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 3ffp_1_X 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 0.000 175.353 175.328 0.042 0.000 0.993 4 H CA 0.000 56.065 56.048 0.029 0.000 1.023 4 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 5 W N 1.466 122.878 121.300 0.186 0.000 2.158 5 W HA 0.500 5.151 4.660 -0.014 0.000 0.339 5 W C -0.477 176.082 176.519 0.067 0.000 1.294 5 W CA 0.382 57.774 57.345 0.078 0.000 1.231 5 W CB -0.005 29.341 29.460 -0.189 0.000 1.143 5 W HN 0.714 nan 8.180 nan 0.000 0.571 6 G N 1.569 110.532 108.800 0.272 0.000 2.694 6 G HA2 0.361 4.287 3.960 -0.056 0.000 0.246 6 G HA3 0.361 4.287 3.960 -0.056 0.000 0.246 6 G C -1.575 173.301 174.900 -0.041 0.000 1.205 6 G CA -0.662 44.393 45.100 -0.074 0.000 0.891 6 G HN 0.488 nan 8.290 nan 0.000 0.515 7 Y N 0.658 120.966 120.300 0.013 0.000 2.500 7 Y HA 0.420 4.928 4.550 -0.069 0.000 0.246 7 Y C 1.734 177.583 175.900 -0.086 0.000 1.146 7 Y CA -0.077 58.023 58.100 0.001 0.000 1.230 7 Y CB 1.044 39.488 38.460 -0.026 0.000 1.214 7 Y HN 0.633 nan 8.280 nan 0.000 0.526 8 G N 0.253 109.059 108.800 0.009 0.000 2.621 8 G HA2 0.060 3.986 3.960 -0.056 0.000 0.271 8 G HA3 0.060 3.986 3.960 -0.056 0.000 0.271 8 G C 0.858 175.737 174.900 -0.035 0.000 1.236 8 G CA -0.356 44.741 45.100 -0.004 0.000 0.958 8 G HN 0.198 nan 8.290 nan 0.000 0.512 9 K N -1.172 119.173 120.400 -0.091 0.000 2.127 9 K HA -0.200 4.087 4.320 -0.056 0.000 0.208 9 K C 1.891 178.318 176.600 -0.289 0.000 1.047 9 K CA 1.995 58.142 56.287 -0.233 0.000 0.927 9 K CB -0.158 32.100 32.500 -0.404 0.000 0.716 9 K HN 0.683 nan 8.250 nan 0.000 0.450 10 H N -1.731 117.300 119.070 -0.065 0.000 2.592 10 H HA 0.103 4.623 4.556 -0.059 0.000 0.265 10 H C 0.323 175.275 175.328 -0.625 0.000 0.955 10 H CA 0.680 56.550 56.048 -0.297 0.000 1.175 10 H CB 0.449 30.105 29.762 -0.177 0.000 1.433 10 H HN 0.395 nan 8.280 nan 0.000 0.537 11 N N -0.591 118.006 118.700 -0.172 0.000 2.167 11 N HA 0.105 4.811 4.740 -0.056 0.000 0.234 11 N C 0.608 176.260 175.510 0.237 0.000 1.312 11 N CA 0.204 53.247 53.050 -0.011 0.000 0.861 11 N CB 0.041 38.557 38.487 0.048 0.000 1.217 11 N HN 0.147 nan 8.380 nan 0.000 0.504 12 G N 1.124 110.007 108.800 0.139 0.000 2.535 12 G HA2 0.335 4.261 3.960 -0.056 0.000 0.282 12 G HA3 0.335 4.261 3.960 -0.056 0.000 0.282 12 G C -1.507 172.985 174.900 -0.679 0.000 1.350 12 G CA -1.280 43.768 45.100 -0.086 0.000 1.039 12 G HN -0.104 nan 8.290 nan 0.000 0.509 13 P HA -0.147 nan 4.420 nan 0.000 0.218 13 P C 1.602 178.436 177.300 -0.777 0.000 1.152 13 P CA 1.199 63.277 63.100 -1.704 0.000 0.857 13 P CB 0.245 31.329 31.700 -1.026 0.000 0.787 14 E N -1.974 117.954 120.200 -0.454 0.000 2.268 14 E HA -0.156 4.161 4.350 -0.056 0.000 0.195 14 E C 1.695 178.170 176.600 -0.208 0.000 0.995 14 E CA 1.027 57.252 56.400 -0.292 0.000 0.836 14 E CB -0.640 28.867 29.700 -0.321 0.000 0.763 14 E HN 0.544 nan 8.360 nan 0.000 0.491 15 H N -2.128 116.913 119.070 -0.049 0.000 2.595 15 H HA 0.008 4.531 4.556 -0.055 0.000 0.265 15 H C 1.371 176.802 175.328 0.170 0.000 0.953 15 H CA 0.068 56.155 56.048 0.066 0.000 1.197 15 H CB 0.120 29.932 29.762 0.084 0.000 1.438 15 H HN 0.208 nan 8.280 nan 0.000 0.531 16 W N 1.966 123.358 121.300 0.153 0.000 2.350 16 W HA -0.160 4.466 4.660 -0.055 0.000 0.289 16 W C 2.439 179.042 176.519 0.140 0.000 1.215 16 W CA 1.457 58.890 57.345 0.146 0.000 1.236 16 W CB -1.249 28.237 29.460 0.045 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.933 118.313 119.070 0.293 0.000 2.489 17 H HA -0.024 4.499 4.556 -0.056 0.000 0.293 17 H C 1.867 177.266 175.328 0.119 0.000 1.066 17 H CA 1.810 57.967 56.048 0.182 0.000 1.305 17 H CB -0.596 29.223 29.762 0.095 0.000 1.386 17 H HN 0.026 nan 8.280 nan 0.000 0.551 18 K N 0.191 120.295 120.400 -0.494 0.000 2.002 18 K HA -0.118 4.169 4.320 -0.056 0.000 0.209 18 K C 1.431 177.914 176.600 -0.194 0.000 1.048 18 K CA 1.600 57.682 56.287 -0.342 0.000 0.930 18 K CB 0.056 32.379 32.500 -0.295 0.000 0.714 18 K HN 0.323 nan 8.250 nan 0.000 0.438 19 D N -0.683 119.591 120.400 -0.209 0.000 2.249 19 D HA -0.010 4.596 4.640 -0.056 0.000 0.205 19 D C -0.207 175.608 176.300 -0.809 0.000 0.962 19 D CA 0.868 54.564 54.000 -0.508 0.000 0.860 19 D CB 0.304 40.719 40.800 -0.642 0.000 0.955 19 D HN 0.041 nan 8.370 nan 0.000 0.505 20 F N 0.362 120.305 119.950 -0.013 0.000 2.660 20 F HA 0.273 4.766 4.527 -0.058 0.000 0.352 20 F C -1.663 174.165 175.800 0.047 0.000 1.257 20 F CA -1.990 56.003 58.000 -0.011 0.000 1.200 20 F CB 1.745 40.700 39.000 -0.075 0.000 1.473 20 F HN -0.211 nan 8.300 nan 0.000 0.561 21 P HA -0.200 nan 4.420 nan 0.000 0.218 21 P C 1.940 179.328 177.300 0.146 0.000 1.146 21 P CA 1.289 64.475 63.100 0.143 0.000 0.813 21 P CB 0.638 32.386 31.700 0.080 0.000 0.778 22 I N -0.567 120.088 120.570 0.142 0.000 2.800 22 I HA -0.215 3.921 4.170 -0.056 0.000 0.266 22 I C 1.996 178.188 176.117 0.126 0.000 1.249 22 I CA 0.646 62.016 61.300 0.116 0.000 1.458 22 I CB -0.227 37.832 38.000 0.099 0.000 1.093 22 I HN -0.109 nan 8.210 nan 0.000 0.466 23 A N 0.435 123.361 122.820 0.176 0.000 2.024 23 A HA -0.211 4.075 4.320 -0.056 0.000 0.220 23 A C 1.956 179.612 177.584 0.120 0.000 1.164 23 A CA 1.434 53.582 52.037 0.184 0.000 0.643 23 A CB -0.306 18.866 19.000 0.287 0.000 0.806 23 A HN 0.464 nan 8.150 nan 0.000 0.451 24 K N -0.169 120.288 120.400 0.096 0.000 2.498 24 K HA 0.244 4.531 4.320 -0.056 0.000 0.207 24 K C 0.926 177.550 176.600 0.041 0.000 1.033 24 K CA 0.089 56.399 56.287 0.039 0.000 1.138 24 K CB 0.572 33.072 32.500 0.001 0.000 0.860 24 K HN 0.386 nan 8.250 nan 0.000 0.490 25 G N 0.875 109.711 108.800 0.060 0.000 2.516 25 G HA2 -0.020 3.907 3.960 -0.056 0.000 0.276 25 G HA3 -0.020 3.907 3.960 -0.056 0.000 0.276 25 G C 0.506 175.437 174.900 0.052 0.000 1.390 25 G CA -0.309 44.825 45.100 0.056 0.000 1.050 25 G HN 0.074 nan 8.290 nan 0.000 0.519 26 E N -0.620 119.613 120.200 0.055 0.000 2.447 26 E HA 0.015 4.331 4.350 -0.056 0.000 0.195 26 E C 1.215 177.862 176.600 0.077 0.000 1.028 26 E CA 0.231 56.664 56.400 0.055 0.000 0.876 26 E CB 0.388 30.117 29.700 0.048 0.000 0.885 26 E HN 0.634 nan 8.360 nan 0.000 0.500 27 R N 0.345 120.904 120.500 0.097 0.000 2.647 27 R HA 0.258 4.564 4.340 -0.056 0.000 0.295 27 R C -0.167 176.237 176.300 0.173 0.000 1.267 27 R CA -0.416 55.770 56.100 0.144 0.000 1.386 27 R CB 0.275 30.663 30.300 0.148 0.000 1.309 27 R HN -0.240 nan 8.270 nan 0.000 0.692 28 Q N 0.905 120.790 119.800 0.142 0.000 2.306 28 Q HA 0.392 4.699 4.340 -0.056 0.000 0.241 28 Q C -0.433 175.664 176.000 0.163 0.000 0.948 28 Q CA -0.057 55.832 55.803 0.142 0.000 0.886 28 Q CB 2.035 30.831 28.738 0.097 0.000 1.227 28 Q HN 0.360 nan 8.270 nan 0.000 0.457 29 S N 1.907 117.698 115.700 0.151 0.000 2.599 29 S HA 0.655 5.091 4.470 -0.056 0.000 0.294 29 S C -2.359 172.220 174.600 -0.036 0.000 1.094 29 S CA -1.109 57.120 58.200 0.048 0.000 0.931 29 S CB 2.167 65.396 63.200 0.049 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.535 nan 4.420 nan 0.000 0.293 30 P C -0.990 176.126 177.300 -0.306 0.000 1.304 30 P CA -0.471 62.283 63.100 -0.577 0.000 0.767 30 P CB 0.588 31.743 31.700 -0.908 0.000 1.247 31 V N -4.396 115.330 119.914 -0.313 0.000 3.130 31 V HA 0.545 4.631 4.120 -0.056 0.000 0.310 31 V C -0.743 175.273 176.094 -0.129 0.000 1.158 31 V CA -1.113 61.056 62.300 -0.217 0.000 1.029 31 V CB 1.425 33.019 31.823 -0.382 0.000 1.057 31 V HN 0.422 nan 8.190 nan 0.000 0.436 32 D N 1.131 121.457 120.400 -0.124 0.000 2.351 32 D HA 0.405 5.011 4.640 -0.056 0.000 0.251 32 D C -0.335 175.863 176.300 -0.170 0.000 1.137 32 D CA 0.003 53.939 54.000 -0.106 0.000 0.879 32 D CB 0.812 41.557 40.800 -0.092 0.000 1.181 32 D HN 0.632 nan 8.370 nan 0.000 0.448 33 I N 3.277 123.724 120.570 -0.205 0.000 2.291 33 I HA 0.139 4.275 4.170 -0.056 0.000 0.290 33 I C -0.079 175.833 176.117 -0.342 0.000 1.050 33 I CA -0.498 60.581 61.300 -0.367 0.000 1.245 33 I CB 1.017 38.631 38.000 -0.643 0.000 1.405 33 I HN 0.395 nan 8.210 nan 0.000 0.478 34 D N 4.285 124.540 120.400 -0.242 0.000 2.365 34 D HA 0.060 4.666 4.640 -0.056 0.000 0.237 34 D C 1.534 177.738 176.300 -0.161 0.000 1.190 34 D CA -0.185 53.725 54.000 -0.149 0.000 0.867 34 D CB 1.017 41.774 40.800 -0.072 0.000 1.050 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 0.960 115.401 114.554 -0.189 0.000 2.881 35 T HA -0.198 4.118 4.350 -0.056 0.000 0.270 35 T C 1.347 175.946 174.700 -0.169 0.000 1.068 35 T CA 0.948 62.947 62.100 -0.168 0.000 1.131 35 T CB -0.182 68.606 68.868 -0.133 0.000 0.871 35 T HN 0.500 nan 8.240 nan 0.000 0.479 36 H N 0.337 119.424 119.070 0.030 0.000 2.539 36 H HA 0.232 4.754 4.556 -0.056 0.000 0.267 36 H C 1.497 176.834 175.328 0.015 0.000 0.982 36 H CA 0.940 57.008 56.048 