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 1cb5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSSGLNSEKV AALIQKLNSD PQFVLAQNVG TTHDLLDICL KRATVQRAQH DATA SEQUENCE VFQHAVPQEG KPITNQKSSG RCWIFSCLNV MRLPFMKKLN IEEFEFSQSY DATA SEQUENCE LFFWDKVERC YFFLSAFVDT AQRKEPEDGR LVQFLLMNPA NDGGQWDMLV DATA SEQUENCE NIVEKYGVIP KKCFPESYTT EATRRMNDIL NHKMREFCIR LRNLVHSGAT DATA SEQUENCE KGEISATQDV MMEEIFRVVC ICLGNPPETF TWEYRDKDKN YQKIGPITPL DATA SEQUENCE EFYREHVKPL FNMEDKICLV NDPRPQHKHN KLYTVEYLSN MVGGRKTLYN DATA SEQUENCE NQPIDFLKKM VAASIKDGEA VWFGCDVGKH FNSKLGLSDM NLYDHELVFG DATA SEQUENCE VSLKNMNKAE RLTFGESLMT HAMTFTAVSE KDDQDGAFTK WRVENSWGED DATA SEQUENCE HGHKGYLCMT DEWFSEYVYE VVVDRKHVPE EVLAVLEQEP IILPAWDPMG DATA SEQUENCE ALA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 S N 1.469 117.170 115.700 0.002 0.000 2.671 3 S HA 0.489 4.960 4.470 0.002 0.000 0.220 3 S C 0.140 174.741 174.600 0.002 0.000 0.951 3 S CA -0.024 58.177 58.200 0.002 0.000 0.932 3 S CB -0.731 62.469 63.200 0.001 0.000 0.777 3 S HN 0.573 nan 8.310 nan 0.000 0.508 4 S N 0.583 116.284 115.700 0.002 0.000 2.646 4 S HA 0.699 5.170 4.470 0.002 0.000 0.276 4 S C 0.854 175.455 174.600 0.003 0.000 1.222 4 S CA -0.261 57.941 58.200 0.002 0.000 1.014 4 S CB 1.007 64.208 63.200 0.002 0.000 0.991 4 S HN 0.793 nan 8.310 nan 0.000 0.533 5 G N 0.963 109.764 108.800 0.003 0.000 2.578 5 G HA2 -0.253 3.708 3.960 0.002 0.000 0.275 5 G HA3 -0.253 3.708 3.960 0.002 0.000 0.275 5 G C -0.392 174.510 174.900 0.004 0.000 1.271 5 G CA -0.353 44.749 45.100 0.004 0.000 0.941 5 G HN 0.729 nan 8.290 nan 0.000 0.564 6 L N 1.325 122.550 121.223 0.004 0.000 2.525 6 L HA 0.053 4.394 4.340 0.002 0.000 0.278 6 L C 1.289 178.161 176.870 0.003 0.000 1.218 6 L CA -0.236 54.607 54.840 0.004 0.000 0.878 6 L CB 0.269 42.331 42.059 0.005 0.000 1.127 6 L HN 0.683 nan 8.230 nan 0.000 0.492 7 N N 2.005 120.707 118.700 0.002 0.000 2.406 7 N HA -0.031 4.710 4.740 0.002 0.000 0.265 7 N C 0.794 176.305 175.510 0.001 0.000 1.203 7 N CA 0.133 53.183 53.050 0.001 0.000 0.945 7 N CB 1.096 39.583 38.487 0.000 0.000 1.165 7 N HN 0.593 nan 8.380 nan 0.000 0.485 8 S N 3.277 118.978 115.700 0.001 0.000 2.392 8 S HA -0.213 4.258 4.470 0.002 0.000 0.232 8 S C 1.478 176.077 174.600 -0.000 0.000 1.041 8 S CA 1.236 59.437 58.200 0.002 0.000 1.026 8 S CB -0.072 63.129 63.200 0.002 0.000 0.845 8 S HN 0.761 nan 8.310 nan 0.000 0.465 9 E N 0.910 121.110 120.200 -0.001 0.000 2.072 9 E HA -0.140 4.211 4.350 0.002 0.000 0.191 9 E C 1.994 178.591 176.600 -0.005 0.000 0.985 9 E CA 0.933 57.331 56.400 -0.003 0.000 0.801 9 E CB 0.027 29.725 29.700 -0.002 0.000 0.750 9 E HN 0.433 nan 8.360 nan 0.000 0.452 10 K N 0.017 120.414 120.400 -0.005 0.000 2.026 10 K HA -0.116 4.205 4.320 0.002 0.000 0.208 10 K C 2.186 178.780 176.600 -0.010 0.000 1.048 10 K CA 1.303 57.586 56.287 -0.007 0.000 0.929 10 K CB -0.120 32.377 32.500 -0.005 0.000 0.713 10 K HN 0.026 nan 8.250 nan 0.000 0.439 11 V N 1.654 121.564 119.914 -0.006 0.000 2.255 11 V HA -0.317 3.804 4.120 0.002 0.000 0.247 11 V C 2.410 178.498 176.094 -0.011 0.000 1.051 11 V CA 2.163 64.460 62.300 -0.006 0.000 1.018 11 V CB -0.770 31.054 31.823 0.001 0.000 0.641 11 V HN 0.403 nan 8.190 nan 0.000 0.445 12 A N -0.106 122.709 122.820 -0.008 0.000 1.865 12 A HA -0.211 4.110 4.320 0.002 0.000 0.217 12 A C 2.443 180.016 177.584 -0.019 0.000 1.191 12 A CA 2.529 54.560 52.037 -0.010 0.000 0.623 12 A CB -0.987 18.010 19.000 -0.006 0.000 0.826 12 A HN 0.623 nan 8.150 nan 0.000 0.444 13 A N -0.510 122.299 122.820 -0.019 0.000 1.883 13 A HA -0.099 4.222 4.320 0.002 0.000 0.217 13 A C 2.245 179.804 177.584 -0.041 0.000 1.186 13 A CA 1.567 53.589 52.037 -0.026 0.000 0.624 13 A CB -0.681 18.307 19.000 -0.020 0.000 0.822 13 A HN 0.561 nan 8.150 nan 0.000 0.444 14 L N -0.248 120.950 121.223 -0.043 0.000 1.970 14 L HA -0.206 4.135 4.340 0.002 0.000 0.212 14 L C 2.397 179.204 176.870 -0.104 0.000 1.071 14 L CA 1.642 56.444 54.840 -0.064 0.000 0.751 14 L CB -0.349 41.682 42.059 -0.046 0.000 0.889 14 L HN 0.335 nan 8.230 nan 0.000 0.432 15 I N -0.113 120.408 120.570 -0.083 0.000 2.194 15 I HA -0.382 3.789 4.170 0.002 0.000 0.246 15 I C 2.526 178.571 176.117 -0.119 0.000 1.093 15 I CA 1.627 62.867 61.300 -0.101 0.000 1.355 15 I CB -1.351 36.630 38.000 -0.033 0.000 1.046 15 I HN 0.554 nan 8.210 nan 0.000 0.413 16 Q N 1.083 120.838 119.800 -0.076 0.000 2.050 16 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 16 Q C 2.354 178.300 176.000 -0.090 0.000 0.980 16 Q CA 1.949 57.715 55.803 -0.062 0.000 0.840 16 Q CB 0.007 28.723 28.738 -0.037 0.000 0.898 16 Q HN 0.414 nan 8.270 nan 0.000 0.424 17 K N 0.132 120.471 120.400 -0.103 0.000 2.026 17 K HA -0.166 4.155 4.320 0.002 0.000 0.208 17 K C 2.167 178.654 176.600 -0.188 0.000 1.048 17 K CA 1.343 57.564 56.287 -0.110 0.000 0.929 17 K CB -0.175 32.270 32.500 -0.092 0.000 0.713 17 K HN 0.240 nan 8.250 nan 0.000 0.439 18 L N 1.189 122.212 121.223 -0.333 0.000 1.990 18 L HA -0.244 4.097 4.340 0.002 0.000 0.213 18 L C 1.936 178.435 176.870 -0.618 0.000 1.072 18 L CA 1.281 55.692 54.840 -0.715 0.000 0.755 18 L CB -0.654 40.659 42.059 -1.243 0.000 0.889 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 N N -0.142 118.349 118.700 -0.349 0.000 2.635 19 N HA -0.108 4.633 4.740 0.002 0.000 0.191 19 N C 1.697 177.224 175.510 0.027 0.000 1.155 19 N CA 1.280 54.318 53.050 -0.020 0.000 0.927 19 N CB -0.036 38.471 38.487 0.034 0.000 0.976 19 N HN 0.439 nan 8.380 nan 0.000 0.448 20 S N -1.378 114.306 115.700 -0.026 0.000 2.511 20 S HA 0.029 4.500 4.470 0.002 0.000 0.214 20 S C 0.371 174.987 174.600 0.026 0.000 0.997 20 S CA -0.415 57.787 58.200 0.004 0.000 0.908 20 S CB 0.453 63.644 63.200 -0.016 0.000 0.803 20 S HN -0.005 nan 8.310 nan 0.000 0.504 21 D N 3.720 124.143 120.400 0.038 0.000 2.339 21 D HA 0.268 4.909 4.640 0.002 0.000 0.241 21 D C -1.230 175.150 176.300 0.133 0.000 1.183 21 D CA -2.260 51.786 54.000 0.077 0.000 0.859 21 D CB 1.714 42.564 40.800 0.083 0.000 1.067 21 D HN 0.063 nan 8.370 nan 0.000 0.484 22 P HA -0.236 nan 4.420 nan 0.000 0.216 22 P C 1.350 178.696 177.300 0.076 0.000 1.150 22 P CA 1.167 64.312 63.100 0.075 0.000 0.843 22 P CB 0.462 32.189 31.700 0.044 0.000 0.787 23 Q N -1.054 118.794 119.800 0.080 0.000 2.084 23 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 23 Q C 2.172 178.214 176.000 0.070 0.000 0.978 23 Q CA 1.339 57.177 55.803 0.057 0.000 0.844 23 Q CB -0.671 28.102 28.738 0.059 0.000 0.898 23 Q HN 0.130 nan 8.270 nan 0.000 0.426 24 F N -0.127 119.821 119.950 -0.003 0.000 2.095 24 F HA -0.221 4.307 4.527 0.002 0.000 0.298 24 F C 1.757 177.555 175.800 -0.003 0.000 1.104 24 F CA 1.451 59.452 58.000 0.003 0.000 1.232 24 F CB -0.286 38.726 39.000 0.019 0.000 0.987 24 F HN -0.081 nan 8.300 nan 0.000 0.475 25 V N 0.605 120.578 119.914 0.098 0.000 2.343 25 V HA -0.283 3.838 4.120 0.002 0.000 0.247 25 V C 2.347 178.373 176.094 -0.113 0.000 1.051 25 V CA 1.734 64.027 62.300 -0.011 0.000 1.036 25 V CB -0.996 30.885 31.823 0.096 0.000 0.654 25 V HN 0.471 nan 8.190 nan 0.000 0.451 26 L N 1.186 122.361 121.223 -0.079 0.000 2.017 26 L HA -0.087 4.254 4.340 0.002 0.000 0.208 26 L C 2.472 179.251 176.870 -0.151 0.000 1.073 26 L CA 2.423 57.210 54.840 -0.090 0.000 0.745 26 L CB -1.073 40.948 42.059 -0.063 0.000 0.894 26 L HN 0.215 nan 8.230 nan 0.000 0.432 27 A N -1.165 121.529 122.820 -0.211 0.000 1.933 27 A HA -0.289 4.032 4.320 0.002 0.000 0.218 27 A C 2.334 179.740 177.584 -0.297 0.000 1.175 27 A CA 1.869 53.738 52.037 -0.281 0.000 0.628 27 A CB -0.689 18.107 19.000 -0.339 0.000 0.814 27 A HN 0.686 nan 8.150 nan 0.000 0.444 28 Q N -0.417 119.157 119.800 -0.377 0.000 2.119 28 Q HA -0.174 4.167 4.340 0.002 0.000 0.201 28 Q C 1.741 177.650 176.000 -0.151 0.000 0.972 28 Q CA 1.444 57.052 55.803 -0.325 0.000 0.847 28 Q CB -0.122 28.337 28.738 -0.464 0.000 0.903 28 Q HN 0.660 nan 8.270 nan 0.000 0.433 29 N N 0.068 118.698 118.700 -0.117 0.000 2.084 29 N HA -0.159 4.582 4.740 0.002 0.000 0.190 29 N C 1.884 177.391 175.510 -0.004 0.000 1.030 29 N CA 1.901 54.923 53.050 -0.047 0.000 0.849 29 N CB -0.295 38.172 38.487 -0.035 0.000 1.012 29 N HN 0.363 nan 8.380 nan 0.000 0.423 30 V N -1.951 117.945 119.914 -0.030 0.000 2.649 30 V HA 0.218 4.339 4.120 0.002 0.000 0.248 30 V C 2.193 178.341 176.094 0.091 0.000 1.054 30 V CA 1.720 64.041 62.300 0.034 0.000 1.073 30 V CB -1.145 30.590 31.823 -0.147 0.000 0.699 30 V HN 0.146 nan 8.190 nan 0.000 0.463 31 G N 1.365 110.148 108.800 -0.029 0.000 2.448 31 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 31 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 31 G C 1.614 176.538 174.900 0.040 0.000 1.127 31 G CA 1.639 46.733 45.100 -0.010 0.000 0.766 31 G HN 0.693 nan 8.290 nan 0.000 0.552 32 T N -2.113 112.454 114.554 0.022 0.000 3.081 32 T HA 0.044 4.395 4.350 0.002 0.000 0.255 32 T C 1.875 176.577 174.700 0.004 0.000 1.113 32 T CA 1.552 63.661 62.100 0.015 0.000 1.082 32 T CB 0.015 68.883 68.868 0.000 0.000 0.939 32 T HN 0.314 nan 8.240 nan 0.000 0.506 33 T N -1.717 112.850 114.554 0.021 0.000 3.091 33 T HA 0.376 4.727 4.350 0.002 0.000 0.277 33 T C -0.176 174.311 174.700 -0.355 0.000 0.996 33 T CA -0.511 61.512 62.100 -0.127 0.000 0.897 33 T CB -0.056 68.712 68.868 -0.168 0.000 1.109 33 T HN 0.505 nan 8.240 nan 0.000 0.534 34 H N 0.360 119.419 119.070 -0.018 0.000 2.985 34 H HA 0.581 5.138 4.556 0.002 0.000 0.360 34 H C -1.316 174.008 175.328 -0.007 0.000 1.221 34 H CA -1.090 54.949 56.048 -0.016 0.000 1.121 34 H CB 1.053 30.801 29.762 -0.023 0.000 1.854 34 H HN 0.151 nan 8.280 nan 0.000 0.551 35 D N 0.665 121.145 120.400 0.133 0.000 2.450 35 D HA -0.003 4.638 4.640 0.002 0.000 0.247 35 D C 1.006 177.349 176.300 0.071 0.000 1.162 35 D CA 0.119 54.162 54.000 0.072 0.000 0.879 35 D CB 0.780 41.610 40.800 0.049 0.000 1.163 35 D HN 0.448 nan 8.370 nan 0.000 0.472 36 L N 3.415 124.678 121.223 0.067 0.000 2.081 36 L HA -0.222 4.119 4.340 0.002 0.000 0.212 36 L C 2.214 179.091 176.870 0.011 0.000 1.080 36 L CA 0.831 55.725 54.840 0.089 0.000 0.754 36 L CB -0.485 41.675 42.059 0.168 0.000 0.893 36 L HN 0.654 nan 8.230 nan 0.000 0.433 37 L N -0.558 120.638 121.223 -0.046 0.000 2.046 37 L HA -0.210 4.131 4.340 0.002 0.000 0.208 37 L C 2.227 179.135 176.870 0.064 0.000 1.077 37 L CA 1.082 55.844 54.840 -0.131 0.000 0.747 37 L CB -0.666 41.308 42.059 -0.142 0.000 0.896 37 L HN 0.298 nan 8.230 nan 0.000 0.432 38 D N 0.473 120.906 120.400 0.055 0.000 2.178 38 D HA -0.154 4.487 4.640 0.002 0.000 0.201 38 D C 2.088 178.389 176.300 0.001 0.000 0.980 38 D CA 1.448 55.479 54.000 0.052 0.000 0.842 38 D CB -0.012 40.812 40.800 0.040 0.000 0.948 38 D HN 0.550 nan 8.370 nan 0.000 0.472 39 I N -2.316 118.233 120.570 -0.036 0.000 3.059 39 I HA -0.007 4.164 4.170 0.002 0.000 0.270 39 I C 1.524 177.585 176.117 -0.094 0.000 1.238 39 I CA 0.474 61.711 61.300 -0.106 0.000 1.478 39 I CB -0.150 37.757 38.000 -0.156 0.000 1.097 39 I HN -0.155 nan 8.210 nan 0.000 0.455 40 C N 1.012 120.291 119.300 -0.036 0.000 2.799 40 C HA 0.353 4.814 4.460 0.002 0.000 0.267 40 C C 1.055 176.139 174.990 0.157 0.000 1.257 40 C CA -0.620 58.388 59.018 -0.017 0.000 1.702 40 C CB -1.054 26.591 27.740 -0.158 0.000 1.934 40 C HN 0.460 nan 8.230 nan 0.000 0.594 41 L N 2.522 123.852 121.223 0.179 0.000 2.534 41 L HA 0.100 4.441 4.340 0.002 0.000 0.271 41 L C 0.507 177.370 176.870 -0.011 0.000 1.178 41 L CA 0.712 55.598 54.840 0.076 0.000 0.907 41 L CB -0.220 41.873 42.059 0.056 0.000 1.164 41 L HN 0.157 nan 8.230 nan 0.000 0.482 42 K N 4.012 124.380 120.400 -0.053 0.000 2.273 42 K HA 0.088 4.409 4.320 0.002 0.000 0.287 42 K C 1.156 177.732 176.600 -0.039 0.000 1.089 42 K CA -0.441 55.828 56.287 -0.031 0.000 0.909 42 K CB 0.578 33.071 32.500 -0.012 0.000 1.123 42 K HN 0.595 nan 8.250 nan 0.000 0.473 43 R N 4.201 124.683 120.500 -0.030 0.000 2.113 43 R HA -0.211 4.130 4.340 0.002 0.000 0.244 43 R C 1.629 177.916 176.300 -0.023 0.000 1.142 43 R CA 2.390 58.474 56.100 -0.027 0.000 0.953 43 R CB -0.702 29.584 30.300 -0.023 0.000 0.860 43 R HN 0.797 nan 8.270 nan 0.000 0.438 44 A N -1.054 121.756 122.820 -0.017 0.000 1.917 44 A HA -0.206 4.115 4.320 0.002 0.000 0.219 44 A C 2.260 179.835 177.584 -0.015 0.000 1.182 44 A CA 2.307 54.337 52.037 -0.012 0.000 0.633 44 A CB -1.107 17.890 19.000 -0.005 0.000 0.819 44 A HN 0.512 nan 8.150 nan 0.000 0.448 45 T N -0.595 113.948 114.554 -0.018 0.000 2.737 45 T HA -0.087 4.264 4.350 0.002 0.000 0.265 45 T C 1.900 176.581 174.700 -0.031 0.000 1.038 45 T CA 1.462 63.549 62.100 -0.021 0.000 1.144 45 T CB -0.431 68.421 68.868 -0.026 0.000 0.866 45 T HN 0.158 nan 8.240 nan 0.000 0.434 46 V N 1.694 121.585 119.914 -0.039 0.000 2.287 46 V HA -0.235 3.886 4.120 0.002 0.000 0.248 46 V C 2.667 178.751 176.094 -0.018 0.000 1.053 46 V CA 1.931 64.212 62.300 -0.031 0.000 1.027 46 V CB -0.712 31.090 31.823 -0.034 0.000 0.646 46 V HN 0.512 nan 8.190 nan 0.000 0.447 47 Q N -0.019 119.770 119.800 -0.018 0.000 2.135 47 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 47 Q C 2.267 178.255 176.000 -0.020 0.000 0.981 47 Q CA 1.754 57.548 55.803 -0.015 0.000 0.856 47 Q CB -0.016 28.713 28.738 -0.015 0.000 0.902 47 Q HN 0.573 nan 8.270 nan 0.000 0.425 48 R N -0.273 120.211 120.500 -0.027 0.000 2.297 48 R HA 0.219 4.560 4.340 0.002 0.000 0.197 48 R C 0.257 176.523 176.300 -0.058 0.000 0.943 48 R CA 0.175 56.253 56.100 -0.037 0.000 1.038 48 R CB 0.309 30.590 30.300 -0.032 0.000 0.957 48 R HN 0.098 nan 8.270 nan 0.000 0.484 49 A N 1.651 124.438 122.820 -0.056 0.000 2.450 49 A HA 0.142 4.463 4.320 0.002 0.000 0.255 49 A C -0.354 177.164 177.584 -0.111 0.000 1.096 49 A CA 0.167 52.146 52.037 -0.097 0.000 0.778 49 A CB 0.326 19.283 19.000 -0.072 0.000 1.031 49 A HN 0.195 nan 8.150 nan 0.000 0.494 50 Q N 0.932 120.605 119.800 -0.213 0.000 2.323 50 Q HA 0.304 4.645 4.340 0.002 0.000 0.271 50 Q C -1.479 174.293 176.000 -0.380 0.000 1.048 50 Q CA -0.554 55.127 55.803 -0.204 0.000 0.792 50 Q CB 1.844 30.469 28.738 -0.188 0.000 1.280 50 Q HN 0.866 nan 8.270 nan 0.000 0.441 51 H N 0.799 119.699 119.070 -0.283 0.000 2.640 51 H HA 0.310 4.867 4.556 0.002 0.000 0.220 51 H C -0.745 174.474 175.328 -0.182 0.000 1.852 51 H CA 0.041 55.940 56.048 -0.247 0.000 1.275 51 H CB 0.042 29.527 29.762 -0.461 0.000 1.675 51 H HN 0.108 nan 8.280 nan 0.000 0.523 52 V N 1.567 121.212 119.914 -0.448 0.000 2.789 52 V HA 0.448 4.569 4.120 0.002 0.000 0.311 52 V C -0.732 174.928 176.094 -0.723 0.000 1.073 52 V CA -0.964 61.165 62.300 -0.286 0.000 0.921 52 V CB 1.810 33.519 31.823 -0.190 0.000 1.009 52 V HN 0.198 nan 8.190 nan 0.000 0.426 53 F N 0.849 120.770 119.950 -0.049 0.000 2.588 53 F HA 0.485 5.013 4.527 0.002 0.000 0.310 53 F C 1.099 176.841 175.800 -0.098 0.000 1.082 53 F CA -0.770 57.192 58.000 -0.063 0.000 0.929 53 F CB 2.135 41.117 39.000 -0.031 0.000 1.254 53 F HN 0.432 nan 8.300 nan 0.000 0.455 54 Q N 0.076 119.880 119.800 0.007 0.000 1.993 54 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 54 Q C -0.432 175.343 176.000 -0.374 0.000 0.984 54 Q CA 1.509 57.175 55.803 -0.228 0.000 0.837 54 Q CB -0.109 28.440 28.738 -0.315 0.000 0.902 54 Q HN 0.571 nan 8.270 nan 0.000 0.423 55 H N -1.011 118.097 119.070 0.065 0.000 2.551 55 H HA 0.612 5.169 4.556 0.002 0.000 0.321 55 H C -1.168 174.190 175.328 0.050 0.000 1.028 55 H CA -0.421 55.655 56.048 0.046 0.000 1.215 55 H CB 1.594 31.368 29.762 0.020 0.000 1.414 55 H HN 0.230 nan 8.280 nan 0.000 0.480 56 A N 2.709 125.611 122.820 0.136 0.000 2.384 56 A HA 0.578 4.899 4.320 0.002 0.000 0.312 56 A C -0.427 177.219 177.584 0.104 0.000 1.113 56 A CA -0.822 51.275 52.037 0.099 0.000 0.779 56 A CB 1.331 20.377 19.000 0.078 0.000 1.307 56 A HN 0.555 nan 8.150 nan 0.000 0.436 57 V N 2.481 122.456 119.914 0.102 0.000 2.963 57 V HA 0.183 4.304 