990 55.300 -0.151 0.000 1.114 115 M CB -1.699 30.855 32.600 -0.078 0.000 1.361 115 M HN 0.461 nan 8.290 nan 0.000 0.408 116 A N 0.181 123.016 122.820 0.025 0.000 1.908 116 A HA -0.043 4.117 4.320 -0.268 0.000 0.218 116 A C 2.442 179.981 177.584 -0.076 0.000 1.181 116 A CA 2.072 54.145 52.037 0.059 0.000 0.627 116 A CB -1.424 17.680 19.000 0.172 0.000 0.818 116 A HN 0.518 nan 8.150 nan 0.000 0.445 117 G N -0.791 107.972 108.800 -0.062 0.000 2.402 117 G HA2 -0.063 3.737 3.960 -0.268 0.000 0.216 117 G HA3 -0.063 3.737 3.960 -0.268 0.000 0.216 117 G C 1.487 176.331 174.900 -0.094 0.000 1.162 117 G CA 1.184 46.208 45.100 -0.127 0.000 0.777 117 G HN 0.322 nan 8.290 nan 0.000 0.539 118 V N 0.477 120.313 119.914 -0.129 0.000 2.427 118 V HA -0.131 3.828 4.120 -0.268 0.000 0.248 118 V C 2.992 178.906 176.094 -0.301 0.000 1.051 118 V CA 1.186 63.333 62.300 -0.256 0.000 1.048 118 V CB -0.198 31.439 31.823 -0.310 0.000 0.666 118 V HN 0.226 nan 8.190 nan 0.000 0.456 119 V N -0.611 119.215 119.914 -0.146 0.000 2.332 119 V HA -0.309 3.651 4.120 -0.268 0.000 0.248 119 V C 2.215 178.309 176.094 -0.000 0.000 1.055 119 V CA 2.561 64.837 62.300 -0.040 0.000 1.038 119 V CB -0.739 31.091 31.823 0.011 0.000 0.651 119 V HN 0.699 nan 8.190 nan 0.000 0.450 120 Y N 0.497 120.696 120.300 -0.169 0.000 2.114 120 Y HA -0.220 4.168 4.550 -0.269 0.000 0.284 120 Y C 2.210 178.092 175.900 -0.030 0.000 1.143 120 Y CA 1.743 59.748 58.100 -0.158 0.000 1.135 120 Y CB -0.380 37.783 38.460 -0.494 0.000 0.980 120 Y HN 0.143 nan 8.280 nan 0.000 0.499 121 L N -0.568 120.587 121.223 -0.115 0.000 2.012 121 L HA -0.314 3.866 4.340 -0.268 0.000 0.210 121 L C 2.511 179.453 176.870 0.119 0.000 1.073 121 L CA 2.067 56.885 54.840 -0.036 0.000 0.748 121 L CB -0.980 41.195 42.059 0.193 0.000 0.891 121 L HN 0.391 nan 8.230 nan 0.000 0.431 122 H N -0.921 118.211 119.070 0.104 0.000 2.421 122 H HA -0.116 4.279 4.556 -0.268 0.000 0.298 122 H C 2.269 177.662 175.328 0.109 0.000 1.087 122 H CA 0.480 56.684 56.048 0.259 0.000 1.330 122 H CB -0.071 29.827 29.762 0.227 0.000 1.388 122 H HN 0.433 nan 8.280 nan 0.000 0.526 123 G N 0.742 109.597 108.800 0.091 0.000 2.448 123 G HA2 -0.208 3.591 3.960 -0.268 0.000 0.219 123 G HA3 -0.208 3.591 3.960 -0.268 0.000 0.219 123 G C 1.425 176.253 174.900 -0.120 0.000 1.127 123 G CA 0.461 45.550 45.100 -0.018 0.000 0.766 123 G HN 0.311 nan 8.290 nan 0.000 0.552 124 I N 0.442 120.885 120.570 -0.212 0.000 3.875 124 I HA 0.360 4.370 4.170 -0.268 0.000 0.329 124 I C 1.672 177.666 176.117 -0.205 0.000 1.295 124 I CA 0.494 61.657 61.300 -0.228 0.000 1.129 124 I CB -0.040 37.763 38.000 -0.327 0.000 1.008 124 I HN 0.238 nan 8.210 nan 0.000 0.413 125 G N 1.660 110.307 108.800 -0.254 0.000 2.136 125 G HA2 -0.258 3.542 3.960 -0.268 0.000 0.242 125 G HA3 -0.258 3.542 3.960 -0.268 0.000 0.242 125 G C 0.397 175.052 174.900 -0.408 0.000 0.989 125 G CA 0.411 45.142 45.100 -0.616 0.000 0.682 125 G HN 0.682 nan 8.290 nan 0.000 0.522 126 I N -1.597 119.024 120.570 0.085 0.000 2.493 126 I HA 0.876 4.886 4.170 -0.268 0.000 0.298 126 I C -0.221 176.260 176.117 0.606 0.000 0.998 126 I CA -0.675 60.809 61.300 0.307 0.000 1.137 126 I CB 2.527 40.635 38.000 0.181 0.000 1.310 126 I HN 0.079 nan 8.210 nan 0.000 0.445 127 T N 3.227 118.103 114.554 0.537 0.000 2.829 127 T HA 0.266 4.456 4.350 -0.268 0.000 0.280 127 T C 0.571 175.463 174.700 0.319 0.000 0.999 127 T CA -0.332 62.011 62.100 0.404 0.000 0.983 127 T CB 0.883 69.852 68.868 0.167 0.000 0.968 127 T HN 0.812 nan 8.240 nan 0.000 0.446 128 H N 4.634 123.821 119.070 0.196 0.000 2.372 128 H HA 0.097 4.492 4.556 -0.268 0.000 0.301 128 H C 1.229 176.565 175.328 0.013 0.000 1.065 128 H CA 1.761 57.840 56.048 0.050 0.000 1.364 128 H CB 0.194 29.914 29.762 -0.070 0.000 1.406 128 H HN 0.830 nan 8.280 nan 0.000 0.521 129 R N -0.427 120.197 120.500 0.206 0.000 3.977 129 R HA -0.183 3.996 4.340 -0.268 0.000 0.428 129 R C -0.526 175.860 176.300 0.143 0.000 1.079 129 R CA 1.192 57.374 56.100 0.137 0.000 1.269 129 R CB -1.628 28.715 30.300 0.071 0.000 1.856 129 R HN 0.334 nan 8.270 nan 0.000 0.551 130 D N 0.224 120.809 120.400 0.308 0.000 3.216 130 D HA 0.271 4.751 4.640 -0.268 0.000 0.348 130 D C -0.397 175.972 176.300 0.116 0.000 1.407 130 D CA -0.265 53.846 54.000 0.185 0.000 0.744 130 D CB 0.269 41.123 40.800 0.089 0.000 1.264 130 D HN 0.149 nan 8.370 nan 0.000 0.543 131 I N 2.135 122.700 120.570 -0.009 0.000 2.533 131 I HA 0.147 4.156 4.170 -0.268 0.000 0.284 131 I C 0.508 176.439 176.117 -0.311 0.000 1.109 131 I CA 0.554 61.699 61.300 -0.258 0.000 1.412 131 I CB 0.300 38.189 38.000 -0.184 0.000 1.396 131 I HN 0.064 nan 8.210 nan 0.000 0.543 132 K N 5.000 125.156 120.400 -0.406 0.000 2.642 132 K HA 0.395 4.554 4.320 -0.268 0.000 0.290 132 K C -2.895 173.519 176.600 -0.310 0.000 1.006 132 K CA -1.445 54.449 56.287 -0.654 0.000 0.869 132 K CB 1.057 32.850 32.500 -1.178 0.000 1.499 132 K HN -0.077 nan 8.250 nan 0.000 0.403 133 P HA -0.190 nan 4.420 nan 0.000 0.217 133 P C 0.266 177.567 177.300 0.001 0.000 1.148 133 P CA 1.457 64.552 63.100 -0.008 0.000 0.828 133 P CB 0.145 31.936 31.700 0.152 0.000 0.783 134 E N -1.246 118.923 120.200 -0.051 0.000 2.268 134 E HA -0.084 4.105 4.350 -0.268 0.000 0.195 134 E C 1.078 177.619 176.600 -0.098 0.000 0.995 134 E CA 0.766 57.100 56.400 -0.110 0.000 0.836 134 E CB -0.581 28.993 29.700 -0.210 0.000 0.763 134 E HN 0.237 nan 8.360 nan 0.000 0.491 135 N N -0.000 118.627 118.700 -0.121 0.000 2.251 135 N HA 0.140 4.719 4.740 -0.268 0.000 0.217 135 N C -0.806 174.627 175.510 -0.129 0.000 1.124 