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 1l7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEXXXXXX TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.111 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.205 0.000 1.302 2 K N 4.718 125.188 120.400 0.118 0.000 2.213 2 K HA 0.675 5.009 4.320 0.023 0.000 0.270 2 K C -1.118 175.526 176.600 0.074 0.000 1.002 2 K CA -0.554 55.794 56.287 0.102 0.000 0.868 2 K CB 2.203 34.728 32.500 0.041 0.000 1.093 2 K HN 0.663 nan 8.250 nan 0.000 0.454 3 I N 1.898 122.453 120.570 -0.024 0.000 2.433 3 I HA 0.498 4.682 4.170 0.023 0.000 0.292 3 I C -1.227 174.760 176.117 -0.216 0.000 1.001 3 I CA -0.451 60.697 61.300 -0.252 0.000 1.119 3 I CB 1.264 38.837 38.000 -0.711 0.000 1.289 3 I HN 0.758 nan 8.210 nan 0.000 0.438 4 A N 7.404 130.127 122.820 -0.161 0.000 2.374 4 A HA 0.858 5.192 4.320 0.023 0.000 0.317 4 A C -1.327 176.236 177.584 -0.036 0.000 1.094 4 A CA -0.498 51.489 52.037 -0.083 0.000 0.765 4 A CB 1.305 20.289 19.000 -0.026 0.000 1.268 4 A HN 0.580 nan 8.150 nan 0.000 0.438 5 I N 2.975 123.544 120.570 -0.000 0.000 2.439 5 I HA 0.431 4.615 4.170 0.023 0.000 0.283 5 I C -2.340 173.804 176.117 0.045 0.000 1.023 5 I CA -1.491 59.847 61.300 0.065 0.000 1.100 5 I CB 2.248 40.304 38.000 0.094 0.000 1.238 5 I HN 0.460 nan 8.210 nan 0.000 0.445 6 P HA 0.278 nan 4.420 nan 0.000 0.284 6 P C -0.983 176.329 177.300 0.021 0.000 1.287 6 P CA -0.916 62.202 63.100 0.029 0.000 0.824 6 P CB 1.401 33.119 31.700 0.030 0.000 1.180 7 K N 0.864 121.269 120.400 0.009 0.000 2.298 7 K HA 0.090 4.424 4.320 0.023 0.000 0.280 7 K C 0.157 176.751 176.600 -0.009 0.000 1.032 7 K CA -0.247 56.039 56.287 -0.002 0.000 0.958 7 K CB 0.306 32.803 32.500 -0.004 0.000 0.978 7 K HN 0.311 nan 8.250 nan 0.000 0.472 8 E N 3.528 123.713 120.200 -0.025 0.000 2.324 8 E HA 0.004 4.368 4.350 0.023 0.000 0.271 8 E C 0.475 177.057 176.600 -0.030 0.000 1.028 8 E CA 0.106 56.483 56.400 -0.037 0.000 0.890 8 E CB 0.977 30.636 29.700 -0.068 0.000 1.004 8 E HN 0.494 nan 8.360 nan 0.000 0.431 9 R N 2.121 122.606 120.500 -0.025 0.000 2.307 9 R HA 0.135 4.489 4.340 0.023 0.000 0.200 9 R C 0.523 176.808 176.300 -0.024 0.000 0.893 9 R CA -0.048 56.041 56.100 -0.020 0.000 1.042 9 R CB 0.384 30.677 30.300 -0.011 0.000 1.059 9 R HN 0.335 nan 8.270 nan 0.000 0.530 10 R N 1.854 122.335 120.500 -0.031 0.000 2.694 10 R HA 0.104 4.458 4.340 0.023 0.000 0.268 10 R C -2.173 174.106 176.300 -0.035 0.000 1.061 10 R CA -1.482 54.598 56.100 -0.033 0.000 1.133 10 R CB -0.269 30.006 30.300 -0.041 0.000 1.020 10 R HN -0.142 nan 8.270 nan 0.000 0.475 11 P HA -0.069 nan 4.420 nan 0.000 0.258 11 P C 0.466 177.746 177.300 -0.033 0.000 1.172 11 P CA 1.075 64.159 63.100 -0.027 0.000 0.762 11 P CB 0.344 32.031 31.700 -0.022 0.000 0.764 12 G N 2.143 110.924 108.800 -0.033 0.000 2.184 12 G HA2 -0.293 3.681 3.960 0.023 0.000 0.264 12 G HA3 -0.293 3.681 3.960 0.023 0.000 0.264 12 G C 0.240 175.110 174.900 -0.051 0.000 0.975 12 G CA 0.068 45.145 45.100 -0.038 0.000 0.642 12 G HN 0.611 nan 8.290 nan 0.000 0.536 13 E N 1.185 121.351 120.200 -0.057 0.000 2.129 13 E HA 0.464 4.828 4.350 0.023 0.000 0.283 13 E C 0.651 177.209 176.600 -0.070 0.000 1.080 13 E CA -0.276 56.079 56.400 -0.075 0.000 0.867 13 E CB 0.373 30.020 29.700 -0.088 0.000 1.056 13 E HN 0.205 nan 8.360 nan 0.000 0.404 14 D N 3.822 124.179 120.400 -0.072 0.000 2.379 14 D HA 0.074 4.727 4.640 0.023 0.000 0.208 14 D C 0.182 176.440 176.300 -0.070 0.000 1.065 14 D CA 0.073 54.036 54.000 -0.062 0.000 0.848 14 D CB 0.336 41.104 40.800 -0.053 0.000 0.949 14 D HN 0.330 nan 8.370 nan 0.000 0.509 15 R N 0.145 120.585 120.500 -0.100 0.000 2.652 15 R HA 0.485 4.839 4.340 0.023 0.000 0.271 15 R C -0.307 175.921 176.300 -0.118 0.000 1.129 15 R CA -0.319 55.708 56.100 -0.122 0.000 1.200 15 R CB 1.259 31.438 30.300 -0.202 0.000 1.146 15 R HN -0.169 nan 8.270 nan 0.000 0.581 16 V N -0.242 119.606 119.914 -0.110 0.000 2.891 16 V HA 0.387 4.521 4.120 0.023 0.000 0.304 16 V C -0.924 175.155 176.094 -0.026 0.000 1.171 16 V CA -0.486 61.777 62.300 -0.061 0.000 0.943 16 V CB 2.024 33.840 31.823 -0.010 0.000 1.037 16 V HN 0.878 nan 8.190 nan 0.000 0.427 17 A N 6.220 129.056 122.820 0.027 0.000 2.810 17 A HA 0.616 4.950 4.320 0.023 0.000 0.247 17 A C -0.149 177.627 177.584 0.320 0.000 1.576 17 A CA 0.463 52.617 52.037 0.195 0.000 1.294 17 A CB -0.987 18.174 19.000 0.268 0.000 0.976 17 A HN 1.123 nan 8.150 nan 0.000 0.631 18 I N -1.257 119.445 120.570 0.220 0.000 3.021 18 I HA 0.551 4.735 4.170 0.023 0.000 0.305 18 I C -0.804 175.397 176.117 0.140 0.000 1.434 18 I CA 0.267 61.703 61.300 0.227 0.000 0.969 18 I CB 2.168 40.271 38.000 0.171 0.000 1.328 18 I HN 0.247 nan 8.210 nan 0.000 0.486 19 S N 3.607 119.382 115.700 0.126 0.000 2.547 19 S HA 0.639 5.122 4.470 0.023 0.000 0.270 19 S C -2.785 171.855 174.600 0.068 0.000 1.150 19 S CA -0.948 57.302 58.200 0.083 0.000 0.850 19 S CB 1.877 65.126 63.200 0.080 0.000 1.118 19 S HN 0.385 nan 8.310 nan 0.000 0.461 20 P HA -0.115 nan 4.420 nan 0.000 0.216 20 P C 1.425 178.749 177.300 0.040 0.000 1.150 20 P CA 1.454 64.576 63.100 0.036 0.000 0.837 20 P CB 0.117 31.833 31.700 0.026 0.000 0.786 21 E N -0.221 120.006 120.200 0.044 0.000 2.051 21 E HA -0.155 4.209 4.350 0.023 0.000 0.192 21 E C 1.700 178.335 176.600 0.059 0.000 0.991 21 E CA 1.342 57.769 56.400 0.045 0.000 0.799 21 E CB -0.429 29.297 29.700 0.042 0.000 0.748 21 E HN -0.032 nan 8.360 nan 0.000 0.449 22 V N 0.687 120.650 119.914 0.082 0.000 2.667 22 V HA -0.174 3.960 4.120 0.023 0.000 0.252 22 V C 2.348 178.489 176.094 0.078 0.000 1.065 22 V CA 1.088 63.457 62.300 0.115 0.000 1.083 22 V CB 0.161 32.104 31.823 0.200 0.000 0.692 22 V HN 0.224 nan 8.190 nan 0.000 0.468 23 V N -0.318 119.627 119.914 0.051 0.000 2.515 23 V HA -0.242 3.892 4.120 0.023 0.000 0.250 23 V C 2.405 178.512 176.094 0.020 0.000 1.058 23 V CA 1.873 64.180 62.300 0.012 0.000 1.064 23 V CB -0.592 31.238 31.823 0.011 0.000 0.675 23 V HN 0.472 nan 8.190 nan 0.000 0.461 24 K N 0.120 120.541 120.400 0.034 0.000 2.025 24 K HA -0.107 4.227 4.320 0.023 0.000 0.207 24 K C 2.274 178.902 176.600 0.046 0.000 1.049 24 K CA 1.070 57.378 56.287 0.035 0.000 0.933 24 K CB -0.125 32.395 32.500 0.033 0.000 0.714 24 K HN 0.219 nan 8.250 nan 0.000 0.438 25 K N 0.656 121.090 120.400 0.057 0.000 2.026 25 K HA -0.117 4.217 4.320 0.023 0.000 0.208 25 K C 2.159 178.815 176.600 0.093 0.000 1.048 25 K CA 1.325 57.654 56.287 0.071 0.000 0.929 25 K CB -0.599 31.952 32.500 0.085 0.000 0.713 25 K HN 0.177 nan 8.250 nan 0.000 0.439 26 L N 0.759 122.026 121.223 0.075 0.000 1.989 26 L HA -0.206 4.148 4.340 0.023 0.000 0.211 26 L C 2.528 179.519 176.870 0.202 0.000 1.071 26 L CA 1.049 55.946 54.840 0.096 0.000 0.749 26 L CB -0.759 41.212 42.059 -0.147 0.000 0.890 26 L HN -0.106 nan 8.230 nan 0.000 0.431 27 V N 0.305 120.282 119.914 0.105 0.000 2.332 27 V HA -0.265 3.869 4.120 0.023 0.000 0.248 27 V C 2.581 178.717 176.094 0.070 0.000 1.055 27 V CA 2.110 64.463 62.300 0.088 0.000 1.038 27 V CB -1.306 30.544 31.823 0.045 0.000 0.651 27 V HN 0.618 nan 8.190 nan 0.000 0.450 28 G N -0.660 108.179 108.800 0.064 0.000 2.448 28 G HA2 -0.170 3.804 3.960 0.023 0.000 0.219 28 G HA3 -0.170 3.804 3.960 0.023 0.000 0.219 28 G C 1.458 176.381 174.900 0.039 0.000 1.127 28 G CA 0.478 45.604 45.100 0.042 0.000 0.766 28 G HN 0.506 nan 8.290 nan 0.000 0.552 29 L N 0.081 121.357 121.223 0.088 0.000 2.552 29 L HA 0.222 4.575 4.340 0.023 0.000 0.227 29 L C 1.994 178.814 176.870 -0.083 0.000 1.146 29 L CA 0.581 55.460 54.840 0.065 0.000 0.858 29 L CB 0.061 42.256 42.059 0.227 0.000 0.969 29 L HN 0.402 nan 8.230 nan 0.000 0.451 30 G N -0.967 107.790 108.800 -0.071 0.000 2.148 30 G HA2 -0.244 3.730 3.960 0.023 0.000 0.203 30 G HA3 -0.244 3.730 3.960 0.023 0.000 0.203 30 G C 0.041 174.793 174.900 -0.246 0.000 0.993 30 G CA -0.664 44.330 45.100 -0.176 0.000 0.661 30 G HN 0.133 nan 8.290 nan 0.000 0.518 31 F N 0.813 120.732 119.950 -0.051 0.000 2.371 31 F HA 0.581 5.122 4.527 0.023 0.000 0.329 31 F C 0.860 176.620 175.800 -0.066 0.000 1.107 31 F CA -0.299 57.658 58.000 -0.071 0.000 1.137 31 F CB 1.224 40.156 39.000 -0.114 0.000 1.214 31 F HN 0.108 nan 8.300 nan 0.000 0.536 32 E N 1.995 122.298 120.200 0.171 0.000 2.102 32 E HA 0.449 4.813 4.350 0.023 0.000 0.263 32 E C -1.744 174.883 176.600 0.046 0.000 0.894 32 E CA -0.503 55.939 56.400 0.071 0.000 0.746 32 E CB 0.973 30.697 29.700 0.040 0.000 1.129 32 E HN 0.394 nan 8.360 nan 0.000 0.416 33 V N 6.484 126.400 119.914 0.003 0.000 2.439 33 V HA 0.375 4.509 4.120 0.023 0.000 0.282 33 V C 0.171 176.239 176.094 -0.044 0.000 1.039 33 V CA -0.477 61.785 62.300 -0.064 0.000 0.913 33 V CB 0.994 32.757 31.823 -0.100 0.000 0.983 33 V HN 0.660 nan 8.190 nan 0.000 0.460 34 I N 5.004 125.541 120.570 -0.054 0.000 2.436 34 I HA 0.563 4.747 4.170 0.023 0.000 0.289 34 I C -0.754 175.346 176.117 -0.028 0.000 1.010 34 I CA -0.779 60.503 61.300 -0.029 0.000 1.098 34 I CB 2.071 40.060 38.000 -0.019 0.000 1.266 34 I HN 0.260 nan 8.210 nan 0.000 0.434 35 V N 4.976 124.882 119.914 -0.013 0.000 2.604 35 V HA 0.273 4.407 4.120 0.023 0.000 0.305 35 V C 0.094 176.189 176.094 0.003 0.000 1.043 35 V CA -0.756 61.543 62.300 -0.002 0.000 0.888 35 V CB 1.981 33.807 31.823 0.005 0.000 0.995 35 V HN 0.775 nan 8.190 nan 0.000 0.429 36 E N 3.274 123.478 120.200 0.007 0.000 2.392 36 E HA 0.082 4.446 4.350 0.023 0.000 0.264 36 E C 0.157 176.759 176.600 0.005 0.000 1.024 36 E CA -0.367 56.036 56.400 0.006 0.000 0.903 36 E CB 0.725 30.430 29.700 0.008 0.000 0.963 36 E HN 0.745 nan 8.360 nan 0.000 0.432 37 Q N 3.153 122.955 119.800 0.003 0.000 2.269 37 Q HA -0.011 4.343 4.340 0.023 0.000 0.300 37 Q C 0.535 176.536 176.000 0.001 0.000 1.070 37 Q CA 0.998 56.802 55.803 0.002 0.000 0.957 37 Q CB 0.062 28.801 28.738 0.001 0.000 1.131 37 Q HN 0.886 nan 8.270 nan 0.000 0.377 38 G N 2.723 111.523 108.800 0.001 0.000 2.153 38 G HA2 -0.343 3.631 3.960 0.023 0.000 0.252 38 G HA3 -0.343 3.631 3.960 0.023 0.000 0.252 38 G C 0.632 175.531 174.900 -0.002 0.000 0.994 38 G CA 0.449 45.548 45.100 -0.001 0.000 0.698 38 G HN 1.000 nan 8.290 nan 0.000 0.521 39 A N -0.374 122.447 122.820 0.001 0.000 2.014 39 A HA 0.448 4.782 4.320 0.023 0.000 0.218 39 A C 2.334 179.917 177.584 -0.002 0.000 1.163 39 A CA 2.124 54.162 52.037 0.001 0.000 0.652 39 A CB -0.157 18.848 19.000 0.009 0.000 0.808 39 A HN 1.603 nan 8.150 nan 0.000 0.449 40 G N -1.211 107.590 108.800 0.001 0.000 3.502 40 G HA2 0.332 4.306 3.960 0.023 0.000 0.267 40 G HA3 0.332 4.306 3.960 0.023 0.000 0.267 40 G C 0.944 175.841 174.900 -0.005 0.000 1.090 40 G CA 0.599 45.699 45.100 -0.000 0.000 0.795 40 G HN 0.163 nan 8.290 nan 0.000 0.535 41 V N 1.407 121.317 119.914 -0.007 0.000 2.295 41 V HA -0.093 4.041 4.120 0.023 0.000 0.246 41 V C 3.001 179.087 176.094 -0.014 0.000 1.049 41 V CA 2.375 64.670 62.300 -0.009 0.000 1.024 41 V CB -0.708 31.109 31.823 -0.009 0.000 0.648 41 V HN 0.393 nan 8.190 nan 0.000 0.447 42 G N -0.870 107.918 108.800 -0.019 0.000 2.509 42 G HA2 -0.017 3.957 3.960 0.023 0.000 0.218 42 G HA3 -0.017 3.957 3.960 0.023 0.000 0.218 42 G C 1.276 176.160 174.900 -0.026 0.000 1.124 42 G CA 0.833 45.917 45.100 -0.026 0.000 0.776 42 G HN 0.643 nan 8.290 nan 0.000 0.547 43 A N -0.702 122.105 122.820 -0.021 0.000 2.430 43 A HA 0.550 4.884 4.320 0.023 0.000 0.243 43 A C 1.418 178.997 177.584 -0.009 0.000 1.254 43 A CA 0.967 52.993 52.037 -0.017 0.000 0.914 43 A CB 0.128 19.119 19.000 -0.015 0.000 0.998 43 A HN 0.582 nan 8.150 nan 0.000 0.515 44 S N -1.161 114.534 115.700 -0.008 0.000 3.672 44 S HA -0.142 4.342 4.470 0.023 0.000 0.319 44 S C -0.096 174.504 174.600 0.000 0.000 1.151 44 S CA 1.039 59.236 58.200 -0.005 0.000 0.911 44 S CB -2.069 61.127 63.200 -0.005 0.000 0.939 44 S HN 0.597 nan 8.310 nan 0.000 0.524 45 I N 2.306 122.878 120.570 0.002 0.000 2.382 45 I HA 0.305 4.489 4.170 0.023 0.000 0.285 45 I C 0.826 176.946 176.117 0.006 0.000 1.007 45 I CA -0.454 60.850 61.300 0.007 0.000 1.142 45 I CB 1.666 39.674 38.000 0.014 0.000 1.289 45 I HN 0.256 nan 8.210 nan 0.000 0.453 46 T N -0.003 114.554 114.554 0.006 0.000 2.882 46 T HA 0.185 4.549 4.350 0.023 0.000 0.287 46 T C 0.776 175.480 174.700 0.006 0.000 1.014 46 T CA -0.706 61.396 62.100 0.005 0.000 1.049 46 T CB 1.487 70.357 68.868 0.004 0.000 1.001 46 T HN 0.436 nan 8.240 nan 0.000 0.525 47 D N 0.986 121.389 120.400 0.005 0.000 2.144 47 D HA -0.098 4.556 4.640 0.023 0.000 0.199 47 D C 1.480 177.783 176.300 0.005 0.000 0.984 47 D CA 1.121 55.124 54.000 0.005 0.000 0.834 47 D CB -0.281 40.521 40.800 0.003 0.000 0.955 47 D HN 0.613 nan 8.370 nan 0.000 0.465 48 D N 0.793 121.196 120.400 0.005 0.000 2.123 48 D HA -0.111 4.543 4.640 0.023 0.000 0.196 48 D C 2.055 