0.033 0.000 1.146 36 H CB 0.220 29.995 29.762 0.022 0.000 1.382 36 H HN 0.452 nan 8.280 nan 0.000 0.577 37 T N -0.219 114.379 114.554 0.074 0.000 3.000 37 T HA 0.236 4.552 4.350 -0.056 0.000 0.248 37 T C 1.173 175.888 174.700 0.025 0.000 1.034 37 T CA 0.138 62.262 62.100 0.040 0.000 1.060 37 T CB 0.300 69.174 68.868 0.010 0.000 0.983 37 T HN 0.301 nan 8.240 nan 0.000 0.482 38 A N 1.991 124.821 122.820 0.017 0.000 2.462 38 A HA 0.471 4.758 4.320 -0.056 0.000 0.243 38 A C 0.195 177.808 177.584 0.050 0.000 1.076 38 A CA -0.029 52.037 52.037 0.049 0.000 0.773 38 A CB 0.207 19.271 19.000 0.107 0.000 1.010 38 A HN 0.269 nan 8.150 nan 0.000 0.493 39 K N 1.839 122.261 120.400 0.036 0.000 2.221 39 K HA 0.323 4.609 4.320 -0.056 0.000 0.258 39 K C -0.972 175.617 176.600 -0.019 0.000 0.944 39 K CA -0.596 55.701 56.287 0.016 0.000 0.823 39 K CB 1.000 33.507 32.500 0.010 0.000 1.113 39 K HN 0.733 nan 8.250 nan 0.000 0.431 40 Y N 2.939 123.154 120.300 -0.142 0.000 2.717 40 Y HA -0.065 4.451 4.550 -0.056 0.000 0.330 40 Y C -0.295 175.536 175.900 -0.115 0.000 1.217 40 Y CA 0.389 58.373 58.100 -0.194 0.000 1.506 40 Y CB 0.612 38.965 38.460 -0.178 0.000 1.268 40 Y HN 0.528 nan 8.280 nan 0.000 0.561 41 D N 8.414 128.309 120.400 -0.842 0.000 2.461 41 D HA 0.289 4.895 4.640 -0.056 0.000 0.240 41 D C -2.183 173.578 176.300 -0.898 0.000 1.094 41 D CA -2.557 51.045 54.000 -0.663 0.000 0.868 41 D CB 1.823 42.447 40.800 -0.293 0.000 1.062 41 D HN 0.341 nan 8.370 nan 0.000 0.530 42 P HA -0.068 nan 4.420 nan 0.000 0.226 42 P C 1.069 178.250 177.300 -0.198 0.000 1.153 42 P CA 0.661 63.501 63.100 -0.433 0.000 0.777 42 P CB 0.213 31.799 31.700 -0.190 0.000 0.794 43 S N -1.871 113.722 115.700 -0.179 0.000 2.603 43 S HA 0.050 4.486 4.470 -0.056 0.000 0.220 43 S C 0.677 175.240 174.600 -0.063 0.000 0.967 43 S CA -0.044 58.102 58.200 -0.090 0.000 0.920 43 S CB -0.829 62.330 63.200 -0.069 0.000 0.773 43 S HN -0.119 nan 8.310 nan 0.000 0.529 44 L N 2.618 123.792 121.223 -0.082 0.000 2.319 44 L HA 0.492 4.799 4.340 -0.056 0.000 0.280 44 L C 0.312 177.191 176.870 0.015 0.000 1.099 44 L CA 0.072 54.906 54.840 -0.010 0.000 0.828 44 L CB 0.623 42.683 42.059 0.002 0.000 1.150 44 L HN 0.114 nan 8.230 nan 0.000 0.442 45 K N 4.595 125.013 120.400 0.030 0.000 2.138 45 K HA 0.320 4.606 4.320 -0.056 0.000 0.251 45 K C -2.184 174.449 176.600 0.055 0.000 1.015 45 K CA -1.175 55.128 56.287 0.027 0.000 0.917 45 K CB 0.090 32.594 32.500 0.007 0.000 1.021 45 K HN 0.350 nan 8.250 nan 0.000 0.485 46 P HA -0.048 nan 4.420 nan 0.000 0.267 46 P C -0.652 176.666 177.300 0.029 0.000 1.200 46 P CA -0.085 63.045 63.100 0.050 0.000 0.772 46 P CB 0.439 32.151 31.700 0.020 0.000 0.855 47 L N 2.117 123.370 121.223 0.050 0.000 2.380 47 L HA 0.245 4.551 4.340 -0.056 0.000 0.273 47 L C 0.339 177.150 176.870 -0.099 0.000 1.138 47 L CA 0.200 55.003 54.840 -0.063 0.000 0.832 47 L CB 0.747 42.748 42.059 -0.097 0.000 1.124 47 L HN 0.375 nan 8.230 nan 0.000 0.454 48 S N 4.063 119.673 115.700 -0.150 0.000 2.640 48 S HA 0.483 4.919 4.470 -0.056 0.000 0.320 48 S C -0.868 173.594 174.600 -0.230 0.000 1.097 48 S CA -0.627 57.481 58.200 -0.154 0.000 1.092 48 S CB 1.033 64.165 63.200 -0.113 0.000 0.988 48 S HN 0.335 nan 8.310 nan 0.000 0.470 49 V N 5.067 124.812 119.914 -0.282 0.000 2.328 49 V HA 0.476 4.562 4.120 -0.056 0.000 0.278 49 V C -0.144 175.697 176.094 -0.423 0.000 1.021 49 V CA -0.600 61.418 62.300 -0.471 0.000 0.838 49 V CB 1.250 32.726 31.823 -0.578 0.000 0.999 49 V HN 0.877 nan 8.190 nan 0.000 0.447 50 S N 4.673 120.174 115.700 -0.332 0.000 2.516 50 S HA 0.459 4.896 4.470 -0.056 0.000 0.268 50 S C 0.068 174.703 174.600 0.058 0.000 1.251 50 S CA -0.450 57.673 58.200 -0.128 0.000 1.153 50 S CB 0.087 63.250 63.200 -0.061 0.000 1.009 50 S HN 0.747 nan 8.310 nan 0.000 0.479 51 Y N 0.827 121.104 120.300 -0.038 0.000 2.507 51 Y HA -0.001 4.517 4.550 -0.053 0.000 0.254 51 Y C 1.667 177.557 175.900 -0.017 0.000 1.171 51 Y CA -0.634 57.444 58.100 -0.035 0.000 1.238 51 Y CB 0.134 38.566 38.460 -0.046 0.000 1.148 51 Y HN 0.598 nan 8.280 nan 0.000 0.525 52 D N 0.588 121.060 120.400 0.121 0.000 2.133 52 D HA -0.291 4.315 4.640 -0.056 0.000 0.192 52 D C 1.449 177.789 176.300 0.067 0.000 1.001 52 D CA 1.481 55.522 54.000 0.069 0.000 0.844 52 D CB -0.266 40.555 40.800 0.035 0.000 0.944 52 D HN 0.139 nan 8.370 nan 0.000 0.447 53 Q N -0.119 119.724 119.800 0.073 0.000 2.320 53 Q HA 0.403 4.709 4.340 -0.056 0.000 0.201 53 Q C -0.318 175.736 176.000 0.091 0.000 0.910 53 Q CA 0.027 55.870 55.803 0.068 0.000 0.946 53 Q CB 0.383 29.154 28.738 0.054 0.000 1.062 53 Q HN 0.460 nan 8.270 nan 0.000 0.503 54 A N 0.396 123.281 122.820 0.108 0.000 2.567 54 A HA 0.198 4.484 4.320 -0.056 0.000 0.240 54 A C -0.124 177.611 177.584 0.252 0.000 1.053 54 A CA 0.406 52.537 52.037 0.157 0.000 0.755 54 A CB 0.168 19.208 19.000 0.066 0.000 0.978 54 A HN 0.206 nan 8.150 nan 0.000 0.507 55 T N 2.760 117.510 114.554 0.326 0.000 2.912 55 T HA 0.455 4.772 4.350 -0.056 0.000 0.326 55 T C 0.314 175.117 174.700 0.171 0.000 1.080 55 T CA -0.065 62.163 62.100 0.214 0.000 1.000 55 T CB 0.563 69.508 68.868 0.129 0.000 1.008 55 T HN 0.929 nan 8.240 nan 0.000 0.473 56 S N 3.098 118.757 115.700 -0.068 0.000 2.603 56 S HA 0.523 4.959 4.470 -0.056 0.000 0.268 56 S C 0.798 175.269 174.600 -0.214 0.000 1.317 56 S CA -0.807 57.085 58.200 -0.513 0.000 1.012 56 S CB 0.849 63.715 63.200 -0.557 0.000 0.926 56 S HN 0.591 nan 8.310 nan 0.000 0.539 57 L N 0.115 121.214 121.223 -0.208 0.000 2.641 57 L HA 0.408 4.714 4.340 -0.056 0.000 0.207 57 L C 0.537 177.386 176.870 -0.035 0.000 1.049 57 L CA -0.211 54.580 54.840 -0.081 0.000 0.866 57 L CB 0.022 42.050 42.059 -0.052 0.000 1.264 57 L HN 0.853 nan 8.230 nan 0.000 0.483 58 R N -0.555 119.919 120.500 -0.044 0.000 2.728 58 R HA 0.566 4.872 4.340 -0.056 0.000 0.274 58 R C -1.506 174.750 176.300 -0.074 0.000 1.032 58 R CA -0.584 55.515 56.100 -0.000 0.000 0.866 58 R CB 1.500 31.786 30.300 -0.024 0.000 1.263 58 R HN -0.021 nan 8.270 nan 0.000 0.475 59 I N 1.447 121.943 120.570 -0.123 0.000 2.509 59 I HA 0.615 4.751 4.170 -0.056 0.000 0.293 59 I C -1.620 174.402 176.117 -0.157 0.000 1.020 59 I CA -1.505 59.644 61.300 -0.252 0.000 1.088 59 I CB 1.866 39.508 38.000 -0.595 0.000 1.267 59 I HN 0.686 nan 8.210 nan 0.000 0.430 60 L N 8.069 129.236 121.223 -0.095 0.000 2.409 60 L HA 0.513 4.819 4.340 -0.056 0.000 0.272 60 L C -1.121 175.759 176.870 0.016 0.000 0.980 60 L CA -0.305 54.507 54.840 -0.047 0.000 0.826 60 L CB 1.640 43.676 42.059 -0.038 0.000 1.268 60 L HN 0.588 nan 8.230 nan 0.000 0.407 61 N N 2.954 121.657 118.700 0.005 0.000 2.406 61 N HA 0.126 4.832 4.740 -0.056 0.000 0.251 61 N C -0.107 175.415 175.510 0.019 0.000 1.069 61 N CA -0.100 52.978 53.050 0.047 0.000 0.947 61 N CB 0.658 39.153 38.487 0.013 0.000 1.111 61 N HN 0.762 nan 8.380 nan 0.000 0.497 62 N N 3.013 121.736 118.700 0.039 0.000 2.276 62 N HA 0.148 4.854 4.740 -0.056 0.000 0.212 62 N C 0.989 176.431 175.510 -0.112 0.000 1.127 62 N CA 0.209 53.263 53.050 0.007 0.000 0.834 62 N CB -0.060 38.468 38.487 0.067 0.000 1.014 62 N HN 0.632 nan 8.380 nan 0.000 0.491 63 G N -0.356 108.368 108.800 -0.128 0.000 2.179 63 G HA2 -0.323 3.604 3.960 -0.056 0.000 0.260 63 G HA3 -0.323 3.604 3.960 -0.056 0.000 0.260 63 G C 0.573 175.257 174.900 -0.360 0.000 0.977 63 G CA 0.778 45.716 45.100 -0.270 0.000 0.641 63 G HN 0.575 nan 8.290 nan 0.000 0.533 64 H N -1.065 118.100 119.070 0.159 0.000 2.348 64 H HA 0.625 5.180 4.556 -0.003 0.000 0.233 64 H C 1.350 176.830 175.328 0.253 0.000 0.889 64 H CA 1.242 57.449 56.048 0.264 0.000 1.034 64 H CB 0.530 30.372 29.762 0.132 0.000 1.393 64 H HN 0.976 nan 8.280 nan 0.000 0.422 65 A N 0.868 123.827 122.820 0.232 0.000 2.765 65 A HA 0.538 4.824 4.320 -0.056 0.000 0.305 65 A C -1.737 175.968 177.584 0.200 0.000 1.229 65 A CA -0.608 51.506 52.037 0.128 0.000 0.653 65 A CB 0.524 19.508 19.000 -0.026 0.000 1.375 65 A HN 0.121 nan 8.150 nan 0.000 0.540 66 F N -0.187 119.863 119.950 0.166 0.000 2.532 66 F HA 0.742 5.222 4.527 -0.078 0.000 0.321 66 F C -0.651 175.164 175.800 0.025 0.000 1.089 66 F CA -0.930 57.086 58.000 0.027 0.000 0.926 66 F CB 1.305 40.253 39.000 -0.088 0.000 1.168 66 F HN 0.457 nan 8.300 nan 0.000 0.459 67 N N 2.128 120.881 118.700 0.088 0.000 2.392 67 N HA 0.506 5.213 4.740 -0.056 0.000 0.283 67 N C -1.577 173.842 175.510 -0.152 0.000 1.003 67 N CA -0.918 52.111 53.050 -0.036 0.000 0.892 67 N CB 2.481 40.947 38.487 -0.036 0.000 1.193 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.602 122.264 119.914 -0.421 0.000 2.385 68 V HA 0.147 4.234 4.120 -0.056 0.000 0.269 68 V C 0.075 175.938 176.094 -0.385 0.000 1.043 68 V CA -0.254 61.699 62.300 -0.580 0.000 0.906 