135 N CA 0.158 53.145 53.050 -0.106 0.000 0.843 135 N CB 0.634 39.058 38.487 -0.104 0.000 1.024 135 N HN 0.101 nan 8.380 nan 0.000 0.501 136 L N 1.509 122.662 121.223 -0.116 0.000 2.353 136 L HA 0.461 4.641 4.340 -0.268 0.000 0.270 136 L C -0.285 176.529 176.870 -0.093 0.000 1.003 136 L CA -0.378 54.394 54.840 -0.113 0.000 0.862 136 L CB 1.413 43.390 42.059 -0.136 0.000 1.221 136 L HN -0.230 nan 8.230 nan 0.000 0.430 137 L N 3.525 124.713 121.223 -0.058 0.000 2.387 137 L HA 0.579 4.759 4.340 -0.268 0.000 0.266 137 L C -0.543 176.297 176.870 -0.050 0.000 1.059 137 L CA -0.971 53.838 54.840 -0.051 0.000 0.801 137 L CB 1.401 43.445 42.059 -0.024 0.000 1.223 137 L HN 0.316 nan 8.230 nan 0.000 0.456 138 L N 0.924 122.116 121.223 -0.053 0.000 2.386 138 L HA 0.385 4.564 4.340 -0.268 0.000 0.271 138 L C -0.416 176.430 176.870 -0.039 0.000 0.993 138 L CA -0.619 54.210 54.840 -0.019 0.000 0.819 138 L CB 1.492 43.548 42.059 -0.004 0.000 1.294 138 L HN 0.619 nan 8.230 nan 0.000 0.414 139 D N 1.985 122.379 120.400 -0.011 0.000 2.469 139 D HA 0.052 4.531 4.640 -0.268 0.000 0.278 139 D C 0.971 177.257 176.300 -0.024 0.000 1.231 139 D CA -0.256 53.719 54.000 -0.041 0.000 1.075 139 D CB 0.630 41.428 40.800 -0.003 0.000 1.121 139 D HN 0.529 nan 8.370 nan 0.000 0.571 140 E N 0.154 120.344 120.200 -0.018 0.000 2.204 140 E HA -0.230 3.960 4.350 -0.268 0.000 0.195 140 E C 1.192 177.806 176.600 0.024 0.000 0.990 140 E CA 1.003 57.406 56.400 0.006 0.000 0.821 140 E CB -0.439 29.275 29.700 0.023 0.000 0.750 140 E HN 0.512 nan 8.360 nan 0.000 0.477 141 R N 0.776 121.293 120.500 0.029 0.000 2.466 141 R HA 0.067 4.247 4.340 -0.268 0.000 0.279 141 R C -0.409 175.922 176.300 0.050 0.000 0.976 141 R CA 0.189 56.308 56.100 0.032 0.000 1.081 141 R CB 0.180 30.494 30.300 0.023 0.000 1.215 141 R HN -0.039 nan 8.270 nan 0.000 0.546 142 D N 0.590 121.037 120.400 0.077 0.000 2.870 142 D HA -0.170 4.310 4.640 -0.268 0.000 0.228 142 D C -0.978 175.448 176.300 0.211 0.000 1.147 142 D CA 1.027 55.124 54.000 0.161 0.000 0.757 142 D CB -1.437 39.470 40.800 0.178 0.000 1.091 142 D HN 0.398 nan 8.370 nan 0.000 0.429 143 N N 0.283 119.060 118.700 0.127 0.000 2.488 143 N HA 0.367 4.946 4.740 -0.268 0.000 0.274 143 N C 0.348 175.942 175.510 0.139 0.000 1.111 143 N CA -0.456 52.670 53.050 0.126 0.000 0.974 143 N CB 1.316 39.843 38.487 0.068 0.000 1.089 143 N HN 0.207 nan 8.380 nan 0.000 0.465 144 L N 2.313 123.643 121.223 0.178 0.000 2.380 144 L HA 0.283 4.463 4.340 -0.268 0.000 0.273 144 L C -0.631 176.287 176.870 0.080 0.000 1.138 144 L CA -0.064 54.846 54.840 0.117 0.000 0.832 144 L CB 0.274 42.425 42.059 0.153 0.000 1.124 144 L HN 0.401 nan 8.230 nan 0.000 0.454 145 K N 7.098 127.526 120.400 0.045 0.000 2.507 145 K HA 0.412 4.572 4.320 -0.268 0.000 0.252 145 K C -0.882 175.746 176.600 0.048 0.000 0.943 145 K CA -0.507 55.819 56.287 0.064 0.000 0.808 145 K CB 2.059 34.595 32.500 0.059 0.000 1.142 145 K HN 0.600 nan 8.250 nan 0.000 0.426 146 I N 1.718 122.333 120.570 0.075 0.000 2.533 146 I HA -0.009 4.001 4.170 -0.268 0.000 0.284 146 I C 0.793 176.966 176.117 0.094 0.000 1.109 146 I CA 0.412 61.721 61.300 0.014 0.000 1.412 146 I CB 0.810 38.832 38.000 0.037 0.000 1.396 146 I HN 0.466 nan 8.210 nan 0.000 0.543 147 S N 4.871 120.563 115.700 -0.014 0.000 2.566 147 S HA 0.393 4.703 4.470 -0.268 0.000 0.298 147 S C -0.827 173.766 174.600 -0.010 0.000 1.083 147 S CA -0.440 57.793 58.200 0.056 0.000 0.978 147 S CB 1.157 64.388 63.200 0.052 0.000 1.073 147 S HN 0.767 nan 8.310 nan 0.000 0.491 148 D N 1.273 121.692 120.400 0.032 0.000 4.693 148 D HA -0.166 4.313 4.640 -0.268 0.000 0.242 148 D C -0.893 175.198 176.300 -0.349 0.000 1.084 148 D CA 0.458 54.440 54.000 -0.031 0.000 1.227 148 D CB -1.152 39.655 40.800 0.012 0.000 0.779 148 D HN 0.476 nan 8.370 nan 0.000 0.380 149 F N 1.199 121.092 119.950 -0.096 0.000 2.730 149 F HA 0.360 4.727 4.527 -0.267 0.000 0.295 149 F C 2.195 177.872 175.800 -0.206 0.000 1.143 149 F CA 0.165 58.049 58.000 -0.193 0.000 1.367 149 F CB 0.673 39.604 39.000 -0.114 0.000 0.970 149 F HN 0.391 nan 8.300 nan 0.000 0.514 150 G N -0.087 108.632 108.800 -0.136 0.000 2.471 150 G HA2 -0.135 3.665 3.960 -0.268 0.000 0.219 150 G HA3 -0.135 3.665 3.960 -0.268 0.000 0.219 150 G C 1.375 176.175 174.900 -0.167 0.000 1.125 150 G CA 0.622 45.611 45.100 -0.185 0.000 0.775 150 G HN 0.426 nan 8.290 nan 0.000 0.548 151 L N 0.094 121.205 121.223 -0.187 0.000 2.766 151 L HA 0.413 4.593 4.340 -0.268 0.000 0.242 151 L C 1.489 178.295 176.870 -0.107 0.000 1.136 151 L CA -0.469 54.290 54.840 -0.134 0.000 0.933 151 L CB 0.360 42.348 42.059 -0.119 0.000 1.241 151 L HN 0.177 nan 8.230 nan 0.000 0.522 152 A N 0.025 122.777 122.820 -0.113 0.000 2.406 152 A HA 0.493 4.652 4.320 -0.268 0.000 0.243 152 A C 0.165 177.784 177.584 0.058 0.000 1.082 152 A CA 0.467 52.511 52.037 0.012 0.000 0.786 152 A CB 0.670 19.789 19.000 0.199 0.000 1.029 152 A HN 0.103 nan 8.150 nan 0.000 0.495 153 T N -0.316 114.305 114.554 0.112 0.000 2.821 153 T HA 0.460 4.650 4.350 -0.268 0.000 0.306 153 T C -1.236 173.551 174.700 0.144 0.000 1.313 153 T CA -0.400 61.755 62.100 0.091 0.000 1.012 153 T CB 1.108 70.016 68.868 0.067 0.000 1.298 153 T HN 0.683 nan 8.240 nan 0.000 0.502 154 V N 4.751 124.713 119.914 0.079 0.000 2.461 154 V HA 0.356 4.316 4.120 -0.268 0.000 0.275 154 V C 0.650 176.796 176.094 0.086 0.000 1.047 154 V CA -0.098 62.232 62.300 0.050 0.000 0.955 154 V CB 0.474 32.292 31.823 -0.008 0.000 0.988 154 V HN 0.857 nan 8.190 nan 0.000 0.471 155 F N 2.801 122.771 119.950 0.032 0.000 2.706 155 