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_A 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 4.971 4.470 0.020 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 -0.732 62.468 63.200 0.001 0.000 0.777 3 S HN 0.573 nan 8.310 nan 0.000 0.508 4 S N 0.584 116.285 115.700 0.002 0.000 2.646 4 S HA 0.699 5.181 4.470 0.020 0.000 0.276 4 S C 0.853 175.454 174.600 0.003 0.000 1.222 4 S CA -0.260 57.941 58.200 0.002 0.000 1.014 4 S CB 1.008 64.209 63.200 0.002 0.000 0.991 4 S HN 0.793 nan 8.310 nan 0.000 0.533 5 G N 0.964 109.766 108.800 0.003 0.000 2.578 5 G HA2 -0.253 3.719 3.960 0.020 0.000 0.275 5 G HA3 -0.253 3.719 3.960 0.020 0.000 0.275 5 G C -0.393 174.509 174.900 0.004 0.000 1.271 5 G CA -0.355 44.747 45.100 0.004 0.000 0.941 5 G HN 0.729 nan 8.290 nan 0.000 0.564 6 L N 1.326 122.552 121.223 0.004 0.000 2.525 6 L HA 0.054 4.406 4.340 0.020 0.000 0.278 6 L C 1.289 178.161 176.870 0.003 0.000 1.218 6 L CA -0.236 54.606 54.840 0.004 0.000 0.878 6 L CB 0.270 42.332 42.059 0.005 0.000 1.127 6 L HN 0.683 nan 8.230 nan 0.000 0.492 7 N N 2.006 120.707 118.700 0.002 0.000 2.406 7 N HA -0.031 4.721 4.740 0.020 0.000 0.265 7 N C 0.794 176.305 175.510 0.001 0.000 1.203 7 N CA 0.132 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 3.276 118.977 115.700 0.001 0.000 2.392 8 S HA -0.213 4.269 4.470 0.020 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 0.911 121.110 120.200 -0.001 0.000 2.072 9 E HA -0.140 4.223 4.350 0.020 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 0.026 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 0.018 120.415 120.400 -0.005 0.000 2.026 10 K HA -0.116 4.216 4.320 0.020 0.000 0.208 10 K C 2.186 178.780 176.600 -0.010 0.000 1.048 10 K CA 1.304 57.587 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 3.815 4.120 0.020 0.000 0.247 11 V C 2.411 178.498 176.094 -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 -0.107 122.708 122.820 -0.008 0.000 1.883 12 A HA -0.211 4.121 4.320 0.020 0.000 0.217 12 A C 2.443 180.015 177.584 -0.019 0.000 1.186 12 A CA 2.529 54.560 52.037 -0.010 0.000 0.624 12 A CB -0.986 18.011 19.000 -0.006 0.000 0.822 12 A HN 0.623 nan 8.150 nan 0.000 0.444 13 A N -0.509 122.299 122.820 -0.019 0.000 1.883 13 A HA -0.098 4.234 4.320 0.020 0.000 0.217 13 A C 2.244 179.804 177.584 -0.041 0.000 1.186 13 A CA 1.566 53.587 52.037 -0.026 0.000 0.624 13 A CB -0.680 18.308 19.000 -0.020 0.000 0.822 13 A HN 0.561 nan 8.150 nan 0.000 0.444 14 L N -0.247 120.951 121.223 -0.043 0.000 1.970 14 L HA -0.206 4.146 4.340 0.020 0.000 0.212 14 L C 2.397 179.205 176.870 -0.104 0.000 1.071 14 L CA 1.644 56.446 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 -0.113 120.407 120.570 -0.083 0.000 2.194 15 I HA -0.382 3.800 4.170 0.020 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 -1.350 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 1.084 120.838 119.800 -0.076 0.000 2.050 16 Q HA -0.258 4.095 4.340 0.020 0.000 0.202 16 Q C 2.354 178.300 176.000 -0.090 0.000 0.980 16 Q CA 1.946 57.712 55.803 -0.062 0.000 0.840 16 Q CB 0.008 28.724 28.738 -0.037 0.000 0.898 16 Q HN 0.414 nan 8.270 nan 0.000 0.424 17 K N 0.133 120.471 120.400 -0.103 0.000 2.026 17 K HA -0.166 4.166 4.320 0.020 0.000 0.208 17 K C 2.167 178.654 176.600 -0.188 0.000 1.048 17 K CA 1.345 57.566 56.287 -0.110 0.000 0.929 17 K CB -0.176 32.269 32.500 -0.092 0.000 0.713 17 K HN 0.240 nan 8.250 nan 0.000 0.439 18 L N 1.188 122.211 121.223 -0.333 0.000 1.990 18 L HA -0.243 4.109 4.340 0.020 0.000 0.213 18 L C 1.935 178.435 176.870 -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 4.644 4.740 0.020 0.000 0.191 19 N C 1.697 177.223 175.510 0.027 0.000 1.155 19 N CA 1.279 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 -1.379 114.305 115.700 -0.026 0.000 2.511 20 S HA 0.029 4.511 4.470 0.020 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 3.722 124.144 120.400 0.038 0.000 2.339 21 D HA 0.268 4.920 4.640 0.020 0.000 0.241 21 D C -1.229 175.151 176.300 0.133 0.000 1.183 21 D CA -2.261 51.785 54.000 0.077 0.000 0.859 21 D CB 1.713 42.563 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 -1.055 118.793 119.800 0.080 0.000 2.084 23 Q HA -0.176 4.176 4.340 0.020 0.000 0.202 23 Q C 2.172 178.214 176.000 0.070 0.000 0.978 23 Q CA 1.337 57.174 55.803 0.057 0.000 0.844 23 Q CB -0.671 28.103 28.738 0.059 0.000 0.898 23 Q HN 0.130 nan 8.270 nan 0.000 0.426 24 F N -0.126 119.822 119.950 -0.003 0.000 2.095 24 F HA -0.222 4.317 4.527 0.019 0.000 0.298 24 F C 1.757 177.555 175.800 -0.003 0.000 1.104 24 F CA 1.451 59.453 58.000 0.003 0.000 1.232 24 F CB -0.285 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 0.604 120.577 119.914 0.098 0.000 2.343 25 V HA -0.283 3.849 4.120 0.020 0.000 0.247 25 V C 2.347 178.373 176.094 -0.113 0.000 1.051 25 V CA 1.734 64.028 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 1.185 122.360 121.223 -0.079 0.000 2.017 26 L HA -0.087 4.265 4.340 0.020 0.000 0.208 26 L C 2.472 179.252 176.870 -0.151 0.000 1.073 26 L CA 2.423 57.209 54.840 -0.090 0.000 0.745 26 L CB -1.074 40.947 42.059 -0.063 0.000 0.894 26 L HN 0.215 nan 8.230 nan 0.000 0.432 27 A N -1.164 121.530 122.820 -0.211 0.000 1.933 27 A HA -0.290 4.042 4.320 0.020 0.000 0.218 27 A C 2.334 179.740 177.584 -0.297 0.000 1.175 27 A CA 1.870 53.739 52.037 -0.281 0.000 0.628 27 A CB -0.690 18.107 19.000 -0.339 0.000 0.814 27 A HN 0.685 nan 8.150 nan 0.000 0.444 28 Q N -0.418 119.155 119.800 -0.378 0.000 2.119 28 Q HA -0.174 4.178 4.340 0.020 0.000 0.201 28 Q C 1.741 177.650 176.000 -0.151 0.000 0.972 28 Q CA 1.446 57.054 55.803 -0.326 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 0.066 118.695 118.700 -0.117 0.000 2.084 29 N HA -0.159 4.593 4.740 0.020 0.000 0.190 29 N C 1.883 177.390 175.510 -0.004 0.000 1.030 29 N CA 1.899 54.921 53.050 -0.047 0.000 0.849 29 N CB -0.292 38.174 38.487 -0.035 0.000 1.012 29 N HN 0.363 nan 8.380 nan 0.000 0.423 30 V N -1.954 117.942 119.914 -0.030 0.000 2.649 30 V HA 0.218 4.350 4.120 0.020 0.000 0.248 30 V C 2.192 178.341 176.094 0.091 0.000 1.054 30 V CA 1.718 64.039 62.300 0.034 0.000 1.073 30 V CB -1.143 30.592 31.823 -0.147 0.000 0.699 30 V HN 0.145 nan 8.190 nan 0.000 0.463 31 G N 1.368 110.150 108.800 -0.029 0.000 2.448 31 G HA2 -0.208 3.764 3.960 0.020 0.000 0.219 31 G HA3 -0.208 3.764 3.960 0.020 0.000 0.219 31 G C 1.614 176.538 174.900 0.040 0.000 1.127 31 G CA 1.641 46.735 45.100 -0.010 0.000 0.766 31 G HN 0.693 nan 8.290 nan 0.000 0.552 32 T N -2.114 112.453 114.554 0.022 0.000 3.081 32 T HA 0.044 4.406 4.350 0.020 0.000 0.255 32 T C 1.874 176.576 174.700 0.004 0.000 1.113 32 T CA 1.551 63.660 62.100 0.015 0.000 1.082 32 T CB 0.016 68.884 68.868 0.000 0.000 0.939 32 T HN 0.314 nan 8.240 nan 0.000 0.506 33 T N -1.716 112.851 114.554 0.021 0.000 3.091 33 T HA 0.375 4.738 4.350 0.020 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 5.149 4.556 0.020 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 30.802 29.762 -0.023 0.000 1.854 34 H HN 0.151 nan 8.280 nan 0.000 0.551 35 D N 0.667 121.147 120.400 0.134 0.000 2.450 35 D HA -0.003 4.649 4.640 0.020 0.000 0.247 35 D C 1.007 177.349 176.300 0.072 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 4.130 4.340 0.020 0.000 0.212 36 L C 2.215 179.092 176.870 0.011 0.000 1.080 36 L CA 0.832 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 -0.557 120.638 121.223 -0.046 0.000 2.046 37 L HA -0.210 4.142 4.340 0.020 0.000 0.208 37 L C 2.227 179.136 176.870 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 41.307 42.059 -0.142 0.000 0.896 37 L HN 0.298 nan 8.230 nan 0.000 0.432 38 D N 0.474 120.906 120.400 0.055 0.000 2.178 38 D HA -0.154 4.498 4.640 0.020 0.000 0.201 38 D C 2.088 178.389 176.300 0.002 0.000 0.980 38 D CA 1.450 55.481 54.000 0.052 0.000 0.842 38 D CB -0.013 40.811 40.800 0.040 0.000 0.948 38 D HN 0.551 nan 8.370 nan 0.000 0.472 39 I N -2.315 118.234 120.570 -0.036 0.000 3.059 39 I HA -0.007 4.175 4.170 0.020 0.000 0.270 39 I C 1.523 177.584 176.117 -0.094 0.000 1.238 39 I CA 0.475 61.711 61.300 -0.106 0.000 1.478 39 I CB -0.149 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 1.012 120.290 119.300 -0.036 0.000 2.799 40 C HA 0.353 4.825 4.460 0.020 0.000 0.267 40 C C 1.054 176.138 174.990 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 -0.157 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 4.452 4.340 0.020 0.000 0.271 41 L C 0.507 177.370 176.870 -0.012 0.000 1.178 41 L CA 0.712 55.598 54.840 0.076 0.000 0.907 41 L CB -0.219 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 4.420 4.320 0.020 0.000 0.287 42 K C 1.156 177.732 176.600 -0.039 0.000 1.089 42 K CA -0.441 55.827 56.287 -0.031 0.000 0.909 42 K CB 0.578 33.070 32.500 -0.013 0.000 1.123 42 K HN 0.595 nan 8.250 nan 0.000 0.473 43 R N 4.200 124.682 120.500 -0.030 0.000 2.113 43 R HA -0.211 4.141 4.340 0.020 0.000 0.244 43 R C 1.629 177.916 176.300 -0.023 0.000 1.142 43 R CA 2.391 58.475 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 -1.055 121.755 122.820 -0.017 0.000 1.917 44 A HA -0.205 4.127 4.320 0.020 0.000 0.219 44 A C 2.260 179.835 177.584 -0.015 0.000 1.182 44 A CA 2.306 54.336 52.037 -0.012 0.000 0.633 44 A CB -1.106 17.891 19.000 -0.005 0.000 0.819 44 A HN 0.511 nan 8.150 nan 0.000 0.448 45 T N -0.596 113.947 114.554 -0.018 0.000 2.737 45 T HA -0.087 4.275 4.350 0.020 0.000 0.265 45 T C 1.900 176.582 174.700 -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 68.422 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 3.897 4.120 0.020 0.000 0.248 46 V C 2.667 178.750 176.094 -0.018 0.000 1.053 46 V CA 1.930 64.211 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 -0.018 119.771 119.800 -0.018 0.000 2.135 47 Q HA -0.237 4.116 4.340 0.020 0.000 0.204 47 Q C 2.267 178.255 176.000 -0.020 0.000 0.981 47 Q CA 1.755 57.549 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 -0.275 120.210 120.500 -0.027 0.000 2.297 48 R HA 0.219 4.571 4.340 0.020 0.000 0.197 48 R C 0.256 176.522 176.300 -0.058 0.000 0.943 48 R CA 0.175 56.253 56.100 -0.037 0.000 1.038 48 R CB 0.310 30.591 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 0.143 4.475 4.320 0.020 0.000 0.255 49 A C -0.354 177.163 177.584 -0.111 0.000 1.096 49 A CA 0.166 52.145 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 0.932 120.604 119.800 -0.213 0.000 2.323 50 Q HA 0.304 4.656 4.340 0.020 0.000 0.271 50 Q C -1.478 174.294 176.000 -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 30.468 28.738 -0.188 0.000 1.280 50 Q HN 0.867 nan 8.270 nan 0.000 0.441 51 H N 0.798 119.698 119.070 -0.283 0.000 2.640 51 H HA 0.310 4.878 4.556 0.021 0.000 0.220 51 H C -0.744 174.475 175.328 -0.182 0.000 1.852 51 H CA 0.041 55.941 56.048 -0.247 0.000 1.275 51 H CB 0.041 29.526 29.762 -0.462 0.000 1.675 51 H HN 0.108 nan 8.280 nan 0.000 0.523 52 V N 1.564 121.209 119.914 -0.448 0.000 2.789 52 V HA 0.448 4.580 4.120 0.020 0.000 0.311 52 V C -0.731 174.929 176.094 -0.723 0.000 1.073 52 V CA -0.964 61.165 62.300 -0.286 0.000 0.921 52 V CB 1.809 33.518 31.823 -0.190 0.000 1.009 52 V HN 0.198 nan 8.190 nan 0.000 0.426 53 F N 0.850 120.771 119.950 -0.049 0.000 2.588 53 F HA 0.484 5.023 4.527 0.019 0.000 0.310 53 F C 1.099 176.840 175.800 -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 0.008 0.000 1.993 54 Q HA -0.090 4.262 4.340 0.020 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 -1.011 118.098 119.070 0.065 0.000 2.551 55 H HA 0.612 5.180 4.556 0.020 0.000 0.321 55 H C -1.168 174.190 175.328 0.050 0.000 1.028 55 H CA -0.421 55.654 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 2.710 125.611 122.820 0.136 0.000 2.384 56 A HA 0.578 4.910 4.320 0.020 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 2.480 122.455 119.914 0.102 0.000 2.963 57 V HA 0.183 4.315 4.120 0.020 0.000 0.306 57 V C -0.860 175.293 176.094 0.098 0.000 1.077 57 V CA -0.930 61.437 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 1.237 64.386 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 -0.505 119.347 119.800 0.087 0.000 2.271 59 Q HA 