4.120 0.002 0.000 0.306 57 V C -0.859 175.293 176.094 0.098 0.000 1.077 57 V CA -0.929 61.438 62.300 0.111 0.000 1.124 57 V CB 1.130 33.031 31.823 0.129 0.000 0.987 57 V HN 0.905 nan 8.190 nan 0.000 0.487 58 P HA -0.151 nan 4.420 nan 0.000 0.216 58 P C 0.007 177.353 177.300 0.077 0.000 1.153 58 P CA 1.238 64.387 63.100 0.082 0.000 0.858 58 P CB 0.307 32.056 31.700 0.082 0.000 0.789 59 Q N -0.507 119.345 119.800 0.087 0.000 2.271 59 Q HA 0.267 4.608 4.340 0.002 0.000 0.268 59 Q C -1.169 174.894 176.000 0.104 0.000 1.021 59 Q CA -0.439 55.415 55.803 0.085 0.000 0.802 59 Q CB 1.776 30.562 28.738 0.081 0.000 1.282 59 Q HN -0.004 nan 8.270 nan 0.000 0.431 60 E N 1.348 121.609 120.200 0.103 0.000 2.319 60 E HA 0.528 4.879 4.350 0.002 0.000 0.268 60 E C -0.013 176.681 176.600 0.157 0.000 1.050 60 E CA -0.506 55.983 56.400 0.148 0.000 0.878 60 E CB 0.883 30.666 29.700 0.140 0.000 1.066 60 E HN 0.784 nan 8.360 nan 0.000 0.406 61 G N 1.674 110.587 108.800 0.189 0.000 2.544 61 G HA2 0.162 4.123 3.960 0.002 0.000 0.242 61 G HA3 0.162 4.123 3.960 0.002 0.000 0.242 61 G C -0.443 174.552 174.900 0.159 0.000 1.247 61 G CA -0.145 45.054 45.100 0.166 0.000 0.840 61 G HN 0.306 nan 8.290 nan 0.000 0.578 62 K N 1.883 122.363 120.400 0.132 0.000 2.535 62 K HA 0.336 4.657 4.320 0.002 0.000 0.251 62 K C -2.680 173.976 176.600 0.093 0.000 0.942 62 K CA -1.437 54.918 56.287 0.113 0.000 0.798 62 K CB 3.336 35.898 32.500 0.103 0.000 1.267 62 K HN 0.320 nan 8.250 nan 0.000 0.434 63 P HA 0.278 nan 4.420 nan 0.000 0.282 63 P C -0.288 177.062 177.300 0.085 0.000 1.287 63 P CA -0.699 62.445 63.100 0.073 0.000 0.792 63 P CB 0.513 32.244 31.700 0.050 0.000 1.163 64 I N 0.179 120.806 120.570 0.095 0.000 2.692 64 I HA 0.088 4.259 4.170 0.002 0.000 0.284 64 I C 1.372 177.534 176.117 0.075 0.000 1.159 64 I CA 0.453 61.808 61.300 0.093 0.000 1.423 64 I CB -0.569 37.492 38.000 0.101 0.000 1.380 64 I HN 0.425 nan 8.210 nan 0.000 0.580 65 T N 2.492 117.095 114.554 0.082 0.000 2.927 65 T HA 0.424 4.775 4.350 0.002 0.000 0.281 65 T C -0.080 174.657 174.700 0.062 0.000 0.998 65 T CA -0.821 61.369 62.100 0.151 0.000 1.019 65 T CB 1.981 71.056 68.868 0.345 0.000 1.061 65 T HN 0.550 nan 8.240 nan 0.000 0.518 66 N N 0.793 119.516 118.700 0.038 0.000 2.571 66 N HA 0.123 4.864 4.740 0.002 0.000 0.286 66 N C 0.667 175.934 175.510 -0.404 0.000 1.138 66 N CA -0.572 52.392 53.050 -0.142 0.000 0.859 66 N CB 2.066 40.523 38.487 -0.050 0.000 1.414 66 N HN 0.929 nan 8.380 nan 0.000 0.529 67 Q N 2.124 121.420 119.800 -0.840 0.000 2.369 67 Q HA 0.033 4.374 4.340 0.002 0.000 0.206 67 Q C -0.032 175.724 176.000 -0.407 0.000 0.963 67 Q CA 0.634 55.828 55.803 -1.016 0.000 0.894 67 Q CB 0.113 28.238 28.738 -1.022 0.000 0.965 67 Q HN 0.547 nan 8.270 nan 0.000 0.475 68 K N -0.142 120.079 120.400 -0.298 0.000 1.898 68 K HA -0.194 4.127 4.320 0.002 0.000 0.256 68 K C -0.238 176.208 176.600 -0.257 0.000 1.652 68 K CA 1.286 57.423 56.287 -0.248 0.000 0.589 68 K CB -1.584 30.790 32.500 -0.210 0.000 0.785 68 K HN 0.176 nan 8.250 nan 0.000 0.824 69 S N 1.726 117.289 115.700 -0.228 0.000 4.085 69 S HA 0.193 4.664 4.470 0.002 0.000 0.189 69 S C -0.356 174.141 174.600 -0.170 0.000 1.392 69 S CA 0.234 58.314 58.200 -0.200 0.000 0.972 69 S CB -0.596 62.497 63.200 -0.178 0.000 1.482 69 S HN 0.453 nan 8.310 nan 0.000 0.446 70 S N -0.380 115.221 115.700 -0.165 0.000 2.625 70 S HA 0.678 5.149 4.470 0.002 0.000 0.271 70 S C 0.165 174.743 174.600 -0.036 0.000 1.161 70 S CA -0.734 57.393 58.200 -0.123 0.000 0.820 70 S CB 1.289 64.349 63.200 -0.234 0.000 1.137 70 S HN 0.276 nan 8.310 nan 0.000 0.470 71 G N -0.056 108.787 108.800 0.072 0.000 3.702 71 G HA2 0.229 4.190 3.960 0.002 0.000 0.288 71 G HA3 0.229 4.190 3.960 0.002 0.000 0.288 71 G C 0.463 175.575 174.900 0.353 0.000 1.193 71 G CA -0.671 44.541 45.100 0.188 0.000 0.952 71 G HN 0.677 nan 8.290 nan 0.000 0.544 72 R N -0.097 120.540 120.500 0.228 0.000 2.340 72 R HA 0.045 4.386 4.340 0.002 0.000 0.215 72 R C 1.931 178.399 176.300 0.280 0.000 1.017 72 R CA 0.090 56.348 56.100 0.264 0.000 1.111 72 R CB -0.661 29.764 30.300 0.209 0.000 1.049 72 R HN 0.544 nan 8.270 nan 0.000 0.490 73 C N 0.897 120.373 119.300 0.293 0.000 2.318 73 C HA -0.207 4.254 4.460 0.002 0.000 0.272 73 C C 2.603 177.676 174.990 0.138 0.000 1.156 73 C CA 0.823 59.921 59.018 0.134 0.000 1.783 73 C CB -1.560 26.242 27.740 0.103 0.000 2.023 73 C HN 0.766 nan 8.230 nan 0.000 0.437 74 W N 2.202 123.534 121.300 0.054 0.000 2.325 74 W HA -0.092 4.569 4.660 0.002 0.000 0.299 74 W C 1.892 178.670 176.519 0.431 0.000 1.215 74 W CA 1.251 58.753 57.345 0.262 0.000 1.244 74 W CB -1.670 28.037 29.460 0.412 0.000 1.140 74 W HN 0.362 nan 8.180 nan 0.000 0.523 75 I N -0.249 120.054 120.570 -0.445 0.000 2.233 75 I HA -0.232 3.939 4.170 0.002 0.000 0.243 75 I C 2.635 178.681 176.117 -0.118 0.000 1.093 75 I CA 1.399 62.422 61.300 -0.462 0.000 1.380 75 I CB -0.764 36.843 38.000 -0.655 0.000 1.067 75 I HN -0.267 nan 8.210 nan 0.000 0.413 76 F N 0.623 120.490 119.950 -0.138 0.000 2.095 76 F HA -0.280 4.248 4.527 0.002 0.000 0.298 76 F C 3.011 178.793 175.800 -0.029 0.000 1.104 76 F CA 1.953 59.906 58.000 -0.079 0.000 1.232 76 F CB -0.905 38.039 39.000 -0.093 0.000 0.987 76 F HN -0.005 nan 8.300 nan 0.000 0.475 77 S N -0.910 114.879 115.700 0.148 0.000 2.359 77 S HA -0.283 4.188 4.470 0.002 0.000 0.224 77 S C 2.457 177.272 174.600 0.359 0.000 1.035 77 S CA 1.601 59.853 58.200 0.087 0.000 1.018 77 S CB -1.015 62.017 63.200 -0.280 0.000 0.876 77 S HN 0.583 nan 8.310 nan 0.000 0.448 78 C N 1.414 121.047 119.300 0.556 0.000 2.413 78 C HA 0.005 4.466 4.460 0.002 0.000 0.277 78 C C 2.463 177.546 174.990 0.155 0.000 1.228 78 C CA 1.117 60.405 59.018 0.449 0.000 1.731 78 C CB -1.724 26.144 27.740 0.213 0.000 2.042 78 C HN 0.695 nan 8.230 nan 0.000 0.468 79 L N 1.317 122.566 121.223 0.043 0.000 2.456 79 L HA -0.053 4.288 4.340 0.002 0.000 0.224 79 L C 2.112 179.051 176.870 0.115 0.000 1.148 79 L CA 0.926 55.777 54.840 0.019 0.000 0.825 79 L CB -0.767 41.276 42.059 -0.028 0.000 0.937 79 L HN 0.490 nan 8.230 nan 0.000 0.450 80 N N -0.603 118.157 118.700 0.099 0.000 2.333 80 N HA -0.061 4.680 4.740 0.002 0.000 0.178 80 N C 1.859 177.421 175.510 0.085 0.000 1.018 80 N CA 0.816 53.927 53.050 0.103 0.000 0.882 80 N CB 0.121 38.658 38.487 0.083 0.000 0.984 80 N HN 0.085 nan 8.380 nan 0.000 0.434 81 V N 1.428 121.374 119.914 0.052 0.000 2.346 81 V HA -0.086 4.035 4.120 0.002 0.000 0.244 81 V C 2.383 178.289 176.094 -0.313 0.000 1.037 81 V CA 1.126 63.408 62.300 -0.028 0.000 1.029 81 V CB -0.441 31.427 31.823 0.076 0.000 0.663 81 V HN 0.276 nan 8.190 nan 0.000 0.454 82 M N 1.075 120.345 119.600 -0.550 0.000 2.149 82 M HA -0.241 4.240 4.480 0.002 0.000 0.261 82 M C 2.426 178.758 176.300 0.054 0.000 1.064 82 M CA 2.083 56.975 55.300 -0.681 0.000 1.102 82 M CB -0.230 32.075 32.600 -0.491 0.000 1.369 82 M HN 0.440 nan 8.290 nan 0.000 0.408 83 R N 0.152 120.830 120.500 0.297 0.000 2.189 83 R HA -0.056 4.285 4.340 0.002 0.000 0.218 83 R C 1.790 178.257 176.300 0.279 0.000 1.074 83 R CA 1.076 57.426 56.100 0.417 0.000 0.991 83 R CB -0.845 29.655 30.300 0.334 0.000 0.883 83 R HN 0.399 nan 8.270 nan 0.000 0.457 84 L N 0.847 122.176 121.223 0.177 0.000 1.994 84 L HA -0.056 4.285 4.340 0.002 0.000 0.208 84 L C -0.421 176.545 176.870 0.160 0.000 1.071 84 L CA 1.370 56.303 54.840 0.154 0.000 0.745 84 L CB -1.386 40.752 42.059 0.132 0.000 0.892 84 L HN 0.193 nan 8.230 nan 0.000 0.431 85 P HA -0.193 nan 4.420 nan 0.000 0.216 85 P C 1.606 179.022 177.300 0.192 0.000 1.153 85 P CA 1.221 64.434 63.100 0.190 0.000 0.848 85 P CB -0.065 31.785 31.700 0.249 0.000 0.787 86 F N -0.050 119.955 119.950 0.091 0.000 2.095 86 F HA -0.193 4.335 4.527 0.001 0.000 0.298 86 F C 2.143 177.903 175.800 -0.066 0.000 1.104 86 F CA 1.757 59.778 58.000 0.036 0.000 1.232 86 F CB -0.727 38.327 39.000 0.090 0.000 0.987 86 F HN -0.231 nan 8.300 nan 0.000 0.475 87 M N -0.108 119.482 119.600 -0.016 0.000 2.175 87 M HA -0.192 4.289 4.480 0.002 0.000 0.264 87 M C 2.310 178.547 176.300 -0.105 0.000 1.063 87 M CA 1.663 56.885 55.300 -0.129 0.000 1.119 87 M CB -0.454 32.173 32.600 0.046 0.000 1.377 87 M HN 0.086 nan 8.290 nan 0.000 0.415 88 K N 0.415 120.800 120.400 -0.025 0.000 2.097 88 K HA -0.170 4.151 4.320 0.002 0.000 0.205 88 K C 2.189 178.764 176.600 -0.042 0.000 1.050 88 K CA 1.087 57.370 56.287 -0.006 0.000 0.938 88 K CB 0.073 32.596 32.500 0.039 0.000 0.718 88 K HN -0.006 nan 8.250 nan 0.000 0.442 89 K N 1.094 121.449 120.400 -0.076 0.000 2.057 89 K HA -0.057 4.264 4.320 0.002 0.000 0.206 89 K C 1.845 178.361 176.600 -0.140 0.000 1.050 89 K CA 1.109 57.344 56.287 -0.087 0.000 0.935 89 K CB -0.097 32.357 32.500 -0.076 0.000 0.715 89 K HN 0.252 nan 8.250 nan 0.000 0.439 90 L N 0.714 121.769 121.223 -0.280 0.000 2.591 90 L HA 0.060 4.401 4.340 0.002 0.000 0.228 90 L C 0.481 177.285 176.870 -0.109 0.000 1.133 90 L CA 0.054 54.748 54.840 -0.243 0.000 0.880 90 L CB -0.548 41.215 42.059 -0.493 0.000 1.033 90 L HN 0.422 nan 8.230 nan 0.000 0.450 91 N N 1.906 120.555 118.700 -0.085 0.000 2.714 91 N HA -0.191 4.550 4.740 0.002 0.000 0.253 91 N C -0.384 175.128 175.510 0.003 0.000 1.024 91 N CA 0.003 53.040 53.050 -0.022 0.000 0.726 91 N CB -0.683 37.805 38.487 0.001 0.000 0.908 91 N HN 0.491 nan 8.380 nan 0.000 0.542 92 I N -2.590 117.968 120.570 -0.020 0.000 2.530 92 I HA 0.415 4.586 4.170 0.002 0.000 0.297 92 I C 1.049 177.203 176.117 0.062 0.000 1.011 92 I CA -1.058 60.261 61.300 0.033 0.000 1.107 92 I CB 1.847 39.848 38.000 0.001 0.000 1.285 92 I HN -0.152 nan 8.210 nan 0.000 0.436 93 E N 3.352 123.606 120.200 0.089 0.000 2.046 93 E HA -0.004 4.347 4.350 0.002 0.000 0.190 93 E C -0.134 176.534 176.600 0.114 0.000 0.982 93 E CA 1.385 57.840 56.400 0.091 0.000 0.800 93 E CB 0.224 29.975 29.700 0.084 0.000 0.756 93 E HN 0.723 nan 8.360 nan 0.000 0.449 94 E N -0.847 119.440 120.200 0.145 0.000 2.248 94 E HA 0.514 4.865 4.350 0.002 0.000 0.267 94 E C -1.193 175.559 176.600 0.254 0.000 0.877 94 E CA -0.498 55.998 56.400 0.159 0.000 0.759 94 E CB 2.299 32.069 29.700 0.116 0.000 1.182 94 E HN -0.106 nan 8.360 nan 0.000 0.418 95 F N 0.909 120.864 119.950 0.009 0.000 2.744 95 F HA 0.341 4.869 4.527 0.001 0.000 0.311 95 F C -1.770 173.948 175.800 -0.137 0.000 1.144 95 F CA -0.320 57.645 58.000 -0.057 0.000 0.938 95 F CB 1.738 40.704 39.000 -0.056 0.000 1.292 95 F HN 0.377 nan 8.300 nan 0.000 0.444 96 E N 3.335 122.689 120.200 -1.410 0.000 2.335 96 E HA 0.325 4.676 4.350 0.002 0.000 0.280 96 E C -1.753 173.968 176.600 -1.465 0.000 0.918 96 E CA -0.708 55.091 56.400 -1.001 0.000 0.765 96 E CB 2.541 31.934 29.700 -0.511 0.000 1.218 96 E HN 0.411 nan 8.360 nan 0.000 0.425 97 F N 1.007 120.555 119.950 -0.669 0.000 2.375 97 F HA 0.137 4.665 4.527 0.002 0.000 0.333 97 F C 1.289 176.838 175.800 -0.419 0.000 1.104 97 F CA -0.367 57.352 58.000 -0.469 0.000 1.149 97 F CB 1.436 40.306 39.000 -0.217 0.000 1.190 97 F HN 0.239 nan 8.300 nan 0.000 0.533 98 S N 2.324 117.938 115.700 -0.143 0.000 2.507 98 S HA -0.017 4.454 4.470 0.002 0.000 0.299 98 S C 0.800 175.361 174.600 -0.066 0.000 1.214 98 S CA -0.548 57.591 58.200 -0.101 0.000 1.137 98 S CB 0.308 63.525 63.200 0.029 0.000 1.009 98 S HN 0.669 nan 8.310 nan 0.000 0.512 99 Q N 3.269 122.921 119.800 -0.248 0.000 2.230 99 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 99 Q C 2.334 178.288 176.000 -0.076 0.000 0.963 99 Q CA 1.523 57.101 55.803 -0.375 0.000 0.866 99 Q CB -0.141 27.959 28.738 -1.064 0.000 0.931 99 Q HN 0.926 nan 8.270 nan 0.000 0.452 100 S N -0.943 114.785 115.700 0.047 0.000 2.428 100 S HA -0.155 4.316 4.470 0.002 0.000 0.230 100 S C 1.785 176.656 174.600 0.452 0.000 1.014 100 S CA 0.461 58.801 58.200 0.235 0.000 0.957 100 S CB -0.475 62.786 63.200 0.101 0.000 0.784 100 S HN 0.472 nan 8.310 nan 0.000 0.499 101 Y N 2.618 123.094 120.300 0.294 0.000 2.114 101 Y HA 0.029 4.580 4.550 0.002 0.000 0.284 101 Y C 2.006 177.949 175.900 0.073 0.000 1.143 101 Y CA 1.460 59.619 58.100 0.098 0.000 1.135 101 Y CB -0.492 37.961 38.460 -0.012 0.000 0.980 101 Y HN 0.198 nan 8.280 nan 0.000 0.499 102 L N -1.323 119.917 121.223 0.029 0.000 2.093 102 L HA -0.197 4.144 4.340 0.002 0.000 0.208 102 L C 2.360 179.190 176.870 -0.066 0.000 1.085 102 L CA 1.422 56.210 54.840 -0.086 0.000 0.755 102 L CB -0.857 41.128 42.059 -0.125 0.000 0.904 102 L HN 0.273 nan 8.230 nan 0.000 0.435 103 F N 0.715 120.594 119.950 -0.119 0.000 2.126 103 F HA -0.313 4.214 4.527 0.001 0.000 0.299 103 F C 2.361 178.110 175.800 -0.085 0.000 1.096 103 F CA 1.419 59.377 58.000 -0.070 0.000 1.255 103 F CB -0.483 38.512 39.000 -0.009 0.000 0.997 103 F HN -0.022 nan 8.300 nan 0.000 0.479 104 F N -0.398 119.362 119.950 -0.316 0.000 2.046 104 F HA -0.229 4.299 4.527 0.002 0.000 0.297 104 F C 2.030 177.397 175.800 -0.722 0.000 1.123 104 F CA 2.210 59.860 58.000 -0.582 0.000 1.199 104 F CB -0.999 37.597 39.000 -0.672 0.000 0.972 104 F HN 0.020 nan 8.300 nan 0.000 0.474 105 W N 1.021 122.115 121.300 -0.342 0.000 2.358 105 W HA -0.230 4.431 4.660 0.001 0.000 0.303 105 W C 2.659 178.904 176.519 -0.457 0.000 1.208 105 W CA 1.197 58.202 57.345 -0.567 0.000 1.274 105 W CB -0.638 28.235 29.460 -0.978 0.000 1.138 105 W HN 0.158 nan 8.180 nan 0.000 0.515 106 D N 0.967 121.294 120.400 -0.122 0.000 2.149 106 D HA -0.229 4.412 4.640 0.002 0.000 0.198 106 D C 1.911 178.117 176.300 -0.156 0.000 0.990 106 D CA 1.416 55.390 54.000 -0.043 0.000 0.839 106 D CB 0.005 40.859 40.800 0.091 0.000 0.948 106 D HN 0.036 nan 8.370 nan 0.000 0.460 107 K N 0.643 120.786 120.400 -0.428 0.000 2.025 107 K HA -0.125 4.196 4.320 0.002 0.000 0.207 107 K C 2.274 178.638 176.600 -0.394 0.000 1.049 107 K CA 1.748 57.744 56.287 -0.485 0.000 0.933 107 K CB -0.576 31.458 32.500 -0.776 0.000 0.714 107 K HN 0.200 nan 8.250 nan 0.000 0.438 108 V N -1.205 118.376 119.914 -0.556 0.000 2.379 108 V HA -0.088 4.033 4.120 0.002 0.000 0.245 108 V C 1.927 177.995 176.094 -0.043 0.000 1.044 108 V CA 1.445 63.468 62.300 -0.462 0.000 1.036 108 V CB -0.545 30.721 31.823 -0.929 0.000 0.664 108 V HN 0.160 nan 8.190 nan 0.000 0.453 109 E N 0.978 121.208 120.200 0.050 0.000 2.051 109 E HA -0.221 4.130 4.350 0.002 0.000 0.192 109 E C 2.372 179.124 176.600 0.253 0.000 0.991 109 E CA 1.819 58.350 56.400 0.218 0.000 0.799 109 E CB -0.368 29.460 29.700 0.213 0.000 0.748 109 E HN 0.678 nan 8.360 nan 0.000 0.449 110 R N 0.408 121.008 120.500 0.166 0.000 2.120 110 R HA -0.112 4.229 4.340 0.002 0.000 0.234 110 R C 2.347 178.873 176.300 0.377 0.000 1.123 110 R CA 1.428 57.686 56.100 0.264 0.000 0.975 110 R CB -0.269 30.136 30.300 0.175 0.000 0.866 110 R HN 0.155 nan 8.270 nan 0.000 0.446 111 C N -0.155 119.271 119.300 0.211 0.000 2.446 111 C HA -0.088 4.373 4.460 0.002 0.000 0.277 111 C C 2.380 177.547 174.990 0.296 0.000 1.275 111 C CA 0.424 59.566 59.018 0.206 0.000 1.727 111 C CB -1.131 26.669 27.740 0.100 0.000 2.010 111 C HN 0.582 nan 8.230 nan 0.000 0.486 112 Y N 0.859 121.263 120.300 0.172 0.000 2.128 112 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 112 Y C 2.216 178.197 175.900 0.135 0.000 1.154 112 Y CA 1.784 59.978 58.100 0.157 0.000 1.149 112 Y CB -1.067 37.498 38.460 0.175 0.000 0.976 112 Y HN 0.387 nan 8.280 nan 0.000 0.505 113 F N -0.381 119.583 119.950 0.022 0.000 2.120 113 F HA -0.285 4.243 4.527 0.002 0.000 0.300 113 F C 1.875 177.511 175.800 -0.273 0.000 1.095 113 F CA 1.863 59.773 58.000 -0.150 0.000 1.249 113 F CB -0.983 37.978 39.000 -0.064 0.000 0.995 113 F HN 0.047 nan 8.300 nan 0.000 0.480 114 F N 0.274 120.021 119.950 -0.338 0.000 2.234 114 F HA -0.136 4.392 4.527 0.002 0.000 0.299 114 F C 2.147 177.300 175.800 -1.079 0.000 1.087 114 F CA 1.120 58.673 58.000 -0.745 0.000 1.340 114 F CB -0.603 38.073 39.000 -0.540 0.000 1.031 114 