178.359 176.300 0.006 0.000 0.992 48 D CA 1.466 55.469 54.000 0.005 0.000 0.833 48 D CB -0.364 40.439 40.800 0.004 0.000 0.954 48 D HN 0.174 nan 8.370 nan 0.000 0.455 49 A N 0.121 122.946 122.820 0.007 0.000 1.969 49 A HA -0.082 4.252 4.320 0.023 0.000 0.218 49 A C 2.279 179.870 177.584 0.012 0.000 1.169 49 A CA 0.850 52.893 52.037 0.010 0.000 0.635 49 A CB -0.570 18.437 19.000 0.010 0.000 0.810 49 A HN 0.229 nan 8.150 nan 0.000 0.445 50 L N -1.308 119.922 121.223 0.011 0.000 2.179 50 L HA -0.066 4.288 4.340 0.023 0.000 0.208 50 L C 2.624 179.499 176.870 0.008 0.000 1.096 50 L CA 1.377 56.224 54.840 0.012 0.000 0.779 50 L CB -0.689 41.377 42.059 0.012 0.000 0.922 50 L HN 0.270 nan 8.230 nan 0.000 0.443 51 T N 0.142 114.700 114.554 0.007 0.000 2.777 51 T HA -0.103 4.261 4.350 0.023 0.000 0.266 51 T C 1.999 176.703 174.700 0.006 0.000 1.040 51 T CA 1.296 63.399 62.100 0.005 0.000 1.141 51 T CB -0.129 68.742 68.868 0.004 0.000 0.868 51 T HN 0.405 nan 8.240 nan 0.000 0.444 52 A N 1.061 123.886 122.820 0.007 0.000 2.067 52 A HA 0.291 4.625 4.320 0.023 0.000 0.219 52 A C 2.422 180.012 177.584 0.010 0.000 1.158 52 A CA 1.461 53.502 52.037 0.008 0.000 0.661 52 A CB -0.651 18.354 19.000 0.008 0.000 0.801 52 A HN 0.489 nan 8.150 nan 0.000 0.452 53 A N -1.933 120.893 122.820 0.011 0.000 2.123 53 A HA 0.415 4.749 4.320 0.023 0.000 0.214 53 A C 1.669 179.261 177.584 0.013 0.000 1.152 53 A CA 1.306 53.352 52.037 0.014 0.000 0.728 53 A CB -0.501 18.510 19.000 0.017 0.000 0.814 53 A HN 1.771 nan 8.150 nan 0.000 0.464 54 G N -2.533 106.272 108.800 0.009 0.000 2.148 54 G HA2 0.266 4.240 3.960 0.023 0.000 0.157 54 G HA3 0.266 4.240 3.960 0.023 0.000 0.157 54 G C 0.149 175.052 174.900 0.005 0.000 1.012 54 G CA 0.056 45.162 45.100 0.009 0.000 0.677 54 G HN 1.397 nan 8.290 nan 0.000 0.506 55 A N -0.116 122.706 122.820 0.002 0.000 2.306 55 A HA 0.902 5.236 4.320 0.023 0.000 0.330 55 A C 0.401 177.984 177.584 -0.002 0.000 1.146 55 A CA 0.292 52.327 52.037 -0.004 0.000 0.827 55 A CB 1.064 20.060 19.000 -0.007 0.000 1.178 55 A HN 0.663 nan 8.150 nan 0.000 0.490 56 T N 2.307 116.858 114.554 -0.005 0.000 2.875 56 T HA 0.490 4.854 4.350 0.023 0.000 0.284 56 T C -0.134 174.565 174.700 -0.003 0.000 0.995 56 T CA -0.182 61.917 62.100 -0.002 0.000 1.060 56 T CB 0.633 69.500 68.868 -0.002 0.000 0.967 56 T HN 0.377 nan 8.240 nan 0.000 0.476 57 I N 2.476 123.046 120.570 -0.001 0.000 2.359 57 I HA 0.530 4.714 4.170 0.023 0.000 0.294 57 I C 0.321 176.438 176.117 0.000 0.000 0.987 57 I CA -0.964 60.336 61.300 0.000 0.000 1.225 57 I CB 1.000 39.000 38.000 0.001 0.000 1.366 57 I HN 0.700 nan 8.210 nan 0.000 0.466 58 A N 4.321 127.142 122.820 0.001 0.000 2.288 58 A HA 0.487 4.820 4.320 0.023 0.000 0.320 58 A C 1.082 178.667 177.584 0.002 0.000 1.217 58 A CA -0.182 51.856 52.037 0.002 0.000 0.840 58 A CB 0.884 19.885 19.000 0.002 0.000 1.179 58 A HN 0.842 nan 8.150 nan 0.000 0.504 59 S N 2.132 117.833 115.700 0.002 0.000 2.372 59 S HA -0.150 4.334 4.470 0.023 0.000 0.227 59 S C 1.060 175.662 174.600 0.002 0.000 1.044 59 S CA 1.936 60.137 58.200 0.002 0.000 1.050 59 S CB -1.013 62.188 63.200 0.002 0.000 0.901 59 S HN 1.520 nan 8.310 nan 0.000 0.447 60 T N -2.866 111.690 114.554 0.003 0.000 2.942 60 T HA 0.846 5.210 4.350 0.023 0.000 0.289 60 T C 0.988 175.691 174.700 0.005 0.000 1.044 60 T CA -0.472 61.630 62.100 0.004 0.000 1.023 60 T CB 1.661 70.531 68.868 0.004 0.000 1.123 60 T HN 0.265 nan 8.240 nan 0.000 0.512 61 A N 0.611 123.434 122.820 0.006 0.000 1.969 61 A HA 0.329 4.663 4.320 0.023 0.000 0.218 61 A C 2.478 180.069 177.584 0.011 0.000 1.169 61 A CA 1.476 53.519 52.037 0.009 0.000 0.635 61 A CB -1.382 17.624 19.000 0.010 0.000 0.810 61 A HN 1.203 nan 8.150 nan 0.000 0.445 62 A N -0.772 122.054 122.820 0.009 0.000 1.873 62 A HA -0.169 4.165 4.320 0.023 0.000 0.215 62 A C 2.099 179.688 177.584 0.009 0.000 1.186 62 A CA 1.840 53.883 52.037 0.010 0.000 0.616 62 A CB -0.517 18.488 19.000 0.008 0.000 0.823 62 A HN 0.486 nan 8.150 nan 0.000 0.442 63 Q N -0.493 119.311 119.800 0.007 0.000 2.124 63 Q HA -0.001 4.353 4.340 0.023 0.000 0.202 63 Q C 2.223 178.227 176.000 0.006 0.000 0.977 63 Q CA 1.740 57.546 55.803 0.006 0.000 0.850 63 Q CB -0.459 28.282 28.738 0.005 0.000 0.901 63 Q HN 0.672 nan 8.270 nan 0.000 0.429 64 A N -0.268 122.556 122.820 0.006 0.000 1.968 64 A HA -0.045 4.289 4.320 0.023 0.000 0.217 64 A C 1.586 179.174 177.584 0.007 0.000 1.169 64 A CA 0.891 52.931 52.037 0.005 0.000 0.638 64 A CB -0.234 18.769 19.000 0.005 0.000 0.812 64 A HN 0.350 nan 8.150 nan 0.000 0.446 65 L N 0.575 121.806 121.223 0.012 0.000 2.628 65 L HA 0.023 4.377 4.340 0.023 0.000 0.229 65 L C 2.430 179.310 176.870 0.017 0.000 1.137 65 L CA 0.628 55.478 54.840 0.017 0.000 0.909 65 L CB -0.181 41.893 42.059 0.024 0.000 1.137 65 L HN 0.541 nan 8.230 nan 0.000 0.470 66 S N 0.227 115.935 115.700 0.014 0.000 2.348 66 S HA -0.256 4.228 4.470 0.023 0.000 0.221 66 S C 1.682 176.291 174.600 0.015 0.000 1.033 66 S CA 1.110 59.318 58.200 0.013 0.000 1.010 66 S CB -0.187 63.020 63.200 0.010 0.000 0.891 66 S HN 0.536 nan 8.310 nan 0.000 0.442 67 Q N 0.828 120.636 119.800 0.014 0.000 2.247 67 Q HA 0.529 4.883 4.340 0.023 0.000 0.211 67 Q C 0.247 176.259 176.000 0.021 0.000 0.861 67 Q CA 0.054 55.867 55.803 0.016 0.000 0.949 67 Q CB 0.637 29.382 28.738 0.012 0.000 1.115 67 Q HN 0.688 nan 8.270 nan 0.000 0.507 68 A N 1.266 124.098 122.820 0.020 0.000 2.545 68 A HA -0.050 4.284 4.320 0.023 0.000 0.253 68 A C 0.306 177.913 177.584 0.038 0.000 1.074 68 A CA 0.155 52.206 52.037 0.022 0.000 0.760 68 A CB 0.180 19.187 19.000 0.012 0.000 1.005 68 A HN 0.200 nan 8.150 nan 0.000 0.506 69 D N 1.206 121.637 120.400 0.053 0.000 2.271 69 D HA 0.075 4.729 4.640 0.023 0.000 0.206 69 D C 0.067 176.421 176.300 0.090 0.000 0.967 69 D CA 1.178 55.222 54.000 0.074 0.000 0.867 69 D CB 0.313 41.168 40.800 0.092 0.000 0.960 69 D HN 0.287 nan 8.370 nan 0.000 0.509 70 V N 1.302 121.252 119.914 0.061 0.000 2.709 70 V HA 0.334 4.467 4.120 0.023 0.000 0.308 70 V C -0.259 175.832 176.094 -0.004 0.000 1.062 70 V CA -0.825 61.504 62.300 0.048 0.000 0.901 70 V CB 2.877 34.687 31.823 -0.022 0.000 1.003 70 V HN -0.268 nan 8.190 nan 0.000 0.425 71 V N 2.912 122.892 119.914 0.109 0.000 2.540 71 V HA 0.537 4.670 4.120 0.023 0.000 0.302 71 V C -1.315 174.992 176.094 0.355 0.000 1.035 71 V CA -0.584 61.799 62.300 0.138 0.000 0.873 71 V CB 2.139 34.037 31.823 0.125 0.000 0.992 71 V HN 0.837 nan 8.190 nan 0.000 0.428 72 W N 4.075 125.401 121.300 0.042 0.000 2.417 72 W HA 0.708 5.382 4.660 0.023 0.000 0.315 72 W C 0.050 176.616 176.519 0.078 0.000 1.045 72 W CA -1.256 56.133 57.345 0.073 0.000 1.221 72 W CB 1.410 30.903 29.460 0.056 0.000 1.309 72 W HN 0.398 nan 8.180 nan 0.000 0.453 73 K N 1.411 121.977 120.400 0.278 0.000 2.444 73 K HA 0.523 4.857 4.320 0.023 0.000 0.252 73 K C 0.232 176.891 176.600 0.098 0.000 0.993 73 K CA -0.804 55.573 56.287 0.150 0.000 0.847 73 K CB 2.962 35.527 32.500 0.108 0.000 1.340 73 K HN 0.055 nan 8.250 nan 0.000 0.446 74 V N 0.467 120.321 119.914 -0.100 0.000 2.341 74 V HA -0.041 4.093 4.120 0.023 0.000 0.240 74 V C 0.632 176.647 176.094 -0.132 0.000 1.035 74 V CA 1.124 63.178 62.300 -0.409 0.000 1.033 74 V CB -0.021 31.466 31.823 -0.559 0.000 0.678 74 V HN 0.602 nan 8.190 nan 0.000 0.464 75 Q N 0.188 119.932 119.800 -0.093 0.000 2.204 75 Q HA 0.401 4.755 4.340 0.023 0.000 0.254 75 Q C -0.171 175.841 176.000 0.021 0.000 0.981 75 Q CA -0.820 54.958 55.803 -0.042 0.000 0.897 75 Q CB 1.340 30.023 28.738 -0.092 0.000 1.273 75 Q HN 0.508 nan 8.270 nan 0.000 0.464 76 R N 1.258 121.781 120.500 0.039 0.000 2.585 76 R HA 0.164 4.518 4.340 0.023 0.000 0.275 76 R C -2.349 173.970 176.300 0.030 0.000 1.018 76 R CA -1.168 54.963 56.100 0.051 0.000 1.072 76 R CB -0.485 29.847 30.300 0.054 0.000 0.953 76 R HN 0.245 nan 8.270 nan 0.000 0.419 77 P HA -0.050 nan 4.420 nan 0.000 0.269 77 P C -0.396 176.915 177.300 0.019 0.000 1.215 77 P CA 0.182 63.299 63.100 0.028 0.000 0.780 77 P CB 0.671 32.393 31.700 0.037 0.000 0.898 78 M N 1.411 121.018 119.600 0.012 0.000 2.250 78 M HA 0.224 4.718 4.480 0.023 0.000 0.344 78 M C 1.247 177.553 176.300 0.010 0.000 1.150 78 M CA -0.112 55.193 55.300 0.008 0.000 1.147 78 M CB 0.627 33.229 32.600 0.003 0.000 1.498 78 M HN 0.379 nan 8.290 nan 0.000 0.461 79 T N -0.897 113.662 114.554 0.008 0.000 2.862 79 T HA 0.522 4.886 4.350 0.023 0.000 0.276 79 T C 1.118 175.822 174.700 0.006 0.000 0.974 79 T CA -0.456 61.649 62.100 0.008 0.000 0.966 79 T CB 1.207 70.079 68.868 0.008 0.000 1.072 79 T HN 0.688 nan 8.240 nan 0.000 0.538 80 A N -0.114 122.710 122.820 0.006 0.000 1.978 80 A HA -0.057 4.277 4.320 0.023 0.000 0.220 80 A C 2.206 179.792 177.584 0.003 0.000 1.170 80 A CA 1.801 53.841 52.037 0.005 0.000 0.636 80 A CB -1.130 17.873 19.000 0.005 0.000 0.810 80 A HN 0.961 nan 8.150 nan 0.000 0.448 81 E N 0.149 120.351 120.200 0.003 0.000 2.150 81 E HA -0.126 4.238 4.350 0.023 0.000 0.193 81 E C 1.347 177.947 176.600 0.001 0.000 0.985 81 E CA 1.166 57.567 56.400 0.002 0.000 0.814 81 E CB -0.070 29.631 29.700 0.002 0.000 0.752 81 E HN 0.755 nan 8.360 nan 0.000 0.466 82 E N -1.097 119.104 120.200 0.001 0.000 2.403 82 E HA 0.155 4.519 4.350 0.023 0.000 0.187 82 E C 0.931 177.530 176.600 -0.001 0.000 1.073 82 E CA 0.214 56.614 56.400 -0.000 0.000 0.888 82 E CB 0.586 30.285 29.700 -0.000 0.000 1.035 82 E HN 0.359 nan 8.360 nan 0.000 0.471 83 G N 1.284 110.084 108.800 0.000 0.000 4.686 83 G HA2 -0.263 3.711 3.960 0.023 0.000 0.235 83 G HA3 -0.263 3.711 3.960 0.023 0.000 0.235 83 G C 0.479 175.380 174.900 0.001 0.000 1.589 83 G CA -0.054 45.046 45.100 0.000 0.000 1.172 83 G HN 0.266 nan 8.290 nan 0.000 0.660 84 T N 2.511 117.066 114.554 0.001 0.000 2.727 84 T HA 0.475 4.839 4.350 0.023 0.000 0.298 84 T C -0.538 174.165 174.700 0.005 0.000 0.942 84 T CA 0.270 62.372 62.100 0.003 0.000 0.997 84 T CB 1.454 70.323 68.868 0.002 0.000 0.917 84 T HN 0.423 nan 8.240 nan 0.000 0.487 85 D N 3.206 123.610 120.400 0.006 0.000 2.455 85 D HA 0.055 4.709 4.640 0.023 0.000 0.234 85 D C 1.117 177.423 176.300 0.011 0.000 1.224 85 D CA -0.089 53.916 54.000 0.008 0.000 0.999 85 D CB 0.426 41.231 40.800 0.008 0.000 1.072 85 D HN 0.546 nan 8.370 nan 0.000 0.514 86 E N 1.463 121.671 120.200 0.013 0.000 2.158 86 E HA -0.084 4.280 4.350 0.023 0.000 0.191 86 E C 2.016 178.629 176.600 0.022 0.000 0.982 86 E CA 0.437 56.848 56.400 0.017 0.000 0.823 86 E CB 0.392 30.103 29.700 0.019 0.000 0.766 86 E HN 0.327 nan 8.360 nan 0.000 0.468 87 V N 1.765 121.692 119.914 0.021 0.000 2.332 87 V HA -0.311 3.823 4.120 0.023 0.000 0.248 87 V C 2.402 178.508 176.094 0.021 0.000 1.055 87 V CA 1.948 64.262 62.300 0.023 0.000 1.038 87 V CB -0.770 31.065 31.823 0.019 0.000 0.651 87 V HN 0.317 nan 8.190 nan 0.000 0.450 88 A N -0.429 122.401 122.820 0.017 0.000 2.019 88 A HA -0.120 4.214 4.320 0.023 0.000 0.219 88 A C 2.079 179.673 177.584 0.017 0.000 1.164 88 A CA 1.375 53.421 52.037 0.015 0.000 0.644 88 A CB -0.383 18.624 19.000 0.012 0.000 0.805 88 A HN 0.422 nan 8.150 nan 0.000 0.449 89 L N -0.312 120.922 121.223 0.018 0.000 2.313 89 L HA 0.135 4.489 4.340 0.023 0.000 0.214 89 L C 0.879 177.763 176.870 0.024 0.000 1.119 89 L CA 0.765 55.617 54.840 0.019 0.000 0.809 89 L CB -1.061 41.010 42.059 0.019 0.000 0.933 89 L HN 0.334 nan 8.230 nan 0.000 0.449 90 I N 1.003 121.590 120.570 0.028 0.000 2.471 90 I HA -0.023 4.161 4.170 0.023 0.000 0.286 90 I C 1.001 177.137 176.117 0.031 0.000 1.079 90 I CA 0.024 61.345 61.300 0.035 0.000 1.398 90 I CB 0.406 38.431 38.000 0.043 0.000 1.403 90 I HN 0.044 nan 8.210 nan 0.000 0.530 91 K N 7.642 128.062 120.400 0.033 0.000 2.451 91 K HA 0.030 4.364 4.320 0.023 0.000 0.280 91 K C 0.234 176.853 176.600 0.031 0.000 1.020 91 K CA -0.349 55.956 56.287 0.029 0.000 1.008 91 K CB 0.545 33.062 32.500 0.030 0.000 0.917 91 K HN 0.640 nan 8.250 nan 0.000 0.478 92 E N 3.379 123.594 120.200 0.025 0.000 2.415 92 E HA 0.082 4.446 4.350 0.023 0.000 0.263 92 E C 0.559 177.175 176.600 0.026 0.000 0.995 92 E CA 0.262 56.675 56.400 0.023 0.000 0.915 92 E CB 0.505 30.215 29.700 0.017 0.000 0.951 92 E HN 0.882 nan 8.360 nan 0.000 0.449 93 G N 1.960 110.778 108.800 0.029 0.000 2.213 93 G HA2 -0.292 3.682 3.960 0.023 0.000 0.236 93 G HA3 -0.292 3.682 3.960 0.023 0.000 0.236 93 G C 0.448 175.378 174.900 0.049 0.000 0.991 93 G CA -0.043 45.077 45.100 0.033 0.000 0.629 93 G HN 1.007 nan 8.290 nan 0.000 0.517 94 A N -0.345 122.508 122.820 0.055 0.000 2.366 94 A HA 0.672 5.006 4.320 0.023 0.000 0.250 94 A C 0.555 178.201 177.584 0.102 0.000 1.099 94 A CA 0.692 52.775 52.037 0.076 0.000 0.794 94 A CB 0.704 19.746 19.000 0.069 0.000 1.056 94 A HN 1.226 nan 8.150 nan 0.000 0.499 95 V N 0.942 120.941 