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 1zge_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.330 175.328 0.004 0.000 0.993 4 H CA 0.000 56.051 56.048 0.006 0.000 1.023 4 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 5 W N 1.731 123.077 121.300 0.076 0.000 2.137 5 W HA 0.618 5.297 4.660 0.032 0.000 0.344 5 W C -0.517 175.969 176.519 -0.055 0.000 1.286 5 W CA 0.459 57.811 57.345 0.012 0.000 1.240 5 W CB 0.911 30.204 29.460 -0.277 0.000 1.141 5 W HN 0.529 nan 8.180 nan 0.000 0.579 6 G N 1.318 110.260 108.800 0.237 0.000 2.694 6 G HA2 0.351 4.332 3.960 0.034 0.000 0.246 6 G HA3 0.351 4.332 3.960 0.034 0.000 0.246 6 G C -1.625 173.253 174.900 -0.036 0.000 1.205 6 G CA -0.660 44.368 45.100 -0.119 0.000 0.891 6 G HN 0.463 nan 8.290 nan 0.000 0.515 7 Y N 0.827 121.110 120.300 -0.028 0.000 2.588 7 Y HA 0.437 5.008 4.550 0.035 0.000 0.247 7 Y C 1.649 177.487 175.900 -0.103 0.000 1.157 7 Y CA -0.100 57.988 58.100 -0.019 0.000 1.215 7 Y CB 1.041 39.477 38.460 -0.040 0.000 1.245 7 Y HN 0.643 nan 8.280 nan 0.000 0.534 8 G N 0.285 109.076 108.800 -0.014 0.000 2.563 8 G HA2 0.349 4.329 3.960 0.034 0.000 0.283 8 G HA3 0.349 4.329 3.960 0.034 0.000 0.283 8 G C 1.232 176.090 174.900 -0.070 0.000 1.309 8 G CA 0.297 45.374 45.100 -0.039 0.000 1.022 8 G HN 0.193 nan 8.290 nan 0.000 0.501 9 K N -1.325 118.993 120.400 -0.135 0.000 2.097 9 K HA -0.102 4.238 4.320 0.034 0.000 0.206 9 K C 1.909 178.308 176.600 -0.334 0.000 1.049 9 K CA 2.007 58.141 56.287 -0.256 0.000 0.933 9 K CB -0.876 31.346 32.500 -0.462 0.000 0.717 9 K HN 0.701 nan 8.250 nan 0.000 0.442 10 H N -0.686 118.289 119.070 -0.158 0.000 2.551 10 H HA 0.068 4.644 4.556 0.034 0.000 0.271 10 H C 0.542 175.415 175.328 -0.759 0.000 0.984 10 H CA 0.876 56.675 56.048 -0.415 0.000 1.164 10 H CB 0.590 30.233 29.762 -0.198 0.000 1.437 10 H HN 0.735 nan 8.280 nan 0.000 0.550 11 N N -0.150 118.345 118.700 -0.341 0.000 2.081 11 N HA 0.047 4.807 4.740 0.034 0.000 0.230 11 N C 0.809 176.433 175.510 0.190 0.000 1.351 11 N CA 0.040 53.054 53.050 -0.060 0.000 0.840 11 N CB -0.065 38.472 38.487 0.082 0.000 1.189 11 N HN 0.045 nan 8.380 nan 0.000 0.503 12 G N 1.248 110.105 108.800 0.096 0.000 2.588 12 G HA2 0.321 4.301 3.960 0.034 0.000 0.278 12 G HA3 0.321 4.301 3.960 0.034 0.000 0.278 12 G C -1.523 172.988 174.900 -0.648 0.000 1.307 12 G CA -1.105 43.941 45.100 -0.090 0.000 1.016 12 G HN -0.076 nan 8.290 nan 0.000 0.503 13 P HA -0.102 nan 4.420 nan 0.000 0.218 13 P C 1.476 178.279 177.300 -0.828 0.000 1.146 13 P CA 1.004 62.974 63.100 -1.884 0.000 0.813 13 P CB 0.248 31.236 31.700 -1.186 0.000 0.778 14 E N -1.809 118.113 120.200 -0.463 0.000 2.418 14 E HA -0.128 4.242 4.350 0.034 0.000 0.197 14 E C 1.531 177.997 176.600 -0.223 0.000 1.026 14 E CA 0.884 57.098 56.400 -0.309 0.000 0.862 14 E CB -0.681 28.823 29.700 -0.327 0.000 0.799 14 E HN 0.569 nan 8.360 nan 0.000 0.518 15 H N -2.150 116.894 119.070 -0.044 0.000 2.654 15 H HA 0.027 4.603 4.556 0.034 0.000 0.264 15 H C 1.211 176.663 175.328 0.207 0.000 0.954 15 H CA -0.023 56.086 56.048 0.102 0.000 1.199 15 H CB 0.137 29.972 29.762 0.121 0.000 1.446 15 H HN 0.191 nan 8.280 nan 0.000 0.516 16 W N 2.133 123.533 121.300 0.167 0.000 2.350 16 W HA -0.145 4.535 4.660 0.033 0.000 0.289 16 W C 2.383 178.983 176.519 0.135 0.000 1.215 16 W CA 1.367 58.794 57.345 0.135 0.000 1.236 16 W CB -1.169 28.290 29.460 -0.001 0.000 1.130 16 W HN 0.579 nan 8.180 nan 0.000 0.541 17 H N -1.028 118.208 119.070 0.276 0.000 2.489 17 H HA -0.017 4.559 4.556 0.034 0.000 0.293 17 H C 1.881 177.276 175.328 0.110 0.000 1.066 17 H CA 1.763 57.912 56.048 0.168 0.000 1.305 17 H CB -0.557 29.255 29.762 0.083 0.000 1.386 17 H HN 0.020 nan 8.280 nan 0.000 0.551 18 K N 0.187 120.245 120.400 -0.569 0.000 2.026 18 K HA -0.120 4.220 4.320 0.034 0.000 0.208 18 K C 1.311 177.779 176.600 -0.220 0.000 1.048 18 K CA 1.602 57.660 56.287 -0.382 0.000 0.929 18 K CB 0.072 32.378 32.500 -0.322 0.000 0.713 18 K HN 0.358 nan 8.250 nan 0.000 0.439 19 D N -0.770 119.493 120.400 -0.229 0.000 2.305 19 D HA 0.010 4.670 4.640 0.034 0.000 0.206 19 D C -0.270 175.519 176.300 -0.851 0.000 0.974 19 D CA 0.761 54.431 54.000 -0.551 0.000 0.871 19 D CB 0.360 40.723 40.800 -0.729 0.000 0.947 19 D HN 0.048 nan 8.370 nan 0.000 0.516 20 F N 0.432 120.352 119.950 -0.051 0.000 2.686 20 F HA 0.275 4.824 4.527 0.035 0.000 0.365 20 F C -1.697 174.115 175.800 0.020 0.000 1.196 20 F CA -1.889 56.084 58.000 -0.045 0.000 1.198 20 F CB 1.815 40.746 39.000 -0.115 0.000 1.454 20 F HN -0.227 nan 8.300 nan 0.000 0.539 21 P HA -0.170 nan 4.420 nan 0.000 0.221 21 P C 1.883 179.259 177.300 0.128 0.000 1.145 21 P CA 1.222 64.395 63.100 0.122 0.000 0.795 21 P CB 0.650 32.387 31.700 0.062 0.000 0.775 22 I N -0.495 120.148 120.570 0.122 0.000 2.850 22 I HA -0.200 3.990 4.170 0.034 0.000 0.266 22 I C 1.995 178.179 176.117 0.111 0.000 1.257 22 I CA 0.587 61.947 61.300 0.100 0.000 1.465 22 I CB -0.240 37.811 38.000 0.086 0.000 1.091 22 I HN -0.109 nan 8.210 nan 0.000 0.467 23 A N 0.488 123.401 122.820 0.155 0.000 2.042 23 A HA -0.236 4.104 4.320 0.034 0.000 0.222 23 A C 1.934 179.581 177.584 0.105 0.000 1.167 23 A CA 1.566 53.700 52.037 0.162 0.000 0.649 23 A CB -0.336 18.816 19.000 0.254 0.000 0.809 23 A HN 0.467 nan 8.150 nan 0.000 0.457 24 K N -0.268 120.184 120.400 0.086 0.000 2.576 24 K HA 0.259 4.600 4.320 0.034 0.000 0.209 24 K C 0.859 177.481 176.600 0.037 0.000 1.049 24 K CA 0.074 56.383 56.287 0.036 0.000 1.140 24 K CB 0.604 33.106 32.500 0.004 0.000 0.871 24 K HN 0.392 nan 8.250 nan 0.000 0.479 25 G N 0.744 109.576 108.800 0.054 0.000 2.611 25 G HA2 -0.020 3.960 3.960 0.034 0.000 0.273 25 G HA3 -0.020 3.960 3.960 0.034 0.000 0.273 25 G C 0.508 175.437 174.900 0.049 0.000 1.305 25 G CA -0.315 44.816 45.100 0.052 0.000 1.010 25 G HN 0.104 nan 8.290 nan 0.000 0.509 26 E N -0.712 119.519 120.200 0.052 0.000 2.474 26 E HA 0.011 4.382 4.350 0.034 0.000 0.194 26 E C 1.270 177.915 176.600 0.075 0.000 1.041 26 E CA 0.232 56.663 56.400 0.052 0.000 0.874 26 E CB 0.374 30.102 29.700 0.046 0.000 0.914 26 E HN 0.647 nan 8.360 nan 0.000 0.498 27 R N 0.294 120.850 120.500 0.093 0.000 2.647 27 R HA 0.239 4.599 4.340 0.034 0.000 0.295 27 R C -0.258 176.142 176.300 0.166 0.000 1.267 27 R CA -0.403 55.780 56.100 0.139 0.000 1.386 27 R CB 0.246 30.629 30.300 0.140 0.000 1.309 27 R HN -0.244 nan 8.270 nan 0.000 0.692 28 Q N 0.896 120.777 119.800 0.135 0.000 2.306 28 Q HA 0.390 4.751 4.340 0.034 0.000 0.241 28 Q C -0.475 175.614 176.000 0.148 0.000 0.948 28 Q CA -0.137 55.745 55.803 0.132 0.000 0.886 28 Q CB 2.099 30.890 28.738 0.087 0.000 1.227 28 Q HN 0.360 nan 8.270 nan 0.000 0.457 29 S N 2.240 118.019 115.700 0.132 0.000 2.566 29 S HA 0.651 5.141 4.470 0.034 0.000 0.298 29 S C -2.337 172.222 174.600 -0.068 0.000 1.083 29 S CA -1.131 57.081 58.200 0.020 0.000 0.978 29 S CB 2.068 65.258 63.200 -0.016 0.000 1.073 29 S HN 0.445 nan 8.310 nan 0.000 0.491 30 P HA 0.510 nan 4.420 nan 0.000 0.282 30 P C -0.973 176.137 177.300 -0.317 0.000 1.287 30 P CA -0.482 62.254 63.100 -0.608 0.000 0.792 30 P CB 0.643 31.802 31.700 -0.902 0.000 1.163 31 V N -4.052 115.675 119.914 -0.311 0.000 3.102 31 V HA 0.554 4.694 4.120 0.034 0.000 0.312 31 V C -0.668 175.353 176.094 -0.122 0.000 1.135 31 V CA -1.106 61.065 62.300 -0.214 0.000 1.022 31 V CB 1.462 33.055 31.823 -0.384 0.000 1.056 31 V HN 0.416 nan 8.190 nan 0.000 0.436 32 D N 1.194 121.521 120.400 -0.122 0.000 2.351 32 D HA 0.395 5.056 4.640 0.034 0.000 0.251 32 D C -0.286 175.913 176.300 -0.168 0.000 1.137 32 D CA -0.062 53.875 54.000 -0.104 0.000 0.879 32 D CB 0.832 41.577 40.800 -0.092 0.000 1.181 32 D HN 0.635 nan 8.370 nan 0.000 0.448 33 I N 3.270 123.718 120.570 -0.203 0.000 2.287 33 I HA 0.130 4.320 4.170 0.034 0.000 0.290 33 I C -0.027 175.885 176.117 -0.340 0.000 1.069 33 I CA -0.469 60.611 61.300 -0.368 0.000 1.237 33 I CB 0.878 38.496 38.000 -0.636 0.000 1.418 33 I HN 0.399 nan 8.210 nan 0.000 0.481 34 D N 4.318 124.575 120.400 -0.239 0.000 2.352 34 D HA 0.042 4.703 4.640 0.034 0.000 0.245 34 D C 1.573 177.780 176.300 -0.154 0.000 1.224 34 D CA -0.136 53.780 54.000 -0.141 0.000 0.879 34 D CB 1.002 41.765 40.800 -0.063 0.000 1.057 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 0.644 115.090 114.554 -0.180 0.000 2.962 35 T HA -0.188 4.182 4.350 0.034 0.000 0.270 35 T C 1.317 175.930 174.700 -0.145 0.000 1.088 35 T CA 1.132 63.141 62.100 -0.152 0.000 1.127 35 T CB -0.309 68.485 68.868 -0.123 0.000 0.883 35 T HN 0.501 nan 8.240 nan 0.000 0.493 36 H N 0.199 119.288 119.070 0.031 0.000 2.535 36 H HA 0.227 4.804 4.556 0.035 0.000 0.273 36 H C 2.062 177.403 175.328 0.021 0.000 0.983 36 H CA 1.225 57.294 