F HN -0.043 nan 8.300 nan 0.000 0.500 115 L N -0.670 120.311 121.223 -0.403 0.000 2.083 115 L HA -0.218 4.123 4.340 0.002 0.000 0.209 115 L C 2.624 179.323 176.870 -0.285 0.000 1.083 115 L CA 1.586 56.307 54.840 -0.198 0.000 0.752 115 L CB -0.932 41.135 42.059 0.013 0.000 0.899 115 L HN 0.232 nan 8.230 nan 0.000 0.433 116 S N -0.010 115.412 115.700 -0.465 0.000 2.406 116 S HA -0.067 4.404 4.470 0.002 0.000 0.228 116 S C 2.112 176.470 174.600 -0.402 0.000 1.020 116 S CA 0.677 58.629 58.200 -0.413 0.000 0.965 116 S CB -0.129 62.779 63.200 -0.487 0.000 0.798 116 S HN 0.319 nan 8.310 nan 0.000 0.488 117 A N 0.857 123.283 122.820 -0.657 0.000 1.968 117 A HA 0.203 4.524 4.320 0.002 0.000 0.217 117 A C 1.805 179.221 177.584 -0.280 0.000 1.169 117 A CA 0.992 52.688 52.037 -0.568 0.000 0.638 117 A CB -0.879 17.549 19.000 -0.953 0.000 0.812 117 A HN 0.528 nan 8.150 nan 0.000 0.446 118 F N -0.026 119.815 119.950 -0.182 0.000 2.146 118 F HA -0.104 4.424 4.527 0.002 0.000 0.298 118 F C 2.482 178.238 175.800 -0.075 0.000 1.096 118 F CA 0.777 58.722 58.000 -0.092 0.000 1.275 118 F CB -1.163 37.825 39.000 -0.019 0.000 1.008 118 F HN 0.024 nan 8.300 nan 0.000 0.480 119 V N 0.059 120.031 119.914 0.096 0.000 2.261 119 V HA -0.284 3.837 4.120 0.002 0.000 0.246 119 V C 2.384 178.492 176.094 0.023 0.000 1.047 119 V CA 2.163 64.490 62.300 0.044 0.000 1.015 119 V CB -0.564 31.257 31.823 -0.003 0.000 0.642 119 V HN 0.323 nan 8.190 nan 0.000 0.446 120 D N 0.533 120.929 120.400 -0.007 0.000 2.108 120 D HA -0.233 4.408 4.640 0.002 0.000 0.190 120 D C 2.248 178.581 176.300 0.055 0.000 0.995 120 D CA 2.714 56.731 54.000 0.028 0.000 0.834 120 D CB -0.152 40.689 40.800 0.068 0.000 0.967 120 D HN 0.582 nan 8.370 nan 0.000 0.446 121 T N -0.722 113.853 114.554 0.035 0.000 2.822 121 T HA -0.117 4.234 4.350 0.002 0.000 0.270 121 T C 2.035 176.764 174.700 0.049 0.000 1.064 121 T CA 1.947 64.067 62.100 0.033 0.000 1.131 121 T CB -0.477 68.367 68.868 -0.040 0.000 0.858 121 T HN 0.212 nan 8.240 nan 0.000 0.483 122 A N 1.807 124.658 122.820 0.052 0.000 1.855 122 A HA -0.092 4.229 4.320 0.002 0.000 0.215 122 A C 2.504 180.116 177.584 0.047 0.000 1.191 122 A CA 1.530 53.599 52.037 0.054 0.000 0.613 122 A CB -0.818 18.218 19.000 0.060 0.000 0.829 122 A HN 0.642 nan 8.150 nan 0.000 0.442 123 Q N -0.607 119.216 119.800 0.039 0.000 2.135 123 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 123 Q C 1.875 177.893 176.000 0.029 0.000 0.981 123 Q CA 1.369 57.188 55.803 0.027 0.000 0.856 123 Q CB -0.190 28.560 28.738 0.020 0.000 0.902 123 Q HN 0.557 nan 8.270 nan 0.000 0.425 124 R N 0.936 121.462 120.500 0.043 0.000 2.346 124 R HA 0.013 4.354 4.340 0.002 0.000 0.199 124 R C -0.188 176.139 176.300 0.045 0.000 1.015 124 R CA 0.148 56.276 56.100 0.048 0.000 1.058 124 R CB -0.008 30.335 30.300 0.072 0.000 0.921 124 R HN 0.129 nan 8.270 nan 0.000 0.475 125 K N 1.471 121.896 120.400 0.042 0.000 3.278 125 K HA -0.164 4.157 4.320 0.002 0.000 0.270 125 K C -0.837 175.792 176.600 0.048 0.000 0.955 125 K CA 0.645 56.958 56.287 0.043 0.000 0.723 125 K CB -0.734 31.785 32.500 0.032 0.000 1.382 125 K HN 0.209 nan 8.250 nan 0.000 0.461 126 E N 1.542 121.773 120.200 0.052 0.000 2.259 126 E HA 0.131 4.482 4.350 0.002 0.000 0.281 126 E C -1.978 174.648 176.600 0.043 0.000 1.037 126 E CA -1.964 54.468 56.400 0.055 0.000 0.854 126 E CB 0.708 30.445 29.700 0.062 0.000 1.051 126 E HN 0.166 nan 8.360 nan 0.000 0.409 127 P HA -0.032 nan 4.420 nan 0.000 0.268 127 P C 0.578 177.885 177.300 0.013 0.000 1.204 127 P CA 0.163 63.276 63.100 0.023 0.000 0.768 127 P CB 0.713 32.423 31.700 0.017 0.000 0.842 128 E N 2.516 122.714 120.200 -0.003 0.000 2.118 128 E HA -0.231 4.120 4.350 0.002 0.000 0.195 128 E C 0.548 177.136 176.600 -0.020 0.000 0.992 128 E CA 1.444 57.831 56.400 -0.022 0.000 0.804 128 E CB -0.491 29.183 29.700 -0.044 0.000 0.741 128 E HN 0.493 nan 8.360 nan 0.000 0.458 129 D N 1.144 121.533 120.400 -0.018 0.000 2.342 129 D HA 0.105 4.746 4.640 0.002 0.000 0.221 129 D C 0.683 176.973 176.300 -0.017 0.000 1.101 129 D CA 0.033 54.021 54.000 -0.021 0.000 0.837 129 D CB -0.057 40.728 40.800 -0.025 0.000 0.938 129 D HN 0.165 nan 8.370 nan 0.000 0.508 130 G N 0.487 109.285 108.800 -0.004 0.000 2.537 130 G HA2 0.122 4.083 3.960 0.002 0.000 0.273 130 G HA3 0.122 4.083 3.960 0.002 0.000 0.273 130 G C 0.776 175.670 174.900 -0.011 0.000 1.189 130 G CA -0.722 44.376 45.100 -0.004 0.000 0.881 130 G HN 0.082 nan 8.290 nan 0.000 0.535 131 R N 0.004 120.465 120.500 -0.065 0.000 2.096 131 R HA -0.145 4.196 4.340 0.002 0.000 0.240 131 R C 2.401 178.703 176.300 0.003 0.000 1.139 131 R CA 1.644 57.644 56.100 -0.168 0.000 0.952 131 R CB -0.325 29.692 30.300 -0.472 0.000 0.854 131 R HN 0.436 nan 8.270 nan 0.000 0.436 132 L N 0.378 121.709 121.223 0.180 0.000 1.994 132 L HA -0.127 4.214 4.340 0.002 0.000 0.208 132 L C 2.133 179.167 176.870 0.274 0.000 1.071 132 L CA 1.631 56.691 54.840 0.368 0.000 0.745 132 L CB -0.575 41.680 42.059 0.326 0.000 0.892 132 L HN 0.011 nan 8.230 nan 0.000 0.431 133 V N -0.241 119.766 119.914 0.155 0.000 2.407 133 V HA -0.261 3.860 4.120 0.002 0.000 0.248 133 V C 2.706 178.876 176.094 0.127 0.000 1.055 133 V CA 1.581 63.954 62.300 0.122 0.000 1.049 133 V CB -0.763 31.094 31.823 0.056 0.000 0.662 133 V HN 0.528 nan 8.190 nan 0.000 0.455 134 Q N -0.903 118.959 119.800 0.104 0.000 2.124 134 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 134 Q C 2.113 178.192 176.000 0.132 0.000 0.977 134 Q CA 1.885 57.732 55.803 0.074 0.000 0.850 134 Q CB -0.505 28.254 28.738 0.035 0.000 0.901 134 Q HN 0.698 nan 8.270 nan 0.000 0.429 135 F N 0.986 120.988 119.950 0.087 0.000 2.113 135 F HA -0.145 4.383 4.527 0.002 0.000 0.297 135 F C 1.948 177.865 175.800 0.196 0.000 1.103 135 F CA 1.026 59.116 58.000 0.150 0.000 1.248 135 F CB -0.217 38.939 39.000 0.261 0.000 0.999 135 F HN -0.030 nan 8.300 nan 0.000 0.475 136 L N -0.047 121.331 121.223 0.258 0.000 2.191 136 L HA -0.195 4.146 4.340 0.002 0.000 0.212 136 L C 2.103 179.106 176.870 0.221 0.000 1.103 136 L CA 0.885 55.901 54.840 0.293 0.000 0.769 136 L CB -0.604 41.679 42.059 0.374 0.000 0.908 136 L HN 0.260 nan 8.230 nan 0.000 0.438 137 L N -1.197 120.093 121.223 0.111 0.000 2.558 137 L HA -0.036 4.305 4.340 0.002 0.000 0.225 137 L C 2.377 179.205 176.870 -0.070 0.000 1.128 137 L CA 0.101 54.957 54.840 0.026 0.000 0.868 137 L CB -0.111 41.931 42.059 -0.029 0.000 1.006 137 L HN 0.327 nan 8.230 nan 0.000 0.454 138 M N 0.456 119.983 119.600 -0.121 0.000 2.080 138 M HA -0.186 4.295 4.480 0.002 0.000 0.260 138 M C 0.567 176.773 176.300 -0.157 0.000 1.068 138 M CA 1.880 57.094 55.300 -0.144 0.000 1.109 138 M CB 0.195 32.676 32.600 -0.197 0.000 1.342 138 M HN 0.271 nan 8.290 nan 0.000 0.405 139 N N -1.060 117.509 118.700 -0.218 0.000 2.658 139 N HA 0.164 4.905 4.740 0.002 0.000 0.238 139 N C -2.323 173.006 175.510 -0.301 0.000 1.495 139 N CA -0.846 52.084 53.050 -0.201 0.000 0.883 139 N CB 0.361 38.761 38.487 -0.144 0.000 1.463 139 N HN 0.060 nan 8.380 nan 0.000 0.531 140 P HA -0.139 nan 4.420 nan 0.000 0.216 140 P C 0.742 177.643 177.300 -0.664 0.000 1.150 140 P CA 1.093 63.590 63.100 -1.006 0.000 0.843 140 P CB 0.178 31.267 31.700 -1.018 0.000 0.787 141 A N -0.711 121.902 122.820 -0.344 0.000 2.291 141 A HA 0.031 4.352 4.320 0.002 0.000 0.220 141 A C 0.872 178.399 177.584 -0.094 0.000 1.262 141 A CA -0.286 51.634 52.037 -0.195 0.000 0.867 141 A CB -1.671 17.249 19.000 -0.134 0.000 0.888 141 A HN 0.180 nan 8.150 nan 0.000 0.487 142 N N 0.654 119.291 118.700 -0.105 0.000 2.357 142 N HA -0.039 4.702 4.740 0.002 0.000 0.257 142 N C 0.293 175.853 175.510 0.082 0.000 1.250 142 N CA 0.376 53.417 53.050 -0.016 0.000 0.862 142 N CB 0.511 38.974 38.487 -0.041 0.000 1.066 142 N HN 0.213 nan 8.380 nan 0.000 0.468 143 D N 1.855 122.360 120.400 0.175 0.000 2.144 143 D HA 0.021 4.662 4.640 0.002 0.000 0.200 143 D C 0.736 177.285 176.300 0.415 0.000 0.978 143 D CA 0.841 55.068 54.000 0.377 0.000 0.833 143 D CB -0.744 40.280 40.800 0.373 0.000 0.961 143 D HN 0.665 nan 8.370 nan 0.000 0.470 144 G N -0.599 108.288 108.800 0.144 0.000 2.559 144 G HA2 0.409 4.370 3.960 0.002 0.000 0.235 144 G HA3 0.409 4.370 3.960 0.002 0.000 0.235 144 G C 0.366 174.796 174.900 -0.783 0.000 1.266 144 G CA 0.358 45.353 45.100 -0.175 0.000 0.847 144 G HN 0.320 nan 8.290 nan 0.000 0.583 145 G N -0.411 107.337 108.800 -1.752 0.000 2.721 145 G HA2 0.600 4.561 3.960 0.002 0.000 0.296 145 G HA3 0.600 4.561 3.960 0.002 0.000 0.296 145 G C -1.370 173.052 174.900 -0.797 0.000 1.383 145 G CA -0.478 43.461 45.100 -1.936 0.000 0.788 145 G HN 0.607 nan 8.290 nan 0.000 0.500 146 Q N -0.858 118.716 119.800 -0.377 0.000 2.458 146 Q HA 0.236 4.577 4.340 0.002 0.000 0.282 146 Q C 0.579 176.688 176.000 0.182 0.000 1.106 146 Q CA -1.003 54.876 55.803 0.127 0.000 0.814 146 Q CB 2.181 30.995 28.738 0.127 0.000 1.425 146 Q HN 0.808 nan 8.270 nan 0.000 0.437 147 W N 2.160 123.432 121.300 -0.046 0.000 2.317 147 W HA -0.235 4.427 4.660 0.002 0.000 0.318 147 W C 0.491 176.946 176.519 -0.106 0.000 1.227 147 W CA 2.251 59.416 57.345 -0.300 0.000 1.269 147 W CB 0.105 29.300 29.460 -0.441 0.000 1.155 147 W HN 0.672 nan 8.180 nan 0.000 0.484 148 D N 0.243 120.603 120.400 -0.068 0.000 2.182 148 D HA -0.228 4.413 4.640 0.002 0.000 0.201 148 D C 2.191 178.377 176.300 -0.189 0.000 0.986 148 D CA 1.873 55.786 54.000 -0.145 0.000 0.847 148 D CB -0.594 40.184 40.800 -0.038 0.000 0.942 148 D HN 0.328 nan 8.370 nan 0.000 0.467 149 M N -0.082 119.452 119.600 -0.109 0.000 2.175 149 M HA -0.095 4.386 4.480 0.002 0.000 0.264 149 M C 2.280 178.595 176.300 0.026 0.000 1.063 149 M CA 0.846 56.133 55.300 -0.022 0.000 1.119 149 M CB -0.094 32.510 32.600 0.008 0.000 1.377 149 M HN -0.012 nan 8.290 nan 0.000 0.415 150 L N -0.726 120.465 121.223 -0.054 0.000 2.017 150 L HA -0.181 4.160 4.340 0.002 0.000 0.208 150 L C 2.432 179.074 176.870 -0.381 0.000 1.073 150 L CA 0.899 55.596 54.840 -0.238 0.000 0.745 150 L CB -0.748 40.998 42.059 -0.520 0.000 0.894 150 L HN 0.098 nan 8.230 nan 0.000 0.432 151 V N 0.140 119.733 119.914 -0.535 0.000 2.282 151 V HA -0.322 3.799 4.120 0.002 0.000 0.249 151 V C 2.296 178.262 176.094 -0.213 0.000 1.057 151 V CA 1.995 64.061 62.300 -0.391 0.000 1.032 151 V CB -0.800 30.822 31.823 -0.336 0.000 0.645 151 V HN 0.495 nan 8.190 nan 0.000 0.447 152 N N 0.250 118.856 118.700 -0.156 0.000 2.036 152 N HA -0.159 4.582 4.740 0.002 0.000 0.195 152 N C 1.749 177.230 175.510 -0.047 0.000 1.037 152 N CA 1.755 54.754 53.050 -0.084 0.000 0.855 152 N CB -0.367 38.088 38.487 -0.054 0.000 1.033 152 N HN 0.327 nan 8.380 nan 0.000 0.423 153 I N 0.816 121.374 120.570 -0.020 0.000 2.202 153 I HA -0.145 4.026 4.170 0.002 0.000 0.242 153 I C 2.340 178.460 176.117 0.006 0.000 1.091 153 I CA 0.744 62.084 61.300 0.068 0.000 1.368 153 I CB -1.253 36.767 38.000 0.033 0.000 1.058 153 I HN -0.104 nan 8.210 nan 0.000 0.410 154 V N 0.948 120.766 119.914 -0.159 0.000 2.295 154 V HA -0.214 3.907 4.120 0.002 0.000 0.246 154 V C 2.524 178.420 176.094 -0.330 0.000 1.049 154 V CA 1.591 63.702 62.300 -0.315 0.000 1.024 154 V CB -0.683 30.830 31.823 -0.516 0.000 0.648 154 V HN 0.359 nan 8.190 nan 0.000 0.447 155 E N 0.130 120.203 120.200 -0.212 0.000 2.204 155 E HA -0.226 4.125 4.350 0.002 0.000 0.195 155 E C 2.149 178.705 176.600 -0.073 0.000 0.990 155 E CA 1.272 57.639 56.400 -0.056 0.000 0.821 155 E CB -0.129 29.555 29.700 -0.026 0.000 0.750 155 E HN 0.649 nan 8.360 nan 0.000 0.477 156 K N -0.719 119.580 120.400 -0.168 0.000 2.242 156 K HA -0.024 4.297 4.320 0.002 0.000 0.200 156 K C 0.998 177.252 176.600 -0.578 0.000 1.050 156 K CA 0.518 56.577 56.287 -0.380 0.000 0.981 156 K CB 0.247 32.440 32.500 -0.513 0.000 0.795 156 K HN 0.050 nan 8.250 nan 0.000 0.477 157 Y N -0.368 119.814 120.300 -0.197 0.000 2.453 157 Y HA 0.288 4.839 4.550 0.001 0.000 0.247 157 Y C 0.989 176.940 175.900 0.085 0.000 1.124 157 Y CA 0.024 58.016 58.100 -0.180 0.000 1.243 157 Y CB 1.292 39.444 38.460 -0.514 0.000 1.213 157 Y HN 0.270 nan 8.280 nan 0.000 0.523 158 G N 1.081 109.957 108.800 0.127 0.000 2.562 158 G HA2 -0.163 3.798 3.960 0.002 0.000 0.250 158 G HA3 -0.163 3.798 3.960 0.002 0.000 0.250 158 G C -0.413 174.558 174.900 0.118 0.000 1.269 158 G CA -0.065 45.100 45.100 0.110 0.000 0.919 158 G HN 0.701 nan 8.290 nan 0.000 0.574 159 V N -2.429 117.565 119.914 0.134 0.000 3.156 159 V HA 0.942 5.063 4.120 0.002 0.000 0.310 159 V C 0.029 176.080 176.094 -0.071 0.000 1.234 159 V CA -0.322 61.984 62.300 0.010 0.000 1.065 159 V CB 1.932 33.616 31.823 -0.231 0.000 1.088 159 V HN 2.093 nan 8.190 nan 0.000 0.451 160 I N 0.046 120.481 120.570 -0.225 0.000 2.785 160 I HA 0.582 4.753 4.170 0.002 0.000 0.293 160 I C -3.033 172.799 176.117 -0.476 0.000 1.446 160 I CA -2.014 58.903 61.300 -0.640 0.000 1.028 160 I CB 3.028 40.335 38.000 -1.155 0.000 1.349 160 I HN 0.574 nan 8.210 nan 0.000 0.438 161 P HA 0.072 nan 4.420 nan 0.000 0.266 161 P C -0.147 176.807 177.300 -0.576 0.000 1.195 161 P CA 0.055 62.723 63.100 -0.720 0.000 0.768 161 P CB 0.615 31.654 31.700 -1.102 0.000 0.838 162 K N 3.510 123.559 120.400 -0.585 0.000 2.103 162 K HA -0.188 4.133 4.320 0.002 0.000 0.207 162 K C 1.082 177.531 176.600 -0.252 0.000 1.048 162 K CA 1.465 57.531 56.287 -0.368 0.000 0.930 162 K CB -0.055 32.214 32.500 -0.385 0.000 0.716 162 K HN 0.302 nan 8.250 nan 0.000 0.444 163 K N -0.245 120.020 120.400 -0.225 0.000 2.574 163 K HA -0.069 4.252 4.320 0.002 0.000 0.193 163 K C 1.237 177.807 176.600 -0.050 0.000 1.035 163 K CA 0.532 56.773 56.287 -0.076 0.000 0.982 163 K CB 0.058 32.594 32.500 0.060 0.000 0.795 163 K HN 0.264 nan 8.250 nan 0.000 0.491 164 C N -0.508 118.705 119.300 -0.146 0.000 3.183 164 C HA 0.271 4.732 4.460 0.002 0.000 0.285 164 C C 0.148 175.126 174.990 -0.020 0.000 1.313 164 C CA -0.519 58.427 59.018 -0.120 0.000 1.711 164 C CB -0.654 26.878 27.740 -0.347 0.000 2.135 164 C HN 0.384 nan 8.230 nan 0.000 0.651 165 F N 2.791 122.611 119.950 -0.217 0.000 3.596 165 F HA 0.311 4.839 4.527 0.001 0.000 0.407 165 F C -2.561 173.167 175.800 -0.120 0.000 1.168 165 F CA -1.237 56.673 58.000 -0.149 0.000 1.405 165 F CB 1.171 40.083 39.000 -0.146 0.000 2.272 165 F HN -0.080 nan 8.300 nan 0.000 0.758 166 P HA 0.106 nan 4.420 nan 0.000 0.275 166 P C -0.384 176.691 177.300 -0.375 0.000 1.266 166 P CA -0.053 62.862 63.100 -0.308 0.000 0.793 166 P CB 0.986 32.557 31.700 -0.215 0.000 1.074 167 E N -0.304 119.764 120.200 -0.219 0.000 2.409 167 E HA 0.211 4.562 4.350 0.002 0.000 0.257 167 E C 0.405 176.903 176.600 -0.170 0.000 1.150 167 E CA 0.247 56.545 56.400 -0.169 0.000 0.942 167 E CB 0.373 30.012 29.700 -0.102 0.000 0.979 167 E HN 0.523 nan 8.360 nan 0.000 0.447 168 S N -0.307 115.323 115.700 -0.116 0.000 2.671 168 S HA 0.225 4.696 4.470 0.002 0.000 0.299 168 S C 0.708 175.307 174.600 -0.003 0.000 1.116 168 S CA -0.763 57.405 58.200 -0.054 0.000 0.912 168 S CB 0.631 63.813 63.200 -0.031 0.000 1.130 168 S HN 0.601 nan 8.310 nan 0.000 0.501 169 Y N 1.517 121.783 120.300 -0.056 0.000 2.114 169 Y HA -0.158 4.393 4.550 0.002 0.000 0.282 169 Y C 2.602 178.475 175.900 -0.045 0.000 1.165 169 Y CA 2.718 60.790 58.100 -0.047 0.000 1.148 169 Y CB -0.856 37.582 38.460 -0.036 0.000 0.972 169 Y HN 0.793 nan 8.280 nan 0.000 0.504 170 T N -0.864 113.798 114.554 0.180 0.000 2.746 170 T HA -0.195 4.156 4.350 0.002 0.000 0.267 170 T C 1.855 176.543 174.700 -0.020 0.000 1.039 170 T CA 2.194 64.361 62.100 0.111 0.000 1.142 170 T CB -0.711 68.246 68.868 0.148 0.000 0.866 170 T HN 0.674 nan 8.240 nan 0.000 0.444 171 T N 0.532 115.053 114.554 -0.055 0.000 2.977 171 T HA -0.045 4.306 4.350 0.002 0.000 0.271 171 T C 1.497 176.042 174.700 -0.257 0.000 1.105 171 T CA 1.081 63.048 62.100 -0.221 0.000 1.116 171 T CB -0.255 68.519 68.868 -0.158 