119.914 0.142 0.000 2.435 95 V HA 0.479 4.613 4.120 0.023 0.000 0.290 95 V C -0.377 175.856 176.094 0.231 0.000 1.030 95 V CA -0.425 62.004 62.300 0.215 0.000 0.881 95 V CB 1.023 33.011 31.823 0.275 0.000 0.983 95 V HN 0.762 nan 8.190 nan 0.000 0.445 96 L N 5.896 127.267 121.223 0.247 0.000 2.341 96 L HA 0.757 5.111 4.340 0.023 0.000 0.278 96 L C -0.567 176.485 176.870 0.303 0.000 1.005 96 L CA -0.182 54.802 54.840 0.240 0.000 0.818 96 L CB 1.671 43.822 42.059 0.154 0.000 1.259 96 L HN 0.680 nan 8.230 nan 0.000 0.418 97 M N 6.343 126.124 119.600 0.303 0.000 2.197 97 M HA 0.640 5.134 4.480 0.023 0.000 0.301 97 M C -0.995 175.376 176.300 0.120 0.000 0.987 97 M CA -0.474 54.948 55.300 0.203 0.000 0.921 97 M CB 1.686 34.378 32.600 0.155 0.000 1.569 97 M HN 0.922 nan 8.290 nan 0.000 0.431 98 C N -0.624 118.729 119.300 0.089 0.000 3.209 98 C HA 0.418 4.892 4.460 0.023 0.000 0.353 98 C C -0.986 174.104 174.990 0.168 0.000 1.436 98 C CA -1.046 58.075 59.018 0.172 0.000 1.186 98 C CB 1.582 29.432 27.740 0.183 0.000 1.550 98 C HN 0.916 nan 8.230 nan 0.000 0.435 99 H N 1.491 120.665 119.070 0.173 0.000 2.911 99 H HA 0.437 5.007 4.556 0.023 0.000 0.273 99 H C 0.263 175.627 175.328 0.061 0.000 1.157 99 H CA -0.035 56.080 56.048 0.112 0.000 1.402 99 H CB 1.179 31.041 29.762 0.166 0.000 1.463 99 H HN 0.699 nan 8.280 nan 0.000 0.475 100 L N 4.272 125.619 121.223 0.207 0.000 2.509 100 L HA 0.171 4.525 4.340 0.023 0.000 0.222 100 L C 1.788 178.758 176.870 0.166 0.000 1.123 100 L CA 1.259 56.191 54.840 0.153 0.000 0.856 100 L CB -0.175 41.928 42.059 0.072 0.000 0.985 100 L HN 0.983 nan 8.230 nan 0.000 0.456 101 G N -0.942 108.011 108.800 0.255 0.000 2.296 101 G HA2 -0.397 3.577 3.960 0.023 0.000 0.282 101 G HA3 -0.397 3.577 3.960 0.023 0.000 0.282 101 G C 1.328 176.278 174.900 0.083 0.000 1.014 101 G CA 0.897 46.107 45.100 0.183 0.000 0.812 101 G HN 0.711 nan 8.290 nan 0.000 0.508 102 A N -0.072 122.785 122.820 0.061 0.000 1.869 102 A HA -0.108 4.226 4.320 0.023 0.000 0.218 102 A C 2.506 180.106 177.584 0.027 0.000 1.203 102 A CA 1.977 54.038 52.037 0.041 0.000 0.638 102 A CB -0.476 18.549 19.000 0.042 0.000 0.831 102 A HN 1.011 nan 8.150 nan 0.000 0.450 103 L N -0.472 120.759 121.223 0.013 0.000 2.263 103 L HA -0.168 4.186 4.340 0.023 0.000 0.216 103 L C 2.131 178.999 176.870 -0.004 0.000 1.111 103 L CA 1.737 56.571 54.840 -0.010 0.000 0.773 103 L CB -0.788 41.250 42.059 -0.034 0.000 0.906 103 L HN 0.746 nan 8.230 nan 0.000 0.439 104 T N -5.991 108.569 114.554 0.010 0.000 3.170 104 T HA 0.192 4.556 4.350 0.023 0.000 0.288 104 T C 0.279 174.986 174.700 0.013 0.000 0.992 104 T CA -0.438 61.667 62.100 0.008 0.000 0.909 104 T CB -0.084 68.790 68.868 0.009 0.000 1.133 104 T HN 0.112 nan 8.240 nan 0.000 0.530 105 N N 1.131 119.842 118.700 0.018 0.000 2.752 105 N HA 0.386 5.140 4.740 0.023 0.000 0.260 105 N C 0.733 176.254 175.510 0.017 0.000 1.562 105 N CA -0.542 52.519 53.050 0.018 0.000 0.788 105 N CB 1.397 39.899 38.487 0.025 0.000 1.192 105 N HN -0.038 nan 8.380 nan 0.000 0.503 106 R N 1.798 122.306 120.500 0.012 0.000 2.092 106 R HA 0.096 4.450 4.340 0.023 0.000 0.231 106 R C -1.044 175.262 176.300 0.011 0.000 1.119 106 R CA 1.357 57.464 56.100 0.012 0.000 0.970 106 R CB -1.063 29.242 30.300 0.008 0.000 0.864 106 R HN 0.283 nan 8.270 nan 0.000 0.440 107 P HA -0.167 nan 4.420 nan 0.000 0.216 107 P C 1.416 178.723 177.300 0.010 0.000 1.153 107 P CA 1.189 64.294 63.100 0.008 0.000 0.858 107 P CB -0.117 31.587 31.700 0.007 0.000 0.789 108 V N -0.640 119.282 119.914 0.013 0.000 2.515 108 V HA -0.169 3.965 4.120 0.023 0.000 0.250 108 V C 2.045 178.149 176.094 0.015 0.000 1.058 108 V CA 1.682 63.992 62.300 0.016 0.000 1.064 108 V CB -0.803 31.032 31.823 0.021 0.000 0.675 108 V HN -0.105 nan 8.190 nan 0.000 0.461 109 V N 1.593 121.515 119.914 0.014 0.000 2.270 109 V HA -0.224 3.910 4.120 0.023 0.000 0.245 109 V C 2.581 178.678 176.094 0.004 0.000 1.043 109 V CA 2.373 64.678 62.300 0.009 0.000 1.014 109 V CB -0.842 30.989 31.823 0.012 0.000 0.645 109 V HN 0.847 nan 8.190 nan 0.000 0.447 110 E N 1.246 121.450 120.200 0.005 0.000 2.268 110 E HA -0.136 4.228 4.350 0.023 0.000 0.195 110 E C 2.060 178.662 176.600 0.004 0.000 0.995 110 E CA 1.295 57.697 56.400 0.003 0.000 0.836 110 E CB -0.318 29.384 29.700 0.004 0.000 0.763 110 E HN 0.520 nan 8.360 nan 0.000 0.491 111 A N 1.840 124.664 122.820 0.006 0.000 1.929 111 A HA -0.022 4.311 4.320 0.023 0.000 0.216 111 A C 2.267 179.856 177.584 0.008 0.000 1.176 111 A CA 0.752 52.794 52.037 0.008 0.000 0.628 111 A CB -0.530 18.476 19.000 0.010 0.000 0.816 111 A HN 0.233 nan 8.150 nan 0.000 0.444 112 L N -0.672 120.556 121.223 0.008 0.000 2.141 112 L HA -0.125 4.229 4.340 0.023 0.000 0.209 112 L C 2.709 179.580 176.870 0.001 0.000 1.094 112 L CA 1.583 56.428 54.840 0.008 0.000 0.763 112 L CB -0.650 41.414 42.059 0.008 0.000 0.908 112 L HN 0.341 nan 8.230 nan 0.000 0.437 113 T N -0.514 114.038 114.554 -0.004 0.000 2.777 113 T HA -0.174 4.190 4.350 0.023 0.000 0.266 113 T C 1.794 176.492 174.700 -0.002 0.000 1.040 113 T CA 1.093 63.188 62.100 -0.008 0.000 1.141 113 T CB -0.106 68.757 68.868 -0.009 0.000 0.868 113 T HN 0.288 nan 8.240 nan 0.000 0.444 114 K N 0.800 121.201 120.400 0.001 0.000 2.360 114 K HA -0.016 4.318 4.320 0.023 0.000 0.201 114 K C 1.942 178.545 176.600 0.005 0.000 1.046 114 K CA 0.848 57.137 56.287 0.003 0.000 0.940 114 K CB -0.040 32.463 32.500 0.004 0.000 0.748 114 K HN 0.243 nan 8.250 nan 0.000 0.465 115 R N 0.567 121.071 120.500 0.006 0.000 2.468 115 R HA 0.122 4.476 4.340 0.023 0.000 0.280 115 R C -0.311 175.995 176.300 0.009 0.000 0.963 115 R CA -0.062 56.044 56.100 0.010 0.000 1.083 115 R CB 0.334 30.642 30.300 0.014 0.000 1.200 115 R HN 0.058 nan 8.270 nan 0.000 0.541 116 K N 0.815 121.217 120.400 0.004 0.000 3.016 116 K HA -0.193 4.141 4.320 0.023 0.000 0.262 116 K C -0.355 176.248 176.600 0.004 0.000 1.043 116 K CA 0.720 57.008 56.287 0.002 0.000 0.761 116 K CB -1.564 30.939 32.500 0.005 0.000 1.230 116 K HN 0.316 nan 8.250 nan 0.000 0.485 117 I N 1.239 121.813 120.570 0.006 0.000 2.474 117 I HA 0.023 4.207 4.170 0.023 0.000 0.287 117 I C 0.869 176.981 176.117 -0.008 0.000 1.048 117 I CA -0.095 61.214 61.300 0.014 0.000 1.383 117 I CB 1.279 39.295 38.000 0.025 0.000 1.412 117 I HN -0.025 nan 8.210 nan 0.000 0.531 118 T N 6.187 120.741 114.554 -0.001 0.000 2.728 118 T HA 0.528 4.892 4.350 0.023 0.000 0.296 118 T C -0.039 174.608 174.700 -0.089 0.000 0.940 118 T CA -0.485 61.572 62.100 -0.072 0.000 1.013 118 T CB 0.833 69.684 68.868 -0.029 0.000 0.912 118 T HN 0.673 nan 8.240 nan 0.000 0.484 119 A N 3.772 126.470 122.820 -0.204 0.000 2.331 119 A HA 0.725 5.059 4.320 0.023 0.000 0.320 119 A C -1.374 176.028 177.584 -0.304 0.000 1.138 119 A CA -0.759 51.200 52.037 -0.129 0.000 0.790 119 A CB 0.749 19.725 19.000 -0.039 0.000 1.206 119 A HN 0.802 nan 8.150 nan 0.000 0.470 120 Y N 1.276 121.591 120.300 0.025 0.000 2.334 120 Y HA 0.511 5.075 4.550 0.023 0.000 0.336 120 Y C 0.731 176.576 175.900 -0.092 0.000 0.960 120 Y CA -0.477 57.609 58.100 -0.024 0.000 1.164 120 Y CB 1.841 40.320 38.460 0.031 0.000 1.155 120 Y HN 0.773 nan 8.280 nan 0.000 0.478 121 A N 5.045 127.865 122.820 0.000 0.000 2.539 121 A HA 0.214 4.548 4.320 0.023 0.000 0.306 121 A C 1.155 178.647 177.584 -0.154 0.000 1.392 121 A CA -0.458 51.548 52.037 -0.052 0.000 1.060 121 A CB -0.038 18.943 19.000 -0.031 0.000 1.134 121 A HN 0.862 nan 8.150 nan 0.000 0.542 122 M N 1.586 121.053 119.600 -0.222 0.000 2.260 122 M HA -0.157 4.337 4.480 0.023 0.000 0.261 122 M C 2.114 178.210 176.300 -0.339 0.000 1.066 122 M CA 1.647 56.729 55.300 -0.364 0.000 1.082 122 M CB -0.862 31.495 32.600 -0.404 0.000 1.388 122 M HN 0.933 nan 8.290 nan 0.000 0.419 123 E N 0.404 120.371 120.200 -0.388 0.000 2.418 123 E HA -0.124 4.240 4.350 0.023 0.000 0.197 123 E C 1.676 178.136 176.600 -0.233 0.000 1.026 123 E CA 0.835 56.979 56.400 -0.427 0.000 0.862 123 E CB -0.650 28.560 29.700 -0.816 0.000 0.799 123 E HN 0.516 nan 8.360 nan 0.000 0.518 124 L N 0.314 121.434 121.223 -0.172 0.000 2.567 124 L HA 0.190 4.543 4.340 0.023 0.000 0.225 124 L C 1.135 177.968 176.870 -0.063 0.000 1.119 124 L CA -0.544 54.246 54.840 -0.083 0.000 0.871 124 L CB -0.306 41.745 42.059 -0.013 0.000 1.036 124 L HN 0.079 nan 8.230 nan 0.000 0.459 125 M N 2.269 121.797 119.600 -0.120 0.000 2.273 125 M HA -0.053 4.440 4.480 0.023 0.000 0.424 125 M C -2.090 174.197 176.300 -0.022 0.000 1.461 125 M CA -1.017 54.224 55.300 -0.098 0.000 0.819 125 M CB -0.432 32.077 32.600 -0.151 0.000 2.023 125 M HN -0.235 nan 8.290 nan 0.000 0.510 126 P HA -0.028 nan 4.420 nan 0.000 0.263 126 P C -0.994 176.328 177.300 0.038 0.000 1.175 126 P CA 0.311 63.438 63.100 0.045 0.000 0.761 126 P CB 0.334 32.069 31.700 0.059 0.000 0.794 127 R N 4.046 124.579 120.500 0.054 0.000 2.893 127 R HA 0.275 4.628 4.340 0.023 0.000 0.243 127 R C 0.036 176.350 176.300 0.025 0.000 1.481 127 R CA 0.101 56.228 56.100 0.047 0.000 1.250 127 R CB -1.271 29.076 30.300 0.077 0.000 1.213 127 R HN 0.458 nan 8.270 nan 0.000 0.609 128 I N -1.528 119.054 120.570 0.021 0.000 2.894 128 I HA 0.378 4.562 4.170 0.023 0.000 0.302 128 I C 1.090 177.214 176.117 0.011 0.000 1.188 128 I CA -0.936 60.372 61.300 0.014 0.000 1.014 128 I CB 2.330 40.342 38.000 0.020 0.000 1.242 128 I HN 0.256 nan 8.210 nan 0.000 0.430 129 S N 3.579 119.282 115.700 0.006 0.000 2.372 129 S HA -0.287 4.197 4.470 0.023 0.000 0.227 129 S C 1.693 176.297 174.600 0.006 0.000 1.044 129 S CA 1.747 59.949 58.200 0.004 0.000 1.050 129 S CB -0.676 62.524 63.200 0.000 0.000 0.901 129 S HN 0.937 nan 8.310 nan 0.000 0.447 130 R N 1.541 122.047 120.500 0.010 0.000 2.339 130 R HA 0.341 4.695 4.340 0.023 0.000 0.199 130 R C 1.710 178.023 176.300 0.020 0.000 1.018 130 R CA 0.798 56.905 56.100 0.012 0.000 1.036 130 R CB -0.382 29.925 30.300 0.012 0.000 0.899 130 R HN 0.500 nan 8.270 nan 0.000 0.473 131 A N 0.649 123.481 122.820 0.021 0.000 2.229 131 A HA 0.071 4.405 4.320 0.023 0.000 0.211 131 A C 1.731 179.319 177.584 0.005 0.000 1.193 131 A CA -0.199 51.854 52.037 0.027 0.000 0.879 131 A CB 0.147 19.166 19.000 0.032 0.000 0.911 131 A HN 0.340 nan 8.150 nan 0.000 0.492 132 Q N 0.745 120.546 119.800 0.001 0.000 2.268 132 Q HA -0.242 4.112 4.340 0.023 0.000 0.213 132 Q C 2.079 178.067 176.000 -0.018 0.000 0.995 132 Q CA 2.154 57.953 55.803 -0.008 0.000 0.901 132 Q CB -0.345 28.391 28.738 -0.003 0.000 0.921 132 Q HN 0.820 nan 8.270 nan 0.000 0.421 133 S N -1.026 114.667 115.700 -0.013 0.000 2.562 133 S HA 0.034 4.518 4.470 0.023 0.000 0.221 133 S C 1.408 175.986 174.600 -0.037 0.000 0.975 133 S CA 0.405 58.593 58.200 -0.020 0.000 0.918 133 S CB 0.122 63.317 63.200 -0.008 0.000 0.772 133 S HN 0.323 nan 8.310 nan 0.000 0.531 134 M N 0.781 120.359 119.600 -0.036 0.000 2.347 134 M HA 0.370 4.864 4.480 0.023 0.000 0.302 134 M C -0.428 175.779 176.300 -0.155 0.000 1.051 134 M CA -0.230 55.031 55.300 -0.065 0.000 0.988 134 M CB 0.228 32.864 32.600 0.059 0.000 1.475 134 M HN 0.014 nan 8.290 nan 0.000 0.530 135 D N 2.195 122.520 120.400 -0.125 0.000 2.411 135 D HA 0.208 4.862 4.640 0.023 0.000 0.225 135 D C 1.298 177.499 176.300 -0.164 0.000 1.156 135 D CA -0.182 53.735 54.000 -0.138 0.000 0.874 135 D CB 0.727 41.485 40.800 -0.071 0.000 1.034 135 D HN 0.409 nan 8.370 nan 0.000 0.502 136 I N 1.060 121.478 120.570 -0.252 0.000 2.394 136 I HA -0.171 4.013 4.170 0.023 0.000 0.251 136 I C 1.624 177.714 176.117 -0.044 0.000 1.136 136 I CA 0.626 61.778 61.300 -0.246 0.000 1.425 136 I CB -0.274 37.463 38.000 -0.437 0.000 1.079 136 I HN 0.343 nan 8.210 nan 0.000 0.425 137 L N 0.899 122.101 121.223 -0.035 0.000 2.012 137 L HA -0.185 4.169 4.340 0.023 0.000 0.210 137 L C 2.864 179.755 176.870 0.034 0.000 1.073 137 L CA 1.666 56.524 54.840 0.030 0.000 0.748 137 L CB -0.687 41.377 42.059 0.008 0.000 0.891 137 L HN 0.289 nan 8.230 nan 0.000 0.431 138 S N -0.380 115.324 115.700 0.008 0.000 2.356 138 S HA -0.175 4.309 4.470 0.023 0.000 0.223 138 S C 2.204 176.817 174.600 0.022 0.000 1.032 138 S CA 1.574 59.784 58.200 0.016 0.000 1.005 138 S CB -0.194 63.007 63.200 0.002 0.000 0.867 138 S HN 0.636 nan 8.310 nan 0.000 0.449 139 S N 1.215 116.920 115.700 0.007 0.000 2.383 139 S HA -0.098 4.386 4.470 0.023 0.000 0.227 139 S C 1.807 176.439 174.600 0.053 0.000 1.026 139 S CA 0.716 58.926 58.200 0.018 0.000 0.981 139 S CB -0.396 62.800 63.200 -0.006 0.000 0.818 139 S HN 0.330 nan 8.310 nan 0.000 0.472 140 Q N 1.758 121.608 119.800 0.082 0.000 2.096 140 Q HA 0.023 4.377 4.340 0.023 0.000 0.197 140 Q C 2.756 178.806 176.000 0.084 0.000 0.964 140 Q CA 1.711 57.578 55.803 0.106 0.000 0.838 140 Q CB -0.953 27.880 28.738 0.159 0.000 0.906 140 Q HN 0.822 nan 8.270 nan 0.000 0.444 141 S N 