F HA 0.525 4.891 4.527 -0.268 0.000 0.308 155 F C 0.656 176.475 175.800 0.031 0.000 1.095 155 F CA -0.463 57.547 58.000 0.017 0.000 1.244 155 F CB 0.263 39.268 39.000 0.008 0.000 1.063 155 F HN 0.328 nan 8.300 nan 0.000 0.582 156 R N 0.735 120.876 120.500 -0.598 0.000 2.514 156 R HA 0.385 4.565 4.340 -0.268 0.000 0.296 156 R C -2.469 173.746 176.300 -0.143 0.000 1.012 156 R CA -0.620 55.251 56.100 -0.381 0.000 0.897 156 R CB 1.649 31.592 30.300 -0.595 0.000 1.184 156 R HN 0.245 nan 8.270 nan 0.000 0.440 157 Y N 3.528 123.726 120.300 -0.169 0.000 2.433 157 Y HA 0.225 4.613 4.550 -0.269 0.000 0.337 157 Y C -0.225 175.624 175.900 -0.085 0.000 1.026 157 Y CA -0.560 57.467 58.100 -0.121 0.000 1.037 157 Y CB 1.720 40.125 38.460 -0.093 0.000 1.245 157 Y HN 0.933 nan 8.280 nan 0.000 0.443 158 N N 4.215 122.646 118.700 -0.447 0.000 2.721 158 N HA -0.343 4.236 4.740 -0.268 0.000 0.249 158 N C -0.089 175.346 175.510 -0.124 0.000 1.072 158 N CA 0.931 53.820 53.050 -0.269 0.000 0.710 158 N CB -0.752 37.646 38.487 -0.147 0.000 0.993 158 N HN 0.772 nan 8.380 nan 0.000 0.547 159 N N -0.870 117.755 118.700 -0.125 0.000 2.753 159 N HA -0.203 4.376 4.740 -0.268 0.000 0.251 159 N C -1.266 174.224 175.510 -0.033 0.000 1.097 159 N CA 1.151 54.156 53.050 -0.074 0.000 0.786 159 N CB -0.172 38.279 38.487 -0.060 0.000 1.137 159 N HN 0.319 nan 8.380 nan 0.000 0.566 160 R N 1.249 121.739 120.500 -0.018 0.000 2.393 160 R HA 0.273 4.453 4.340 -0.268 0.000 0.315 160 R C -0.484 175.834 176.300 0.030 0.000 0.952 160 R CA -0.476 55.634 56.100 0.016 0.000 0.842 160 R CB 1.184 31.502 30.300 0.029 0.000 1.163 160 R HN 0.401 nan 8.270 nan 0.000 0.450 161 E N 2.779 123.016 120.200 0.060 0.000 2.313 161 E HA 0.125 4.314 4.350 -0.268 0.000 0.276 161 E C -0.614 176.045 176.600 0.097 0.000 1.031 161 E CA -0.387 56.083 56.400 0.116 0.000 0.857 161 E CB 1.036 30.857 29.700 0.202 0.000 1.040 161 E HN 0.296 nan 8.360 nan 0.000 0.408 162 R N 5.166 125.733 120.500 0.111 0.000 2.387 162 R HA 0.315 4.495 4.340 -0.268 0.000 0.314 162 R C -0.719 175.592 176.300 0.019 0.000 0.958 162 R CA -0.613 55.514 56.100 0.045 0.000 0.846 162 R CB 0.691 31.009 30.300 0.031 0.000 1.147 162 R HN 0.535 nan 8.270 nan 0.000 0.447 163 L N 5.279 126.450 121.223 -0.085 0.000 2.417 163 L HA 0.284 4.463 4.340 -0.268 0.000 0.268 163 L C 0.030 176.740 176.870 -0.266 0.000 1.158 163 L CA -0.404 54.309 54.840 -0.213 0.000 0.819 163 L CB 0.733 42.619 42.059 -0.288 0.000 1.112 163 L HN 0.491 nan 8.230 nan 0.000 0.458 164 L N 2.580 123.542 121.223 -0.435 0.000 2.352 164 L HA 0.414 4.593 4.340 -0.268 0.000 0.269 164 L C 0.726 177.004 176.870 -0.988 0.000 1.034 164 L CA -0.449 54.073 54.840 -0.530 0.000 0.806 164 L CB 1.164 43.021 42.059 -0.337 0.000 1.244 164 L HN 0.783 nan 8.230 nan 0.000 0.447 165 N N -0.189 118.160 118.700 -0.584 0.000 2.011 165 N HA -0.017 4.563 4.740 -0.268 0.000 0.228 165 N C 0.065 175.555 175.510 -0.034 0.000 1.378 165 N CA -0.413 52.389 53.050 -0.413 0.000 0.852 165 N CB 0.855 39.205 38.487 -0.228 0.000 1.111 165 N HN 0.466 nan 8.380 nan 0.000 0.497 166 K N 1.899 122.310 120.400 0.017 0.000 2.412 166 K HA 0.170 4.329 4.320 -0.268 0.000 0.284 166 K C -0.277 176.446 176.600 0.206 0.000 1.046 166 K CA -0.109 56.235 56.287 0.094 0.000 0.999 166 K CB 0.683 33.215 32.500 0.053 0.000 0.941 166 K HN 0.075 nan 8.250 nan 0.000 0.474 167 M N 5.858 125.539 119.600 0.136 0.000 2.143 167 M HA 0.161 4.480 4.480 -0.268 0.000 0.348 167 M C -0.520 175.815 176.300 0.058 0.000 1.375 167 M CA -0.489 54.869 55.300 0.097 0.000 1.124 167 M CB 0.084 32.715 32.600 0.051 0.000 1.669 167 M HN 0.810 nan 8.290 nan 0.000 0.469 168 C N 0.992 120.321 119.300 0.049 0.000 3.321 168 C HA 1.033 5.332 4.460 -0.268 0.000 0.329 168 C C 0.195 175.204 174.990 0.032 0.000 1.394 168 C CA 0.051 59.092 59.018 0.038 0.000 1.291 168 C CB 1.061 28.826 27.740 0.041 0.000 1.606 168 C HN 1.127 nan 8.230 nan 0.000 0.463 169 G N 0.550 109.373 108.800 0.039 0.000 2.341 169 G HA2 0.410 4.210 3.960 -0.268 0.000 0.196 169 G HA3 0.410 4.210 3.960 -0.268 0.000 0.196 169 G C -0.792 174.150 174.900 0.069 0.000 1.231 169 G CA 0.042 45.176 45.100 0.056 0.000 1.155 169 G HN 1.639 nan 8.290 nan 0.000 0.529 170 T N 1.433 116.057 114.554 0.116 0.000 2.949 170 T HA 0.473 4.662 4.350 -0.268 0.000 0.300 170 T C 1.227 176.049 174.700 0.203 0.000 0.988 170 T CA -0.387 61.809 62.100 0.160 0.000 0.993 170 T CB 1.699 70.688 68.868 0.201 0.000 0.984 170 T HN 0.661 nan 8.240 nan 0.000 0.442 171 L N 4.643 125.941 121.223 0.125 0.000 2.030 171 L HA -0.095 4.084 4.340 -0.268 0.000 0.222 171 L C -0.661 176.281 176.870 0.119 0.000 1.082 171 L CA 2.073 56.968 54.840 0.092 0.000 0.785 171 L CB -1.571 40.523 42.059 0.059 0.000 0.895 171 L HN 0.479 nan 8.230 nan 0.000 0.439 172 P HA -0.151 nan 4.420 nan 0.000 0.222 172 P C 0.912 178.122 177.300 -0.151 0.000 1.147 172 P CA 1.418 64.474 63.100 -0.073 0.000 0.790 172 P CB -0.072 31.454 31.700 -0.291 0.000 0.780 173 Y N -2.542 117.854 120.300 0.160 0.000 2.449 173 Y HA 0.179 4.570 4.550 -0.266 0.000 0.254 173 Y C 1.205 177.286 175.900 0.301 0.000 1.140 173 Y CA -0.315 57.913 58.100 0.214 0.000 1.272 173 Y CB -0.063 38.472 38.460 0.125 0.000 1.114 173 Y HN -0.267 nan 8.280 nan 0.000 0.525 174 V N 1.398 121.485 119.914 0.287 0.000 2.686 174 V HA 0.550 4.509 4.120 -0.268 0.000 0.295 174 V C 0.385 176.327 176.094 -0.252 0.000 1.055 174 V CA -0.905 61.434 62.300 0.065 0.000 1.050 174 V CB 0.688 32.493 31.823 -0.030 0.000 0.984 174 V HN 0.238 nan 8.190 nan 0.000 0.482 175 A N 8.491 130.984 122.820 -0.546 0.000 2.407 175 