68 V CB 0.723 31.866 31.823 -1.132 0.000 0.995 68 V HN 0.658 nan 8.190 nan 0.000 0.467 69 E N 4.090 124.122 120.200 -0.281 0.000 2.214 69 E HA 0.621 4.937 4.350 -0.056 0.000 0.274 69 E C -1.326 175.116 176.600 -0.262 0.000 0.977 69 E CA -0.377 55.950 56.400 -0.123 0.000 0.827 69 E CB 1.755 31.407 29.700 -0.080 0.000 1.130 69 E HN 0.498 nan 8.360 nan 0.000 0.394 70 F N 0.618 120.574 119.950 0.010 0.000 2.546 70 F HA 0.173 4.667 4.527 -0.055 0.000 0.320 70 F C 0.291 176.124 175.800 0.055 0.000 1.076 70 F CA -1.035 56.990 58.000 0.042 0.000 0.928 70 F CB 1.357 40.378 39.000 0.035 0.000 1.189 70 F HN 0.287 nan 8.300 nan 0.000 0.465 71 D N 2.233 122.764 120.400 0.218 0.000 2.342 71 D HA 0.024 4.630 4.640 -0.056 0.000 0.260 71 D C 0.067 176.490 176.300 0.205 0.000 1.278 71 D CA 0.176 54.277 54.000 0.169 0.000 0.910 71 D CB 0.478 41.351 40.800 0.121 0.000 1.079 71 D HN 0.581 nan 8.370 nan 0.000 0.496 72 D N 0.954 121.492 120.400 0.231 0.000 2.463 72 D HA -0.075 4.531 4.640 -0.056 0.000 0.224 72 D C 1.077 177.553 176.300 0.293 0.000 1.174 72 D CA -0.191 53.978 54.000 0.281 0.000 0.829 72 D CB -0.199 40.886 40.800 0.475 0.000 0.993 72 D HN 0.194 nan 8.370 nan 0.000 0.497 73 S N -0.930 114.891 115.700 0.202 0.000 2.522 73 S HA -0.025 4.412 4.470 -0.056 0.000 0.227 73 S C 0.733 175.414 174.600 0.135 0.000 0.986 73 S CA 0.099 58.400 58.200 0.169 0.000 0.929 73 S CB -0.214 63.056 63.200 0.116 0.000 0.769 73 S HN 0.331 nan 8.310 nan 0.000 0.529 74 Q N 0.027 119.894 119.800 0.111 0.000 2.528 74 Q HA 0.430 4.736 4.340 -0.056 0.000 0.289 74 Q C -1.823 174.203 176.000 0.043 0.000 1.091 74 Q CA -1.013 54.833 55.803 0.072 0.000 0.797 74 Q CB 0.870 29.642 28.738 0.057 0.000 1.466 74 Q HN 0.039 nan 8.270 nan 0.000 0.436 75 D N 1.190 121.597 120.400 0.012 0.000 2.352 75 D HA 0.146 4.752 4.640 -0.056 0.000 0.245 75 D C -0.004 176.298 176.300 0.004 0.000 1.224 75 D CA 0.433 54.420 54.000 -0.021 0.000 0.879 75 D CB 0.775 41.553 40.800 -0.038 0.000 1.057 75 D HN 0.407 nan 8.370 nan 0.000 0.491 76 K N 0.707 121.116 120.400 0.015 0.000 2.665 76 K HA 0.268 4.555 4.320 -0.056 0.000 0.197 76 K C -0.035 176.599 176.600 0.058 0.000 1.463 76 K CA -0.147 56.164 56.287 0.040 0.000 1.107 76 K CB 1.117 33.653 32.500 0.061 0.000 1.584 76 K HN 0.227 nan 8.250 nan 0.000 0.558 77 A N 2.262 125.115 122.820 0.054 0.000 2.409 77 A HA 0.530 4.817 4.320 -0.056 0.000 0.300 77 A C -0.640 177.036 177.584 0.154 0.000 1.273 77 A CA -0.584 51.529 52.037 0.127 0.000 0.774 77 A CB 0.632 19.598 19.000 -0.057 0.000 1.144 77 A HN 0.025 nan 8.150 nan 0.000 0.472 78 V N 0.697 120.705 119.914 0.156 0.000 2.876 78 V HA 0.777 4.863 4.120 -0.056 0.000 0.312 78 V C -0.755 175.337 176.094 -0.004 0.000 1.085 78 V CA -0.984 61.364 62.300 0.079 0.000 0.945 78 V CB 1.886 33.700 31.823 -0.015 0.000 1.017 78 V HN 0.728 nan 8.190 nan 0.000 0.428 79 L N 4.116 125.285 121.223 -0.090 0.000 2.313 79 L HA 0.745 5.051 4.340 -0.056 0.000 0.283 79 L C -0.256 176.500 176.870 -0.190 0.000 1.013 79 L CA -0.404 54.259 54.840 -0.295 0.000 0.816 79 L CB 1.582 43.215 42.059 -0.710 0.000 1.236 79 L HN 1.125 nan 8.230 nan 0.000 0.419 80 K N 2.905 123.193 120.400 -0.186 0.000 2.466 80 K HA 0.870 5.157 4.320 -0.056 0.000 0.277 80 K C -0.152 176.361 176.600 -0.146 0.000 1.039 80 K CA -0.213 56.002 56.287 -0.120 0.000 0.904 80 K CB 1.758 34.223 32.500 -0.059 0.000 1.506 80 K HN 0.656 nan 8.250 nan 0.000 0.441 81 G N -0.521 108.219 108.800 -0.099 0.000 2.632 81 G HA2 0.167 4.093 3.960 -0.056 0.000 0.224 81 G HA3 0.167 4.093 3.960 -0.056 0.000 0.224 81 G C 0.600 175.440 174.900 -0.100 0.000 1.341 81 G CA 0.317 45.369 45.100 -0.080 0.000 0.880 81 G HN 1.784 nan 8.290 nan 0.000 0.566 82 G N -0.588 108.192 108.800 -0.034 0.000 2.622 82 G HA2 -0.095 3.831 3.960 -0.056 0.000 0.307 82 G HA3 -0.095 3.831 3.960 -0.056 0.000 0.307 82 G C -0.273 174.634 174.900 0.011 0.000 1.226 82 G CA 1.866 46.986 45.100 0.033 0.000 0.997 82 G HN 1.593 nan 8.290 nan 0.000 0.551 83 P HA 0.257 nan 4.420 nan 0.000 0.255 83 P C 0.633 177.896 177.300 -0.061 0.000 1.248 83 P CA 0.323 63.413 63.100 -0.018 0.000 0.807 83 P CB 0.038 31.736 31.700 -0.003 0.000 1.150 84 L N 0.514 121.671 121.223 -0.112 0.000 2.334 84 L HA 0.360 4.666 4.340 -0.056 0.000 0.277 84 L C 0.241 177.122 176.870 0.018 0.000 1.075 84 L CA -0.498 54.285 54.840 -0.095 0.000 0.804 84 L CB 0.469 42.380 42.059 -0.246 0.000 1.174 84 L HN -0.273 nan 8.230 nan 0.000 0.438 85 D N 2.207 122.667 120.400 0.100 0.000 2.233 85 D HA 0.542 5.149 4.640 -0.056 0.000 0.240 85 D C 0.547 176.909 176.300 0.102 0.000 1.074 85 D CA 0.573 54.617 54.000 0.073 0.000 0.838 85 D CB 1.802 42.632 40.800 0.049 0.000 1.124 85 D HN 0.762 nan 8.370 nan 0.000 0.475 86 G N 2.379 111.201 108.800 0.037 0.000 2.584 86 G HA2 -0.183 3.743 3.960 -0.056 0.000 0.229 86 G HA3 -0.183 3.743 3.960 -0.056 0.000 0.229 86 G C -0.456 174.464 174.900 0.033 0.000 1.320 86 G CA -0.461 44.632 45.100 -0.012 0.000 0.891 86 G HN 0.529 nan 8.290 nan 0.000 0.573 87 T N 0.617 115.132 114.554 -0.065 0.000 2.807 87 T HA 0.633 4.949 4.350 -0.056 0.000 0.279 87 T C -1.057 173.550 174.700 -0.156 0.000 0.993 87 T CA -0.066 62.005 62.100 -0.049 0.000 0.970 87 T CB 1.333 70.139 68.868 -0.104 0.000 0.950 87 T HN 0.507 nan 8.240 nan 0.000 0.441 88 Y N 1.426 121.612 120.300 -0.189 0.000 2.364 88 Y HA 0.535 5.050 4.550 -0.058 0.000 0.340 88 Y C 0.538 176.311 175.900 -0.211 0.000 0.975 88 Y CA -1.150 56.830 58.100 -0.200 0.000 1.089 88 Y CB 1.675 40.047 38.460 -0.146 0.000 1.192 88 Y HN 0.359 nan 8.280 nan 0.000 0.454 89 R N 3.265 123.565 120.500 -0.334 0.000 2.346 89 R HA 0.393 4.700 4.340 -0.056 0.000 0.311 89 R C -1.119 175.056 176.300 -0.208 0.000 0.983 89 R CA -1.042 54.824 56.100 -0.391 0.000 0.880 89 R CB 0.809 30.588 30.300 -0.868 0.000 1.100 89 R HN 0.700 nan 8.270 nan 0.000 0.453 90 L N 5.913 127.099 121.223 -0.062 0.000 2.534 90 L HA 0.038 4.344 4.340 -0.056 0.000 0.271 90 L C 0.443 177.237 176.870 -0.127 0.000 1.178 90 L CA 0.934 55.593 54.840 -0.303 0.000 0.907 90 L CB 0.472 42.214 42.059 -0.529 0.000 1.164 90 L HN 0.870 nan 8.230 nan 0.000 0.482 91 I N 2.716 123.282 120.570 -0.006 0.000 3.300 91 I HA 0.157 4.294 4.170 -0.056 0.000 0.279 91 I C -0.170 176.072 176.117 0.207 0.000 1.172 91 I CA 0.079 61.499 61.300 0.201 0.000 1.431 91 I CB 0.306 38.516 38.000 0.351 0.000 1.240 91 I HN 0.893 nan 8.210 nan 0.000 0.453 92 Q N 0.280 120.165 119.800 0.143 0.000 2.578 92 Q HA 0.386 4.693 4.340 -0.056 0.000 0.284 92 Q C -1.220 174.909 176.000 0.215 0.000 0.960 92 Q CA -0.832 55.102 55.803 0.219 0.000 0.809 92 Q CB 1.376 30.169 28.738 0.092 0.000 1.462 92 Q HN 0.165 nan 8.270 nan 0.000 0.392 93 F N -1.152 118.921 119.950 0.205 0.000 2.611 93 F HA 0.938 5.436 4.527 -0.048 0.000 0.324 93 F C -0.628 175.171 175.800 -0.001 0.000 1.061 93 F CA -0.616 57.397 58.000 0.021 0.000 0.954 93 F CB 1.937 40.903 39.000 -0.057 0.000 1.301 93 F HN 0.886 nan 8.300 nan 0.000 0.482 94 H N -0.998 118.119 119.070 0.078 0.000 2.932 94 H HA 0.575 5.101 4.556 -0.050 0.000 0.307 94 H C -2.354 172.806 175.328 -0.280 0.000 1.391 94 H CA -1.174 54.779 56.048 -0.159 0.000 1.130 94 H CB 1.467 31.151 29.762 -0.129 0.000 1.836 94 H HN 0.677 nan 8.280 nan 0.000 0.522 95 F N -0.147 119.753 119.950 -0.084 0.000 2.611 95 F HA 0.504 4.993 4.527 -0.064 0.000 0.324 95 F C 0.149 176.002 175.800 0.088 0.000 1.061 95 F CA -0.661 57.397 58.000 0.095 0.000 0.954 95 F CB 1.920 41.088 39.000 0.279 0.000 1.301 95 F HN 0.417 nan 8.300 nan 0.000 0.482 96 H N 0.044 119.442 119.070 0.547 0.000 2.589 96 H HA 0.363 4.890 4.556 -0.049 0.000 0.351 96 H C -1.479 174.179 175.328 0.549 0.000 1.074 96 H CA -0.918 55.351 56.048 0.367 0.000 1.203 96 H CB 2.122 32.057 29.762 0.290 0.000 1.558 96 H HN 0.819 nan 8.280 nan 0.000 0.522 97 W N 1.520 123.065 121.300 0.409 0.000 3.038 97 W HA 0.696 5.312 4.660 -0.073 0.000 0.347 97 W C -0.734 175.992 176.519 0.346 0.000 1.219 97 W CA -1.352 56.195 57.345 0.336 0.000 1.142 97 W CB 0.515 30.189 29.460 0.358 0.000 1.484 97 W HN 0.677 nan 8.180 nan 0.000 0.586 98 G N -0.241 108.846 108.800 0.478 0.000 2.601 98 G HA2 0.412 4.338 3.960 -0.056 0.000 0.317 98 G HA3 0.412 4.338 3.960 -0.056 0.000 0.317 98 G C 0.281 175.409 174.900 0.380 0.000 1.246 98 G CA -0.390 44.940 45.100 0.383 0.000 1.012 98 G HN 0.923 nan 8.290 nan 0.000 0.494 99 S N -1.396 114.483 115.700 0.299 0.000 2.501 99 S HA 0.251 4.687 4.470 -0.056 0.000 0.220 99 S C 0.548 175.256 174.600 0.180 0.000 0.997 99 S CA 0.248 58.587 58.200 0.232 0.000 0.919 99 S CB -0.104 63.211 63.200 0.193 0.000 0.778 99 S HN 0.194 nan 8.310 nan 0.000 0.523 100 L N 1.346 122.670 121.223 0.168 0.000 2.415 100 L HA 0.506 4.812 4.340 -0.056 0.000 0.256 100 L C -0.030 176.895 176.870 