0.988 116.733 115.700 0.076 0.000 2.402 141 S HA -0.130 4.354 4.470 0.023 0.000 0.229 141 S C 1.722 176.367 174.600 0.074 0.000 1.021 141 S CA 1.165 59.409 58.200 0.073 0.000 0.974 141 S CB -0.398 62.843 63.200 0.067 0.000 0.800 141 S HN 0.396 nan 8.310 nan 0.000 0.484 142 N N 1.558 120.298 118.700 0.066 0.000 2.104 142 N HA -0.077 4.677 4.740 0.023 0.000 0.190 142 N C 1.826 177.390 175.510 0.089 0.000 1.024 142 N CA 1.603 54.693 53.050 0.067 0.000 0.853 142 N CB -0.289 38.224 38.487 0.045 0.000 1.008 142 N HN 0.487 nan 8.380 nan 0.000 0.424 143 L N 0.587 121.858 121.223 0.081 0.000 2.156 143 L HA -0.028 4.326 4.340 0.023 0.000 0.208 143 L C 2.616 179.585 176.870 0.165 0.000 1.095 143 L CA 0.840 55.745 54.840 0.108 0.000 0.770 143 L CB -0.334 41.763 42.059 0.063 0.000 0.914 143 L HN 0.182 nan 8.230 nan 0.000 0.439 144 A N 0.186 123.075 122.820 0.114 0.000 2.014 144 A HA -0.046 4.288 4.320 0.023 0.000 0.218 144 A C 2.372 180.012 177.584 0.093 0.000 1.163 144 A CA 1.434 53.528 52.037 0.095 0.000 0.652 144 A CB -0.919 18.124 19.000 0.071 0.000 0.808 144 A HN 0.417 nan 8.150 nan 0.000 0.449 145 G N -1.465 107.399 108.800 0.107 0.000 2.403 145 G HA2 -0.198 3.776 3.960 0.023 0.000 0.216 145 G HA3 -0.198 3.776 3.960 0.023 0.000 0.216 145 G C 1.509 176.467 174.900 0.097 0.000 1.154 145 G CA 1.151 46.307 45.100 0.094 0.000 0.784 145 G HN 0.646 nan 8.290 nan 0.000 0.538 146 Y N 1.520 121.832 120.300 0.021 0.000 2.163 146 Y HA -0.085 4.476 4.550 0.017 0.000 0.288 146 Y C 2.870 178.768 175.900 -0.002 0.000 1.136 146 Y CA 2.058 60.163 58.100 0.008 0.000 1.147 146 Y CB -0.195 38.266 38.460 0.002 0.000 0.987 146 Y HN 0.133 nan 8.280 nan 0.000 0.509 147 R N 1.223 121.693 120.500 -0.050 0.000 2.105 147 R HA -0.128 4.226 4.340 0.023 0.000 0.239 147 R C 2.325 178.529 176.300 -0.159 0.000 1.135 147 R CA 1.612 57.614 56.100 -0.163 0.000 0.967 147 R CB -1.120 29.198 30.300 0.030 0.000 0.861 147 R HN 0.497 nan 8.270 nan 0.000 0.442 148 A N -0.378 122.405 122.820 -0.061 0.000 1.986 148 A HA -0.130 4.203 4.320 0.023 0.000 0.220 148 A C 2.252 179.809 177.584 -0.045 0.000 1.171 148 A CA 1.872 53.899 52.037 -0.016 0.000 0.640 148 A CB -0.585 18.430 19.000 0.025 0.000 0.811 148 A HN 0.211 nan 8.150 nan 0.000 0.451 149 V N 0.165 120.002 119.914 -0.128 0.000 2.488 149 V HA -0.165 3.969 4.120 0.023 0.000 0.246 149 V C 2.374 178.299 176.094 -0.280 0.000 1.046 149 V CA 1.356 63.560 62.300 -0.161 0.000 1.053 149 V CB -0.549 31.156 31.823 -0.197 0.000 0.679 149 V HN 0.490 nan 8.190 nan 0.000 0.458 150 I N 0.337 120.679 120.570 -0.380 0.000 2.202 150 I HA -0.164 4.020 4.170 0.023 0.000 0.242 150 I C 2.285 178.338 176.117 -0.108 0.000 1.091 150 I CA 1.549 62.660 61.300 -0.315 0.000 1.368 150 I CB -1.264 36.502 38.000 -0.390 0.000 1.058 150 I HN 0.335 nan 8.210 nan 0.000 0.410 151 D N 0.871 121.229 120.400 -0.070 0.000 2.178 151 D HA -0.115 4.539 4.640 0.023 0.000 0.201 151 D C 2.231 178.624 176.300 0.154 0.000 0.980 151 D CA 1.454 55.486 54.000 0.055 0.000 0.842 151 D CB -0.271 40.578 40.800 0.082 0.000 0.948 151 D HN 0.385 nan 8.370 nan 0.000 0.472 152 G N 0.926 109.787 108.800 0.101 0.000 2.404 152 G HA2 -0.156 3.818 3.960 0.023 0.000 0.215 152 G HA3 -0.156 3.818 3.960 0.023 0.000 0.215 152 G C 1.740 176.817 174.900 0.295 0.000 1.174 152 G CA 1.101 46.305 45.100 0.173 0.000 0.780 152 G HN 0.377 nan 8.290 nan 0.000 0.537 153 A N -0.208 122.723 122.820 0.186 0.000 1.930 153 A HA -0.009 4.325 4.320 0.023 0.000 0.217 153 A C 2.190 179.937 177.584 0.272 0.000 1.175 153 A CA 1.624 53.806 52.037 0.242 0.000 0.627 153 A CB -0.629 18.175 19.000 -0.326 0.000 0.815 153 A HN 0.473 nan 8.150 nan 0.000 0.443 154 Y N 0.710 121.060 120.300 0.083 0.000 2.181 154 Y HA -0.158 4.405 4.550 0.021 0.000 0.288 154 Y C 2.142 178.114 175.900 0.120 0.000 1.146 154 Y CA 2.097 60.243 58.100 0.078 0.000 1.164 154 Y CB 0.114 38.598 38.460 0.040 0.000 0.982 154 Y HN 0.316 nan 8.280 nan 0.000 0.515 155 E N -0.503 119.851 120.200 0.257 0.000 2.371 155 E HA -0.075 4.289 4.350 0.023 0.000 0.194 155 E C -0.108 176.611 176.600 0.198 0.000 1.012 155 E CA 0.094 56.599 56.400 0.176 0.000 0.860 155 E CB -0.347 29.484 29.700 0.218 0.000 0.811 155 E HN 0.219 nan 8.360 nan 0.000 0.502 156 F N 1.411 121.402 119.950 0.068 0.000 2.443 156 F HA 0.264 4.803 4.527 0.020 0.000 0.353 156 F C 1.036 176.846 175.800 0.017 0.000 1.101 156 F CA -1.055 56.983 58.000 0.063 0.000 1.226 156 F CB 1.020 40.110 39.000 0.150 0.000 1.140 156 F HN -0.167 nan 8.300 nan 0.000 0.557 157 A N 6.716 129.363 122.820 -0.290 0.000 2.370 157 A HA 0.317 4.651 4.320 0.023 0.000 0.238 157 A C 0.769 178.048 177.584 -0.509 0.000 1.289 157 A CA -0.102 51.745 52.037 -0.316 0.000 0.885 157 A CB -0.296 18.587 19.000 -0.194 0.000 0.961 157 A HN 0.743 nan 8.150 nan 0.000 0.499 158 R N -1.580 118.330 120.500 -0.983 0.000 2.912 158 R HA 0.702 5.055 4.340 0.023 0.000 0.262 158 R C -0.358 175.733 176.300 -0.349 0.000 1.057 158 R CA -0.374 55.266 56.100 -0.766 0.000 0.981 158 R CB 1.741 31.410 30.300 -1.053 0.000 1.201 158 R HN 0.238 nan 8.270 nan 0.000 0.484 159 A N 0.755 123.524 122.820 -0.085 0.000 2.302 159 A HA 0.335 4.669 4.320 0.023 0.000 0.285 159 A C 0.154 177.910 177.584 0.286 0.000 1.105 159 A CA -0.315 51.801 52.037 0.132 0.000 0.816 159 A CB 0.179 19.227 19.000 0.080 0.000 1.067 159 A HN 0.787 nan 8.150 nan 0.000 0.489 160 F N 1.510 121.552 119.950 0.152 0.000 2.098 160 F HA 0.039 4.577 4.527 0.018 0.000 0.294 160 F C -0.915 174.945 175.800 0.100 0.000 1.107 160 F CA 1.023 59.117 58.000 0.156 0.000 1.234 160 F CB -0.235 38.832 39.000 0.112 0.000 1.002 160 F HN 0.363 nan 8.300 nan 0.000 0.472 161 P HA -0.012 nan 4.420 nan 0.000 0.274 161 P C -0.632 176.728 177.300 0.099 0.000 1.237 161 P CA -0.231 62.961 63.100 0.153 0.000 0.793 161 P CB 0.797 32.573 31.700 0.127 0.000 0.977 162 M N 2.792 122.434 119.600 0.070 0.000 2.238 162 M HA 0.171 4.665 4.480 0.023 0.000 0.350 162 M C -0.626 175.700 176.300 0.043 0.000 1.321 162 M CA 0.630 55.958 55.300 0.047 0.000 1.097 162 M CB -0.078 32.544 32.600 0.037 0.000 1.713 162 M HN 0.202 nan 8.290 nan 0.000 0.455 163 M N 6.693 126.313 119.600 0.033 0.000 2.167 163 M HA 0.370 4.864 4.480 0.023 0.000 0.333 163 M C -1.214 175.096 176.300 0.018 0.000 1.030 163 M CA -0.170 55.146 55.300 0.027 0.000 0.963 163 M CB 1.441 34.054 32.600 0.023 0.000 1.589 163 M HN 0.821 nan 8.290 nan 0.000 0.431 164 M N 3.625 123.236 119.600 0.017 0.000 2.060 164 M HA 0.263 4.757 4.480 0.023 0.000 0.342 164 M C -0.092 176.215 176.300 0.010 0.000 1.031 164 M CA -0.170 55.138 55.300 0.013 0.000 0.981 164 M CB 0.977 33.585 32.600 0.014 0.000 1.376 164 M HN 0.816 nan 8.290 nan 0.000 0.397 165 T N -0.310 114.248 114.554 0.007 0.000 2.919 165 T HA 0.686 5.049 4.350 0.023 0.000 0.282 165 T C 1.022 175.724 174.700 0.003 0.000 1.020 165 T CA -0.454 61.649 62.100 0.005 0.000 0.994 165 T CB 1.559 70.429 68.868 0.003 0.000 1.180 165 T HN 0.497 nan 8.240 nan 0.000 0.566 166 A N -0.012 122.810 122.820 0.003 0.000 2.067 166 A HA 0.348 4.681 4.320 0.023 0.000 0.219 166 A C 2.299 179.883 177.584 0.000 0.000 1.158 166 A CA 1.339 53.377 52.037 0.002 0.000 0.661 166 A CB -1.287 17.714 19.000 0.001 0.000 0.801 166 A HN 1.207 nan 8.150 nan 0.000 0.452 167 A N -1.558 121.261 122.820 -0.001 0.000 2.218 167 A HA 0.499 4.833 4.320 0.023 0.000 0.209 167 A C 1.199 178.781 177.584 -0.003 0.000 1.168 167 A CA 1.169 53.205 52.037 -0.003 0.000 0.804 167 A CB -0.595 18.402 19.000 -0.005 0.000 0.834 167 A HN 1.909 nan 8.150 nan 0.000 0.482 168 G N -2.334 106.465 108.800 -0.001 0.000 2.354 168 G HA2 0.243 4.217 3.960 0.023 0.000 0.582 168 G HA3 0.243 4.217 3.960 0.023 0.000 0.582 168 G C -0.622 174.279 174.900 0.001 0.000 1.316 168 G CA -0.384 44.715 45.100 -0.001 0.000 0.995 168 G HN 0.343 nan 8.290 nan 0.000 0.573 169 T N -0.084 114.471 114.554 0.002 0.000 2.799 169 T HA 0.557 4.921 4.350 0.023 0.000 0.286 169 T C -0.239 174.463 174.700 0.003 0.000 0.973 169 T CA -0.164 61.939 62.100 0.004 0.000 1.035 169 T CB 1.725 70.596 68.868 0.006 0.000 0.932 169 T HN 1.308 nan 8.240 nan 0.000 0.469 170 V N 7.260 127.177 119.914 0.005 0.000 2.357 170 V HA 0.431 4.565 4.120 0.023 0.000 0.284 170 V C -2.167 173.933 176.094 0.011 0.000 1.018 170 V CA -2.549 59.752 62.300 0.003 0.000 0.841 170 V CB 1.516 33.337 31.823 -0.004 0.000 0.991 170 V HN 0.701 nan 8.190 nan 0.000 0.437 171 P HA 0.178 nan 4.420 nan 0.000 0.267 171 P C -2.698 174.616 177.300 0.023 0.000 1.201 171 P CA -0.784 62.325 63.100 0.015 0.000 0.775 171 P CB -0.078 31.628 31.700 0.010 0.000 0.854 172 P HA 0.141 nan 4.420 nan 0.000 0.274 172 P C -0.450 176.847 177.300 -0.006 0.000 1.246 172 P CA -0.255 62.861 63.100 0.027 0.000 0.795 172 P CB 0.507 32.225 31.700 0.030 0.000 1.006 173 A N 2.728 125.512 122.820 -0.061 0.000 2.407 173 A HA 0.285 4.619 4.320 0.023 0.000 0.248 173 A C 0.461 177.919 177.584 -0.209 0.000 1.082 173 A CA -0.334 51.586 52.037 -0.195 0.000 0.785 173 A CB -0.051 18.579 19.000 -0.616 0.000 1.020 173 A HN 0.383 nan 8.150 nan 0.000 0.489 174 R N 1.455 121.833 120.500 -0.203 0.000 2.255 174 R HA 0.474 4.828 4.340 0.023 0.000 0.326 174 R C -1.193 174.990 176.300 -0.195 0.000 0.986 174 R CA -0.386 55.626 56.100 -0.146 0.000 0.847 174 R CB 1.085 31.328 30.300 -0.095 0.000 1.111 174 R HN 0.423 nan 8.270 nan 0.000 0.452 175 V N 4.391 124.222 119.914 -0.138 0.000 2.581 175 V HA 0.421 4.555 4.120 0.023 0.000 0.303 175 V C -0.620 175.441 176.094 -0.054 0.000 1.041 175 V CA -0.975 61.264 62.300 -0.102 0.000 0.907 175 V CB 2.066 33.870 31.823 -0.032 0.000 0.994 175 V HN 0.460 nan 8.190 nan 0.000 0.442 176 L N 5.782 126.992 121.223 -0.023 0.000 2.372 176 L HA 0.675 5.029 4.340 0.023 0.000 0.274 176 L C -0.738 176.155 176.870 0.039 0.000 0.988 176 L CA -0.178 54.640 54.840 -0.037 0.000 0.833 176 L CB 1.872 43.918 42.059 -0.022 0.000 1.236 176 L HN 0.415 nan 8.230 nan 0.000 0.410 177 V N 6.005 125.898 119.914 -0.035 0.000 2.350 177 V HA 0.400 4.534 4.120 0.023 0.000 0.276 177 V C -0.467 175.610 176.094 -0.028 0.000 1.028 177 V CA -0.236 62.092 62.300 0.048 0.000 0.860 177 V CB 0.969 32.814 31.823 0.037 0.000 0.990 177 V HN 0.518 nan 8.190 nan 0.000 0.453 178 F N 3.238 123.175 119.950 -0.022 0.000 2.371 178 F HA 0.674 5.215 4.527 0.023 0.000 0.363 178 F C 0.929 176.734 175.800 0.009 0.000 1.122 178 F CA -0.178 57.810 58.000 -0.020 0.000 1.129 178 F CB 1.239 40.229 39.000 -0.016 0.000 1.173 178 F HN 0.746 nan 8.300 nan 0.000 0.489 179 G N 2.467 111.346 108.800 0.132 0.000 3.269 179 G HA2 -0.050 3.924 3.960 0.023 0.000 0.668 179 G HA3 -0.050 3.924 3.960 0.023 0.000 0.668 179 G C -0.849 174.114 174.900 0.105 0.000 1.100 179 G CA -1.003 44.173 45.100 0.127 0.000 0.940 179 G HN 0.575 nan 8.290 nan 0.000 0.438 180 V N 3.542 123.521 119.914 0.108 0.000 2.584 180 V HA 0.564 4.698 4.120 0.023 0.000 0.319 180 V C 1.592 177.747 176.094 0.101 0.000 1.363 180 V CA 0.589 62.955 62.300 0.109 0.000 1.518 180 V CB -0.075 31.837 31.823 0.148 0.000 1.514 180 V HN 1.134 nan 8.190 nan 0.000 0.553 181 G N 0.377 109.232 108.800 0.092 0.000 2.582 181 G HA2 0.318 4.292 3.960 0.023 0.000 0.232 181 G HA3 0.318 4.292 3.960 0.023 0.000 0.232 181 G C 1.160 176.104 174.900 0.073 0.000 1.458 181 G CA 0.054 45.203 45.100 0.082 0.000 1.062 181 G HN 0.108 nan 8.290 nan 0.000 0.566 182 V N 0.974 120.927 119.914 0.066 0.000 2.332 182 V HA -0.175 3.959 4.120 0.023 0.000 0.248 182 V C 3.270 179.404 176.094 0.067 0.000 1.055 182 V CA 2.578 64.913 62.300 0.060 0.000 1.038 182 V CB -1.063 30.791 31.823 0.052 0.000 0.651 182 V HN 0.737 nan 8.190 nan 0.000 0.450 183 A N 0.502 123.366 122.820 0.072 0.000 1.873 183 A HA -0.028 4.306 4.320 0.023 0.000 0.215 183 A C 2.452 180.085 177.584 0.081 0.000 1.186 183 A CA 1.765 53.848 52.037 0.078 0.000 0.616 183 A CB -1.295 17.750 19.000 0.076 0.000 0.823 183 A HN 0.512 nan 8.150 nan 0.000 0.442 184 G N -0.103 108.747 108.800 0.082 0.000 2.442 184 G HA2 -0.182 3.792 3.960 0.023 0.000 0.219 184 G HA3 -0.182 3.792 3.960 0.023 0.000 0.219 184 G C 1.553 176.500 174.900 0.079 0.000 1.141 184 G CA 1.106 46.256 45.100 0.083 0.000 0.763 184 G HN 0.427 nan 8.290 nan 0.000 0.554 185 L N -0.332 120.937 121.223 0.077 0.000 2.017 185 L HA -0.114 4.240 4.340 0.023 0.000 0.208 185 L C 2.919 179.833 176.870 0.074 0.000 1.073 185 L CA 1.525 56.409 54.840 0.073 0.000 0.745 185 L CB -0.365 41.733 42.059 0.065 0.000 0.894 185 L HN 0.243 nan 8.230 nan 0.000 0.432 186 Q N 0.143 119.991 119.800 0.080 0.000 2.167 186 Q HA -0.110 4.244 4.340 0.023 0.000 0.202 186 Q C 2.123 178.185 176.000 0.103 0.000 0.970 186 Q CA 1.678 57.538 55.803 0.095 0.000 0.855 186 Q CB -0.168 28.636 28.738 0.110 0.000 0.911 186 Q HN 0.422 nan 8.270 nan 0.000 0.438 187 A N 0.251 123.125 122.820 0.090 0.000 1.902 187 A HA -0.135 4.199 4.320 0.023 0.000 0.217 187 A C 2.078 179.711 177.584 0.082 0.000 1.181 187 A CA 1.476 53.560 52.037 0.079 0.000 0.623 187 A CB -0.677 18.368 19.000 0.076 0.000 0.818 187 A HN 0.472 nan 8.150 nan 0.000 0.443 188 I N -0.367 120.251 120.570 0.079 0.000 2.202 188 I HA -0.255 3.929 4.170 0.023 0.000 0.242 188 I C 3.004 179.168 176.117 0.079 0.000 1.091 188 I CA 1.081 62.426 61.300 0.075 0.000 1.368 188 I CB -0.484 37.556 38.000 0.067 0.000 1.058 188 I HN 0.350 nan 8.210 nan 0.000 0.410 189 A N 0.472 123.339 122.820 0.078 0.000 1.908 189 A HA -0.202 4.132 4.320 0.023 0.000 0.218 189 A C 2.378 180.014 177.584 0.086 0.000 1.181 189 A CA 2.521 54.604 52.037 0.076 0.000 0.627 189 A CB -1.077 17.965 19.000 0.071 0.000 0.818 189 A HN 0.403 nan 8.150 nan 0.000 0.445 190 T N -0.004 114.609 114.554 0.098 0.000 2.857 190 T HA 0.103 4.467 4.350 0.023 0.000 0.266 190 T C 2.203 176.941 174.700 0.064 0.000 1.048 190 T CA 1.240 63.397 62.100 0.095 0.000 1.139 190 T CB -0.342 68.591 68.868 0.109 0.000 0.874 190 T HN 0.578 nan 8.240 nan 0.000 0.455 191 A N 1.886 124.764 122.820 0.096 0.000 1.933 191 A HA -0.089 4.245 4.320 0.023 0.000 0.218 191 A C 2.289 179.977 177.584 0.175 0.000 1.175 191 A CA 1.161 53.308 52.037 0.182 0.000 0.628 191 A CB -0.276 18.846 19.000 0.204 0.000 0.814 191 A HN 0.246 nan 8.150 nan 0.000 0.444 192 K N -0.364 120.106 120.400 0.117 0.000 2.155 192 K HA -0.044 4.290 4.320 0.023 0.000 0.203 192 K C 2.126 178.781 176.600 0.091 0.000 1.052 192 K CA 0.842 57.188 56.287 0.098 0.000 0.948 192 K CB -0.226 32.319 32.500 0.074 0.000 0.728 192 K HN 0.463 nan 8.250 nan 0.000 0.448 193 R N 0.648 121.198 120.500 0.083 0.000 2.081 193 R HA -0.027 4.327 4.340 0.023 0.000 0.235 193 R C 2.174 178.518 176.300 0.073 0.000 1.131 193 R CA 0.976 57.118 56.100 0.070 0.000 0.960 193 R CB -0.292 30.048 30.300 0.067 0.000 0.856 193 R HN 0.115 nan 8.270 nan 0.000 0.436 194 L N -0.062 121.210 121.223 0.083 0.000 2.610 194 L HA 0.077 4.431 4.340 0.023 0.000 0.232 194 L C 0.944 177.921 176.870 0.178 0.000 1.149 194 L CA 0.472 55.374 54.840 0.104 0.000 0.872 194 L CB 0.046 42.117 42.059 0.021 0.000 0.992 194 L HN 0.523 nan 8.230 nan 0.000 0.447 195 G N -0.125 108.764 108.800 0.149 0.000 2.137 195 G HA2 -0.247 3.727 3.960 0.023 0.000 0.237 195 G HA3 -0.247 3.727 3.960 0.023 0.000 0.237 195 G C 0.324 175.302 174.900 0.130 0.000 1.002 195 G CA 0.069 45.245 45.100 0.126 0.000 0.702 195 G HN 0.504 nan 8.290 nan 0.000 0.515 196 A N -0.837 122.084 122.820 0.168 0.000 2.287 196 A HA 0.780 5.114 4.320 0.023 0.000 0.273 196 A C 0.569 178.182 177.584 0.048 0.000 1.091 196 A CA 0.077 52.168 52.037 0.090 0.000 0.817 196 A CB 1.131 20.186 19.000 0.091 0.000 1.069 196 A HN 1.155 nan 8.150 nan 0.000 0.492 197 V N 1.592 121.508 119.914 0.003 0.000 2.385 197 V HA 0.335 4.469 4.120 0.023 0.000 0.269 197 V C -0.211 175.877 176.094 -0.009 0.000 1.043 197 V CA -0.232 62.068 62.300 0.000 0.000 0.906 197 V CB 0.846 32.661 31.823 -0.013 0.000 0.995 197 V HN 0.541 nan 8.190 nan 0.000 0.467 198 V N 6.525 126.443 119.914 0.007 0.000 2.435 198 V HA 0.549 4.683 4.120 0.023 0.000 0.290 198 V C -0.017 176.068 176.094 -0.016 0.000 1.030 198 V CA -0.511 61.789 62.300 0.001 0.000 0.881 198 V CB 1.580 33.421 31.823 0.030 0.000 0.983 198 V HN 0.830 nan 8.190 nan 0.000 0.445 199 M N 3.631 123.202 119.600 -0.048 0.000 2.644 199 M HA 0.903 5.397 4.480 0.023 0.000 0.316 199 M C -0.374 175.846 176.300 -0.133 0.000 1.200 199 M CA -0.133 55.114 55.300 -0.090 0.000 0.944 199 M CB 2.103 34.632 32.600 -0.119 0.000 1.691 199 M HN 0.893 nan 8.290 nan 0.000 0.471 200 A N 0.840 123.535 122.820 -0.208 0.000 2.612 200 A HA 0.829 5.163 4.320 0.023 0.000 0.293 200 A C -1.224 176.017 177.584 -0.571 0.000 1.075 200 A CA -0.578 51.291 52.037 -0.279 0.000 0.680 200 A CB 1.676 20.617 19.000 -0.098 0.000 1.279 200 A HN 0.670 nan 8.150 nan 0.000 0.411 201 T N 0.029 114.223 114.554 -0.600 0.000 2.932 201 T HA 0.638 5.002 4.350 0.023 0.000 0.318 201 T C -2.241 172.250 174.700 -0.348 0.000 1.265 201 T CA -0.302 61.316 62.100 -0.804 0.000 1.036 201 T CB 1.677 70.150 68.868 -0.658 0.000 1.209 201 T HN 0.880 nan 8.240 nan 0.000 0.484 202 D N 0.844 121.152 120.400 -0.153 0.000 2.622 202 D HA 0.253 4.907 4.640 0.023 0.000 0.255 202 D C 1.109 177.576 176.300 0.278 0.000 1.246 202 D CA -0.303 53.795 54.000 0.163 0.000 0.795 202 D CB 2.063 43.025 40.800 0.268 0.000 1.369 202 D HN 0.415 nan 8.370 nan 0.000 0.425 203 V N -0.144 119.893 119.914 0.205 0.000 3.235 203 V HA 0.306 4.440 4.120 0.023 0.000 0.259 203 V C 0.841 176.984 176.094 0.081 0.000 1.133 203 V CA 0.481 62.853 62.300 0.121 0.000 1.128 203 V CB -0.473 31.330 31.823 -0.034 0.000 0.757 203 V HN 0.249 nan 8.190 nan 0.000 0.469 204 R N 0.882 121.449 120.500 0.112 0.000 2.196 204 R HA 0.649 5.003 4.340 0.023 0.000 0.340 204 R C 1.403 177.720 176.300 0.027 0.000 1.043 204 R CA 0.387 56.518 56.100 0.051 0.000 0.883 204 R CB 1.364 31.687 30.300 0.040 0.000 1.078 204 R HN 0.316 nan 8.270 nan 0.000 0.462 205 A N 3.269 126.069 122.820 -0.032 0.000 2.032 205 A HA -0.237 4.097 4.320 0.023 0.000 0.221 205 A C 2.129 179.602 177.584 -0.185 0.000 1.165 205 A CA 1.992 53.948 52.037 -0.134 0.000 0.645 205 A CB -0.394 18.548 19.000 -0.096 0.000 0.807 205 A HN 0.821 nan 8.150 nan 0.000 0.453 206 A N -0.268 122.489 122.820 -0.105 0.000 2.019 206 A HA -0.082 4.252 4.320 0.023 0.000 0.219 206 A C 2.325 179.849 177.584 -0.101 0.000 1.164 206 A CA 2.241 54.223 52.037 -0.092 0.000 0.644 206 A CB -1.203 17.765 19.000 -0.053 0.000 0.805 206 A HN 0.823 nan 8.150 nan 0.000 0.449 207 T N -2.451 112.049 114.554 -0.089 0.000 3.023 207 T HA -0.049 4.315 4.350 0.023 0.000 0.266 207 T C 1.757 176.363 174.700 -0.156 0.000 1.093 207 T CA 1.316 63.401 62.100 -0.025 0.000 1.129 207 T CB -0.203 68.758 68.868 0.155 0.000 0.899 207 T HN 0.521 nan 8.240 nan 0.000 0.491 208 K N 1.262 121.311 120.400 -0.584 0.000 2.063 208 K HA -0.177 4.157 4.320 0.023 0.000 0.208 208 K C 2.210 178.645 176.600 -0.275 0.000 1.048 208 K CA 1.736 57.513 56.287 -0.850 0.000 0.928 208 K CB -0.142 31.720 32.500 -1.063 0.000 0.713 208 K HN 0.522 nan 8.250 nan 0.000 0.442 209 E N 0.308 120.392 120.200 -0.192 0.000 2.077 209 E HA -0.200 4.164 4.350 0.023 0.000 0.193 209 E C 2.197 178.775 176.600 -0.038 0.000 0.989 209 E CA 1.397 57.742 56.400 -0.091 0.000 0.800 209 E CB 0.054 29.708 29.700 -0.077 0.000 0.746 209 E HN 0.430 nan 8.360 nan 0.000 0.452 210 Q N 0.260 120.046 119.800 -0.025 0.000 2.119 210 Q HA -0.115 4.239 4.340 0.023 0.000 0.201 210 Q C 2.381 178.407 176.000 0.043 0.000 0.972 210 Q CA 1.251 57.062 55.803 0.014 0.000 0.847 210 Q CB -0.045 28.708 28.738 0.025 0.000 0.903 210 Q HN 0.165 nan 8.270 nan 0.000 0.433 211 V N 1.582 121.541 119.914 0.075 0.000 2.307 211 V HA -0.233 3.901 4.120 0.023 0.000 0.245 211 V C 1.899 178.044 176.094 0.085 0.000 1.045 211 V CA 1.965 64.336 62.300 0.118 0.000 1.024 211 V CB -0.477 31.498 31.823 0.253 0.000 0.651 211 V HN 0.343 nan 8.190 nan 0.000 0.449 212 E N 0.756 120.995 120.200 0.065 0.000 2.152 212 E HA -0.148 4.216 4.350 0.023 0.000 0.192 212 E C 2.282 178.901 176.600 0.031 0.000 0.983 212 E CA 1.354 57.782 56.400 0.046 0.000 0.818 212 E CB -0.214 29.503 29.700 0.027 0.000 0.758 212 E HN 0.742 nan 8.360 nan 0.000 0.467 213 S N 0.553 116.268 115.700 0.024 0.000 2.474 213 S HA -0.050 4.433 4.470 0.023 0.000 0.235 213 S C 1.758 176.375 174.600 0.028 0.000 0.997 213 S CA 0.595 58.806 58.200 0.020 0.000 0.949 213 S CB -0.106 63.102 63.200 0.013 0.000 0.766 213 S HN 0.187 nan 8.310 nan 0.000 0.517 214 L N 0.572 121.818 121.223 0.037 0.000 2.607 214 L HA 0.370 4.724 4.340 0.023 0.000 0.228 214 L C 1.722 178.618 176.870 0.043 0.000 1.123 214 L CA 0.358 55.223 54.840 0.042 0.000 0.890 214 L CB -0.113 41.976 42.059 0.050 0.000 1.103 214 L HN 0.595 nan 8.230 nan 0.000 0.468 215 G N -0.120 108.704 108.800 0.040 0.000 2.157 215 G HA2 -0.204 3.770 3.960 0.023 0.000 0.239 215 G HA3 -0.204 3.770 3.960 0.023 0.000 0.239 215 G C 0.450 175.374 174.900 0.040 0.000 0.982 215 G CA -0.179 44.943 45.100 0.037 0.000 0.650 215 G HN 0.488 nan 8.290 nan 0.000 0.527 216 G N -0.549 108.279 108.800 0.048 0.000 2.462 216 G HA2 0.619 4.593 3.960 0.023 0.000 0.319 216 G HA3 0.619 4.593 3.960 0.023 0.000 0.319 216 G C -0.348 174.586 174.900 0.057 0.000 1.171 216 G CA -0.043 45.084 45.100 0.046 0.000 0.920 216 G HN 0.487 nan 8.290 nan 0.000 0.499 217 K N -0.038 120.388 120.400 0.043 0.000 2.182 217 K HA 0.485 4.819 4.320 0.023 0.000 0.262 217 K C -1.419 175.229 176.600 0.080 0.000 0.957 217 K CA -0.739 55.584 56.287 0.060 0.000 0.842 217 K CB 1.274 33.788 32.500 0.024 0.000 1.099 217 K HN 0.268 nan 8.250 nan 0.000 0.438 218 F N 4.811 124.745 119.950 -0.027 0.000 2.394 218 F HA 0.380 4.919 4.527 0.021 0.000 0.340 218 F C -0.189 175.586 175.800 -0.042 0.000 1.105 218 F CA -0.639 57.340 58.000 -0.034 0.000 1.124 218 F CB 0.764 39.753 39.000 -0.019 0.000 1.145 218 F HN 0.390 nan 8.300 nan 0.000 0.505 219 I N 5.651 125.917 120.570 -0.506 0.000 2.282 219 I HA 0.128 4.312 4.170 0.023 0.000 0.290 219 I C -0.051 175.935 176.117 -0.218 0.000 1.090 219 I CA -0.478 60.641 61.300 -0.303 0.000 1.231 219 I CB 0.344 38.125 38.000 -0.364 0.000 1.434 219 I HN 0.578 nan 8.210 nan 0.000 0.487 220 T N 2.534 117.154 114.554 0.110 0.000 2.884 220 T HA 0.288 4.652 4.350 0.023 0.000 0.298 220 T C 1.048 175.802 174.700 0.089 0.000 0.998 220 T CA -0.714 61.522 62.100 0.225 0.000 1.124 220 T CB 1.905 70.912 68.868 0.232 0.000 0.931 220 T HN 0.376 nan 8.240 nan 0.000 0.531 221 V N -0.350 119.635 119.914 0.118 0.000 2.854 221 V HA 0.258 4.392 4.120 0.023 0.000 0.236 221 V C 1.287 177.437 176.094 0.094 0.000 1.157 221 V CA 0.983 63.314 62.300 0.051 0.000 1.187 221 V CB -0.381 31.427 31.823 -0.024 0.000 0.949 221 V HN 0.928 nan 8.190 nan 0.000 0.488 222 D N -2.416 118.091 120.400 0.179 0.000 3.118 222 D HA 0.140 4.794 4.640 0.023 0.000 0.222 222 D C 0.691 177.066 176.300 0.125 0.000 1.470 222 D CA 1.123 55.216 54.000 0.155 0.000 1.347 222 D CB 1.666 42.601 40.800 0.225 0.000 1.221 222 D HN 0.341 nan 8.370 nan 0.000 0.326 223 D N -0.343 120.141 120.400 0.140 0.000 3.471 223 D HA -0.139 4.515 4.640 0.023 0.000 0.227 223 D C 0.351 176.680 176.300 0.049 0.000 0.737 223 D CA 0.554 54.603 54.000 0.083 0.000 2.022 223 D CB -0.984 39.849 40.800 0.055 0.000 1.231 223 D HN 0.229 nan 8.370 nan 0.000 0.590 232 A N 0.171 122.937 122.820 -0.090 0.000 2.468 232 A HA 0.772 5.106 4.320 0.023 0.000 0.277 232 A C 1.381 178.812 177.584 -0.256 0.000 1.203 232 A CA 0.302 52.250 52.037 -0.148 0.000 0.932 232 A CB -0.150 18.786 19.000 -0.105 0.000 1.438 232 A HN 0.507 nan 8.150 nan 0.000 0.468 233 G N -1.826 106.758 108.800 -0.360 0.000 2.959 233 G HA2 0.358 4.332 3.960 0.023 0.000 0.203 233 G HA3 0.358 4.332 3.960 0.023 0.000 0.203 233 G C 0.799 175.404 174.900 -0.492 0.000 1.176 233 G CA 1.419 46.295 45.100 -0.374 0.000 0.860 233 G HN 1.902 nan 8.290 nan 0.000 0.507 234 G N -0.911 107.564 108.800 -0.542 0.000 4.460 234 G HA2 0.100 4.074 3.960 0.023 0.000 0.182 234 G HA3 0.100 4.074 3.960 0.023 0.000 0.182 234 G C 0.207 174.962 174.900 -0.242 0.000 1.512 234 G CA -0.045 44.840 45.100 -0.360 0.000 0.856 234 G HN 0.508 nan 8.290 nan 0.000 0.289 235 Y N 0.651 120.951 120.300 0.001 0.000 2.565 235 Y HA 0.876 5.440 4.550 0.023 0.000 0.325 235 Y C 0.584 176.484 175.900 0.001 0.000 1.221 235 Y CA -1.076 57.027 58.100 0.005 0.000 1.316 235 Y CB 0.583 39.045 38.460 0.004 0.000 1.404 235 Y HN 0.499 nan 8.280 nan 0.000 0.527 236 A N 0.965 123.946 122.820 0.268 0.000 2.264 236 A HA 0.551 4.885 4.320 0.023 0.000 0.304 236 A C -0.407 177.270 177.584 0.155 0.000 1.100 236 A CA -0.887 51.238 52.037 0.146 0.000 0.839 236 A CB 0.977 20.036 19.000 0.098 0.000 1.121 236 A HN 0.707 nan 8.150 nan 0.000 0.496 237 K N -0.061 120.382 120.400 0.072 0.000 2.313 237 K HA 0.284 4.618 4.320 0.023 0.000 0.235 237 K C -0.511 176.105 176.600 0.027 0.000 1.035 237 K CA -0.457 55.862 56.287 0.053 0.000 0.868 237 K CB 1.339 33.852 32.500 0.020 0.000 1.232 237 K HN 0.893 nan 8.250 nan 0.000 0.459 238 E N 2.843 123.057 120.200 0.024 0.000 2.070 238 E HA 0.093 4.457 4.350 0.023 0.000 0.282 238 E C -0.039 176.568 176.600 0.012 0.000 1.104 238 E CA -0.428 55.987 56.400 0.025 0.000 0.876 238 E CB 0.465 30.181 29.700 0.026 0.000 1.055 238 E HN 0.232 nan 8.360 nan 0.000 0.401 239 M N 2.874 122.479 119.600 0.007 0.000 2.240 239 M HA 0.118 4.612 4.480 0.023 0.000 0.317 239 M C 0.945 177.294 176.300 0.081 0.000 1.087 239 M CA 0.285 55.575 55.300 -0.016 0.000 1.176 239 M CB 0.613 33.208 32.600 -0.009 0.000 1.439 239 M HN 0.794 nan 8.290 nan 0.000 0.452 240 G N 1.099 109.958 108.800 0.099 0.000 2.553 240 G HA2 0.185 4.159 3.960 0.023 0.000 0.278 240 G HA3 0.185 