0.267 4.619 4.340 0.020 0.000 0.268 59 Q C -1.168 174.895 176.000 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 0.527 4.889 4.350 0.020 0.000 0.268 60 E C -0.013 176.682 176.600 0.157 0.000 1.050 60 E CA -0.505 55.983 56.400 0.148 0.000 0.878 60 E CB 0.882 30.666 29.700 0.140 0.000 1.066 60 E HN 0.785 nan 8.360 nan 0.000 0.406 61 G N 1.673 110.586 108.800 0.189 0.000 2.544 61 G HA2 0.162 4.134 3.960 0.020 0.000 0.242 61 G HA3 0.162 4.134 3.960 0.020 0.000 0.242 61 G C -0.443 174.552 174.900 0.159 0.000 1.247 61 G CA -0.145 45.055 45.100 0.166 0.000 0.840 61 G HN 0.306 nan 8.290 nan 0.000 0.578 62 K N 1.881 122.361 120.400 0.132 0.000 2.535 62 K HA 0.335 4.668 4.320 0.020 0.000 0.251 62 K C -2.681 173.975 176.600 0.093 0.000 0.942 62 K CA -1.436 54.919 56.287 0.113 0.000 0.798 62 K CB 3.337 35.899 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 -0.288 177.063 177.300 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 0.051 0.000 1.163 64 I N 0.179 120.806 120.570 0.095 0.000 2.692 64 I HA 0.088 4.271 4.170 0.020 0.000 0.284 64 I C 1.371 177.534 176.117 0.075 0.000 1.159 64 I CA 0.453 61.809 61.300 0.093 0.000 1.423 64 I CB -0.569 37.491 38.000 0.101 0.000 1.380 64 I HN 0.425 nan 8.210 nan 0.000 0.580 65 T N 2.490 117.093 114.554 0.082 0.000 2.927 65 T HA 0.424 4.786 4.350 0.020 0.000 0.281 65 T C -0.081 174.656 174.700 0.062 0.000 0.998 65 T CA -0.822 61.369 62.100 0.151 0.000 1.019 65 T CB 1.982 71.057 68.868 0.345 0.000 1.061 65 T HN 0.550 nan 8.240 nan 0.000 0.518 66 N N 0.794 119.517 118.700 0.039 0.000 2.571 66 N HA 0.123 4.875 4.740 0.020 0.000 0.286 66 N C 0.666 175.934 175.510 -0.404 0.000 1.138 66 N CA -0.573 52.392 53.050 -0.142 0.000 0.859 66 N CB 2.067 40.524 38.487 -0.049 0.000 1.414 66 N HN 0.929 nan 8.380 nan 0.000 0.529 67 Q N 2.125 121.420 119.800 -0.840 0.000 2.369 67 Q HA 0.034 4.386 4.340 0.020 0.000 0.206 67 Q C -0.031 175.724 176.000 -0.407 0.000 0.963 67 Q CA 0.633 55.827 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 -0.139 120.082 120.400 -0.298 0.000 1.898 68 K HA -0.194 4.138 4.320 0.020 0.000 0.256 68 K C -0.237 176.209 176.600 -0.257 0.000 1.652 68 K CA 1.287 57.425 56.287 -0.248 0.000 0.589 68 K CB -1.583 30.791 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 4.675 4.470 0.020 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 -0.381 115.220 115.700 -0.165 0.000 2.625 70 S HA 0.678 5.160 4.470 0.020 0.000 0.271 70 S C 0.164 174.743 174.600 -0.036 0.000 1.161 70 S CA -0.734 57.392 58.200 -0.123 0.000 0.820 70 S CB 1.290 64.350 63.200 -0.234 0.000 1.137 70 S HN 0.276 nan 8.310 nan 0.000 0.470 71 G N -0.055 108.789 108.800 0.072 0.000 3.702 71 G HA2 0.229 4.201 3.960 0.020 0.000 0.288 71 G HA3 0.229 4.201 3.960 0.020 0.000 0.288 71 G C 0.462 175.574 174.900 0.353 0.000 1.193 71 G CA -0.672 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 -0.098 120.539 120.500 0.228 0.000 2.340 72 R HA 0.046 4.398 4.340 0.020 0.000 0.215 72 R C 1.930 178.398 176.300 0.280 0.000 1.017 72 R CA 0.088 56.347 56.100 0.264 0.000 1.111 72 R CB -0.660 29.765 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 4.265 4.460 0.020 0.000 0.272 73 C C 2.604 177.676 174.990 0.138 0.000 1.156 73 C CA 0.822 59.920 59.018 0.134 0.000 1.783 73 C CB -1.559 26.243 27.740 0.104 0.000 2.023 73 C HN 0.766 nan 8.230 nan 0.000 0.437 74 W N 2.203 123.536 121.300 0.054 0.000 2.325 74 W HA -0.093 4.580 4.660 0.021 0.000 0.299 74 W C 1.892 178.670 176.519 0.431 0.000 1.215 74 W CA 1.253 58.755 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 0.361 nan 8.180 nan 0.000 0.523 75 I N -0.248 120.055 120.570 -0.445 0.000 2.233 75 I HA -0.232 3.950 4.170 0.020 0.000 0.243 75 I C 2.635 178.681 176.117 -0.118 0.000 1.093 75 I CA 1.401 62.424 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 4.259 4.527 0.020 0.000 0.298 76 F C 3.011 178.794 175.800 -0.029 0.000 1.104 76 F CA 1.954 59.907 58.000 -0.079 0.000 1.232 76 F CB -0.903 38.041 39.000 -0.093 0.000 0.987 76 F HN -0.004 nan 8.300 nan 0.000 0.475 77 S N -0.909 114.880 115.700 0.148 0.000 2.359 77 S HA -0.283 4.199 4.470 0.020 0.000 0.224 77 S C 2.457 177.272 174.600 0.359 0.000 1.035 77 S CA 1.602 59.854 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 1.415 121.048 119.300 0.556 0.000 2.413 78 C HA 0.004 4.477 4.460 0.020 0.000 0.277 78 C C 2.463 177.546 174.990 0.155 0.000 1.228 78 C CA 1.118 60.406 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 1.318 122.567 121.223 0.043 0.000 2.456 79 L HA -0.053 4.299 4.340 0.020 0.000 0.224 79 L C 2.111 179.050 176.870 0.115 0.000 1.148 79 L CA 0.924 55.776 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 -0.603 118.156 118.700 0.099 0.000 2.333 80 N HA -0.061 4.691 4.740 0.020 0.000 0.178 80 N C 1.859 177.421 175.510 0.085 0.000 1.018 80 N CA 0.816 53.928 53.050 0.103 0.000 0.882 80 N CB 0.122 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 1.428 121.373 119.914 0.052 0.000 2.346 81 V HA -0.086 4.046 4.120 0.020 0.000 0.244 81 V C 2.382 178.289 176.094 -0.313 0.000 1.037 81 V CA 1.124 63.407 62.300 -0.028 0.000 1.029 81 V CB -0.440 31.428 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 4.251 4.480 0.020 0.000 0.261 82 M C 2.426 178.758 176.300 0.054 0.000 1.064 82 M CA 2.082 56.974 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 0.150 120.828 120.500 0.297 0.000 2.189 83 R HA -0.056 4.296 4.340 0.020 0.000 0.218 83 R C 1.790 178.257 176.300 0.279 0.000 1.074 83 R CA 1.074 57.424 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 0.849 122.178 121.223 0.177 0.000 1.994 84 L HA -0.056 4.296 4.340 0.020 0.000 0.208 84 L C -0.421 176.545 176.870 0.160 0.000 1.071 84 L CA 1.371 56.304 54.840 0.154 0.000 0.745 84 L CB -1.387 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 1.606 179.021 177.300 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 -0.048 119.956 119.950 0.091 0.000 2.095 86 F HA -0.193 4.346 4.527 0.020 0.000 0.298 86 F C 2.143 177.904 175.800 -0.066 0.000 1.104 86 F CA 1.758 59.779 58.000 0.036 0.000 1.232 86 F CB -0.729 38.325 39.000 0.090 0.000 0.987 86 F HN -0.231 nan 8.300 nan 0.000 0.475 87 M N -0.108 119.483 119.600 -0.016 0.000 2.175 87 M HA -0.192 4.300 4.480 0.020 0.000 0.264 87 M C 2.310 178.547 176.300 -0.105 0.000 1.063 87 M CA 1.664 56.887 55.300 -0.129 0.000 1.119 87 M CB -0.455 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 -0.171 4.162 4.320 0.020 0.000 0.205 88 K C 2.189 178.764 176.600 -0.042 0.000 1.050 88 K CA 1.087 57.371 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 1.093 121.448 120.400 -0.076 0.000 2.057 89 K HA -0.057 4.275 4.320 0.020 0.000 0.206 89 K C 1.844 178.361 176.600 -0.140 0.000 1.050 89 K CA 1.108 57.343 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 0.716 121.772 121.223 -0.280 0.000 2.591 90 L HA 0.060 4.413 4.340 0.020 0.000 0.228 90 L C 0.480 177.284 176.870 -0.109 0.000 1.133 90 L CA 0.053 54.747 54.840 -0.243 0.000 0.880 90 L CB -0.549 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 1.908 120.557 118.700 -0.085 0.000 2.714 91 N HA -0.191 4.561 4.740 0.020 0.000 0.253 91 N C -0.385 175.127 175.510 0.003 0.000 1.024 91 N CA 0.003 53.040 53.050 -0.022 0.000 0.726 91 N CB -0.682 37.806 38.487 0.001 0.000 0.908 91 N HN 0.491 nan 8.380 nan 0.000 0.542 92 I N -2.588 117.970 120.570 -0.020 0.000 2.530 92 I HA 0.415 4.597 4.170 0.020 0.000 0.297 92 I C 1.048 177.203 176.117 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 -0.151 nan 8.210 nan 0.000 0.436 93 E N 3.350 123.604 120.200 0.089 0.000 2.046 93 E HA -0.004 4.358 4.350 0.020 0.000 0.190 93 E C -0.135 176.534 176.600 0.114 0.000 0.982 93 E CA 1.385 57.839 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 -0.846 119.441 120.200 0.145 0.000 2.248 94 E HA 0.514 4.876 4.350 0.020 0.000 0.267 94 E C -1.193 175.559 176.600 0.253 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 0.908 120.864 119.950 0.009 0.000 2.744 95 F HA 0.341 4.880 4.527 0.020 0.000 0.311 95 F C -1.769 173.949 175.800 -0.137 0.000 1.144 95 F CA -0.320 57.645 58.000 -0.057 0.000 0.938 95 F CB 1.739 40.705 39.000 -0.056 0.000 1.292 95 F HN 0.377 nan 8.300 nan 0.000 0.444 96 E N 3.332 122.686 120.200 -1.410 0.000 2.335 96 E HA 0.325 4.687 4.350 0.020 0.000 0.280 96 E C -1.754 173.968 176.600 -1.465 0.000 0.918 96 E CA -0.708 55.091 56.400 -1.000 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 1.005 120.554 119.950 -0.669 0.000 2.375 97 F HA 0.138 4.677 4.527 0.020 0.000 0.333 97 F C 1.288 176.837 175.800 -0.419 0.000 1.104 97 F CA -0.367 57.352 58.000 -0.469 0.000 1.149 97 F CB 1.437 40.307 39.000 -0.217 0.000 1.190 97 F HN 0.239 nan 8.300 nan 0.000 0.533 98 S N 2.323 117.937 115.700 -0.143 0.000 2.507 98 S HA -0.017 4.465 4.470 0.020 0.000 0.299 98 S C 0.801 175.361 174.600 -0.066 0.000 1.214 98 S CA -0.549 57.591 58.200 -0.101 0.000 1.137 98 S CB 0.307 63.524 63.200 0.029 0.000 1.009 98 S HN 0.669 nan 8.310 nan 0.000 0.512 99 Q N 3.270 122.921 119.800 -0.248 0.000 2.230 99 Q HA -0.046 4.307 4.340 0.020 0.000 0.202 99 Q C 2.334 178.289 176.000 -0.076 0.000 0.963 99 Q CA 1.525 57.103 55.803 -0.375 0.000 0.866 99 Q CB -0.142 27.958 28.738 -1.063 0.000 0.931 99 Q HN 0.926 nan 8.270 nan 0.000 0.452 100 S N -0.944 114.785 115.700 0.047 0.000 2.428 100 S HA -0.155 4.328 4.470 0.020 0.000 0.230 100 S C 1.784 176.655 174.600 0.452 0.000 1.014 100 S CA 0.460 58.801 58.200 0.235 0.000 0.957 100 S CB -0.474 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 4.591 4.550 0.020 0.000 0.284 101 Y C 2.005 177.949 175.900 0.073 0.000 1.143 101 Y CA 1.457 59.616 58.100 0.098 0.000 1.135 101 Y CB -0.492 37.960 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 0.028 0.000 2.093 102 L HA -0.198 4.155 4.340 0.020 0.000 0.208 102 L C 2.360 179.190 176.870 -0.066 0.000 1.085 102 L CA 1.422 56.211 54.840 -0.086 0.000 0.755 102 L CB -0.857 41.127 42.059 -0.125 0.000 0.904 102 L HN 0.273 nan 8.230 nan 0.000 0.435 103 F N 0.716 120.595 119.950 -0.119 0.000 2.126 103 F HA -0.314 4.225 4.527 0.019 0.000 0.299 103 F C 2.361 178.110 175.800 -0.085 0.000 1.096 103 F CA 1.422 59.380 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 4.310 4.527 0.020 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 1.020 122.115 121.300 -0.343 0.000 2.358 105 W HA -0.230 4.442 4.660 0.020 0.000 0.303 105 W C 2.659 178.904 176.519 -0.456 0.000 1.208 105 W CA 1.197 58.201 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 4.423 4.640 0.020 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 0.090 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 4.207 4.320 0.020 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 -1.207 118.374 119.914 -0.556 0.000 2.379 108 V HA -0.087 4.045 4.120 0.020 0.000 0.245 108 V C 1.926 177.995 176.094 -0.043 0.000 1.044 108 V CA 1.443 63.466 62.300 -0.461 0.000 1.036 108 V CB -0.544 30.722 31.823 -0.929 0.000 0.664 108 V HN 0.160 nan 8.190 nan 0.000 0.453 109 E N 0.980 121.210 120.200 0.050 0.000 2.051 109 E HA -0.221 4.141 4.350 0.020 0.000 0.192 109 E C 2.372 179.123 176.600 0.253 0.000 0.991 109 E CA 1.820 58.351 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 0.407 121.007 120.500 0.166 0.000 2.120 110 R HA -0.112 4.240 4.340 0.020 0.000 0.234 110 R C 2.347 178.873 176.300 0.377 0.000 1.123 110 R CA 1.427 57.685 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 -0.155 119.272 119.300 0.211 0.000 2.446 111 C HA -0.088 4.385 4.460 0.020 0.000 0.277 111 C C 2.379 177.547 174.990 0.296 0.000 1.275 111 C CA 0.423 59.564 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 0.858 121.262 120.300 0.172 0.000 2.128 112 Y HA -0.229 4.333 4.550 0.020 0.000 0.284 112 Y C 2.216 178.197 175.900 0.135 0.000 1.154 112 Y CA 1.782 59.976 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 0.388 nan 8.280 nan 0.000 0.505 113 F N -0.382 119.582 119.950 0.022 0.000 2.120 113 F HA -0.285 4.254 4.527 0.020 0.000 0.300 113 F C 1.874 177.510 175.800 -0.273 0.000 1.095 113 F CA 1.861 59.771 58.000 -0.150 0.000 1.249 113 F CB -0.982 37.979 39.000 -0.064 