56.048 0.036 0.000 1.238 36 H CB 0.241 30.016 29.762 0.022 0.000 1.412 36 H HN 0.361 nan 8.280 nan 0.000 0.562 37 T N -0.367 114.238 114.554 0.085 0.000 3.037 37 T HA 0.255 4.625 4.350 0.034 0.000 0.252 37 T C 1.087 175.804 174.700 0.029 0.000 1.073 37 T CA 0.339 62.466 62.100 0.045 0.000 1.091 37 T CB 0.065 68.942 68.868 0.015 0.000 0.935 37 T HN 0.339 nan 8.240 nan 0.000 0.488 38 A N 2.092 124.925 122.820 0.023 0.000 2.488 38 A HA 0.416 4.757 4.320 0.034 0.000 0.249 38 A C 0.244 177.862 177.584 0.057 0.000 1.083 38 A CA -0.005 52.067 52.037 0.058 0.000 0.768 38 A CB 0.115 19.191 19.000 0.127 0.000 1.017 38 A HN 0.296 nan 8.150 nan 0.000 0.496 39 K N 2.220 122.646 120.400 0.042 0.000 2.244 39 K HA 0.335 4.676 4.320 0.034 0.000 0.260 39 K C -0.953 175.643 176.600 -0.007 0.000 0.951 39 K CA -0.671 55.630 56.287 0.023 0.000 0.826 39 K CB 0.824 33.334 32.500 0.017 0.000 1.108 39 K HN 0.678 nan 8.250 nan 0.000 0.433 40 Y N 3.005 123.216 120.300 -0.148 0.000 2.717 40 Y HA -0.045 4.525 4.550 0.033 0.000 0.330 40 Y C -0.448 175.384 175.900 -0.112 0.000 1.217 40 Y CA 0.416 58.399 58.100 -0.195 0.000 1.506 40 Y CB 0.483 38.835 38.460 -0.180 0.000 1.268 40 Y HN 0.546 nan 8.280 nan 0.000 0.561 41 D N 8.744 128.688 120.400 -0.759 0.000 2.461 41 D HA 0.280 4.940 4.640 0.034 0.000 0.240 41 D C -2.120 173.660 176.300 -0.867 0.000 1.094 41 D CA -2.439 51.196 54.000 -0.609 0.000 0.868 41 D CB 1.550 42.187 40.800 -0.271 0.000 1.062 41 D HN 0.377 nan 8.370 nan 0.000 0.530 42 P HA -0.081 nan 4.420 nan 0.000 0.230 42 P C 0.964 178.131 177.300 -0.221 0.000 1.158 42 P CA 0.453 63.255 63.100 -0.497 0.000 0.769 42 P CB 0.197 31.768 31.700 -0.215 0.000 0.807 43 S N -1.106 114.477 115.700 -0.196 0.000 2.562 43 S HA 0.037 4.527 4.470 0.034 0.000 0.221 43 S C 0.923 175.483 174.600 -0.067 0.000 0.975 43 S CA -0.235 57.907 58.200 -0.097 0.000 0.918 43 S CB -1.106 62.051 63.200 -0.072 0.000 0.772 43 S HN 0.039 nan 8.310 nan 0.000 0.531 44 L N 2.161 123.328 121.223 -0.094 0.000 2.453 44 L HA 0.303 4.664 4.340 0.034 0.000 0.272 44 L C 0.581 177.459 176.870 0.013 0.000 1.182 44 L CA -0.272 54.560 54.840 -0.014 0.000 0.858 44 L CB 0.414 42.476 42.059 0.005 0.000 1.120 44 L HN 0.077 nan 8.230 nan 0.000 0.474 45 K N 3.035 123.457 120.400 0.036 0.000 2.132 45 K HA 0.464 4.805 4.320 0.034 0.000 0.241 45 K C -2.251 174.383 176.600 0.056 0.000 1.000 45 K CA -2.272 54.033 56.287 0.031 0.000 0.911 45 K CB 0.407 32.913 32.500 0.011 0.000 1.093 45 K HN 0.169 nan 8.250 nan 0.000 0.460 46 P HA -0.019 nan 4.420 nan 0.000 0.264 46 P C -0.404 176.912 177.300 0.027 0.000 1.183 46 P CA -0.257 62.870 63.100 0.044 0.000 0.763 46 P CB 0.326 32.034 31.700 0.014 0.000 0.807 47 L N 3.145 124.397 121.223 0.048 0.000 2.397 47 L HA 0.383 4.744 4.340 0.034 0.000 0.271 47 L C 0.208 177.024 176.870 -0.090 0.000 1.148 47 L CA 0.536 55.346 54.840 -0.049 0.000 0.825 47 L CB 0.703 42.713 42.059 -0.082 0.000 1.117 47 L HN 0.262 nan 8.230 nan 0.000 0.456 48 S N 4.101 119.717 115.700 -0.141 0.000 2.707 48 S HA 0.628 5.118 4.470 0.034 0.000 0.312 48 S C -1.204 173.262 174.600 -0.224 0.000 1.116 48 S CA -0.660 57.451 58.200 -0.148 0.000 1.078 48 S CB 0.771 63.907 63.200 -0.107 0.000 0.997 48 S HN 0.373 nan 8.310 nan 0.000 0.477 49 V N 5.042 124.791 119.914 -0.276 0.000 2.293 49 V HA 0.457 4.598 4.120 0.034 0.000 0.275 49 V C -0.146 175.692 176.094 -0.426 0.000 1.021 49 V CA -0.589 61.430 62.300 -0.469 0.000 0.815 49 V CB 1.100 32.575 31.823 -0.580 0.000 1.025 49 V HN 0.861 nan 8.190 nan 0.000 0.448 50 S N 4.804 120.324 115.700 -0.300 0.000 2.426 50 S HA 0.457 4.947 4.470 0.034 0.000 0.236 50 S C -0.200 174.455 174.600 0.092 0.000 1.368 50 S CA -0.369 57.769 58.200 -0.104 0.000 1.154 50 S CB 0.137 63.307 63.200 -0.050 0.000 1.037 50 S HN 0.643 nan 8.310 nan 0.000 0.481 51 Y N 1.608 121.890 120.300 -0.030 0.000 2.584 51 Y HA 0.132 4.705 4.550 0.039 0.000 0.254 51 Y C 1.789 177.686 175.900 -0.006 0.000 1.177 51 Y CA -1.341 56.744 58.100 -0.025 0.000 1.216 51 Y CB -0.140 38.301 38.460 -0.032 0.000 1.172 51 Y HN 0.581 nan 8.280 nan 0.000 0.529 52 D N -0.575 119.906 120.400 0.134 0.000 2.312 52 D HA -0.113 4.547 4.640 0.034 0.000 0.211 52 D C 1.285 177.629 176.300 0.073 0.000 0.964 52 D CA 1.090 55.139 54.000 0.081 0.000 0.877 52 D CB -0.114 40.712 40.800 0.043 0.000 0.924 52 D HN 0.400 nan 8.370 nan 0.000 0.515 53 Q N 0.421 120.269 119.800 0.079 0.000 2.212 53 Q HA 0.596 4.956 4.340 0.034 0.000 0.213 53 Q C 0.969 177.026 176.000 0.095 0.000 0.874 53 Q CA 0.209 56.055 55.803 0.072 0.000 0.965 53 Q CB -0.453 28.319 28.738 0.057 0.000 1.074 53 Q HN 0.566 nan 8.270 nan 0.000 0.473 54 A N 0.959 123.849 122.820 0.115 0.000 2.477 54 A HA 0.523 4.864 4.320 0.034 0.000 0.246 54 A C 0.230 177.971 177.584 0.262 0.000 1.078 54 A CA 0.374 52.509 52.037 0.163 0.000 0.770 54 A CB 0.331 19.370 19.000 0.066 0.000 1.011 54 A HN 0.374 nan 8.150 nan 0.000 0.494 55 T N 2.486 117.237 114.554 0.328 0.000 2.912 55 T HA 0.450 4.820 4.350 0.034 0.000 0.326 55 T C 0.322 175.108 174.700 0.144 0.000 1.080 55 T CA -0.148 62.078 62.100 0.209 0.000 1.000 55 T CB 0.601 69.540 68.868 0.119 0.000 1.008 55 T HN 0.926 nan 8.240 nan 0.000 0.473 56 S N 3.198 118.846 115.700 -0.086 0.000 2.585 56 S HA 0.504 4.994 4.470 0.034 0.000 0.273 56 S C 0.737 175.200 174.600 -0.228 0.000 1.339 56 S CA -0.753 57.121 58.200 -0.544 0.000 1.028 56 S CB 0.745 63.642 63.200 -0.506 0.000 0.906 56 S HN 0.620 nan 8.310 nan 0.000 0.528 57 L N 0.129 121.226 121.223 -0.209 0.000 2.713 57 L HA 0.494 4.854 4.340 0.034 0.000 0.223 57 L C 1.068 177.918 176.870 -0.033 0.000 1.040 57 L CA -0.083 54.707 54.840 -0.082 0.000 0.894 57 L CB 0.259 42.285 42.059 -0.053 0.000 1.361 57 L HN 0.747 nan 8.230 nan 0.000 0.490 58 R N -0.052 120.422 120.500 -0.043 0.000 2.716 58 R HA 0.568 4.928 4.340 0.034 0.000 0.271 58 R C -2.111 174.143 176.300 -0.078 0.000 1.028 58 R CA -0.567 55.524 56.100 -0.014 0.000 0.883 58 R CB 2.808 33.084 30.300 -0.040 0.000 1.250 58 R HN -0.010 nan 8.270 nan 0.000 0.465 59 I N 3.056 123.547 120.570 -0.133 0.000 2.545 59 I HA 0.517 4.707 4.170 0.034 0.000 0.292 59 I C -1.858 174.161 176.117 -0.163 0.000 1.040 59 I CA -1.131 60.018 61.300 -0.253 0.000 1.068 59 I CB 1.921 39.581 38.000 -0.565 0.000 1.251 59 I HN 0.599 nan 8.210 nan 0.000 0.424 60 L N 7.678 128.838 121.223 -0.106 0.000 2.436 60 L HA 0.523 4.884 4.340 0.034 0.000 0.268 60 L C -1.381 175.481 176.870 -0.012 0.000 0.974 60 L CA -0.298 54.502 54.840 -0.066 0.000 0.826 60 L CB 1.745 43.767 42.059 -0.062 0.000 1.291 60 L HN 0.606 nan 8.230 nan 0.000 0.406 61 N N 2.829 121.512 118.700 -0.028 0.000 2.420 61 N HA 0.172 4.933 4.740 0.034 0.000 0.249 61 N C -0.163 175.314 175.510 -0.056 0.000 1.033 61 N CA -0.194 52.856 53.050 0.000 0.000 0.944 61 N CB 0.764 39.243 38.487 -0.014 0.000 1.113 61 N HN 0.777 nan 8.380 nan 0.000 0.502 62 N N 2.993 121.637 118.700 -0.093 0.000 2.268 62 N HA 0.151 4.911 4.740 0.034 0.000 0.204 62 N C 1.049 176.281 175.510 -0.464 0.000 1.124 62 N CA 0.279 53.199 53.050 -0.218 0.000 0.838 62 N CB 0.016 38.395 38.487 -0.179 0.000 0.994 62 N HN 0.636 nan 8.380 nan 0.000 0.489 63 G N -0.229 108.407 108.800 -0.274 0.000 2.205 63 G HA2 -0.361 3.620 3.960 0.034 0.000 0.261 63 G HA3 -0.361 3.620 3.960 0.034 0.000 0.261 63 G C 0.576 175.439 174.900 -0.062 0.000 0.980 63 G CA 0.832 45.808 45.100 -0.208 0.000 0.632 63 G HN 0.675 nan 8.290 nan 0.000 0.533 64 H N -0.779 118.387 119.070 0.161 0.000 2.735 64 H HA 0.702 5.279 4.556 0.035 0.000 0.250 64 H C 1.280 176.711 175.328 0.171 0.000 0.948 64 H CA 0.643 56.850 56.048 0.265 0.000 1.137 64 H CB 0.585 30.490 29.762 0.237 0.000 1.440 64 H HN 0.966 nan 8.280 nan 0.000 0.444 65 A N 0.786 123.686 122.820 0.135 0.000 2.806 65 A HA 0.535 4.875 4.320 0.034 0.000 0.310 65 A C -1.863 175.801 177.584 0.132 0.000 1.169 65 A CA -0.715 51.358 52.037 0.059 0.000 0.621 65 A CB 0.454 19.409 19.000 -0.075 0.000 1.412 65 A HN 0.207 nan 8.150 nan 0.000 0.576 66 F N -0.049 119.977 119.950 0.126 0.000 2.540 66 F HA 0.811 5.360 4.527 0.036 0.000 0.317 66 F C -0.893 174.903 175.800 -0.007 0.000 1.104 66 F CA -1.321 56.674 58.000 -0.008 0.000 0.913 66 F CB 1.325 40.263 39.000 -0.103 0.000 1.170 66 F HN 0.246 nan 8.300 nan 0.000 0.450 67 N N 2.372 121.109 118.700 0.061 0.000 2.408 67 N HA 0.425 5.185 4.740 0.034 0.000 0.280 67 N C -1.198 174.224 175.510 -0.146 0.000 1.002 67 N CA -0.608 52.414 53.050 -0.047 0.000 0.907 67 N CB 2.405 40.862 38.487 -0.051 0.000 1.161 67 N HN 0.551 nan 8.380 nan 0.000 0.488 68 V N 2.571 122.256 119.914 -0.383 0.000 2.368 68 V HA 0.181 4.321 4.120 0.034 0.000 0.266 68 V C 0.405 176.265 176.094 -0.389 0.000 1.045 68 V CA -0.446 61.511 62.300 -0.571 0.000 