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 2i9l_1_G DATA FIRST_RESID 1 DATA SEQUENCE DMVMSQSPSS LAVSAGEKVS MScKSSQTLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcKQSYNL DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER AAGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 M N 1.958 121.575 119.600 0.027 0.000 2.264 2 M HA 0.648 5.134 4.480 0.009 0.000 0.352 2 M C -1.623 174.700 176.300 0.037 0.000 1.173 2 M CA -0.453 54.864 55.300 0.030 0.000 1.075 2 M CB 1.665 34.280 32.600 0.025 0.000 1.621 2 M HN 0.080 nan 8.290 nan 0.000 0.457 3 V N 6.514 126.451 119.914 0.040 0.000 2.612 3 V HA 0.500 4.626 4.120 0.009 0.000 0.301 3 V C -0.938 175.189 176.094 0.055 0.000 1.059 3 V CA -0.801 61.528 62.300 0.049 0.000 0.886 3 V CB 1.990 33.840 31.823 0.046 0.000 1.007 3 V HN 0.806 nan 8.190 nan 0.000 0.426 4 M N 3.390 123.030 119.600 0.065 0.000 2.180 4 M HA 0.524 5.010 4.480 0.009 0.000 0.350 4 M C -0.138 176.214 176.300 0.087 0.000 1.125 4 M CA -0.128 55.215 55.300 0.071 0.000 1.031 4 M CB 1.236 33.875 32.600 0.065 0.000 1.623 4 M HN 0.509 nan 8.290 nan 0.000 0.451 5 S N 3.414 119.167 115.700 0.089 0.000 2.596 5 S HA 0.497 4.973 4.470 0.009 0.000 0.318 5 S C -0.317 174.351 174.600 0.113 0.000 1.097 5 S CA -0.714 57.542 58.200 0.095 0.000 1.080 5 S CB 1.516 64.763 63.200 0.080 0.000 0.991 5 S HN 0.558 nan 8.310 nan 0.000 0.471 6 Q N 1.418 121.293 119.800 0.125 0.000 2.215 6 Q HA 0.755 5.101 4.340 0.009 0.000 0.256 6 Q C -0.596 175.483 176.000 0.132 0.000 0.972 6 Q CA -0.599 55.295 55.803 0.153 0.000 0.889 6 Q CB 1.900 30.744 28.738 0.177 0.000 1.281 6 Q HN 0.564 nan 8.270 nan 0.000 0.456 7 S N 0.971 116.756 115.700 0.142 0.000 2.542 7 S HA 0.489 4.965 4.470 0.009 0.000 0.276 7 S C -2.744 171.917 174.600 0.101 0.000 1.148 7 S CA -1.102 57.161 58.200 0.106 0.000 0.886 7 S CB 1.416 64.668 63.200 0.087 0.000 1.109 7 S HN 0.393 nan 8.310 nan 0.000 0.458 8 P HA 0.268 nan 4.420 nan 0.000 0.289 8 P C 0.753 178.096 177.300 0.072 0.000 1.299 8 P CA -0.299 62.840 63.100 0.064 0.000 0.766 8 P CB 0.464 32.193 31.700 0.048 0.000 1.226 9 S N -1.414 114.323 115.700 0.061 0.000 2.414 9 S HA 0.032 4.508 4.470 0.009 0.000 0.227 9 S C 0.814 175.448 174.600 0.056 0.000 1.022 9 S CA 0.688 58.923 58.200 0.060 0.000 0.958 9 S CB -0.792 62.438 63.200 0.050 0.000 0.797 9 S HN 0.738 nan 8.310 nan 0.000 0.493 10 S N 0.497 116.229 115.700 0.053 0.000 2.552 10 S HA 0.701 5.177 4.470 0.009 0.000 0.272 10 S C -1.703 172.928 174.600 0.051 0.000 1.150 10 S CA -1.124 57.109 58.200 0.056 0.000 0.849 10 S CB 1.518 64.748 63.200 0.051 0.000 1.113 10 S HN 0.772 nan 8.310 nan 0.000 0.458 11 L N -1.177 120.079 121.223 0.055 0.000 2.505 11 L HA 1.023 5.369 4.340 0.009 0.000 0.259 11 L C -0.453 176.448 176.870 0.052 0.000 0.952 11 L CA -1.394 53.472 54.840 0.044 0.000 0.840 11 L CB 0.878 42.953 42.059 0.026 0.000 1.358 11 