A HA 0.449 4.609 4.320 -0.268 0.000 0.248 175 A C -1.037 175.981 177.584 -0.943 0.000 1.082 175 A CA -0.754 50.546 52.037 -1.228 0.000 0.785 175 A CB 0.046 18.622 19.000 -0.708 0.000 1.020 175 A HN 0.788 nan 8.150 nan 0.000 0.489 176 P HA -0.226 nan 4.420 nan 0.000 0.218 176 P C 0.992 178.024 177.300 -0.446 0.000 1.148 176 P CA 1.594 64.283 63.100 -0.686 0.000 0.822 176 P CB 0.076 31.395 31.700 -0.635 0.000 0.784 177 E N 0.374 120.320 120.200 -0.425 0.000 2.204 177 E HA -0.145 4.044 4.350 -0.268 0.000 0.194 177 E C 1.994 178.369 176.600 -0.374 0.000 0.989 177 E CA 0.644 56.872 56.400 -0.285 0.000 0.824 177 E CB -1.318 28.274 29.700 -0.179 0.000 0.756 177 E HN 0.211 nan 8.360 nan 0.000 0.477 178 L N 0.919 121.770 121.223 -0.620 0.000 2.275 178 L HA -0.020 4.160 4.340 -0.268 0.000 0.215 178 L C 1.971 178.664 176.870 -0.295 0.000 1.119 178 L CA 1.122 55.535 54.840 -0.711 0.000 0.790 178 L CB -0.358 41.266 42.059 -0.725 0.000 0.919 178 L HN 0.166 nan 8.230 nan 0.000 0.443 179 L N -0.409 120.658 121.223 -0.259 0.000 2.585 179 L HA -0.009 4.171 4.340 -0.268 0.000 0.226 179 L C 2.031 178.836 176.870 -0.108 0.000 1.113 179 L CA 0.309 55.052 54.840 -0.161 0.000 0.876 179 L CB -0.102 41.847 42.059 -0.184 0.000 1.072 179 L HN 0.306 nan 8.230 nan 0.000 0.468 180 K N -0.776 119.562 120.400 -0.104 0.000 2.491 180 K HA 0.245 4.405 4.320 -0.268 0.000 0.211 180 K C 0.383 176.975 176.600 -0.012 0.000 1.210 180 K CA -0.400 55.854 56.287 -0.056 0.000 1.003 180 K CB 0.724 33.185 32.500 -0.066 0.000 1.009 180 K HN 0.020 nan 8.250 nan 0.000 0.577 181 R N 1.153 121.665 120.500 0.020 0.000 2.740 181 R HA 0.344 4.523 4.340 -0.268 0.000 0.282 181 R C 0.153 176.535 176.300 0.138 0.000 0.969 181 R CA -0.777 55.368 56.100 0.075 0.000 0.918 181 R CB 1.876 32.237 30.300 0.101 0.000 1.175 181 R HN -0.013 nan 8.270 nan 0.000 0.464 182 R N 0.963 121.507 120.500 0.074 0.000 2.075 182 R HA -0.048 4.131 4.340 -0.268 0.000 0.232 182 R C -0.119 176.175 176.300 -0.010 0.000 1.126 182 R CA 1.485 57.611 56.100 0.042 0.000 0.963 182 R CB 0.448 30.744 30.300 -0.006 0.000 0.858 182 R HN 0.606 nan 8.270 nan 0.000 0.435 183 E N -1.051 119.116 120.200 -0.055 0.000 2.299 183 E HA 0.368 4.557 4.350 -0.268 0.000 0.265 183 E C -1.389 175.110 176.600 -0.170 0.000 0.911 183 E CA -0.815 55.408 56.400 -0.294 0.000 0.789 183 E CB 1.911 31.461 29.700 -0.248 0.000 1.246 183 E HN 0.063 nan 8.360 nan 0.000 0.427 184 F N -2.158 117.716 119.950 -0.125 0.000 2.703 184 F HA 0.355 4.720 4.527 -0.268 0.000 0.308 184 F C -0.691 175.013 175.800 -0.160 0.000 1.126 184 F CA -1.224 56.700 58.000 -0.127 0.000 0.959 184 F CB 0.591 39.549 39.000 -0.071 0.000 1.297 184 F HN 0.301 nan 8.300 nan 0.000 0.441 185 H N 1.387 120.545 119.070 0.146 0.000 2.732 185 H HA 0.421 4.816 4.556 -0.268 0.000 0.351 185 H C 0.778 176.128 175.328 0.036 0.000 1.090 185 H CA 0.729 56.801 56.048 0.040 0.000 1.431 185 H CB 1.947 31.718 29.762 0.016 0.000 1.447 185 H HN 0.957 nan 8.280 nan 0.000 0.582 186 A N 3.841 126.638 122.820 -0.039 0.000 1.873 186 A HA -0.148 4.012 4.320 -0.268 0.000 0.215 186 A C 2.153 179.533 177.584 -0.340 0.000 1.186 186 A CA 1.363 53.262 52.037 -0.229 0.000 0.616 186 A CB -0.255 18.382 19.000 -0.605 0.000 0.823 186 A HN 0.817 nan 8.150 nan 0.000 0.442 187 E N -0.398 119.473 120.200 -0.547 0.000 2.058 187 E HA -0.167 4.023 4.350 -0.268 0.000 0.194 187 E C -0.628 175.946 176.600 -0.042 0.000 0.997 187 E CA 1.609 57.729 56.400 -0.466 0.000 0.801 187 E CB -0.954 28.469 29.700 -0.461 0.000 0.746 187 E HN 0.472 nan 8.360 nan 0.000 0.450 188 P HA -0.110 nan 4.420 nan 0.000 0.222 188 P C 1.236 178.635 177.300 0.166 0.000 1.147 188 P CA 0.811 63.983 63.100 0.121 0.000 0.790 188 P CB 0.146 31.917 31.700 0.117 0.000 0.780 189 V N 0.137 120.114 119.914 0.104 0.000 2.358 189 V HA -0.200 3.759 4.120 -0.268 0.000 0.246 189 V C 1.936 178.146 176.094 0.193 0.000 1.047 189 V CA 2.003 64.357 62.300 0.091 0.000 1.035 189 V CB -1.042 30.785 31.823 0.006 0.000 0.658 189 V HN 0.098 nan 8.190 nan 0.000 0.452 190 D N -0.076 120.440 120.400 0.192 0.000 2.178 190 D HA -0.096 4.383 4.640 -0.268 0.000 0.202 190 D C 2.165 178.604 176.300 0.232 0.000 0.974 190 D CA 0.954 55.089 54.000 0.225 0.000 0.841 190 D CB -0.094 40.890 40.800 0.306 0.000 0.953 190 D HN 0.284 nan 8.370 nan 0.000 0.478 191 V N 0.857 120.924 119.914 0.255 0.000 2.343 191 V HA -0.192 3.768 4.120 -0.268 0.000 0.247 191 V C 2.172 178.435 176.094 0.281 0.000 1.051 191 V CA 1.229 63.675 62.300 0.243 0.000 1.036 191 V CB -0.391 31.570 31.823 0.230 0.000 0.654 191 V HN 0.400 nan 8.190 nan 0.000 0.451 192 W N 1.674 123.057 121.300 0.139 0.000 2.355 192 W HA -0.241 4.258 4.660 -0.269 0.000 0.309 192 W C 2.763 179.378 176.519 0.160 0.000 1.206 192 W CA 2.579 60.012 57.345 0.147 0.000 1.284 192 W CB -0.654 28.877 29.460 0.118 0.000 1.145 192 W HN 0.505 nan 8.180 nan 0.000 0.502 193 S N 0.161 116.132 115.700 0.451 0.000 2.399 193 S HA -0.231 4.078 4.470 -0.268 0.000 0.231 193 S C 1.997 176.732 174.600 0.225 0.000 1.022 193 S CA 1.561 59.979 58.200 0.363 0.000 0.983 193 S CB -1.346 62.035 63.200 0.302 0.000 0.803 193 S HN 0.275 nan 8.310 nan 0.000 0.480 194 C N 1.927 121.343 119.300 0.193 0.000 2.422 194 C HA 0.127 4.426 4.460 -0.268 0.000 0.279 194 C C 3.008 178.159 174.990 0.269 0.000 1.305 194 C CA 0.393 59.542 59.018 0.217 0.000 1.757 194 C CB -1.898 25.962 27.740 0.199 0.000 1.962 194 C HN 0.790 nan 8.230 nan 0.000 0.499 195 G N 0.231 109.104 108.800 0.122 0.000 2.408 195 G HA2 -0.172 3.627 3.960 -0.268 0.000 0.217 195 G HA3 -0.172 3.627 3.960 -0.268 0.000 