0.899 68 V CB 0.288 31.422 31.823 -1.148 0.000 1.006 68 V HN 0.522 nan 8.190 nan 0.000 0.470 69 E N 4.040 124.070 120.200 -0.284 0.000 2.242 69 E HA 0.600 4.971 4.350 0.034 0.000 0.275 69 E C -1.228 175.203 176.600 -0.282 0.000 1.002 69 E CA -0.349 55.970 56.400 -0.134 0.000 0.841 69 E CB 1.686 31.334 29.700 -0.087 0.000 1.109 69 E HN 0.501 nan 8.360 nan 0.000 0.394 70 F N 0.601 120.553 119.950 0.003 0.000 2.538 70 F HA 0.167 4.720 4.527 0.043 0.000 0.325 70 F C 0.347 176.177 175.800 0.050 0.000 1.066 70 F CA -1.006 57.016 58.000 0.035 0.000 0.946 70 F CB 1.288 40.304 39.000 0.026 0.000 1.199 70 F HN 0.289 nan 8.300 nan 0.000 0.473 71 D N 2.042 122.575 120.400 0.222 0.000 2.348 71 D HA 0.034 4.695 4.640 0.034 0.000 0.259 71 D C -0.019 176.399 176.300 0.197 0.000 1.296 71 D CA 0.032 54.132 54.000 0.167 0.000 0.931 71 D CB 0.233 41.105 40.800 0.119 0.000 1.067 71 D HN 0.518 nan 8.370 nan 0.000 0.503 72 D N 1.092 121.626 120.400 0.223 0.000 2.491 72 D HA -0.066 4.595 4.640 0.034 0.000 0.228 72 D C 0.930 177.398 176.300 0.280 0.000 1.183 72 D CA -0.186 53.975 54.000 0.268 0.000 0.827 72 D CB -0.248 40.813 40.800 0.436 0.000 0.989 72 D HN 0.199 nan 8.370 nan 0.000 0.494 73 S N -1.386 114.429 115.700 0.192 0.000 2.562 73 S HA 0.050 4.540 4.470 0.034 0.000 0.221 73 S C 0.737 175.421 174.600 0.139 0.000 0.975 73 S CA -0.026 58.275 58.200 0.169 0.000 0.918 73 S CB 0.122 63.391 63.200 0.115 0.000 0.772 73 S HN 0.270 nan 8.310 nan 0.000 0.531 74 Q N -0.521 119.348 119.800 0.116 0.000 2.565 74 Q HA 0.459 4.819 4.340 0.034 0.000 0.294 74 Q C -1.581 174.443 176.000 0.041 0.000 1.005 74 Q CA -0.293 55.554 55.803 0.073 0.000 0.771 74 Q CB 1.670 30.444 28.738 0.059 0.000 1.486 74 Q HN 0.353 nan 8.270 nan 0.000 0.422 75 D N 0.073 120.482 120.400 0.014 0.000 2.338 75 D HA 0.473 5.134 4.640 0.034 0.000 0.255 75 D C 0.227 176.530 176.300 0.004 0.000 1.237 75 D CA 0.797 54.787 54.000 -0.015 0.000 0.883 75 D CB 0.429 41.215 40.800 -0.022 0.000 1.087 75 D HN 0.573 nan 8.370 nan 0.000 0.485 76 K N -0.074 120.330 120.400 0.006 0.000 2.938 76 K HA 0.794 5.135 4.320 0.034 0.000 0.266 76 K C 1.229 177.859 176.600 0.050 0.000 2.385 76 K CA 0.575 56.882 56.287 0.032 0.000 1.352 76 K CB -0.433 32.097 32.500 0.050 0.000 2.647 76 K HN 1.563 nan 8.250 nan 0.000 0.385 77 A N 2.149 125.004 122.820 0.058 0.000 2.475 77 A HA 0.533 4.873 4.320 0.034 0.000 0.293 77 A C 0.378 178.048 177.584 0.144 0.000 1.252 77 A CA 0.418 52.524 52.037 0.116 0.000 0.920 77 A CB -1.353 17.603 19.000 -0.073 0.000 1.125 77 A HN 1.539 nan 8.150 nan 0.000 0.528 78 V N 1.130 121.141 119.914 0.162 0.000 2.962 78 V HA 0.821 4.962 4.120 0.034 0.000 0.313 78 V C -0.767 175.338 176.094 0.017 0.000 1.099 78 V CA -1.173 61.182 62.300 0.092 0.000 0.971 78 V CB 1.687 33.507 31.823 -0.005 0.000 1.028 78 V HN 0.711 nan 8.190 nan 0.000 0.430 79 L N 3.868 125.043 121.223 -0.080 0.000 2.307 79 L HA 0.866 5.227 4.340 0.034 0.000 0.284 79 L C -0.209 176.549 176.870 -0.186 0.000 1.023 79 L CA 0.152 54.816 54.840 -0.292 0.000 0.810 79 L CB 1.150 42.764 42.059 -0.741 0.000 1.231 79 L HN 1.114 nan 8.230 nan 0.000 0.423 80 K N 3.326 123.616 120.400 -0.183 0.000 2.499 80 K HA 0.940 5.280 4.320 0.034 0.000 0.277 80 K C -0.102 176.416 176.600 -0.137 0.000 1.025 80 K CA -0.451 55.768 56.287 -0.112 0.000 0.900 80 K CB 1.011 33.478 32.500 -0.056 0.000 1.494 80 K HN 0.970 nan 8.250 nan 0.000 0.442 81 G N -0.374 108.372 108.800 -0.089 0.000 2.645 81 G HA2 0.154 4.134 3.960 0.034 0.000 0.239 81 G HA3 0.154 4.134 3.960 0.034 0.000 0.239 81 G C 0.629 175.471 174.900 -0.097 0.000 1.331 81 G CA 0.414 45.469 45.100 -0.074 0.000 0.890 81 G HN 1.905 nan 8.290 nan 0.000 0.572 82 G N -0.839 107.940 108.800 -0.035 0.000 2.591 82 G HA2 -0.081 3.899 3.960 0.034 0.000 0.298 82 G HA3 -0.081 3.899 3.960 0.034 0.000 0.298 82 G C -0.310 174.602 174.900 0.020 0.000 1.195 82 G CA 1.742 46.858 45.100 0.027 0.000 0.989 82 G HN 1.576 nan 8.290 nan 0.000 0.551 83 P HA 0.229 nan 4.420 nan 0.000 0.245 83 P C 0.755 178.028 177.300 -0.045 0.000 1.206 83 P CA 0.427 63.523 63.100 -0.007 0.000 0.781 83 P CB 0.035 31.736 31.700 0.001 0.000 0.994 84 L N 0.767 121.933 121.223 -0.095 0.000 2.350 84 L HA 0.322 4.683 4.340 0.034 0.000 0.275 84 L C 0.669 177.556 176.870 0.028 0.000 1.099 84 L CA -0.574 54.223 54.840 -0.072 0.000 0.808 84 L CB 0.387 42.319 42.059 -0.211 0.000 1.149 84 L HN -0.176 nan 8.230 nan 0.000 0.442 85 D N 2.364 122.825 120.400 0.101 0.000 2.313 85 D HA 0.463 5.123 4.640 0.034 0.000 0.239 85 D C 0.497 176.852 176.300 0.092 0.000 1.142 85 D CA 0.873 54.917 54.000 0.074 0.000 0.847 85 D CB 1.145 41.980 40.800 0.059 0.000 1.082 85 D HN 0.714 nan 8.370 nan 0.000 0.480 86 G N 3.393 112.213 108.800 0.033 0.000 2.553 86 G HA2 -0.183 3.797 3.960 0.034 0.000 0.242 86 G HA3 -0.183 3.797 3.960 0.034 0.000 0.242 86 G C -0.401 174.520 174.900 0.034 0.000 1.277 86 G CA -0.046 45.048 45.100 -0.011 0.000 0.910 86 G HN 0.623 nan 8.290 nan 0.000 0.576 87 T N 0.765 115.279 114.554 -0.067 0.000 2.792 87 T HA 0.631 5.002 4.350 0.034 0.000 0.280 87 T C -1.328 173.277 174.700 -0.157 0.000 0.990 87 T CA -0.034 62.031 62.100 -0.059 0.000 0.960 87 T CB 1.186 69.984 68.868 -0.116 0.000 0.939 87 T HN 0.519 nan 8.240 nan 0.000 0.439 88 Y N 1.744 121.936 120.300 -0.181 0.000 2.350 88 Y HA 0.534 5.103 4.550 0.033 0.000 0.338 88 Y C 0.407 176.189 175.900 -0.197 0.000 0.961 88 Y CA -1.153 56.832 58.100 -0.192 0.000 1.100 88 Y CB 1.473 39.853 38.460 -0.134 0.000 1.179 88 Y HN 0.410 nan 8.280 nan 0.000 0.454 89 R N 3.175 123.491 120.500 -0.307 0.000 2.407 89 R HA 0.502 4.862 4.340 0.034 0.000 0.303 89 R C -1.150 175.051 176.300 -0.165 0.000 0.981 89 R CA -1.026 54.866 56.100 -0.346 0.000 0.905 89 R CB 0.866 30.681 30.300 -0.808 0.000 1.099 89 R HN 0.733 nan 8.270 nan 0.000 0.459 90 L N 5.789 126.990 121.223 -0.037 0.000 2.462 90 L HA 0.111 4.471 4.340 0.034 0.000 0.272 90 L C 0.467 177.287 176.870 -0.083 0.000 1.166 90 L CA 0.799 55.495 54.840 -0.241 0.000 0.880 90 L CB 0.724 42.494 42.059 -0.482 0.000 1.142 90 L HN 0.865 nan 8.230 nan 0.000 0.473 91 I N 2.584 123.172 120.570 0.029 0.000 3.718 91 I HA 0.180 4.371 4.170 0.034 0.000 0.297 91 I C -0.293 175.951 176.117 0.210 0.000 1.220 91 I CA 0.025 61.455 61.300 0.217 0.000 1.381 91 I CB 0.309 38.514 38.000 0.343 0.000 1.238 91 I HN 0.883 nan 8.210 nan 0.000 0.448 92 Q N 0.461 120.352 119.800 0.153 0.000 2.633 92 Q HA 0.388 4.748 4.340 0.034 0.000 0.289 92 Q C -1.292 174.832 176.000 0.205 0.000 0.940 92 Q CA -0.841 55.092 55.803 0.217 0.000 0.785 92 Q CB 1.400 30.201 28.738 0.104 0.000 1.467 92 Q HN 0.166 nan 8.270 nan 0.000 0.401 93 F N -1.274 118.798 119.950 0.203 0.000 2.593 93 F HA 0.919 5.448 4.527 0.002 0.000 0.320 93 F C -0.646 175.163 175.800 0.016 0.000 1.060 93 F CA -0.650 57.365 58.000 0.026 0.000 0.940 93 F CB 1.889 40.850 39.000 -0.065 0.000 1.268 93 F HN 0.872 nan 8.300 nan 0.000 0.475 94 H N -0.890 118.214 119.070 0.057 0.000 2.960 94 H HA 0.614 5.189 4.556 0.032 0.000 0.323 94 H C -2.304 172.808 175.328 -0.360 0.000 1.326 94 H CA -1.209 54.724 56.048 -0.191 0.000 1.124 94 H CB 1.604 31.276 29.762 -0.149 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.536 95 F N -0.115 119.744 119.950 -0.152 0.000 2.611 95 F HA 0.481 5.020 4.527 0.019 0.000 0.324 95 F C 0.223 176.025 175.800 0.003 0.000 1.061 95 F CA -0.699 57.317 58.000 0.027 0.000 0.954 95 F CB 1.789 40.925 39.000 0.226 0.000 1.301 95 F HN 0.407 nan 8.300 nan 0.000 0.482 96 H N 0.140 119.511 119.070 0.502 0.000 2.538 96 H HA 0.409 4.987 4.556 0.037 0.000 0.353 96 H C -1.414 174.225 175.328 0.519 0.000 1.109 96 H CA -0.891 55.344 56.048 0.312 0.000 1.192 96 H CB 2.134 32.047 29.762 0.251 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.292 122.834 121.300 0.403 0.000 2.988 97 W HA 0.661 5.348 4.660 0.044 0.000 0.355 97 W C -0.883 175.837 176.519 0.335 0.000 1.233 97 W CA -1.334 56.209 57.345 0.330 0.000 1.176 97 W CB 0.497 30.176 29.460 0.365 0.000 1.477 97 W HN 0.702 nan 8.180 nan 0.000 0.582 98 G N -0.202 108.878 108.800 0.467 0.000 2.601 98 G HA2 0.431 4.412 3.960 0.034 0.000 0.317 98 G HA3 0.431 4.412 3.960 0.034 0.000 0.317 98 G C 0.303 175.426 174.900 0.372 0.000 1.246 98 G CA -0.418 44.909 45.100 0.379 0.000 1.012 98 G HN 0.906 nan 8.290 nan 0.000 0.494 99 S N -1.398 114.478 115.700 0.294 0.000 2.461 99 S HA 0.234 4.724 4.470 0.034 0.000 0.228 99 S C 0.791 175.495 174.600 0.174 0.000 1.005 99 S CA 0.295 58.632 58.200 0.227 0.000 0.942 99 S CB -0.257 63.057 63.200 0.191 0.000 0.776 99 S HN 0.320 nan 8.310 nan 0.000 0.514 100 L N 0.183 121.501 121.223 0.158 0.000 2.403 100 L HA 0.456 4.816 4.340 0.034 0.000 0.253 100 L C -0.166 176.755 176.870 0.084 