0.000 0.995 113 F HN 0.047 nan 8.300 nan 0.000 0.480 114 F N 0.274 120.022 119.950 -0.338 0.000 2.234 114 F HA -0.136 4.403 4.527 0.020 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 -0.744 0.000 1.340 114 F CB -0.603 38.073 39.000 -0.539 0.000 1.031 114 F HN -0.043 nan 8.300 nan 0.000 0.500 115 L N -0.669 120.312 121.223 -0.403 0.000 2.083 115 L HA -0.218 4.134 4.340 0.020 0.000 0.209 115 L C 2.624 179.323 176.870 -0.285 0.000 1.083 115 L CA 1.587 56.309 54.840 -0.198 0.000 0.752 115 L CB -0.933 41.134 42.059 0.013 0.000 0.899 115 L HN 0.232 nan 8.230 nan 0.000 0.433 116 S N -0.011 115.410 115.700 -0.465 0.000 2.406 116 S HA -0.067 4.416 4.470 0.020 0.000 0.228 116 S C 2.111 176.470 174.600 -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 0.858 123.284 122.820 -0.657 0.000 1.968 117 A HA 0.203 4.535 4.320 0.020 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 -0.024 119.817 119.950 -0.182 0.000 2.146 118 F HA -0.104 4.435 4.527 0.020 0.000 0.298 118 F C 2.483 178.238 175.800 -0.075 0.000 1.096 118 F CA 0.778 58.722 58.000 -0.092 0.000 1.275 118 F CB -1.164 37.824 39.000 -0.019 0.000 1.008 118 F HN 0.024 nan 8.300 nan 0.000 0.480 119 V N 0.061 120.032 119.914 0.096 0.000 2.261 119 V HA -0.284 3.848 4.120 0.020 0.000 0.246 119 V C 2.384 178.492 176.094 0.023 0.000 1.047 119 V CA 2.165 64.491 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 0.531 120.927 120.400 -0.007 0.000 2.108 120 D HA -0.232 4.420 4.640 0.020 0.000 0.190 120 D C 2.248 178.581 176.300 0.055 0.000 0.995 120 D CA 2.713 56.730 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 -0.723 113.852 114.554 0.035 0.000 2.822 121 T HA -0.116 4.246 4.350 0.020 0.000 0.270 121 T C 2.035 176.764 174.700 0.049 0.000 1.064 121 T CA 1.944 64.064 62.100 0.033 0.000 1.131 121 T CB -0.476 68.368 68.868 -0.040 0.000 0.858 121 T HN 0.212 nan 8.240 nan 0.000 0.483 122 A N 1.808 124.660 122.820 0.052 0.000 1.855 122 A HA -0.092 4.240 4.320 0.020 0.000 0.215 122 A C 2.504 180.116 177.584 0.047 0.000 1.191 122 A CA 1.530 53.600 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 0.641 nan 8.150 nan 0.000 0.442 123 Q N -0.606 119.217 119.800 0.039 0.000 2.135 123 Q HA -0.134 4.218 4.340 0.020 0.000 0.204 123 Q C 1.876 177.894 176.000 0.029 0.000 0.981 123 Q CA 1.372 57.191 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 0.558 nan 8.270 nan 0.000 0.425 124 R N 0.935 121.461 120.500 0.043 0.000 2.346 124 R HA 0.013 4.365 4.340 0.020 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 1.470 121.895 120.400 0.042 0.000 3.278 125 K HA -0.164 4.168 4.320 0.020 0.000 0.270 125 K C -0.837 175.792 176.600 0.048 0.000 0.955 125 K CA 0.645 56.957 56.287 0.043 0.000 0.723 125 K CB -0.735 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 4.493 4.350 0.020 0.000 0.281 126 E C -1.978 174.648 176.600 0.043 0.000 1.037 126 E CA -1.965 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 0.165 nan 8.360 nan 0.000 0.409 127 P HA -0.032 nan 4.420 nan 0.000 0.268 127 P C 0.577 177.885 177.300 0.013 0.000 1.204 127 P CA 0.163 63.276 63.100 0.023 0.000 0.768 127 P CB 0.712 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 4.131 4.350 0.020 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 -0.490 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 4.757 4.640 0.020 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 -0.056 40.729 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 4.094 3.960 0.020 0.000 0.273 130 G HA3 0.122 4.094 3.960 0.020 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 0.006 120.467 120.500 -0.065 0.000 2.096 131 R HA -0.145 4.207 4.340 0.020 0.000 0.240 131 R C 2.401 178.703 176.300 0.003 0.000 1.139 131 R CA 1.643 57.643 56.100 -0.168 0.000 0.952 131 R CB -0.324 29.693 30.300 -0.472 0.000 0.854 131 R HN 0.436 nan 8.270 nan 0.000 0.436 132 L N 0.377 121.708 121.223 0.180 0.000 1.994 132 L HA -0.126 4.226 4.340 0.020 0.000 0.208 132 L C 2.132 179.166 176.870 0.274 0.000 1.071 132 L CA 1.630 56.691 54.840 0.368 0.000 0.745 132 L CB -0.574 41.681 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 3.871 4.120 0.020 0.000 0.248 133 V C 2.706 178.876 176.094 0.127 0.000 1.055 133 V CA 1.580 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 -0.904 118.958 119.800 0.104 0.000 2.124 134 Q HA -0.196 4.156 4.340 0.020 0.000 0.202 134 Q C 2.113 178.192 176.000 0.132 0.000 0.977 134 Q CA 1.883 57.730 55.803 0.074 0.000 0.850 134 Q CB -0.504 28.255 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 4.395 4.527 0.022 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 -0.218 38.938 39.000 0.261 0.000 0.999 135 F HN -0.030 nan 8.300 nan 0.000 0.475 136 L N -0.046 121.332 121.223 0.258 0.000 2.191 136 L HA -0.195 4.157 4.340 0.020 0.000 0.212 136 L C 2.104 179.107 176.870 0.221 0.000 1.103 136 L CA 0.886 55.901 54.840 0.293 0.000 0.769 136 L CB -0.605 41.678 42.059 0.373 0.000 0.908 136 L HN 0.260 nan 8.230 nan 0.000 0.438 137 L N -1.198 120.092 121.223 0.111 0.000 2.509 137 L HA -0.037 4.315 4.340 0.020 0.000 0.222 137 L C 2.378 179.206 176.870 -0.070 0.000 1.123 137 L CA 0.102 54.958 54.840 0.026 0.000 0.856 137 L CB -0.112 41.929 42.059 -0.029 0.000 0.985 137 L HN 0.327 nan 8.230 nan 0.000 0.456 138 M N 0.457 119.984 119.600 -0.121 0.000 2.080 138 M HA -0.186 4.306 4.480 0.020 0.000 0.260 138 M C 0.567 176.773 176.300 -0.157 0.000 1.068 138 M CA 1.881 57.094 55.300 -0.144 0.000 1.109 138 M CB 0.194 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 -1.061 117.507 118.700 -0.219 0.000 2.658 139 N HA 0.164 4.916 4.740 0.020 0.000 0.238 139 N C -2.323 173.006 175.510 -0.302 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 63.589 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 -0.712 121.902 122.820 -0.344 0.000 2.291 141 A HA 0.031 4.363 4.320 0.020 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 4.713 4.740 0.020 0.000 0.257 142 N C 0.294 175.853 175.510 0.082 0.000 1.250 142 N CA 0.377 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 1.853 122.358 120.400 0.175 0.000 2.144 143 D HA 0.021 4.673 4.640 0.020 0.000 0.200 143 D C 0.736 177.286 176.300 0.415 0.000 0.978 143 D CA 0.842 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 -0.600 108.286 108.800 0.145 0.000 2.559 144 G HA2 0.409 4.381 3.960 0.020 0.000 0.235 144 G HA3 0.409 4.381 3.960 0.020 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 -0.174 0.000 0.847 144 G HN 0.320 nan 8.290 nan 0.000 0.583 145 G N -0.415 107.334 108.800 -1.752 0.000 2.721 145 G HA2 0.599 4.572 3.960 0.020 0.000 0.296 145 G HA3 0.599 4.572 3.960 0.020 0.000 0.296 145 G C -1.370 173.052 174.900 -0.798 0.000 1.383 145 G CA -0.478 43.460 45.100 -1.936 0.000 0.788 145 G HN 0.607 nan 8.290 nan 0.000 0.500 146 Q N -0.857 118.717 119.800 -0.377 0.000 2.458 146 Q HA 0.236 4.588 4.340 0.020 0.000 0.282 146 Q C 0.580 176.689 176.000 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 2.159 123.431 121.300 -0.046 0.000 2.317 147 W HA -0.235 4.438 4.660 0.022 0.000 0.318 147 W C 0.492 176.947 176.519 -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 0.673 nan 8.180 nan 0.000 0.484 148 D N 0.244 120.603 120.400 -0.068 0.000 2.182 148 D HA -0.229 4.423 4.640 0.020 0.000 0.201 148 D C 2.190 178.377 176.300 -0.189 0.000 0.986 148 D CA 1.876 55.789 54.000 -0.145 0.000 0.847 148 D CB -0.594 40.183 40.800 -0.038 0.000 0.942 148 D HN 0.329 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 4.397 4.480 0.020 0.000 0.264 149 M C 2.281 178.596 176.300 0.026 0.000 1.063 149 M CA 0.847 56.134 55.300 -0.022 0.000 1.119 149 M CB -0.095 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 -0.725 120.465 121.223 -0.054 0.000 2.017 150 L HA -0.181 4.171 4.340 0.020 0.000 0.208 150 L C 2.432 179.074 176.870 -0.381 0.000 1.073 150 L CA 0.900 55.597 54.840 -0.238 0.000 0.745 150 L CB -0.749 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 3.810 4.120 0.020 0.000 0.249 151 V C 2.296 178.262 176.094 -0.213 0.000 1.057 151 V CA 1.995 64.060 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 0.250 118.857 118.700 -0.156 0.000 2.036 152 N HA -0.159 4.593 4.740 0.020 0.000 0.195 152 N C 1.749 177.230 175.510 -0.047 0.000 1.037 152 N CA 1.755 54.755 53.050 -0.084 0.000 0.855 152 N CB -0.367 38.087 38.487 -0.054 0.000 1.033 152 N HN 0.327 nan 8.380 nan 0.000 0.423 153 I N 0.817 121.375 120.570 -0.020 0.000 2.202 153 I HA -0.146 4.036 4.170 0.020 0.000 0.242 153 I C 2.340 178.461 176.117 0.006 0.000 1.091 153 I CA 0.744 62.084 61.300 0.068 0.000 1.368 153 I CB -1.254 36.766 38.000 0.033 0.000 1.058 153 I HN -0.104 nan 8.210 nan 0.000 0.410 154 V N 0.949 120.768 119.914 -0.159 0.000 2.295 154 V HA -0.214 3.918 4.120 0.020 0.000 0.246 154 V C 2.524 178.421 176.094 -0.330 0.000 1.049 154 V CA 1.592 63.703 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 0.129 120.202 120.200 -0.212 0.000 2.204 155 E HA -0.227 4.135 4.350 0.020 0.000 0.195 155 E C 2.149 178.705 176.600 -0.073 0.000 0.990 155 E CA 1.273 57.639 56.400 -0.056 0.000 0.821 155 E CB -0.130 29.555 29.700 -0.026 0.000 0.750 155 E HN 0.650 nan 8.360 nan 0.000 0.477 156 K N -0.718 119.581 120.400 -0.168 0.000 2.242 156 K HA -0.024 4.308 4.320 0.020 0.000 0.200 156 K C 0.999 177.252 176.600 -0.578 0.000 1.050 156 K CA 0.519 56.578 56.287 -0.380 0.000 0.981 156 K CB 0.247 32.439 32.500 -0.513 0.000 0.795 156 K HN 0.050 nan 8.250 nan 0.000 0.477 157 Y N -0.369 119.812 120.300 -0.197 0.000 2.453 157 Y HA 0.288 4.850 4.550 0.020 0.000 0.247 157 Y C 0.990 176.941 175.900 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 39.443 38.460 -0.513 0.000 1.213 157 Y HN 0.270 nan 8.280 nan 0.000 0.523 158 G N 1.080 109.957 108.800 0.128 0.000 2.562 158 G HA2 -0.162 3.810 3.960 0.020 0.000 0.250 158 G HA3 -0.162 3.810 3.960 0.020 0.000 0.250 158 G C -0.413 174.557 174.900 0.118 0.000 1.269 158 G CA -0.066 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 -2.429 117.566 119.914 0.134 0.000 3.156 159 V HA 0.942 5.074 4.120 0.020 0.000 0.310 159 V C 0.028 176.080 176.094 -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 33.617 31.823 -0.231 0.000 1.088 159 V HN 2.093 nan 8.190 nan 0.000 0.451 160 I N 0.047 120.482 120.570 -0.225 0.000 2.785 160 I HA 0.582 4.764 4.170 0.020 0.000 0.293 160 I C -3.033 172.799 176.117 -0.475 0.000 1.446 160 I CA -2.016 58.900 61.300 -0.640 0.000 1.028 160 I CB 3.029 40.336 38.000 -1.155 0.000 1.349 160 I HN 0.574 nan 8.210 nan 0.000 0.438 161 P HA 0.073 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 0.616 31.654 31.700 -1.103 0.000 0.838 162 K N 3.515 123.563 120.400 -0.585 0.000 2.103 162 K HA -0.188 4.144 4.320 0.020 0.000 0.207 162 K C 1.082 177.531 176.600 -0.252 0.000 1.048 162 K CA 1.467 57.532 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 4.263 4.320 0.020 0.000 0.193 163 K C 1.238 177.808 176.600 -0.050 0.000 1.035 163 K CA 0.533 56.774 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 4.743 4.460 0.020 0.000 0.285 164 C C 0.149 175.127 174.990 -0.020 0.000 1.313 164 C CA -0.519 58.427 59.018 -0.120 0.000 1.711 164 C CB -0.655 26.877 27.740 -0.347 0.000 2.135 164 C HN 0.384 nan 8.230 nan 0.000 0.651 165 F N 2.790 122.610 119.950 -0.217 0.000 3.596 165 F HA 0.311 4.850 4.527 0.020 0.000 0.407 165 F C -2.560 173.168 175.800 -0.120 0.000 1.168 165 F CA -1.237 56.673 58.000 -0.149 0.000 1.405 165 F CB 1.169 40.081 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 -0.052 62.863 63.100 -0.308 0.000 0.793 166 P CB 0.985 32.556 31.700 -0.215 0.000 1.074 167 E N -0.303 119.765 120.200 -0.219 0.000 2.409 167 E HA 0.210 4.572 4.350 0.020 0.000 0.257 167 E C 0.405 176.903 176.600 -0.170 0.000 1.150 167 E CA 0.246 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 -0.303 115.327 115.700 -0.116 0.000 2.671 168 S HA 0.225 4.707 4.470 0.020 0.000 0.299 168 S C 0.709 175.307 174.600 -0.003 0.000 1.116 168 S CA -0.763 57.405 58.200 -0.054 0.000 0.912 168 S CB 0.632 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 1.519 121.785 120.300 -0.056 0.000 2.114 169 Y HA -0.158 4.404 4.550 