0.000 0.878 171 T HN 0.472 nan 8.240 nan 0.000 0.509 172 E N 0.728 120.800 120.200 -0.214 0.000 2.481 172 E HA 0.465 4.816 4.350 0.002 0.000 0.198 172 E C 0.451 176.891 176.600 -0.266 0.000 1.027 172 E CA 0.085 56.340 56.400 -0.241 0.000 0.900 172 E CB 0.602 30.154 29.700 -0.246 0.000 0.993 172 E HN 0.579 nan 8.360 nan 0.000 0.482 173 A N 1.090 123.769 122.820 -0.235 0.000 3.124 173 A HA 0.134 4.455 4.320 0.002 0.000 0.295 173 A C 0.683 178.231 177.584 -0.061 0.000 1.199 173 A CA -0.515 51.419 52.037 -0.173 0.000 0.845 173 A CB -0.370 18.485 19.000 -0.242 0.000 1.381 173 A HN 0.113 nan 8.150 nan 0.000 0.537 174 T N -1.479 113.041 114.554 -0.057 0.000 3.055 174 T HA -0.092 4.259 4.350 0.002 0.000 0.265 174 T C 1.753 176.480 174.700 0.045 0.000 1.111 174 T CA 1.024 63.138 62.100 0.024 0.000 1.118 174 T CB -0.313 68.585 68.868 0.050 0.000 0.909 174 T HN 0.591 nan 8.240 nan 0.000 0.501 175 R N 1.206 121.714 120.500 0.013 0.000 2.133 175 R HA -0.216 4.125 4.340 0.002 0.000 0.245 175 R C 2.455 178.765 176.300 0.018 0.000 1.137 175 R CA 1.700 57.806 56.100 0.011 0.000 0.947 175 R CB -0.191 30.105 30.300 -0.006 0.000 0.865 175 R HN 0.240 nan 8.270 nan 0.000 0.437 176 R N 0.487 121.004 120.500 0.028 0.000 2.083 176 R HA -0.168 4.173 4.340 0.002 0.000 0.237 176 R C 2.247 178.558 176.300 0.018 0.000 1.137 176 R CA 1.895 58.007 56.100 0.021 0.000 0.951 176 R CB -1.013 29.306 30.300 0.032 0.000 0.851 176 R HN 0.474 nan 8.270 nan 0.000 0.434 177 M N 1.137 120.760 119.600 0.039 0.000 2.080 177 M HA -0.175 4.306 4.480 0.002 0.000 0.260 177 M C 1.249 177.557 176.300 0.013 0.000 1.068 177 M CA 1.788 57.107 55.300 0.032 0.000 1.109 177 M CB -0.169 32.471 32.600 0.066 0.000 1.342 177 M HN 0.003 nan 8.290 nan 0.000 0.405 178 N N 1.131 119.848 118.700 0.027 0.000 2.223 178 N HA -0.160 4.581 4.740 0.002 0.000 0.185 178 N C 1.161 176.660 175.510 -0.018 0.000 1.016 178 N CA 1.516 54.568 53.050 0.004 0.000 0.863 178 N CB -0.631 37.870 38.487 0.024 0.000 0.983 178 N HN 0.467 nan 8.380 nan 0.000 0.429 179 D N 0.671 121.064 120.400 -0.012 0.000 2.117 179 D HA -0.008 4.633 4.640 0.002 0.000 0.198 179 D C 2.099 178.392 176.300 -0.012 0.000 0.982 179 D CA 0.450 54.441 54.000 -0.015 0.000 0.828 179 D CB -0.108 40.680 40.800 -0.019 0.000 0.967 179 D HN 0.288 nan 8.370 nan 0.000 0.464 180 I N 0.465 121.021 120.570 -0.023 0.000 2.252 180 I HA -0.214 3.957 4.170 0.002 0.000 0.245 180 I C 2.355 178.458 176.117 -0.024 0.000 1.102 180 I CA 0.634 61.916 61.300 -0.029 0.000 1.385 180 I CB -0.112 37.867 38.000 -0.036 0.000 1.064 180 I HN -0.029 nan 8.210 nan 0.000 0.414 181 L N 0.307 121.504 121.223 -0.044 0.000 2.027 181 L HA -0.203 4.138 4.340 0.002 0.000 0.206 181 L C 2.294 179.107 176.870 -0.096 0.000 1.074 181 L CA 1.213 56.008 54.840 -0.075 0.000 0.745 181 L CB -0.771 41.239 42.059 -0.083 0.000 0.898 181 L HN 0.278 nan 8.230 nan 0.000 0.433 182 N N -0.664 117.990 118.700 -0.077 0.000 2.149 182 N HA -0.229 4.512 4.740 0.002 0.000 0.188 182 N C 1.768 177.217 175.510 -0.100 0.000 1.019 182 N CA 1.306 54.299 53.050 -0.094 0.000 0.857 182 N CB -0.354 38.085 38.487 -0.079 0.000 0.997 182 N HN 0.423 nan 8.380 nan 0.000 0.426 183 H N 1.189 120.169 119.070 -0.150 0.000 2.270 183 H HA 0.015 4.572 4.556 0.002 0.000 0.299 183 H C 1.686 176.862 175.328 -0.253 0.000 1.077 183 H CA 1.766 57.716 56.048 -0.163 0.000 1.294 183 H CB 0.207 29.890 29.762 -0.132 0.000 1.371 183 H HN -0.092 nan 8.280 nan 0.000 0.491 184 K N -0.028 120.232 120.400 -0.234 0.000 2.063 184 K HA -0.129 4.192 4.320 0.002 0.000 0.208 184 K C 2.219 178.246 176.600 -0.954 0.000 1.048 184 K CA 1.209 57.103 56.287 -0.655 0.000 0.928 184 K CB -0.327 31.790 32.500 -0.638 0.000 0.713 184 K HN 0.421 nan 8.250 nan 0.000 0.442 185 M N 0.526 119.845 119.600 -0.468 0.000 2.108 185 M HA -0.139 4.342 4.480 0.002 0.000 0.261 185 M C 2.106 178.333 176.300 -0.122 0.000 1.066 185 M CA 1.540 56.773 55.300 -0.112 0.000 1.107 185 M CB -0.918 31.718 32.600 0.061 0.000 1.356 185 M HN 0.115 nan 8.290 nan 0.000 0.406 186 R N -0.129 120.217 120.500 -0.257 0.000 2.081 186 R HA -0.153 4.188 4.340 0.002 0.000 0.235 186 R C 2.213 178.319 176.300 -0.324 0.000 1.131 186 R CA 1.517 57.427 56.100 -0.316 0.000 0.960 186 R CB -0.368 29.755 30.300 -0.295 0.000 0.856 186 R HN 0.516 nan 8.270 nan 0.000 0.436 187 E N 0.596 120.580 120.200 -0.360 0.000 2.077 187 E HA -0.192 4.159 4.350 0.002 0.000 0.193 187 E C 1.656 178.263 176.600 0.012 0.000 0.989 187 E CA 1.182 57.448 56.400 -0.224 0.000 0.800 187 E CB -0.106 29.441 29.700 -0.254 0.000 0.746 187 E HN 0.392 nan 8.360 nan 0.000 0.452 188 F N 0.174 120.074 119.950 -0.083 0.000 2.216 188 F HA -0.215 4.313 4.527 0.001 0.000 0.300 188 F C 2.905 178.654 175.800 -0.085 0.000 1.085 188 F CA 0.215 58.210 58.000 -0.009 0.000 1.326 188 F CB -0.241 38.831 39.000 0.120 0.000 1.027 188 F HN 0.329 nan 8.300 nan 0.000 0.497 189 C N 1.143 120.325 119.300 -0.196 0.000 2.462 189 C HA -0.140 4.321 4.460 0.002 0.000 0.278 189 C C 2.652 177.485 174.990 -0.262 0.000 1.253 189 C CA 0.766 59.404 59.018 -0.632 0.000 1.713 189 C CB -1.129 25.801 27.740 -1.350 0.000 2.049 189 C HN 0.417 nan 8.230 nan 0.000 0.477 190 I N 0.677 121.126 120.570 -0.203 0.000 2.091 190 I HA -0.262 3.909 4.170 0.002 0.000 0.239 190 I C 2.886 178.971 176.117 -0.053 0.000 1.061 190 I CA 2.340 63.568 61.300 -0.120 0.000 1.317 190 I CB -0.702 37.237 38.000 -0.101 0.000 1.031 190 I HN 0.395 nan 8.210 nan 0.000 0.401 191 R N 1.056 121.554 120.500 -0.003 0.000 2.096 191 R HA -0.142 4.199 4.340 0.002 0.000 0.235 191 R C 2.275 178.590 176.300 0.026 0.000 1.127 191 R CA 1.286 57.401 56.100 0.024 0.000 0.968 191 R CB -0.117 30.221 30.300 0.064 0.000 0.861 191 R HN 0.345 nan 8.270 nan 0.000 0.440 192 L N -0.218 121.030 121.223 0.042 0.000 2.109 192 L HA -0.058 4.283 4.340 0.002 0.000 0.207 192 L C 2.575 179.474 176.870 0.048 0.000 1.086 192 L CA 1.123 55.999 54.840 0.059 0.000 0.760 192 L CB -0.285 41.850 42.059 0.126 0.000 0.910 192 L HN 0.190 nan 8.230 nan 0.000 0.437 193 R N -0.072 120.442 120.500 0.024 0.000 2.096 193 R HA -0.119 4.222 4.340 0.002 0.000 0.235 193 R C 1.953 178.283 176.300 0.049 0.000 1.127 193 R CA 1.234 57.351 56.100 0.029 0.000 0.968 193 R CB -0.278 30.014 30.300 -0.014 0.000 0.861 193 R HN 0.386 nan 8.270 nan 0.000 0.440 194 N N 0.570 119.281 118.700 0.020 0.000 2.331 194 N HA -0.076 4.665 4.740 0.002 0.000 0.180 194 N C 1.740 177.288 175.510 0.064 0.000 1.019 194 N CA 0.842 53.906 53.050 0.024 0.000 0.881 194 N CB -0.013 38.466 38.487 -0.013 0.000 0.972 194 N HN 0.211 nan 8.380 nan 0.000 0.435 195 L N -0.024 121.230 121.223 0.051 0.000 2.005 195 L HA -0.088 4.253 4.340 0.002 0.000 0.207 195 L C 2.158 179.063 176.870 0.058 0.000 1.072 195 L CA 0.810 55.679 54.840 0.047 0.000 0.744 195 L CB -0.532 41.546 42.059 0.033 0.000 0.895 195 L HN -0.048 nan 8.230 nan 0.000 0.433 196 V N -0.485 119.466 119.914 0.062 0.000 2.255 196 V HA -0.368 3.753 4.120 0.002 0.000 0.247 196 V C 2.575 178.707 176.094 0.063 0.000 1.051 196 V CA 2.102 64.433 62.300 0.053 0.000 1.018 196 V CB -0.905 30.950 31.823 0.052 0.000 0.641 196 V HN 0.546 nan 8.190 nan 0.000 0.445 197 H N 0.946 120.018 119.070 0.004 0.000 2.426 197 H HA -0.129 4.428 4.556 0.002 0.000 0.298 197 H C 2.059 177.388 175.328 0.002 0.000 1.107 197 H CA 1.906 57.955 56.048 0.002 0.000 1.298 197 H CB 0.030 29.791 29.762 -0.001 0.000 1.377 197 H HN 0.595 nan 8.280 nan 0.000 0.519 198 S N -0.804 114.984 115.700 0.146 0.000 2.618 198 S HA 0.244 4.715 4.470 0.002 0.000 0.242 198 S C 1.104 175.719 174.600 0.026 0.000 0.972 198 S CA 0.223 58.478 58.200 0.092 0.000 1.004 198 S CB -0.439 62.822 63.200 0.103 0.000 0.778 198 S HN 0.624 nan 8.310 nan 0.000 0.459 199 G N 1.112 109.910 108.800 -0.002 0.000 2.393 199 G HA2 -0.076 3.885 3.960 0.002 0.000 0.299 199 G HA3 -0.076 3.885 3.960 0.002 0.000 0.299 199 G C 0.361 175.264 174.900 0.005 0.000 0.990 199 G CA 0.014 45.109 45.100 -0.008 0.000 1.118 199 G HN 1.287 nan 8.290 nan 0.000 0.513 200 A N -0.097 122.732 122.820 0.014 0.000 2.366 200 A HA 0.765 5.086 4.320 0.002 0.000 0.249 200 A C 0.971 178.561 177.584 0.010 0.000 1.084 200 A CA 0.872 52.918 52.037 0.014 0.000 0.794 200 A CB 0.604 19.615 19.000 0.019 0.000 1.034 200 A HN 1.476 nan 8.150 nan 0.000 0.491 201 T N -0.225 114.334 114.554 0.009 0.000 2.897 201 T HA 0.211 4.562 4.350 0.002 0.000 0.294 201 T C 1.155 175.861 174.700 0.009 0.000 1.004 201 T CA -0.253 61.851 62.100 0.007 0.000 1.106 201 T CB 0.269 69.141 68.868 0.007 0.000 0.949 201 T HN 0.607 nan 8.240 nan 0.000 0.520 202 K N 2.777 123.182 120.400 0.008 0.000 2.189 202 K HA -0.146 4.175 4.320 0.002 0.000 0.207 202 K C 2.204 178.813 176.600 0.015 0.000 1.046 202 K CA 1.697 57.990 56.287 0.011 0.000 0.928 202 K CB -0.441 32.064 32.500 0.009 0.000 0.720 202 K HN 0.780 nan 8.250 nan 0.000 0.458 203 G N 1.220 110.028 108.800 0.013 0.000 2.394 203 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 203 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 203 G C 1.219 176.128 174.900 0.015 0.000 1.165 203 G CA 0.512 45.621 45.100 0.015 0.000 0.784 203 G HN 0.301 nan 8.290 nan 0.000 0.535 204 E N -0.074 120.133 120.200 0.012 0.000 2.110 204 E HA -0.031 4.320 4.350 0.002 0.000 0.193 204 E C 2.476 179.083 176.600 0.011 0.000 0.988 204 E CA 0.466 56.872 56.400 0.010 0.000 0.804 204 E CB -0.103 29.602 29.700 0.010 0.000 0.745 204 E HN 0.463 nan 8.360 nan 0.000 0.458 205 I N 0.367 120.945 120.570 0.015 0.000 2.163 205 I HA -0.278 3.893 4.170 0.002 0.000 0.240 205 I C 2.643 178.775 176.117 0.025 0.000 1.081 205 I CA 0.904 62.214 61.300 0.016 0.000 1.353 205 I CB -0.338 37.672 38.000 0.016 0.000 1.054 205 I HN 0.098 nan 8.210 nan 0.000 0.407 206 S N 0.636 116.356 115.700 0.034 0.000 2.374 206 S HA -0.236 4.235 4.470 0.002 0.000 0.227 206 S C 2.165 176.795 174.600 0.050 0.000 1.037 206 S CA 1.620 59.855 58.200 0.058 0.000 1.024 206 S CB -0.227 63.006 63.200 0.055 0.000 0.861 206 S HN 0.473 nan 8.310 nan 0.000 0.456 207 A N 0.503 123.339 122.820 0.027 0.000 1.873 207 A HA -0.040 4.281 4.320 0.002 0.000 0.215 207 A C 2.414 179.999 177.584 0.002 0.000 1.186 207 A CA 2.218 54.264 52.037 0.014 0.000 0.616 207 A CB -1.645 17.359 19.000 0.007 0.000 0.823 207 A HN 0.587 nan 8.150 nan 0.000 0.442 208 T N 0.344 114.894 114.554 -0.007 0.000 2.684 208 T HA -0.225 4.126 4.350 0.002 0.000 0.267 208 T C 2.046 176.709 174.700 -0.062 0.000 1.036 208 T CA 1.889 63.966 62.100 -0.039 0.000 1.148 208 T CB -0.365 68.481 68.868 -0.037 0.000 0.863 208 T HN 0.625 nan 8.240 nan 0.000 0.436 209 Q N 0.555 120.350 119.800 -0.008 0.000 2.135 209 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 209 Q C 2.144 178.176 176.000 0.054 0.000 0.981 209 Q CA 1.338 57.162 55.803 0.035 0.000 0.856 209 Q CB -0.194 28.630 28.738 0.143 0.000 0.902 209 Q HN 0.491 nan 8.270 nan 0.000 0.425 210 D N -0.051 120.377 120.400 0.047 0.000 2.117 210 D HA -0.122 4.519 4.640 0.002 0.000 0.197 210 D C 1.966 178.265 176.300 -0.001 0.000 0.987 210 D CA 0.946 54.960 54.000 0.024 0.000 0.829 210 D CB -0.057 40.747 40.800 0.007 0.000 0.961 210 D HN 0.068 nan 8.370 nan 0.000 0.460 211 V N 1.021 120.917 119.914 -0.031 0.000 2.358 211 V HA -0.223 3.898 4.120 0.002 0.000 0.246 211 V C 2.506 178.554 176.094 -0.076 0.000 1.047 211 V CA 1.248 63.524 62.300 -0.041 0.000 1.035 211 V CB -0.374 31.418 31.823 -0.052 0.000 0.658 211 V HN 0.195 nan 8.190 nan 0.000 0.452 212 M N -1.378 118.091 119.600 -0.217 0.000 2.117 212 M HA -0.172 4.309 4.480 0.002 0.000 0.262 212 M C 2.243 178.540 176.300 -0.005 0.000 1.065 212 M CA 1.643 56.661 55.300 -0.469 0.000 1.114 212 M CB -0.412 31.577 32.600 -1.017 0.000 1.361 212 M HN 0.235 nan 8.290 nan 0.000 0.408 213 M N -0.132 119.520 119.600 0.087 0.000 2.296 213 M HA -0.148 4.333 4.480 0.002 0.000 0.265 213 M C 1.880 178.358 176.300 0.296 0.000 1.064 213 M CA 1.429 56.875 55.300 0.243 0.000 1.109 213 M CB -1.190 31.546 32.600 0.227 0.000 1.396 213 M HN 0.358 nan 8.290 nan 0.000 0.430 214 E N 0.427 120.726 120.200 0.166 0.000 2.150 214 E HA -0.169 4.182 4.350 0.002 0.000 0.193 214 E C 1.681 178.404 176.600 0.205 0.000 0.985 214 E CA 0.951 57.444 56.400 0.154 0.000 0.814 214 E CB 0.266 30.009 29.700 0.072 0.000 0.752 214 E HN 0.543 nan 8.360 nan 0.000 0.466 215 E N 0.397 120.724 120.200 0.211 0.000 2.046 215 E HA -0.155 4.196 4.350 0.002 0.000 0.190 215 E C 2.212 178.944 176.600 0.221 0.000 0.982 215 E CA 0.577 57.117 56.400 0.233 0.000 0.800 215 E CB -0.004 29.902 29.700 0.344 0.000 0.756 215 E HN 0.321 nan 8.360 nan 0.000 0.449 216 I N 0.881 121.604 120.570 0.256 0.000 2.151 216 I HA -0.262 3.909 4.170 0.002 0.000 0.243 216 I C 2.300 178.422 176.117 0.008 0.000 1.080 216 I CA 1.488 62.862 61.300 0.124 0.000 1.339 216 I CB -1.091 36.984 38.000 0.123 0.000 1.039 216 I HN 0.039 nan 8.210 nan 0.000 0.409 217 F N 1.029 120.995 119.950 0.027 0.000 2.216 217 F HA -0.155 4.372 4.527 0.001 0.000 0.300 217 F C 2.744 178.569 175.800 0.040 0.000 1.085 217 F CA 1.254 59.259 58.000 0.009 0.000 1.326 217 F CB -0.340 38.686 39.000 0.042 0.000 1.027 217 F HN -0.003 nan 8.300 nan 0.000 0.497 218 R N -0.460 120.170 120.500 0.217 0.000 2.062 218 R HA -0.131 4.210 4.340 0.002 0.000 0.231 218 R C 2.193 178.550 176.300 0.095 0.000 1.136 218 R CA 1.609 57.799 56.100 0.150 0.000 0.948 218 R CB -0.804 29.571 30.300 0.125 0.000 0.845 218 R HN 0.110 nan 8.270 nan 0.000 0.430 219 V N 0.355 120.306 119.914 0.062 0.000 2.261 219 V HA -0.237 3.884 4.120 0.002 0.000 0.246 219 V C 2.323 178.419 176.094 0.004 0.000 1.047 219 V CA 1.740 64.055 62.300 0.025 0.000 1.015 219 V CB -0.352 31.474 31.823 0.006 0.000 0.642 219 V HN 0.151 nan 8.190 nan 0.000 0.446 220 V N -1.017 118.858 119.914 -0.066 0.000 2.295 220 V HA -0.304 3.817 4.120 0.002 0.000 0.246 220 V C 2.524 178.652 176.094 0.057 0.000 1.049 220 V CA 2.297 64.526 62.300 -0.119 0.000 1.024 220 V CB -0.790 30.760 31.823 -0.455 0.000 0.648 220 V HN 0.654 nan 8.190 nan 0.000 0.447 221 C N -0.390 118.992 119.300 0.136 0.000 2.425 221 C HA -0.082 4.379 4.460 0.002 0.000 0.277 221 C C 2.585 177.664 174.990 0.148 0.000 1.280 221 C CA 0.681 59.840 59.018 0.235 0.000 1.744 221 C CB -0.954 26.939 27.740 0.255 0.000 1.989 221 C HN 0.519 nan 8.230 nan 0.000 0.491 222 I N -0.108 120.525 120.570 0.104 0.000 2.315 222 I HA -0.207 3.964 4.170 0.002 0.000 0.248 222 I C 2.278 178.435 176.117 0.067 0.000 1.117 222 I CA 1.326 62.670 61.300 0.073 0.000 1.404 222 I CB -0.246 37.786 38.000 0.054 0.000 1.071 222 I HN 0.420 nan 8.210 nan 0.000 0.419 223 C N -0.036 119.310 119.300 0.077 0.000 2.504 223 C HA 0.069 4.530 4.460 0.002 0.000 0.279 223 C C 2.359 177.415 174.990 0.110 0.000 1.358 223 C CA 0.190 59.258 59.018 0.084 0.000 1.747 223 C CB -0.515 27.276 27.740 0.085 0.000 2.037 223 C HN 0.424 nan 8.230 nan 0.000 0.503 224 L N -0.120 121.197 121.223 0.157 0.000 2.575 224 L HA 0.356 4.697 4.340 0.002 0.000 0.228 224 L C 1.270 178.232 176.870 0.152 0.000 1.075 224 L CA 0.876 55.831 54.840 0.191 0.000 0.867 224 L CB -0.754 41.534 42.059 0.380 0.000 1.097 224 L HN 0.528 nan 8.230 nan 0.000 0.485 225 G N 1.101 109.999 108.800 0.163 0.000 2.631 225 G HA2 -0.193 3.768 3.960 0.002 0.000 0.504 225 G HA3 -0.193 3.768 3.960 0.002 0.000 0.504 225 G C -0.942 174.040 174.900 0.138 0.000 1.306 225 G CA -0.861 44.324 45.100 0.141 0.000 0.897 225 G HN 0.151 nan 8.290 nan 0.000 0.520 226 N N 2.197 120.959 118.700 0.103 0.000 2.437 226 N HA 0.495 5.236 4.740 0.002 0.000 0.259 226 N C -2.322 173.026 175.510 -0.271 0.000 0.983 226 N CA -1.026 51.959 53.050 -0.108 0.000 0.937 226 N CB 1.734 40.217 38.487 -0.007 0.000 1.122 226 N HN 0.538 nan 8.380 nan 0.000 0.499 227 P HA 0.162 nan 4.420 nan 0.000 0.264 227 P C -2.519 174.632 177.300 -0.249 0.000 1.193 227 P CA -0.702 61.829 63.100 -0.947 0.000 0.763 227 P CB -0.093 