L HN 1.150 nan 8.230 nan 0.000 0.409 12 A N 1.578 124.429 122.820 0.053 0.000 2.317 12 A HA 0.951 5.276 4.320 0.009 0.000 0.327 12 A C -0.674 176.935 177.584 0.042 0.000 1.178 12 A CA -0.649 51.428 52.037 0.067 0.000 0.817 12 A CB 1.669 20.726 19.000 0.095 0.000 1.189 12 A HN 1.449 nan 8.150 nan 0.000 0.489 13 V N 1.932 121.865 119.914 0.032 0.000 3.048 13 V HA 0.632 4.758 4.120 0.009 0.000 0.303 13 V C -0.206 175.884 176.094 -0.006 0.000 1.214 13 V CA -0.381 61.922 62.300 0.005 0.000 0.984 13 V CB 2.559 34.370 31.823 -0.019 0.000 1.054 13 V HN 1.027 nan 8.190 nan 0.000 0.430 14 S N 3.200 118.889 115.700 -0.019 0.000 2.646 14 S HA 0.774 5.250 4.470 0.009 0.000 0.276 14 S C 0.239 174.811 174.600 -0.045 0.000 1.222 14 S CA 0.083 58.261 58.200 -0.036 0.000 1.014 14 S CB 1.543 64.722 63.200 -0.036 0.000 0.991 14 S HN 1.467 nan 8.310 nan 0.000 0.533 15 A N 0.651 123.440 122.820 -0.053 0.000 2.540 15 A HA 0.502 4.827 4.320 0.009 0.000 0.239 15 A C 1.489 179.041 177.584 -0.052 0.000 1.061 15 A CA 0.451 52.456 52.037 -0.053 0.000 0.758 15 A CB -1.072 17.896 19.000 -0.053 0.000 0.991 15 A HN 1.655 nan 8.150 nan 0.000 0.502 16 G N 1.552 110.316 108.800 -0.059 0.000 2.399 16 G HA2 -0.209 3.756 3.960 0.009 0.000 0.216 16 G HA3 -0.209 3.756 3.960 0.009 0.000 0.216 16 G C 0.296 175.158 174.900 -0.065 0.000 1.096 16 G CA 0.376 45.441 45.100 -0.058 0.000 0.650 16 G HN 0.872 nan 8.290 nan 0.000 0.512 17 E N 0.808 120.971 120.200 -0.061 0.000 2.435 17 E HA 0.470 4.826 4.350 0.009 0.000 0.256 17 E C 0.252 176.801 176.600 -0.085 0.000 1.245 17 E CA 0.230 56.593 56.400 -0.062 0.000 0.989 17 E CB 0.506 30.176 29.700 -0.050 0.000 0.983 17 E HN 0.387 nan 8.360 nan 0.000 0.480 18 K N 0.472 120.822 120.400 -0.084 0.000 2.259 18 K HA 0.459 4.785 4.320 0.009 0.000 0.249 18 K C -1.262 175.275 176.600 -0.105 0.000 0.942 18 K CA -0.690 55.532 56.287 -0.108 0.000 0.816 18 K CB 1.386 33.828 32.500 -0.096 0.000 1.155 18 K HN 0.350 nan 8.250 nan 0.000 0.428 19 V N -1.485 118.346 119.914 -0.139 0.000 3.078 19 V HA 0.762 4.888 4.120 0.009 0.000 0.311 19 V C -0.936 175.065 176.094 -0.155 0.000 1.138 19 V CA -0.728 61.493 62.300 -0.131 0.000 1.007 19 V CB 1.969 33.707 31.823 -0.141 0.000 1.045 19 V HN 0.683 nan 8.190 nan 0.000 0.432 20 S N 3.101 118.727 115.700 -0.124 0.000 2.546 20 S HA 0.835 5.311 4.470 0.009 0.000 0.272 20 S C -0.709 173.842 174.600 -0.082 0.000 1.140 20 S CA -0.796 57.330 58.200 -0.123 0.000 0.920 20 S CB 1.608 64.760 63.200 -0.081 0.000 1.083 20 S HN 1.129 nan 8.310 nan 0.000 0.476 21 M N 0.675 120.224 119.600 -0.085 0.000 2.619 21 M HA 0.777 5.263 4.480 0.009 0.000 0.297 21 M C -0.689 175.692 176.300 0.134 0.000 1.229 21 M CA -0.748 54.565 55.300 0.022 0.000 0.860 21 M CB 2.005 34.624 32.600 0.032 0.000 1.741 21 M HN 0.476 nan 8.290 nan 0.000 0.462 22 S N 0.560 116.383 115.700 0.205 0.000 2.537 22 S HA 0.733 