0.020 0.000 0.282 169 Y C 2.602 178.475 175.900 -0.045 0.000 1.165 169 Y CA 2.720 60.791 58.100 -0.047 0.000 1.148 169 Y CB -0.858 37.581 38.460 -0.036 0.000 0.972 169 Y HN 0.793 nan 8.280 nan 0.000 0.504 170 T N -0.863 113.799 114.554 0.180 0.000 2.746 170 T HA -0.195 4.167 4.350 0.020 0.000 0.267 170 T C 1.855 176.543 174.700 -0.020 0.000 1.039 170 T CA 2.193 64.360 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 4.317 4.350 0.020 0.000 0.271 171 T C 1.497 176.043 174.700 -0.257 0.000 1.105 171 T CA 1.080 63.048 62.100 -0.221 0.000 1.116 171 T CB -0.254 68.519 68.868 -0.158 0.000 0.878 171 T HN 0.471 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 4.827 4.350 0.020 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 30.155 29.700 -0.246 0.000 0.993 172 E HN 0.579 nan 8.360 nan 0.000 0.482 173 A N 1.091 123.770 122.820 -0.235 0.000 3.124 173 A HA 0.134 4.466 4.320 0.020 0.000 0.295 173 A C 0.683 178.231 177.584 -0.061 0.000 1.199 173 A CA -0.514 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 -0.093 4.269 4.350 0.020 0.000 0.265 174 T C 1.754 176.480 174.700 0.045 0.000 1.111 174 T CA 1.025 63.139 62.100 0.024 0.000 1.118 174 T CB -0.314 68.584 68.868 0.050 0.000 0.909 174 T HN 0.592 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 4.136 4.340 0.020 0.000 0.245 175 R C 2.455 178.766 176.300 0.018 0.000 1.137 175 R CA 1.701 57.807 56.100 0.011 0.000 0.947 175 R CB -0.192 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 4.184 4.340 0.020 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 1.138 120.762 119.600 0.039 0.000 2.080 177 M HA -0.176 4.316 4.480 0.020 0.000 0.260 177 M C 1.250 177.558 176.300 0.013 0.000 1.068 177 M CA 1.789 57.108 55.300 0.032 0.000 1.109 177 M CB -0.169 32.470 32.600 0.066 0.000 1.342 177 M HN 0.004 nan 8.290 nan 0.000 0.405 178 N N 1.130 119.846 118.700 0.027 0.000 2.223 178 N HA -0.160 4.592 4.740 0.020 0.000 0.185 178 N C 1.161 176.660 175.510 -0.018 0.000 1.016 178 N CA 1.518 54.570 53.050 0.004 0.000 0.863 178 N CB -0.632 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 0.673 121.066 120.400 -0.012 0.000 2.117 179 D HA -0.009 4.644 4.640 0.020 0.000 0.198 179 D C 2.100 178.393 176.300 -0.012 0.000 0.982 179 D CA 0.450 54.441 54.000 -0.015 0.000 0.828 179 D CB -0.109 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 3.968 4.170 0.020 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 -0.202 4.150 4.340 0.020 0.000 0.206 181 L C 2.294 179.106 176.870 -0.096 0.000 1.074 181 L CA 1.213 56.008 54.840 -0.075 0.000 0.745 181 L CB -0.770 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 -0.664 117.989 118.700 -0.077 0.000 2.149 182 N HA -0.229 4.523 4.740 0.020 0.000 0.188 182 N C 1.767 177.217 175.510 -0.100 0.000 1.019 182 N CA 1.304 54.298 53.050 -0.094 0.000 0.857 182 N CB -0.354 38.086 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 4.583 4.556 0.020 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 -0.027 120.233 120.400 -0.234 0.000 2.063 184 K HA -0.129 4.203 4.320 0.020 0.000 0.208 184 K C 2.219 178.247 176.600 -0.954 0.000 1.048 184 K CA 1.211 57.105 56.287 -0.655 0.000 0.928 184 K CB -0.328 31.789 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 -0.469 0.000 2.108 185 M HA -0.139 4.353 4.480 0.020 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 -0.919 31.717 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 4.199 4.340 0.020 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 29.756 30.300 -0.295 0.000 0.856 186 R HN 0.516 nan 8.270 nan 0.000 0.436 187 E N 0.595 120.579 120.200 -0.360 0.000 2.077 187 E HA -0.192 4.170 4.350 0.020 0.000 0.193 187 E C 1.655 178.263 176.600 0.012 0.000 0.989 187 E CA 1.181 57.447 56.400 -0.224 0.000 0.800 187 E CB -0.106 29.442 29.700 -0.254 0.000 0.746 187 E HN 0.392 nan 8.360 nan 0.000 0.452 188 F N 0.173 120.073 119.950 -0.083 0.000 2.216 188 F HA -0.215 4.324 4.527 0.020 0.000 0.300 188 F C 2.905 178.653 175.800 -0.085 0.000 1.085 188 F CA 0.214 58.209 58.000 -0.009 0.000 1.326 188 F CB -0.240 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 4.332 4.460 0.020 0.000 0.278 189 C C 2.652 177.484 174.990 -0.262 0.000 1.253 189 C CA 0.764 59.403 59.018 -0.632 0.000 1.713 189 C CB -1.129 25.801 27.740 -1.351 0.000 2.049 189 C HN 0.417 nan 8.230 nan 0.000 0.477 190 I N 0.679 121.127 120.570 -0.203 0.000 2.087 190 I HA -0.262 3.920 4.170 0.020 0.000 0.240 190 I C 2.886 178.971 176.117 -0.053 0.000 1.054 190 I CA 2.341 63.569 61.300 -0.120 0.000 1.311 190 I CB -0.702 37.237 38.000 -0.101 0.000 1.024 190 I HN 0.395 nan 8.210 nan 0.000 0.402 191 R N 1.056 121.554 120.500 -0.003 0.000 2.096 191 R HA -0.142 4.210 4.340 0.020 0.000 0.235 191 R C 2.274 178.590 176.300 0.026 0.000 1.127 191 R CA 1.283 57.398 56.100 0.024 0.000 0.968 191 R CB -0.116 30.222 30.300 0.064 0.000 0.861 191 R HN 0.346 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 4.294 4.340 0.020 0.000 0.207 192 L C 2.573 179.472 176.870 0.048 0.000 1.086 192 L CA 1.122 55.998 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 0.189 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 4.233 4.340 0.020 0.000 0.235 193 R C 1.953 178.283 176.300 0.049 0.000 1.127 193 R CA 1.233 57.350 56.100 0.029 0.000 0.968 193 R CB -0.278 30.014 30.300 -0.013 0.000 0.861 193 R HN 0.386 nan 8.270 nan 0.000 0.440 194 N N 0.569 119.281 118.700 0.020 0.000 2.331 194 N HA -0.076 4.676 4.740 0.020 0.000 0.180 194 N C 1.740 177.288 175.510 0.064 0.000 1.019 194 N CA 0.841 53.906 53.050 0.024 0.000 0.881 194 N CB -0.014 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 -0.023 121.230 121.223 0.051 0.000 2.005 195 L HA -0.088 4.264 4.340 0.020 0.000 0.207 195 L C 2.158 179.063 176.870 0.058 0.000 1.072 195 L CA 0.811 55.680 54.840 0.047 0.000 0.744 195 L CB -0.533 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 3.765 4.120 0.020 0.000 0.247 196 V C 2.575 178.707 176.094 0.063 0.000 1.051 196 V CA 2.101 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 0.946 120.019 119.070 0.004 0.000 2.426 197 H HA -0.129 4.439 4.556 0.020 0.000 0.298 197 H C 2.060 177.389 175.328 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 29.792 29.762 -0.001 0.000 1.377 197 H HN 0.595 nan 8.280 nan 0.000 0.519 198 S N -0.803 114.984 115.700 0.146 0.000 2.618 198 S HA 0.244 4.726 4.470 0.020 0.000 0.242 198 S C 1.104 175.720 174.600 0.026 0.000 0.972 198 S CA 0.224 58.479 58.200 0.092 0.000 1.004 198 S CB -0.440 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 1.111 109.910 108.800 -0.002 0.000 2.393 199 G HA2 -0.076 3.896 3.960 0.020 0.000 0.299 199 G HA3 -0.076 3.896 3.960 0.020 0.000 0.299 199 G C 0.360 175.263 174.900 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 -0.096 122.732 122.820 0.014 0.000 2.366 200 A HA 0.766 5.098 4.320 0.020 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 19.616 19.000 0.019 0.000 1.034 200 A HN 1.477 nan 8.150 nan 0.000 0.491 201 T N -0.226 114.334 114.554 0.009 0.000 2.897 201 T HA 0.211 4.573 4.350 0.020 0.000 0.294 201 T C 1.155 175.861 174.700 0.009 0.000 1.004 201 T CA -0.253 61.852 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 2.776 123.182 120.400 0.008 0.000 2.189 202 K HA -0.145 4.187 4.320 0.020 0.000 0.207 202 K C 2.205 178.814 176.600 0.015 0.000 1.046 202 K CA 1.696 57.989 56.287 0.011 0.000 0.928 202 K CB -0.441 32.065 32.500 0.009 0.000 0.720 202 K HN 0.780 nan 8.250 nan 0.000 0.458 203 G N 1.221 110.028 108.800 0.013 0.000 2.394 203 G HA2 -0.237 3.735 3.960 0.020 0.000 0.215 203 G HA3 -0.237 3.735 3.960 0.020 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 -0.073 120.134 120.200 0.012 0.000 2.110 204 E HA -0.031 4.331 4.350 0.020 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 0.366 120.945 120.570 0.015 0.000 2.163 205 I HA -0.278 3.904 4.170 0.020 0.000 0.240 205 I C 2.643 178.775 176.117 0.025 0.000 1.081 205 I CA 0.905 62.215 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 -0.235 4.247 4.470 0.020 0.000 0.227 206 S C 2.165 176.795 174.600 0.050 0.000 1.037 206 S CA 1.620 59.854 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 4.292 4.320 0.020 0.000 0.215 207 A C 2.414 179.999 177.584 0.002 0.000 1.186 207 A CA 2.218 54.263 52.037 0.014 0.000 0.616 207 A CB -1.645 17.360 19.000 0.007 0.000 0.823 207 A HN 0.587 nan 8.150 nan 0.000 0.442 208 T N 0.343 114.893 114.554 -0.007 0.000 2.684 208 T HA -0.225 4.137 4.350 0.020 0.000 0.267 208 T C 2.046 176.709 174.700 -0.062 0.000 1.036 208 T CA 1.889 63.965 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 4.201 4.340 0.020 0.000 0.204 209 Q C 2.144 178.176 176.000 0.054 0.000 0.981 209 Q CA 1.337 57.160 55.803 0.035 0.000 0.856 209 Q CB -0.194 28.631 28.738 0.143 0.000 0.902 209 Q HN 0.491 nan 8.270 nan 0.000 0.425 210 D N -0.050 120.377 120.400 0.047 0.000 2.117 210 D HA -0.122 4.530 4.640 0.020 0.000 0.197 210 D C 1.966 178.265 176.300 -0.001 0.000 0.987 210 D CA 0.947 54.961 54.000 0.024 0.000 0.829 210 D CB -0.058 40.746 40.800 0.007 0.000 0.961 210 D HN 0.068 nan 8.370 nan 0.000 0.460 211 V N 1.023 120.919 119.914 -0.031 0.000 2.358 211 V HA -0.224 3.908 4.120 0.020 0.000 0.246 211 V C 2.506 178.555 176.094 -0.076 0.000 1.047 211 V CA 1.250 63.526 62.300 -0.041 0.000 1.035 211 V CB -0.375 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 -1.379 118.091 119.600 -0.217 0.000 2.117 212 M HA -0.172 4.320 4.480 0.020 0.000 0.262 212 M C 2.243 178.540 176.300 -0.005 0.000 1.065 212 M CA 1.644 56.662 55.300 -0.469 0.000 1.114 212 M CB -0.413 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 4.344 4.480 0.020 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 0.426 120.726 120.200 0.166 0.000 2.150 214 E HA -0.169 4.193 4.350 0.020 0.000 0.193 214 E C 1.681 178.404 176.600 0.205 0.000 0.985 214 E CA 0.950 57.442 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 0.399 120.725 120.200 0.211 0.000 2.046 215 E HA -0.155 4.207 4.350 0.020 0.000 0.190 215 E C 2.211 178.944 176.600 0.221 0.000 0.982 215 E CA 0.578 57.118 56.400 0.233 0.000 0.800 215 E CB -0.005 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 0.880 121.604 120.570 0.256 0.000 2.151 216 I HA -0.262 3.920 4.170 0.020 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 -1.090 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 1.028 120.995 119.950 0.027 0.000 2.216 217 F HA -0.155 4.384 4.527 0.020 0.000 0.300 217 F C 2.744 178.568 175.800 0.040 0.000 1.085 217 F CA 1.253 59.259 58.000 0.009 0.000 1.326 217 F CB -0.339 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 -0.461 120.169 120.500 0.217 0.000 2.062 218 R HA -0.131 4.222 4.340 0.020 0.000 0.231 218 R C 2.193 178.550 176.300 0.095 0.000 1.136 218 R CA 1.607 57.796 56.100 0.150 0.000 0.948 218 R CB -0.802 29.573 30.300 0.125 0.000 0.845 218 R HN 0.110 nan 8.270 nan 0.000 0.430 219 V N 0.354 120.305 119.914 0.062 0.000 2.261 219 V HA -0.237 3.895 4.120 0.020 0.000 0.246 219 V C 2.323 178.419 176.094 0.004 0.000 1.047 219 V CA 1.740 64.056 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 -1.017 118.857 119.914 -0.066 0.000 2.295 220 V HA -0.304 3.828 4.120 0.020 0.000 0.246 220 V C 2.524 178.652 176.094 0.057 0.000 1.049 220 V CA 2.296 64.525 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 -0.389 118.993 119.300 0.136 0.000 2.425 221 C HA -0.082 4.390 4.460 0.020 0.000 0.277 221 C C 2.585 177.664 174.990 0.148 0.000 1.280 221 C CA 0.680 59.839 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 3.975 4.170 0.020 0.000 0.248 222 I C 2.278 178.436 176.117 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 -0.037 119.309 119.300 0.077 0.000 2.504 223 C HA 0.069 4.541 4.460 0.020 0.000 0.279 223 C C 2.359 177.415 174.990 0.110 0.000 1.358 223 C CA 0.189 59.258 59.018 0.084 0.000 1.747 223 C CB -0.514 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 4.708 4.340 0.020 0.000 0.228 224 L C 1.270 178.231 176.870 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 1.100 109.998 108.800 0.163 0.000 2.631 225 G HA2 -0.193 3.779 3.960 0.020 0.000 