30.900 31.700 -1.178 0.000 0.810 228 P HA 0.166 nan 4.420 nan 0.000 0.271 228 P C 0.793 178.192 177.300 0.166 0.000 1.218 228 P CA 0.023 63.160 63.100 0.060 0.000 0.780 228 P CB 0.702 32.450 31.700 0.080 0.000 0.901 229 E N -0.055 120.247 120.200 0.169 0.000 2.102 229 E HA -0.002 4.349 4.350 0.002 0.000 0.190 229 E C 0.519 177.230 176.600 0.185 0.000 0.971 229 E CA 0.947 57.457 56.400 0.183 0.000 0.821 229 E CB 0.134 29.916 29.700 0.138 0.000 0.777 229 E HN 0.611 nan 8.360 nan 0.000 0.460 230 T N -1.182 113.478 114.554 0.176 0.000 2.883 230 T HA 0.588 4.939 4.350 0.002 0.000 0.296 230 T C -0.808 174.026 174.700 0.224 0.000 1.117 230 T CA -1.038 61.145 62.100 0.139 0.000 1.006 230 T CB 1.727 70.627 68.868 0.054 0.000 1.191 230 T HN 0.129 nan 8.240 nan 0.000 0.508 231 F N -1.829 118.143 119.950 0.036 0.000 2.741 231 F HA 0.752 5.280 4.527 0.001 0.000 0.311 231 F C -1.508 174.330 175.800 0.063 0.000 1.149 231 F CA -0.998 57.023 58.000 0.034 0.000 0.930 231 F CB 1.245 40.236 39.000 -0.015 0.000 1.312 231 F HN 0.632 nan 8.300 nan 0.000 0.450 232 T N 1.900 116.562 114.554 0.179 0.000 2.864 232 T HA 0.231 4.582 4.350 0.002 0.000 0.299 232 T C -2.058 172.870 174.700 0.379 0.000 1.011 232 T CA -0.085 62.094 62.100 0.132 0.000 0.975 232 T CB 0.695 69.621 68.868 0.096 0.000 0.962 232 T HN 0.735 nan 8.240 nan 0.000 0.448 233 W N 4.909 126.346 121.300 0.228 0.000 2.316 233 W HA 0.484 5.145 4.660 0.002 0.000 0.308 233 W C -0.430 176.228 176.519 0.232 0.000 1.106 233 W CA -1.202 56.302 57.345 0.265 0.000 1.262 233 W CB 0.322 29.965 29.460 0.304 0.000 1.233 233 W HN 0.593 nan 8.180 nan 0.000 0.447 234 E N 6.044 126.212 120.200 -0.053 0.000 2.214 234 E HA 0.547 4.898 4.350 0.002 0.000 0.274 234 E C -1.225 175.150 176.600 -0.374 0.000 0.977 234 E CA -0.922 55.297 56.400 -0.302 0.000 0.827 234 E CB 1.997 31.668 29.700 -0.049 0.000 1.130 234 E HN 0.468 nan 8.360 nan 0.000 0.394 235 Y N -1.653 118.238 120.300 -0.682 0.000 2.774 235 Y HA 0.504 5.055 4.550 0.002 0.000 0.346 235 Y C -1.600 174.075 175.900 -0.376 0.000 1.222 235 Y CA -1.395 56.425 58.100 -0.465 0.000 1.088 235 Y CB 1.162 39.250 38.460 -0.619 0.000 1.354 235 Y HN 0.297 nan 8.280 nan 0.000 0.455 236 R N 1.796 122.259 120.500 -0.062 0.000 2.494 236 R HA 0.353 4.694 4.340 0.002 0.000 0.305 236 R C -1.256 175.101 176.300 0.095 0.000 0.959 236 R CA -0.845 55.204 56.100 -0.084 0.000 0.864 236 R CB 1.600 31.903 30.300 0.004 0.000 1.159 236 R HN 0.878 nan 8.270 nan 0.000 0.446 237 D N 1.236 121.657 120.400 0.035 0.000 2.414 237 D HA 0.043 4.684 4.640 0.002 0.000 0.251 237 D C 0.504 176.844 176.300 0.067 0.000 1.252 237 D CA -0.486 53.578 54.000 0.106 0.000 0.999 237 D CB 0.740 41.580 40.800 0.068 0.000 1.093 237 D HN 0.218 nan 8.370 nan 0.000 0.515 238 K N -0.950 119.486 120.400 0.060 0.000 2.281 238 K HA -0.115 4.207 4.320 0.002 0.000 0.203 238 K C 0.430 177.050 176.600 0.033 0.000 1.046 238 K CA 1.083 57.398 56.287 0.047 0.000 0.938 238 K CB -0.112 32.412 32.500 0.040 0.000 0.737 238 K HN 0.398 nan 8.250 nan 0.000 0.458 239 D N 0.608 121.023 120.400 0.024 0.000 2.328 239 D HA 0.008 4.649 4.640 0.002 0.000 0.226 239 D C -0.020 176.287 176.300 0.013 0.000 1.066 239 D CA 0.332 54.341 54.000 0.015 0.000 0.861 239 D CB 0.309 41.114 40.800 0.007 0.000 0.912 239 D HN 0.087 nan 8.370 nan 0.000 0.521 240 K N -0.349 120.062 120.400 0.018 0.000 3.341 240 K HA -0.188 4.133 4.320 0.002 0.000 0.305 240 K C -0.490 176.114 176.600 0.007 0.000 1.270 240 K CA 0.366 56.664 56.287 0.018 0.000 0.897 240 K CB -2.004 30.508 32.500 0.020 0.000 1.264 240 K HN 0.310 nan 8.250 nan 0.000 0.468 241 N N 0.557 119.249 118.700 -0.014 0.000 2.456 241 N HA 0.182 4.923 4.740 0.002 0.000 0.288 241 N C -0.457 175.005 175.510 -0.081 0.000 1.059 241 N CA -0.706 52.329 53.050 -0.025 0.000 0.946 241 N CB 0.557 39.023 38.487 -0.035 0.000 1.150 241 N HN 0.108 nan 8.380 nan 0.000 0.479 242 Y N 2.355 122.558 120.300 -0.162 0.000 2.610 242 Y HA -0.047 4.505 4.550 0.003 0.000 0.332 242 Y C -0.255 175.434 175.900 -0.351 0.000 1.201 242 Y CA 0.659 58.618 58.100 -0.236 0.000 1.465 242 Y CB 0.348 38.709 38.460 -0.165 0.000 1.283 242 Y HN 0.429 nan 8.280 nan 0.000 0.563 243 Q N 4.802 123.799 119.800 -1.340 0.000 2.553 243 Q HA 0.478 4.819 4.340 0.002 0.000 0.293 243 Q C -1.600 173.545 176.000 -1.424 0.000 1.038 243 Q CA -1.180 53.855 55.803 -1.279 0.000 0.777 243 Q CB 2.515 30.279 28.738 -1.623 0.000 1.487 243 Q HN 0.739 nan 8.270 nan 0.000 0.426 244 K N 0.827 120.757 120.400 -0.784 0.000 2.584 244 K HA 0.351 4.672 4.320 0.002 0.000 0.260 244 K C -1.610 174.923 176.600 -0.112 0.000 0.949 244 K CA -0.259 55.769 56.287 -0.433 0.000 0.888 244 K CB 1.038 33.357 32.500 -0.301 0.000 1.330 244 K HN 0.638 nan 8.250 nan 0.000 0.432 245 I N 4.490 125.091 120.570 0.052 0.000 2.310 245 I HA 0.220 4.391 4.170 0.002 0.000 0.287 245 I C 1.136 177.299 176.117 0.077 0.000 1.073 245 I CA -0.544 60.842 61.300 0.143 0.000 1.216 245 I CB 0.946 39.139 38.000 0.322 0.000 1.415 245 I HN 0.847 nan 8.210 nan 0.000 0.480 246 G N 7.479 116.306 108.800 0.046 0.000 3.076 246 G HA2 -0.068 3.893 3.960 0.002 0.000 0.248 246 G HA3 -0.068 3.893 3.960 0.002 0.000 0.248 246 G C -2.417 172.455 174.900 -0.046 0.000 1.258 246 G CA -0.637 44.472 45.100 0.016 0.000 0.895 246 G HN 0.389 nan 8.290 nan 0.000 0.618 247 P HA 0.075 nan 4.420 nan 0.000 0.253 247 P C -0.131 177.099 177.300 -0.117 0.000 1.159 247 P CA 0.868 63.919 63.100 -0.081 0.000 0.779 247 P CB 0.114 31.803 31.700 -0.018 0.000 0.745 248 I N 2.088 122.490 120.570 -0.279 0.000 3.006 248 I HA 0.436 4.607 4.170 0.002 0.000 0.306 248 I C -0.410 175.553 176.117 -0.255 0.000 1.250 248 I CA -0.773 60.400 61.300 -0.212 0.000 0.996 248 I CB 2.424 40.342 38.000 -0.136 0.000 1.261 248 I HN 0.202 nan 8.210 nan 0.000 0.442 249 T N 1.780 116.338 114.554 0.006 0.000 2.918 249 T HA 0.486 4.837 4.350 0.002 0.000 0.283 249 T C -2.273 172.625 174.700 0.331 0.000 1.001 249 T CA -1.663 60.529 62.100 0.155 0.000 1.041 249 T CB 1.607 70.561 68.868 0.143 0.000 1.028 249 T HN 0.343 nan 8.240 nan 0.000 0.511 250 P HA -0.068 nan 4.420 nan 0.000 0.216 250 P C 1.598 179.130 177.300 0.386 0.000 1.150 250 P CA 0.363 63.690 63.100 0.379 0.000 0.837 250 P CB 0.007 31.788 31.700 0.135 0.000 0.786 251 L N 0.110 121.508 121.223 0.291 0.000 2.027 251 L HA -0.137 4.204 4.340 0.002 0.000 0.206 251 L C 2.034 179.058 176.870 0.257 0.000 1.074 251 L CA 1.929 56.919 54.840 0.250 0.000 0.745 251 L CB -1.261 40.872 42.059 0.123 0.000 0.898 251 L HN -0.074 nan 8.230 nan 0.000 0.433 252 E N -1.232 119.103 120.200 0.224 0.000 2.077 252 E HA -0.271 4.080 4.350 0.002 0.000 0.193 252 E C 2.059 178.827 176.600 0.280 0.000 0.989 252 E CA 1.496 58.009 56.400 0.189 0.000 0.800 252 E CB -0.360 29.433 29.700 0.155 0.000 0.746 252 E HN 0.490 nan 8.360 nan 0.000 0.452 253 F N 0.743 120.842 119.950 0.250 0.000 2.095 253 F HA -0.279 4.250 4.527 0.002 0.000 0.298 253 F C 2.282 178.296 175.800 0.358 0.000 1.104 253 F CA 1.541 59.758 58.000 0.362 0.000 1.232 253 F CB -0.413 38.840 39.000 0.422 0.000 0.987 253 F HN 0.044 nan 8.300 nan 0.000 0.475 254 Y N 1.270 121.701 120.300 0.217 0.000 2.114 254 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 254 Y C 2.555 178.462 175.900 0.011 0.000 1.143 254 Y CA 2.030 60.163 58.100 0.054 0.000 1.135 254 Y CB -0.836 37.666 38.460 0.070 0.000 0.980 254 Y HN -0.018 nan 8.280 nan 0.000 0.499 255 R N 0.134 120.489 120.500 -0.242 0.000 2.081 255 R HA -0.146 4.195 4.340 0.002 0.000 0.235 255 R C 2.267 178.414 176.300 -0.254 0.000 1.131 255 R CA 1.924 57.813 56.100 -0.353 0.000 0.960 255 R CB -0.284 29.927 30.300 -0.148 0.000 0.856 255 R HN 0.507 nan 8.270 nan 0.000 0.436 256 E N -0.851 119.251 120.200 -0.164 0.000 2.051 256 E HA -0.126 4.225 4.350 0.002 0.000 0.189 256 E C 1.394 177.735 176.600 -0.433 0.000 0.979 256 E CA 1.084 57.313 56.400 -0.284 0.000 0.803 256 E CB 0.107 29.630 29.700 -0.295 0.000 0.761 256 E HN 0.532 nan 8.360 nan 0.000 0.451 257 H N -1.481 117.485 119.070 -0.174 0.000 2.622 257 H HA 0.138 4.695 4.556 0.002 0.000 0.269 257 H C 1.292 176.617 175.328 -0.006 0.000 0.977 257 H CA 0.113 56.088 56.048 -0.121 0.000 1.179 257 H CB 0.895 30.530 29.762 -0.211 0.000 1.458 257 H HN -0.063 nan 8.280 nan 0.000 0.531 258 V N -0.455 119.459 119.914 -0.000 0.000 2.950 258 V HA -0.022 4.099 4.120 0.002 0.000 0.231 258 V C 2.087 178.197 176.094 0.027 0.000 1.205 258 V CA 0.358 62.725 62.300 0.112 0.000 1.239 258 V CB -0.023 31.898 31.823 0.163 0.000 1.050 258 V HN 0.078 nan 8.190 nan 0.000 0.498 259 K N 0.877 121.061 120.400 -0.361 0.000 2.107 259 K HA -0.239 4.082 4.320 0.002 0.000 0.211 259 K C -0.500 176.020 176.600 -0.133 0.000 1.049 259 K CA 2.394 58.436 56.287 -0.408 0.000 0.927 259 K CB -0.945 31.058 32.500 -0.828 0.000 0.714 259 K HN 0.379 nan 8.250 nan 0.000 0.452 260 P HA -0.118 nan 4.420 nan 0.000 0.218 260 P C 0.892 178.209 177.300 0.028 0.000 1.149 260 P CA 1.124 64.196 63.100 -0.048 0.000 0.817 260 P CB 0.134 31.797 31.700 -0.062 0.000 0.785 261 L N -3.807 117.476 121.223 0.099 0.000 2.354 261 L HA 0.170 4.511 4.340 0.002 0.000 0.212 261 L C 0.551 177.598 176.870 0.295 0.000 1.091 261 L CA 0.333 55.282 54.840 0.183 0.000 0.828 261 L CB 0.085 42.283 42.059 0.232 0.000 0.973 261 L HN -0.089 nan 8.230 nan 0.000 0.461 262 F N 0.763 120.780 119.950 0.112 0.000 2.915 262 F HA 0.343 4.871 4.527 0.002 0.000 0.350 262 F C -0.637 175.259 175.800 0.161 0.000 1.248 262 F CA -1.152 56.938 58.000 0.149 0.000 1.084 262 F CB 0.841 39.954 39.000 0.188 0.000 1.391 262 F HN -0.210 nan 8.300 nan 0.000 0.548 263 N N 5.957 124.525 118.700 -0.220 0.000 2.437 263 N HA 0.268 5.009 4.740 0.002 0.000 0.259 263 N C 1.022 176.439 175.510 -0.155 0.000 0.983 263 N CA -0.495 52.503 53.050 -0.087 0.000 0.937 263 N CB 0.986 39.434 38.487 -0.065 0.000 1.122 263 N HN 0.546 nan 8.380 nan 0.000 0.499 264 M N 1.683 121.313 119.600 0.050 0.000 2.144 264 M HA -0.159 4.322 4.480 0.002 0.000 0.260 264 M C 0.984 177.369 176.300 0.142 0.000 1.067 264 M CA 1.649 57.009 55.300 0.100 0.000 1.095 264 M CB -0.796 31.813 32.600 0.014 0.000 1.365 264 M HN 0.688 nan 8.290 nan 0.000 0.406 265 E N -0.074 120.174 120.200 0.080 0.000 2.338 265 E HA -0.156 4.195 4.350 0.002 0.000 0.197 265 E C 0.883 177.511 176.600 0.046 0.000 1.007 265 E CA 0.659 57.101 56.400 0.071 0.000 0.849 265 E CB -0.102 29.623 29.700 0.042 0.000 0.774 265 E HN 0.498 nan 8.360 nan 0.000 0.506 266 D N 0.562 120.960 120.400 -0.003 0.000 2.349 266 D HA -0.002 4.639 4.640 0.002 0.000 0.224 266 D C 0.041 176.320 176.300 -0.036 0.000 1.029 266 D CA 0.624 54.605 54.000 -0.032 0.000 0.879 266 D CB 0.279 41.034 40.800 -0.075 0.000 0.906 266 D HN -0.051 nan 8.370 nan 0.000 0.528 267 K N 0.874 121.268 120.400 -0.009 0.000 2.130 267 K HA 0.357 4.678 4.320 0.002 0.000 0.268 267 K C 0.131 176.674 176.600 -0.095 0.000 0.983 267 K CA -0.732 55.497 56.287 -0.095 0.000 0.893 267 K CB 2.067 34.438 32.500 -0.214 0.000 1.066 267 K HN -0.139 nan 8.250 nan 0.000 0.450 268 I N 1.173 121.652 120.570 -0.150 0.000 2.433 268 I HA 0.152 4.323 4.170 0.002 0.000 0.292 268 I C 0.030 176.055 176.117 -0.153 0.000 1.001 268 I CA -1.070 60.180 61.300 -0.084 0.000 1.119 268 I CB 1.480 39.487 38.000 0.011 0.000 1.289 268 I HN 0.543 nan 8.210 nan 0.000 0.438 269 C N 8.113 127.369 119.300 -0.073 0.000 2.246 269 C HA 0.573 5.034 4.460 0.002 0.000 0.329 269 C C 0.046 175.113 174.990 0.129 0.000 1.221 269 C CA -0.452 58.562 59.018 -0.007 0.000 1.697 269 C CB -1.207 26.603 27.740 0.117 0.000 2.312 269 C HN 0.602 nan 8.230 nan 0.000 0.509 270 L N 7.581 128.879 121.223 0.125 0.000 2.307 270 L HA 0.745 5.086 4.340 0.002 0.000 0.284 270 L C 0.177 177.145 176.870 0.163 0.000 1.023 270 L CA -0.424 54.520 54.840 0.173 0.000 0.810 270 L CB 1.359 43.524 42.059 0.177 0.000 1.231 270 L HN 0.592 nan 8.230 nan 0.000 0.423 271 V N 0.267 120.275 119.914 0.155 0.000 2.960 271 V HA 0.533 4.654 4.120 0.002 0.000 0.315 271 V C -0.780 175.380 176.094 0.110 0.000 1.087 271 V CA -0.681 61.672 62.300 0.087 0.000 0.982 271 V CB 2.041 33.816 31.823 -0.080 0.000 1.039 271 V HN 0.907 nan 8.190 nan 0.000 0.437 272 N N 1.802 120.569 118.700 0.113 0.000 2.696 272 N HA 0.246 4.987 4.740 0.002 0.000 0.246 272 N C -1.552 174.052 175.510 0.157 0.000 1.057 272 N CA -0.361 52.763 53.050 0.124 0.000 0.867 272 N CB 1.004 39.547 38.487 0.093 0.000 1.141 272 N HN 0.923 nan 8.380 nan 0.000 0.517 273 D N 4.625 125.103 120.400 0.129 0.000 2.443 273 D HA 0.215 4.856 4.640 0.002 0.000 0.221 273 D C -1.322 175.042 176.300 0.107 0.000 1.097 273 D CA -2.296 51.766 54.000 0.102 0.000 0.865 273 D CB 1.580 42.394 40.800 0.024 0.000 1.034 273 D HN 0.396 nan 8.370 nan 0.000 0.511 274 P HA -0.105 nan 4.420 nan 0.000 0.228 274 P C 0.130 177.433 177.300 0.004 0.000 1.151 274 P CA 0.158 63.301 63.100 0.072 0.000 0.770 274 P CB 0.274 32.009 31.700 0.058 0.000 0.786 275 R N 0.805 121.273 120.500 -0.054 0.000 2.504 275 R HA 0.003 4.344 4.340 0.002 0.000 0.291 275 R C -1.354 174.859 176.300 -0.145 0.000 0.974 275 R CA -0.988 55.021 56.100 -0.151 0.000 1.077 275 R CB -0.320 29.766 30.300 -0.357 0.000 0.926 275 R HN 0.109 nan 8.270 nan 0.000 0.407 276 P HA -0.299 nan 4.420 nan 0.000 0.214 276 P C 1.106 178.386 177.300 -0.034 0.000 1.169 276 P CA 1.260 64.326 63.100 -0.057 0.000 0.908 276 P CB 0.062 31.742 31.700 -0.033 0.000 0.791 277 Q N -0.092 119.680 119.800 -0.047 0.000 2.376 277 Q HA -0.204 4.137 4.340 0.002 0.000 0.211 277 Q C -0.027 176.131 176.000 0.263 0.000 0.986 277 Q CA 1.573 57.414 55.803 0.063 0.000 0.886 277 Q CB -1.558 27.212 28.738 0.054 0.000 0.927 277 Q HN 0.520 nan 8.270 nan 0.000 0.457 278 H N 0.880 119.970 119.070 0.033 0.000 2.581 278 H HA 0.400 4.957 4.556 0.002 0.000 0.308 278 H C -0.391 174.977 175.328 0.066 0.000 1.040 278 H CA -0.858 55.242 56.048 0.086 0.000 1.231 278 H CB 1.016 30.672 29.762 -0.177 0.000 1.396 278 H HN 0.042 nan 8.280 nan 0.000 0.467 279 K N 2.389 122.951 120.400 0.270 0.000 2.087 279 K HA 0.225 4.546 4.320 0.002 0.000 0.255 279 K C 0.003 176.710 176.600 0.179 0.000 0.988 279 K CA -0.994 55.337 56.287 0.073 0.000 0.915 279 K CB 1.004 33.534 32.500 0.050 0.000 1.043 279 K HN 0.531 nan 8.250 nan 0.000 0.457 280 H N 1.222 120.374 119.070 0.138 0.000 2.639 280 H HA 0.048 4.605 4.556 0.002 0.000 0.373 280 H C 0.538 175.917 175.328 0.086 0.000 1.372 280 H CA -0.001 56.116 56.048 0.115 0.000 1.448 280 H CB 0.316 30.111 29.762 0.055 0.000 1.544 280 H HN 0.653 nan 8.280 nan 0.000 0.615 281 N N -0.260 118.558 118.700 0.196 0.000 2.714 281 N HA -0.187 4.554 4.740 0.002 0.000 0.250 281 N C -0.636 174.913 175.510 0.065 0.000 1.117 281 N CA 0.917 54.015 53.050 0.081 0.000 0.719 281 N CB -0.386 38.124 38.487 0.038 0.000 1.081 281 N HN 0.408 nan 8.380 nan 0.000 0.557 282 K N 0.535 121.006 120.400 0.118 0.000 2.316 282 K HA 0.458 4.779 4.320 0.002 0.000 0.251 282 K C -0.186 176.375 176.600 -0.064 0.000 0.934 282 K CA -0.816 55.446 56.287 -0.041 0.000 0.802 282 K CB 2.125 34.549 32.500 -0.127 0.000 1.171 282 K HN 0.039 nan 8.250 nan 0.000 0.426 283 L N 2.906 123.990 121.223 -0.231 0.000 2.312 283 L HA 0.430 4.771 4.340 0.002 0.000 0.281 283 L C -1.297 175.364 176.870 -0.348 0.000 1.070 283 L CA -0.034 54.734 54.840 -0.121 0.000 0.805 283 L CB 0.394 42.401 42.059 -0.087 0.000 1.174 283 L HN 0.447 nan 8.230 nan 0.000 0.434 284 Y N 1.834 122.141 120.300 0.011 0.000 2.605 284 Y HA 0.738 5.289 4.550 0.002 0.000 0.343 284 Y C 0.061 175.899 175.900 -0.103 0.000 1.036 284 Y CA -0.842 57.237 58.100 -0.036 0.000 1.065 284 Y CB 2.319 40.780 38.460 0.001 0.000 1.288 284 Y HN 0.558 nan 8.280 nan 0.000 0.481 285 T N 0.637 115.199 114.554 0.013 0.000 2.982 285 T HA 0.597 4.948 4.350 0.002 0.000 0.321 285 T C -2.014 172.610 174.700 -0.127 0.000 1.229 285 T CA -0.556 61.450 62.100 -0.158 0.000 1.044 285 T CB 0.901 