5.209 4.470 0.009 0.000 0.301 22 S C -1.351 173.450 174.600 0.336 0.000 1.092 22 S CA -0.514 57.845 58.200 0.265 0.000 1.048 22 S CB 1.702 64.997 63.200 0.158 0.000 1.053 22 S HN 0.910 nan 8.310 nan 0.000 0.501 23 c N 4.943 123.764 118.600 0.368 0.000 2.397 23 c HA 0.736 5.311 4.570 0.009 0.000 0.325 23 c C -1.233 173.021 174.090 0.273 0.000 1.201 23 c CA -0.516 55.969 56.329 0.259 0.000 1.377 23 c CB -0.128 42.440 42.510 0.095 0.000 2.038 23 c HN 0.999 nan 8.230 nan 0.000 0.457 24 K N 4.036 124.546 120.400 0.184 0.000 2.443 24 K HA 0.613 4.939 4.320 0.009 0.000 0.252 24 K C -0.544 176.133 176.600 0.128 0.000 0.933 24 K CA -0.185 56.196 56.287 0.157 0.000 0.792 24 K CB 2.269 34.825 32.500 0.093 0.000 1.185 24 K HN 0.788 nan 8.250 nan 0.000 0.425 25 S N -0.303 115.479 115.700 0.137 0.000 2.593 25 S HA 0.188 4.663 4.470 0.009 0.000 0.297 25 S C 0.788 175.420 174.600 0.055 0.000 1.112 25 S CA -0.799 57.457 58.200 0.093 0.000 1.043 25 S CB 1.603 64.867 63.200 0.107 0.000 1.054 25 S HN 0.602 nan 8.310 nan 0.000 0.516 26 S N 0.124 115.848 115.700 0.040 0.000 2.650 26 S HA 0.174 4.650 4.470 0.009 0.000 0.219 26 S C 0.172 174.780 174.600 0.014 0.000 0.960 26 S CA -0.241 57.974 58.200 0.026 0.000 0.925 26 S CB -0.476 62.741 63.200 0.027 0.000 0.775 26 S HN 0.672 nan 8.310 nan 0.000 0.525 27 Q N 0.703 120.509 119.800 0.009 0.000 2.377 27 Q HA 0.317 4.663 4.340 0.009 0.000 0.279 27 Q C -1.050 174.917 176.000 -0.054 0.000 1.049 27 Q CA -0.272 55.522 55.803 -0.015 0.000 0.825 27 Q CB 1.859 30.599 28.738 0.003 0.000 1.401 27 Q HN 0.275 nan 8.270 nan 0.000 0.404 28 T N 1.084 115.573 114.554 -0.108 0.000 2.901 28 T HA 0.342 4.697 4.350 0.009 0.000 0.301 28 T C 0.769 175.224 174.700 -0.407 0.000 1.012 28 T CA -0.022 61.978 62.100 -0.167 0.000 1.135 28 T CB 0.049 68.825 68.868 -0.154 0.000 0.936 28 T HN 0.457 nan 8.240 nan 0.000 0.539 29 L N 4.566 125.628 121.223 -0.268 0.000 2.741 29 L HA 0.396 4.742 4.340 0.009 0.000 0.237 29 L C 0.122 176.842 176.870 -0.250 0.000 1.178 29 L CA -0.422 54.176 54.840 -0.403 0.000 0.973 29 L CB -0.025 42.037 42.059 0.006 0.000 1.255 29 L HN 0.409 nan 8.230 nan 0.000 0.498 30 L N 0.563 121.650 121.223 -0.227 0.000 2.325 30 L HA 0.397 4.743 4.340 0.009 0.000 0.279 30 L C -0.077 176.789 176.870 -0.006 0.000 1.054 30 L CA -0.002 54.823 54.840 -0.024 0.000 0.804 30 L CB 1.216 43.276 42.059 0.001 0.000 1.200 30 L HN -0.023 nan 8.230 nan 0.000 0.436 31 N N 2.358 121.150 118.700 0.153 0.000 2.609 31 N HA 0.122 4.867 4.740 0.009 0.000 0.234 31 N C 0.436 176.003 175.510 0.094 0.000 1.001 31 N CA 0.070 53.230 53.050 0.182 0.000 0.926 31 N CB 1.105 39.772 38.487 0.300 0.000 1.130 31 N HN 0.813 nan 8.380 nan 0.000 0.510 32 S N 3.715 119.450 115.700 0.057 0.000 2.390 32 S HA -0.259 4.217 4.470 0.009 0.000 0.234 32 S C 1.740 176.356 174.600 0.027 0.000 1.063 32 S CA 1.392 59.610 58.200 0.030 0.000 