0.504 225 G HA3 -0.193 3.779 3.960 0.020 0.000 0.504 225 G C -0.943 174.040 174.900 0.138 0.000 1.306 225 G CA -0.861 44.324 45.100 0.141 0.000 0.897 225 G HN 0.150 nan 8.290 nan 0.000 0.520 226 N N 2.196 120.958 118.700 0.103 0.000 2.437 226 N HA 0.495 5.248 4.740 0.020 0.000 0.259 226 N C -2.322 173.025 175.510 -0.271 0.000 0.983 226 N CA -1.026 51.959 53.050 -0.108 0.000 0.937 226 N CB 1.735 40.218 38.487 -0.007 0.000 1.122 226 N HN 0.537 nan 8.380 nan 0.000 0.499 227 P HA 0.163 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 -0.703 61.828 63.100 -0.947 0.000 0.763 227 P CB -0.092 30.901 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 -0.055 120.246 120.200 0.169 0.000 2.102 229 E HA -0.002 4.360 4.350 0.020 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 -1.182 113.477 114.554 0.176 0.000 2.883 230 T HA 0.588 4.950 4.350 0.020 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 70.628 68.868 0.054 0.000 1.191 230 T HN 0.129 nan 8.240 nan 0.000 0.508 231 F N -1.828 118.144 119.950 0.036 0.000 2.741 231 F HA 0.753 5.292 4.527 0.020 0.000 0.311 231 F C -1.509 174.329 175.800 0.063 0.000 1.149 231 F CA -0.997 57.023 58.000 0.034 0.000 0.930 231 F CB 1.246 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 0.180 0.000 2.864 232 T HA 0.231 4.593 4.350 0.020 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 4.910 126.347 121.300 0.228 0.000 2.316 233 W HA 0.484 5.156 4.660 0.021 0.000 0.308 233 W C -0.430 176.229 176.519 0.232 0.000 1.106 233 W CA -1.202 56.302 57.345 0.265 0.000 1.262 233 W CB 0.321 29.963 29.460 0.304 0.000 1.233 233 W HN 0.593 nan 8.180 nan 0.000 0.447 234 E N 6.045 126.213 120.200 -0.054 0.000 2.214 234 E HA 0.548 4.910 4.350 0.020 0.000 0.274 234 E C -1.225 175.150 176.600 -0.374 0.000 0.977 234 E CA -0.922 55.296 56.400 -0.303 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 5.067 4.550 0.021 0.000 0.346 235 Y C -1.599 174.075 175.900 -0.376 0.000 1.222 235 Y CA -1.396 56.425 58.100 -0.465 0.000 1.088 235 Y CB 1.163 39.251 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 0.352 4.704 4.340 0.020 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 1.601 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 1.238 121.659 120.400 0.035 0.000 2.414 237 D HA 0.043 4.695 4.640 0.020 0.000 0.251 237 D C 0.505 176.845 176.300 0.067 0.000 1.252 237 D CA -0.485 53.578 54.000 0.106 0.000 0.999 237 D CB 0.740 41.581 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 -0.114 4.218 4.320 0.020 0.000 0.203 238 K C 0.431 177.051 176.600 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 0.609 121.023 120.400 0.024 0.000 2.328 239 D HA 0.008 4.660 4.640 0.020 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 -0.345 120.065 120.400 0.018 0.000 3.341 240 K HA -0.188 4.144 4.320 0.020 0.000 0.305 240 K C -0.491 176.113 176.600 0.007 0.000 1.270 240 K CA 0.365 56.663 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 0.311 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 4.934 4.740 0.020 0.000 0.288 241 N C -0.457 175.005 175.510 -0.080 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 2.355 122.557 120.300 -0.162 0.000 2.610 242 Y HA -0.047 4.516 4.550 0.020 0.000 0.332 242 Y C -0.255 175.434 175.900 -0.351 0.000 1.201 242 Y CA 0.660 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 -1.339 0.000 2.553 243 Q HA 0.478 4.830 4.340 0.020 0.000 0.293 243 Q C -1.600 173.545 176.000 -1.424 0.000 1.038 243 Q CA -1.180 53.856 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 0.828 120.757 120.400 -0.784 0.000 2.584 244 K HA 0.352 4.684 4.320 0.020 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 -0.302 0.000 1.330 244 K HN 0.638 nan 8.250 nan 0.000 0.432 245 I N 4.489 125.090 120.570 0.052 0.000 2.310 245 I HA 0.220 4.402 4.170 0.020 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 0.947 39.140 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 3.904 3.960 0.020 0.000 0.248 246 G HA3 -0.068 3.904 3.960 0.020 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 2.087 122.489 120.570 -0.279 0.000 3.006 248 I HA 0.436 4.618 4.170 0.020 0.000 0.306 248 I C -0.411 175.553 176.117 -0.255 0.000 1.250 248 I CA -0.773 60.400 61.300 -0.212 0.000 0.996 248 I CB 2.423 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 1.783 116.341 114.554 0.006 0.000 2.918 249 T HA 0.485 4.848 4.350 0.020 0.000 0.283 249 T C -2.273 172.625 174.700 0.331 0.000 1.001 249 T CA -1.663 60.530 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 0.109 121.507 121.223 0.291 0.000 2.027 251 L HA -0.137 4.215 4.340 0.020 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 -1.259 40.873 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 4.091 4.350 0.020 0.000 0.193 252 E C 2.059 178.827 176.600 0.279 0.000 0.989 252 E CA 1.495 58.009 56.400 0.189 0.000 0.800 252 E CB -0.359 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 0.743 120.843 119.950 0.250 0.000 2.095 253 F HA -0.279 4.260 4.527 0.020 0.000 0.298 253 F C 2.282 178.296 175.800 0.357 0.000 1.104 253 F CA 1.541 59.758 58.000 0.362 0.000 1.232 253 F CB -0.414 38.839 39.000 0.422 0.000 0.987 253 F HN 0.044 nan 8.300 nan 0.000 0.475 254 Y N 1.271 121.701 120.300 0.217 0.000 2.114 254 Y HA -0.183 4.379 4.550 0.020 0.000 0.284 254 Y C 2.555 178.462 175.900 0.011 0.000 1.143 254 Y CA 2.031 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 0.134 120.488 120.500 -0.242 0.000 2.081 255 R HA -0.146 4.206 4.340 0.020 0.000 0.235 255 R C 2.267 178.414 176.300 -0.254 0.000 1.131 255 R CA 1.923 57.812 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 -0.850 119.251 120.200 -0.164 0.000 2.051 256 E HA -0.126 4.236 4.350 0.020 0.000 0.189 256 E C 1.393 177.733 176.600 -0.433 0.000 0.979 256 E CA 1.084 57.313 56.400 -0.284 0.000 0.803 256 E CB 0.108 29.631 29.700 -0.295 0.000 0.761 256 E HN 0.532 nan 8.360 nan 0.000 0.451 257 H N -1.482 117.484 119.070 -0.174 0.000 2.622 257 H HA 0.138 4.706 4.556 0.020 0.000 0.269 257 H C 1.292 176.616 175.328 -0.006 0.000 0.977 257 H CA 0.111 56.087 56.048 -0.121 0.000 1.179 257 H CB 0.896 30.531 29.762 -0.212 0.000 1.458 257 H HN -0.063 nan 8.280 nan 0.000 0.531 258 V N -0.454 119.460 119.914 -0.000 0.000 2.950 258 V HA -0.022 4.110 4.120 0.020 0.000 0.231 258 V C 2.087 178.197 176.094 0.027 0.000 1.205 258 V CA 0.359 62.726 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 0.877 121.060 120.400 -0.361 0.000 2.107 259 K HA -0.239 4.093 4.320 0.020 0.000 0.211 259 K C -0.500 176.020 176.600 -0.133 0.000 1.049 259 K CA 2.393 58.436 56.287 -0.408 0.000 0.927 259 K CB -0.944 31.059 32.500 -0.828 0.000 0.714 259 K HN 0.380 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 1.123 64.195 63.100 -0.048 0.000 0.817 260 P CB 0.135 31.797 31.700 -0.062 0.000 0.785 261 L N -3.802 117.480 121.223 0.099 0.000 2.298 261 L HA 0.169 4.521 4.340 0.020 0.000 0.209 261 L C 0.552 177.599 176.870 0.295 0.000 1.084 261 L CA 0.335 55.285 54.840 0.183 0.000 0.816 261 L CB 0.084 42.282 42.059 0.232 0.000 0.967 261 L HN -0.089 nan 8.230 nan 0.000 0.460 262 F N 0.762 120.780 119.950 0.112 0.000 2.915 262 F HA 0.343 4.881 4.527 0.019 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 5.020 4.740 0.020 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 4.333 4.480 0.020 0.000 0.260 264 M C 0.984 177.369 176.300 0.142 0.000 1.067 264 M CA 1.647 57.008 55.300 0.100 0.000 1.095 264 M CB -0.795 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 -0.073 120.175 120.200 0.080 0.000 2.338 265 E HA -0.156 4.206 4.350 0.020 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 4.650 4.640 0.020 0.000 0.224 266 D C 0.041 176.319 176.300 -0.036 0.000 1.029 266 D CA 0.625 54.605 54.000 -0.032 0.000 0.879 266 D CB 0.279 41.033 40.800 -0.075 0.000 0.906 266 D HN -0.052 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 4.689 4.320 0.020 0.000 0.268 267 K C 0.131 176.674 176.600 -0.095 0.000 0.983 267 K CA -0.733 55.497 56.287 -0.096 0.000 0.893 267 K CB 2.066 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 1.174 121.654 120.570 -0.150 0.000 2.433 268 I HA 0.152 4.334 4.170 0.020 0.000 0.292 268 I C 0.031 176.056 176.117 -0.153 0.000 1.001 268 I CA -1.070 60.180 61.300 -0.084 0.000 1.119 268 I CB 1.478 39.485 38.000 0.011 0.000 1.289 268 I HN 0.543 nan 8.210 nan 0.000 0.438 269 C N 8.114 127.370 119.300 -0.073 0.000 2.246 269 C HA 0.573 5.045 4.460 0.020 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 -1.205 26.605 27.740 0.118 0.000 2.312 269 C HN 0.603 nan 8.230 nan 0.000 0.509 270 L N 7.582 128.880 121.223 0.126 0.000 2.307 270 L HA 0.745 5.097 4.340 0.020 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 43.525 42.059 0.177 0.000 1.231 270 L HN 0.592 nan 8.230 nan 0.000 0.423 271 V N 0.267 120.274 119.914 0.155 0.000 2.960 271 V HA 0.533 4.665 4.120 0.020 0.000 0.315 271 V C -0.780 175.380 176.094 0.110 0.000 1.087 271 V CA -0.681 61.671 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 1.799 120.567 118.700 0.113 0.000 2.696 272 N HA 0.247 4.999 4.740 0.020 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 1.003 39.546 38.487 0.093 0.000 1.141 272 N HN 0.923 nan 8.380 nan 0.000 0.517 273 D N 4.625 125.102 120.400 0.129 0.000 2.443 273 D HA 0.215 4.867 4.640 0.020 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 42.395 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 4.355 4.340 0.020 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 -0.092 119.679 119.800 -0.047 0.000 2.376 277 Q HA -0.204 4.148 4.340 0.020 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 -1.559 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 0.880 119.969 119.070 0.033 0.000 2.581 278 H HA 0.400 4.969 4.556 0.021 0.000 0.308 278 H C -0.390 174.977 175.328 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 4.557 4.320 0.020 0.000 0.255 279 K C 0.003 176.710 176.600 0.179 0.000 0.988 279 K CA -0.995 55.336 56.287 0.073 0.000 0.915 279 K CB 1.004 33.535 32.500 0.050 0.000 1.043 279 K HN 0.531 nan 8.250 nan 0.000 0.457 280 H N 1.222 120.375 119.070 0.138 0.000 2.639 280 H HA 0.048 4.608 4.556 0.007 0.000 0.373 280 H C 0.538 175.917 175.328 0.086 0.000 1.372 280 H CA 0.000 56.117 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 -0.262 118.556 118.700 0.196 0.000 2.714 281 N HA -0.187 4.565 4.740 0.020 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 0.459 4.791 4.320 0.020 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 34.550 32.500 -0.126 0.000 1.171 282 K HN 0.039 nan 8.250 nan 0.000 0.426 283 L N 2.905 123.989 121.223 -0.231 0.000 2.312 283 L HA 0.430 4.782 4.340 0.020 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 0.395 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 1.832 122.138 120.300 0.011 0.000 2.605 284 Y HA 0.738 5.299 4.550 0.019 0.000 0.343 284 Y C 0.060 175.898 175.900 -0.103 0.000 1.036 284 Y CA -0.842 57.236 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 0.636 115.197 114.554 0.013 0.000 2.982 285 T HA 0.597 4.959 4.350 0.020 0.000 0.321 285 T C -2.015 172.609 174.700 -0.127 0.000 1.229 285 T CA -0.556 61.449 62.100 -0.158 0.000 1.044 285 T CB 0.900 69.671 68.868 -0.161 0.000 1.184 285 T HN 0.399 nan 8.240 nan 0.000 0.477 286 V N 4.218 124.029 119.914 -0.171 0.000 2.407 286 V HA 0.424 4.556 4.120 0.020 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 1.301 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 3.339 123.452 120.200 -0.145 0.000 2.415 287 E HA 0.046 4.408 4.350 0.020 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 0.058 29.656 29.700 -0.170 0.000 0.951 287 E HN 0.658 nan 8.360 nan 0.000 0.449 288 Y N 0.394 120.708 120.300 0.023 0.000 4.881 288 Y HA -0.256 4.306 4.550 0.020 0.000 0.241 288 Y C 0.151 176.127 175.900 0.127 0.000 0.985 288 Y CA 0.123 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 1.246 122.525 121.223 0.093 0.000 2.384 289 L HA 0.525 4.878 4.340 0.020 0.000 0.258 289 L C 0.304 177.060 176.870 -0.189 0.000 1.266 289 L CA 0.534 55.382 54.840 0.012 0.000 1.162 289 L CB 0.153 42.211 42.059 -0.002 