0.217 195 G C 1.448 176.250 174.900 -0.163 0.000 1.150 195 G CA 0.853 45.923 45.100 -0.050 0.000 0.776 195 G HN 0.479 nan 8.290 nan 0.000 0.542 196 I N 0.712 121.185 120.570 -0.161 0.000 2.315 196 I HA -0.041 3.968 4.170 -0.268 0.000 0.248 196 I C 2.604 178.688 176.117 -0.056 0.000 1.117 196 I CA 0.814 61.991 61.300 -0.204 0.000 1.404 196 I CB -0.147 37.756 38.000 -0.162 0.000 1.071 196 I HN 0.023 nan 8.210 nan 0.000 0.419 197 V N 0.610 120.596 119.914 0.121 0.000 2.407 197 V HA -0.262 3.697 4.120 -0.268 0.000 0.248 197 V C 2.540 178.666 176.094 0.053 0.000 1.055 197 V CA 1.962 64.347 62.300 0.142 0.000 1.049 197 V CB -0.643 31.271 31.823 0.152 0.000 0.662 197 V HN 0.478 nan 8.190 nan 0.000 0.455 198 L N -0.343 120.902 121.223 0.036 0.000 2.046 198 L HA -0.184 3.995 4.340 -0.268 0.000 0.208 198 L C 2.582 179.340 176.870 -0.188 0.000 1.077 198 L CA 2.149 56.938 54.840 -0.086 0.000 0.747 198 L CB -0.545 41.331 42.059 -0.306 0.000 0.896 198 L HN 0.404 nan 8.230 nan 0.000 0.432 199 T N -0.036 114.380 114.554 -0.231 0.000 2.684 199 T HA -0.186 4.003 4.350 -0.268 0.000 0.267 199 T C 1.884 176.399 174.700 -0.310 0.000 1.036 199 T CA 1.341 63.250 62.100 -0.318 0.000 1.148 199 T CB -0.289 68.318 68.868 -0.436 0.000 0.863 199 T HN 0.521 nan 8.240 nan 0.000 0.436 200 A N 1.551 124.223 122.820 -0.246 0.000 1.877 200 A HA -0.063 4.096 4.320 -0.268 0.000 0.216 200 A C 2.359 179.841 177.584 -0.170 0.000 1.186 200 A CA 1.578 53.488 52.037 -0.211 0.000 0.620 200 A CB -0.698 18.233 19.000 -0.116 0.000 0.822 200 A HN 0.463 nan 8.150 nan 0.000 0.443 201 M N -0.811 118.723 119.600 -0.110 0.000 2.213 201 M HA -0.061 4.258 4.480 -0.268 0.000 0.263 201 M C 1.757 178.006 176.300 -0.084 0.000 1.062 201 M CA 1.226 56.488 55.300 -0.064 0.000 1.105 201 M CB -0.382 32.236 32.600 0.031 0.000 1.385 201 M HN 0.349 nan 8.290 nan 0.000 0.417 202 L N -1.257 119.882 121.223 -0.140 0.000 2.477 202 L HA 0.101 4.280 4.340 -0.268 0.000 0.220 202 L C 2.004 178.768 176.870 -0.177 0.000 1.106 202 L CA 0.237 54.983 54.840 -0.156 0.000 0.851 202 L CB -0.206 41.721 42.059 -0.220 0.000 0.994 202 L HN 0.219 nan 8.230 nan 0.000 0.462 203 A N -1.251 121.437 122.820 -0.220 0.000 2.498 203 A HA 0.451 4.610 4.320 -0.268 0.000 0.238 203 A C 1.507 178.956 177.584 -0.225 0.000 1.225 203 A CA 0.540 52.433 52.037 -0.240 0.000 0.978 203 A CB 0.406 19.200 19.000 -0.345 0.000 1.142 203 A HN 0.311 nan 8.150 nan 0.000 0.552 204 G N 0.596 109.266 108.800 -0.216 0.000 2.179 204 G HA2 -0.223 3.576 3.960 -0.268 0.000 0.257 204 G HA3 -0.223 3.576 3.960 -0.268 0.000 0.257 204 G C -0.163 174.600 174.900 -0.228 0.000 1.010 204 G CA 0.980 45.954 45.100 -0.210 0.000 0.736 204 G HN 1.413 nan 8.290 nan 0.000 0.513 205 E N -1.391 118.645 120.200 -0.273 0.000 2.390 205 E HA 0.638 4.827 4.350 -0.268 0.000 0.280 205 E C -1.094 175.280 176.600 -0.377 0.000 0.992 205 E CA -1.416 54.812 56.400 -0.285 0.000 0.790 205 E CB 0.823 30.359 29.700 -0.274 0.000 1.248 205 E HN 0.083 nan 8.360 nan 0.000 0.447 206 L N 3.147 124.152 121.223 -0.362 0.000 2.326 206 L HA 0.317 4.497 4.340 -0.268 0.000 0.278 206 L C -1.182 175.346 176.870 -0.570 0.000 1.092 206 L CA -1.881 52.664 54.840 -0.491 0.000 0.810 206 L CB 0.350 42.153 42.059 -0.427 0.000 1.153 206 L HN 0.626 nan 8.230 nan 0.000 0.439 207 P HA -0.095 nan 4.420 nan 0.000 0.219 207 P C -0.756 176.310 177.300 -0.390 0.000 1.150 207 P CA 1.069 63.645 63.100 -0.872 0.000 0.814 207 P CB 0.173 31.025 31.700 -1.414 0.000 0.787 208 W N -2.495 118.759 121.300 -0.076 0.000 3.146 208 W HA 0.411 4.910 4.660 -0.268 0.000 0.319 208 W C 0.134 176.625 176.519 -0.047 0.000 1.258 208 W CA -0.880 56.460 57.345 -0.009 0.000 1.189 208 W CB -0.448 29.073 29.460 0.102 0.000 1.412 208 W HN -0.437 nan 8.180 nan 0.000 0.567 209 D N 0.601 121.154 120.400 0.255 0.000 2.144 209 D HA -0.111 4.369 4.640 -0.268 0.000 0.200 209 D C 0.383 176.789 176.300 0.177 0.000 0.978 209 D CA 1.773 55.857 54.000 0.140 0.000 0.833 209 D CB 0.358 41.216 40.800 0.095 0.000 0.961 209 D HN 0.561 nan 8.370 nan 0.000 0.470 210 Q N -1.479 118.465 119.800 0.240 0.000 2.594 210 Q HA 0.296 4.475 4.340 -0.268 0.000 0.278 210 Q C -3.057 172.822 176.000 -0.201 0.000 0.961 210 Q CA -1.490 54.376 55.803 0.104 0.000 0.844 210 Q CB 1.975 30.711 28.738 -0.004 0.000 1.475 210 Q HN -0.222 nan 8.270 nan 0.000 0.389 211 P HA 0.129 nan 4.420 nan 0.000 0.225 211 P C -0.894 175.827 177.300 -0.966 0.000 1.813 211 P CA 0.118 62.414 63.100 -1.340 0.000 1.013 211 P CB 0.144 31.153 31.700 -1.152 0.000 1.961 212 S N 0.704 116.114 115.700 -0.484 0.000 2.566 212 S HA 0.248 4.558 4.470 -0.268 0.000 0.298 212 S C 0.816 175.453 174.600 0.062 0.000 1.083 212 S CA -0.545 57.557 58.200 -0.163 0.000 0.978 212 S CB 1.524 64.662 63.200 -0.104 0.000 1.073 212 S HN 0.098 nan 8.310 nan 0.000 0.491 213 D N 1.828 122.276 120.400 0.079 0.000 2.218 213 D HA -0.095 4.384 4.640 -0.268 0.000 0.204 213 D C 1.971 178.307 176.300 0.061 0.000 0.976 213 D CA 1.446 55.500 54.000 0.090 0.000 0.853 213 D CB -0.285 40.541 40.800 0.044 0.000 0.939 213 D HN 0.568 nan 8.370 nan 0.000 0.481 214 S N -0.884 114.839 115.700 0.038 0.000 2.481 214 S HA -0.087 4.223 4.470 -0.268 0.000 0.231 214 S C 1.304 175.935 174.600 0.051 0.000 0.996 214 S CA -0.210 58.010 58.200 0.034 0.000 0.942 214 S CB -0.464 62.746 63.200 0.018 0.000 0.768 214 S HN 0.275 nan 8.310 nan 0.000 0.520 215 C N 3.009 122.350 119.300 0.068 0.000 2.349 215 C HA 0.433 4.732 4.460 -0.268 0.000 0.348 215 C C 1.867 176.938 174.990 0.136 0.000 1.223 215 C CA -0.563 58.515 59.018 0.101 0.000 1.746 215 C CB -0.169 