0.000 1.045 100 L CA -0.874 54.028 54.840 0.103 0.000 0.845 100 L CB 1.537 43.645 42.059 0.082 0.000 1.447 100 L HN -0.177 nan 8.230 nan 0.000 0.411 101 D N 0.760 121.189 120.400 0.049 0.000 2.264 101 D HA -0.058 4.602 4.640 0.034 0.000 0.208 101 D C 1.688 177.992 176.300 0.007 0.000 0.966 101 D CA 1.127 55.145 54.000 0.031 0.000 0.864 101 D CB 0.106 40.913 40.800 0.012 0.000 0.933 101 D HN 0.769 nan 8.370 nan 0.000 0.499 102 G N -0.174 108.625 108.800 -0.002 0.000 2.920 102 G HA2 -0.014 3.967 3.960 0.034 0.000 0.208 102 G HA3 -0.014 3.967 3.960 0.034 0.000 0.208 102 G C 0.422 175.275 174.900 -0.079 0.000 1.159 102 G CA 0.025 45.099 45.100 -0.042 0.000 0.784 102 G HN 0.361 nan 8.290 nan 0.000 0.535 103 Q N -3.568 116.191 119.800 -0.069 0.000 2.590 103 Q HA 0.611 4.972 4.340 0.034 0.000 0.295 103 Q C 0.118 175.980 176.000 -0.229 0.000 0.973 103 Q CA -0.540 55.129 55.803 -0.224 0.000 0.768 103 Q CB 1.465 30.109 28.738 -0.156 0.000 1.479 103 Q HN 0.369 nan 8.270 nan 0.000 0.419 104 G N 0.383 108.793 108.800 -0.650 0.000 3.110 104 G HA2 -0.163 3.818 3.960 0.034 0.000 0.205 104 G HA3 -0.163 3.818 3.960 0.034 0.000 0.205 104 G C 0.098 174.841 174.900 -0.262 0.000 1.019 104 G CA 0.094 44.962 45.100 -0.386 0.000 0.826 104 G HN 1.106 nan 8.290 nan 0.000 0.481 105 S N 0.401 115.989 115.700 -0.187 0.000 2.614 105 S HA 0.627 5.117 4.470 0.034 0.000 0.265 105 S C 0.845 175.440 174.600 -0.008 0.000 1.303 105 S CA 0.539 58.795 58.200 0.093 0.000 1.000 105 S CB 2.021 65.425 63.200 0.340 0.000 0.935 105 S HN 0.350 nan 8.310 nan 0.000 0.551 106 E N 0.630 120.932 120.200 0.170 0.000 2.057 106 E HA 0.047 4.418 4.350 0.034 0.000 0.191 106 E C -0.080 176.524 176.600 0.007 0.000 0.959 106 E CA 0.384 56.843 56.400 0.100 0.000 0.828 106 E CB -0.340 29.363 29.700 0.006 0.000 0.800 106 E HN 0.772 nan 8.360 nan 0.000 0.460 107 H N 0.910 120.086 119.070 0.176 0.000 2.771 107 H HA 0.095 4.670 4.556 0.033 0.000 0.364 107 H C 0.159 175.627 175.328 0.234 0.000 1.133 107 H CA 0.628 56.787 56.048 0.186 0.000 1.423 107 H CB 0.696 30.613 29.762 0.259 0.000 1.425 107 H HN 0.082 nan 8.280 nan 0.000 0.606 108 T N -1.266 113.410 114.554 0.202 0.000 2.916 108 T HA 0.640 5.010 4.350 0.034 0.000 0.292 108 T C -0.862 173.821 174.700 -0.029 0.000 1.064 108 T CA -1.033 61.086 62.100 0.031 0.000 1.011 108 T CB 1.296 70.136 68.868 -0.047 0.000 1.152 108 T HN 0.284 nan 8.240 nan 0.000 0.510 109 V N 2.105 121.945 119.914 -0.123 0.000 2.409 109 V HA 0.360 4.500 4.120 0.034 0.000 0.290 109 V C -0.607 175.403 176.094 -0.140 0.000 1.017 109 V CA -0.708 61.492 62.300 -0.166 0.000 0.841 109 V CB 0.903 32.663 31.823 -0.105 0.000 1.003 109 V HN 1.108 nan 8.190 nan 0.000 0.426 110 D N 4.749 125.068 120.400 -0.136 0.000 2.701 110 D HA -0.182 4.478 4.640 0.034 0.000 0.235 110 D C 1.036 177.289 176.300 -0.078 0.000 1.155 110 D CA 1.010 54.963 54.000 -0.078 0.000 0.649 110 D CB -0.444 40.334 40.800 -0.037 0.000 1.050 110 D HN 0.830 nan 8.370 nan 0.000 0.425 111 K N -2.822 117.524 120.400 -0.090 0.000 3.547 111 K HA -0.262 4.078 4.320 0.034 0.000 0.309 111 K C 0.550 177.080 176.600 -0.117 0.000 1.324 111 K CA 1.217 57.453 56.287 -0.084 0.000 0.988 111 K CB -1.462 31.001 32.500 -0.061 0.000 1.261 111 K HN 0.592 nan 8.250 nan 0.000 0.444 112 K N 2.474 122.778 120.400 -0.160 0.000 2.379 112 K HA 0.102 4.442 4.320 0.034 0.000 0.284 112 K C -0.446 175.984 176.600 -0.284 0.000 1.044 112 K CA 0.149 56.288 56.287 -0.247 0.000 0.974 112 K CB 0.471 32.766 32.500 -0.342 0.000 0.962 112 K HN -0.015 nan 8.250 nan 0.000 0.474 113 K N 3.936 124.167 120.400 -0.282 0.000 2.234 113 K HA 0.150 4.490 4.320 0.034 0.000 0.277 113 K C -0.824 175.602 176.600 -0.291 0.000 1.038 113 K CA -0.515 55.615 56.287 -0.262 0.000 0.888 113 K CB 0.726 33.051 32.500 -0.293 0.000 1.091 113 K HN 0.391 nan 8.250 nan 0.000 0.467 114 Y N 0.217 120.392 120.300 -0.209 0.000 2.340 114 Y HA 0.123 4.694 4.550 0.035 0.000 0.327 114 Y C 1.528 177.401 175.900 -0.046 0.000 1.321 114 Y CA -0.019 58.014 58.100 -0.113 0.000 1.433 114 Y CB 0.844 39.262 38.460 -0.070 0.000 1.373 114 Y HN 0.708 nan 8.280 nan 0.000 0.538 115 A N 0.679 123.619 122.820 0.201 0.000 2.067 115 A HA 0.384 4.724 4.320 0.034 0.000 0.219 115 A C 0.748 178.460 177.584 0.213 0.000 1.158 115 A CA 1.506 53.626 52.037 0.138 0.000 0.661 115 A CB -0.552 18.512 19.000 0.107 0.000 0.801 115 A HN 0.761 nan 8.150 nan 0.000 0.452 116 A N -1.696 121.302 122.820 0.296 0.000 2.540 116 A HA 0.649 4.989 4.320 0.034 0.000 0.291 116 A C -1.087 176.757 177.584 0.433 0.000 1.083 116 A CA -0.164 52.117 52.037 0.408 0.000 0.650 116 A CB 0.615 19.893 19.000 0.464 0.000 1.292 116 A HN 0.232 nan 8.150 nan 0.000 0.435 117 E N 0.089 120.566 120.200 0.462 0.000 2.291 117 E HA 0.493 4.864 4.350 0.034 0.000 0.276 117 E C -2.015 174.692 176.600 0.178 0.000 0.896 117 E CA -0.642 55.944 56.400 0.310 0.000 0.774 117 E CB 1.647 31.511 29.700 0.275 0.000 1.227 117 E HN 0.786 nan 8.360 nan 0.000 0.413 118 L N 4.867 126.125 121.223 0.059 0.000 2.292 118 L HA 0.389 4.750 4.340 0.034 0.000 0.284 118 L C -1.360 175.440 176.870 -0.117 0.000 1.065 118 L CA 0.019 54.691 54.840 -0.279 0.000 0.806 118 L CB 0.752 42.654 42.059 -0.263 0.000 1.175 118 L HN 0.626 nan 8.230 nan 0.000 0.431 119 H N 5.700 124.602 119.070 -0.280 0.000 2.638 119 H HA 0.445 5.021 4.556 0.034 0.000 0.317 119 H C -1.008 174.205 175.328 -0.191 0.000 1.006 119 H CA -0.874 55.069 56.048 -0.175 0.000 1.222 119 H CB 1.214 30.853 29.762 -0.204 0.000 1.419 119 H HN 0.486 nan 8.280 nan 0.000 0.489 120 L N 4.619 125.886 121.223 0.074 0.000 2.257 120 L HA 0.275 4.636 4.340 0.034 0.000 0.290 120 L C -0.408 176.431 176.870 -0.052 0.000 1.044 120 L CA -0.675 54.187 54.840 0.037 0.000 0.810 120 L CB 1.184 43.310 42.059 0.113 0.000 1.193 120 L HN 0.354 nan 8.230 nan 0.000 0.425 121 V N 2.763 122.596 119.914 -0.135 0.000 2.394 121 V HA 0.423 4.563 4.120 0.034 0.000 0.282 121 V C -0.573 175.392 176.094 -0.216 0.000 1.031 121 V CA -0.677 61.602 62.300 -0.035 0.000 0.881 121 V CB 1.038 32.962 31.823 0.169 0.000 0.982 121 V HN 0.655 nan 8.190 nan 0.000 0.451 122 H N 3.224 122.387 119.070 0.156 0.000 2.768 122 H HA 0.630 5.207 4.556 0.035 0.000 0.371 122 H C -0.837 174.702 175.328 0.351 0.000 1.151 122 H CA -0.696 55.460 56.048 0.180 0.000 1.165 122 H CB 1.564 31.380 29.762 0.090 0.000 1.722 122 H HN 0.795 nan 8.280 nan 0.000 0.543 123 W N 1.258 122.769 121.300 0.352 0.000 2.689 123 W HA 0.445 5.123 4.660 0.031 0.000 0.340 123 W C -0.706 175.826 176.519 0.022 0.000 1.060 123 W CA -0.906 56.575 57.345 0.227 0.000 1.218 123 W CB 0.992 30.573 29.460 0.202 0.000 1.410 123 W HN 0.458 nan 8.180 nan 0.000 0.528 124 N N 3.044 121.744 118.700 0.000 0.000 2.416 124 N HA 0.013 4.773 4.740 0.034 0.000 0.265 124 N C 0.521 175.934 175.510 -0.161 0.000 1.195 124 N CA 0.486 53.183 53.050 -0.588 0.000 0.943 124 N CB 0.841 38.987 38.487 -0.567 0.000 1.115 124 N HN 0.533 nan 8.380 nan 0.000 0.481 128 Y N 1.664 122.000 120.300 0.061 0.000 2.458 128 Y HA 0.351 4.921 4.550 0.033 0.000 0.256 128 Y C 1.793 177.737 175.900 0.072 0.000 1.159 128 Y CA 0.582 58.711 58.100 0.048 0.000 1.261 128 Y CB 1.108 39.575 38.460 0.012 0.000 1.119 128 Y HN 0.459 nan 8.280 nan 0.000 0.524 129 G N 0.646 109.612 108.800 0.277 0.000 2.458 129 G HA2 -0.345 3.635 3.960 0.034 0.000 0.237 129 G HA3 -0.345 3.635 3.960 0.034 0.000 0.237 129 G C -0.060 174.890 174.900 0.083 0.000 1.113 129 G CA 0.752 45.986 45.100 0.223 0.000 0.655 129 G HN 0.507 nan 8.290 nan 0.000 0.513 130 D N -2.011 118.271 120.400 -0.197 0.000 2.599 130 D HA 0.557 5.217 4.640 0.034 0.000 0.252 130 D C 0.550 176.408 176.300 -0.737 0.000 1.232 130 D CA -0.362 53.233 54.000 -0.674 0.000 0.819 130 D CB -0.010 40.599 40.800 -0.319 0.000 1.401 130 D HN 0.225 nan 8.370 nan 0.000 0.429 131 F N 1.024 120.311 119.950 -1.105 0.000 2.126 131 F HA 0.044 4.593 4.527 0.037 0.000 0.299 131 F C 2.164 177.778 175.800 -0.310 0.000 1.096 131 F CA 2.494 60.064 58.000 -0.716 0.000 1.255 131 F CB -0.352 38.290 39.000 -0.598 0.000 0.997 131 F HN 0.523 nan 8.300 nan 0.000 0.479 132 G N 0.297 109.033 108.800 -0.106 0.000 2.442 132 G HA2 -0.242 3.738 3.960 0.034 0.000 0.219 132 G HA3 -0.242 3.738 3.960 0.034 0.000 0.219 132 G C 1.765 176.564 174.900 -0.168 0.000 1.141 132 G CA 0.736 45.787 45.100 -0.082 0.000 0.763 132 G HN 0.185 nan 8.290 nan 0.000 0.554 133 K N 0.727 121.026 120.400 -0.169 0.000 2.116 133 K HA 0.188 4.528 4.320 0.034 0.000 0.203 133 K C 2.879 179.330 176.600 -0.250 0.000 1.052 133 K CA 0.976 57.173 56.287 -0.151 0.000 0.952 133 K CB -0.655 31.812 32.500 -0.056 0.000 0.729 133 K HN 0.241 nan 8.250 nan 0.000 0.446 134 A N 1.371 124.053 122.820 -0.229 0.000 1.972 134 A HA -0.115 4.225 4.320 0.034 0.000 0.219 134 A C 1.970 179.339 177.584 -0.358 0.000 1.169 134 A CA 1.735 53.626 52.037 -0.243 0.000 0.635 134 A CB -0.612 18.377 19.000 -0.017 0.000 0.810 134 A HN 0.154 nan 8.150 nan 0.000 0.446 135 V N -2.844 116.816 119.914 -0.424 0.000 3.602 135 V HA 0.097 4.238 4.120 0.034 0.000 0.289 135 V C 0.847 176.805 176.094 -0.226 0.000 1.265 135 V CA 0.875 62.969 62.300 -0.343 0.000 1.202 135 V CB -0.944 30.634 31.823 -0.409 0.000 1.012 135 V HN 0.586 nan 8.190 nan 0.000 0.431 136 Q N 0.306 119.958 119.800 -0.247 0.000 2.188 136 Q HA 0.344 4.704 4.340 0.034 0.000 0.212 136 Q C -0.344 175.511 176.000 -0.243 0.000 0.846 136 Q CA -0.067 55.617 55.803 -0.199 0.000 0.989 136 Q CB 0.632 29.268 28.738 -0.171 0.000 1.114 136 Q HN 0.653 nan 8.270 nan 0.000 0.488 137 Q N 0.251 119.869 119.800 -0.303 0.000 2.372 137 Q HA 0.255 4.615 4.340 0.034 0.000 0.273 137 Q C -2.186 173.721 176.000 -0.154 0.000 1.078 137 Q CA -2.154 53.452 55.803 -0.329 0.000 0.806 137 Q CB 1.656 29.940 28.738 -0.757 0.000 1.332 137 Q HN -0.107 nan 8.270 nan 0.000 0.435 138 P HA -0.080 nan 4.420 nan 0.000 0.233 138 P C -0.004 177.316 177.300 0.035 0.000 1.167 138 P CA 1.020 64.115 63.100 -0.009 0.000 0.770 138 P CB 0.361 32.068 31.700 0.012 0.000 0.837 139 D N -1.676 118.769 120.400 0.076 0.000 2.804 139 D HA 0.159 4.819 4.640 0.034 0.000 0.308 139 D C 1.402 177.861 176.300 0.265 0.000 1.371 139 D CA -0.590 53.514 54.000 0.174 0.000 0.823 139 D CB -0.819 40.107 40.800 0.209 0.000 1.126 139 D HN -0.020 nan 8.370 nan 0.000 0.467 140 G N 0.090 108.966 108.800 0.128 0.000 2.494 140 G HA2 0.192 4.173 3.960 0.034 0.000 0.216 140 G HA3 0.192 4.173 3.960 0.034 0.000 0.216 140 G C 0.563 175.598 174.900 0.226 0.000 1.140 140 G CA 0.257 45.436 45.100 0.132 0.000 0.801 140 G HN 0.294 nan 8.290 nan 0.000 0.536 141 L N -0.361 120.993 121.223 0.219 0.000 2.354 141 L HA 0.761 5.121 4.340 0.034 0.000 0.264 141 L C -0.717 176.218 176.870 0.108 0.000 1.008 141 L CA -1.182 53.796 54.840 0.230 0.000 0.819 141 L CB 2.513 44.597 42.059 0.040 0.000 1.339 141 L HN 0.002 nan 8.230 nan 0.000 0.420 142 A N 1.753 124.577 122.820 0.006 0.000 2.359 142 A HA 0.771 5.111 4.320 0.034 0.000 0.303 142 A C -1.171 176.279 177.584 -0.223 0.000 1.066 142 A CA -0.460 51.364 52.037 -0.355 0.000 0.730 142 A CB 1.679 20.207 19.000 -0.786 0.000 1.211 142 A HN 0.334 nan 8.150 nan 0.000 0.439 143 V N 3.162 122.768 119.914 -0.515 0.000 2.417 143 V HA 0.400 4.540 4.120 0.034 0.000 0.291 143 V C -0.524 175.375 176.094 -0.326 0.000 1.024 143 V CA -0.540 61.458 62.300 -0.504 0.000 0.861 143 V CB 1.367 32.493 31.823 -1.162 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.436 144 L N 5.219 126.412 121.223 -0.050 0.000 2.260 144 L HA 0.783 5.144 4.340 0.034 0.000 0.289 144 L C 0.556 177.488 176.870 0.104 0.000 1.057 144 L CA 0.359 55.200 54.840 0.002 0.000 0.811 144 L CB 0.698 42.782 42.059 0.041 0.000 1.184 144 L HN 0.710 nan 8.230 nan 0.000 0.429 145 G N 6.487 115.370 108.800 0.138 0.000 2.372 145 G HA2 0.646 4.626 3.960 0.034 0.000 0.323 145 G HA3 0.646 4.626 3.960 0.034 0.000 0.323 145 G C -0.933 173.922 174.900 -0.075 0.000 1.152 145 G CA -0.437 44.783 45.100 0.200 0.000 0.906 145 G HN 0.596 nan 8.290 nan 0.000 0.460 146 I N 1.642 122.151 120.570 -0.102 0.000 2.499 146 I HA 0.318 4.508 4.170 0.034 0.000 0.288 146 I C -0.836 175.184 176.117 -0.162 0.000 1.048 146 I CA -0.684 60.519 61.300 -0.162 0.000 1.062 146 I CB 2.144 40.122 38.000 -0.036 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.727 125.642 119.950 -0.058 0.000 2.389 147 F HA 0.413 4.961 4.527 0.034 0.000 0.337 147 F C -0.044 175.698 175.800 -0.096 0.000 1.112 147 F CA -0.441 57.441 58.000 -0.197 0.000 1.192 147 F CB 0.610 39.105 39.000 -0.842 0.000 1.185 147 F HN 0.139 nan 8.300 nan 0.000 0.552 148 L N 2.943 124.308 121.223 0.238 0.000 2.333 148 L HA 0.439 4.799 4.340 0.034 0.000 0.280 148 L C -0.317 176.707 176.870 0.257 0.000 1.004 148 L CA -0.757 54.210 54.840 0.211 0.000 0.820 148 L CB 1.667 43.855 42.059 0.216 0.000 1.247 148 L HN 0.590 nan 8.230 nan 0.000 0.416 149 K N 1.876 122.409 120.400 0.222 0.000 2.208 149 K HA 0.818 5.159 4.320 0.034 0.000 0.247 149 K C -1.169 175.488 176.600 0.095 0.000 0.953 149 K CA -0.907 55.507 56.287 0.211 0.000 0.837 149 K CB 2.045 34.694 32.500 0.248 0.000 1.131 149 K HN 0.172 nan 8.250 nan 0.000 0.431 150 V N 1.865 121.813 119.914 0.057 0.000 2.406 150 V HA 0.501 4.641 4.120 0.034 0.000 0.272 150 V C 0.462 176.564 176.094 0.013 0.000 1.043 150 V CA 0.551 62.858 62.300 0.011 0.000 0.915 150 V CB 0.367 32.186 31.823 -0.007 0.000 0.988 150 V HN 1.123 nan 8.190 nan 0.000 0.466 151 G N 3.706 112.509 108.800 0.005 0.000 3.183 151 G HA2 0.215 4.195 3.960 0.034 0.000 0.140 151 G HA3 0.215 4.195 3.960 0.034 0.000 0.140 151 G C 0.021 174.921 174.900 0.000 0.000 1.209 151 G CA 0.320 45.424 45.100 0.006 0.000 1.438 151 G HN 0.792 nan 8.290 nan 0.000 0.700 152 S N 0.809 116.514 115.700 0.007 0.000 2.585 152 S HA 0.641 5.132 4.470 0.034 0.000 0.273 152 S C 0.591 175.193 174.600 0.003 0.000 1.339 152 S CA 0.422 58.625 58.200 0.005 0.000 1.028 152 S CB 1.323 64.529 63.200 0.011 0.000 0.906 152 S HN 1.731 nan 8.310 nan 0.000 0.528 153 A N 1.318 124.139 122.820 0.000 0.000 2.483 153 A HA 0.415 4.756 4.320 0.034 0.000 0.238 153 A C 0.320 177.915 177.584 0.019 0.000 1.070 153 A CA -0.319 51.719 52.037 0.000 0.000 0.770 153 A CB -0.106 18.895 19.000 0.002 0.000 1.008 153 A HN 0.777 nan 8.150 nan 0.000 0.497 154 K N 2.636 123.053 120.400 0.028 0.000 2.299 154 K HA 0.443 4.784 4.320 0.034 0.000 0.268 154 K C -2.281 174.364 176.600 0.075 0.000 1.075 154 K CA -2.186 54.135 56.287 0.057 0.000 0.936 154 K CB 1.045 33.592 32.500 0.078 0.000 1.228 154 K HN 0.286 nan 8.250 nan 0.000 0.454 155 P HA -0.105 nan 4.420 nan 0.000 0.216 155 P C 0.858 178.228 177.300 0.117 0.000 1.150 155 P CA 1.042 64.187 63.100 0.074 0.000 0.837 155 P CB 0.312 32.044 31.700 0.052 0.000 0.786 156 G N -0.798 108.081 108.800 0.130 0.000 2.559 156 G HA2 -0.174 3.806 3.960 0.034 0.000 0.216 156 G HA3 -0.174 3.806 3.960 0.034 0.000 0.216 156 G C 1.259 176.375 174.900 0.360 0.000 1.126 156 G CA 0.188 45.398 45.100 0.182 0.000 0.778 156 G HN 0.239 nan 8.290 nan 0.000 0.543 157 L N -0.432 120.964 121.223 0.289 0.000 2.463 157 L HA 0.321 4.681 4.340 0.034 0.000 0.219 157 L C 2.429 179.456 176.870 0.262 0.000 1.088 157 L CA 0.955 55.989 54.840 0.324 0.000 0.849 157 L CB 0.092 42.279 42.059 0.214 0.000 1.012 157 L HN 0.165 nan 8.230 nan 0.000 0.468 158 Q N 0.283 120.204 119.800 0.203 0.000 2.170 158 Q HA -0.203 4.158 4.340 0.034 0.000 0.203 158 Q C 2.038 178.139 176.000 0.169 0.000 0.976 158 Q CA 1.775 57.661 55.803 0.138 0.000 0.858 158 Q CB -0.073 28.724 28.738 0.098 0.000 0.907 158 Q HN 0.461 nan 8.270 nan 0.000 0.433 159 K N -0.936 119.625 120.400 0.269 0.000 2.097 159 K HA -0.103 4.238 4.320 0.034 0.000 0.206 159 K C 1.963 178.751 176.600 0.314 0.000 1.049 159 K CA 1.406 57.875 56.287 0.304 0.000 0.933 159 K CB -0.112 32.624 32.500 0.392 0.000 0.717 159 K HN 0.082 nan 8.250 nan 0.000 0.442 160 V N 0.998 121.059 119.914 0.245 0.000 2.261 160 V HA -0.229 3.911 4.120 0.034 0.000 0.246 160 V C 2.291 178.290 176.094 -0.159 0.000 1.047 160 V CA 1.515 63.785 62.300 -0.050 0.000 1.015 160 V CB -0.397 31.434 31.823 0.013 0.000 0.642 160 V HN 0.082 nan 8.190 nan 0.000 0.446 161 V N 0.275 120.176 119.914 -0.023 0.000 2.332 161 V HA -0.270 3.870 4.120 0.034 0.000 0.248 161 V C 2.127 178.167 176.094 -0.090 0.000 1.055 161 V CA 2.253 64.522 62.300 -0.052 0.000 1.038 161 V CB -0.624 31.204 31.823 0.008 0.000 0.651 161 V HN 0.599 nan 8.190 nan 0.000 0.450 162 D N -0.971 119.412 120.400 -0.029 0.000 2.347 162 D HA -0.039 4.622 4.640 0.034 0.000 0.215 162 D C 1.738 178.004 176.300 -0.058 0.000 0.976 162 D CA 0.709 54.692 54.000 -0.028 0.000 0.884 162 D CB 0.549 41.361 40.800 0.019 0.000 0.915 162 D HN 0.382 nan 8.370 nan 0.000 0.526 163 V N 0.549 120.399 119.914 -0.108 0.000 3.650 163 V HA 0.039 4.180 4.120 0.034 0.000 0.271 163 V C 1.984 177.931 176.094 -0.245 0.000 1.281 163 V CA 0.261 62.477 62.300 -0.139 0.000 1.120 163 V CB -0.098 31.649 31.823 -0.128 0.000 0.856 163 V HN 0.110 nan 8.190 nan 0.000 0.443 164 L N 0.512 121.546 121.223 -0.314 0.000 2.131 164 L HA -0.108 4.253 4.340 0.034 0.000 0.210 164 L C 2.640 179.376 176.870 -0.223 0.000 1.092 164 L CA 1.976 56.592 54.840 -0.373 0.000 0.759 164 L CB -1.184 40.624 42.059 -0.419 0.000 0.903 164 L HN 0.578 nan 8.230 nan 0.000 0.435 165 D N -0.221 120.087 120.400 -0.154 0.000 2.221 165 D HA -0.194 4.466 4.640 0.034 0.000 0.204 165 D C 2.153 178.397 176.300 -0.093 0.000 0.982 165 D CA 1.489 55.428 54.000 -0.102 0.000 0.857 