0.000 1.375 289 L HN 0.187 nan 8.230 nan 0.000 0.420 290 S N 1.979 117.416 115.700 -0.437 0.000 2.596 290 S HA 0.525 5.007 4.470 0.020 0.000 0.270 290 S C 0.047 174.108 174.600 -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 2.178 120.547 118.700 -0.553 0.000 2.197 291 N HA 0.253 5.005 4.740 0.020 0.000 0.228 291 N C -0.372 175.064 175.510 -0.124 0.000 1.212 291 N CA -0.154 52.756 53.050 -0.234 0.000 0.883 291 N CB 0.520 38.987 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 4.746 4.480 0.020 0.000 0.281 292 M C -1.692 174.666 176.300 0.097 0.000 1.083 292 M CA -0.575 54.736 55.300 0.019 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 4.623 124.712 119.914 0.292 0.000 2.485 293 V HA 0.311 4.443 4.120 0.020 0.000 0.287 293 V C 1.229 177.416 176.094 0.156 0.000 1.022 293 V CA 1.707 64.162 62.300 0.259 0.000 1.067 293 V CB 0.396 32.313 31.823 0.157 0.000 0.967 293 V HN 1.177 nan 8.190 nan 0.000 0.479 294 G N 3.661 112.522 108.800 0.101 0.000 2.143 294 G HA2 -0.155 3.817 3.960 0.020 0.000 0.248 294 G HA3 -0.155 3.817 3.960 0.020 0.000 0.248 294 G C 0.484 175.393 174.900 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 4.589 3.960 0.020 0.000 0.303 295 G HA3 0.617 4.589 3.960 0.020 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 0.079 4.431 4.340 0.020 0.000 0.270 296 R C 0.121 176.360 176.300 -0.103 0.000 1.024 296 R CA 0.404 56.459 56.100 -0.074 0.000 1.085 296 R CB 0.456 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 1.184 121.525 120.400 -0.098 0.000 2.237 297 K HA 0.069 4.401 4.320 0.020 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 0.807 33.235 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 -0.196 0.000 2.727 298 T HA 0.224 4.586 4.350 0.020 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 -0.106 68.594 68.868 -0.279 0.000 0.891 298 T HN 0.238 nan 8.240 nan 0.000 0.516 299 L N 4.117 125.195 121.223 -0.242 0.000 2.329 299 L HA 0.533 4.885 4.340 0.020 0.000 0.279 299 L C -0.728 176.118 176.870 -0.040 0.000 1.014 299 L CA -1.125 53.609 54.840 -0.177 0.000 0.814 299 L CB 1.413 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 1.603 121.977 120.300 0.123 0.000 2.341 300 Y HA 0.273 4.837 4.550 0.022 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 40.521 38.460 0.152 0.000 1.180 300 Y HN 0.504 nan 8.280 nan 0.000 0.458 301 N N 3.772 122.673 118.700 0.336 0.000 2.589 301 N HA 0.032 4.784 4.740 0.020 0.000 0.232 301 N C -1.034 174.633 175.510 0.261 0.000 1.015 301 N CA -0.249 52.955 53.050 0.257 0.000 0.931 301 N CB 0.220 38.822 38.487 0.191 0.000 1.150 301 N HN 0.673 nan 8.380 nan 0.000 0.512 302 N N 2.346 121.239 118.700 0.323 0.000 2.468 302 N HA 0.073 4.825 4.740 0.020 0.000 0.265 302 N C -0.935 174.705 175.510 0.217 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 2.589 122.447 119.800 0.098 0.000 2.511 303 Q HA 0.497 4.850 4.340 0.020 0.000 0.289 303 Q C -2.644 173.112 176.000 -0.407 0.000 1.021 303 Q CA -1.624 54.094 55.803 -0.142 0.000 0.785 303 Q CB 1.745 30.547 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 0.835 178.091 177.300 -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 2.083 122.637 120.570 -0.026 0.000 2.264 305 I HA -0.242 3.940 4.170 0.020 0.000 0.248 305 I C 1.593 177.672 176.117 -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 37.176 38.000 -0.022 0.000 1.060 305 I HN 0.280 nan 8.210 nan 0.000 0.418 306 D N -0.455 119.924 120.400 -0.034 0.000 2.218 306 D HA -0.232 4.420 4.640 0.020 0.000 0.204 306 D C 2.000 178.319 176.300 0.032 0.000 0.976 306 D CA 1.115 55.102 54.000 -0.021 0.000 0.853 306 D CB -0.291 40.522 40.800 0.022 0.000 0.939 306 D HN 0.409 nan 8.370 nan 0.000 0.481 307 F N 1.731 121.640 119.950 -0.069 0.000 2.163 307 F HA -0.065 4.471 4.527 0.015 0.000 0.297 307 F C 2.123 177.897 175.800 -0.044 0.000 1.094 307 F CA 0.805 58.779 58.000 -0.042 0.000 1.290 307 F CB -0.372 38.596 39.000 -0.055 0.000 1.017 307 F HN -0.164 nan 8.300 nan 0.000 0.483 308 L N 0.208 121.320 121.223 -0.186 0.000 2.042 308 L HA -0.253 4.099 4.340 0.020 0.000 0.210 308 L C 2.437 179.114 176.870 -0.322 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 0.546 120.683 120.400 -0.439 0.000 2.002 309 K HA -0.191 4.142 4.320 0.020 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 -0.636 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 4.224 4.320 0.020 0.000 0.206 310 K C 2.106 178.589 176.600 -0.196 0.000 1.047 310 K CA 1.308 57.583 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 0.223 119.596 119.600 -0.379 0.000 2.254 311 M HA -0.090 4.402 4.480 0.020 0.000 0.265 311 M C 2.217 178.350 176.300 -0.279 0.000 1.066 311 M CA 1.190 56.268 55.300 -0.369 0.000 1.123 311 M CB -0.571 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 0.380 120.139 119.914 -0.258 0.000 2.379 312 V HA -0.155 3.977 4.120 0.020 0.000 0.245 312 V C 2.702 178.718 176.094 -0.130 0.000 1.044 312 V CA 1.654 63.841 62.300 -0.189 0.000 1.036 312 V CB -1.336 30.269 31.823 -0.364 0.000 0.664 312 V HN 0.450 nan 8.190 nan 0.000 0.453 313 A N 0.137 122.864 122.820 -0.155 0.000 1.933 313 A HA -0.110 4.222 4.320 0.020 0.000 0.218 313 A C 2.408 179.899 177.584 -0.155 0.000 1.175 313 A CA 2.052 53.972 52.037 -0.195 0.000 0.628 313 A CB -0.735 18.051 19.000 -0.356 0.000 0.814 313 A HN 0.559 nan 8.150 nan 0.000 0.444 314 A N -1.094 121.615 122.820 -0.185 0.000 1.933 314 A HA -0.078 4.254 4.320 0.020 0.000 0.218 314 A C 2.465 179.800 177.584 -0.414 0.000 1.175 314 A CA 2.077 53.985 52.037 -0.215 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 -0.610 114.775 115.700 -0.525 0.000 2.368 315 S HA -0.054 4.428 4.470 0.020 0.000 0.224 315 S C 1.877 176.422 174.600 -0.091 0.000 1.029 315 S CA 1.180 59.123 58.200 -0.429 0.000 0.988 315 S CB -0.451 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 3.997 4.170 0.020 0.000 0.245 316 I C 2.343 178.486 176.117 0.044 0.000 1.100 316 I CA 1.244 62.565 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 4.138 4.320 0.020 0.000 0.202 317 K C 1.152 177.793 176.600 0.067 0.000 1.048 317 K CA 1.163 57.463 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 -0.545 119.906 120.400 0.084 0.000 2.328 318 D HA 0.042 4.694 4.640 0.020 0.000 0.221 318 D C 0.502 176.887 176.300 0.142 0.000 1.072 318 D CA 0.490 54.578 54.000 0.147 0.000 0.850 318 D CB 0.310 41.281 40.800 0.284 0.000 0.922 318 D HN 0.276 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 3.672 3.960 0.020 0.000 0.244 319 G HA3 -0.300 3.672 3.960 0.020 0.000 0.244 319 G C 0.097 175.090 174.900 0.154 0.000 1.022 319 G CA 0.348 45.526 45.100 0.129 0.000 0.741 319 G HN 0.485 nan 8.290 nan 0.000 0.508 320 E N 0.044 120.343 120.200 0.165 0.000 2.224 320 E HA 0.722 5.084 4.350 0.020 0.000 0.265 320 E C 0.604 177.321 176.600 0.194 0.000 0.878 320 E CA -0.182 56.341 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 4.757 4.320 0.020 0.000 0.243 321 A C -0.491 177.251 177.584 0.263 0.000 1.082 321 A CA -0.379 51.791 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 0.758 120.858 119.914 0.311 0.000 2.487 322 V HA 0.259 4.391 4.120 0.020 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 7.661 129.066 121.300 0.175 0.000 2.266 323 W HA 0.613 5.283 4.660 0.017 0.000 0.317 323 W C -0.631 175.989 176.519 0.169 0.000 1.310 323 W CA -0.244 57.179 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 4.553 124.332 119.950 -0.286 0.000 2.631 324 F HA 0.839 5.378 4.527 0.020 0.000 0.308 324 F C -0.415 175.015 175.800 -0.616 0.000 1.097 324 F CA -1.504 56.324 58.000 -0.286 0.000 0.952 324 F CB 0.811 39.647 39.000 -0.274 0.000 1.307 324 F HN 0.491 nan 8.300 nan 0.000 0.450 325 G N 0.332 109.012 108.800 -0.200 0.000 2.416 325 G HA2 0.684 4.656 3.960 0.020 0.000 0.329 325 G HA3 0.684 4.656 3.960 0.020 0.000 0.329 325 G C -1.140 173.803 174.900 0.072 0.000 1.173 325 G CA -0.454 44.502 45.100 -0.240 0.000 0.929 325 G HN 1.591 nan 8.290 nan 0.000 0.475 326 C N -0.032 119.310 119.300 0.069 0.000 3.293 326 C HA 0.738 5.210 4.460 0.020 0.000 0.362 326 C C -1.099 174.075 174.990 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 4.893 4.640 0.020 0.000 0.251 327 D C 1.038 177.507 176.300 0.282 0.000 1.159 327 D CA 0.012 54.183 54.000 0.285 0.000 0.974 327 D CB 1.010 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 3.453 123.479 119.914 0.187 0.000 2.453 328 V HA -0.188 3.944 4.120 0.020 0.000 0.252 328 V C 2.016 178.015 176.094 -0.157 0.000 1.068 328 V CA 2.654 64.908 62.300 -0.078 0.000 1.070 328 V CB -0.390 31.222 31.823 -0.352 0.000 0.664 328 V HN 0.603 nan 8.190 nan 0.000 0.461 329 G N -0.296 108.522 108.800 0.031 0.000 2.448 329 G HA2 -0.132 3.840 3.960 0.020 0.000 0.219 329 G HA3 -0.132 3.840 3.960 0.020 0.000 0.219 329 G C 0.840 175.873 174.900 0.221 0.000 1.127 329 G CA 0.125 45.316 45.100 0.152 0.000 0.766 329 G HN 0.460 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 4.440 4.320 0.020 0.000 0.278 330 K C -0.010 176.900 176.600 0.517 0.000 1.018 330 K CA -0.489 55.811 56.287 0.021 0.000 0.981 330 K CB 0.186 32.159 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 4.338 4.556 0.023 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 0.676 0.000 1.596 331 H HN 0.492 nan 8.280 nan 0.000 0.361 332 F N 0.404 120.647 119.950 0.490 0.000 2.593 332 F HA 0.539 5.079 4.527 0.021 0.000 0.320 332 F C -0.755 175.236 175.800 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 2.883 121.218 118.700 -0.607 0.000 2.594 333 N HA 0.059 4.811 4.740 0.020 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 3.082 118.190 115.700 -0.985 0.000 2.359 334 S HA -0.113 4.369 4.470 0.020 0.000 0.224 334 S C 1.542 175.973 174.600 -0.282 0.000 1.035 334 S CA 1.454 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 0.457 120.748 120.400 -0.182 0.000 2.002 335 K HA -0.020 4.312 4.320 0.020 0.000 0.209 335 K C 2.086 178.606 176.600 -0.134 0.000 1.048 335 K CA 1.528 57.742 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 -0.211 120.939 121.223 -0.122 0.000 2.313 336 L HA 0.024 4.376 4.340 0.020 0.000 0.214 336 L C 1.028 177.891 176.870 -0.013 0.000 1.119 336 L CA 0.560 55.369 54.840 -0.052 0.000 0.809 336 L CB -0.387 41.652 42.059 -0.033 0.000 0.933 336 L HN 0.516 nan 8.230 nan 0.000 0.449 337 G N 1.094 109.831 108.800 -0.106 0.000 2.256 337 G HA2 -0.256 3.716 3.960 0.020 0.000 0.272 337 G HA3 -0.256 3.716 3.960 0.020 0.000 0.272 337 G C -0.219 174.791 174.900 0.183 0.000 1.076 337 G CA -0.122 44.987 45.100 0.015 0.000 0.882 337 G HN 0.227 nan 8.290 nan 0.000 0.497 338 L N -0.051 121.211 121.223 0.065 0.000 2.365 338 L HA 0.703 5.055 4.340 0.020 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 2.424 44.493 42.059 0.017 0.000 1.284 338 L HN 0.089 nan 8.230 nan 0.000 0.418 339 S N 1.836 117.526 115.700 -0.017 0.000 2.622 339 S HA 0.421 4.903 4.470 0.020 0.000 0.283 339 S C -1.197 173.334 174.600 -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 2.436 122.951 120.400 0.192 0.000 2.990 340 D HA 0.273 4.925 4.640 0.020 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 42.117 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 4.483 4.480 0.020 0.000 0.263 341 M C 0.690 177.128 176.300 0.230 0.000 1.071 341 M CA 0.792 56.244 55.300 0.253 0.000 1.096 341 M CB -0.624 32.051 32.600 0.126 0.000 1.408 341 M HN 0.323 nan 8.290 nan 0.000 0.463 342 N N 0.016 118.832 118.700 0.194 0.000 2.238 342 N HA 0.055 4.807 4.740 0.020 0.000 0.222 342 N C 1.309 176.872 175.510 0.088 0.000 1.133 342 N CA -0.007 53.130 53.050 0.144 0.000 0.854 342 N CB 0.561 39.105 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 0.079 4.431 4.340 0.020 0.000 0.208 343 L C -0.335 176.274 176.870 -0.436 0.000 1.095 343 L CA 1.387 56.091 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 -0.935 119.488 120.300 0.205 0.000 2.391 344 Y HA 0.319 4.880 4.550 0.018 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 39.569 38.460 -0.029 0.000 1.199 344 Y HN -0.176 nan 8.280 nan 0.000 0.450 345 D N 2.445 122.931 120.400 0.144 0.000 2.741 345 D HA 0.079 4.731 4.640 0.020 0.000 0.233 345 D C 0.579 