27.631 27.740 0.099 0.000 2.360 215 C HN 0.658 nan 8.230 nan 0.000 0.533 216 Q N 3.126 122.997 119.800 0.119 0.000 2.112 216 Q HA -0.180 3.999 4.340 -0.268 0.000 0.206 216 Q C 1.721 177.823 176.000 0.170 0.000 0.987 216 Q CA 2.352 58.225 55.803 0.117 0.000 0.858 216 Q CB 0.022 28.817 28.738 0.096 0.000 0.905 216 Q HN 0.876 nan 8.270 nan 0.000 0.420 217 E N -1.170 119.172 120.200 0.235 0.000 2.110 217 E HA -0.171 4.019 4.350 -0.268 0.000 0.193 217 E C 1.539 178.436 176.600 0.496 0.000 0.988 217 E CA 1.227 57.841 56.400 0.357 0.000 0.804 217 E CB -0.471 29.465 29.700 0.393 0.000 0.745 217 E HN 0.490 nan 8.360 nan 0.000 0.458 218 Y N 0.837 121.252 120.300 0.192 0.000 2.263 218 Y HA -0.119 4.271 4.550 -0.267 0.000 0.292 218 Y C 2.207 178.116 175.900 0.014 0.000 1.130 218 Y CA 1.310 59.333 58.100 -0.128 0.000 1.179 218 Y CB -0.285 37.869 38.460 -0.511 0.000 0.998 218 Y HN -0.061 nan 8.280 nan 0.000 0.532 219 S N 0.272 115.956 115.700 -0.026 0.000 2.368 219 S HA -0.187 4.122 4.470 -0.268 0.000 0.225 219 S C 1.528 176.089 174.600 -0.066 0.000 1.030 219 S CA 1.453 59.593 58.200 -0.101 0.000 0.999 219 S CB -0.397 62.798 63.200 -0.009 0.000 0.844 219 S HN 0.515 nan 8.310 nan 0.000 0.459 220 D N 0.518 120.950 120.400 0.054 0.000 2.123 220 D HA -0.129 4.351 4.640 -0.268 0.000 0.196 220 D C 1.432 177.769 176.300 0.063 0.000 0.992 220 D CA 0.717 54.759 54.000 0.070 0.000 0.833 220 D CB -0.325 40.562 40.800 0.144 0.000 0.954 220 D HN 0.566 nan 8.370 nan 0.000 0.455 221 W N 1.897 123.163 121.300 -0.056 0.000 2.355 221 W HA -0.158 4.342 4.660 -0.267 0.000 0.309 221 W C 1.513 177.872 176.519 -0.266 0.000 1.206 221 W CA 0.933 58.180 57.345 -0.163 0.000 1.284 221 W CB -0.012 29.468 29.460 0.033 0.000 1.145 221 W HN -0.036 nan 8.180 nan 0.000 0.502 222 K N 0.376 120.536 120.400 -0.399 0.000 2.283 222 K HA -0.153 4.006 4.320 -0.268 0.000 0.202 222 K C 1.457 177.848 176.600 -0.348 0.000 1.048 222 K CA 1.312 57.318 56.287 -0.469 0.000 0.948 222 K CB -0.243 32.008 32.500 -0.415 0.000 0.742 222 K HN 0.296 nan 8.250 nan 0.000 0.458 223 E N 0.609 120.656 120.200 -0.255 0.000 2.489 223 E HA -0.021 4.169 4.350 -0.268 0.000 0.193 223 E C -0.412 176.071 176.600 -0.195 0.000 1.057 223 E CA -0.020 56.274 56.400 -0.176 0.000 0.866 223 E CB 0.259 29.902 29.700 -0.094 0.000 0.916 223 E HN -0.006 nan 8.360 nan 0.000 0.500 224 K N 0.374 120.583 120.400 -0.317 0.000 3.192 224 K HA -0.190 3.969 4.320 -0.268 0.000 0.278 224 K C -0.672 175.806 176.600 -0.202 0.000 1.164 224 K CA 0.595 56.693 56.287 -0.316 0.000 0.816 224 K CB -1.711 30.639 32.500 -0.250 0.000 1.256 224 K HN 0.084 nan 8.250 nan 0.000 0.497 225 K N 0.646 120.912 120.400 -0.223 0.000 2.737 225 K HA 0.050 4.210 4.320 -0.268 0.000 0.251 225 K C 0.959 177.305 176.600 -0.424 0.000 1.280 225 K CA 0.554 56.573 56.287 -0.447 0.000 1.219 225 K CB -0.101 32.125 32.500 -0.456 0.000 1.587 225 K HN 0.369 nan 8.250 nan 0.000 0.279 226 T N -2.405 112.047 114.554 -0.169 0.000 3.163 226 T HA -0.132 4.057 4.350 -0.268 0.000 0.260 226 T C 1.417 176.206 174.700 0.148 0.000 1.156 226 T CA 0.353 62.508 62.100 0.092 0.000 1.072 226 T CB -0.469 68.481 68.868 0.137 0.000 0.937 226 T HN 0.533 nan 8.240 nan 0.000 0.528 227 Y N 0.388 120.798 120.300 0.182 0.000 2.529 227 Y HA 0.551 4.941 4.550 -0.267 0.000 0.290 227 Y C 0.516 176.496 175.900 0.134 0.000 1.177 227 Y CA -1.548 56.630 58.100 0.130 0.000 1.305 227 Y CB -0.770 37.739 38.460 0.082 0.000 1.047 227 Y HN 0.145 nan 8.280 nan 0.000 0.522 228 L N 1.169 122.382 121.223 -0.017 0.000 2.399 228 L HA 0.155 4.334 4.340 -0.268 0.000 0.266 228 L C 1.452 178.346 176.870 0.039 0.000 1.114 228 L CA -0.270 54.606 54.840 0.059 0.000 0.804 228 L CB 0.591 42.661 42.059 0.017 0.000 1.146 228 L HN 0.143 nan 8.230 nan 0.000 0.451 229 N N 2.586 121.279 118.700 -0.011 0.000 1.970 229 N HA -0.257 4.322 4.740 -0.268 0.000 0.150 229 N C -1.124 174.245 175.510 -0.234 0.000 0.677 229 N CA 2.872 55.863 53.050 -0.099 0.000 0.844 229 N CB -0.864 37.559 38.487 -0.107 0.000 0.892 229 N HN 0.548 nan 8.380 nan 0.000 1.171 230 P HA -0.138 nan 4.420 nan 0.000 0.213 230 P C 1.098 178.017 177.300 -0.634 0.000 1.170 230 P CA 2.161 64.817 63.100 -0.740 0.000 0.898 230 P CB -0.605 30.331 31.700 -1.274 0.000 0.787 231 W N 2.162 123.398 121.300 -0.108 0.000 2.350 231 W HA -0.091 4.408 4.660 -0.268 0.000 0.289 231 W C 2.397 178.893 176.519 -0.039 0.000 1.215 231 W CA 0.910 58.213 57.345 -0.071 0.000 1.236 231 W CB -1.127 28.352 29.460 0.032 0.000 1.130 231 W HN 0.087 nan 8.180 nan 0.000 0.541 232 K N 1.170 121.643 120.400 0.121 0.000 2.515 232 K HA -0.019 4.140 4.320 -0.268 0.000 0.196 232 K C 1.218 177.835 176.600 0.027 0.000 1.038 232 K CA 1.132 57.477 56.287 0.095 0.000 0.967 232 K CB -0.322 32.238 32.500 0.100 0.000 0.780 232 K HN 0.155 nan 8.250 nan 0.000 0.483 233 K N 0.439 120.819 120.400 -0.033 0.000 2.374 233 K HA 0.217 4.376 4.320 -0.268 0.000 0.196 233 K C 1.346 177.905 176.600 -0.069 0.000 1.023 233 K CA -0.058 56.192 56.287 -0.061 0.000 1.103 233 K CB 0.245 32.678 32.500 -0.111 0.000 0.848 233 K HN 0.144 nan 8.250 nan 0.000 0.528 234 I N 0.269 120.807 120.570 -0.054 0.000 2.883 234 I HA -0.005 4.004 4.170 -0.268 0.000 0.230 234 I C 0.210 176.274 176.117 -0.089 0.000 1.052 234 I CA 0.714 61.961 61.300 -0.088 0.000 1.434 234 I CB 0.307 38.255 38.000 -0.087 0.000 1.269 234 I HN 0.045 nan 8.210 nan 0.000 0.436 235 D N -2.352 118.010 120.400 -0.063 0.000 2.993 235 D HA 0.031 4.510 4.640 -0.268 0.000 0.284 235 D C 0.193 176.481 176.300 -0.020 0.000 1.172 235 D CA 0.347 54.315 54.000 -0.053 0.000 0.729 