0.092 0.000 1.010 100 L CA -0.393 54.514 54.840 0.111 0.000 0.826 100 L CB 1.472 43.586 42.059 0.092 0.000 1.405 100 L HN -0.064 nan 8.230 nan 0.000 0.410 101 D N 1.184 121.618 120.400 0.057 0.000 2.264 101 D HA -0.060 4.546 4.640 -0.056 0.000 0.208 101 D C 1.693 177.999 176.300 0.010 0.000 0.966 101 D CA 1.242 55.265 54.000 0.038 0.000 0.864 101 D CB 0.294 41.105 40.800 0.018 0.000 0.933 101 D HN 0.844 nan 8.370 nan 0.000 0.499 102 G N -0.014 108.786 108.800 0.001 0.000 2.848 102 G HA2 -0.071 3.855 3.960 -0.056 0.000 0.208 102 G HA3 -0.071 3.855 3.960 -0.056 0.000 0.208 102 G C 0.520 175.374 174.900 -0.078 0.000 1.152 102 G CA 0.153 45.230 45.100 -0.039 0.000 0.789 102 G HN 0.387 nan 8.290 nan 0.000 0.531 103 Q N -3.490 116.270 119.800 -0.068 0.000 2.534 103 Q HA 0.595 4.901 4.340 -0.056 0.000 0.290 103 Q C 0.048 175.904 176.000 -0.240 0.000 0.991 103 Q CA -0.496 55.175 55.803 -0.220 0.000 0.783 103 Q CB 1.524 30.196 28.738 -0.110 0.000 1.470 103 Q HN 0.344 nan 8.270 nan 0.000 0.406 104 G N 0.619 109.006 108.800 -0.688 0.000 3.505 104 G HA2 -0.146 3.780 3.960 -0.056 0.000 0.210 104 G HA3 -0.146 3.780 3.960 -0.056 0.000 0.210 104 G C 0.039 174.760 174.900 -0.298 0.000 1.047 104 G CA 0.088 44.938 45.100 -0.415 0.000 0.884 104 G HN 1.126 nan 8.290 nan 0.000 0.434 105 S N 0.587 116.173 115.700 -0.189 0.000 2.593 105 S HA 0.580 5.017 4.470 -0.056 0.000 0.269 105 S C 0.823 175.421 174.600 -0.004 0.000 1.334 105 S CA 0.618 58.882 58.200 0.106 0.000 1.015 105 S CB 2.104 65.533 63.200 0.381 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.769 121.064 120.200 0.159 0.000 2.065 106 E HA 0.027 4.344 4.350 -0.056 0.000 0.191 106 E C -0.090 176.500 176.600 -0.015 0.000 0.960 106 E CA 0.460 56.911 56.400 0.085 0.000 0.824 106 E CB -0.237 29.452 29.700 -0.019 0.000 0.793 106 E HN 0.777 nan 8.360 nan 0.000 0.459 107 H N 0.722 119.906 119.070 0.190 0.000 2.771 107 H HA 0.095 4.617 4.556 -0.057 0.000 0.364 107 H C 0.087 175.584 175.328 0.282 0.000 1.133 107 H CA 0.569 56.742 56.048 0.209 0.000 1.423 107 H CB 0.785 30.703 29.762 0.260 0.000 1.425 107 H HN 0.055 nan 8.280 nan 0.000 0.606 108 T N -1.034 113.650 114.554 0.216 0.000 2.916 108 T HA 0.613 4.929 4.350 -0.056 0.000 0.292 108 T C -0.848 173.834 174.700 -0.030 0.000 1.055 108 T CA -1.039 61.085 62.100 0.041 0.000 1.009 108 T CB 1.274 70.114 68.868 -0.047 0.000 1.118 108 T HN 0.275 nan 8.240 nan 0.000 0.497 109 V N 2.367 122.203 119.914 -0.131 0.000 2.376 109 V HA 0.346 4.432 4.120 -0.056 0.000 0.287 109 V C -0.502 175.503 176.094 -0.148 0.000 1.015 109 V CA -0.696 61.500 62.300 -0.174 0.000 0.834 109 V CB 0.761 32.516 31.823 -0.113 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 4.985 125.300 120.400 -0.142 0.000 2.686 110 D HA -0.188 4.419 4.640 -0.056 0.000 0.235 110 D C 1.063 177.314 176.300 -0.083 0.000 1.160 110 D CA 0.977 54.927 54.000 -0.083 0.000 0.645 110 D CB -0.450 40.327 40.800 -0.038 0.000 1.039 110 D HN 0.849 nan 8.370 nan 0.000 0.423 111 K N -2.914 117.429 120.400 -0.094 0.000 3.547 111 K HA -0.272 4.015 4.320 -0.056 0.000 0.309 111 K C 0.583 177.108 176.600 -0.125 0.000 1.324 111 K CA 1.281 57.515 56.287 -0.089 0.000 0.988 111 K CB -1.421 31.040 32.500 -0.064 0.000 1.261 111 K HN 0.588 nan 8.250 nan 0.000 0.444 112 K N 2.520 122.818 120.400 -0.171 0.000 2.379 112 K HA 0.119 4.405 4.320 -0.056 0.000 0.284 112 K C -0.465 175.943 176.600 -0.321 0.000 1.044 112 K CA 0.127 56.254 56.287 -0.266 0.000 0.974 112 K CB 0.484 32.772 32.500 -0.354 0.000 0.962 112 K HN -0.004 nan 8.250 nan 0.000 0.474 113 K N 3.712 123.925 120.400 -0.312 0.000 2.211 113 K HA 0.165 4.452 4.320 -0.056 0.000 0.275 113 K C -0.815 175.582 176.600 -0.339 0.000 1.024 113 K CA -0.561 55.553 56.287 -0.288 0.000 0.887 113 K CB 0.796 33.115 32.500 -0.301 0.000 1.084 113 K HN 0.390 nan 8.250 nan 0.000 0.463 114 Y N 0.203 120.382 120.300 -0.202 0.000 2.340 114 Y HA 0.120 4.636 4.550 -0.057 0.000 0.327 114 Y C 1.503 177.376 175.900 -0.044 0.000 1.321 114 Y CA 0.024 58.062 58.100 -0.104 0.000 1.433 114 Y CB 0.838 39.280 38.460 -0.030 0.000 1.373 114 Y HN 0.725 nan 8.280 nan 0.000 0.538 115 A N 0.703 123.643 122.820 0.200 0.000 1.969 115 A HA 0.355 4.641 4.320 -0.056 0.000 0.218 115 A C 0.830 178.543 177.584 0.215 0.000 1.169 115 A CA 1.611 53.731 52.037 0.139 0.000 0.635 115 A CB -0.551 18.514 19.000 0.109 0.000 0.810 115 A HN 0.753 nan 8.150 nan 0.000 0.445 116 A N -1.786 121.213 122.820 0.299 0.000 2.536 116 A HA 0.676 4.962 4.320 -0.056 0.000 0.293 116 A C -1.067 176.772 177.584 0.426 0.000 1.119 116 A CA -0.137 52.141 52.037 0.401 0.000 0.654 116 A CB 0.704 19.980 19.000 0.460 0.000 1.291 116 A HN 0.234 nan 8.150 nan 0.000 0.439 117 E N -0.241 120.229 120.200 0.451 0.000 2.304 117 E HA 0.499 4.815 4.350 -0.056 0.000 0.277 117 E C -2.091 174.616 176.600 0.178 0.000 0.898 117 E CA -0.619 55.953 56.400 0.288 0.000 0.764 117 E CB 1.781 31.613 29.700 0.221 0.000 1.216 117 E HN 0.794 nan 8.360 nan 0.000 0.419 118 L N 4.484 125.735 121.223 0.047 0.000 2.307 118 L HA 0.442 4.748 4.340 -0.056 0.000 0.282 118 L C -1.442 175.352 176.870 -0.128 0.000 1.051 118 L CA -0.049 54.622 54.840 -0.282 0.000 0.804 118 L CB 0.986 42.865 42.059 -0.300 0.000 1.197 118 L HN 0.637 nan 8.230 nan 0.000 0.431 119 H N 5.587 124.500 119.070 -0.263 0.000 2.708 119 H HA 0.453 4.975 4.556 -0.057 0.000 0.320 119 H C -1.059 174.149 175.328 -0.200 0.000 0.991 119 H CA -0.829 55.120 56.048 -0.166 0.000 1.243 119 H CB 1.317 30.984 29.762 -0.159 0.000 1.446 119 H HN 0.493 nan 8.280 nan 0.000 0.502 120 L N 4.632 125.892 121.223 0.061 0.000 2.257 120 L HA 0.296 4.602 4.340 -0.056 0.000 0.290 120 L C -0.444 176.396 176.870 -0.051 0.000 1.044 120 L CA -0.730 54.125 54.840 0.025 0.000 0.810 120 L CB 1.172 43.285 42.059 0.089 0.000 1.193 120 L HN 0.347 nan 8.230 nan 0.000 0.425 121 V N 2.699 122.539 119.914 -0.123 0.000 2.394 121 V HA 0.412 4.498 4.120 -0.056 0.000 0.282 121 V C -0.612 175.395 176.094 -0.146 0.000 1.031 121 V CA -0.700 61.595 62.300 -0.009 0.000 0.881 121 V CB 1.106 33.026 31.823 0.161 0.000 0.982 121 V HN 0.637 nan 8.190 nan 0.000 0.451 122 H N 3.258 122.417 119.070 0.148 0.000 2.717 122 H HA 0.594 5.118 4.556 -0.054 0.000 0.366 122 H C -0.794 174.749 175.328 0.358 0.000 1.132 122 H CA -0.686 55.468 56.048 0.177 0.000 1.180 122 H CB 1.496 31.312 29.762 0.089 0.000 1.678 122 H HN 0.798 nan 8.280 nan 0.000 0.537 123 W N 1.463 122.978 121.300 0.358 0.000 2.606 123 W HA 0.417 5.043 4.660 -0.057 0.000 0.332 123 W C -0.541 175.980 176.519 0.003 0.000 1.052 123 W CA -0.930 56.553 57.345 0.230 0.000 1.223 123 W CB 0.836 30.424 29.460 0.214 0.000 1.383 123 W HN 0.472 nan 8.180 nan 0.000 0.524 124 N N 3.488 122.155 118.700 -0.056 0.000 2.423 124 N HA -0.035 4.671 4.740 -0.056 0.000 0.275 124 N C 0.647 176.046 175.510 -0.185 0.000 1.283 124 N CA 0.597 53.243 53.050 -0.673 0.000 0.932 124 N CB 0.636 38.770 38.487 -0.588 0.000 1.185 124 N HN 0.540 nan 8.380 nan 0.000 0.483 128 Y N 1.487 121.824 120.300 0.062 0.000 2.485 128 Y HA 0.324 4.840 4.550 -0.056 0.000 0.260 128 Y C 1.723 177.647 175.900 0.040 0.000 1.173 128 Y CA 0.109 58.232 58.100 0.037 0.000 1.252 128 Y CB 1.452 39.909 38.460 -0.004 0.000 1.123 128 Y HN 0.439 nan 8.280 nan 0.000 0.524 129 G N 1.018 109.961 108.800 0.237 0.000 2.550 129 G HA2 -0.369 3.558 3.960 -0.056 0.000 0.233 129 G HA3 -0.369 3.558 3.960 -0.056 0.000 0.233 129 G C -0.037 174.842 174.900 -0.034 0.000 1.170 129 G CA 0.911 46.106 45.100 0.157 0.000 0.693 129 G HN 0.489 nan 8.290 nan 0.000 0.512 130 D N -1.949 118.250 120.400 -0.336 0.000 2.692 130 D HA 0.515 5.122 4.640 -0.056 0.000 0.303 130 D C 0.660 176.376 176.300 -0.974 0.000 1.278 130 D CA -0.240 53.158 54.000 -1.003 0.000 0.852 130 D CB -0.178 40.319 40.800 -0.506 0.000 1.375 130 D HN 0.283 nan 8.370 nan 0.000 0.453 131 F N 0.806 119.998 119.950 -1.264 0.000 2.095 131 F HA 0.049 4.546 4.527 -0.050 0.000 0.298 131 F C 2.209 177.821 175.800 -0.314 0.000 1.104 131 F CA 2.677 60.255 58.000 -0.703 0.000 1.232 131 F CB -0.353 38.351 39.000 -0.494 0.000 0.987 131 F HN 0.504 nan 8.300 nan 0.000 0.475 132 G N 0.088 108.807 108.800 -0.135 0.000 2.422 132 G HA2 -0.230 3.696 3.960 -0.056 0.000 0.218 132 G HA3 -0.230 3.696 3.960 -0.056 0.000 0.218 132 G C 1.787 176.566 174.900 -0.202 0.000 1.146 132 G CA 0.620 45.654 45.100 -0.111 0.000 0.769 132 G HN 0.185 nan 8.290 nan 0.000 0.547 133 K N 0.608 120.887 120.400 -0.202 0.000 2.116 133 K HA 0.164 4.450 4.320 -0.056 0.000 0.203 133 K C 2.916 179.350 176.600 -0.277 0.000 1.052 133 K CA 0.908 57.087 56.287 -0.181 0.000 0.952 133 K CB -0.382 32.066 32.500 -0.088 0.000 0.729 133 K HN 0.238 nan 8.250 nan 0.000 0.446 134 A N 1.377 124.038 122.820 -0.265 0.000 1.940 134 A HA -0.132 4.154 4.320 -0.056 0.000 0.219 134 A C 2.045 179.405 177.584 -0.374 0.000 1.176 134 A CA 1.873 53.756 52.037 -0.258 0.000 0.631 134 A CB -0.732 18.245 19.000 -0.038 0.000 0.814 134 A HN 0.174 nan 8.150 nan 0.000 0.446 135 V N -2.601 117.030 119.914 -0.471 0.000 3.590 135 V HA -0.021 4.066 4.120 -0.056 0.000 0.272 135 V C 1.113 177.055 176.094 -0.253 0.000 1.233 135 V CA 1.466 63.535 62.300 -0.385 0.000 1.182 135 V CB -1.067 30.479 31.823 -0.462 0.000 0.901 135 V HN 0.619 nan 8.190 nan 0.000 0.485 136 Q N 0.038 119.674 119.800 -0.274 0.000 2.219 136 Q HA 0.291 4.597 4.340 -0.056 0.000 0.209 136 Q C -0.186 175.665 176.000 -0.250 0.000 0.854 136 Q CA -0.036 55.637 55.803 -0.218 0.000 0.960 136 Q CB 0.564 29.184 28.738 -0.196 0.000 1.116 136 Q HN 0.668 nan 8.270 nan 0.000 0.500 137 Q N 0.319 119.928 119.800 -0.318 0.000 2.365 137 Q HA 0.241 4.547 4.340 -0.056 0.000 0.269 137 Q C -2.074 173.837 176.000 -0.149 0.000 1.061 137 Q CA -2.205 53.399 55.803 -0.332 0.000 0.816 137 Q CB 1.523 29.799 28.738 -0.770 0.000 1.325 137 Q HN -0.110 nan 8.270 nan 0.000 0.446 138 P HA -0.132 nan 4.420 nan 0.000 0.222 138 P C 0.080 177.405 177.300 0.042 0.000 1.147 138 P CA 1.293 64.392 63.100 -0.001 0.000 0.790 138 P CB 0.356 32.068 31.700 0.019 0.000 0.780 139 D N -1.402 119.054 120.400 0.093 0.000 2.772 139 D HA 0.168 4.774 4.640 -0.056 0.000 0.272 139 D C 1.470 177.955 176.300 0.307 0.000 1.314 139 D CA -0.584 53.532 54.000 0.195 0.000 0.835 139 D CB -0.850 40.084 40.800 0.223 0.000 1.080 139 D HN 0.009 nan 8.370 nan 0.000 0.482 140 G N 0.058 108.962 108.800 0.174 0.000 2.494 140 G HA2 0.176 4.102 3.960 -0.056 0.000 0.216 140 G HA3 0.176 4.102 3.960 -0.056 0.000 0.216 140 G C 0.584 175.641 174.900 0.261 0.000 1.140 140 G CA 0.187 45.397 45.100 0.184 0.000 0.801 140 G HN 0.287 nan 8.290 nan 0.000 0.536 141 L N -0.174 121.186 121.223 0.229 0.000 2.323 141 L HA 0.768 5.074 4.340 -0.056 0.000 0.265 141 L C -0.578 176.359 176.870 0.112 0.000 1.012 141 L CA -1.181 53.804 54.840 0.242 0.000 0.820 141 L CB 2.446 44.543 42.059 0.063 0.000 1.334 141 L HN 0.014 nan 8.230 nan 0.000 0.427 142 A N 1.694 124.522 122.820 0.014 0.000 2.353 142 A HA 0.750 5.037 4.320 -0.056 0.000 0.299 142 A C -1.105 176.337 177.584 -0.237 0.000 1.089 142 A CA -0.454 51.365 52.037 -0.362 0.000 0.736 142 A CB 1.584 20.110 19.000 -0.790 0.000 1.195 142 A HN 0.340 nan 8.150 nan 0.000 0.447 143 V N 3.711 123.301 119.914 -0.541 0.000 2.384 143 V HA 0.358 4.445 4.120 -0.056 0.000 0.287 143 V C -0.060 175.820 176.094 -0.357 0.000 1.020 143 V CA -0.518 61.457 62.300 -0.540 0.000 0.850 143 V CB 1.550 32.660 31.823 -1.188 0.000 0.987 143 V HN 0.825 nan 8.190 nan 0.000 0.436 144 L N 4.754 125.936 121.223 -0.068 0.000 2.260 144 L HA 0.654 4.960 4.340 -0.056 0.000 0.289 144 L C 0.637 177.575 176.870 0.114 0.000 1.057 144 L CA 0.026 54.865 54.840 -0.002 0.000 0.811 144 L CB 0.806 42.894 42.059 0.050 0.000 1.184 144 L HN 0.822 nan 8.230 nan 0.000 0.429 145 G N 6.101 115.000 108.800 0.165 0.000 2.356 145 G HA2 0.645 4.571 3.960 -0.056 0.000 0.322 145 G HA3 0.645 4.571 3.960 -0.056 0.000 0.322 145 G C -0.854 174.010 174.900 -0.059 0.000 1.125 145 G CA -0.439 44.801 45.100 0.232 0.000 0.885 145 G HN 0.580 nan 8.290 nan 0.000 0.467 146 I N 1.527 122.041 120.570 -0.093 0.000 2.512 146 I HA 0.284 4.421 4.170 -0.056 0.000 0.287 146 I C -0.880 175.151 176.117 -0.144 0.000 1.069 146 I CA -0.649 60.564 61.300 -0.146 0.000 1.056 146 I CB 2.117 40.101 38.000 -0.026 0.000 1.229 146 I HN 0.241 nan 8.210 nan 0.000 0.429 147 F N 5.877 125.792 119.950 -0.057 0.000 2.418 147 F HA 0.365 4.858 4.527 -0.057 0.000 0.341 147 F C -0.003 175.729 175.800 -0.112 0.000 1.120 147 F CA -0.323 57.550 58.000 -0.211 0.000 1.232 147 F CB 0.575 39.056 39.000 -0.866 0.000 1.175 147 F HN 0.157 nan 8.300 nan 0.000 0.569 148 L N 3.400 124.763 121.223 0.232 0.000 2.313 148 L HA 0.442 4.748 4.340 -0.056 0.000 0.283 148 L C -0.273 176.745 176.870 0.246 0.000 1.013 148 L CA -0.670 54.293 54.840 0.206 0.000 0.816 148 L CB 1.610 43.800 42.059 0.218 0.000 1.236 148 L HN 0.611 nan 8.230 nan 0.000 0.419 149 K N 1.875 122.400 120.400 0.208 0.000 2.295 149 K HA 0.838 5.124 4.320 -0.056 0.000 0.239 149 K C -1.194 175.461 176.600 0.092 0.000 0.991 149 K CA -0.957 55.453 56.287 0.204 0.000 0.845 149 K CB 1.867 34.513 32.500 0.245 0.000 1.197 149 K HN 0.149 nan 8.250 nan 0.000 0.441 150 V N 1.362 121.310 119.914 0.057 0.000 2.432 150 V HA 0.552 4.639 4.120 -0.056 0.000 0.275 150 V C 0.448 176.551 176.094 0.014 0.000 1.043 150 V CA 0.483 62.791 62.300 0.012 0.000 0.925 150 V CB 0.322 32.143 31.823 -0.003 0.000 0.985 150 V HN 1.097 nan 8.190 nan 0.000 0.466 151 G N 3.385 112.188 108.800 0.005 0.000 2.947 151 G HA2 0.224 4.150 3.960 -0.056 0.000 0.115 151 G HA3 0.224 4.150 3.960 -0.056 0.000 0.115 151 G C -0.289 174.611 174.900 -0.000 0.000 1.214 151 G CA -0.167 44.937 45.100 0.007 0.000 1.324 151 G HN 0.540 nan 8.290 nan 0.000 0.645 152 S N 0.953 116.656 115.700 0.006 0.000 2.572 152 S HA 0.554 4.990 4.470 -0.056 0.000 0.279 152 S C 0.761 175.361 174.600 -0.000 0.000 1.341 152 S CA 0.206 58.408 58.200 0.004 0.000 1.043 152 S CB 1.186 64.392 63.200 0.009 0.000 0.887 152 S HN 1.229 nan 8.310 nan 0.000 0.516 153 A N 1.985 124.803 122.820 -0.004 0.000 2.483 153 A HA 0.316 4.602 4.320 -0.056 0.000 0.238 153 A C 0.269 177.861 177.584 0.013 0.000 1.070 153 A CA -0.034 52.000 52.037 -0.005 0.000 0.770 153 A CB -0.012 18.986 19.000 -0.004 0.000 1.008 153 A HN 0.580 nan 8.150 nan 0.000 0.497 154 K N 2.600 123.013 120.400 0.021 0.000 2.268 154 K HA 0.444 4.730 4.320 -0.056 0.000 0.276 154 K C -2.257 174.385 176.600 0.070 0.000 1.080 154 K CA -2.199 54.119 56.287 0.051 0.000 0.910 154 K CB 1.055 33.598 32.500 0.072 0.000 1.163 154 K HN 0.286 nan 8.250 nan 0.000 0.465 155 P HA -0.068 nan 4.420 nan 0.000 0.218 155 P C 0.781 178.146 177.300 0.108 0.000 1.149 155 P CA 0.943 64.085 63.100 0.069 0.000 0.817 155 P CB 0.337 32.066 31.700 0.048 0.000 0.785 156 G N -0.896 107.976 108.800 0.121 0.000 2.744 156 G HA2 -0.118 3.809 3.960 -0.056 0.000 0.211 156 G HA3 -0.118 3.809 3.960 -0.056 0.000 0.211 156 G C 1.199 176.305 174.900 0.343 0.000 1.143 156 G CA 0.046 45.245 45.100 0.165 0.000 0.788 156 G HN 0.216 nan 8.290 nan 0.000 0.534 157 L N -0.249 121.152 121.223 0.297 0.000 2.477 157 L HA 0.300 4.606 4.340 -0.056 0.000 0.220 157 L C 2.474 179.509 176.870 0.276 0.000 1.106 157 L CA 0.927 55.976 54.840 0.348 0.000 0.851 157 L CB 0.105 42.305 42.059 0.234 0.000 0.994 157 L HN 0.172 nan 8.230 nan 0.000 0.462 158 Q N 0.273 120.199 119.800 0.209 0.000 2.135 158 Q HA -0.235 4.071 4.340 -0.056 0.000 0.204 158 Q C 2.085 178.190 176.000 0.175 0.000 0.981 158 Q CA 1.910 57.800 55.803 0.144 0.000 0.856 158 Q CB -0.050 28.747 28.738 0.099 0.000 0.902 158 Q HN 0.452 nan 8.270 nan 0.000 0.425 159 K N -1.040 119.527 120.400 0.277 0.000 2.063 159 K HA -0.144 4.143 4.320 -0.056 0.000 0.208 159 K C 1.959 178.765 176.600 0.343 0.000 1.048 159 K CA 1.587 58.069 56.287 0.325 0.000 0.928 159 K CB -0.228 32.534 32.500 0.437 0.000 0.713 159 K HN 0.066 nan 8.250 nan 0.000 0.442 160 V N 0.738 120.817 119.914 0.275 0.000 2.261 160 V HA -0.243 3.843 4.120 -0.056 0.000 0.246 160 V C 2.237 178.237 176.094 -0.158 0.000 1.047 160 V CA 1.622 63.892 62.300 -0.050 0.000 1.015 160 V CB -0.453 31.392 31.823 0.036 0.000 0.642 160 V HN 0.097 nan 8.190 nan 0.000 0.446 161 V N 0.324 120.230 119.914 -0.013 0.000 2.332 161 V HA -0.287 3.800 4.120 -0.056 0.000 0.248 161 V C 2.209 178.252 176.094 -0.086 0.000 1.055 161 V CA 2.296 64.568 62.300 -0.047 0.000 1.038 161 V CB -0.709 31.119 31.823 0.008 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.826 119.559 120.400 -0.025 0.000 2.312 162 D HA -0.070 4.536 4.640 -0.056 0.000 0.211 162 D C 1.845 178.113 176.300 -0.052 0.000 0.964 162 D CA 0.826 54.813 54.000 -0.021 0.000 0.877 162 D CB 0.270 41.087 40.800 0.028 0.000 0.924 162 D HN 0.367 nan 8.370 nan 0.000 0.515 163 V N 0.492 120.346 119.914 -0.101 0.000 3.506 163 V HA 0.022 4.108 4.120 -0.056 0.000 0.263 163 V C 2.062 178.005 176.094 -0.252 0.000 1.203 163 V CA 0.293 62.508 62.300 -0.142 0.000 1.133 163 V CB -0.037 31.708 31.823 -0.130 0.000 0.802 163 V HN 0.129 nan 8.190 nan 0.000 0.459 164 L N -0.396 120.636 121.223 -0.320 0.000 2.131 164 L HA -0.148 4.158 4.340 -0.056 0.000 0.210 164 L C 2.220 178.955 176.870 -0.225 0.000 1.092 164 L CA 1.509 56.123 54.840 -0.377 0.000 0.759 164 L CB -0.697 41.099 42.059 -0.438 0.000 0.903 164 L HN 0.318 nan 8.230 nan 0.000 0.435 165 D N -0.005 120.301 120.400 -0.155 0.000 2.158 165 D HA -0.178 4.428 4.640 -0.056 0.000 0.197 165 D C 2.316 178.560 176.300 -0.093 0.000 0.995 165 D CA 1.792 55.731 54.000 -0.101 0.000 