176.940 176.300 0.102 0.000 1.160 345 D CA 0.341 54.411 54.000 0.117 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 4.502 4.556 0.021 0.000 0.299 346 H C 1.731 177.225 175.328 0.277 0.000 1.090 346 H CA 1.225 57.469 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 0.306 120.697 120.200 0.318 0.000 2.072 347 E HA -0.139 4.224 4.350 0.020 0.000 0.191 347 E C 2.155 178.844 176.600 0.148 0.000 0.985 347 E CA 0.737 57.269 56.400 0.220 0.000 0.801 347 E CB -0.080 29.722 29.700 0.170 0.000 0.750 347 E HN 0.385 nan 8.360 nan 0.000 0.452 348 L N 0.779 122.064 121.223 0.104 0.000 2.046 348 L HA -0.177 4.175 4.340 0.020 0.000 0.208 348 L C 2.240 179.102 176.870 -0.014 0.000 1.077 348 L CA 1.016 55.882 54.840 0.043 0.000 0.747 348 L CB 0.016 42.091 42.059 0.026 0.000 0.896 348 L HN 0.008 nan 8.230 nan 0.000 0.432 349 V N -0.830 119.036 119.914 -0.080 0.000 2.300 349 V HA -0.194 3.938 4.120 0.020 0.000 0.241 349 V C 1.938 177.837 176.094 -0.326 0.000 1.034 349 V CA 1.730 63.852 62.300 -0.298 0.000 1.021 349 V CB -0.479 30.999 31.823 -0.575 0.000 0.662 349 V HN 0.313 nan 8.190 nan 0.000 0.458 350 F N 0.522 120.517 119.950 0.074 0.000 2.698 350 F HA 0.420 4.958 4.527 0.020 0.000 0.295 350 F C 1.898 177.769 175.800 0.119 0.000 1.124 350 F CA 0.710 58.767 58.000 0.096 0.000 1.426 350 F CB -0.454 38.613 39.000 0.112 0.000 1.120 350 F HN 0.287 nan 8.300 nan 0.000 0.583 351 G N 1.155 110.106 108.800 0.253 0.000 2.147 351 G HA2 -0.139 3.833 3.960 0.020 0.000 0.244 351 G HA3 -0.139 3.833 3.960 0.020 0.000 0.244 351 G C -0.115 174.896 174.900 0.184 0.000 1.005 351 G CA 0.250 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 -3.377 116.668 119.914 0.220 0.000 3.007 352 V HA 0.934 5.066 4.120 0.020 0.000 0.311 352 V C 0.001 176.193 176.094 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 2.087 117.853 115.700 0.110 0.000 2.608 353 S HA 0.730 5.212 4.470 0.020 0.000 0.291 353 S C 0.089 174.726 174.600 0.062 0.000 1.146 353 S CA -0.769 57.497 58.200 0.109 0.000 1.043 353 S CB 1.215 64.468 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 4.735 4.340 0.020 0.000 0.274 354 L C 0.637 177.561 176.870 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 0.008 120.460 120.400 0.086 0.000 2.593 355 K HA 0.218 4.550 4.320 0.020 0.000 0.208 355 K C 0.662 177.280 176.600 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 0.819 119.531 118.700 0.020 0.000 2.368 356 N HA 0.067 4.820 4.740 0.020 0.000 0.178 356 N C 0.566 176.064 175.510 -0.020 0.000 1.021 356 N CA 0.673 53.721 53.050 -0.002 0.000 0.875 356 N CB 0.253 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 2.369 121.957 119.600 -0.020 0.000 2.228 357 M HA 0.039 4.531 4.480 0.020 0.000 0.351 357 M C 0.138 176.425 176.300 -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 32.959 32.600 -0.022 0.000 1.604 357 M HN 0.137 nan 8.290 nan 0.000 0.457 358 N N 2.053 120.736 118.700 -0.028 0.000 2.448 358 N HA 0.226 4.978 4.740 0.020 0.000 0.274 358 N C 0.283 175.770 175.510 -0.037 0.000 1.239 358 N CA -0.732 52.293 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 4.114 4.320 0.020 0.000 0.209 359 K C 1.714 178.340 176.600 0.044 0.000 1.048 359 K CA 1.840 58.088 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 1.095 123.935 122.820 0.034 0.000 1.873 360 A HA -0.182 4.150 4.320 0.020 0.000 0.215 360 A C 1.842 179.483 177.584 0.095 0.000 1.186 360 A CA 1.683 53.751 52.037 0.051 0.000 0.616 360 A CB -0.464 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 -0.234 120.021 120.200 0.091 0.000 2.051 361 E HA -0.205 4.157 4.350 0.020 0.000 0.192 361 E C 2.283 179.011 176.600 0.214 0.000 0.991 361 E CA 1.204 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 0.330 120.913 120.500 0.139 0.000 2.105 362 R HA -0.143 4.209 4.340 0.020 0.000 0.239 362 R C 2.394 178.803 176.300 0.182 0.000 1.135 362 R CA 0.837 57.039 56.100 0.169 0.000 0.967 362 R CB -0.328 30.079 30.300 0.177 0.000 0.861 362 R HN 0.111 nan 8.270 nan 0.000 0.442 363 L N 0.392 121.706 121.223 0.152 0.000 2.072 363 L HA -0.089 4.263 4.340 0.020 0.000 0.205 363 L C 2.016 178.926 176.870 0.067 0.000 1.079 363 L CA 1.903 56.795 54.840 0.085 0.000 0.752 363 L CB -0.542 41.548 42.059 0.052 0.000 0.906 363 L HN 0.043 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 -0.100 4.263 4.350 0.020 0.000 0.266 364 T C 1.006 175.650 174.700 -0.093 0.000 1.040 364 T CA 1.213 63.315 62.100 0.004 0.000 1.141 364 T CB -0.297 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 4.946 4.527 0.014 0.000 0.291 365 F C 1.649 177.467 175.800 0.031 0.000 1.187 365 F CA -0.780 57.235 58.000 0.024 0.000 1.406 365 F CB -0.719 38.294 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 3.561 3.960 0.020 0.000 0.280 366 G HA3 -0.411 3.561 3.960 0.020 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 4.754 4.350 0.020 0.000 0.196 367 E C 0.950 177.637 176.600 0.144 0.000 0.990 367 E CA 1.105 57.582 56.400 0.129 0.000 0.886 367 E CB 0.353 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 -0.967 114.829 115.700 0.159 0.000 2.565 368 S HA 0.710 5.192 4.470 0.020 0.000 0.269 368 S C -1.995 172.662 174.600 0.095 0.000 1.153 368 S CA -0.436 57.883 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 -0.153 121.101 121.223 0.052 0.000 3.176 369 L HA 0.621 4.973 4.340 0.020 0.000 0.294 369 L C -0.882 175.923 176.870 -0.109 0.000 0.981 369 L CA -0.889 53.797 54.840 -0.258 0.000 1.015 369 L CB 0.695 42.663 42.059 -0.153 0.000 1.591 369 L HN 0.782 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 0.450 4.942 4.480 0.020 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 0.900 33.510 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 4.581 4.350 0.020 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 0.350 119.393 119.070 -0.045 0.000 3.012 372 H HA 0.747 5.315 4.556 0.019 0.000 0.367 372 H C -1.696 173.429 175.328 -0.337 0.000 1.211 372 H CA -0.258 55.711 56.048 -0.132 0.000 1.139 372 H CB 1.884 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 4.362 126.616 122.820 -0.943 0.000 2.342 373 A HA 0.780 5.112 4.320 0.020 0.000 0.323 373 A C -0.956 175.780 177.584 -1.414 0.000 1.125 373 A CA -0.587 50.737 52.037 -1.189 0.000 0.785 373 A CB 0.780 19.151 19.000 -1.048 0.000 1.221 373 A HN 0.683 nan 8.150 nan 0.000 0.463 374 M N 0.188 118.834 119.600 -1.589 0.000 2.948 374 M HA 0.493 4.986 4.480 0.020 0.000 0.278 374 M C -0.957 174.749 176.300 -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 -1.184 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 4.950 4.350 0.020 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 69.392 68.868 -0.019 0.000 0.948 375 T HN 0.259 nan 8.240 nan 0.000 0.438 376 F N 2.398 122.528 119.950 0.301 0.000 2.412 376 F HA 0.357 4.895 4.527 0.019 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 40.353 39.000 0.029 0.000 1.144 376 F HN 0.708 nan 8.300 nan 0.000 0.541 377 T N -0.402 114.343 114.554 0.319 0.000 3.087 377 T HA 0.676 5.038 4.350 0.020 0.000 0.283 377 T C -0.127 174.634 174.700 0.101 0.000 0.956 377 T CA 0.091 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 5.155 4.320 0.020 0.000 0.291 378 A C -1.788 175.728 177.584 -0.112 0.000 1.062 378 A CA -0.498 51.493 52.037 -0.076 0.000 0.666 378 A CB 1.565 20.426 19.000 -0.232 0.000 1.281 378 A HN 0.960 nan 8.150 nan 0.000 0.421 379 V N -0.038 119.856 119.914 -0.033 0.000 3.147 379 V HA 0.807 4.939 4.120 0.020 0.000 0.299 379 V C -1.024 175.088 176.094 0.030 0.000 1.302 379 V CA -0.109 62.077 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 3.146 118.814 115.700 -0.052 0.000 2.513 380 S HA 0.655 5.137 4.470 0.020 0.000 0.299 380 S C -0.943 173.663 174.600 0.010 0.000 1.087 380 S CA -0.660 57.554 58.200 0.022 0.000 1.012 380 S CB 1.792 64.966 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 0.302 4.665 4.350 0.020 0.000 0.268 381 E C -0.616 175.936 176.600 -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 30.994 29.700 -0.027 0.000 1.159 381 E HN 0.342 nan 8.360 nan 0.000 0.401 382 K N 2.092 122.402 120.400 -0.149 0.000 2.276 382 K HA 0.028 4.360 4.320 0.020 0.000 0.283 382 K C -0.564 175.975 176.600 -0.100 0.000 1.044 382 K CA -0.565 55.655 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 3.582 123.939 120.400 -0.071 0.000 2.548 383 D HA -0.123 4.529 4.640 0.020 0.000 0.231 383 D C 0.708 176.971 176.300 -0.062 0.000 1.142 383 D CA 1.264 55.230 54.000 -0.058 0.000 0.866 383 D CB 0.625 41.397 40.800 -0.046 0.000 1.190 383 D HN 0.867 nan 8.370 nan 0.000 0.469 384 D N 0.365 120.733 120.400 -0.053 0.000 2.462 384 D HA -0.230 4.422 4.640 0.020 0.000 0.172 384 D C -0.468 175.790 176.300 -0.069 0.000 1.218 384 D CA 1.635 55.603 54.000 -0.052 0.000 1.131 384 D CB -0.545 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 0.638 120.380 119.800 -0.097 0.000 2.288 385 Q HA 0.201 4.553 4.340 0.020 0.000 0.258 385 Q C 0.509 176.408 176.000 -0.168 0.000 0.957 385 Q CA -0.119 55.604 55.803 -0.133 0.000 0.919 385 Q CB 1.250 29.887 28.738 -0.168 0.000 1.185 385 Q HN 0.315 nan 8.270 nan 0.000 0.408 386 D N 2.460 122.772 120.400 -0.147 0.000 2.077 386 D HA -0.093 4.559 4.640 0.020 0.000 0.197 386 D C 0.994 177.152 176.300 -0.238 0.000 0.983 386 D CA 1.310 55.226 54.000 -0.141 0.000 0.841 386 D CB 0.049 40.796 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 4.462 3.960 0.020 0.000 0.301 387 G HA3 0.490 4.462 3.960 0.020 0.000 0.301 387 G C -0.387 174.048 174.900 -0.776 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 5.252 4.320 0.020 0.000 0.324 388 A C -1.217 175.720 177.584 -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 20.177 19.000 -0.356 0.000 1.236 388 A HN 0.194 nan 8.150 nan 0.000 0.457 389 F N -0.150 119.741 119.950 -0.099 0.000 2.593 389 F HA 0.582 5.118 4.527 0.015 0.000 0.320 389 F C 1.473 177.199 175.800 -0.124 0.000 1.060 389 F CA -0.032 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 4.646 4.350 0.020 0.000 0.241 390 T C 0.006 174.738 174.700 0.053 0.000 1.006 390 T CA 0.202 62.314 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 -0.839 119.518 120.400 -0.071 0.000 2.579 391 K HA 0.574 4.906 4.320 0.020 0.000 0.284 391 K C -2.251 174.295 176.600 -0.091 0.000 0.990 391 K CA -1.187 55.151 56.287 0.085 0.000 0.880 391 K CB 1.007 33.589 32.500 0.136 0.000 1.488 391 K HN 0.244 nan 8.250 nan 0.000 0.425 392 W N 0.739 122.238 121.300 0.331 0.000 2.864 392 W HA 0.541 5.213 4.660 0.019 0.000 0.343 392 W C -0.420 176.145 176.519 0.078 0.000 1.109 392 W CA -0.766 56.680 57.345 0.167 0.000 1.192 392 W CB 1.787 31.262 29.460 0.025 0.000 1.426 392 W HN 0.571 nan 8.180 nan 0.000 0.529 393 R N 1.370 121.759 120.500 -0.186 0.000 2.407 393 R HA 0.754 5.106 4.340 0.020 0.000 0.303 393 R C -1.564 174.837 176.300 0.169 0.000 0.981 393 R CA -0.459 55.420 56.100 -0.368 0.000 0.905 393 R CB 1.136 30.756 30.300 -1.134 0.000 1.099 393 R HN 0.449 nan 8.270 nan 0.000 0.459 394 V N 3.754 123.807 119.914 0.232 0.000 2.540 394 V HA 0.255 4.387 4.120 0.020 0.000 0.302 394 V C -0.504 175.565 176.094 -0.042 0.000 1.035 394 V CA -0.820 61.564 62.300 0.139 0.000 0.873 394 V CB 1.591 33.455 31.823 0.067 0.000 0.992 394 V HN 0.820 nan 8.190 nan 0.000 0.428 395 E N 4.461 124.516 120.200 -0.241 0.000 2.130 395 E HA 0.313 4.675 4.350 0.020 0.000 0.284 395 E C -0.328 175.968 176.600 -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 -0.463 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 0.207 4.959 4.740 0.020 0.000 0.279 396 N C -0.427 174.829 175.510 -0.424 0.000 1.236 396 N CA -0.401 52.331 53.050 -0.529 0.000 0.982 396 N CB 0.896 38.992 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 4.758 4.470 0.020 0.000 0.244 397 S C -0.956 173.582 174.600 -0.104 0.000 1.140 397 S CA -0.796 57.251 58.200 -0.256 0.000 1.134 397 S CB -0.335 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 5.298 4.660 0.020 0.000 0.410 398 W C 1.097 177.528 176.519 -0.147 0.000 0.889 398 W CA -0.619 56.560 57.345 -0.278 0.000 2.386 398 W CB -0.366 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 3.641 3.960 0.020 0.000 