69.672 68.868 -0.161 0.000 1.184 285 T HN 0.399 nan 8.240 nan 0.000 0.477 286 V N 4.217 124.028 119.914 -0.171 0.000 2.407 286 V HA 0.423 4.544 4.120 0.002 0.000 0.278 286 V C 0.642 176.661 176.094 -0.124 0.000 1.037 286 V CA -0.768 61.465 62.300 -0.111 0.000 0.900 286 V CB 1.300 33.101 31.823 -0.038 0.000 0.983 286 V HN 0.945 nan 8.190 nan 0.000 0.459 287 E N 3.340 123.453 120.200 -0.145 0.000 2.415 287 E HA 0.046 4.397 4.350 0.002 0.000 0.263 287 E C -0.298 176.315 176.600 0.020 0.000 0.995 287 E CA 0.278 56.575 56.400 -0.170 0.000 0.915 287 E CB 0.057 29.655 29.700 -0.170 0.000 0.951 287 E HN 0.658 nan 8.360 nan 0.000 0.449 288 Y N 0.396 120.709 120.300 0.023 0.000 4.881 288 Y HA -0.256 4.295 4.550 0.002 0.000 0.241 288 Y C 0.151 176.127 175.900 0.127 0.000 0.985 288 Y CA 0.122 58.308 58.100 0.142 0.000 1.976 288 Y CB -1.268 37.229 38.460 0.061 0.000 1.528 288 Y HN 0.467 nan 8.280 nan 0.000 0.581 289 L N 1.246 122.524 121.223 0.093 0.000 2.384 289 L HA 0.525 4.866 4.340 0.002 0.000 0.258 289 L C 0.304 177.060 176.870 -0.189 0.000 1.266 289 L CA 0.535 55.383 54.840 0.012 0.000 1.162 289 L CB 0.152 42.210 42.059 -0.002 0.000 1.375 289 L HN 0.187 nan 8.230 nan 0.000 0.420 290 S N 1.978 117.416 115.700 -0.437 0.000 2.596 290 S HA 0.525 4.996 4.470 0.002 0.000 0.270 290 S C 0.046 174.107 174.600 -0.899 0.000 1.155 290 S CA -0.501 57.244 58.200 -0.758 0.000 0.827 290 S CB 1.200 63.769 63.200 -1.051 0.000 1.130 290 S HN 0.638 nan 8.310 nan 0.000 0.467 291 N N 2.175 120.544 118.700 -0.553 0.000 2.197 291 N HA 0.253 4.994 4.740 0.002 0.000 0.228 291 N C -0.373 175.063 175.510 -0.124 0.000 1.212 291 N CA -0.154 52.756 53.050 -0.234 0.000 0.883 291 N CB 0.521 38.988 38.487 -0.034 0.000 1.107 291 N HN 0.610 nan 8.380 nan 0.000 0.519 292 M N 0.990 120.430 119.600 -0.267 0.000 2.284 292 M HA 0.254 4.735 4.480 0.002 0.000 0.281 292 M C -1.692 174.666 176.300 0.097 0.000 1.083 292 M CA -0.574 54.737 55.300 0.018 0.000 0.965 292 M CB 2.492 35.110 32.600 0.030 0.000 1.717 292 M HN -0.269 nan 8.290 nan 0.000 0.479 293 V N 4.622 124.712 119.914 0.292 0.000 2.485 293 V HA 0.310 4.431 4.120 0.002 0.000 0.287 293 V C 1.229 177.417 176.094 0.156 0.000 1.022 293 V CA 1.708 64.163 62.300 0.259 0.000 1.067 293 V CB 0.394 32.311 31.823 0.157 0.000 0.967 293 V HN 1.177 nan 8.190 nan 0.000 0.479 294 G N 3.661 112.521 108.800 0.101 0.000 2.143 294 G HA2 -0.155 3.806 3.960 0.002 0.000 0.248 294 G HA3 -0.155 3.806 3.960 0.002 0.000 0.248 294 G C 0.484 175.392 174.900 0.014 0.000 0.991 294 G CA 0.042 45.171 45.100 0.048 0.000 0.689 294 G HN 1.306 nan 8.290 nan 0.000 0.522 295 G N -0.970 107.826 108.800 -0.007 0.000 2.535 295 G HA2 0.617 4.578 3.960 0.002 0.000 0.303 295 G HA3 0.617 4.578 3.960 0.002 0.000 0.303 295 G C 0.327 175.186 174.900 -0.068 0.000 1.237 295 G CA -0.856 44.218 45.100 -0.043 0.000 0.986 295 G HN 0.525 nan 8.290 nan 0.000 0.494 296 R N 0.069 120.525 120.500 -0.074 0.000 2.640 296 R HA 0.078 4.419 4.340 0.002 0.000 0.270 296 R C 0.121 176.359 176.300 -0.103 0.000 1.024 296 R CA 0.404 56.459 56.100 -0.074 0.000 1.085 296 R CB 0.455 30.718 30.300 -0.063 0.000 0.963 296 R HN 0.386 nan 8.270 nan 0.000 0.426 297 K N 1.185 121.526 120.400 -0.098 0.000 2.237 297 K HA 0.069 4.390 4.320 0.002 0.000 0.270 297 K C -0.143 176.371 176.600 -0.144 0.000 1.015 297 K CA 0.017 56.226 56.287 -0.130 0.000 0.949 297 K CB 0.808 33.236 32.500 -0.120 0.000 0.976 297 K HN 0.436 nan 8.250 nan 0.000 0.472 298 T N 3.685 118.121 114.554 -0.197 0.000 2.727 298 T HA 0.224 4.575 4.350 0.002 0.000 0.295 298 T C -0.012 174.476 174.700 -0.352 0.000 0.915 298 T CA -0.276 61.678 62.100 -0.244 0.000 1.066 298 T CB -0.105 68.595 68.868 -0.280 0.000 0.891 298 T HN 0.238 nan 8.240 nan 0.000 0.516 299 L N 4.118 125.196 121.223 -0.242 0.000 2.329 299 L HA 0.533 4.874 4.340 0.002 0.000 0.279 299 L C -0.729 176.117 176.870 -0.040 0.000 1.014 299 L CA -1.124 53.609 54.840 -0.177 0.000 0.814 299 L CB 1.414 43.448 42.059 -0.041 0.000 1.257 299 L HN 0.649 nan 8.230 nan 0.000 0.424 300 Y N 1.604 121.978 120.300 0.123 0.000 2.341 300 Y HA 0.273 4.824 4.550 0.002 0.000 0.338 300 Y C 0.240 176.257 175.900 0.195 0.000 0.965 300 Y CA -0.955 57.239 58.100 0.156 0.000 1.108 300 Y CB 1.970 40.522 38.460 0.152 0.000 1.180 300 Y HN 0.504 nan 8.280 nan 0.000 0.458 301 N N 3.771 122.673 118.700 0.336 0.000 2.589 301 N HA 0.032 4.773 4.740 0.002 0.000 0.232 301 N C -1.033 174.633 175.510 0.261 0.000 1.015 301 N CA -0.249 52.955 53.050 0.257 0.000 0.931 301 N CB 0.219 38.821 38.487 0.191 0.000 1.150 301 N HN 0.673 nan 8.380 nan 0.000 0.512 302 N N 2.345 121.239 118.700 0.323 0.000 2.468 302 N HA 0.073 4.814 4.740 0.002 0.000 0.265 302 N C -0.936 174.704 175.510 0.218 0.000 1.199 302 N CA 0.501 53.721 53.050 0.283 0.000 0.928 302 N CB 0.434 39.137 38.487 0.359 0.000 1.059 302 N HN 0.442 nan 8.380 nan 0.000 0.467 303 Q N 2.588 122.447 119.800 0.098 0.000 2.511 303 Q HA 0.497 4.838 4.340 0.002 0.000 0.289 303 Q C -2.644 173.112 176.000 -0.406 0.000 1.021 303 Q CA -1.624 54.094 55.803 -0.142 0.000 0.785 303 Q CB 1.745 30.548 28.738 0.108 0.000 1.472 303 Q HN 0.499 nan 8.270 nan 0.000 0.411 304 P HA 0.079 nan 4.420 nan 0.000 0.272 304 P C 0.836 178.091 177.300 -0.074 0.000 1.223 304 P CA -0.282 62.560 63.100 -0.429 0.000 0.784 304 P CB 0.928 32.462 31.700 -0.277 0.000 0.923 305 I N 2.078 122.633 120.570 -0.026 0.000 2.264 305 I HA -0.242 3.929 4.170 0.002 0.000 0.248 305 I C 1.593 177.671 176.117 -0.064 0.000 1.111 305 I CA 1.726 63.018 61.300 -0.014 0.000 1.382 305 I CB -0.810 37.177 38.000 -0.022 0.000 1.060 305 I HN 0.280 nan 8.210 nan 0.000 0.418 306 D N -0.456 119.924 120.400 -0.034 0.000 2.218 306 D HA -0.231 4.410 4.640 0.002 0.000 0.204 306 D C 2.000 178.319 176.300 0.032 0.000 0.976 306 D CA 1.113 55.100 54.000 -0.022 0.000 0.853 306 D CB -0.291 40.523 40.800 0.022 0.000 0.939 306 D HN 0.409 nan 8.370 nan 0.000 0.481 307 F N 1.732 121.641 119.950 -0.069 0.000 2.163 307 F HA -0.065 4.463 4.527 0.002 0.000 0.297 307 F C 2.123 177.896 175.800 -0.044 0.000 1.094 307 F CA 0.806 58.780 58.000 -0.042 0.000 1.290 307 F CB -0.372 38.595 39.000 -0.055 0.000 1.017 307 F HN -0.164 nan 8.300 nan 0.000 0.483 308 L N 0.208 121.319 121.223 -0.187 0.000 2.042 308 L HA -0.253 4.088 4.340 0.002 0.000 0.210 308 L C 2.437 179.114 176.870 -0.323 0.000 1.076 308 L CA 1.686 56.386 54.840 -0.234 0.000 0.749 308 L CB -0.862 41.206 42.059 0.014 0.000 0.893 308 L HN 0.141 nan 8.230 nan 0.000 0.432 309 K N 0.546 120.682 120.400 -0.440 0.000 2.002 309 K HA -0.191 4.130 4.320 0.002 0.000 0.209 309 K C 2.115 178.516 176.600 -0.331 0.000 1.048 309 K CA 1.429 57.334 56.287 -0.637 0.000 0.930 309 K CB -0.179 31.983 32.500 -0.563 0.000 0.714 309 K HN 0.242 nan 8.250 nan 0.000 0.438 310 K N 0.149 120.473 120.400 -0.127 0.000 2.160 310 K HA -0.108 4.213 4.320 0.002 0.000 0.206 310 K C 2.106 178.589 176.600 -0.196 0.000 1.047 310 K CA 1.309 57.584 56.287 -0.020 0.000 0.930 310 K CB -0.063 32.464 32.500 0.046 0.000 0.720 310 K HN 0.109 nan 8.250 nan 0.000 0.450 311 M N 0.223 119.595 119.600 -0.379 0.000 2.254 311 M HA -0.090 4.391 4.480 0.002 0.000 0.265 311 M C 2.218 178.350 176.300 -0.279 0.000 1.066 311 M CA 1.190 56.269 55.300 -0.369 0.000 1.123 311 M CB -0.572 31.721 32.600 -0.512 0.000 1.388 311 M HN -0.062 nan 8.290 nan 0.000 0.425 312 V N 0.379 120.139 119.914 -0.258 0.000 2.379 312 V HA -0.155 3.966 4.120 0.002 0.000 0.245 312 V C 2.702 178.718 176.094 -0.130 0.000 1.044 312 V CA 1.654 63.840 62.300 -0.189 0.000 1.036 312 V CB -1.336 30.269 31.823 -0.363 0.000 0.664 312 V HN 0.450 nan 8.190 nan 0.000 0.453 313 A N 0.138 122.865 122.820 -0.155 0.000 1.933 313 A HA -0.110 4.211 4.320 0.002 0.000 0.218 313 A C 2.409 179.899 177.584 -0.155 0.000 1.175 313 A CA 2.051 53.971 52.037 -0.195 0.000 0.628 313 A CB -0.736 18.051 19.000 -0.355 0.000 0.814 313 A HN 0.559 nan 8.150 nan 0.000 0.444 314 A N -1.093 121.616 122.820 -0.185 0.000 1.933 314 A HA -0.078 4.243 4.320 0.002 0.000 0.218 314 A C 2.465 179.800 177.584 -0.414 0.000 1.175 314 A CA 2.078 53.986 52.037 -0.216 0.000 0.628 314 A CB -0.840 18.047 19.000 -0.188 0.000 0.814 314 A HN 0.486 nan 8.150 nan 0.000 0.444 315 S N -0.611 114.774 115.700 -0.525 0.000 2.368 315 S HA -0.054 4.417 4.470 0.002 0.000 0.224 315 S C 1.877 176.422 174.600 -0.091 0.000 1.029 315 S CA 1.179 59.122 58.200 -0.428 0.000 0.988 315 S CB -0.450 62.604 63.200 -0.243 0.000 0.838 315 S HN 0.497 nan 8.310 nan 0.000 0.462 316 I N 1.067 121.608 120.570 -0.048 0.000 2.226 316 I HA -0.185 3.986 4.170 0.002 0.000 0.245 316 I C 2.343 178.487 176.117 0.044 0.000 1.100 316 I CA 1.245 62.566 61.300 0.035 0.000 1.374 316 I CB -0.247 37.778 38.000 0.042 0.000 1.057 316 I HN 0.240 nan 8.210 nan 0.000 0.413 317 K N 0.085 120.484 120.400 -0.002 0.000 2.283 317 K HA -0.194 4.127 4.320 0.002 0.000 0.202 317 K C 1.153 177.793 176.600 0.067 0.000 1.048 317 K CA 1.164 57.464 56.287 0.021 0.000 0.948 317 K CB -0.138 32.332 32.500 -0.050 0.000 0.742 317 K HN 0.170 nan 8.250 nan 0.000 0.458 318 D N -0.546 119.905 120.400 0.084 0.000 2.328 318 D HA 0.042 4.683 4.640 0.002 0.000 0.221 318 D C 0.501 176.886 176.300 0.142 0.000 1.072 318 D CA 0.490 54.578 54.000 0.147 0.000 0.850 318 D CB 0.311 41.281 40.800 0.284 0.000 0.922 318 D HN 0.277 nan 8.370 nan 0.000 0.516 319 G N 1.162 110.035 108.800 0.122 0.000 2.160 319 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 319 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 319 G C 0.097 175.090 174.900 0.154 0.000 1.022 319 G CA 0.348 45.525 45.100 0.129 0.000 0.741 319 G HN 0.485 nan 8.290 nan 0.000 0.508 320 E N 0.045 120.344 120.200 0.165 0.000 2.224 320 E HA 0.722 5.073 4.350 0.002 0.000 0.265 320 E C 0.605 177.321 176.600 0.194 0.000 0.878 320 E CA -0.182 56.342 56.400 0.206 0.000 0.759 320 E CB 1.132 30.990 29.700 0.263 0.000 1.164 320 E HN 0.870 nan 8.360 nan 0.000 0.414 321 A N 2.943 125.887 122.820 0.207 0.000 2.406 321 A HA 0.425 4.746 4.320 0.002 0.000 0.243 321 A C -0.491 177.251 177.584 0.263 0.000 1.082 321 A CA -0.380 51.790 52.037 0.222 0.000 0.786 321 A CB 0.688 19.808 19.000 0.200 0.000 1.029 321 A HN 0.442 nan 8.150 nan 0.000 0.495 322 V N 0.753 120.854 119.914 0.311 0.000 2.487 322 V HA 0.259 4.380 4.120 0.002 0.000 0.298 322 V C -0.531 175.822 176.094 0.432 0.000 1.028 322 V CA -0.421 62.092 62.300 0.356 0.000 0.860 322 V CB 1.364 33.398 31.823 0.352 0.000 0.991 322 V HN 0.951 nan 8.190 nan 0.000 0.427 323 W N 7.658 129.063 121.300 0.175 0.000 2.266 323 W HA 0.613 5.274 4.660 0.001 0.000 0.317 323 W C -0.631 175.989 176.519 0.169 0.000 1.310 323 W CA -0.243 57.180 57.345 0.130 0.000 1.207 323 W CB 0.760 30.331 29.460 0.186 0.000 1.199 323 W HN 0.580 nan 8.180 nan 0.000 0.544 324 F N 4.552 124.330 119.950 -0.286 0.000 2.631 324 F HA 0.839 5.367 4.527 0.002 0.000 0.308 324 F C -0.416 175.015 175.800 -0.616 0.000 1.097 324 F CA -1.504 56.324 58.000 -0.286 0.000 0.952 324 F CB 0.812 39.648 39.000 -0.273 0.000 1.307 324 F HN 0.491 nan 8.300 nan 0.000 0.450 325 G N 0.331 109.011 108.800 -0.200 0.000 2.416 325 G HA2 0.684 4.645 3.960 0.002 0.000 0.329 325 G HA3 0.684 4.645 3.960 0.002 0.000 0.329 325 G C -1.141 173.803 174.900 0.072 0.000 1.173 325 G CA -0.455 44.501 45.100 -0.240 0.000 0.929 325 G HN 1.592 nan 8.290 nan 0.000 0.475 326 C N -0.033 119.309 119.300 0.070 0.000 3.293 326 C HA 0.738 5.199 4.460 0.002 0.000 0.362 326 C C -1.100 174.074 174.990 0.306 0.000 1.539 326 C CA -0.928 58.259 59.018 0.282 0.000 1.201 326 C CB 1.670 29.663 27.740 0.423 0.000 1.770 326 C HN 0.535 nan 8.230 nan 0.000 0.440 327 D N 0.786 121.412 120.400 0.377 0.000 2.540 327 D HA 0.241 4.882 4.640 0.002 0.000 0.251 327 D C 1.038 177.507 176.300 0.282 0.000 1.159 327 D CA 0.013 54.184 54.000 0.285 0.000 0.974 327 D CB 1.011 41.995 40.800 0.307 0.000 0.996 327 D HN 0.583 nan 8.370 nan 0.000 0.512 328 V N 3.454 123.480 119.914 0.187 0.000 2.453 328 V HA -0.188 3.933 4.120 0.002 0.000 0.252 328 V C 2.016 178.016 176.094 -0.157 0.000 1.068 328 V CA 2.655 64.909 62.300 -0.078 0.000 1.070 328 V CB -0.391 31.221 31.823 -0.352 0.000 0.664 328 V HN 0.603 nan 8.190 nan 0.000 0.461 329 G N -0.294 108.524 108.800 0.031 0.000 2.448 329 G HA2 -0.133 3.828 3.960 0.002 0.000 0.219 329 G HA3 -0.133 3.828 3.960 0.002 0.000 0.219 329 G C 0.841 175.873 174.900 0.221 0.000 1.127 329 G CA 0.126 45.318 45.100 0.153 0.000 0.766 329 G HN 0.461 nan 8.290 nan 0.000 0.552 330 K N 1.114 121.585 120.400 0.119 0.000 2.401 330 K HA 0.108 4.429 4.320 0.002 0.000 0.278 330 K C -0.010 176.900 176.600 0.517 0.000 1.018 330 K CA -0.487 55.812 56.287 0.021 0.000 0.981 330 K CB 0.185 32.158 32.500 -0.878 0.000 0.933 330 K HN 0.419 nan 8.250 nan 0.000 0.477 331 H N 0.094 119.434 119.070 0.450 0.000 2.284 331 H HA -0.232 4.325 4.556 0.002 0.000 0.322 331 H C -0.663 175.097 175.328 0.720 0.000 0.973 331 H CA 0.820 57.287 56.048 0.697 0.000 1.076 331 H CB -1.496 28.672 29.762 0.677 0.000 1.596 331 H HN 0.493 nan 8.280 nan 0.000 0.361 332 F N 0.404 120.648 119.950 0.489 0.000 2.593 332 F HA 0.540 5.068 4.527 0.002 0.000 0.320 332 F C -0.756 175.235 175.800 0.319 0.000 1.060 332 F CA -1.127 57.037 58.000 0.273 0.000 0.940 332 F CB 1.732 40.855 39.000 0.204 0.000 1.268 332 F HN 0.203 nan 8.300 nan 0.000 0.475 333 N N 2.884 121.219 118.700 -0.607 0.000 2.594 333 N HA 0.059 4.800 4.740 0.002 0.000 0.280 333 N C -0.337 174.602 175.510 -0.951 0.000 1.156 333 N CA 0.028 52.760 53.050 -0.530 0.000 0.831 333 N CB 2.045 40.429 38.487 -0.172 0.000 1.379 333 N HN 0.752 nan 8.380 nan 0.000 0.536 334 S N 3.082 118.191 115.700 -0.985 0.000 2.359 334 S HA -0.113 4.358 4.470 0.002 0.000 0.224 334 S C 1.542 175.973 174.600 -0.282 0.000 1.035 334 S CA 1.455 59.365 58.200 -0.483 0.000 1.018 334 S CB 0.171 63.403 63.200 0.054 0.000 0.876 334 S HN 0.621 nan 8.310 nan 0.000 0.448 335 K N 0.458 120.748 120.400 -0.182 0.000 2.002 335 K HA -0.021 4.300 4.320 0.002 0.000 0.209 335 K C 2.087 178.607 176.600 -0.134 0.000 1.048 335 K CA 1.530 57.743 56.287 -0.123 0.000 0.930 335 K CB -0.376 32.084 32.500 -0.067 0.000 0.714 335 K HN 0.373 nan 8.250 nan 0.000 0.438 336 L N -0.212 120.938 121.223 -0.122 0.000 2.313 336 L HA 0.023 4.364 4.340 0.002 0.000 0.214 336 L C 1.030 177.892 176.870 -0.013 0.000 1.119 336 L CA 0.563 55.372 54.840 -0.052 0.000 0.809 336 L CB -0.388 41.651 42.059 -0.033 0.000 0.933 336 L HN 0.516 nan 8.230 nan 0.000 0.449 337 G N 1.091 109.828 108.800 -0.106 0.000 2.256 337 G HA2 -0.256 3.705 3.960 0.002 0.000 0.272 337 G HA3 -0.256 3.705 3.960 0.002 0.000 0.272 337 G C -0.219 174.791 174.900 0.183 0.000 1.076 337 G CA -0.123 44.986 45.100 0.015 0.000 0.882 337 G HN 0.227 nan 8.290 nan 0.000 0.497 338 L N -0.048 121.214 121.223 0.065 0.000 2.365 338 L HA 0.703 5.044 4.340 0.002 0.000 0.273 338 L C -0.012 176.913 176.870 0.091 0.000 1.000 338 L CA -0.872 54.013 54.840 0.075 0.000 0.819 338 L CB 2.423 44.492 42.059 0.017 0.000 1.284 338 L HN 0.089 nan 8.230 nan 0.000 0.418 339 S N 1.838 117.528 115.700 -0.017 0.000 2.622 339 S HA 0.421 4.892 4.470 0.002 0.000 0.283 339 S C -1.197 173.335 174.600 -0.114 0.000 1.197 339 S CA -0.569 57.415 58.200 -0.360 0.000 1.146 339 S CB 0.742 63.285 63.200 -1.094 0.000 1.007 339 S HN 0.549 nan 8.310 nan 0.000 0.478 340 D N 2.437 122.952 120.400 0.192 0.000 2.990 340 D HA 0.273 4.914 4.640 0.002 0.000 0.227 340 D C 0.692 177.261 176.300 0.448 0.000 1.249 340 D CA -0.537 53.655 54.000 0.320 0.000 0.891 340 D CB 1.228 42.116 40.800 0.147 0.000 1.647 340 D HN 0.140 nan 8.370 nan 0.000 0.530 341 M N 1.813 121.657 119.600 0.406 0.000 2.460 341 M HA -0.010 4.471 4.480 0.002 0.000 0.263 341 M C 0.691 177.129 176.300 0.231 0.000 1.071 341 M CA 0.793 56.245 55.300 0.254 0.000 1.096 341 M CB -0.624 32.052 32.600 0.126 0.000 