165 D CB -0.348 40.409 40.800 -0.072 0.000 0.934 165 D HN 0.521 nan 8.370 nan 0.000 0.475 166 S N -0.712 114.924 115.700 -0.107 0.000 2.593 166 S HA 0.242 4.733 4.470 0.034 0.000 0.217 166 S C 1.063 175.603 174.600 -0.099 0.000 0.966 166 S CA 0.429 58.577 58.200 -0.087 0.000 0.914 166 S CB -0.570 62.586 63.200 -0.073 0.000 0.776 166 S HN 0.995 nan 8.310 nan 0.000 0.523 167 I N -2.220 118.271 120.570 -0.132 0.000 2.979 167 I HA 0.520 4.710 4.170 0.034 0.000 0.337 167 I C 0.828 176.881 176.117 -0.106 0.000 1.453 167 I CA -0.758 60.468 61.300 -0.124 0.000 0.891 167 I CB 0.575 38.475 38.000 -0.167 0.000 1.887 167 I HN -0.061 nan 8.210 nan 0.000 0.546 168 K N 1.591 121.943 120.400 -0.081 0.000 2.147 168 K HA -0.015 4.325 4.320 0.034 0.000 0.205 168 K C 0.627 177.205 176.600 -0.036 0.000 1.049 168 K CA 1.775 58.025 56.287 -0.061 0.000 0.936 168 K CB 0.151 32.624 32.500 -0.045 0.000 0.722 168 K HN 0.711 nan 8.250 nan 0.000 0.446 169 T N -1.595 112.940 114.554 -0.032 0.000 2.932 169 T HA 0.239 4.610 4.350 0.034 0.000 0.289 169 T C -0.734 173.952 174.700 -0.022 0.000 1.039 169 T CA -1.111 60.979 62.100 -0.016 0.000 1.024 169 T CB 1.845 70.706 68.868 -0.011 0.000 1.090 169 T HN 0.065 nan 8.240 nan 0.000 0.496 170 K N 0.426 120.818 120.400 -0.014 0.000 2.504 170 K HA 0.244 4.584 4.320 0.034 0.000 0.278 170 K C 1.435 178.009 176.600 -0.044 0.000 1.025 170 K CA 1.510 57.775 56.287 -0.036 0.000 1.093 170 K CB -0.750 31.730 32.500 -0.034 0.000 0.873 170 K HN 1.160 nan 8.250 nan 0.000 0.483 171 G N 3.159 111.924 108.800 -0.057 0.000 2.195 171 G HA2 -0.270 3.711 3.960 0.034 0.000 0.246 171 G HA3 -0.270 3.711 3.960 0.034 0.000 0.246 171 G C -0.194 174.678 174.900 -0.046 0.000 0.984 171 G CA 0.156 45.225 45.100 -0.051 0.000 0.633 171 G HN 0.605 nan 8.290 nan 0.000 0.525 172 K N 1.238 121.609 120.400 -0.047 0.000 2.270 172 K HA 0.546 4.886 4.320 0.034 0.000 0.276 172 K C 0.433 176.996 176.600 -0.062 0.000 1.023 172 K CA 0.566 56.823 56.287 -0.051 0.000 0.955 172 K CB 1.134 33.602 32.500 -0.053 0.000 0.975 172 K HN 0.522 nan 8.250 nan 0.000 0.471 173 S N 0.189 115.853 115.700 -0.060 0.000 2.627 173 S HA 0.839 5.330 4.470 0.034 0.000 0.283 173 S C -1.276 173.285 174.600 -0.065 0.000 1.127 173 S CA -1.045 57.113 58.200 -0.070 0.000 0.863 173 S CB 2.131 65.297 63.200 -0.057 0.000 1.121 173 S HN 0.638 nan 8.310 nan 0.000 0.479 174 A N 0.821 123.599 122.820 -0.070 0.000 2.515 174 A HA 0.692 5.032 4.320 0.034 0.000 0.298 174 A C -1.254 176.333 177.584 0.004 0.000 1.059 174 A CA -0.819 51.195 52.037 -0.038 0.000 0.698 174 A CB 0.890 19.860 19.000 -0.050 0.000 1.289 174 A HN 0.797 nan 8.150 nan 0.000 0.404 175 D N 0.319 120.736 120.400 0.027 0.000 2.488 175 D HA 0.272 4.932 4.640 0.034 0.000 0.238 175 D C -1.134 175.259 176.300 0.155 0.000 1.138 175 D CA 1.505 55.537 54.000 0.053 0.000 0.873 175 D CB 0.440 41.255 40.800 0.026 0.000 1.183 175 D HN 0.337 nan 8.370 nan 0.000 0.458 176 F N 1.656 121.555 119.950 -0.085 0.000 2.946 176 F HA 0.068 4.750 4.527 0.260 0.000 0.375 176 F C -0.174 175.580 175.800 -0.077 0.000 1.320 176 F CA -0.541 57.406 58.000 -0.089 0.000 1.181 176 F CB 0.446 39.357 39.000 -0.149 0.000 2.051 176 F HN 0.110 nan 8.300 nan 0.000 0.622 177 T N -1.330 113.117 114.554 -0.178 0.000 2.927 177 T HA 0.387 4.758 4.350 0.034 0.000 0.281 177 T C 0.507 175.085 174.700 -0.204 0.000 0.998 177 T CA -0.103 61.905 62.100 -0.153 0.000 1.019 177 T CB 1.417 70.238 68.868 -0.078 0.000 1.061 177 T HN 0.492 nan 8.240 nan 0.000 0.518 178 N N -1.408 117.227 118.700 -0.108 0.000 2.741 178 N HA -0.183 4.577 4.740 0.034 0.000 0.251 178 N C -0.933 174.533 175.510 -0.074 0.000 1.112 178 N CA 0.519 53.525 53.050 -0.075 0.000 0.750 178 N CB -1.728 36.713 38.487 -0.078 0.000 1.119 178 N HN 0.647 nan 8.380 nan 0.000 0.561 179 F N 1.715 121.533 119.950 -0.220 0.000 2.438 179 F HA 0.292 4.703 4.527 -0.193 0.000 0.356 179 F C 0.337 176.216 175.800 0.132 0.000 1.099 179 F CA -0.803 57.131 58.000 -0.109 0.000 1.185 179 F CB 0.682 39.615 39.000 -0.112 0.000 1.115 179 F HN -0.048 nan 8.300 nan 0.000 0.526 180 D N 8.685 128.617 120.400 -0.780 0.000 2.412 180 D HA 0.266 4.926 4.640 0.034 0.000 0.224 180 D C -1.805 174.192 176.300 -0.506 0.000 1.093 180 D CA -2.395 51.356 54.000 -0.416 0.000 0.850 180 D CB 1.576 42.219 40.800 -0.262 0.000 1.046 180 D HN 0.288 nan 8.370 nan 0.000 0.507 181 P HA -0.046 nan 4.420 nan 0.000 0.230 181 P C 1.036 178.402 177.300 0.110 0.000 1.158 181 P CA 0.312 63.474 63.100 0.103 0.000 0.769 181 P CB 0.390 32.119 31.700 0.049 0.000 0.807 182 R N -0.129 120.434 120.500 0.105 0.000 2.200 182 R HA -0.036 4.324 4.340 0.034 0.000 0.234 182 R C 2.413 178.734 176.300 0.037 0.000 1.127 182 R CA 1.309 57.468 56.100 0.098 0.000 0.989 182 R CB -1.076 29.261 30.300 0.061 0.000 0.869 182 R HN 0.243 nan 8.270 nan 0.000 0.459 183 G N 0.337 109.133 108.800 -0.007 0.000 2.679 183 G HA2 -0.098 3.882 3.960 0.034 0.000 0.212 183 G HA3 -0.098 3.882 3.960 0.034 0.000 0.212 183 G C 1.132 176.083 174.900 0.085 0.000 1.137 183 G CA 0.156 45.264 45.100 0.015 0.000 0.787 183 G HN 0.187 nan 8.290 nan 0.000 0.534 184 L N -0.021 121.260 121.223 0.097 0.000 2.693 184 L HA 0.402 4.763 4.340 0.034 0.000 0.235 184 L C 0.345 177.257 176.870 0.070 0.000 1.127 184 L CA -0.212 54.695 54.840 0.112 0.000 0.914 184 L CB 0.218 42.325 42.059 0.081 0.000 1.193 184 L HN 0.038 nan 8.230 nan 0.000 0.502 185 L N 1.701 122.955 121.223 0.052 0.000 2.357 185 L HA 0.405 4.765 4.340 0.034 0.000 0.273 185 L C -1.894 174.987 176.870 0.018 0.000 1.080 185 L CA -1.767 53.088 54.840 0.025 0.000 0.803 185 L CB 0.768 42.829 42.059 0.003 0.000 1.174 185 L HN -0.147 nan 8.230 nan 0.000 0.443 186 P HA 0.153 nan 4.420 nan 0.000 0.277 186 P C -0.070 177.222 177.300 -0.014 0.000 1.271 186 P CA -0.472 62.630 63.100 0.002 0.000 0.795 186 P CB 1.039 32.738 31.700 -0.002 0.000 1.101 187 E N -0.544 119.645 120.200 -0.017 0.000 2.058 187 E HA -0.083 4.287 4.350 0.034 0.000 0.194 187 E C 0.836 177.411 176.600 -0.041 0.000 0.997 187 E CA 1.131 57.515 56.400 -0.027 0.000 0.801 187 E CB -0.206 29.478 29.700 -0.026 0.000 0.746 187 E HN 0.304 nan 8.360 nan 0.000 0.450 188 S N -0.322 115.346 115.700 -0.053 0.000 2.554 188 S HA 0.278 4.769 4.470 0.034 0.000 0.278 188 S C 0.426 174.987 174.600 -0.065 0.000 1.242 188 S CA -0.537 57.620 58.200 -0.072 0.000 1.051 188 S CB 0.711 63.844 63.200 -0.113 0.000 0.986 188 S HN 0.130 nan 8.310 nan 0.000 0.502 189 L N 2.544 123.738 121.223 -0.048 0.000 2.769 189 L HA 0.287 4.647 4.340 0.034 0.000 0.240 189 L C -0.215 176.696 176.870 0.068 0.000 1.163 189 L CA -0.273 54.567 54.840 -0.001 0.000 0.962 189 L CB -0.022 42.040 42.059 0.004 0.000 1.258 189 L HN 0.511 nan 8.230 nan 0.000 0.513 190 D N 1.581 121.943 120.400 -0.063 0.000 2.533 190 D HA 0.100 4.760 4.640 0.034 0.000 0.236 190 D C -0.402 175.823 176.300 -0.125 0.000 1.137 190 D CA 0.979 54.873 54.000 -0.176 0.000 0.867 190 D CB 0.402 40.882 40.800 -0.533 0.000 1.170 190 D HN 0.161 nan 8.370 nan 0.000 0.474 191 Y N -0.780 119.466 120.300 -0.089 0.000 2.655 191 Y HA 0.647 5.217 4.550 0.035 0.000 0.336 191 Y C -1.396 174.449 175.900 -0.091 0.000 1.154 191 Y CA -1.499 56.532 58.100 -0.115 0.000 1.055 191 Y CB 1.017 39.465 38.460 -0.020 0.000 1.295 191 Y HN 0.214 nan 8.280 nan 0.000 0.465 192 W N 0.825 122.386 121.300 0.436 0.000 2.627 192 W HA 0.627 5.307 4.660 0.033 0.000 0.339 192 W C -0.719 176.052 176.519 0.420 0.000 1.058 192 W CA -0.750 56.794 57.345 0.333 0.000 1.223 192 W CB 2.269 31.886 29.460 0.262 0.000 1.389 192 W HN 0.715 nan 8.180 nan 0.000 0.541 193 T N 2.478 117.385 114.554 0.588 0.000 2.909 193 T HA 0.680 5.051 4.350 0.034 0.000 0.299 193 T C -1.696 173.265 174.700 0.435 0.000 1.073 193 T CA -0.224 62.139 62.100 0.440 0.000 0.999 193 T CB 1.483 70.556 68.868 0.342 0.000 1.098 193 T HN 0.331 nan 8.240 nan 0.000 0.477 194 Y N 1.826 122.261 120.300 0.225 0.000 2.641 194 Y HA 0.760 5.330 4.550 0.034 0.000 0.333 194 Y C -3.292 172.739 175.900 0.218 0.000 1.174 194 Y CA -2.491 55.722 58.100 0.188 0.000 1.057 194 Y CB 0.732 39.289 38.460 0.163 0.000 1.322 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.540 nan 4.420 nan 0.000 0.292 195 P C -0.479 176.901 177.300 0.133 0.000 1.287 195 P CA 0.330 63.464 63.100 0.056 0.000 0.800 195 P CB 1.977 33.744 31.700 0.112 0.000 0.945 196 G N 1.548 110.425 108.800 0.128 0.000 3.003 196 G HA2 0.644 4.624 3.960 0.034 0.000 0.243 196 G HA3 0.644 4.624 3.960 0.034 0.000 0.243 196 G C -0.988 174.092 174.900 0.300 0.000 1.176 196 G CA -0.364 44.925 45.100 0.316 0.000 0.812 196 G HN 0.655 nan 8.290 nan 0.000 0.584 197 S N -1.379 114.572 115.700 0.418 0.000 2.697 197 S HA 0.721 5.212 4.470 0.034 0.000 0.289 197 