235 D CB 0.652 41.384 40.800 -0.113 0.000 1.270 235 D HN 0.158 nan 8.370 nan 0.000 0.436 236 S N -0.042 115.664 115.700 0.011 0.000 2.441 236 S HA 0.218 4.527 4.470 -0.268 0.000 0.224 236 S C 1.945 176.558 174.600 0.023 0.000 1.043 236 S CA 0.823 59.046 58.200 0.038 0.000 0.948 236 S CB -0.103 63.125 63.200 0.047 0.000 0.810 236 S HN 0.521 nan 8.310 nan 0.000 0.504 237 A N 3.728 126.565 122.820 0.028 0.000 1.845 237 A HA 0.077 4.236 4.320 -0.268 0.000 0.215 237 A C 0.395 177.930 177.584 -0.081 0.000 1.195 237 A CA 1.627 53.713 52.037 0.081 0.000 0.616 237 A CB -1.770 17.386 19.000 0.260 0.000 0.832 237 A HN 0.586 nan 8.150 nan 0.000 0.443 238 P HA -0.108 nan 4.420 nan 0.000 0.221 238 P C 1.754 178.802 177.300 -0.420 0.000 1.150 238 P CA 0.748 63.278 63.100 -0.949 0.000 0.800 238 P CB -0.130 30.596 31.700 -1.623 0.000 0.787 239 L N -0.385 120.711 121.223 -0.212 0.000 2.083 239 L HA -0.142 4.037 4.340 -0.268 0.000 0.209 239 L C 2.515 179.428 176.870 0.071 0.000 1.083 239 L CA 1.678 56.490 54.840 -0.047 0.000 0.752 239 L CB -0.793 41.299 42.059 0.055 0.000 0.899 239 L HN -0.040 nan 8.230 nan 0.000 0.433 240 A N -0.358 122.520 122.820 0.097 0.000 1.933 240 A HA -0.247 3.913 4.320 -0.268 0.000 0.218 240 A C 2.093 179.758 177.584 0.136 0.000 1.175 240 A CA 1.672 53.804 52.037 0.158 0.000 0.628 240 A CB -0.583 18.480 19.000 0.105 0.000 0.814 240 A HN 0.430 nan 8.150 nan 0.000 0.444 241 L N -0.986 120.279 121.223 0.070 0.000 2.072 241 L HA -0.033 4.146 4.340 -0.268 0.000 0.205 241 L C 2.036 178.929 176.870 0.039 0.000 1.079 241 L CA 1.485 56.373 54.840 0.081 0.000 0.752 241 L CB -0.565 41.551 42.059 0.094 0.000 0.906 241 L HN 0.224 nan 8.230 nan 0.000 0.436 242 L N -0.429 120.764 121.223 -0.050 0.000 2.127 242 L HA -0.231 3.948 4.340 -0.268 0.000 0.211 242 L C 2.482 179.395 176.870 0.072 0.000 1.089 242 L CA 1.779 56.568 54.840 -0.084 0.000 0.757 242 L CB -1.371 40.580 42.059 -0.181 0.000 0.899 242 L HN 0.455 nan 8.230 nan 0.000 0.434 243 H N -1.106 118.057 119.070 0.154 0.000 2.457 243 H HA -0.092 4.304 4.556 -0.267 0.000 0.294 243 H C 1.962 177.347 175.328 0.095 0.000 1.064 243 H CA 1.202 57.331 56.048 0.135 0.000 1.330 243 H CB 0.305 30.044 29.762 -0.039 0.000 1.395 243 H HN 0.284 nan 8.280 nan 0.000 0.541 244 K N -0.334 120.184 120.400 0.198 0.000 2.262 244 K HA 0.061 4.220 4.320 -0.268 0.000 0.200 244 K C 1.606 178.297 176.600 0.151 0.000 1.049 244 K CA 0.548 56.925 56.287 0.150 0.000 0.979 244 K CB 0.525 33.100 32.500 0.125 0.000 0.773 244 K HN 0.266 nan 8.250 nan 0.000 0.474 245 I N 0.946 121.591 120.570 0.125 0.000 2.339 245 I HA -0.125 3.884 4.170 -0.268 0.000 0.245 245 I C 1.004 177.159 176.117 0.064 0.000 1.096 245 I CA 0.751 62.111 61.300 0.100 0.000 1.408 245 I CB 0.131 38.155 38.000 0.041 0.000 1.092 245 I HN -0.002 nan 8.210 nan 0.000 0.423 246 L N 2.443 123.652 121.223 -0.024 0.000 2.727 246 L HA 0.172 4.351 4.340 -0.268 0.000 0.237 246 L C -0.512 176.625 176.870 0.444 0.000 1.370 246 L CA -0.295 54.438 54.840 -0.178 0.000 1.248 246 L CB -0.464 41.373 42.059 -0.369 0.000 1.556 246 L HN -0.036 nan 8.230 nan 0.000 0.420 247 V N 0.440 120.645 119.914 0.486 0.000 2.407 247 V HA 0.048 4.007 4.120 -0.268 0.000 0.278 247 V C 1.348 177.765 176.094 0.537 0.000 1.037 247 V CA -0.281 62.276 62.300 0.428 0.000 0.900 247 V CB 1.901 33.881 31.823 0.262 0.000 0.983 247 V HN 0.523 nan 8.190 nan 0.000 0.459 248 E N 4.060 124.508 120.200 0.413 0.000 2.058 248 E HA -0.207 3.982 4.350 -0.268 0.000 0.194 248 E C 1.135 177.820 176.600 0.142 0.000 0.997 248 E CA 0.915 57.484 56.400 0.282 0.000 0.801 248 E CB 0.086 29.913 29.700 0.211 0.000 0.746 248 E HN 0.724 nan 8.360 nan 0.000 0.450 249 N N 1.061 119.840 118.700 0.131 0.000 2.405 249 N HA -0.002 4.577 4.740 -0.268 0.000 0.260 249 N C -1.830 173.748 175.510 0.114 0.000 1.152 249 N CA -1.637 51.468 53.050 0.092 0.000 0.948 249 N CB 1.279 39.811 38.487 0.074 0.000 1.111 249 N HN 0.015 nan 8.380 nan 0.000 0.485 250 P HA -0.090 nan 4.420 nan 0.000 0.221 250 P C 0.693 178.055 177.300 0.103 0.000 1.145 250 P CA 0.937 64.108 63.100 0.118 0.000 0.795 250 P CB 0.367 32.130 31.700 0.105 0.000 0.775 251 S N -0.098 115.655 115.700 0.089 0.000 2.428 251 S HA 0.071 4.380 4.470 -0.268 0.000 0.230 251 S C 2.063 176.696 174.600 0.055 0.000 1.014 251 S CA 1.024 59.259 58.200 0.059 0.000 0.957 251 S CB -0.452 62.784 63.200 0.060 0.000 0.784 251 S HN 0.232 nan 8.310 nan 0.000 0.499 252 A N 0.984 123.847 122.820 0.072 0.000 2.220 252 A HA 0.247 4.406 4.320 -0.268 0.000 0.211 252 A C 1.073 178.713 177.584 0.092 0.000 1.176 252 A CA -0.212 51.867 52.037 0.070 0.000 0.834 252 A CB -0.090 18.948 19.000 0.065 0.000 0.868 252 A HN 0.340 nan 8.150 nan 0.000 0.488 253 R N 0.428 121.001 120.500 0.123 0.000 2.623 253 R HA 0.236 4.416 4.340 -0.268 0.000 0.271 253 R C -0.014 176.361 176.300 0.125 0.000 1.043 253 R CA -0.187 56.007 56.100 0.158 0.000 1.083 253 R CB 0.167 30.596 30.300 0.215 0.000 0.974 253 R HN 0.439 nan 8.270 nan 0.000 0.436 254 I N 3.296 123.943 120.570 0.129 0.000 2.752 254 I HA -0.043 3.967 4.170 -0.268 0.000 0.287 254 I C 0.366 176.546 176.117 0.106 0.000 1.188 254 I CA 0.424 61.788 61.300 0.106 0.000 1.427 254 I CB 0.817 38.884 38.000 0.112 0.000 1.365 254 I HN 0.825 nan 8.210 nan 0.000 0.585 255 T N 4.235 118.836 114.554 0.080 0.000 2.912 255 T HA 0.379 4.569 4.350 -0.268 0.000 0.280 255 T C 1.307 176.048 174.700 0.069 0.000 0.989 255 T CA -0.707 61.439 62.100 0.076 0.000 0.995 255 T CB 1.414 70.314 68.868 0.053 0.000 1.077 255 T HN 0.537 nan 8.240 nan 0.000 0.531 256 I N 0.728 121.340 