1.408 341 M HN 0.323 nan 8.290 nan 0.000 0.463 342 N N 0.018 118.834 118.700 0.194 0.000 2.238 342 N HA 0.054 4.795 4.740 0.002 0.000 0.222 342 N C 1.310 176.873 175.510 0.089 0.000 1.133 342 N CA -0.006 53.130 53.050 0.144 0.000 0.854 342 N CB 0.559 39.103 38.487 0.095 0.000 1.041 342 N HN 0.203 nan 8.380 nan 0.000 0.510 343 L N -0.050 121.214 121.223 0.069 0.000 2.156 343 L HA 0.078 4.419 4.340 0.002 0.000 0.208 343 L C -0.335 176.274 176.870 -0.436 0.000 1.095 343 L CA 1.388 56.092 54.840 -0.227 0.000 0.770 343 L CB -0.163 41.687 42.059 -0.349 0.000 0.914 343 L HN 0.026 nan 8.230 nan 0.000 0.439 344 Y N -0.933 119.489 120.300 0.204 0.000 2.391 344 Y HA 0.319 4.870 4.550 0.002 0.000 0.341 344 Y C -0.018 175.936 175.900 0.091 0.000 0.965 344 Y CA -1.159 56.986 58.100 0.075 0.000 1.067 344 Y CB 1.126 39.568 38.460 -0.029 0.000 1.199 344 Y HN -0.176 nan 8.280 nan 0.000 0.450 345 D N 2.447 122.934 120.400 0.144 0.000 2.741 345 D HA 0.079 4.720 4.640 0.002 0.000 0.233 345 D C 0.579 176.940 176.300 0.102 0.000 1.160 345 D CA 0.341 54.412 54.000 0.118 0.000 1.003 345 D CB -0.043 40.788 40.800 0.051 0.000 1.064 345 D HN 0.795 nan 8.370 nan 0.000 0.503 346 H N 0.353 119.576 119.070 0.256 0.000 2.387 346 H HA -0.067 4.490 4.556 0.002 0.000 0.299 346 H C 1.731 177.225 175.328 0.277 0.000 1.090 346 H CA 1.225 57.468 56.048 0.326 0.000 1.332 346 H CB 0.533 30.483 29.762 0.314 0.000 1.386 346 H HN 0.348 nan 8.280 nan 0.000 0.516 347 E N 0.305 120.696 120.200 0.318 0.000 2.072 347 E HA -0.138 4.213 4.350 0.002 0.000 0.191 347 E C 2.155 178.844 176.600 0.148 0.000 0.985 347 E CA 0.736 57.268 56.400 0.220 0.000 0.801 347 E CB -0.079 29.723 29.700 0.170 0.000 0.750 347 E HN 0.385 nan 8.360 nan 0.000 0.452 348 L N 0.778 122.064 121.223 0.104 0.000 2.046 348 L HA -0.177 4.164 4.340 0.002 0.000 0.208 348 L C 2.240 179.102 176.870 -0.014 0.000 1.077 348 L CA 1.017 55.883 54.840 0.043 0.000 0.747 348 L CB 0.016 42.090 42.059 0.026 0.000 0.896 348 L HN 0.008 nan 8.230 nan 0.000 0.432 349 V N -0.831 119.036 119.914 -0.080 0.000 2.300 349 V HA -0.194 3.927 4.120 0.002 0.000 0.241 349 V C 1.938 177.837 176.094 -0.326 0.000 1.034 349 V CA 1.730 63.851 62.300 -0.298 0.000 1.021 349 V CB -0.478 31.000 31.823 -0.575 0.000 0.662 349 V HN 0.313 nan 8.190 nan 0.000 0.458 350 F N 0.521 120.515 119.950 0.074 0.000 2.698 350 F HA 0.420 4.948 4.527 0.002 0.000 0.295 350 F C 1.898 177.769 175.800 0.119 0.000 1.124 350 F CA 0.709 58.767 58.000 0.096 0.000 1.426 350 F CB -0.453 38.615 39.000 0.112 0.000 1.120 350 F HN 0.286 nan 8.300 nan 0.000 0.583 351 G N 1.157 110.108 108.800 0.253 0.000 2.147 351 G HA2 -0.139 3.822 3.960 0.002 0.000 0.244 351 G HA3 -0.139 3.822 3.960 0.002 0.000 0.244 351 G C -0.115 174.895 174.900 0.184 0.000 1.005 351 G CA 0.251 45.465 45.100 0.191 0.000 0.713 351 G HN 0.685 nan 8.290 nan 0.000 0.515 352 V N -3.378 116.667 119.914 0.220 0.000 3.007 352 V HA 0.934 5.055 4.120 0.002 0.000 0.311 352 V C 0.002 176.194 176.094 0.163 0.000 1.120 352 V CA -0.168 62.227 62.300 0.157 0.000 0.980 352 V CB 1.835 33.731 31.823 0.121 0.000 1.033 352 V HN 1.129 nan 8.190 nan 0.000 0.429 353 S N 2.088 117.854 115.700 0.110 0.000 2.608 353 S HA 0.730 5.201 4.470 0.002 0.000 0.291 353 S C 0.089 174.726 174.600 0.062 0.000 1.146 353 S CA -0.768 57.497 58.200 0.109 0.000 1.043 353 S CB 1.214 64.467 63.200 0.088 0.000 1.037 353 S HN 0.824 nan 8.310 nan 0.000 0.520 354 L N 3.519 124.779 121.223 0.062 0.000 3.122 354 L HA 0.383 4.724 4.340 0.002 0.000 0.274 354 L C 0.637 177.562 176.870 0.091 0.000 1.222 354 L CA 0.037 54.888 54.840 0.019 0.000 1.028 354 L CB 0.091 42.075 42.059 -0.124 0.000 1.386 354 L HN 0.588 nan 8.230 nan 0.000 0.578 355 K N 0.007 120.459 120.400 0.086 0.000 2.593 355 K HA 0.218 4.539 4.320 0.002 0.000 0.208 355 K C 0.663 177.281 176.600 0.031 0.000 1.051 355 K CA -0.234 56.093 56.287 0.067 0.000 1.111 355 K CB 0.462 33.007 32.500 0.075 0.000 0.849 355 K HN 0.157 nan 8.250 nan 0.000 0.479 356 N N 0.818 119.530 118.700 0.020 0.000 2.368 356 N HA 0.068 4.809 4.740 0.002 0.000 0.178 356 N C 0.565 176.063 175.510 -0.020 0.000 1.021 356 N CA 0.672 53.720 53.050 -0.002 0.000 0.875 356 N CB 0.254 38.734 38.487 -0.010 0.000 1.020 356 N HN 0.168 nan 8.380 nan 0.000 0.433 357 M N 2.370 121.958 119.600 -0.020 0.000 2.228 357 M HA 0.039 4.520 4.480 0.002 0.000 0.351 357 M C 0.137 176.425 176.300 -0.021 0.000 1.233 357 M CA -0.221 55.060 55.300 -0.032 0.000 1.129 357 M CB 0.372 32.958 32.600 -0.022 0.000 1.604 357 M HN 0.137 nan 8.290 nan 0.000 0.457 358 N N 2.054 120.737 118.700 -0.028 0.000 2.448 358 N HA 0.226 4.967 4.740 0.002 0.000 0.274 358 N C 0.283 175.770 175.510 -0.037 0.000 1.239 358 N CA -0.732 52.292 53.050 -0.043 0.000 0.982 358 N CB 0.569 39.035 38.487 -0.035 0.000 1.199 358 N HN 0.535 nan 8.380 nan 0.000 0.576 359 K N -0.830 119.522 120.400 -0.080 0.000 2.074 359 K HA -0.218 4.103 4.320 0.002 0.000 0.209 359 K C 1.714 178.340 176.600 0.044 0.000 1.048 359 K CA 1.839 58.087 56.287 -0.065 0.000 0.926 359 K CB -0.590 31.838 32.500 -0.120 0.000 0.713 359 K HN 0.632 nan 8.250 nan 0.000 0.444 360 A N 1.096 123.937 122.820 0.034 0.000 1.873 360 A HA -0.183 4.138 4.320 0.002 0.000 0.215 360 A C 1.842 179.483 177.584 0.095 0.000 1.186 360 A CA 1.684 53.752 52.037 0.051 0.000 0.616 360 A CB -0.465 18.549 19.000 0.023 0.000 0.823 360 A HN 0.471 nan 8.150 nan 0.000 0.442 361 E N -0.235 120.019 120.200 0.091 0.000 2.051 361 E HA -0.205 4.146 4.350 0.002 0.000 0.192 361 E C 2.283 179.012 176.600 0.214 0.000 0.991 361 E CA 1.205 57.693 56.400 0.148 0.000 0.799 361 E CB -0.256 29.439 29.700 -0.009 0.000 0.748 361 E HN 0.532 nan 8.360 nan 0.000 0.449 362 R N 0.329 120.912 120.500 0.139 0.000 2.105 362 R HA -0.143 4.198 4.340 0.002 0.000 0.239 362 R C 2.394 178.803 176.300 0.182 0.000 1.135 362 R CA 0.836 57.037 56.100 0.169 0.000 0.967 362 R CB -0.326 30.080 30.300 0.177 0.000 0.861 362 R HN 0.111 nan 8.270 nan 0.000 0.442 363 L N 0.390 121.704 121.223 0.152 0.000 2.072 363 L HA -0.089 4.252 4.340 0.002 0.000 0.205 363 L C 2.015 178.925 176.870 0.067 0.000 1.079 363 L CA 1.903 56.794 54.840 0.085 0.000 0.752 363 L CB -0.541 41.549 42.059 0.052 0.000 0.906 363 L HN 0.042 nan 8.230 nan 0.000 0.436 364 T N -0.804 113.811 114.554 0.102 0.000 2.777 364 T HA -0.099 4.252 4.350 0.002 0.000 0.266 364 T C 1.004 175.648 174.700 -0.093 0.000 1.040 364 T CA 1.212 63.315 62.100 0.004 0.000 1.141 364 T CB -0.296 68.584 68.868 0.021 0.000 0.868 364 T HN 0.140 nan 8.240 nan 0.000 0.444 365 F N 1.178 121.141 119.950 0.021 0.000 2.777 365 F HA 0.411 4.939 4.527 0.002 0.000 0.291 365 F C 1.648 177.467 175.800 0.031 0.000 1.187 365 F CA -0.782 57.233 58.000 0.024 0.000 1.406 365 F CB -0.717 38.296 39.000 0.021 0.000 0.982 365 F HN 0.221 nan 8.300 nan 0.000 0.509 366 G N 1.026 109.900 108.800 0.124 0.000 2.283 366 G HA2 -0.411 3.550 3.960 0.002 0.000 0.280 366 G HA3 -0.411 3.550 3.960 0.002 0.000 0.280 366 G C 1.109 176.075 174.900 0.110 0.000 1.029 366 G CA 0.887 46.045 45.100 0.097 0.000 0.840 366 G HN 0.461 nan 8.290 nan 0.000 0.505 367 E N -0.368 119.914 120.200 0.137 0.000 2.364 367 E HA 0.392 4.743 4.350 0.002 0.000 0.196 367 E C 0.951 177.637 176.600 0.144 0.000 0.990 367 E CA 1.105 57.583 56.400 0.129 0.000 0.886 367 E CB 0.352 30.136 29.700 0.139 0.000 0.866 367 E HN 0.641 nan 8.360 nan 0.000 0.493 368 S N -0.968 114.828 115.700 0.159 0.000 2.565 368 S HA 0.710 5.181 4.470 0.002 0.000 0.269 368 S C -1.995 172.662 174.600 0.095 0.000 1.153 368 S CA -0.436 57.884 58.200 0.199 0.000 0.835 368 S CB 0.427 63.861 63.200 0.390 0.000 1.122 368 S HN 0.328 nan 8.310 nan 0.000 0.462 369 L N -0.154 121.100 121.223 0.052 0.000 3.176 369 L HA 0.621 4.962 4.340 0.002 0.000 0.294 369 L C -0.883 175.922 176.870 -0.109 0.000 0.981 369 L CA -0.888 53.797 54.840 -0.258 0.000 1.015 369 L CB 0.696 42.663 42.059 -0.153 0.000 1.591 369 L HN 0.783 nan 8.230 nan 0.000 0.371 370 M N 1.093 120.574 119.600 -0.198 0.000 2.200 370 M HA 0.451 4.932 4.480 0.002 0.000 0.355 370 M C 0.343 176.682 176.300 0.065 0.000 1.283 370 M CA 0.915 56.241 55.300 0.044 0.000 1.124 370 M CB 0.901 33.511 32.600 0.017 0.000 1.625 370 M HN 0.980 nan 8.290 nan 0.000 0.463 371 T N -0.149 114.472 114.554 0.111 0.000 2.993 371 T HA 0.219 4.570 4.350 0.002 0.000 0.260 371 T C -0.132 174.662 174.700 0.157 0.000 0.939 371 T CA -0.169 61.997 62.100 0.110 0.000 0.886 371 T CB -0.002 68.932 68.868 0.110 0.000 1.209 371 T HN 0.802 nan 8.240 nan 0.000 0.518 372 H N 0.350 119.392 119.070 -0.045 0.000 3.012 372 H HA 0.747 5.304 4.556 0.002 0.000 0.367 372 H C -1.697 173.429 175.328 -0.337 0.000 1.211 372 H CA -0.258 55.711 56.048 -0.132 0.000 1.139 372 H CB 1.883 31.568 29.762 -0.129 0.000 1.838 372 H HN 0.365 nan 8.280 nan 0.000 0.550 373 A N 4.359 126.613 122.820 -0.943 0.000 2.342 373 A HA 0.780 5.101 4.320 0.002 0.000 0.323 373 A C -0.956 175.779 177.584 -1.414 0.000 1.125 373 A CA -0.587 50.737 52.037 -1.189 0.000 0.785 373 A CB 0.781 19.152 19.000 -1.048 0.000 1.221 373 A HN 0.683 nan 8.150 nan 0.000 0.463 374 M N 0.188 118.835 119.600 -1.588 0.000 2.948 374 M HA 0.493 4.974 4.480 0.002 0.000 0.278 374 M C -0.958 174.749 176.300 -0.989 0.000 1.293 374 M CA -0.540 54.009 55.300 -1.252 0.000 0.777 374 M CB 2.516 34.405 32.600 -1.185 0.000 1.713 374 M HN 0.552 nan 8.290 nan 0.000 0.444 375 T N 0.872 115.141 114.554 -0.475 0.000 2.812 375 T HA 0.588 4.939 4.350 0.002 0.000 0.282 375 T C -1.040 173.712 174.700 0.087 0.000 0.990 375 T CA -0.408 61.638 62.100 -0.090 0.000 0.960 375 T CB 0.536 69.393 68.868 -0.019 0.000 0.948 375 T HN 0.259 nan 8.240 nan 0.000 0.438 376 F N 2.399 122.529 119.950 0.301 0.000 2.412 376 F HA 0.357 4.885 4.527 0.002 0.000 0.348 376 F C 1.848 177.731 175.800 0.139 0.000 1.102 376 F CA -0.293 57.802 58.000 0.158 0.000 1.196 376 F CB 1.335 40.352 39.000 0.029 0.000 1.144 376 F HN 0.708 nan 8.300 nan 0.000 0.541 377 T N -0.401 114.344 114.554 0.319 0.000 3.087 377 T HA 0.676 5.027 4.350 0.002 0.000 0.283 377 T C -0.127 174.634 174.700 0.102 0.000 0.956 377 T CA 0.092 62.317 62.100 0.209 0.000 0.894 377 T CB 0.236 69.245 68.868 0.236 0.000 1.160 377 T HN 0.713 nan 8.240 nan 0.000 0.532 378 A N 0.111 122.949 122.820 0.030 0.000 2.586 378 A HA 0.823 5.144 4.320 0.002 0.000 0.291 378 A C -1.788 175.729 177.584 -0.112 0.000 1.062 378 A CA -0.499 51.493 52.037 -0.076 0.000 0.666 378 A CB 1.566 20.427 19.000 -0.232 0.000 1.281 378 A HN 0.960 nan 8.150 nan 0.000 0.421 379 V N -0.041 119.854 119.914 -0.033 0.000 3.147 379 V HA 0.807 4.928 4.120 0.002 0.000 0.299 379 V C -1.025 175.087 176.094 0.030 0.000 1.302 379 V CA -0.109 62.078 62.300 -0.190 0.000 1.015 379 V CB 2.429 33.830 31.823 -0.704 0.000 1.086 379 V HN 1.389 nan 8.190 nan 0.000 0.437 380 S N 3.142 118.810 115.700 -0.053 0.000 2.513 380 S HA 0.655 5.126 4.470 0.002 0.000 0.299 380 S C -0.944 173.663 174.600 0.010 0.000 1.087 380 S CA -0.660 57.554 58.200 0.022 0.000 1.012 380 S CB 1.793 64.967 63.200 -0.043 0.000 1.044 380 S HN 0.806 nan 8.310 nan 0.000 0.485 381 E N 1.228 121.467 120.200 0.065 0.000 2.227 381 E HA 0.303 4.654 4.350 0.002 0.000 0.268 381 E C -0.616 175.935 176.600 -0.081 0.000 0.990 381 E CA -0.799 55.589 56.400 -0.020 0.000 0.856 381 E CB 1.311 30.995 29.700 -0.027 0.000 1.159 381 E HN 0.342 nan 8.360 nan 0.000 0.401 382 K N 2.093 122.404 120.400 -0.149 0.000 2.276 382 K HA 0.028 4.349 4.320 0.002 0.000 0.283 382 K C -0.565 175.975 176.600 -0.100 0.000 1.044 382 K CA -0.566 55.654 56.287 -0.112 0.000 0.944 382 K CB 0.519 32.946 32.500 -0.121 0.000 1.012 382 K HN 0.371 nan 8.250 nan 0.000 0.472 383 D N 3.583 123.940 120.400 -0.071 0.000 2.548 383 D HA -0.123 4.518 4.640 0.002 0.000 0.231 383 D C 0.708 176.971 176.300 -0.062 0.000 1.142 383 D CA 1.265 55.230 54.000 -0.058 0.000 0.866 383 D CB 0.624 41.396 40.800 -0.046 0.000 1.190 383 D HN 0.867 nan 8.370 nan 0.000 0.469 384 D N 0.364 120.732 120.400 -0.053 0.000 2.462 384 D HA -0.230 4.411 4.640 0.002 0.000 0.172 384 D C -0.468 175.791 176.300 -0.069 0.000 1.218 384 D CA 1.635 55.604 54.000 -0.052 0.000 1.131 384 D CB -0.544 40.229 40.800 -0.044 0.000 1.155 384 D HN 0.530 nan 8.370 nan 0.000 0.443 385 Q N 0.637 120.379 119.800 -0.097 0.000 2.288 385 Q HA 0.201 4.542 4.340 0.002 0.000 0.258 385 Q C 0.508 176.408 176.000 -0.168 0.000 0.957 385 Q CA -0.120 55.603 55.803 -0.133 0.000 0.919 385 Q CB 1.250 29.888 28.738 -0.168 0.000 1.185 385 Q HN 0.314 nan 8.270 nan 0.000 0.408 386 D N 2.459 122.771 120.400 -0.147 0.000 2.077 386 D HA -0.093 4.548 4.640 0.002 0.000 0.197 386 D C 0.994 177.151 176.300 -0.238 0.000 0.983 386 D CA 1.310 55.225 54.000 -0.141 0.000 0.841 386 D CB 0.049 40.797 40.800 -0.087 0.000 0.992 386 D HN 0.750 nan 8.370 nan 0.000 0.450 387 G N -0.184 108.454 108.800 -0.270 0.000 4.125 387 G HA2 0.490 4.451 3.960 0.002 0.000 0.301 387 G HA3 0.490 4.451 3.960 0.002 0.000 0.301 387 G C -0.387 174.048 174.900 -0.775 0.000 1.273 387 G CA -0.039 44.814 45.100 -0.411 0.000 1.095 387 G HN 0.347 nan 8.290 nan 0.000 0.582 388 A N 0.282 122.538 122.820 -0.939 0.000 2.350 388 A HA 0.920 5.241 4.320 0.002 0.000 0.324 388 A C -1.217 175.721 177.584 -1.077 0.000 1.118 388 A CA -0.622 50.934 52.037 -0.802 0.000 0.783 388 A CB 1.391 20.178 19.000 -0.356 0.000 1.236 388 A HN 0.194 nan 8.150 nan 0.000 0.457 389 F N -0.150 119.740 119.950 -0.099 0.000 2.593 389 F HA 0.582 5.110 4.527 0.002 0.000 0.320 389 F C 1.472 177.198 175.800 -0.124 0.000 1.060 389 F CA -0.033 57.852 58.000 -0.193 0.000 0.940 389 F CB 2.382 41.140 39.000 -0.404 0.000 1.268 389 F HN 0.617 nan 8.300 nan 0.000 0.475 390 T N -2.539 112.021 114.554 0.010 0.000 3.056 390 T HA 0.284 4.635 4.350 0.002 0.000 0.241 390 T C 0.006 174.737 174.700 0.053 0.000 1.006 390 T CA 0.201 62.313 62.100 0.020 0.000 1.115 390 T CB 0.111 68.962 68.868 -0.028 0.000 0.939 390 T HN 0.638 nan 8.240 nan 0.000 0.462 391 K N -0.839 119.519 120.400 -0.071 0.000 2.579 391 K HA 0.574 4.895 4.320 0.002 0.000 0.284 391 K C -2.252 174.294 176.600 -0.091 0.000 0.990 391 K CA -1.187 55.151 56.287 0.085 0.000 0.880 391 K CB 1.006 33.588 32.500 0.136 0.000 1.488 391 K HN 0.244 nan 8.250 nan 0.000 0.425 392 W N 0.741 122.240 121.300 0.331 0.000 2.844 392 W HA 0.541 5.202 4.660 0.002 0.000 0.340 392 W C -0.420 176.146 176.519 0.078 0.000 1.093 392 W CA -0.766 56.680 57.345 0.167 0.000 1.212 392 W CB 1.787 31.262 29.460 0.025 0.000 1.422 392 W HN 0.571 nan 8.180 nan 0.000 0.515 393 R N 1.372 121.760 120.500 -0.186 0.000 2.407 393 R HA 0.753 5.094 4.340 0.002 0.000 0.303 393 R C -1.562 174.839 176.300 0.169 0.000 0.981 393 R CA -0.459 55.420 56.100 -0.368 0.000 0.905 393 R CB 1.135 30.755 30.300 -1.134 0.000 1.099 393 R HN 0.449 nan 8.270 nan 0.000 0.459 394 V N 3.755 123.808 119.914 0.232 0.000 2.540 394 V HA 0.255 4.376 4.120 0.002 0.000 0.302 394 V C -0.504 175.565 176.094 -0.042 0.000 1.035 394 V CA -0.819 61.564 62.300 0.139 0.000 0.873 394 V CB 1.591 33.454 31.823 0.067 0.000 0.992 394 V HN 0.820 nan 8.190 nan 0.000 0.428 395 E N 4.463 124.518 120.200 -0.242 0.000 2.130 395 E HA 0.313 4.664 4.350 0.002 0.000 0.284 395 E C -0.328 175.967 176.600 -0.508 0.000 1.018 395 E CA -0.225 55.727 56.400 -0.746 0.000 0.817 395 E CB 0.840 30.262 29.700 -0.464 0.000 1.078 395 E HN 0.799 nan 8.360 nan 0.000 0.396 396 N N 1.787 120.171 118.700 -0.527 0.000 2.491 396 N HA 0.208 4.949 4.740 0.002 0.000 0.279 396 N C -0.428 174.828 175.510 -0.424 0.000 1.236 396 N CA -0.402 52.331 53.050 -0.529 0.000 0.982 396 N CB 0.897 38.993 38.487 -0.651 0.000 1.194 396 N HN 0.449 nan 8.380 nan 0.000 0.582 397 S N -0.106 115.316 115.700 -0.463 0.000 2.668 397 S HA 0.276 4.747 4.470 0.002 0.000 0.244 397 S C -0.956 173.581 174.600 -0.104 0.000 1.140 397 S CA -0.796 57.250 58.200 -0.256 0.000 1.134 397 