0.463 399 G HA3 -0.331 3.641 3.960 0.020 0.000 0.463 399 G C 0.587 175.558 174.900 0.118 0.000 1.394 399 G CA 0.084 45.228 45.100 0.074 0.000 0.862 399 G HN 0.259 nan 8.290 nan 0.000 0.540 400 E N -0.731 119.526 120.200 0.095 0.000 2.435 400 E HA -0.004 4.358 4.350 0.020 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 -0.001 120.455 120.400 0.094 0.000 2.349 401 D HA -0.070 4.582 4.640 0.020 0.000 0.224 401 D C 0.304 176.671 176.300 0.111 0.000 1.029 401 D CA 0.447 54.490 54.000 0.071 0.000 0.879 401 D CB -0.042 40.787 40.800 0.047 0.000 0.906 401 D HN 0.296 nan 8.370 nan 0.000 0.528 402 H N 0.320 119.439 119.070 0.081 0.000 2.467 402 H HA 0.395 4.962 4.556 0.019 0.000 0.331 402 H C 1.142 176.533 175.328 0.105 0.000 1.120 402 H CA 0.597 56.721 56.048 0.127 0.000 1.270 402 H CB 1.139 31.055 29.762 0.256 0.000 1.466 402 H HN 0.148 nan 8.280 nan 0.000 0.504 403 G N 3.419 111.811 108.800 -0.680 0.000 2.627 403 G HA2 -0.339 3.633 3.960 0.020 0.000 0.312 403 G HA3 -0.339 3.633 3.960 0.020 0.000 0.312 403 G C 0.081 174.892 174.900 -0.148 0.000 1.299 403 G CA 0.601 45.418 45.100 -0.471 0.000 0.989 403 G HN 0.932 nan 8.290 nan 0.000 0.547 404 H N 2.322 121.298 119.070 -0.157 0.000 2.914 404 H HA 0.237 4.805 4.556 0.021 0.000 0.264 404 H C 0.473 175.818 175.328 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 -0.503 0.000 1.582 404 H HN 0.444 nan 8.280 nan 0.000 0.525 405 K N 3.152 123.492 120.400 -0.100 0.000 3.156 405 K HA -0.203 4.129 4.320 0.020 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 1.076 nan 8.250 nan 0.000 0.468 406 G N -1.758 107.178 108.800 0.227 0.000 2.176 406 G HA2 -0.358 3.614 3.960 0.020 0.000 0.253 406 G HA3 -0.358 3.614 3.960 0.020 0.000 0.253 406 G C -0.081 174.890 174.900 0.117 0.000 0.979 406 G CA 0.572 45.816 45.100 0.241 0.000 0.641 406 G HN 0.373 nan 8.290 nan 0.000 0.530 407 Y N -0.610 119.794 120.300 0.173 0.000 2.528 407 Y HA 0.778 5.340 4.550 0.020 0.000 0.335 407 Y C 0.790 176.825 175.900 0.224 0.000 1.093 407 Y CA -1.103 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 1.397 122.840 121.223 0.367 0.000 2.301 408 L HA 0.602 4.954 4.340 0.020 0.000 0.264 408 L C -1.148 175.952 176.870 0.383 0.000 1.016 408 L CA -1.009 54.038 54.840 0.345 0.000 0.821 408 L CB 2.139 44.332 42.059 0.224 0.000 1.346 408 L HN 0.627 nan 8.230 nan 0.000 0.429 409 C N 3.385 122.872 119.300 0.312 0.000 2.316 409 C HA 0.577 5.049 4.460 0.020 0.000 0.324 409 C C -0.098 175.003 174.990 0.185 0.000 1.226 409 C CA -0.599 58.565 59.018 0.242 0.000 1.450 409 C CB 0.387 28.024 27.740 -0.171 0.000 2.123 409 C HN 0.825 nan 8.230 nan 0.000 0.454 410 M N 7.203 126.969 119.600 0.277 0.000 2.149 410 M HA 0.374 4.867 4.480 0.020 0.000 0.342 410 M C 0.561 177.119 176.300 0.430 0.000 1.068 410 M CA 0.082 55.528 55.300 0.244 0.000 0.991 410 M CB 1.621 34.361 32.600 0.233 0.000 1.596 410 M HN 0.897 nan 8.290 nan 0.000 0.439 411 T N 0.130 114.906 114.554 0.371 0.000 2.898 411 T HA 0.079 4.441 4.350 0.020 0.000 0.301 411 T C 0.617 175.650 174.700 0.554 0.000 1.049 411 T CA -0.244 62.091 62.100 0.392 0.000 1.095 411 T CB 0.947 69.989 68.868 0.289 0.000 0.976 411 T HN 0.778 nan 8.240 nan 0.000 0.539 412 D N 0.529 121.230 120.400 0.502 0.000 2.178 412 D HA -0.128 4.524 4.640 0.020 0.000 0.201 412 D C 1.925 178.461 176.300 0.392 0.000 0.980 412 D CA 1.478 55.817 54.000 0.565 0.000 0.842 412 D CB 0.028 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 4.169 4.350 0.020 0.000 0.192 413 E C 1.778 178.520 176.600 0.237 0.000 0.991 413 E CA 0.838 57.361 56.400 0.206 0.000 0.799 413 E CB -0.346 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 1.038 122.459 121.300 0.201 0.000 2.338 414 W HA -0.210 4.468 4.660 0.031 0.000 0.304 414 W C 1.992 178.642 176.519 0.218 0.000 1.212 414 W CA 1.498 58.984 57.345 0.235 0.000 1.264 414 W CB -0.372 29.257 29.460 0.281 0.000 1.142 414 W HN 0.028 nan 8.180 nan 0.000 0.512 415 F N 0.488 120.648 119.950 0.351 0.000 2.095 415 F HA -0.336 4.201 4.527 0.018 0.000 0.298 415 F C 2.491 178.215 175.800 -0.127 0.000 1.104 415 F CA 2.066 60.120 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 0.135 115.956 115.700 0.201 0.000 2.359 416 S HA -0.195 4.287 4.470 0.020 0.000 0.224 416 S C 1.735 176.206 174.600 -0.216 0.000 1.035 416 S CA 1.498 59.694 58.200 -0.007 0.000 1.018 416 S CB -0.314 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 4.361 4.350 0.020 0.000 0.190 417 E C 0.897 176.717 176.600 -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 -0.512 119.277 120.300 -0.851 0.000 2.588 418 Y HA 0.214 4.784 4.550 0.033 0.000 0.247 418 Y C 0.339 175.742 175.900 -0.829 0.000 1.157 418 Y CA -0.366 57.121 58.100 -1.022 0.000 1.215 418 Y CB 1.240 38.854 38.460 -1.411 0.000 1.245 418 Y HN -0.275 nan 8.280 nan 0.000 0.534 419 V N 0.739 120.353 119.914 -0.499 0.000 2.465 419 V HA 0.027 4.159 4.120 0.020 0.000 0.279 419 V C -0.089 175.786 176.094 -0.365 0.000 1.045 419 V CA 0.172 62.298 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 0.349 nan 8.190 nan 0.000 0.467 420 Y N 2.271 122.592 120.300 0.036 0.000 2.426 420 Y HA 0.311 4.870 4.550 0.015 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 0.301 120.621 120.200 0.199 0.000 2.380 421 E HA 0.527 4.889 4.350 0.020 0.000 0.281 421 E C -1.874 174.885 176.600 0.265 0.000 0.999 421 E CA -0.922 55.598 56.400 0.200 0.000 0.800 421 E CB 2.035 31.844 29.700 0.182 0.000 1.228 421 E HN -0.094 nan 8.360 nan 0.000 0.436 422 V N -0.484 119.577 119.914 0.245 0.000 3.130 422 V HA 0.851 4.983 4.120 0.020 0.000 0.310 422 V C -1.367 174.828 176.094 0.168 0.000 1.158 422 V CA -0.704 61.756 62.300 0.268 0.000 1.029 422 V CB 1.903 33.826 31.823 0.166 0.000 1.057 422 V HN 0.534 nan 8.190 nan 0.000 0.436 423 V N 2.958 122.944 119.914 0.121 0.000 2.525 423 V HA 0.764 4.896 4.120 0.020 0.000 0.299 423 V C -0.172 175.848 176.094 -0.124 0.000 1.034 423 V CA 0.084 62.270 62.300 -0.191 0.000 0.863 423 V CB 1.580 32.985 31.823 -0.695 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 4.854 4.120 0.020 0.000 0.312 424 V C -0.471 175.627 176.094 0.007 0.000 1.135 424 V CA -0.990 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 0.430 120.912 120.400 0.136 0.000 2.372 425 D HA 0.256 4.908 4.640 0.020 0.000 0.243 425 D C 1.285 177.621 176.300 0.059 0.000 1.121 425 D CA 0.080 54.127 54.000 0.078 0.000 0.898 425 D CB 1.239 42.094 40.800 0.093 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 4.088 4.340 0.020 0.000 0.244 426 R C 1.978 178.260 176.300 -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 4.130 4.320 0.020 0.000 0.202 427 K C 1.090 177.527 176.600 -0.272 0.000 1.045 427 K CA 1.999 58.151 56.287 -0.226 0.000 0.934 427 K CB -0.260 32.038 32.500 -0.338 0.000 0.746 427 K HN 0.447 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 4.749 4.556 0.020 0.000 0.265 428 H C -0.059 175.304 175.328 0.058 0.000 0.955 428 H CA 0.059 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 3.558 123.574 119.914 0.170 0.000 2.465 429 V HA 0.199 4.331 4.120 0.020 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 1.421 33.369 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 -0.133 63.028 63.100 0.101 0.000 0.771 430 P CB 0.657 32.411 31.700 0.090 0.000 0.858 431 E N 2.699 122.921 120.200 0.035 0.000 2.114 431 E HA -0.259 4.103 4.350 0.020 0.000 0.199 431 E C 1.586 178.190 176.600 0.007 0.000 1.008 431 E CA 1.704 58.116 56.400 0.020 0.000 0.810 431 E CB -0.350 29.357 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 4.214 4.350 0.020 0.000 0.197 432 E C 2.131 178.708 176.600 -0.039 0.000 0.997 432 E CA 1.462 57.847 56.400 -0.025 0.000 0.810 432 E CB -0.288 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 1.551 121.439 119.914 -0.043 0.000 2.379 433 V HA -0.138 3.994 4.120 0.020 0.000 0.243 433 V C 2.410 178.514 176.094 0.018 0.000 1.035 433 V CA 0.971 63.242 62.300 -0.048 0.000 1.035 433 V CB -0.405 31.368 31.823 -0.082 0.000 0.673 433 V HN 0.219 nan 8.190 nan 0.000 0.457 434 L N 0.563 121.810 121.223 0.039 0.000 2.261 434 L HA -0.191 4.161 4.340 0.020 0.000 0.216 434 L C 2.657 179.541 176.870 0.023 0.000 1.114 434 L CA 1.327 56.192 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 -0.187 122.639 122.820 0.009 0.000 1.933 435 A HA -0.136 4.196 4.320 0.020 0.000 0.218 435 A C 2.299 179.881 177.584 -0.003 0.000 1.175 435 A CA 1.534 53.571 52.037 -0.001 0.000 0.628 435 A CB -0.731 18.264 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 3.851 4.120 0.020 0.000 0.254 436 V C 2.356 178.450 176.094 0.000 0.000 1.076 436 V CA 1.885 64.185 62.300 -0.001 0.000 1.087 436 V CB -0.928 30.906 31.823 0.018 0.000 0.674 436 V HN 0.503 nan 8.190 nan 0.000 0.470 437 L N -0.303 120.927 121.223 0.013 0.000 2.265 437 L HA -0.089 4.263 4.340 0.020 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 0.033 120.226 120.200 -0.012 0.000 2.371 438 E HA -0.054 4.308 4.350 0.020 0.000 0.194 438 E C 0.915 177.496 176.600 -0.031 0.000 1.012 438 E CA 0.110 56.499 56.400 -0.019 0.000 0.860 438 E CB -0.134 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 0.854 120.631 119.800 -0.039 0.000 2.407 439 Q HA 0.237 4.589 4.340 0.020 0.000 0.214 439 Q C -0.044 175.915 176.000 -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 2.146 122.298 120.200 -0.081 0.000 2.257 440 E HA 0.181 4.543 4.350 0.020 0.000 0.278 440 E C -2.208 174.316 176.600 -0.126 0.000 1.049 440 E CA -2.145 54.201 56.400 -0.090 0.000 0.876 440 E CB 0.580 30.230 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 0.059 63.063 63.100 -0.160 0.000 0.771 441 P CB 0.583 32.212 31.700 -0.118 0.000 0.864 442 I N 4.029 124.429 120.570 -0.283 0.000 2.471 442 I HA 0.147 4.329 4.170 0.020 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 7.431 127.942 120.570 -0.097 0.000 2.352 443 I HA 0.240 4.422 4.170 0.020 0.000 0.290 443 I C 0.000 176.066 176.117 -0.085 0.000 1.036 443 I CA -0.235 61.008 61.300 -0.095 0.000 1.336 443 I CB 0.470 38.401 38.000 -0.115 0.000 1.407 443 I HN 0.354 nan 8.210 nan 0.000 0.497 444 L N 7.653 128.821 121.223 -0.093 0.000 2.344 444 L HA 0.517 4.869 4.340 0.020 0.000 0.272 444 L C -2.297 174.412 176.870 -0.269 0.000 1.035 444 L CA -2.072 52.690 54.840 -0.130 0.000 0.807 444 L CB 1.098 43.112 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 0.125 176.897 177.300 -0.881 0.000 1.200 445 P CA 0.035 62.590 63.100 -0.908 0.000 0.772 445 P CB 0.779 31.564 31.700 -1.526 0.000 0.855 446 A N 2.946 125.297 122.820 -0.782 0.000 1.958 446 A HA -0.176 4.157 4.320 0.020 0.000 0.221 446 A C 1.397 178.510 177.584 -0.786 0.000 1.178 446 A CA 1.888 53.658 52.037 -0.446 0.000 0.642 446 A CB -1.575 17.371 19.000 -0.090 0.000 0.816 446 A HN 0.852 nan 8.150 nan 0.000 0.453 447 W N -0.062 120.724 121.300 -0.856 0.000 3.405 447 W HA 0.452 5.124 4.660 0.019 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 -0.741 0.000 1.087 447 W HN 0.238 nan 8.180 nan 0.000 0.703 448 D N 2.530 122.687 120.400 -0.405 0.000 2.414 448 D HA -0.013 4.639 4.640 0.020 0.000 0.242 448 D C -0.621 175.667 176.300 -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 0.752 63.847 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 -0.961 118.622 119.600 -0.029 0.000 2.619 450 M HA 0.119 4.611 4.480 0.020 0.000 0.251 450 M C 1.683 178.051 176.300 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 4.325 3.960 0.020 0.000 0.270 451 G HA3 0.352 4.325 3.960 0.020 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 0.681 123.558 122.820 0.095 0.000 2.038 452 A HA -0.114 4.218 4.320 0.020 0.000 0.224 452 A C 1.417 179.051 177.584 0.084 0.000 1.190 452 A CA 1.022 53.102 52.037 0.070 0.000 0.668 452 A CB -0.466 18.529 19.000 -0.010 0.000 0.820 452 A HN 1.029 nan 8.150 nan 0.000 0.474 453 L N -3.114 118.154 121.223 0.074 0.000 2.975 453 L HA -0.160 4.192 4.340 0.020 0.000 0.628 453 L C 0.292 177.148 176.870 -0.024 0.000 1.006 453 L CA -0.034 54.806 54.840 -0.000 0.000 1.321 453 L CB -1.602 40.458 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 4.332 4.320 0.020 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