0.846 165 D CB -0.008 40.749 40.800 -0.072 0.000 0.941 165 D HN 0.372 nan 8.370 nan 0.000 0.456 166 S N -0.232 115.405 115.700 -0.106 0.000 2.562 166 S HA -0.017 4.420 4.470 -0.056 0.000 0.221 166 S C 1.372 175.913 174.600 -0.098 0.000 0.975 166 S CA -0.135 58.013 58.200 -0.087 0.000 0.918 166 S CB -0.386 62.769 63.200 -0.075 0.000 0.772 166 S HN 0.436 nan 8.310 nan 0.000 0.531 167 I N -2.273 118.217 120.570 -0.133 0.000 3.176 167 I HA 0.506 4.643 4.170 -0.056 0.000 0.339 167 I C 0.990 177.045 176.117 -0.103 0.000 1.505 167 I CA -0.750 60.476 61.300 -0.123 0.000 0.969 167 I CB 0.491 38.393 38.000 -0.164 0.000 1.636 167 I HN -0.058 nan 8.210 nan 0.000 0.523 168 K N 1.644 121.995 120.400 -0.082 0.000 2.103 168 K HA -0.057 4.229 4.320 -0.056 0.000 0.207 168 K C 0.572 177.149 176.600 -0.038 0.000 1.048 168 K CA 1.895 58.145 56.287 -0.062 0.000 0.930 168 K CB 0.069 32.540 32.500 -0.048 0.000 0.716 168 K HN 0.695 nan 8.250 nan 0.000 0.444 169 T N -1.329 113.205 114.554 -0.033 0.000 2.932 169 T HA 0.236 4.553 4.350 -0.056 0.000 0.289 169 T C -0.666 174.021 174.700 -0.022 0.000 1.039 169 T CA -1.095 60.993 62.100 -0.019 0.000 1.024 169 T CB 1.974 70.832 68.868 -0.017 0.000 1.090 169 T HN 0.077 nan 8.240 nan 0.000 0.496 170 K N 0.303 120.692 120.400 -0.019 0.000 2.504 170 K HA 0.228 4.514 4.320 -0.056 0.000 0.278 170 K C 1.425 178.000 176.600 -0.041 0.000 1.025 170 K CA 1.498 57.762 56.287 -0.038 0.000 1.093 170 K CB -0.734 31.731 32.500 -0.059 0.000 0.873 170 K HN 1.144 nan 8.250 nan 0.000 0.483 171 G N 3.033 111.808 108.800 -0.042 0.000 2.217 171 G HA2 -0.209 3.717 3.960 -0.056 0.000 0.246 171 G HA3 -0.209 3.717 3.960 -0.056 0.000 0.246 171 G C -0.317 174.562 174.900 -0.036 0.000 0.990 171 G CA -0.026 45.051 45.100 -0.039 0.000 0.627 171 G HN 0.554 nan 8.290 nan 0.000 0.522 172 K N 1.280 121.657 120.400 -0.038 0.000 2.218 172 K HA 0.616 4.903 4.320 -0.056 0.000 0.276 172 K C 0.465 177.033 176.600 -0.052 0.000 1.022 172 K CA 0.532 56.793 56.287 -0.044 0.000 0.946 172 K CB 1.603 34.074 32.500 -0.049 0.000 1.000 172 K HN 0.799 nan 8.250 nan 0.000 0.468 173 S N -0.430 115.237 115.700 -0.054 0.000 2.627 173 S HA 0.850 5.286 4.470 -0.056 0.000 0.283 173 S C -1.236 173.328 174.600 -0.061 0.000 1.127 173 S CA -0.958 57.204 58.200 -0.063 0.000 0.863 173 S CB 2.190 65.361 63.200 -0.050 0.000 1.121 173 S HN 0.626 nan 8.310 nan 0.000 0.479 174 A N 0.888 123.668 122.820 -0.067 0.000 2.486 174 A HA 0.638 4.924 4.320 -0.056 0.000 0.300 174 A C -0.726 176.865 177.584 0.011 0.000 1.048 174 A CA -0.683 51.333 52.037 -0.034 0.000 0.696 174 A CB 1.213 20.183 19.000 -0.049 0.000 1.278 174 A HN 0.943 nan 8.150 nan 0.000 0.405 175 D N 0.498 120.916 120.400 0.031 0.000 2.571 175 D HA 0.068 4.674 4.640 -0.056 0.000 0.231 175 D C -1.298 175.096 176.300 0.157 0.000 1.133 175 D CA 1.179 55.212 54.000 0.055 0.000 0.862 175 D CB 0.197 41.014 40.800 0.028 0.000 1.179 175 D HN 0.330 nan 8.370 nan 0.000 0.474 176 F N 3.088 122.987 119.950 -0.085 0.000 2.766 176 F HA 0.102 4.603 4.527 -0.044 0.000 0.355 176 F C -0.265 175.490 175.800 -0.075 0.000 1.434 176 F CA -0.488 57.458 58.000 -0.091 0.000 1.139 176 F CB 0.474 39.380 39.000 -0.156 0.000 1.816 176 F HN 0.131 nan 8.300 nan 0.000 0.600 177 T N -1.639 112.819 114.554 -0.159 0.000 2.918 177 T HA 0.363 4.680 4.350 -0.056 0.000 0.283 177 T C 0.441 175.032 174.700 -0.182 0.000 1.001 177 T CA -0.266 61.751 62.100 -0.138 0.000 1.041 177 T CB 1.287 70.114 68.868 -0.069 0.000 1.028 177 T HN 0.448 nan 8.240 nan 0.000 0.511 178 N N -1.480 117.161 118.700 -0.099 0.000 2.741 178 N HA -0.182 4.524 4.740 -0.056 0.000 0.250 178 N C -0.975 174.491 175.510 -0.074 0.000 1.115 178 N CA 0.474 53.483 53.050 -0.068 0.000 0.724 178 N CB -1.833 36.615 38.487 -0.066 0.000 1.090 178 N HN 0.647 nan 8.380 nan 0.000 0.558 179 F N 1.629 121.442 119.950 -0.227 0.000 2.410 179 F HA 0.346 4.844 4.527 -0.048 0.000 0.348 179 F C 0.247 176.112 175.800 0.108 0.000 1.106 179 F CA -1.025 56.893 58.000 -0.138 0.000 1.163 179 F CB 0.758 39.635 39.000 -0.206 0.000 1.129 179 F HN -0.038 nan 8.300 nan 0.000 0.516 180 D N 8.497 128.439 120.400 -0.764 0.000 2.412 180 D HA 0.266 4.872 4.640 -0.056 0.000 0.224 180 D C -1.843 174.115 176.300 -0.571 0.000 1.093 180 D CA -2.341 51.399 54.000 -0.433 0.000 0.850 180 D CB 1.647 42.287 40.800 -0.267 0.000 1.046 180 D HN 0.307 nan 8.370 nan 0.000 0.507 181 P HA -0.002 nan 4.420 nan 0.000 0.237 181 P C 1.019 178.347 177.300 0.047 0.000 1.178 181 P CA 0.164 63.246 63.100 -0.030 0.000 0.766 181 P CB 0.455 32.118 31.700 -0.061 0.000 0.876 182 R N -0.042 120.501 120.500 0.071 0.000 2.193 182 R HA -0.026 4.280 4.340 -0.056 0.000 0.229 182 R C 2.385 178.698 176.300 0.021 0.000 1.110 182 R CA 1.355 57.509 56.100 0.090 0.000 0.988 182 R CB -0.933 29.401 30.300 0.055 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.128 108.907 108.800 -0.035 0.000 2.848 183 G HA2 -0.071 3.855 3.960 -0.056 0.000 0.208 183 G HA3 -0.071 3.855 3.960 -0.056 0.000 0.208 183 G C 1.118 176.053 174.900 0.059 0.000 1.152 183 G CA 0.028 45.123 45.100 -0.009 0.000 0.789 183 G HN 0.169 nan 8.290 nan 0.000 0.531 184 L N 0.031 121.295 121.223 0.069 0.000 2.640 184 L HA 0.390 4.696 4.340 -0.056 0.000 0.230 184 L C 0.381 177.289 176.870 0.063 0.000 1.123 184 L CA -0.154 54.743 54.840 0.095 0.000 0.900 184 L CB 0.119 42.211 42.059 0.055 0.000 1.146 184 L HN 0.055 nan 8.230 nan 0.000 0.484 185 L N 1.511 122.762 121.223 0.046 0.000 2.334 185 L HA 0.393 4.699 4.340 -0.056 0.000 0.277 185 L C -1.857 175.023 176.870 0.017 0.000 1.075 185 L CA -1.879 52.975 54.840 0.025 0.000 0.804 185 L CB 0.756 42.818 42.059 0.006 0.000 1.174 185 L HN -0.152 nan 8.230 nan 0.000 0.438 186 P HA 0.036 nan 4.420 nan 0.000 0.277 186 P C 0.167 177.459 177.300 -0.013 0.000 1.276 186 P CA -0.444 62.658 63.100 0.003 0.000 0.788 186 P CB 0.792 32.492 31.700 0.000 0.000 1.114 187 E N -0.050 120.139 120.200 -0.018 0.000 2.047 187 E HA -0.093 4.223 4.350 -0.056 0.000 0.191 187 E C 0.580 177.155 176.600 -0.041 0.000 0.987 187 E CA 0.639 57.023 56.400 -0.027 0.000 0.799 187 E CB -0.263 29.422 29.700 -0.024 0.000 0.752 187 E HN 0.329 nan 8.360 nan 0.000 0.449 188 S N -0.454 115.214 115.700 -0.053 0.000 2.562 188 S HA 0.241 4.678 4.470 -0.056 0.000 0.275 188 S C 0.503 175.065 174.600 -0.063 0.000 1.281 188 S CA -0.692 57.465 58.200 -0.072 0.000 1.045 188 S CB 1.047 64.179 63.200 -0.115 0.000 0.962 188 S HN 0.361 nan 8.310 nan 0.000 0.503 189 L N 2.837 124.033 121.223 -0.045 0.000 2.741 189 L HA 0.291 4.597 4.340 -0.056 0.000 0.237 189 L C -0.128 176.785 176.870 0.071 0.000 1.178 189 L CA -0.311 54.531 54.840 0.003 0.000 0.973 189 L CB -0.130 41.932 42.059 0.005 0.000 1.255 189 L HN 0.541 nan 8.230 nan 0.000 0.498 190 D N 1.309 121.667 120.400 -0.070 0.000 2.488 190 D HA 0.152 4.758 4.640 -0.056 0.000 0.238 190 D C -0.456 175.774 176.300 -0.116 0.000 1.138 190 D CA 0.858 54.755 54.000 -0.172 0.000 0.873 190 D CB 0.502 40.960 40.800 -0.571 0.000 1.183 190 D HN 0.144 nan 8.370 nan 0.000 0.458 191 Y N -1.192 119.068 120.300 -0.068 0.000 2.638 191 Y HA 0.581 5.098 4.550 -0.055 0.000 0.335 191 Y C -1.490 174.359 175.900 -0.085 0.000 1.155 191 Y CA -1.493 56.546 58.100 -0.101 0.000 1.046 191 Y CB 0.913 39.364 38.460 -0.014 0.000 1.303 191 Y HN 0.229 nan 8.280 nan 0.000 0.460 192 W N 1.062 122.617 121.300 0.424 0.000 2.570 192 W HA 0.634 5.260 4.660 -0.057 0.000 0.337 192 W C -0.612 176.162 176.519 0.426 0.000 1.067 192 W CA -0.709 56.826 57.345 0.316 0.000 1.229 192 W CB 2.277 31.892 29.460 0.258 0.000 1.355 192 W HN 0.724 nan 8.180 nan 0.000 0.555 193 T N 2.507 117.411 114.554 0.583 0.000 2.912 193 T HA 0.665 4.981 4.350 -0.056 0.000 0.299 193 T C -1.670 173.285 174.700 0.425 0.000 1.052 193 T CA -0.253 62.108 62.100 0.435 0.000 0.996 193 T CB 1.344 70.420 68.868 0.346 0.000 1.070 193 T HN 0.333 nan 8.240 nan 0.000 0.465 194 Y N 1.961 122.395 120.300 0.223 0.000 2.641 194 Y HA 0.746 5.262 4.550 -0.057 0.000 0.333 194 Y C -3.234 172.794 175.900 0.213 0.000 1.174 194 Y CA -2.446 55.764 58.100 0.183 0.000 1.057 194 Y CB 0.801 39.356 38.460 0.158 0.000 1.322 194 Y HN 0.391 nan 8.280 nan 0.000 0.457 195 P HA 0.485 nan 4.420 nan 0.000 0.281 195 P C -0.419 176.975 177.300 0.156 0.000 1.252 195 P CA 0.476 63.617 63.100 0.067 0.000 0.778 195 P CB 1.862 33.634 31.700 0.120 0.000 0.895 196 G N 1.576 110.465 108.800 0.148 0.000 2.896 196 G HA2 0.628 4.554 3.960 -0.056 0.000 0.247 196 G HA3 0.628 4.554 3.960 -0.056 0.000 0.247 196 G C -1.052 174.035 174.900 0.311 0.000 1.187 196 G CA -0.323 44.983 45.100 0.344 0.000 0.837 196 G HN 0.663 nan 8.290 nan 0.000 0.559 197 S N -1.398 114.566 115.700 0.441 0.000 2.685 197 S HA 0.715 5.151 4.470 -0.056 0.000 0.282 197 S