1.108 32 S CB -0.106 63.107 63.200 0.021 0.000 0.975 32 S HN 0.666 nan 8.310 nan 0.000 0.442 33 R N 0.677 121.196 120.500 0.032 0.000 2.082 33 R HA -0.107 4.239 4.340 0.009 0.000 0.234 33 R C 2.818 179.127 176.300 0.015 0.000 1.136 33 R CA 1.904 58.017 56.100 0.021 0.000 0.935 33 R CB -1.133 29.179 30.300 0.021 0.000 0.842 33 R HN 0.685 nan 8.270 nan 0.000 0.430 34 T N -2.154 112.415 114.554 0.025 0.000 3.067 34 T HA 0.116 4.472 4.350 0.009 0.000 0.257 34 T C 0.809 175.498 174.700 -0.019 0.000 1.105 34 T CA -0.087 62.012 62.100 -0.003 0.000 1.104 34 T CB 0.242 69.107 68.868 -0.006 0.000 0.925 34 T HN 0.157 nan 8.240 nan 0.000 0.498 35 R N 0.111 120.616 120.500 0.009 0.000 3.963 35 R HA -0.107 4.238 4.340 0.009 0.000 0.394 35 R C 0.045 176.340 176.300 -0.008 0.000 1.131 35 R CA 0.972 57.074 56.100 0.003 0.000 1.059 35 R CB -2.064 28.230 30.300 -0.011 0.000 1.614 35 R HN 0.673 nan 8.270 nan 0.000 0.546 36 K N 1.644 122.031 120.400 -0.022 0.000 2.205 36 K HA 0.199 4.525 4.320 0.009 0.000 0.279 36 K C -0.287 176.333 176.600 0.032 0.000 1.027 36 K CA -0.314 55.905 56.287 -0.113 0.000 0.932 36 K CB 0.654 32.940 32.500 -0.358 0.000 1.032 36 K HN -0.047 nan 8.250 nan 0.000 0.466 37 N N 4.115 122.829 118.700 0.024 0.000 2.501 37 N HA 0.100 4.845 4.740 0.009 0.000 0.245 37 N C -1.196 174.363 175.510 0.082 0.000 0.974 37 N CA -0.320 52.826 53.050 0.160 0.000 0.941 37 N CB 0.700 39.354 38.487 0.279 0.000 1.122 37 N HN 0.486 nan 8.380 nan 0.000 0.507 38 Y N 2.497 122.832 120.300 0.059 0.000 2.758 38 Y HA 0.163 4.720 4.550 0.012 0.000 0.351 38 Y C 0.285 176.162 175.900 -0.037 0.000 1.214 38 Y CA -0.145 58.003 58.100 0.080 0.000 1.983 38 Y CB -0.338 38.208 38.460 0.143 0.000 2.062 38 Y HN 0.393 nan 8.280 nan 0.000 0.416 39 L N 0.839 122.038 121.223 -0.040 0.000 2.455 39 L HA 0.945 5.290 4.340 0.009 0.000 0.264 39 L C -1.100 175.649 176.870 -0.203 0.000 0.968 39 L CA -0.551 54.131 54.840 -0.263 0.000 0.827 39 L CB 1.642 43.233 42.059 -0.780 0.000 1.317 39 L HN 0.169 nan 8.230 nan 0.000 0.407 40 A N 2.988 125.668 122.820 -0.233 0.000 2.435 40 A HA 0.871 5.196 4.320 0.009 0.000 0.296 40 A C -2.215 175.135 177.584 -0.389 0.000 1.147 40 A CA -0.524 51.388 52.037 -0.209 0.000 0.775 40 A CB 1.059 19.952 19.000 -0.178 0.000 1.340 40 A HN 0.729 nan 8.150 nan 0.000 0.427 41 W N -0.399 120.773 121.300 -0.213 0.000 2.656 41 W HA 0.659 5.324 4.660 0.009 0.000 0.327 41 W C -1.386 174.997 176.519 -0.226 0.000 1.041 41 W CA 0.119 57.418 57.345 -0.077 0.000 1.229 41 W CB 1.585 31.060 29.460 0.025 0.000 1.397 41 W HN 0.583 nan 8.180 nan 0.000 0.479 42 Y N 1.569 122.143 120.300 0.456 0.000 2.446 42 Y HA 0.374 4.930 4.550 0.011 0.000 0.345 42 Y C 0.053 176.116 175.900 0.271 0.000 0.984 42 Y CA -1.252 57.041 58.100 0.322 0.000 1.058 42 Y CB 2.120 40.769 38.460 0.314 0.000 1.220 42 Y HN 0.289 nan 8.280 nan 0.000 0.455 43 Q N 2.863 