4.159 3.960 0.023 0.000 0.278 240 G C 0.553 175.556 174.900 0.173 0.000 1.349 240 G CA -0.260 44.910 45.100 0.117 0.000 1.037 240 G HN 0.815 nan 8.290 nan 0.000 0.508 241 E N -1.249 119.025 120.200 0.123 0.000 2.162 241 E HA -0.053 4.311 4.350 0.023 0.000 0.193 241 E C 2.158 178.810 176.600 0.086 0.000 0.953 241 E CA -0.142 56.314 56.400 0.094 0.000 0.849 241 E CB 0.059 29.792 29.700 0.056 0.000 0.810 241 E HN 0.537 nan 8.360 nan 0.000 0.470 242 E N 1.115 121.371 120.200 0.092 0.000 2.086 242 E HA -0.228 4.136 4.350 0.023 0.000 0.200 242 E C 1.851 178.507 176.600 0.093 0.000 1.012 242 E CA 1.226 57.672 56.400 0.077 0.000 0.812 242 E CB -0.276 29.476 29.700 0.088 0.000 0.743 242 E HN 0.194 nan 8.360 nan 0.000 0.453 243 F N 1.389 121.350 119.950 0.018 0.000 2.084 243 F HA -0.080 4.461 4.527 0.022 0.000 0.296 243 F C 2.678 178.492 175.800 0.024 0.000 1.111 243 F CA 1.821 59.834 58.000 0.022 0.000 1.224 243 F CB -0.396 38.620 39.000 0.027 0.000 0.991 243 F HN -0.094 nan 8.300 nan 0.000 0.471 244 R N 0.646 121.177 120.500 0.050 0.000 2.117 244 R HA -0.189 4.165 4.340 0.023 0.000 0.243 244 R C 2.016 178.236 176.300 -0.134 0.000 1.143 244 R CA 1.980 58.056 56.100 -0.039 0.000 0.968 244 R CB -0.190 30.181 30.300 0.118 0.000 0.863 244 R HN 0.366 nan 8.270 nan 0.000 0.444 245 K N -0.648 119.699 120.400 -0.088 0.000 2.314 245 K HA 0.021 4.355 4.320 0.023 0.000 0.198 245 K C 1.860 178.390 176.600 -0.116 0.000 1.045 245 K CA 0.356 56.597 56.287 -0.077 0.000 0.988 245 K CB 0.239 32.721 32.500 -0.031 0.000 0.783 245 K HN -0.057 nan 8.250 nan 0.000 0.484 246 K N 1.248 121.548 120.400 -0.167 0.000 2.243 246 K HA -0.081 4.253 4.320 0.023 0.000 0.201 246 K C 2.018 178.468 176.600 -0.251 0.000 1.051 246 K CA 0.921 57.108 56.287 -0.167 0.000 0.970 246 K CB 0.153 32.579 32.500 -0.123 0.000 0.755 246 K HN 0.250 nan 8.250 nan 0.000 0.465 247 Q N 0.594 120.124 119.800 -0.450 0.000 2.046 247 Q HA -0.090 4.264 4.340 0.023 0.000 0.200 247 Q C 1.942 177.815 176.000 -0.212 0.000 0.975 247 Q CA 1.487 57.017 55.803 -0.455 0.000 0.836 247 Q CB -0.057 28.234 28.738 -0.745 0.000 0.896 247 Q HN 0.196 nan 8.270 nan 0.000 0.428 248 A N 1.459 124.184 122.820 -0.157 0.000 1.883 248 A HA -0.287 4.047 4.320 0.023 0.000 0.217 248 A C 1.953 179.503 177.584 -0.057 0.000 1.186 248 A CA 1.878 53.877 52.037 -0.063 0.000 0.624 248 A CB -0.923 18.046 19.000 -0.051 0.000 0.822 248 A HN 0.707 nan 8.150 nan 0.000 0.444 249 E N -0.107 120.047 120.200 -0.076 0.000 2.110 249 E HA -0.135 4.229 4.350 0.023 0.000 0.193 249 E C 1.971 178.534 176.600 -0.061 0.000 0.988 249 E CA 1.213 57.577 56.400 -0.060 0.000 0.804 249 E CB -0.261 29.403 29.700 -0.059 0.000 0.745 249 E HN 0.526 nan 8.360 nan 0.000 0.458 250 A N 0.471 123.241 122.820 -0.083 0.000 2.021 250 A HA 0.020 4.354 4.320 0.023 0.000 0.216 250 A C 2.284 179.815 177.584 -0.088 0.000 1.163 250 A CA 0.668 52.656 52.037 -0.082 0.000 0.676 250 A CB -0.111 18.832 19.000 -0.095 0.000 0.818 250 A HN 0.221 nan 8.150 nan 0.000 0.453 251 V N -0.356 119.505 119.914 -0.087 0.000 2.591 251 V HA -0.144 3.990 4.120 0.023 0.000 0.249 251 V C 2.382 178.465 176.094 -0.019 0.000 1.053 251 V CA 1.638 63.891 62.300 -0.079 0.000 1.068 251 V CB -0.321 31.498 31.823 -0.008 0.000 0.689 251 V HN 0.572 nan 8.190 nan 0.000 0.462 252 L N 0.315 121.534 121.223 -0.007 0.000 2.131 252 L HA -0.113 4.241 4.340 0.023 0.000 0.210 252 L C 2.403 179.263 176.870 -0.016 0.000 1.092 252 L CA 1.823 56.663 54.840 -0.001 0.000 0.759 252 L CB -0.737 41.315 42.059 -0.011 0.000 0.903 252 L HN 0.197 nan 8.230 nan 0.000 0.435 253 K N -0.485 119.897 120.400 -0.030 0.000 2.152 253 K HA -0.228 4.106 4.320 0.023 0.000 0.206 253 K C 1.956 178.537 176.600 -0.032 0.000 1.048 253 K CA 1.642 57.910 56.287 -0.031 0.000 0.933 253 K CB -0.053 32.425 32.500 -0.036 0.000 0.721 253 K HN 0.372 nan 8.250 nan 0.000 0.447 254 E N 0.809 120.984 120.200 -0.041 0.000 2.251 254 E HA -0.007 4.357 4.350 0.023 0.000 0.194 254 E C 1.741 178.326 176.600 -0.025 0.000 0.964 254 E CA 0.026 56.399 56.400 -0.045 0.000 0.868 254 E CB -0.087 29.566 29.700 -0.079 0.000 0.828 254 E HN 0.047 nan 8.360 nan 0.000 0.481 255 L N 0.571 121.794 121.223 0.000 0.000 2.187 255 L HA -0.118 4.236 4.340 0.023 0.000 0.213 255 L C 2.036 178.911 176.870 0.008 0.000 1.100 255 L CA 1.642 56.502 54.840 0.034 0.000 0.765 255 L CB -0.353 41.753 42.059 0.078 0.000 0.904 255 L HN 0.262 nan 8.230 nan 0.000 0.437 256 V N -4.186 115.726 119.914 -0.004 0.000 3.141 256 V HA -0.120 4.014 4.120 0.023 0.000 0.265 256 V C 1.964 178.052 176.094 -0.010 0.000 1.126 256 V CA 1.541 63.836 62.300 -0.008 0.000 1.141 256 V CB -0.971 30.845 31.823 -0.012 0.000 0.743 256 V HN 0.490 nan 8.190 nan 0.000 0.492 257 K N 0.118 120.509 120.400 -0.015 0.000 2.367 257 K HA 0.211 4.545 4.320 0.023 0.000 0.195 257 K C 0.684 177.266 176.600 -0.029 0.000 1.060 257 K CA 0.165 56.441 56.287 -0.018 0.000 1.022 257 K CB 0.246 32.733 32.500 -0.022 0.000 0.894 257 K HN 0.415 nan 8.250 nan 0.000 0.540 258 T N 2.278 116.812 114.554 -0.033 0.000 2.928 258 T HA -0.004 4.360 4.350 0.023 0.000 0.305 258 T C 0.429 175.076 174.700 -0.089 0.000 1.035 258 T CA 0.235 62.300 62.100 -0.058 0.000 1.145 258 T CB 0.836 69.687 68.868 -0.028 0.000 0.963 258 T HN 0.085 nan 8.240 nan 0.000 0.545 259 D N 0.948 121.239 120.400 -0.181 0.000 2.338 259 D HA 0.114 4.768 4.640 0.023 0.000 0.224 259 D C 0.393 176.422 176.300 -0.452 0.000 0.967 259 D CA 0.668 54.480 54.000 -0.313 0.000 0.896 259 D CB 0.529 41.053 40.800 -0.459 0.000 1.028 259 D HN 0.314 nan 8.370 nan 0.000 0.493 260 I N 1.201 121.530 120.570 -0.401 0.000 2.447 260 I HA 0.439 4.622 4.170 0.023 0.000 0.287 260 I C -0.505 175.553 176.117 -0.097 0.000 1.023 260 I CA -1.024 60.107 61.300 -0.282 0.000 1.083 260 I CB 1.471 39.290 38.000 -0.302 0.000 1.245 260 I HN -0.242 nan 8.210 nan 0.000 0.434 261 A N 7.916 130.718 122.820 -0.030 0.000 2.304 261 A HA 0.839 5.173 4.320 0.023 0.000 0.314 261 A C -0.563 177.058 177.584 0.061 0.000 1.187 261 A CA -0.450 51.630 52.037 0.071 0.000 0.810 261 A CB 0.806 19.852 19.000 0.076 0.000 1.183 261 A HN 0.636 nan 8.150 nan 0.000 0.487 262 I N 3.031 123.677 120.570 0.126 0.000 2.355 262 I HA 0.308 4.492 4.170 0.023 0.000 0.288 262 I C 0.225 176.428 176.117 0.143 0.000 0.999 262 I CA -0.335 61.023 61.300 0.097 0.000 1.163 262 I CB 2.106 40.160 38.000 0.090 0.000 1.316 262 I HN 0.700 nan 8.210 nan 0.000 0.454 263 T N 0.610 115.197 114.554 0.056 0.000 2.749 263 T HA 0.369 4.733 4.350 0.023 0.000 0.287 263 T C 0.552 175.289 174.700 0.061 0.000 0.970 263 T CA -0.514 61.617 62.100 0.052 0.000 0.980 263 T CB 1.298 70.093 68.868 -0.122 0.000 0.924 263 T HN 0.725 nan 8.240 nan 0.000 0.456 264 T N -0.921 113.692 114.554 0.100 0.000 3.170 264 T HA 0.517 4.881 4.350 0.023 0.000 0.288 264 T C 0.775 175.525 174.700 0.083 0.000 0.992 264 T CA -0.126 62.023 62.100 0.081 0.000 0.909 264 T CB -0.106 68.815 68.868 0.088 0.000 1.133 264 T HN 0.957 nan 8.240 nan 0.000 0.530 265 A N 1.797 124.674 122.820 0.095 0.000 2.522 265 A HA 0.605 4.939 4.320 0.023 0.000 0.256 265 A C -0.443 177.181 177.584 0.066 0.000 1.086 265 A CA 0.036 52.130 52.037 0.095 0.000 0.763 265 A CB -0.266 18.805 19.000 0.117 0.000 1.024 265 A HN 0.487 nan 8.150 nan 0.000 0.502 266 L N 2.426 123.688 121.223 0.065 0.000 2.371 266 L HA 0.645 4.999 4.340 0.023 0.000 0.262 266 L C -0.340 176.555 176.870 0.041 0.000 1.006 266 L CA -0.030 54.836 54.840 0.043 0.000 0.818 266 L CB 2.042 44.122 42.059 0.036 0.000 1.354 266 L HN 0.632 nan 8.230 nan 0.000 0.415 267 I N 3.498 124.077 120.570 0.014 0.000 2.468 267 I HA 0.308 4.491 4.170 0.023 0.000 0.285 267 I C -2.188 173.890 176.117 -0.064 0.000 1.039 267 I CA -1.687 59.612 61.300 -0.001 0.000 1.074 267 I CB 2.446 40.456 38.000 0.015 0.000 1.228 267 I HN 0.407 nan 8.210 nan 0.000 0.436 268 P HA -0.023 nan 4.420 nan 0.000 0.256 268 P C 0.750 177.943 177.300 -0.179 0.000 1.173 268 P CA 1.234 64.171 63.100 -0.272 0.000 0.768 268 P CB 0.685 31.977 31.700 -0.680 0.000 0.758 269 G N 4.354 113.080 108.800 -0.124 0.000 4.677 269 G HA2 -0.245 3.729 3.960 0.023 0.000 0.215 269 G HA3 -0.245 3.729 3.960 0.023 0.000 0.215 269 G C 0.075 174.945 174.900 -0.050 0.000 1.506 269 G CA 0.089 45.139 45.100 -0.083 0.000 1.016 269 G HN 0.594 nan 8.290 nan 0.000 0.653 270 K N 2.177 122.553 120.400 -0.041 0.000 2.285 270 K HA 0.410 4.744 4.320 0.023 0.000 0.255 270 K C -2.259 174.333 176.600 -0.014 0.000 1.000 270 K CA -0.449 55.826 56.287 -0.021 0.000 0.887 270 K CB -0.080 32.413 32.500 -0.011 0.000 0.997 270 K HN 0.285 nan 8.250 nan 0.000 0.510 271 P HA 0.056 nan 4.420 nan 0.000 0.274 271 P C -1.159 176.144 177.300 0.004 0.000 1.237 271 P CA -0.332 62.767 63.100 -0.002 0.000 0.793 271 P CB 0.672 32.371 31.700 -0.001 0.000 0.977 272 A N 3.203 126.026 122.820 0.005 0.000 2.511 272 A HA 0.309 4.642 4.320 0.023 0.000 0.242 272 A C -1.898 175.696 177.584 0.017 0.000 1.069 272 A CA -0.811 51.234 52.037 0.013 0.000 0.763 272 A CB -1.175 17.830 19.000 0.009 0.000 1.001 272 A HN 0.424 nan 8.150 nan 0.000 0.498 273 P HA 0.187 nan 4.420 nan 0.000 0.275 273 P C -0.576 176.739 177.300 0.026 0.000 1.227 273 P CA -0.101 63.025 63.100 0.043 0.000 0.781 273 P CB 0.839 32.584 31.700 0.076 0.000 0.906 274 V N 5.145 125.069 119.914 0.017 0.000 2.427 274 V HA 0.040 4.174 4.120 0.023 0.000 0.268 274 V C 1.636 177.723 176.094 -0.010 0.000 1.046 274 V CA 0.269 62.562 62.300 -0.012 0.000 0.970 274 V CB 0.216 32.032 31.823 -0.012 0.000 1.001 274 V HN 0.467 nan 8.190 nan 0.000 0.476 275 L N 5.208 126.394 121.223 -0.061 0.000 2.537 275 L HA 0.445 4.799 4.340 0.023 0.000 0.224 275 L C 0.371 177.143 176.870 -0.164 0.000 1.065 275 L CA 0.484 55.287 54.840 -0.062 0.000 0.860 275 L CB 0.281 42.308 42.059 -0.054 0.000 1.086 275 L HN 0.417 nan 8.230 nan 0.000 0.482 276 I N 1.333 121.757 120.570 -0.242 0.000 2.466 276 I HA 0.181 4.365 4.170 0.023 0.000 0.279 276 I C 0.271 176.316 176.117 -0.120 0.000 1.033 276 I CA -0.355 60.811 61.300 -0.223 0.000 1.123 276 I CB 1.750 39.537 38.000 -0.356 0.000 1.237 276 I HN 0.048 nan 8.210 nan 0.000 0.460 277 T N 0.148 114.659 114.554 -0.071 0.000 2.816 277 T HA 0.158 4.522 4.350 0.023 0.000 0.282 277 T C 1.016 175.697 174.700 -0.032 0.000 0.993 277 T CA -0.405 61.668 62.100 -0.044 0.000 0.994 277 T CB 1.900 70.749 68.868 -0.031 0.000 1.025 277 T HN 0.688 nan 8.240 nan 0.000 0.529 278 E N -0.047 120.148 120.200 -0.008 0.000 2.110 278 E HA -0.221 4.143 4.350 0.023 0.000 0.193 278 E C 1.917 178.504 176.600 -0.021 0.000 0.988 278 E CA 1.348 57.766 56.400 0.029 0.000 0.804 278 E CB -0.088 29.654 29.700 0.070 0.000 0.745 278 E HN 0.830 nan 8.360 nan 0.000 0.458 279 E N 0.458 120.634 120.200 -0.041 0.000 2.085 279 E HA -0.212 4.152 4.350 0.023 0.000 0.194 279 E C 1.920 178.473 176.600 -0.077 0.000 0.994 279 E CA 1.776 58.133 56.400 -0.071 0.000 0.801 279 E CB -0.160 29.511 29.700 -0.048 0.000 0.743 279 E HN 0.340 nan 8.360 nan 0.000 0.453 280 M N -0.718 118.850 119.600 -0.052 0.000 2.175 280 M HA -0.111 4.383 4.480 0.023 0.000 0.264 280 M C 2.167 178.441 176.300 -0.043 0.000 1.063 280 M CA 0.969 56.243 55.300 -0.043 0.000 1.119 280 M CB -0.028 32.552 32.600 -0.032 0.000 1.377 280 M HN 0.027 nan 8.290 nan 0.000 0.415 281 V N 0.531 120.424 119.914 -0.035 0.000 2.407 281 V HA -0.243 3.891 4.120 0.023 0.000 0.248 281 V C 2.601 178.678 176.094 -0.028 0.000 1.055 281 V CA 2.283 64.583 62.300 -0.001 0.000 1.049 281 V CB -1.314 30.551 31.823 0.071 0.000 0.662 281 V HN 0.661 nan 8.190 nan 0.000 0.455 282 T N -2.420 112.040 114.554 -0.158 0.000 3.051 282 T HA -0.161 4.203 4.350 0.023 0.000 0.269 282 T C 1.440 176.058 174.700 -0.136 0.000 1.127 282 T CA 1.134 63.054 62.100 -0.300 0.000 1.107 282 T CB -0.260 68.313 68.868 -0.491 0.000 0.898 282 T HN 0.473 nan 8.240 nan 0.000 0.517 283 K N 0.013 120.364 120.400 -0.081 0.000 2.373 283 K HA 0.367 4.701 4.320 0.023 0.000 0.202 283 K C 0.308 176.893 176.600 -0.024 0.000 1.025 283 K CA -0.218 56.039 56.287 -0.049 0.000 1.115 283 K CB 0.243 32.716 32.500 -0.044 0.000 0.858 283 K HN 0.439 nan 8.250 nan 0.000 0.525 284 M N 1.133 120.724 119.600 -0.014 0.000 2.283 284 M HA 0.179 4.673 4.480 0.023 0.000 0.314 284 M C -0.022 176.285 176.300 0.011 0.000 1.153 284 M CA -0.199 55.101 55.300 0.000 0.000 1.084 284 M CB 0.810 33.413 32.600 0.005 0.000 1.468 284 M HN -0.166 nan 8.290 nan 0.000 0.474 285 K N 1.403 121.813 120.400 0.016 0.000 2.382 285 K HA 0.212 4.546 4.320 0.023 0.000 0.275 285 K C -2.434 174.192 176.600 0.044 0.000 1.009 285 K CA -1.338 54.965 56.287 0.028 0.000 0.970 285 K CB -0.370 32.151 32.500 0.035 0.000 0.934 285 K HN 0.232 nan 8.250 nan 0.000 0.479 286 P HA -0.026 nan 4.420 nan 0.000 0.268 286 P C 0.534 177.875 177.300 0.068 0.000 1.204 286 P CA 0.635 63.763 