C -0.517 174.310 174.600 0.379 0.000 1.159 197 S CA -0.770 57.605 58.200 0.292 0.000 0.833 197 S CB 1.095 64.413 63.200 0.196 0.000 1.151 197 S HN 0.662 nan 8.310 nan 0.000 0.485 198 L N 1.672 123.016 121.223 0.201 0.000 2.485 198 L HA 0.218 4.524 4.340 -0.056 0.000 0.275 198 L C 1.814 178.809 176.870 0.208 0.000 1.207 198 L CA 0.173 55.136 54.840 0.204 0.000 0.855 198 L CB 0.525 42.621 42.059 0.062 0.000 1.114 198 L HN 1.102 nan 8.230 nan 0.000 0.485 199 T N -3.286 111.440 114.554 0.287 0.000 3.107 199 T HA 0.048 4.364 4.350 -0.056 0.000 0.249 199 T C 0.629 175.427 174.700 0.164 0.000 1.096 199 T CA 0.175 62.422 62.100 0.245 0.000 1.012 199 T CB -0.222 68.808 68.868 0.268 0.000 0.977 199 T HN 0.732 nan 8.240 nan 0.000 0.527 200 T N -0.809 113.685 114.554 -0.100 0.000 2.932 200 T HA 0.640 4.956 4.350 -0.056 0.000 0.289 200 T C -3.305 170.726 174.700 -1.114 0.000 1.039 200 T CA -2.557 59.087 62.100 -0.759 0.000 1.024 200 T CB 1.572 70.061 68.868 -0.632 0.000 1.090 200 T HN -0.214 nan 8.240 nan 0.000 0.496 201 P HA 0.115 nan 4.420 nan 0.000 0.264 201 P C -1.761 174.825 177.300 -1.190 0.000 1.179 201 P CA -0.950 60.980 63.100 -1.951 0.000 0.763 201 P CB 0.046 30.015 31.700 -2.884 0.000 0.806 202 P HA 0.106 nan 4.420 nan 0.000 0.255 202 P C 0.137 177.162 177.300 -0.460 0.000 1.301 202 P CA 0.111 62.720 63.100 -0.818 0.000 0.817 202 P CB -0.066 31.495 31.700 -0.231 0.000 1.259 203 L N -2.378 118.594 121.223 -0.419 0.000 3.839 203 L HA -0.212 4.094 4.340 -0.056 0.000 0.416 203 L C 0.306 177.149 176.870 -0.046 0.000 1.195 203 L CA 0.127 54.861 54.840 -0.177 0.000 0.946 203 L CB -2.265 39.715 42.059 -0.132 0.000 1.891 203 L HN 0.099 nan 8.230 nan 0.000 0.963 204 L N 0.653 121.845 121.223 -0.052 0.000 2.490 204 L HA 0.027 4.334 4.340 -0.056 0.000 0.274 204 L C 1.250 178.131 176.870 0.019 0.000 1.201 204 L CA 0.383 55.214 54.840 -0.016 0.000 0.869 204 L CB 0.182 42.215 42.059 -0.043 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.572 122.788 120.200 0.027 0.000 1.979 205 E HA 0.113 4.429 4.350 -0.056 0.000 0.285 205 E C -0.172 176.443 176.600 0.025 0.000 1.188 205 E CA -0.225 56.207 56.400 0.052 0.000 1.214 205 E CB 0.185 29.922 29.700 0.060 0.000 1.210 205 E HN 0.639 nan 8.360 nan 0.000 0.477 206 C N 1.143 120.448 119.300 0.009 0.000 3.785 206 C HA 0.191 4.618 4.460 -0.056 0.000 0.312 206 C C 0.409 175.385 174.990 -0.023 0.000 1.566 206 C CA -0.390 58.613 59.018 -0.025 0.000 1.837 206 C CB 0.164 27.854 27.740 -0.083 0.000 2.826 206 C HN 0.269 nan 8.230 nan 0.000 0.667 207 V N 1.744 121.636 119.914 -0.038 0.000 2.435 207 V HA 0.381 4.468 4.120 -0.056 0.000 0.290 207 V C 0.155 176.126 176.094 -0.205 0.000 1.030 207 V CA 0.217 62.407 62.300 -0.184 0.000 0.881 207 V CB 1.643 33.231 31.823 -0.391 0.000 0.983 207 V HN 0.306 nan 8.190 nan 0.000 0.445 208 T N 4.668 119.060 114.554 -0.271 0.000 2.727 208 T HA 0.288 4.604 4.350 -0.056 0.000 0.298 208 T C -0.506 173.946 174.700 -0.412 0.000 0.942 208 T CA -0.032 61.909 62.100 -0.266 0.000 0.997 208 T CB 0.064 68.785 68.868 -0.246 0.000 0.917 208 T HN 0.571 nan 8.240 nan 0.000 0.487 209 W N 3.667 124.731 121.300 -0.393 0.000 2.316 209 W HA 0.551 5.175 4.660 -0.060 0.000 0.311 209 W C -0.010 176.354 176.519 -0.260 0.000 1.217 209 W CA -0.734 56.378 57.345 -0.387 0.000 1.199 209 W CB 0.534 29.594 29.460 -0.666 0.000 1.202 209 W HN 0.460 nan 8.180 nan 0.000 0.528 210 I N 4.724 125.314 120.570 0.032 0.000 2.448 210 I HA 0.203 4.339 4.170 -0.056 0.000 0.281 210 I C -0.846 175.322 176.117 0.085 0.000 1.027 210 I CA -0.856 60.424 61.300 -0.034 0.000 1.111 210 I CB 0.969 38.757 38.000 -0.353 0.000 1.236 210 I HN -0.085 nan 8.210 nan 0.000 0.452 211 V N 6.976 127.019 119.914 0.215 0.000 2.328 211 V HA 0.360 4.447 4.120 -0.056 0.000 0.278 211 V C 0.393 176.628 176.094 0.236 0.000 1.021 211 V CA -0.609 61.780 62.300 0.150 0.000 0.838 211 V CB 1.516 33.389 31.823 0.082 0.000 0.999 211 V HN 0.500 nan 8.190 nan 0.000 0.447 212 L N 4.231 125.499 121.223 0.076 0.000 2.453 212 L HA 0.205 4.511 4.340 -0.056 0.000 0.272 212 L C 1.668 178.610 176.870 0.120 0.000 1.182 212 L CA 0.057 54.936 54.840 0.065 0.000 0.858 212 L CB 0.389 42.450 42.059 0.003 0.000 1.120 212 L HN 0.697 nan 8.230 nan 0.000 0.474 213 K N 2.317 122.663 120.400 -0.090 0.000 2.062 213 K HA -0.092 4.194 4.320 -0.056 0.000 0.205 213 K C 0.748 177.387 176.600 0.066 0.000 1.051 213 K CA 0.856 57.062 56.287 -0.134 0.000 0.941 213 K CB 0.221 32.285 32.500 -0.726 0.000 0.719 213 K HN 0.627 nan 8.250 nan 0.000 0.440 214 E N 2.408 122.593 120.200 -0.025 0.000 2.180 214 E HA 0.130 4.446 4.350 -0.056 0.000 0.283 214 E C -2.362 174.268 176.600 0.050 0.000 1.061 214 E CA -2.653 53.750 56.400 0.004 0.000 0.861 214 E CB 0.881 30.552 29.700 -0.047 0.000 1.056 214 E HN 0.124 nan 8.360 nan 0.000 0.407 215 P HA 0.143 nan 4.420 nan 0.000 0.276 215 P C -0.169 177.166 177.300 0.059 0.000 1.252 215 P CA -0.301 62.826 63.100 0.045 0.000 0.802 215 P CB 0.731 32.427 31.700 -0.006 0.000 1.035 216 I N -2.242 118.370 120.570 0.071 0.000 2.566 216 I HA 0.483 4.620 4.170 -0.056 0.000 0.303 216 I C -0.193 175.973 176.117 0.082 0.000 0.983 216 I CA -0.596 60.748 61.300 0.074 0.000 1.235 216 I CB 1.253 39.304 38.000 0.085 0.000 1.386 216 I HN 0.063 nan 8.210 nan 0.000 0.494 217 S N 3.995 119.734 115.700 0.064 0.000 2.508 217 S HA 0.642 5.078 4.470 -0.056 0.000 0.284 217 S C -0.149 174.470 174.600 0.031 0.000 1.192 217 S CA -0.690 57.541 58.200 0.052 0.000 1.070 217 S CB 1.620 64.845 63.200 0.040 0.000 1.004 217 S HN 0.663 nan 8.310 nan 0.000 0.493 218 V N 0.449 120.365 119.914 0.004 0.000 3.074 218 V HA 0.891 4.977 4.120 -0.056 0.000 0.314 218 V C 0.043 176.101 176.094 -0.060 0.000 1.117 218 V CA -1.122 61.151 62.300 -0.045 0.000 1.014 218 V CB 1.637 33.388 31.823 -0.121 0.000 1.057 218 V HN 0.854 nan 8.190 nan 0.000 0.438 219 S N 0.962 116.615 115.700 -0.078 0.000 2.617 219 S HA 0.312 4.748 4.470 -0.056 0.000 0.269 219 S C 1.332 175.875 174.600 -0.094 0.000 1.292 219 S CA 0.419 58.579 58.200 -0.066 0.000 1.010 219 S CB 1.240 64.410 63.200 -0.050 0.000 0.944 219 S HN 1.386 nan 8.310 nan 0.000 0.536 220 S N 1.029 116.690 115.700 -0.066 0.000 2.374 220 S HA -0.190 4.246 4.470 -0.056 0.000 0.227 220 S C 1.599 176.147 174.600 -0.087 0.000 1.037 220 S CA 2.026 60.185 58.200 -0.067 0.000 1.024 220 S CB -0.889 62.288 63.200 -0.038 0.000 0.861 220 S HN 0.829 nan 8.310 nan 0.000 0.456 221 E N 0.987 121.143 120.200 -0.074 0.000 2.118 221 E HA -0.149 4.167 4.350 -0.056 0.000 0.195 221 E C 2.343 178.875 176.600 -0.114 0.000 0.992 221 E CA 1.369 57.724 56.400 -0.073 0.000 0.804 221 E CB -0.235 29.435 29.700 -0.050 0.000 0.741 221 E HN 0.634 nan 8.360 nan 0.000 0.458 222 Q N -0.100 119.607 119.800 -0.156 0.000 2.046 222 Q HA -0.119 4.188 4.340 -0.056 0.000 0.200 222 Q C 2.293 178.025 176.000 -0.447 0.000 0.975 222 Q CA 1.717 57.372 55.803 -0.248 0.000 0.836 222 Q CB -0.031 28.559 28.738 -0.248 0.000 0.896 222 Q HN 0.229 nan 8.270 nan 0.000 0.428 223 V N 0.960 120.592 119.914 -0.469 0.000 2.427 223 V HA -0.237 3.849 4.120 -0.056 0.000 0.248 223 V C 2.237 178.155 176.094 -0.293 0.000 1.051 223 V CA 1.327 63.283 62.300 -0.574 0.000 1.048 223 V CB -0.707 30.910 31.823 -0.343 0.000 0.666 223 V HN 0.312 nan 8.190 nan 0.000 0.456 224 L N -0.212 120.915 121.223 -0.160 0.000 2.043 224 L HA -0.245 4.061 4.340 -0.056 0.000 0.212 224 L C 2.690 179.530 176.870 -0.049 0.000 1.075 224 L CA 1.889 56.689 54.840 -0.067 0.000 0.752 224 L CB -0.569 41.463 42.059 -0.045 0.000 0.891 224 L HN 0.318 nan 8.230 nan 0.000 0.432 225 K N -1.009 119.346 120.400 -0.074 0.000 2.097 225 K HA -0.140 4.146 4.320 -0.056 0.000 0.205 225 K C 2.046 178.647 176.600 0.002 0.000 1.050 225 K CA 1.062 57.326 56.287 -0.038 0.000 0.938 225 K CB -0.200 32.272 32.500 -0.048 0.000 0.718 225 K HN 0.050 nan 8.250 nan 0.000 0.442 226 F N 1.724 121.445 119.950 -0.382 0.000 2.120 226 F HA -0.172 4.330 4.527 -0.042 0.000 0.300 226 F C 2.027 177.673 175.800 -0.256 0.000 1.095 226 F CA 1.331 58.948 58.000 -0.638 0.000 1.249 226 F CB -0.545 37.635 39.000 -1.367 0.000 0.995 226 F HN -0.041 nan 8.300 nan 0.000 0.480 227 R N 0.057 120.621 120.500 0.107 0.000 2.316 227 R HA -0.068 4.239 4.340 -0.056 0.000 0.202 227 R C 1.709 178.093 176.300 0.140 0.000 1.029 227 R CA 0.495 56.748 56.100 0.256 0.000 1.018 227 R CB -0.212 30.210 30.300 0.203 0.000 0.888 227 R HN 0.309 nan 8.270 nan 0.000 0.471 228 K N -0.055 120.386 120.400 0.069 0.000 2.361 228 K HA 0.054 4.340 4.320 -0.056 0.000 0.196 228 K C 0.382 176.989 176.600 0.012 0.000 1.039 228 K CA 0.004 56.308 56.287 0.027 0.000 1.001 228 K CB 0.221 32.720 32.500 -0.003 0.000 0.795 228 K HN -0.045 nan 8.250 nan 0.000 0.495 229 L N 1.771 123.012 121.223 