120.570 0.071 0.000 2.252 256 I HA -0.017 3.992 4.170 -0.268 0.000 0.245 256 I C -0.749 175.361 176.117 -0.013 0.000 1.102 256 I CA 0.665 61.984 61.300 0.032 0.000 1.385 256 I CB -1.304 36.721 38.000 0.042 0.000 1.064 256 I HN 0.494 nan 8.210 nan 0.000 0.414 257 P HA -0.159 nan 4.420 nan 0.000 0.218 257 P C 0.938 178.225 177.300 -0.022 0.000 1.148 257 P CA 1.465 64.562 63.100 -0.006 0.000 0.822 257 P CB -0.004 31.706 31.700 0.016 0.000 0.784 258 D N -1.389 119.010 120.400 -0.002 0.000 2.234 258 D HA -0.004 4.475 4.640 -0.268 0.000 0.205 258 D C 1.946 178.239 176.300 -0.012 0.000 0.962 258 D CA 0.638 54.641 54.000 0.006 0.000 0.855 258 D CB -0.453 40.366 40.800 0.031 0.000 0.951 258 D HN 0.186 nan 8.370 nan 0.000 0.500 259 I N 1.486 122.037 120.570 -0.032 0.000 2.286 259 I HA -0.259 3.750 4.170 -0.268 0.000 0.248 259 I C 2.348 178.258 176.117 -0.345 0.000 1.115 259 I CA 1.074 62.338 61.300 -0.061 0.000 1.392 259 I CB -0.169 37.836 38.000 0.009 0.000 1.065 259 I HN 0.039 nan 8.210 nan 0.000 0.418 260 K N 1.534 121.678 120.400 -0.428 0.000 2.442 260 K HA -0.156 4.004 4.320 -0.268 0.000 0.198 260 K C 1.530 178.030 176.600 -0.166 0.000 1.044 260 K CA 1.340 57.295 56.287 -0.552 0.000 0.948 260 K CB -0.100 32.251 32.500 -0.248 0.000 0.762 260 K HN 0.284 nan 8.250 nan 0.000 0.472 261 K N 0.921 121.281 120.400 -0.067 0.000 2.353 261 K HA 0.027 4.186 4.320 -0.268 0.000 0.195 261 K C -0.325 176.325 176.600 0.083 0.000 1.031 261 K CA -0.039 56.265 56.287 0.029 0.000 1.079 261 K CB 0.228 32.742 32.500 0.025 0.000 0.857 261 K HN 0.245 nan 8.250 nan 0.000 0.535 262 D N 1.101 121.565 120.400 0.106 0.000 2.443 262 D HA -0.059 4.420 4.640 -0.268 0.000 0.239 262 D C 1.215 177.653 176.300 0.231 0.000 1.136 262 D CA 0.113 54.224 54.000 0.185 0.000 0.879 262 D CB 0.946 41.896 40.800 0.249 0.000 1.195 262 D HN -0.044 nan 8.370 nan 0.000 0.443 263 R N 2.806 123.429 120.500 0.204 0.000 2.080 263 R HA -0.173 4.006 4.340 -0.268 0.000 0.236 263 R C 1.753 178.190 176.300 0.229 0.000 1.137 263 R CA 1.592 57.804 56.100 0.186 0.000 0.943 263 R CB -0.409 29.986 30.300 0.159 0.000 0.846 263 R HN 0.798 nan 8.270 nan 0.000 0.431 264 W N 0.330 121.705 121.300 0.125 0.000 2.358 264 W HA -0.239 4.260 4.660 -0.268 0.000 0.303 264 W C 1.850 178.468 176.519 0.165 0.000 1.208 264 W CA 1.577 58.986 57.345 0.107 0.000 1.274 264 W CB -0.673 28.825 29.460 0.064 0.000 1.138 264 W HN 0.191 nan 8.180 nan 0.000 0.515 265 Y N 1.504 121.850 120.300 0.077 0.000 2.193 265 Y HA -0.284 4.105 4.550 -0.268 0.000 0.285 265 Y C 1.921 177.814 175.900 -0.012 0.000 1.166 265 Y CA 2.432 60.536 58.100 0.006 0.000 1.181 265 Y CB -0.554 38.053 38.460 0.244 0.000 0.976 265 Y HN -0.046 nan 8.280 nan 0.000 0.520 266 N N 0.295 119.075 118.700 0.134 0.000 2.280 266 N HA 0.017 4.596 4.740 -0.268 0.000 0.192 266 N C -0.419 175.065 175.510 -0.044 0.000 1.109 266 N CA 0.210 53.289 53.050 0.049 0.000 0.855 266 N CB 0.163 38.717 38.487 0.111 0.000 0.974 266 N HN 0.295 nan 8.380 nan 0.000 0.482 267 K N 2.075 122.401 120.400 -0.123 0.000 2.339 267 K HA 0.209 4.368 4.320 -0.268 0.000 0.286 267 K C -2.473 174.048 176.600 -0.132 0.000 1.050 267 K CA -1.406 54.816 56.287 -0.108 0.000 0.956 267 K CB 0.613 33.052 32.500 -0.102 0.000 0.990 267 K HN -0.107 nan 8.250 nan 0.000 0.475 268 P HA 0.044 nan 4.420 nan 0.000 0.271 268 P C -0.274 176.985 177.300 -0.068 0.000 1.233 268 P CA 0.251 63.311 63.100 -0.067 0.000 0.764 268 P CB 0.605 32.282 31.700 -0.038 0.000 0.825 269 L N 1.717 122.888 121.223 -0.086 0.000 2.860 269 L HA 0.284 4.463 4.340 -0.268 0.000 0.251 269 L C 0.831 177.664 176.870 -0.061 0.000 1.041 269 L CA 0.113 54.912 54.840 -0.069 0.000 0.985 269 L CB 0.213 42.215 42.059 -0.094 0.000 1.656 269 L HN 0.202 nan 8.230 nan 0.000 0.526 270 K N 1.290 121.643 120.400 -0.079 0.000 2.270 270 K HA 0.364 4.523 4.320 -0.268 0.000 0.255 270 K C -0.651 175.913 176.600 -0.060 0.000 0.936 270 K CA -0.682 55.561 56.287 -0.073 0.000 0.809 270 K CB 1.544 33.982 32.500 -0.104 0.000 1.131 270 K HN -0.254 nan 8.250 nan 0.000 0.427 271 K N 1.219 121.589 120.400 -0.050 0.000 2.168 271 K HA 0.200 4.359 4.320 -0.268 0.000 0.258 271 K C 0.570 177.143 176.600 -0.045 0.000 1.010 271 K CA -0.377 55.885 56.287 -0.041 0.000 0.929 271 K CB 0.981 33.462 32.500 -0.031 0.000 0.998 271 K HN 0.858 nan 8.250 nan 0.000 0.479 272 G N 0.029 108.807 108.800 -0.037 0.000 2.683 272 G HA2 0.333 4.133 3.960 -0.268 0.000 0.260 272 G HA3 0.333 4.133 3.960 -0.268 0.000 0.260 272 G C -0.322 174.557 174.900 -0.034 0.000 1.238 272 G CA -0.242 44.836 45.100 -0.037 0.000 0.934 272 G HN 0.659 nan 8.290 nan 0.000 0.534 273 A N -0.845 121.956 122.820 -0.032 0.000 2.586 273 A HA 0.502 4.662 4.320 -0.268 0.000 0.231 273 A C 1.105 178.677 177.584 -0.019 0.000 1.055 273 A CA 0.711 52.733 52.037 -0.025 0.000 0.756 273 A CB -0.509 18.480 19.000 -0.018 0.000 0.988 273 A HN 1.664 nan 8.150 nan 0.000 0.509 274 K N 0.947 121.338 120.400 -0.015 0.000 2.419 274 K HA 0.545 4.704 4.320 -0.268 0.000 0.282 274 K C 1.008 177.604 176.600 -0.007 0.000 1.056 274 K CA 1.053 57.334 56.287 -0.011 0.000 1.035 274 K CB -1.313 31.182 32.500 -0.008 0.000 0.921 274 K HN 2.577 nan 8.250 nan 0.000 0.472 275 R N -1.106 119.390 120.500 -0.007 0.000 2.873 275 R HA 0.235 4.415 4.340 -0.268 0.000 0.281 275 R C -0.823 175.474 176.300 -0.005 0.000 0.933 275 R CA 1.551 57.648 56.100 -0.005 0.000 0.712 275 R CB -2.320 27.979 30.300 -0.003 0.000 1.780 275 R HN 2.383 nan 8.270 nan 0.000 0.488 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 276 P CB 0.000 31.696 31.700 -0.007 0.000 0.726