63.100 0.048 0.000 0.768 286 P CB 0.725 32.445 31.700 0.034 0.000 0.842 287 G N 1.279 110.127 108.800 0.079 0.000 2.175 287 G HA2 -0.224 3.750 3.960 0.023 0.000 0.244 287 G HA3 -0.224 3.750 3.960 0.023 0.000 0.244 287 G C 0.416 175.443 174.900 0.211 0.000 0.982 287 G CA -0.073 45.101 45.100 0.123 0.000 0.641 287 G HN 0.564 nan 8.290 nan 0.000 0.527 288 S N -0.731 115.047 115.700 0.130 0.000 2.593 288 S HA 0.586 5.070 4.470 0.023 0.000 0.269 288 S C 0.364 174.983 174.600 0.031 0.000 1.334 288 S CA 0.080 58.315 58.200 0.059 0.000 1.015 288 S CB 2.101 65.304 63.200 0.006 0.000 0.912 288 S HN 0.849 nan 8.310 nan 0.000 0.541 289 V N 2.623 122.505 119.914 -0.055 0.000 2.656 289 V HA 0.488 4.622 4.120 0.023 0.000 0.307 289 V C -0.537 175.529 176.094 -0.046 0.000 1.051 289 V CA -0.563 61.723 62.300 -0.022 0.000 0.893 289 V CB 1.557 33.384 31.823 0.007 0.000 0.999 289 V HN 0.724 nan 8.190 nan 0.000 0.426 290 I N 5.238 125.791 120.570 -0.030 0.000 2.382 290 I HA 0.433 4.617 4.170 0.023 0.000 0.286 290 I C -0.822 175.277 176.117 -0.031 0.000 1.002 290 I CA -0.482 60.792 61.300 -0.043 0.000 1.135 290 I CB 1.670 39.630 38.000 -0.066 0.000 1.288 290 I HN 0.349 nan 8.210 nan 0.000 0.448 291 I N 5.278 125.840 120.570 -0.013 0.000 2.306 291 I HA 0.183 4.367 4.170 0.023 0.000 0.288 291 I C -0.169 175.943 176.117 -0.009 0.000 1.036 291 I CA -0.153 61.149 61.300 0.003 0.000 1.221 291 I CB 0.906 38.928 38.000 0.036 0.000 1.385 291 I HN 0.498 nan 8.210 nan 0.000 0.472 292 D N 7.052 127.435 120.400 -0.027 0.000 2.441 292 D HA 0.219 4.873 4.640 0.023 0.000 0.221 292 D C 1.059 177.356 176.300 -0.005 0.000 1.156 292 D CA -0.185 53.796 54.000 -0.032 0.000 0.896 292 D CB 0.936 41.703 40.800 -0.054 0.000 1.028 292 D HN 0.416 nan 8.370 nan 0.000 0.509 293 L N 2.080 123.311 121.223 0.014 0.000 2.478 293 L HA 0.044 4.398 4.340 0.023 0.000 0.223 293 L C 1.774 178.658 176.870 0.023 0.000 1.140 293 L CA 0.403 55.261 54.840 0.029 0.000 0.842 293 L CB 0.027 42.112 42.059 0.044 0.000 0.953 293 L HN 0.347 nan 8.230 nan 0.000 0.452 294 A N -0.919 121.909 122.820 0.013 0.000 2.460 294 A HA 0.107 4.441 4.320 0.023 0.000 0.258 294 A C 1.918 179.502 177.584 -0.000 0.000 1.300 294 A CA 0.015 52.059 52.037 0.011 0.000 0.913 294 A CB -0.095 18.913 19.000 0.013 0.000 1.031 294 A HN 0.110 nan 8.150 nan 0.000 0.512 295 V N 0.205 120.116 119.914 -0.005 0.000 2.392 295 V HA -0.271 3.863 4.120 0.023 0.000 0.249 295 V C 2.103 178.191 176.094 -0.009 0.000 1.059 295 V CA 2.756 65.048 62.300 -0.014 0.000 1.051 295 V CB -0.344 31.468 31.823 -0.018 0.000 0.658 295 V HN 0.751 nan 8.190 nan 0.000 0.455 296 E N -0.140 120.058 120.200 -0.003 0.000 2.274 296 E HA -0.011 4.353 4.350 0.023 0.000 0.194 296 E C 1.779 178.377 176.600 -0.003 0.000 0.996 296 E CA 0.947 57.344 56.400 -0.004 0.000 0.840 296 E CB -0.190 29.507 29.700 -0.005 0.000 0.772 296 E HN 0.656 nan 8.360 nan 0.000 0.491 297 A N -0.154 122.666 122.820 0.000 0.000 2.415 297 A HA 0.428 4.762 4.320 0.023 0.000 0.248 297 A C 1.353 178.936 177.584 -0.003 0.000 1.299 297 A CA 0.608 52.645 52.037 0.001 0.000 0.899 297 A CB 0.082 19.085 19.000 0.006 0.000 0.997 297 A HN 0.302 nan 8.150 nan 0.000 0.506 298 G N -1.884 106.912 108.800 -0.007 0.000 2.391 298 G HA2 0.321 4.294 3.960 0.023 0.000 0.204 298 G HA3 0.321 4.294 3.960 0.023 0.000 0.204 298 G C 1.229 176.120 174.900 -0.015 0.000 1.012 298 G CA 0.392 45.486 45.100 -0.010 0.000 0.651 298 G HN 2.399 nan 8.290 nan 0.000 0.494 299 G N -0.464 108.327 108.800 -0.015 0.000 2.777 299 G HA2 0.001 3.975 3.960 0.023 0.000 0.686 299 G HA3 0.001 3.975 3.960 0.023 0.000 0.686 299 G C 0.087 174.967 174.900 -0.034 0.000 1.177 299 G CA 0.435 45.519 45.100 -0.026 0.000 0.775 299 G HN 1.028 nan 8.290 nan 0.000 0.613 300 N N -0.784 117.884 118.700 -0.053 0.000 2.412 300 N HA 0.206 4.960 4.740 0.023 0.000 0.184 300 N C 0.511 175.951 175.510 -0.118 0.000 1.101 300 N CA 0.719 53.722 53.050 -0.078 0.000 0.881 300 N CB 0.599 39.024 38.487 -0.103 0.000 0.969 300 N HN 0.674 nan 8.380 nan 0.000 0.459 301 C N 1.452 120.691 119.300 -0.101 0.000 2.364 301 C HA 0.373 4.847 4.460 0.023 0.000 0.324 301 C C -1.540 173.413 174.990 -0.062 0.000 1.234 301 C CA -2.070 56.889 59.018 -0.099 0.000 1.417 301 C CB 1.154 28.826 27.740 -0.114 0.000 2.101 301 C HN 0.224 nan 8.230 nan 0.000 0.466 302 P HA -0.083 nan 4.420 nan 0.000 0.228 302 P C 1.051 178.333 177.300 -0.029 0.000 1.151 302 P CA 1.280 64.361 63.100 -0.031 0.000 0.770 302 P CB 0.154 31.841 31.700 -0.022 0.000 0.786 303 L N -0.543 120.660 121.223 -0.033 0.000 2.509 303 L HA 0.059 4.412 4.340 0.023 0.000 0.222 303 L C 1.300 178.143 176.870 -0.045 0.000 1.123 303 L CA 0.062 54.881 54.840 -0.034 0.000 0.856 303 L CB -0.484 41.557 42.059 -0.029 0.000 0.985 303 L HN -0.011 nan 8.230 nan 0.000 0.456 304 S N 0.154 115.825 115.700 -0.049 0.000 2.564 304 S HA 0.270 4.754 4.470 0.023 0.000 0.278 304 S C -0.168 174.404 174.600 -0.046 0.000 1.333 304 S CA -0.539 57.629 58.200 -0.054 0.000 1.048 304 S CB 1.203 64.369 63.200 -0.057 0.000 0.900 304 S HN 0.175 nan 8.310 nan 0.000 0.505 305 E N 2.233 122.402 120.200 -0.051 0.000 2.218 305 E HA 0.343 4.707 4.350 0.023 0.000 0.263 305 E C -2.824 173.749 176.600 -0.044 0.000 0.879 305 E CA -2.488 53.887 56.400 -0.042 0.000 0.762 305 E CB 1.621 31.297 29.700 -0.041 0.000 1.166 305 E HN 0.413 nan 8.360 nan 0.000 0.415 306 P HA -0.089 nan 4.420 nan 0.000 0.261 306 P C 0.703 177.990 177.300 -0.021 0.000 1.173 306 P CA 1.105 64.191 63.100 -0.023 0.000 0.760 306 P CB 0.362 32.053 31.700 -0.015 0.000 0.783 307 G N 1.731 110.524 108.800 -0.012 0.000 2.166 307 G HA2 -0.286 3.688 3.960 0.023 0.000 0.260 307 G HA3 -0.286 3.688 3.960 0.023 0.000 0.260 307 G C 0.024 174.912 174.900 -0.019 0.000 0.986 307 G CA 0.315 45.422 45.100 0.011 0.000 0.683 307 G HN 0.559 nan 8.290 nan 0.000 0.527 308 K N -0.986 119.368 120.400 -0.076 0.000 2.444 308 K HA 0.780 5.114 4.320 0.023 0.000 0.252 308 K C -0.472 176.037 176.600 -0.151 0.000 0.993 308 K CA -1.060 55.175 56.287 -0.086 0.000 0.847 308 K CB 2.031 34.499 32.500 -0.052 0.000 1.340 308 K HN 0.078 nan 8.250 nan 0.000 0.446 309 I N 2.140 122.643 120.570 -0.112 0.000 2.382 309 I HA 0.275 4.459 4.170 0.023 0.000 0.286 309 I C -0.857 175.225 176.117 -0.059 0.000 1.002 309 I CA -0.986 60.251 61.300 -0.104 0.000 1.135 309 I CB 1.700 39.662 38.000 -0.064 0.000 1.288 309 I HN 0.168 nan 8.210 nan 0.000 0.448 310 V N 7.112 126.990 119.914 -0.060 0.000 2.630 310 V HA 0.460 4.593 4.120 0.023 0.000 0.305 310 V C -0.151 175.914 176.094 -0.047 0.000 1.046 310 V CA -0.693 61.576 62.300 -0.053 0.000 0.934 310 V CB 2.455 34.242 31.823 -0.060 0.000 1.003 310 V HN 0.364 nan 8.190 nan 0.000 0.451 311 V N 4.535 124.418 119.914 -0.051 0.000 2.376 311 V HA 0.588 4.721 4.120 0.023 0.000 0.287 311 V C -0.339 175.700 176.094 -0.092 0.000 1.015 311 V CA -0.744 61.527 62.300 -0.048 0.000 0.834 311 V CB 1.491 33.296 31.823 -0.029 0.000 1.001 311 V HN 0.726 nan 8.190 nan 0.000 0.428 312 K N 2.678 123.008 120.400 -0.118 0.000 2.507 312 K HA 0.502 4.836 4.320 0.023 0.000 0.251 312 K C -0.047 176.414 176.600 -0.232 0.000 0.943 312 K CA -0.789 55.326 56.287 -0.287 0.000 0.794 312 K CB 1.348 33.649 32.500 -0.332 0.000 1.188 312 K HN 0.861 nan 8.250 nan 0.000 0.428 313 H N 0.498 119.562 119.070 -0.009 0.000 2.862 313 H HA -0.224 4.346 4.556 0.023 0.000 0.290 313 H C 0.902 176.228 175.328 -0.003 0.000 1.211 313 H CA 0.862 56.905 56.048 -0.008 0.000 1.140 313 H CB -1.308 28.448 29.762 -0.011 0.000 1.341 313 H HN 1.121 nan 8.280 nan 0.000 0.392 314 G N -1.376 107.458 108.800 0.057 0.000 2.162 314 G HA2 -0.292 3.682 3.960 0.023 0.000 0.260 314 G HA3 -0.292 3.682 3.960 0.023 0.000 0.260 314 G C 0.154 175.082 174.900 0.047 0.000 0.976 314 G CA 0.253 45.380 45.100 0.045 0.000 0.655 314 G HN 0.551 nan 8.290 nan 0.000 0.533 315 V N 0.384 120.325 119.914 0.044 0.000 2.513 315 V HA 0.480 4.614 4.120 0.023 0.000 0.299 315 V C 0.465 176.568 176.094 0.015 0.000 1.035 315 V CA -0.969 61.353 62.300 0.038 0.000 0.889 315 V CB 1.864 33.714 31.823 0.045 0.000 0.988 315 V HN 0.256 nan 8.190 nan 0.000 0.440 316 K N 4.121 124.534 120.400 0.022 0.000 2.276 316 K HA 0.530 4.864 4.320 0.023 0.000 0.285 316 K C -1.059 175.535 176.600 -0.009 0.000 1.062 316 K CA -0.287 56.006 56.287 0.011 0.000 0.918 316 K CB 0.932 33.455 32.500 0.039 0.000 1.055 316 K HN 0.466 nan 8.250 nan 0.000 0.477 317 I N 3.922 124.473 120.570 -0.031 0.000 2.330 317 I HA 0.100 4.284 4.170 0.023 0.000 0.286 317 I C -0.570 175.504 176.117 -0.073 0.000 1.025 317 I CA -0.594 60.677 61.300 -0.049 0.000 1.197 317 I CB 1.510 39.478 38.000 -0.053 0.000 1.358 317 I HN 0.188 nan 8.210 nan 0.000 0.467 318 V N 5.388 125.253 119.914 -0.080 0.000 2.383 318 V HA 0.556 4.690 4.120 0.023 0.000 0.275 318 V C 0.887 176.882 176.094 -0.163 0.000 1.036 318 V CA -0.403 61.804 62.300 -0.155 0.000 0.889 318 V CB 1.175 32.931 31.823 -0.113 0.000 0.985 318 V HN 0.881 nan 8.190 nan 0.000 0.459 319 G N 2.966 111.632 108.800 -0.224 0.000 5.001 319 G HA2 0.322 4.295 3.960 0.023 0.000 0.304 319 G HA3 0.322 4.295 3.960 0.023 0.000 0.304 319 G C -0.175 174.656 174.900 -0.115 0.000 1.400 319 G CA -0.435 44.585 45.100 -0.133 0.000 1.029 319 G HN 0.805 nan 8.290 nan 0.000 0.584 320 H N 1.051 120.115 119.070 -0.011 0.000 2.897 320 H HA 0.296 4.865 4.556 0.023 0.000 0.347 320 H C 1.208 176.525 175.328 -0.018 0.000 1.068 320 H CA 0.852 56.890 56.048 -0.016 0.000 1.426 320 H CB 1.092 30.842 29.762 -0.020 0.000 1.410 320 H HN 0.362 nan 8.280 nan 0.000 0.597 321 T N 0.199 114.826 114.554 0.122 0.000 2.927 321 T HA 0.104 4.468 4.350 0.023 0.000 0.281 321 T C 0.631 175.346 174.700 0.026 0.000 0.998 321 T CA -1.098 61.031 62.100 0.047 0.000 1.019 321 T CB 0.893 69.773 68.868 0.020 0.000 1.061 321 T HN 0.766 nan 8.240 nan 0.000 0.518 322 N N 0.506 119.204 118.700 -0.002 0.000 2.686 322 N HA -0.157 4.597 4.740 0.023 0.000 0.261 322 N C 0.783 176.283 175.510 -0.017 0.000 1.001 322 N CA 0.615 53.651 53.050 -0.024 0.000 0.764 322 N CB -1.348 37.111 38.487 -0.046 0.000 0.898 322 N HN 0.575 nan 8.380 nan 0.000 0.544 323 V N 0.739 120.656 119.914 0.006 0.000 2.469 323 V HA -0.159 3.975 4.120 0.023 0.000 0.251 323 V C -0.532 175.564 176.094 0.003 0.000 1.064 323 V CA 2.103 64.407 62.300 0.007 0.000 1.066 323 V CB -0.765 31.079 31.823 0.034 0.000 0.667 323 V HN 0.410 nan 8.190 nan 0.000 0.461 324 P HA -0.126 nan 4.420 nan 0.000 0.218 324 P C 2.041 179.334 177.300 -0.012 0.000 1.149 324 P CA 1.645 64.754 63.100 0.015 0.000 0.817 324 P CB -0.043 31.671 31.700 0.023 0.000 0.785 325 S N -1.047 114.631 115.700 -0.037 0.000 2.447 325 S HA -0.076 4.408 4.470 0.023 0.000 0.233 325 S C 1.740 176.309 174.600 -0.051 0.000 1.006 325 S CA 0.754 58.922 58.200 -0.054 0.000 0.957 325 S CB -0.546 62.613 63.200 -0.067 0.000 0.773 325 S HN 0.054 nan 8.310 nan 0.000 0.507 326 R N 0.106 120.574 120.500 -0.053 0.000 2.237 326 R HA 0.042 4.396 4.340 0.023 0.000 0.219 326 R C 0.614 176.896 176.300 -0.030 0.000 1.080 326 R CA 0.907 56.964 56.100 -0.071 0.000 0.995 326 R CB 0.070 30.305 30.300 -0.109 0.000 0.875 326 R HN 0.297 nan 8.270 nan 0.000 0.462 327 V N -0.535 119.379 119.914 -0.000 0.000 2.915 327 V HA 0.251 4.385 4.120 0.023 0.000 0.364 327 V C 1.279 177.373 176.094 -0.000 0.000 1.354 327 V CA 0.099 62.413 62.300 0.024 0.000 1.213 327 V CB 0.590 32.455 31.823 0.069 0.000 1.268 327 V HN 0.165 nan 8.190 nan 0.000 0.557 328 A N 1.185 123.995 122.820 -0.018 0.000 2.042 328 A HA -0.189 4.145 4.320 0.023 0.000 0.222 328 A C 2.268 179.841 177.584 -0.018 0.000 1.167 328 A CA 2.356 54.377 52.037 -0.027 0.000 0.649 328 A CB -0.192 18.784 19.000 -0.041 0.000 0.809 328 A HN 0.828 nan 8.150 nan 0.000 0.457 329 A N -1.608 121.204 122.820 -0.014 0.000 2.119 329 A HA 0.011 4.345 4.320 0.023 0.000 0.216 329 A C 1.641 179.220 177.584 -0.008 0.000 1.152 329 A CA 1.548 53.579 52.037 -0.010 0.000 0.708 329 A CB -0.135 18.858 19.000 -0.011 0.000 0.805 329 A HN 0.424 nan 8.150 nan 0.000 0.460 330 D N -1.405 118.988 120.400 -0.012 0.000 2.455 330 D HA 0.261 4.915 4.640 0.023 0.000 0.228 330 D C 2.044 178.347 176.300 0.006 0.000 1.070 330 D CA 0.913 54.903 54.000 -0.017 0.000 0.881 330 D CB 0.157 40.925 40.800 -0.053 0.000 1.087 330 D HN 0.304 nan 8.370 nan 0.000 0.498 331 A N 0.334 123.163 122.820 0.015 0.000 1.968 331 A HA -0.068 4.266 4.320 0.023 0.000 0.217 331 A C 2.300 179.931 177.584 0.078 0.000 1.169 331 A CA 1.369 53.433 52.037 0.046 0.000 0.638 331 A CB -0.234 18.785 19.000 0.031 0.000 0.812 331 A HN 0.091 nan 8.150 nan 0.000 0.446 332 S N 0.261 115.986 115.700 0.041 0.000 2.368 332 S HA -0.049 4.435 4.470 0.023 0.000 0.224 332 S C -0.447 174.215 174.600 0.103 0.000 1.029 332 S CA 1.563 59.797 58.200 0.057 0.000 0.988 332 S CB -0.974 