S C -0.437 174.396 174.600 0.387 0.000 1.149 197 S CA -0.755 57.620 58.200 0.292 0.000 0.850 197 S CB 1.061 64.375 63.200 0.191 0.000 1.151 197 S HN 0.646 nan 8.310 nan 0.000 0.491 198 L N 1.505 122.857 121.223 0.215 0.000 2.483 198 L HA 0.234 4.594 4.340 0.034 0.000 0.276 198 L C 1.725 178.722 176.870 0.212 0.000 1.213 198 L CA 0.110 55.084 54.840 0.223 0.000 0.843 198 L CB 0.335 42.447 42.059 0.089 0.000 1.107 198 L HN 1.079 nan 8.230 nan 0.000 0.487 199 T N -3.610 111.107 114.554 0.271 0.000 3.086 199 T HA 0.085 4.456 4.350 0.034 0.000 0.250 199 T C 0.533 175.332 174.700 0.164 0.000 1.074 199 T CA 0.144 62.378 62.100 0.223 0.000 0.988 199 T CB -0.224 68.782 68.868 0.229 0.000 0.988 199 T HN 0.747 nan 8.240 nan 0.000 0.530 200 T N -1.063 113.447 114.554 -0.073 0.000 2.916 200 T HA 0.644 5.014 4.350 0.034 0.000 0.292 200 T C -3.357 170.723 174.700 -1.034 0.000 1.055 200 T CA -2.516 59.189 62.100 -0.659 0.000 1.009 200 T CB 1.644 70.220 68.868 -0.486 0.000 1.118 200 T HN -0.236 nan 8.240 nan 0.000 0.497 201 P HA 0.110 nan 4.420 nan 0.000 0.264 201 P C -1.796 174.848 177.300 -1.093 0.000 1.179 201 P CA -0.859 61.111 63.100 -1.882 0.000 0.763 201 P CB 0.071 29.951 31.700 -3.034 0.000 0.806 202 P HA 0.130 nan 4.420 nan 0.000 0.256 202 P C 0.081 177.168 177.300 -0.356 0.000 1.384 202 P CA 0.087 62.793 63.100 -0.656 0.000 0.879 202 P CB -0.063 31.547 31.700 -0.150 0.000 1.403 203 L N -2.452 118.567 121.223 -0.339 0.000 3.843 203 L HA -0.207 4.154 4.340 0.034 0.000 0.411 203 L C 0.230 177.084 176.870 -0.027 0.000 1.205 203 L CA 0.102 54.855 54.840 -0.145 0.000 0.945 203 L CB -2.216 39.769 42.059 -0.123 0.000 1.929 203 L HN 0.101 nan 8.230 nan 0.000 0.934 204 L N 0.734 121.941 121.223 -0.028 0.000 2.455 204 L HA 0.035 4.395 4.340 0.034 0.000 0.272 204 L C 1.261 178.148 176.870 0.028 0.000 1.174 204 L CA 0.372 55.210 54.840 -0.002 0.000 0.869 204 L CB 0.231 42.275 42.059 -0.026 0.000 1.130 204 L HN 0.155 nan 8.230 nan 0.000 0.474 205 E N 2.626 122.844 120.200 0.032 0.000 2.110 205 E HA 0.098 4.468 4.350 0.034 0.000 0.300 205 E C -0.140 176.476 176.600 0.026 0.000 1.278 205 E CA -0.227 56.206 56.400 0.054 0.000 1.365 205 E CB 0.130 29.866 29.700 0.060 0.000 1.283 205 E HN 0.638 nan 8.360 nan 0.000 0.490 206 C N 1.028 120.334 119.300 0.010 0.000 3.525 206 C HA 0.214 4.695 4.460 0.034 0.000 0.289 206 C C 0.372 175.347 174.990 -0.025 0.000 1.496 206 C CA -0.414 58.587 59.018 -0.027 0.000 1.804 206 C CB 0.062 27.755 27.740 -0.078 0.000 2.708 206 C HN 0.251 nan 8.230 nan 0.000 0.642 207 V N 1.484 121.376 119.914 -0.037 0.000 2.495 207 V HA 0.399 4.539 4.120 0.034 0.000 0.298 207 V C 0.042 176.016 176.094 -0.199 0.000 1.031 207 V CA 0.107 62.303 62.300 -0.174 0.000 0.871 207 V CB 1.800 33.407 31.823 -0.359 0.000 0.988 207 V HN 0.286 nan 8.190 nan 0.000 0.432 208 T N 4.498 118.894 114.554 -0.264 0.000 2.727 208 T HA 0.290 4.660 4.350 0.034 0.000 0.298 208 T C -0.543 173.908 174.700 -0.415 0.000 0.942 208 T CA -0.005 61.938 62.100 -0.261 0.000 0.997 208 T CB 0.052 68.781 68.868 -0.232 0.000 0.917 208 T HN 0.562 nan 8.240 nan 0.000 0.487 209 W N 3.689 124.771 121.300 -0.363 0.000 2.316 209 W HA 0.554 5.233 4.660 0.032 0.000 0.311 209 W C -0.022 176.357 176.519 -0.232 0.000 1.217 209 W CA -0.748 56.386 57.345 -0.351 0.000 1.199 209 W CB 0.529 29.634 29.460 -0.592 0.000 1.202 209 W HN 0.459 nan 8.180 nan 0.000 0.528 210 I N 4.767 125.349 120.570 0.020 0.000 2.448 210 I HA 0.211 4.401 4.170 0.034 0.000 0.281 210 I C -0.812 175.345 176.117 0.067 0.000 1.027 210 I CA -0.858 60.417 61.300 -0.042 0.000 1.111 210 I CB 0.965 38.757 38.000 -0.346 0.000 1.236 210 I HN -0.075 nan 8.210 nan 0.000 0.452 211 V N 7.080 127.112 119.914 0.196 0.000 2.334 211 V HA 0.364 4.505 4.120 0.034 0.000 0.281 211 V C 0.368 176.587 176.094 0.208 0.000 1.016 211 V CA -0.605 61.778 62.300 0.138 0.000 0.832 211 V CB 1.472 33.363 31.823 0.113 0.000 0.999 211 V HN 0.502 nan 8.190 nan 0.000 0.439 212 L N 4.136 125.387 121.223 0.046 0.000 2.426 212 L HA 0.247 4.607 4.340 0.034 0.000 0.271 212 L C 1.641 178.558 176.870 0.079 0.000 1.169 212 L CA 0.014 54.875 54.840 0.034 0.000 0.836 212 L CB 0.555 42.602 42.059 -0.019 0.000 1.112 212 L HN 0.694 nan 8.230 nan 0.000 0.465 213 K N 2.087 122.425 120.400 -0.104 0.000 2.103 213 K HA -0.067 4.273 4.320 0.034 0.000 0.204 213 K C 0.708 177.340 176.600 0.054 0.000 1.052 213 K CA 0.749 56.955 56.287 -0.135 0.000 0.945 213 K CB 0.238 32.313 32.500 -0.708 0.000 0.722 213 K HN 0.593 nan 8.250 nan 0.000 0.443 214 E N 2.761 122.941 120.200 -0.034 0.000 2.129 214 E HA 0.108 4.478 4.350 0.034 0.000 0.283 214 E C -2.331 174.298 176.600 0.049 0.000 1.080 214 E CA -2.577 53.824 56.400 0.001 0.000 0.867 214 E CB 0.807 30.480 29.700 -0.044 0.000 1.056 214 E HN 0.160 nan 8.360 nan 0.000 0.404 215 P HA 0.083 nan 4.420 nan 0.000 0.274 215 P C -0.116 177.223 177.300 0.065 0.000 1.237 215 P CA -0.144 62.989 63.100 0.055 0.000 0.793 215 P CB 0.687 32.413 31.700 0.043 0.000 0.977 216 I N -1.957 118.659 120.570 0.076 0.000 2.566 216 I HA 0.466 4.656 4.170 0.034 0.000 0.303 216 I C -0.185 175.984 176.117 0.087 0.000 0.983 216 I CA -0.614 60.733 61.300 0.078 0.000 1.235 216 I CB 1.293 39.347 38.000 0.089 0.000 1.386 216 I HN 0.071 nan 8.210 nan 0.000 0.494 217 S N 4.088 119.829 115.700 0.069 0.000 2.508 217 S HA 0.614 5.104 4.470 0.034 0.000 0.284 217 S C -0.145 174.478 174.600 0.038 0.000 1.192 217 S CA -0.711 57.524 58.200 0.058 0.000 1.070 217 S CB 1.641 64.869 63.200 0.046 0.000 1.004 217 S HN 0.647 nan 8.310 nan 0.000 0.493 218 V N 0.754 120.675 119.914 0.011 0.000 2.960 218 V HA 0.895 5.035 4.120 0.034 0.000 0.315 218 V C 0.106 176.166 176.094 -0.056 0.000 1.087 218 V CA -1.057 61.220 62.300 -0.038 0.000 0.982 218 V CB 1.634 33.391 31.823 -0.110 0.000 1.039 218 V HN 0.853 nan 8.190 nan 0.000 0.437 219 S N 1.274 116.930 115.700 -0.072 0.000 2.632 219 S HA 0.311 4.801 4.470 0.034 0.000 0.271 219 S C 1.316 175.858 174.600 -0.097 0.000 1.260 219 S CA 0.386 58.547 58.200 -0.065 0.000 1.010 219 S CB 1.260 64.431 63.200 -0.048 0.000 0.965 219 S HN 1.317 nan 8.310 nan 0.000 0.534 220 S N 0.941 116.599 115.700 -0.070 0.000 2.374 220 S HA -0.182 4.309 4.470 0.034 0.000 0.227 220 S C 1.593 176.137 174.600 -0.095 0.000 1.037 220 S CA 1.991 60.146 58.200 -0.075 0.000 1.024 220 S CB -0.825 62.350 63.200 -0.043 0.000 0.861 220 S HN 0.829 nan 8.310 nan 0.000 0.456 221 E N 0.836 120.988 120.200 -0.080 0.000 2.110 221 E HA -0.124 4.246 4.350 0.034 0.000 0.193 221 E C 2.377 178.906 176.600 -0.120 0.000 0.988 221 E CA 1.266 57.619 56.400 -0.079 0.000 0.804 221 E CB -0.183 29.485 29.700 -0.054 0.000 0.745 221 E HN 0.615 nan 8.360 nan 0.000 0.458 222 Q N -0.106 119.601 119.800 -0.155 0.000 2.020 222 Q HA -0.110 4.250 4.340 0.034 0.000 0.202 222 Q C 2.329 178.071 176.000 -0.431 0.000 0.982 222 Q CA 1.357 57.022 55.803 -0.231 0.000 0.838 222 Q CB -0.207 28.398 28.738 -0.223 0.000 0.899 222 Q HN 0.191 nan 8.270 nan 0.000 0.423 223 V N 0.784 120.404 119.914 -0.490 0.000 2.667 223 V HA -0.169 3.971 4.120 0.034 0.000 0.252 223 V C 1.932 177.814 176.094 -0.353 0.000 1.065 223 V CA 1.043 62.939 62.300 -0.672 0.000 1.083 223 V CB -0.192 31.351 31.823 -0.465 0.000 0.692 223 V HN 0.330 nan 8.190 nan 0.000 0.468 224 L N -0.480 120.626 121.223 -0.195 0.000 2.131 224 L HA -0.208 4.152 4.340 0.034 0.000 0.210 224 L C 2.523 179.349 176.870 -0.073 0.000 1.092 224 L CA 1.792 56.578 54.840 -0.091 0.000 0.759 224 L CB -0.412 41.612 42.059 -0.058 0.000 0.903 224 L HN 0.262 nan 8.230 nan 0.000 0.435 225 K N -0.982 119.358 120.400 -0.100 0.000 2.148 225 K HA -0.117 4.223 4.320 0.034 0.000 0.204 225 K C 1.935 178.522 176.600 -0.021 0.000 1.050 225 K CA 1.059 57.312 56.287 -0.057 0.000 0.942 225 K CB -0.080 32.383 32.500 -0.061 0.000 0.724 225 K HN 0.036 nan 8.250 nan 0.000 0.446 226 F N 1.365 121.083 119.950 -0.386 0.000 2.161 226 F HA -0.140 4.401 4.527 0.023 0.000 0.300 226 F C 1.740 177.360 175.800 -0.300 0.000 1.089 226 F CA 1.269 58.888 58.000 -0.636 0.000 1.282 226 F CB -0.549 37.612 39.000 -1.397 0.000 1.010 226 F HN -0.038 nan 8.300 nan 0.000 0.485 227 R N 0.095 120.638 120.500 0.071 0.000 2.323 227 R HA -0.029 4.332 4.340 0.034 0.000 0.198 227 R C 1.619 178.001 176.300 0.136 0.000 0.988 227 R CA 0.323 56.566 56.100 0.239 0.000 1.041 227 R CB -0.199 30.220 30.300 0.198 0.000 0.926 227 R HN 0.274 nan 8.270 nan 0.000 0.476 228 K N 0.432 120.871 120.400 0.065 0.000 2.400 228 K HA 0.118 4.458 4.320 0.034 0.000 0.194 228 K C 0.481 177.092 176.600 0.019 0.000 1.033 228 K CA 0.084 56.388 56.287 0.029 0.000 1.021 228 K CB 0.241 32.737 32.500 -0.005 0.000 0.808 228 K HN 0.081 nan 8.250 nan 0.000 0.505 229 L N 1.420 