S CB -0.336 62.710 63.200 -0.257 0.000 0.954 397 S HN 0.550 nan 8.310 nan 0.000 0.490 398 W N 2.125 123.254 121.300 -0.285 0.000 2.570 398 W HA 0.626 5.287 4.660 0.001 0.000 0.410 398 W C 1.097 177.528 176.519 -0.147 0.000 0.889 398 W CA -0.618 56.560 57.345 -0.278 0.000 2.386 398 W CB -0.367 28.846 29.460 -0.412 0.000 1.228 398 W HN 0.774 nan 8.180 nan 0.000 0.692 399 G N 1.052 109.899 108.800 0.079 0.000 2.828 399 G HA2 -0.331 3.630 3.960 0.002 0.000 0.463 399 G HA3 -0.331 3.630 3.960 0.002 0.000 0.463 399 G C 0.587 175.558 174.900 0.118 0.000 1.394 399 G CA 0.084 45.229 45.100 0.074 0.000 0.862 399 G HN 0.259 nan 8.290 nan 0.000 0.540 400 E N -0.731 119.525 120.200 0.095 0.000 2.435 400 E HA -0.004 4.347 4.350 0.002 0.000 0.195 400 E C 1.188 177.842 176.600 0.090 0.000 1.029 400 E CA 0.794 57.254 56.400 0.099 0.000 0.865 400 E CB 0.016 29.757 29.700 0.069 0.000 0.833 400 E HN 0.452 nan 8.360 nan 0.000 0.510 401 D N -0.001 120.456 120.400 0.094 0.000 2.349 401 D HA -0.070 4.571 4.640 0.002 0.000 0.224 401 D C 0.304 176.671 176.300 0.111 0.000 1.029 401 D CA 0.448 54.490 54.000 0.071 0.000 0.879 401 D CB -0.042 40.786 40.800 0.047 0.000 0.906 401 D HN 0.296 nan 8.370 nan 0.000 0.528 402 H N 0.320 119.438 119.070 0.081 0.000 2.467 402 H HA 0.395 4.952 4.556 0.002 0.000 0.331 402 H C 1.142 176.533 175.328 0.105 0.000 1.120 402 H CA 0.596 56.720 56.048 0.127 0.000 1.270 402 H CB 1.138 31.054 29.762 0.256 0.000 1.466 402 H HN 0.148 nan 8.280 nan 0.000 0.504 403 G N 3.422 111.814 108.800 -0.680 0.000 2.627 403 G HA2 -0.339 3.622 3.960 0.002 0.000 0.312 403 G HA3 -0.339 3.622 3.960 0.002 0.000 0.312 403 G C 0.082 174.893 174.900 -0.148 0.000 1.299 403 G CA 0.601 45.419 45.100 -0.471 0.000 0.989 403 G HN 0.932 nan 8.290 nan 0.000 0.547 404 H N 2.323 121.299 119.070 -0.156 0.000 2.914 404 H HA 0.237 4.794 4.556 0.002 0.000 0.264 404 H C 0.474 175.819 175.328 0.028 0.000 1.433 404 H CA 0.090 56.036 56.048 -0.170 0.000 1.342 404 H CB -0.371 29.089 29.762 -0.502 0.000 1.582 404 H HN 0.444 nan 8.280 nan 0.000 0.525 405 K N 3.151 123.492 120.400 -0.100 0.000 3.156 405 K HA -0.203 4.118 4.320 0.002 0.000 0.266 405 K C 0.996 177.740 176.600 0.239 0.000 0.966 405 K CA 0.915 57.221 56.287 0.032 0.000 0.719 405 K CB -1.949 30.535 32.500 -0.027 0.000 1.333 405 K HN 1.075 nan 8.250 nan 0.000 0.468 406 G N -1.760 107.176 108.800 0.227 0.000 2.176 406 G HA2 -0.358 3.603 3.960 0.002 0.000 0.253 406 G HA3 -0.358 3.603 3.960 0.002 0.000 0.253 406 G C -0.081 174.890 174.900 0.117 0.000 0.979 406 G CA 0.570 45.815 45.100 0.241 0.000 0.641 406 G HN 0.373 nan 8.290 nan 0.000 0.530 407 Y N -0.607 119.797 120.300 0.173 0.000 2.528 407 Y HA 0.778 5.329 4.550 0.002 0.000 0.335 407 Y C 0.790 176.825 175.900 0.224 0.000 1.093 407 Y CA -1.102 57.110 58.100 0.187 0.000 1.134 407 Y CB 1.527 40.108 38.460 0.203 0.000 1.253 407 Y HN 0.107 nan 8.280 nan 0.000 0.478 408 L N 1.400 122.843 121.223 0.367 0.000 2.301 408 L HA 0.602 4.943 4.340 0.002 0.000 0.264 408 L C -1.147 175.953 176.870 0.383 0.000 1.016 408 L CA -1.009 54.038 54.840 0.345 0.000 0.821 408 L CB 2.138 44.331 42.059 0.223 0.000 1.346 408 L HN 0.627 nan 8.230 nan 0.000 0.429 409 C N 3.388 122.875 119.300 0.312 0.000 2.316 409 C HA 0.577 5.038 4.460 0.002 0.000 0.324 409 C C -0.098 175.003 174.990 0.185 0.000 1.226 409 C CA -0.599 58.564 59.018 0.242 0.000 1.450 409 C CB 0.387 28.025 27.740 -0.171 0.000 2.123 409 C HN 0.825 nan 8.230 nan 0.000 0.454 410 M N 7.206 126.972 119.600 0.277 0.000 2.149 410 M HA 0.374 4.855 4.480 0.002 0.000 0.342 410 M C 0.561 177.120 176.300 0.430 0.000 1.068 410 M CA 0.082 55.528 55.300 0.243 0.000 0.991 410 M CB 1.619 34.359 32.600 0.232 0.000 1.596 410 M HN 0.897 nan 8.290 nan 0.000 0.439 411 T N 0.130 114.907 114.554 0.371 0.000 2.898 411 T HA 0.079 4.430 4.350 0.002 0.000 0.301 411 T C 0.617 175.650 174.700 0.554 0.000 1.049 411 T CA -0.242 62.093 62.100 0.392 0.000 1.095 411 T CB 0.946 69.987 68.868 0.289 0.000 0.976 411 T HN 0.778 nan 8.240 nan 0.000 0.539 412 D N 0.527 121.228 120.400 0.502 0.000 2.178 412 D HA -0.127 4.514 4.640 0.002 0.000 0.201 412 D C 1.926 178.461 176.300 0.392 0.000 0.980 412 D CA 1.475 55.814 54.000 0.565 0.000 0.842 412 D CB 0.029 41.080 40.800 0.419 0.000 0.948 412 D HN 0.799 nan 8.370 nan 0.000 0.472 413 E N -0.789 119.592 120.200 0.301 0.000 2.051 413 E HA -0.193 4.158 4.350 0.002 0.000 0.192 413 E C 1.777 178.519 176.600 0.237 0.000 0.991 413 E CA 0.837 57.360 56.400 0.206 0.000 0.799 413 E CB -0.345 29.453 29.700 0.164 0.000 0.748 413 E HN 0.489 nan 8.360 nan 0.000 0.449 414 W N 1.038 122.458 121.300 0.201 0.000 2.338 414 W HA -0.210 4.451 4.660 0.002 0.000 0.304 414 W C 1.992 178.642 176.519 0.218 0.000 1.212 414 W CA 1.499 58.985 57.345 0.235 0.000 1.264 414 W CB -0.372 29.256 29.460 0.281 0.000 1.142 414 W HN 0.028 nan 8.180 nan 0.000 0.512 415 F N 0.487 120.647 119.950 0.351 0.000 2.095 415 F HA -0.336 4.192 4.527 0.002 0.000 0.298 415 F C 2.491 178.215 175.800 -0.127 0.000 1.104 415 F CA 2.065 60.119 58.000 0.089 0.000 1.232 415 F CB -0.497 38.436 39.000 -0.112 0.000 0.987 415 F HN -0.286 nan 8.300 nan 0.000 0.475 416 S N 0.134 115.955 115.700 0.201 0.000 2.359 416 S HA -0.195 4.276 4.470 0.002 0.000 0.224 416 S C 1.735 176.206 174.600 -0.216 0.000 1.035 416 S CA 1.497 59.693 58.200 -0.007 0.000 1.018 416 S CB -0.313 62.867 63.200 -0.032 0.000 0.876 416 S HN 0.426 nan 8.310 nan 0.000 0.448 417 E N 0.060 120.023 120.200 -0.395 0.000 2.076 417 E HA -0.001 4.350 4.350 0.002 0.000 0.190 417 E C 0.896 176.716 176.600 -1.300 0.000 0.979 417 E CA 1.073 56.967 56.400 -0.843 0.000 0.807 417 E CB -0.147 28.932 29.700 -1.035 0.000 0.761 417 E HN 0.707 nan 8.360 nan 0.000 0.454 418 Y N -0.512 119.278 120.300 -0.850 0.000 2.588 418 Y HA 0.214 4.765 4.550 0.002 0.000 0.247 418 Y C 0.339 175.741 175.900 -0.829 0.000 1.157 418 Y CA -0.367 57.120 58.100 -1.022 0.000 1.215 418 Y CB 1.241 38.854 38.460 -1.412 0.000 1.245 418 Y HN -0.275 nan 8.280 nan 0.000 0.534 419 V N 0.738 120.353 119.914 -0.499 0.000 2.465 419 V HA 0.027 4.148 4.120 0.002 0.000 0.279 419 V C -0.090 175.785 176.094 -0.365 0.000 1.045 419 V CA 0.173 62.299 62.300 -0.290 0.000 0.938 419 V CB 0.723 32.256 31.823 -0.482 0.000 0.986 419 V HN 0.348 nan 8.190 nan 0.000 0.467 420 Y N 2.272 122.593 120.300 0.036 0.000 2.426 420 Y HA 0.312 4.863 4.550 0.002 0.000 0.249 420 Y C 0.941 176.853 175.900 0.020 0.000 1.103 420 Y CA -0.180 57.928 58.100 0.013 0.000 1.256 420 Y CB 0.891 39.344 38.460 -0.011 0.000 1.208 420 Y HN 0.713 nan 8.280 nan 0.000 0.519 421 E N 0.301 120.620 120.200 0.199 0.000 2.380 421 E HA 0.527 4.878 4.350 0.002 0.000 0.281 421 E C -1.875 174.884 176.600 0.265 0.000 0.999 421 E CA -0.922 55.599 56.400 0.200 0.000 0.800 421 E CB 2.033 31.842 29.700 0.182 0.000 1.228 421 E HN -0.094 nan 8.360 nan 0.000 0.436 422 V N -0.483 119.578 119.914 0.245 0.000 3.130 422 V HA 0.852 4.973 4.120 0.002 0.000 0.310 422 V C -1.367 174.828 176.094 0.168 0.000 1.158 422 V CA -0.704 61.757 62.300 0.268 0.000 1.029 422 V CB 1.904 33.827 31.823 0.166 0.000 1.057 422 V HN 0.534 nan 8.190 nan 0.000 0.436 423 V N 2.956 122.942 119.914 0.121 0.000 2.525 423 V HA 0.764 4.885 4.120 0.002 0.000 0.299 423 V C -0.172 175.848 176.094 -0.124 0.000 1.034 423 V CA 0.084 62.269 62.300 -0.191 0.000 0.863 423 V CB 1.581 32.986 31.823 -0.696 0.000 0.999 423 V HN 1.309 nan 8.190 nan 0.000 0.423 424 V N 1.056 120.901 119.914 -0.114 0.000 3.102 424 V HA 0.722 4.843 4.120 0.002 0.000 0.312 424 V C -0.471 175.628 176.094 0.007 0.000 1.135 424 V CA -0.989 61.302 62.300 -0.014 0.000 1.022 424 V CB 2.118 33.939 31.823 -0.003 0.000 1.056 424 V HN 0.749 nan 8.190 nan 0.000 0.436 425 D N 0.431 120.913 120.400 0.136 0.000 2.372 425 D HA 0.256 4.897 4.640 0.002 0.000 0.243 425 D C 1.285 177.621 176.300 0.059 0.000 1.121 425 D CA 0.080 54.126 54.000 0.078 0.000 0.898 425 D CB 1.239 42.094 40.800 0.092 0.000 1.202 425 D HN 0.645 nan 8.370 nan 0.000 0.428 426 R N 1.700 122.198 120.500 -0.003 0.000 2.113 426 R HA -0.264 4.077 4.340 0.002 0.000 0.244 426 R C 1.979 178.260 176.300 -0.030 0.000 1.142 426 R CA 2.275 58.374 56.100 -0.002 0.000 0.953 426 R CB -0.163 30.128 30.300 -0.014 0.000 0.860 426 R HN 0.589 nan 8.270 nan 0.000 0.438 427 K N -0.840 119.486 120.400 -0.123 0.000 2.366 427 K HA -0.202 4.119 4.320 0.002 0.000 0.202 427 K C 1.091 177.528 176.600 -0.272 0.000 1.045 427 K CA 2.000 58.151 56.287 -0.226 0.000 0.934 427 K CB -0.260 32.037 32.500 -0.338 0.000 0.746 427 K HN 0.446 nan 8.250 nan 0.000 0.470 428 H N -0.084 119.001 119.070 0.026 0.000 2.592 428 H HA 0.181 4.738 4.556 0.002 0.000 0.265 428 H C -0.059 175.304 175.328 0.058 0.000 0.955 428 H CA 0.060 56.124 56.048 0.027 0.000 1.175 428 H CB 0.502 30.264 29.762 0.001 0.000 1.433 428 H HN -0.007 nan 8.280 nan 0.000 0.537 429 V N 3.555 123.571 119.914 0.170 0.000 2.465 429 V HA 0.199 4.320 4.120 0.002 0.000 0.279 429 V C -2.034 174.158 176.094 0.164 0.000 1.045 429 V CA -1.878 60.553 62.300 0.219 0.000 0.938 429 V CB 1.422 33.370 31.823 0.209 0.000 0.986 429 V HN -0.003 nan 8.190 nan 0.000 0.467 430 P HA 0.115 nan 4.420 nan 0.000 0.268 430 P C 0.879 178.214 177.300 0.059 0.000 1.205 430 P CA -0.134 63.027 63.100 0.101 0.000 0.771 430 P CB 0.658 32.412 31.700 0.090 0.000 0.858 431 E N 2.700 122.921 120.200 0.035 0.000 2.114 431 E HA -0.259 4.092 4.350 0.002 0.000 0.199 431 E C 1.586 178.190 176.600 0.007 0.000 1.008 431 E CA 1.706 58.117 56.400 0.020 0.000 0.810 431 E CB -0.351 29.356 29.700 0.012 0.000 0.739 431 E HN 0.675 nan 8.360 nan 0.000 0.456 432 E N 0.534 120.731 120.200 -0.006 0.000 2.171 432 E HA -0.148 4.203 4.350 0.002 0.000 0.197 432 E C 2.131 178.708 176.600 -0.039 0.000 0.997 432 E CA 1.461 57.846 56.400 -0.025 0.000 0.810 432 E CB -0.287 29.389 29.700 -0.039 0.000 0.738 432 E HN 0.095 nan 8.360 nan 0.000 0.467 433 V N 1.552 121.441 119.914 -0.043 0.000 2.379 433 V HA -0.138 3.983 4.120 0.002 0.000 0.243 433 V C 2.410 178.514 176.094 0.018 0.000 1.035 433 V CA 0.972 63.243 62.300 -0.048 0.000 1.035 433 V CB -0.406 31.367 31.823 -0.083 0.000 0.673 433 V HN 0.219 nan 8.190 nan 0.000 0.457 434 L N 0.563 121.809 121.223 0.039 0.000 2.261 434 L HA -0.192 4.149 4.340 0.002 0.000 0.216 434 L C 2.657 179.541 176.870 0.023 0.000 1.114 434 L CA 1.328 56.193 54.840 0.042 0.000 0.777 434 L CB -0.755 41.327 42.059 0.039 0.000 0.910 434 L HN 0.389 nan 8.230 nan 0.000 0.440 435 A N -0.186 122.640 122.820 0.009 0.000 1.933 435 A HA -0.137 4.184 4.320 0.002 0.000 0.218 435 A C 2.299 179.881 177.584 -0.003 0.000 1.175 435 A CA 1.535 53.572 52.037 -0.001 0.000 0.628 435 A CB -0.732 18.263 19.000 -0.008 0.000 0.814 435 A HN 0.197 nan 8.150 nan 0.000 0.444 436 V N 0.012 119.926 119.914 0.000 0.000 2.546 436 V HA -0.281 3.840 4.120 0.002 0.000 0.254 436 V C 2.356 178.451 176.094 0.000 0.000 1.076 436 V CA 1.887 64.186 62.300 -0.001 0.000 1.087 436 V CB -0.929 30.905 31.823 0.018 0.000 0.674 436 V HN 0.503 nan 8.190 nan 0.000 0.470 437 L N -0.304 120.927 121.223 0.013 0.000 2.265 437 L HA -0.089 4.252 4.340 0.002 0.000 0.215 437 L C 2.355 179.221 176.870 -0.007 0.000 1.117 437 L CA 1.510 56.357 54.840 0.011 0.000 0.782 437 L CB -0.825 41.248 42.059 0.024 0.000 0.914 437 L HN 0.311 nan 8.230 nan 0.000 0.441 438 E N 0.031 120.224 120.200 -0.012 0.000 2.371 438 E HA -0.054 4.297 4.350 0.002 0.000 0.194 438 E C 0.915 177.496 176.600 -0.031 0.000 1.012 438 E CA 0.110 56.498 56.400 -0.019 0.000 0.860 438 E CB -0.133 29.557 29.700 -0.016 0.000 0.811 438 E HN 0.690 nan 8.360 nan 0.000 0.502 439 Q N 0.854 120.630 119.800 -0.039 0.000 2.407 439 Q HA 0.237 4.578 4.340 0.002 0.000 0.214 439 Q C -0.043 175.915 176.000 -0.069 0.000 1.043 439 Q CA -0.513 55.257 55.803 -0.055 0.000 0.983 439 Q CB 0.485 29.183 28.738 -0.066 0.000 1.211 439 Q HN -0.297 nan 8.270 nan 0.000 0.564 440 E N 2.145 122.296 120.200 -0.081 0.000 2.257 440 E HA 0.181 4.532 4.350 0.002 0.000 0.278 440 E C -2.209 174.316 176.600 -0.126 0.000 1.049 440 E CA -2.147 54.199 56.400 -0.090 0.000 0.876 440 E CB 0.580 30.231 29.700 -0.083 0.000 1.035 440 E HN 0.346 nan 8.360 nan 0.000 0.419 441 P HA 0.080 nan 4.420 nan 0.000 0.271 441 P C -0.346 176.844 177.300 -0.184 0.000 1.216 441 P CA 0.060 63.064 63.100 -0.160 0.000 0.771 441 P CB 0.582 32.211 31.700 -0.118 0.000 0.864 442 I N 4.032 124.432 120.570 -0.283 0.000 2.471 442 I HA 0.147 4.318 4.170 0.002 0.000 0.286 442 I C 1.002 177.050 176.117 -0.115 0.000 1.079 442 I CA -0.445 60.714 61.300 -0.235 0.000 1.398 442 I CB 0.254 38.020 38.000 -0.390 0.000 1.403 442 I HN 0.155 nan 8.210 nan 0.000 0.530 443 I N 7.430 127.942 120.570 -0.097 0.000 2.352 443 I HA 0.240 4.411 4.170 0.002 0.000 0.290 443 I C 0.000 176.066 176.117 -0.085 0.000 1.036 443 I CA -0.236 61.007 61.300 -0.095 0.000 1.336 443 I CB 0.471 38.402 38.000 -0.115 0.000 1.407 443 I HN 0.354 nan 8.210 nan 0.000 0.497 444 L N 7.652 128.819 121.223 -0.093 0.000 2.344 444 L HA 0.517 4.858 4.340 0.002 0.000 0.272 444 L C -2.296 174.412 176.870 -0.269 0.000 1.035 444 L CA -2.072 52.691 54.840 -0.130 0.000 0.807 444 L CB 1.095 43.109 42.059 -0.074 0.000 1.237 444 L HN 0.254 nan 8.230 nan 0.000 0.442 445 P HA -0.004 nan 4.420 nan 0.000 0.267 445 P C 0.125 176.896 177.300 -0.881 0.000 1.200 445 P CA 0.034 62.590 63.100 -0.908 0.000 0.772 445 P CB 0.780 31.564 31.700 -1.526 0.000 0.855 446 A N 2.944 125.295 122.820 -0.782 0.000 1.948 446 A HA -0.175 4.146 4.320 0.002 0.000 0.220 446 A C 1.397 178.510 177.584 -0.786 0.000 1.177 446 A CA 1.886 53.655 52.037 -0.446 0.000 0.636 446 A CB -1.574 17.371 19.000 -0.090 0.000 0.815 446 A HN 0.852 nan 8.150 nan 0.000 0.449 447 W N -0.060 120.726 121.300 -0.856 0.000 3.405 447 W HA 0.452 5.113 4.660 0.002 0.000 0.300 447 W C -0.117 176.214 176.519 -0.313 0.000 1.286 447 W CA -0.927 55.854 57.345 -0.940 0.000 1.762 447 W CB -1.101 27.915 29.460 -0.740 0.000 1.087 447 W HN 0.238 nan 8.180 nan 0.000 0.703 448 D N 2.528 122.686 120.400 -0.405 0.000 2.414 448 D HA -0.013 4.628 4.640 0.002 0.000 0.242 448 D C -0.621 175.668 176.300 -0.019 0.000 1.129 448 D CA -1.119 52.786 54.000 -0.158 0.000 0.885 448 D CB 1.405 42.105 40.800 -0.168 0.000 1.198 448 D HN -0.163 nan 8.370 nan 0.000 0.437 449 P HA -0.152 nan 4.420 nan 0.000 0.225 449 P C 1.000 178.267 177.300 -0.055 0.000 1.148 449 P CA 0.750 63.846 63.100 -0.007 0.000 0.779 449 P CB 0.150 31.830 31.700 -0.033 0.000 0.780 450 M N -0.960 118.623 119.600 -0.029 0.000 2.619 450 M HA 0.119 4.600 4.480 0.002 0.000 0.251 450 M C 1.684 178.051 176.300 0.112 0.000 1.106 450 M CA 0.654 55.923 55.300 -0.051 0.000 1.086 450 M CB -1.309 31.274 32.600 -0.028 0.000 1.465 450 M HN -0.065 nan 8.290 nan 0.000 0.506 451 G N -0.976 107.919 108.800 0.158 0.000 3.523 451 G HA2 0.352 4.313 3.960 0.002 0.000 0.270 451 G HA3 0.352 4.313 3.960 0.002 0.000 0.270 451 G C 1.403 176.402 174.900 0.166 0.000 1.134 451 G CA 0.543 45.780 45.100 0.229 0.000 0.825 451 G HN 0.411 nan 8.290 nan 0.000 0.534 452 A N 0.680 123.557 122.820 0.095 0.000 2.038 452 A HA -0.114 4.207 4.320 0.002 0.000 0.224 452 A C 1.417 179.051 177.584 0.084 0.000 1.190 452 A CA 1.020 53.099 52.037 0.070 0.000 0.668 452 A CB -0.465 18.529 19.000 -0.010 0.000 0.820 452 A HN 1.028 nan 8.150 nan 0.000 0.474 453 L N -3.112 118.156 121.223 0.074 0.000 2.975 453 L HA -0.160 4.181 4.340 0.002 0.000 0.628 453 L C 0.293 177.149 176.870 -0.024 0.000 1.006 453 L CA -0.034 54.806 54.840 -0.000 0.000 1.321 453 L CB -1.600 40.460 42.059 0.002 0.000 1.705 453 L HN 0.718 nan 8.230 nan 0.000 0.822 454 A N 0.000 122.798 122.820 -0.036 0.000 2.254 454 A HA 0.000 4.321 4.320 0.002 0.000 0.244 454 A CA 0.000 52.041 52.037 0.007 0.000 0.836 454 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 454 A HN 0.000 nan 8.150 nan 0.000 0.486