62.234 63.200 0.014 0.000 0.838 332 S HN 0.453 nan 8.310 nan 0.000 0.462 333 P HA 0.036 nan 4.420 nan 0.000 0.221 333 P C 1.141 178.482 177.300 0.069 0.000 1.150 333 P CA 0.749 63.891 63.100 0.069 0.000 0.800 333 P CB -0.025 31.700 31.700 0.041 0.000 0.787 334 L N -2.811 118.453 121.223 0.069 0.000 2.095 334 L HA -0.080 4.274 4.340 0.023 0.000 0.204 334 L C 2.293 179.190 176.870 0.045 0.000 1.080 334 L CA 1.065 55.932 54.840 0.045 0.000 0.759 334 L CB -0.777 41.305 42.059 0.038 0.000 0.914 334 L HN -0.078 nan 8.230 nan 0.000 0.439 335 F N 0.948 120.869 119.950 -0.048 0.000 2.095 335 F HA -0.283 4.257 4.527 0.022 0.000 0.298 335 F C 2.524 178.239 175.800 -0.142 0.000 1.104 335 F CA 1.528 59.478 58.000 -0.083 0.000 1.232 335 F CB -0.199 38.764 39.000 -0.062 0.000 0.987 335 F HN 0.012 nan 8.300 nan 0.000 0.475 336 A N -0.037 122.872 122.820 0.149 0.000 1.940 336 A HA -0.223 4.111 4.320 0.023 0.000 0.219 336 A C 2.270 179.810 177.584 -0.074 0.000 1.176 336 A CA 1.764 53.832 52.037 0.051 0.000 0.631 336 A CB -0.637 18.477 19.000 0.190 0.000 0.814 336 A HN 0.337 nan 8.150 nan 0.000 0.446 337 K N -0.421 119.962 120.400 -0.030 0.000 2.148 337 K HA -0.098 4.236 4.320 0.023 0.000 0.204 337 K C 1.669 178.202 176.600 -0.111 0.000 1.050 337 K CA 1.462 57.729 56.287 -0.033 0.000 0.942 337 K CB -0.368 32.129 32.500 -0.006 0.000 0.724 337 K HN 0.639 nan 8.250 nan 0.000 0.446 338 N N 0.797 119.370 118.700 -0.210 0.000 2.142 338 N HA -0.097 4.657 4.740 0.023 0.000 0.186 338 N C 1.907 177.236 175.510 -0.301 0.000 1.023 338 N CA 0.817 53.707 53.050 -0.265 0.000 0.852 338 N CB -0.062 38.173 38.487 -0.420 0.000 0.998 338 N HN 0.027 nan 8.380 nan 0.000 0.424 339 L N 0.170 121.079 121.223 -0.523 0.000 2.017 339 L HA -0.138 4.216 4.340 0.023 0.000 0.208 339 L C 2.252 178.929 176.870 -0.322 0.000 1.073 339 L CA 0.648 55.067 54.840 -0.702 0.000 0.745 339 L CB -0.491 40.531 42.059 -1.727 0.000 0.894 339 L HN 0.236 nan 8.230 nan 0.000 0.432 340 L N 0.457 121.570 121.223 -0.183 0.000 1.989 340 L HA -0.242 4.112 4.340 0.023 0.000 0.211 340 L C 2.289 179.225 176.870 0.110 0.000 1.071 340 L CA 1.898 56.851 54.840 0.188 0.000 0.749 340 L CB -0.786 41.398 42.059 0.208 0.000 0.890 340 L HN 0.257 nan 8.230 nan 0.000 0.431 341 N N -0.923 117.802 118.700 0.042 0.000 2.223 341 N HA -0.229 4.525 4.740 0.023 0.000 0.185 341 N C 1.748 177.301 175.510 0.073 0.000 1.016 341 N CA 1.576 54.650 53.050 0.040 0.000 0.863 341 N CB -0.534 37.962 38.487 0.015 0.000 0.983 341 N HN 0.490 nan 8.380 nan 0.000 0.429 342 F N 1.092 121.004 119.950 -0.063 0.000 2.234 342 F HA 0.094 4.634 4.527 0.023 0.000 0.296 342 F C 2.040 177.885 175.800 0.076 0.000 1.089 342 F CA 0.521 58.498 58.000 -0.039 0.000 1.343 342 F CB -0.217 38.700 39.000 -0.138 0.000 1.040 342 F HN -0.030 nan 8.300 nan 0.000 0.498 343 L N -0.856 120.363 121.223 -0.007 0.000 2.162 343 L HA -0.050 4.304 4.340 0.023 0.000 0.205 343 L C 2.151 179.065 176.870 0.073 0.000 1.086 343 L CA 1.437 56.292 54.840 0.026 0.000 0.778 343 L CB -0.841 41.368 42.059 0.250 0.000 0.928 343 L HN 0.061 nan 8.230 nan 0.000 0.446 344 T N 1.205 115.796 114.554 0.060 0.000 2.620 344 T HA -0.167 4.197 4.350 0.023 0.000 0.267 344 T C -0.601 174.041 174.700 -0.095 0.000 1.044 344 T CA 2.160 64.276 62.100 0.027 0.000 1.161 344 T CB -1.489 67.395 68.868 0.027 0.000 0.862 344 T HN 0.335 nan 8.240 nan 0.000 0.438 345 P HA -0.080 nan 4.420 nan 0.000 0.229 345 P C 0.845 177.762 177.300 -0.638 0.000 1.150 345 P CA 1.019 63.849 63.100 -0.451 0.000 0.765 345 P CB -0.104 31.255 31.700 -0.569 0.000 0.783 346 H N -2.903 116.107 119.070 -0.100 0.000 2.740 346 H HA 0.194 4.764 4.556 0.023 0.000 0.265 346 H C 0.307 175.612 175.328 -0.040 0.000 0.978 346 H CA 0.018 56.012 56.048 -0.089 0.000 1.198 346 H CB 0.406 30.075 29.762 -0.155 0.000 1.467 346 H HN -0.071 nan 8.280 nan 0.000 0.511 347 V N 3.520 123.464 119.914 0.049 0.000 2.390 347 V HA -0.064 4.069 4.120 0.023 0.000 0.260 347 V C 0.289 176.373 176.094 -0.016 0.000 1.043 347 V CA -0.268 62.051 62.300 0.031 0.000 1.047 347 V CB -0.029 31.823 31.823 0.048 0.000 1.066 347 V HN 0.215 nan 8.190 nan 0.000 0.481 348 D N 4.032 124.421 120.400 -0.019 0.000 2.488 348 D HA 0.021 4.675 4.640 0.023 0.000 0.238 348 D C 0.941 177.217 176.300 -0.040 0.000 1.138 348 D CA 0.482 54.466 54.000 -0.027 0.000 0.873 348 D CB 0.818 41.606 40.800 -0.020 0.000 1.183 348 D HN 0.550 nan 8.370 nan 0.000 0.458 349 K N 1.932 122.310 120.400 -0.036 0.000 2.287 349 K HA -0.016 4.318 4.320 0.023 0.000 0.199 349 K C 0.880 177.460 176.600 -0.033 0.000 1.061 349 K CA 0.209 56.474 56.287 -0.037 0.000 0.976 349 K CB 0.265 32.746 32.500 -0.031 0.000 0.898 349 K HN 0.390 nan 8.250 nan 0.000 0.492 350 D N 0.375 120.759 120.400 -0.027 0.000 2.149 350 D HA -0.108 4.546 4.640 0.023 0.000 0.198 350 D C 0.357 176.642 176.300 -0.026 0.000 0.990 350 D CA 1.149 55.135 54.000 -0.023 0.000 0.839 350 D CB 0.122 40.911 40.800 -0.019 0.000 0.948 350 D HN 0.016 nan 8.370 nan 0.000 0.460 351 T N -1.025 113.512 114.554 -0.029 0.000 2.906 351 T HA 0.435 4.799 4.350 0.023 0.000 0.295 351 T C -1.371 173.302 174.700 -0.044 0.000 1.061 351 T CA -1.049 61.032 62.100 -0.032 0.000 1.000 351 T CB 1.438 70.290 68.868 -0.025 0.000 1.103 351 T HN 0.023 nan 8.240 nan 0.000 0.486 352 K N 1.278 121.643 120.400 -0.059 0.000 2.521 352 K HA 0.721 5.055 4.320 0.023 0.000 0.248 352 K C -0.664 175.871 176.600 -0.109 0.000 0.978 352 K CA -0.648 55.587 56.287 -0.087 0.000 0.947 352 K CB 1.624 34.062 32.500 -0.104 0.000 1.165 352 K HN 0.515 nan 8.250 nan 0.000 0.445 353 T N 1.875 116.370 114.554 -0.098 0.000 2.665 353 T HA 0.342 4.706 4.350 0.023 0.000 0.303 353 T C -2.055 172.612 174.700 -0.056 0.000 1.334 353 T CA -0.808 61.237 62.100 -0.092 0.000 1.011 353 T CB 1.225 70.065 68.868 -0.047 0.000 1.573 353 T HN 0.474 nan 8.240 nan 0.000 0.492 354 L N 2.901 124.120 121.223 -0.007 0.000 2.277 354 L HA 0.764 5.118 4.340 0.023 0.000 0.284 354 L C -1.309 175.593 176.870 0.054 0.000 1.028 354 L CA -0.321 54.554 54.840 0.058 0.000 0.835 354 L CB 0.687 42.827 42.059 0.135 0.000 1.215 354 L HN 0.437 nan 8.230 nan 0.000 0.425 355 V N 6.043 125.989 119.914 0.054 0.000 2.357 355 V HA 0.373 4.507 4.120 0.023 0.000 0.281 355 V C 0.085 176.206 176.094 0.045 0.000 1.015 355 V CA -0.702 61.625 62.300 0.045 0.000 0.827 355 V CB 1.380 33.225 31.823 0.038 0.000 1.018 355 V HN 0.624 nan 8.190 nan 0.000 0.432 356 M N 5.208 124.785 119.600 -0.038 0.000 2.350 356 M HA 0.201 4.695 4.480 0.023 0.000 0.338 356 M C 0.576 176.832 176.300 -0.072 0.000 1.559 356 M CA -0.011 55.139 55.300 -0.249 0.000 1.217 356 M CB 0.095 32.516 32.600 -0.299 0.000 1.808 356 M HN 0.631 nan 8.290 nan 0.000 0.458 357 K N 3.825 124.274 120.400 0.081 0.000 2.395 357 K HA 0.104 4.438 4.320 0.023 0.000 0.283 357 K C 0.501 177.135 176.600 0.058 0.000 1.068 357 K CA -0.089 56.255 56.287 0.096 0.000 1.039 357 K CB 0.370 32.954 32.500 0.141 0.000 0.924 357 K HN 0.657 nan 8.250 nan 0.000 0.468 358 L N 1.964 123.216 121.223 0.047 0.000 2.362 358 L HA -0.160 4.194 4.340 0.023 0.000 0.219 358 L C 1.357 178.260 176.870 0.055 0.000 1.134 358 L CA 1.070 55.941 54.840 0.051 0.000 0.807 358 L CB -0.452 41.632 42.059 0.042 0.000 0.927 358 L HN 0.653 nan 8.230 nan 0.000 0.447 359 E N -0.549 119.684 120.200 0.054 0.000 2.274 359 E HA -0.109 4.255 4.350 0.023 0.000 0.194 359 E C 0.702 177.339 176.600 0.061 0.000 0.996 359 E CA 0.276 56.706 56.400 0.049 0.000 0.840 359 E CB -0.183 29.541 29.700 0.040 0.000 0.772 359 E HN 0.219 nan 8.360 nan 0.000 0.491 360 D N 0.830 121.278 120.400 0.081 0.000 2.412 360 D HA -0.055 4.599 4.640 0.023 0.000 0.257 360 D C 0.298 176.661 176.300 0.104 0.000 1.217 360 D CA 0.152 54.212 54.000 0.101 0.000 0.897 360 D CB 0.754 41.653 40.800 0.165 0.000 1.132 360 D HN 0.010 nan 8.370 nan 0.000 0.493 361 E N 0.993 121.248 120.200 0.092 0.000 2.171 361 E HA -0.193 4.171 4.350 0.023 0.000 0.197 361 E C 1.925 178.600 176.600 0.126 0.000 0.997 361 E CA 1.726 58.182 56.400 0.093 0.000 0.810 361 E CB -0.050 29.694 29.700 0.073 0.000 0.738 361 E HN 0.647 nan 8.360 nan 0.000 0.467 362 T N -2.393 112.261 114.554 0.166 0.000 3.055 362 T HA 0.002 4.366 4.350 0.023 0.000 0.265 362 T C 1.773 176.691 174.700 0.362 0.000 1.111 362 T CA 0.671 62.923 62.100 0.254 0.000 1.118 362 T CB -0.051 69.026 68.868 0.347 0.000 0.909 362 T HN -0.005 nan 8.240 nan 0.000 0.501 363 V N 2.067 122.136 119.914 0.260 0.000 2.492 363 V HA -0.023 4.111 4.120 0.023 0.000 0.241 363 V C 3.108 179.342 176.094 0.233 0.000 1.041 363 V CA 1.401 63.867 62.300 0.276 0.000 1.057 363 V CB -0.417 31.461 31.823 0.091 0.000 0.711 363 V HN 0.696 nan 8.190 nan 0.000 0.468 364 S N 1.440 117.223 115.700 0.139 0.000 2.383 364 S HA -0.124 4.360 4.470 0.023 0.000 0.229 364 S C 2.019 176.657 174.600 0.063 0.000 1.030 364 S CA 1.650 59.897 58.200 0.078 0.000 1.002 364 S CB -0.907 62.334 63.200 0.068 0.000 0.829 364 S HN 0.549 nan 8.310 nan 0.000 0.467 365 G N 1.421 110.286 108.800 0.107 0.000 2.430 365 G HA2 -0.034 3.940 3.960 0.023 0.000 0.216 365 G HA3 -0.034 3.940 3.960 0.023 0.000 0.216 365 G C 1.648 176.615 174.900 0.111 0.000 1.146 365 G CA 1.247 46.419 45.100 0.120 0.000 0.793 365 G HN 0.715 nan 8.290 nan 0.000 0.537 366 T N -3.021 111.594 114.554 0.102 0.000 3.044 366 T HA 0.050 4.414 4.350 0.023 0.000 0.255 366 T C 1.361 176.083 174.700 0.036 0.000 1.073 366 T CA 0.190 62.326 62.100 0.060 0.000 1.125 366 T CB -0.564 68.295 68.868 -0.014 0.000 0.908 366 T HN 0.103 nan 8.240 nan 0.000 0.480 367 C N 3.803 123.115 119.300 0.019 0.000 2.651 367 C HA 0.513 4.987 4.460 0.023 0.000 0.410 367 C C 1.901 176.669 174.990 -0.370 0.000 1.372 367 C CA -0.211 58.628 59.018 -0.298 0.000 1.707 367 C CB -0.766 26.776 27.740 -0.331 0.000 2.501 367 C HN 0.540 nan 8.230 nan 0.000 0.598 368 V N 3.228 122.959 119.914 -0.305 0.000 3.645 368 V HA 0.380 4.514 4.120 0.023 0.000 0.275 368 V C 0.607 176.596 176.094 -0.175 0.000 1.356 368 V CA 0.624 62.785 62.300 -0.232 0.000 1.051 368 V CB -0.334 31.465 31.823 -0.040 0.000 0.828 368 V HN 0.868 nan 8.190 nan 0.000 0.441 369 T N 0.902 115.329 114.554 -0.212 0.000 3.097 369 T HA 0.547 4.911 4.350 0.023 0.000 0.332 369 T C -1.464 173.123 174.700 -0.187 0.000 1.269 369 T CA -0.504 61.505 62.100 -0.151 0.000 1.076 369 T CB 2.036 70.849 68.868 -0.092 0.000 1.209 369 T HN 0.582 nan 8.240 nan 0.000 0.474 370 R N 3.687 124.109 120.500 -0.130 0.000 2.512 370 R HA 0.351 4.705 4.340 0.023 0.000 0.291 370 R C -1.115 175.153 176.300 -0.054 0.000 1.097 370 R CA -0.347 55.687 56.100 -0.109 0.000 0.940 370 R CB 0.707 30.939 30.300 -0.114 0.000 1.198 370 R HN 0.856 nan 8.270 nan 0.000 0.429 371 D N 3.830 124.209 120.400 -0.034 0.000 2.803 371 D HA -0.191 4.463 4.640 0.023 0.000 0.233 371 D C 0.734 177.025 176.300 -0.015 0.000 1.182 371 D CA 1.865 55.857 54.000 -0.015 0.000 0.726 371 D CB -0.854 39.943 40.800 -0.007 0.000 0.987 371 D HN 1.106 nan 8.370 nan 0.000 0.412 372 G N -1.148 107.643 108.800 -0.016 0.000 2.212 372 G HA2 -0.132 3.842 3.960 0.023 0.000 0.266 372 G HA3 -0.132 3.842 3.960 0.023 0.000 0.266 372 G C 0.354 175.245 174.900 -0.015 0.000 0.978 372 G CA 0.707 45.800 45.100 -0.012 0.000 0.632 372 G HN 1.316 nan 8.290 nan 0.000 0.537 373 A N -0.153 122.652 122.820 -0.024 0.000 2.342 373 A HA 0.818 5.151 4.320 0.023 0.000 0.323 373 A C -0.001 177.561 177.584 -0.037 0.000 1.125 373 A CA -0.645 51.377 52.037 -0.024 0.000 0.785 373 A CB 1.064 20.050 19.000 -0.022 0.000 1.221 373 A HN 0.613 nan 8.150 nan 0.000 0.463 374 I N 2.403 122.957 120.570 -0.026 0.000 2.395 374 I HA 0.353 4.537 4.170 0.023 0.000 0.289 374 I C -0.263 175.838 176.117 -0.028 0.000 1.023 374 I CA -0.544 60.740 61.300 -0.027 0.000 1.350 374 I CB 1.684 39.683 38.000 -0.002 0.000 1.409 374 I HN 0.480 nan 8.210 nan 0.000 0.507 375 V N 3.389 123.266 119.914 -0.063 0.000 2.325 375 V HA 0.438 4.572 4.120 0.023 0.000 0.280 375 V C 0.144 176.205 176.094 -0.055 0.000 1.016 375 V CA -0.304 61.949 62.300 -0.078 0.000 0.818 375 V CB 0.283 32.017 31.823 -0.148 0.000 1.019 375 V HN 1.101 nan 8.190 nan 0.000 0.434 376 H N 3.491 122.551 119.070 -0.016 0.000 3.045 376 H HA -0.073 4.497 4.556 0.023 0.000 0.273 376 H C -1.913 173.407 175.328 -0.013 0.000 1.289 376 H CA 0.257 56.298 56.048 -0.011 0.000 1.134 376 H CB -2.020 27.738 29.762 -0.008 0.000 1.290 376 H HN 0.592 nan 8.280 nan 0.000 0.387 377 P HA 0.275 nan 4.420 nan 0.000 0.234 377 P C 0.522 177.813 177.300 -0.015 0.000 1.167 377 P CA 1.307 64.443 63.100 0.060 0.000 0.763 377 P CB 0.301 32.032 31.700 0.051 0.000 0.835 378 A N 0.000 122.811 122.820 -0.015 0.000 2.254 378 A HA 0.000 4.334 4.320 0.023 0.000 0.244 378 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 378 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486