122.666 121.223 0.039 0.000 2.479 229 L HA -0.019 4.341 4.340 0.034 0.000 0.270 229 L C 0.199 177.065 176.870 -0.007 0.000 1.236 229 L CA 0.292 55.146 54.840 0.023 0.000 0.823 229 L CB 0.174 42.289 42.059 0.094 0.000 1.098 229 L HN 0.148 nan 8.230 nan 0.000 0.500 230 N N -0.339 118.345 118.700 -0.027 0.000 2.314 230 N HA 0.269 5.029 4.740 0.034 0.000 0.304 230 N C -0.075 175.419 175.510 -0.027 0.000 1.073 230 N CA -0.695 52.337 53.050 -0.031 0.000 0.822 230 N CB 1.628 40.125 38.487 0.016 0.000 1.280 230 N HN 0.358 nan 8.380 nan 0.000 0.489 231 F N 0.393 120.372 119.950 0.048 0.000 2.293 231 F HA -0.022 4.528 4.527 0.037 0.000 0.297 231 F C 1.612 177.404 175.800 -0.014 0.000 1.089 231 F CA 0.180 58.190 58.000 0.018 0.000 1.377 231 F CB -0.207 38.813 39.000 0.033 0.000 1.051 231 F HN 0.475 nan 8.300 nan 0.000 0.511 232 N N 0.785 119.598 118.700 0.187 0.000 2.424 232 N HA 0.186 4.946 4.740 0.034 0.000 0.257 232 N C 0.487 176.023 175.510 0.044 0.000 1.250 232 N CA 0.191 53.296 53.050 0.091 0.000 0.946 232 N CB 0.692 39.224 38.487 0.075 0.000 1.175 232 N HN 0.088 nan 8.380 nan 0.000 0.477 233 G N -0.762 108.049 108.800 0.019 0.000 2.537 233 G HA2 0.104 4.084 3.960 0.034 0.000 0.273 233 G HA3 0.104 4.084 3.960 0.034 0.000 0.273 233 G C -0.325 174.577 174.900 0.002 0.000 1.189 233 G CA -0.555 44.546 45.100 0.002 0.000 0.881 233 G HN 0.763 nan 8.290 nan 0.000 0.535 234 E N -0.538 119.659 120.200 -0.005 0.000 2.502 234 E HA 0.255 4.625 4.350 0.034 0.000 0.261 234 E C 1.452 178.050 176.600 -0.003 0.000 0.974 234 E CA 1.017 57.414 56.400 -0.006 0.000 0.936 234 E CB -0.053 29.640 29.700 -0.011 0.000 0.926 234 E HN 1.103 nan 8.360 nan 0.000 0.459 235 G N 3.369 112.168 108.800 -0.001 0.000 2.184 235 G HA2 -0.320 3.660 3.960 0.034 0.000 0.264 235 G HA3 -0.320 3.660 3.960 0.034 0.000 0.264 235 G C -0.014 174.888 174.900 0.003 0.000 0.975 235 G CA 0.602 45.702 45.100 0.000 0.000 0.642 235 G HN 0.615 nan 8.290 nan 0.000 0.536 236 E N 0.947 121.151 120.200 0.006 0.000 2.314 236 E HA 0.461 4.832 4.350 0.034 0.000 0.262 236 E C -2.253 174.357 176.600 0.016 0.000 1.093 236 E CA -1.919 54.486 56.400 0.010 0.000 0.908 236 E CB 0.668 30.374 29.700 0.011 0.000 1.091 236 E HN 0.135 nan 8.360 nan 0.000 0.425 237 P HA -0.041 nan 4.420 nan 0.000 0.268 237 P C -0.814 176.509 177.300 0.039 0.000 1.204 237 P CA 0.172 63.287 63.100 0.024 0.000 0.768 237 P CB 0.383 32.096 31.700 0.022 0.000 0.842 238 E N 2.443 122.668 120.200 0.041 0.000 2.265 238 E HA 0.012 4.382 4.350 0.034 0.000 0.272 238 E C -0.616 176.031 176.600 0.078 0.000 1.067 238 E CA -0.067 56.365 56.400 0.053 0.000 0.900 238 E CB 0.178 29.903 29.700 0.041 0.000 1.017 238 E HN 0.355 nan 8.360 nan 0.000 0.431 239 E N 5.069 125.338 120.200 0.114 0.000 2.141 239 E HA 0.224 4.595 4.350 0.034 0.000 0.259 239 E C -0.559 176.145 176.600 0.173 0.000 0.883 239 E CA -0.461 56.047 56.400 0.180 0.000 0.744 239 E CB 1.157 31.014 29.700 0.262 0.000 1.150 239 E HN 0.472 nan 8.360 nan 0.000 0.420 240 L N 2.814 124.107 121.223 0.117 0.000 2.485 240 L HA 0.110 4.470 4.340 0.034 0.000 0.275 240 L C 0.678 177.457 176.870 -0.153 0.000 1.207 240 L CA 0.181 55.040 54.840 0.031 0.000 0.855 240 L CB 0.244 42.344 42.059 0.068 0.000 1.114 240 L HN 0.547 nan 8.230 nan 0.000 0.485 241 M N 5.811 125.182 119.600 -0.381 0.000 2.618 241 M HA 0.312 4.812 4.480 0.034 0.000 0.322 241 M C -0.775 175.366 176.300 -0.265 0.000 1.471 241 M CA -0.256 54.484 55.300 -0.933 0.000 1.450 241 M CB -0.162 32.072 32.600 -0.611 0.000 1.444 241 M HN 0.483 nan 8.290 nan 0.000 0.471 242 V N 0.977 120.734 119.914 -0.262 0.000 3.114 242 V HA 0.552 4.692 4.120 0.034 0.000 0.308 242 V C -0.378 175.715 176.094 -0.002 0.000 1.168 242 V CA -0.938 61.343 62.300 -0.030 0.000 1.015 242 V CB 1.978 33.908 31.823 0.178 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 2.230 122.659 120.400 0.048 0.000 2.689 243 D HA -0.156 4.505 4.640 0.034 0.000 0.237 243 D C 0.266 176.401 176.300 -0.274 0.000 1.148 243 D CA 1.363 55.435 54.000 0.120 0.000 0.656 243 D CB -0.847 40.021 40.800 0.114 0.000 1.050 243 D HN 1.075 nan 8.370 nan 0.000 0.426 244 N N 0.380 118.835 118.700 -0.407 0.000 2.802 244 N HA 0.046 4.807 4.740 0.034 0.000 0.288 244 N C -0.102 175.124 175.510 -0.472 0.000 1.268 244 N CA -0.526 51.897 53.050 -1.045 0.000 1.035 244 N CB -0.440 37.616 38.487 -0.718 0.000 1.353 244 N HN 0.418 nan 8.380 nan 0.000 0.522 245 W N -0.516 120.665 121.300 -0.198 0.000 2.736 245 W HA 0.534 5.213 4.660 0.032 0.000 0.335 245 W C -0.436 176.259 176.519 0.294 0.000 1.059 245 W CA -1.118 56.308 57.345 0.135 0.000 1.226 245 W CB 0.683 30.199 29.460 0.094 0.000 1.416 245 W HN -0.127 nan 8.180 nan 0.000 0.505 246 R N 3.944 124.717 120.500 0.455 0.000 2.349 246 R HA 0.395 4.755 4.340 0.034 0.000 0.299 246 R C -2.130 174.339 176.300 0.281 0.000 1.027 246 R CA -1.421 54.817 56.100 0.230 0.000 0.958 246 R CB 1.241 31.689 30.300 0.246 0.000 1.047 246 R HN 0.156 nan 8.270 nan 0.000 0.468 247 P HA 0.085 nan 4.420 nan 0.000 0.274 247 P C -1.000 176.353 177.300 0.087 0.000 1.256 247 P CA -0.370 62.880 63.100 0.250 0.000 0.795 247 P CB 0.551 32.339 31.700 0.147 0.000 1.038 248 A N 1.779 124.636 122.820 0.062 0.000 2.531 248 A HA 0.120 4.460 4.320 0.034 0.000 0.236 248 A C 0.407 177.971 177.584 -0.033 0.000 1.062 248 A CA 0.312 52.334 52.037 -0.025 0.000 0.760 248 A CB -0.499 18.483 19.000 -0.031 0.000 0.995 248 A HN 0.430 nan 8.150 nan 0.000 0.501 249 Q N 0.811 120.579 119.800 -0.054 0.000 2.297 249 Q HA 0.482 4.843 4.340 0.034 0.000 0.269 249 Q C -2.545 173.428 176.000 -0.044 0.000 1.051 249 Q CA -2.102 53.678 55.803 -0.038 0.000 0.869 249 Q CB 0.380 29.109 28.738 -0.016 0.000 1.346 249 Q HN 0.480 nan 8.270 nan 0.000 0.457 250 P HA -0.015 nan 4.420 nan 0.000 0.264 250 P C 0.529 177.811 177.300 -0.029 0.000 1.193 250 P CA -0.095 62.986 63.100 -0.031 0.000 0.763 250 P CB 0.468 32.155 31.700 -0.021 0.000 0.810 251 L N 3.643 124.839 121.223 -0.045 0.000 2.141 251 L HA -0.128 4.233 4.340 0.034 0.000 0.209 251 L C 0.964 177.830 176.870 -0.006 0.000 1.094 251 L CA 1.647 56.457 54.840 -0.049 0.000 0.763 251 L CB -0.624 41.392 42.059 -0.071 0.000 0.908 251 L HN 0.324 nan 8.230 nan 0.000 0.437 252 K N -0.854 119.545 120.400 -0.003 0.000 1.987 252 K HA -0.341 4.000 4.320 0.034 0.000 0.206 252 K C 0.544 177.154 176.600 0.017 0.000 1.587 252 K CA 1.578 57.871 56.287 0.011 0.000 0.589 252 K CB -1.686 30.828 32.500 0.024 0.000 0.682 252 K HN 0.303 nan 8.250 nan 0.000 0.876 253 N N 2.783 121.501 118.700 0.029 0.000 3.259 253 N HA 0.087 4.848 4.740 0.034 0.000 0.308 253 N C -0.776 174.763 175.510 0.048 0.000 1.334 253 N CA 0.269 53.338 53.050 0.032 0.000 1.202 253 N CB -0.083 38.424 38.487 0.032 0.000 1.485 253 N HN 0.191 nan 8.380 nan 0.000 0.549 254 R N 0.033 120.561 120.500 0.047 0.000 2.807 254 R HA 0.423 4.783 4.340 0.034 0.000 0.276 254 R C -0.710 175.623 176.300 0.055 0.000 0.979 254 R CA -0.743 55.402 56.100 0.074 0.000 0.928 254 R CB 1.978 32.346 30.300 0.114 0.000 1.191 254 R HN 0.228 nan 8.270 nan 0.000 0.471 255 Q N 1.290 121.138 119.800 0.080 0.000 2.353 255 Q HA 0.473 4.834 4.340 0.034 0.000 0.268 255 Q C -0.960 175.105 176.000 0.108 0.000 1.045 255 Q CA -0.634 55.208 55.803 0.065 0.000 0.811 255 Q CB 2.524 31.294 28.738 0.054 0.000 1.305 255 Q HN 0.444 nan 8.270 nan 0.000 0.447 256 I N 3.093 123.711 120.570 0.079 0.000 2.331 256 I HA 0.304 4.495 4.170 0.034 0.000 0.292 256 I C -0.226 175.984 176.117 0.154 0.000 0.998 256 I CA -0.657 60.727 61.300 0.140 0.000 1.267 256 I CB 0.710 38.736 38.000 0.044 0.000 1.386 256 I HN 0.222 nan 8.210 nan 0.000 0.476 257 K N 5.107 125.629 120.400 0.202 0.000 2.164 257 K HA 0.705 5.045 4.320 0.034 0.000 0.258 257 K C -0.609 176.083 176.600 0.153 0.000 0.951 257 K CA -0.622 55.742 56.287 0.129 0.000 0.844 257 K CB 2.213 34.759 32.500 0.077 0.000 1.099 257 K HN 0.649 nan 8.250 nan 0.000 0.435 258 A N 0.983 123.794 122.820 -0.014 0.000 2.306 258 A HA 0.304 4.644 4.320 0.034 0.000 0.314 258 A C 0.938 178.297 177.584 -0.375 0.000 1.164 258 A CA -0.348 51.491 52.037 -0.330 0.000 0.822 258 A CB 0.471 19.046 19.000 -0.708 0.000 1.130 258 A HN 0.741 nan 8.150 nan 0.000 0.496 259 S N 1.005 116.387 115.700 -0.530 0.000 2.558 259 S HA 0.280 4.771 4.470 0.034 0.000 0.217 259 S C 0.247 174.868 174.600 0.035 0.000 0.975 259 S CA 0.339 58.279 58.200 -0.435 0.000 0.912 259 S CB -0.739 61.761 63.200 -1.167 0.000 0.776 259 S HN 0.996 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.924 119.950 -0.043 0.000 2.286 260 F HA 0.000 4.548 4.527 0.035 0.000 0.279 260 F CA 0.000 57.901 58.000 -0.164 0.000 1.383 260 F CB 0.000 38.862 39.000 -0.230 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574