0.030 0.000 2.492 229 L HA -0.015 4.292 4.340 -0.056 0.000 0.280 229 L C 0.144 176.995 176.870 -0.031 0.000 1.240 229 L CA 0.840 55.688 54.840 0.013 0.000 0.831 229 L CB -0.060 42.061 42.059 0.103 0.000 1.100 229 L HN 0.153 nan 8.230 nan 0.000 0.505 230 N N 1.281 119.954 118.700 -0.045 0.000 2.321 230 N HA 0.261 4.967 4.740 -0.056 0.000 0.299 230 N C 0.451 175.940 175.510 -0.035 0.000 1.048 230 N CA -0.535 52.485 53.050 -0.050 0.000 0.836 230 N CB 1.376 39.863 38.487 -0.000 0.000 1.269 230 N HN 0.405 nan 8.380 nan 0.000 0.486 231 F N 0.447 120.405 119.950 0.013 0.000 2.259 231 F HA -0.084 4.386 4.527 -0.095 0.000 0.298 231 F C 1.683 177.436 175.800 -0.079 0.000 1.088 231 F CA 0.165 58.138 58.000 -0.045 0.000 1.358 231 F CB 0.110 39.093 39.000 -0.028 0.000 1.040 231 F HN 0.518 nan 8.300 nan 0.000 0.505 232 N N 1.170 119.962 118.700 0.153 0.000 2.381 232 N HA 0.168 4.874 4.740 -0.056 0.000 0.254 232 N C 0.154 175.675 175.510 0.019 0.000 1.264 232 N CA 0.130 53.216 53.050 0.060 0.000 0.942 232 N CB 0.677 39.198 38.487 0.057 0.000 1.190 232 N HN 0.026 nan 8.380 nan 0.000 0.495 233 G N -0.854 107.944 108.800 -0.003 0.000 2.477 233 G HA2 0.140 4.066 3.960 -0.056 0.000 0.304 233 G HA3 0.140 4.066 3.960 -0.056 0.000 0.304 233 G C -0.379 174.516 174.900 -0.008 0.000 1.175 233 G CA -0.595 44.497 45.100 -0.014 0.000 0.907 233 G HN 0.743 nan 8.290 nan 0.000 0.509 234 E N -0.503 119.690 120.200 -0.013 0.000 2.534 234 E HA 0.225 4.541 4.350 -0.056 0.000 0.264 234 E C 1.444 178.040 176.600 -0.008 0.000 0.981 234 E CA 1.065 57.459 56.400 -0.011 0.000 0.948 234 E CB 0.021 29.712 29.700 -0.015 0.000 0.934 234 E HN 1.114 nan 8.360 nan 0.000 0.459 235 G N 3.303 112.100 108.800 -0.005 0.000 2.168 235 G HA2 -0.313 3.613 3.960 -0.056 0.000 0.263 235 G HA3 -0.313 3.613 3.960 -0.056 0.000 0.263 235 G C -0.103 174.797 174.900 -0.000 0.000 0.977 235 G CA 0.751 45.849 45.100 -0.003 0.000 0.659 235 G HN 0.608 nan 8.290 nan 0.000 0.533 236 E N 0.424 120.625 120.200 0.002 0.000 2.232 236 E HA 0.502 4.818 4.350 -0.056 0.000 0.265 236 E C -2.450 174.159 176.600 0.014 0.000 1.001 236 E CA -2.174 54.230 56.400 0.007 0.000 0.870 236 E CB 1.056 30.759 29.700 0.006 0.000 1.175 236 E HN 0.119 nan 8.360 nan 0.000 0.407 237 P HA -0.015 nan 4.420 nan 0.000 0.269 237 P C -0.839 176.482 177.300 0.036 0.000 1.209 237 P CA -0.001 63.113 63.100 0.024 0.000 0.776 237 P CB 0.456 32.170 31.700 0.025 0.000 0.876 238 E N 1.732 121.955 120.200 0.037 0.000 2.290 238 E HA 0.030 4.346 4.350 -0.056 0.000 0.277 238 E C -0.513 176.129 176.600 0.069 0.000 1.035 238 E CA -0.071 56.357 56.400 0.046 0.000 0.873 238 E CB 0.303 30.024 29.700 0.034 0.000 1.029 238 E HN 0.333 nan 8.360 nan 0.000 0.419 239 E N 5.481 125.739 120.200 0.097 0.000 2.267 239 E HA 0.192 4.508 4.350 -0.056 0.000 0.248 239 E C -0.728 175.950 176.600 0.129 0.000 0.899 239 E CA -0.529 55.967 56.400 0.160 0.000 0.764 239 E CB 0.758 30.599 29.700 0.235 0.000 1.227 239 E HN 0.568 nan 8.360 nan 0.000 0.421 240 L N 3.907 125.175 121.223 0.075 0.000 2.490 240 L HA 0.120 4.426 4.340 -0.056 0.000 0.274 240 L C 0.908 177.612 176.870 -0.276 0.000 1.201 240 L CA 0.409 55.234 54.840 -0.026 0.000 0.869 240 L CB 0.408 42.488 42.059 0.035 0.000 1.123 240 L HN 0.559 nan 8.230 nan 0.000 0.484 241 M N 5.992 125.285 119.600 -0.513 0.000 2.618 241 M HA 0.268 4.715 4.480 -0.056 0.000 0.322 241 M C -0.723 175.306 176.300 -0.452 0.000 1.471 241 M CA -0.217 54.397 55.300 -1.144 0.000 1.450 241 M CB -0.205 32.007 32.600 -0.646 0.000 1.444 241 M HN 0.458 nan 8.290 nan 0.000 0.471 242 V N 0.847 120.519 119.914 -0.404 0.000 3.114 242 V HA 0.557 4.643 4.120 -0.056 0.000 0.308 242 V C -0.347 175.733 176.094 -0.023 0.000 1.168 242 V CA -0.960 61.281 62.300 -0.100 0.000 1.015 242 V CB 1.969 33.877 31.823 0.142 0.000 1.050 242 V HN 0.737 nan 8.190 nan 0.000 0.433 243 D N 2.049 122.471 120.400 0.036 0.000 2.689 243 D HA -0.160 4.447 4.640 -0.056 0.000 0.237 243 D C 0.221 176.357 176.300 -0.272 0.000 1.148 243 D CA 1.362 55.425 54.000 0.105 0.000 0.656 243 D CB -0.953 39.909 40.800 0.103 0.000 1.050 243 D HN 1.061 nan 8.370 nan 0.000 0.426 244 N N 0.334 118.791 118.700 -0.405 0.000 2.802 244 N HA 0.062 4.769 4.740 -0.056 0.000 0.288 244 N C -0.108 175.059 175.510 -0.571 0.000 1.268 244 N CA -0.570 51.831 53.050 -1.081 0.000 1.035 244 N CB -0.420 37.681 38.487 -0.642 0.000 1.353 244 N HN 0.430 nan 8.380 nan 0.000 0.522 245 W N -0.564 120.556 121.300 -0.299 0.000 2.736 245 W HA 0.532 5.157 4.660 -0.058 0.000 0.335 245 W C -0.447 176.211 176.519 0.232 0.000 1.059 245 W CA -1.086 56.309 57.345 0.084 0.000 1.226 245 W CB 0.735 30.242 29.460 0.077 0.000 1.416 245 W HN -0.148 nan 8.180 nan 0.000 0.505 246 R N 4.167 124.929 120.500 0.438 0.000 2.357 246 R HA 0.343 4.649 4.340 -0.056 0.000 0.296 246 R C -2.053 174.414 176.300 0.278 0.000 1.052 246 R CA -1.365 54.875 56.100 0.233 0.000 0.988 246 R CB 1.109 31.575 30.300 0.276 0.000 1.025 246 R HN 0.183 nan 8.270 nan 0.000 0.469 247 P HA 0.078 nan 4.420 nan 0.000 0.274 247 P C -1.031 176.329 177.300 0.100 0.000 1.256 247 P CA -0.372 62.883 63.100 0.258 0.000 0.795 247 P CB 0.528 32.312 31.700 0.140 0.000 1.038 248 A N 1.812 124.676 122.820 0.072 0.000 2.540 248 A HA 0.113 4.400 4.320 -0.056 0.000 0.239 248 A C 0.416 177.983 177.584 -0.028 0.000 1.061 248 A CA 0.319 52.344 52.037 -0.019 0.000 0.758 248 A CB -0.522 18.459 19.000 -0.031 0.000 0.991 248 A HN 0.429 nan 8.150 nan 0.000 0.502 249 Q N 0.969 120.740 119.800 -0.048 0.000 2.297 249 Q HA 0.482 4.788 4.340 -0.056 0.000 0.269 249 Q C -2.550 173.426 176.000 -0.041 0.000 1.051 249 Q CA -2.128 53.655 55.803 -0.033 0.000 0.869 249 Q CB 0.378 29.111 28.738 -0.008 0.000 1.346 249 Q HN 0.478 nan 8.270 nan 0.000 0.457 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.516 177.799 177.300 -0.028 0.000 1.193 250 P CA -0.051 63.031 63.100 -0.029 0.000 0.763 250 P CB 0.466 32.155 31.700 -0.019 0.000 0.810 251 L N 3.929 125.124 121.223 -0.045 0.000 2.141 251 L HA -0.058 4.248 4.340 -0.056 0.000 0.209 251 L C 0.636 177.502 176.870 -0.007 0.000 1.094 251 L CA 1.334 56.144 54.840 -0.050 0.000 0.763 251 L CB -0.816 41.197 42.059 -0.077 0.000 0.908 251 L HN 0.369 nan 8.230 nan 0.000 0.437 252 K N 1.051 121.448 120.400 -0.004 0.000 3.148 252 K HA -0.268 4.018 4.320 -0.056 0.000 0.267 252 K C 0.029 176.640 176.600 0.018 0.000 0.996 252 K CA 0.598 56.891 56.287 0.010 0.000 0.737 252 K CB -1.973 30.540 32.500 0.022 0.000 1.308 252 K HN 0.601 nan 8.250 nan 0.000 0.470 253 N N -1.518 117.189 118.700 0.011 0.000 2.778 253 N HA -0.188 4.519 4.740 -0.056 0.000 0.249 253 N C -0.042 175.488 175.510 0.033 0.000 1.069 253 N CA 1.572 54.632 53.050 0.018 0.000 0.831 253 N CB -0.796 37.702 38.487 0.019 0.000 1.142 253 N HN 0.530 nan 8.380 nan 0.000 0.573 254 R N 0.464 120.990 120.500 0.044 0.000 2.707 254 R HA 0.242 4.548 4.340 -0.056 0.000 0.270 254 R C 0.569 176.903 176.300 0.056 0.000 1.083 254 R CA 0.093 56.237 56.100 0.074 0.000 1.182 254 R CB 0.515 30.888 30.300 0.122 0.000 1.084 254 R HN 0.092 nan 8.270 nan 0.000 0.528 255 Q N 1.602 121.451 119.800 0.082 0.000 2.333 255 Q HA 0.371 4.678 4.340 -0.056 0.000 0.267 255 Q C -0.681 175.386 176.000 0.112 0.000 1.012 255 Q CA -0.528 55.316 55.803 0.068 0.000 0.824 255 Q CB 2.376 31.148 28.738 0.057 0.000 1.290 255 Q HN 0.482 nan 8.270 nan 0.000 0.449 256 I N 2.644 123.266 120.570 0.088 0.000 2.315 256 I HA 0.291 4.428 4.170 -0.056 0.000 0.291 256 I C 0.074 176.284 176.117 0.155 0.000 1.006 256 I CA -0.421 60.970 61.300 0.151 0.000 1.265 256 I CB 0.890 38.922 38.000 0.054 0.000 1.387 256 I HN 0.228 nan 8.210 nan 0.000 0.475 257 K N 4.867 125.381 120.400 0.191 0.000 2.123 257 K HA 0.763 5.049 4.320 -0.056 0.000 0.259 257 K C -0.497 176.176 176.600 0.122 0.000 0.960 257 K CA -0.613 55.739 56.287 0.108 0.000 0.872 257 K CB 2.051 34.587 32.500 0.059 0.000 1.079 257 K HN 0.677 nan 8.250 nan 0.000 0.440 258 A N 0.721 123.511 122.820 -0.051 0.000 2.324 258 A HA 0.281 4.567 4.320 -0.056 0.000 0.330 258 A C 0.714 178.039 177.584 -0.433 0.000 1.165 258 A CA -0.625 51.201 52.037 -0.351 0.000 0.813 258 A CB 0.962 19.556 19.000 -0.677 0.000 1.197 258 A HN 0.791 nan 8.150 nan 0.000 0.484 259 S N 0.811 116.145 115.700 -0.609 0.000 2.528 259 S HA 0.252 4.688 4.470 -0.056 0.000 0.219 259 S C 0.307 174.908 174.600 0.002 0.000 0.985 259 S CA 0.439 58.358 58.200 -0.469 0.000 0.914 259 S CB -0.707 61.827 63.200 -1.110 0.000 0.776 259 S HN 0.976 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.903 119.950 -0.079 0.000 2.286 260 F HA 0.000 4.493 4.527 -0.057 0.000 0.279 260 F CA 0.000 57.902 58.000 -0.163 0.000 1.383 260 F CB 0.000 38.861 39.000 -0.232 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574