122.808 119.800 0.242 0.000 2.312 43 Q HA 0.379 4.725 4.340 0.009 0.000 0.263 43 Q C -1.460 174.514 176.000 -0.042 0.000 0.995 43 Q CA -0.852 54.889 55.803 -0.102 0.000 0.853 43 Q CB 1.730 30.359 28.738 -0.182 0.000 1.300 43 Q HN 0.805 nan 8.270 nan 0.000 0.448 44 Q N 3.961 123.691 119.800 -0.117 0.000 2.490 44 Q HA 0.295 4.641 4.340 0.009 0.000 0.255 44 Q C -1.364 174.594 176.000 -0.069 0.000 0.997 44 Q CA -0.435 55.354 55.803 -0.022 0.000 0.709 44 Q CB 1.142 29.945 28.738 0.109 0.000 1.255 44 Q HN 0.515 nan 8.270 nan 0.000 0.486 45 K N 4.004 124.366 120.400 -0.063 0.000 2.295 45 K HA 0.260 4.586 4.320 0.009 0.000 0.270 45 K C -2.223 174.367 176.600 -0.016 0.000 1.011 45 K CA -1.541 54.721 56.287 -0.042 0.000 0.953 45 K CB 0.378 32.862 32.500 -0.027 0.000 0.956 45 K HN 0.464 nan 8.250 nan 0.000 0.477 46 P HA -0.176 nan 4.420 nan 0.000 0.261 46 P C 0.500 177.802 177.300 0.003 0.000 1.165 46 P CA 0.953 64.058 63.100 0.009 0.000 0.759 46 P CB 0.217 31.929 31.700 0.019 0.000 0.772 47 G N 1.737 110.539 108.800 0.004 0.000 2.187 47 G HA2 -0.260 3.706 3.960 0.009 0.000 0.261 47 G HA3 -0.260 3.706 3.960 0.009 0.000 0.261 47 G C 0.052 174.945 174.900 -0.012 0.000 1.000 47 G CA 0.224 45.322 45.100 -0.003 0.000 0.718 47 G HN 0.660 nan 8.290 nan 0.000 0.519 48 Q N -0.957 118.834 119.800 -0.015 0.000 2.572 48 Q HA 0.679 5.025 4.340 0.009 0.000 0.284 48 Q C -0.134 175.847 176.000 -0.032 0.000 1.091 48 Q CA -0.699 55.091 55.803 -0.022 0.000 0.840 48 Q CB 1.539 30.265 28.738 -0.019 0.000 1.433 48 Q HN 0.198 nan 8.270 nan 0.000 0.471 49 S N 1.144 116.822 115.700 -0.036 0.000 2.632 49 S HA 0.419 4.895 4.470 0.009 0.000 0.271 49 S C -2.347 172.228 174.600 -0.042 0.000 1.260 49 S CA -0.962 57.207 58.200 -0.053 0.000 1.010 49 S CB 0.651 63.820 63.200 -0.052 0.000 0.965 49 S HN 0.285 nan 8.310 nan 0.000 0.534 50 P HA 0.259 nan 4.420 nan 0.000 0.275 50 P C -0.872 176.459 177.300 0.051 0.000 1.227 50 P CA -0.276 62.811 63.100 -0.023 0.000 0.781 50 P CB 0.452 32.059 31.700 -0.155 0.000 0.906 51 K N 2.856 123.337 120.400 0.135 0.000 2.270 51 K HA 0.419 4.745 4.320 0.009 0.000 0.255 51 K C -1.010 175.764 176.600 0.290 0.000 0.936 51 K CA -0.999 55.378 56.287 0.149 0.000 0.809 51 K CB 0.970 33.497 32.500 0.046 0.000 1.131 51 K HN 0.253 nan 8.250 nan 0.000 0.427 52 L N 5.815 127.189 121.223 0.253 0.000 2.361 52 L HA 0.155 4.501 4.340 0.009 0.000 0.278 52 L C 0.070 176.930 176.870 -0.017 0.000 1.113 52 L CA 0.475 55.370 54.840 0.093 0.000 0.849 52 L CB 0.440 42.547 42.059 0.080 0.000 1.155 52 L HN 0.863 nan 8.230 nan 0.000 0.452 53 L N 4.637 125.821 121.223 -0.066 0.000 2.347 53 L HA 0.310 4.656 4.340 0.009 0.000 0.196 53 L C -0.202 176.657 176.870 -0.019 0.000 1.072 53 L CA 0.220 55.020 54.840 -0.067 0.000 0.817 53 L CB 0.293 42.310 42.059 -0.069 0.000 1.029 53 L HN 0.488 nan 8.230 nan 0.000 0.478 54 I N -0.855 119.736 120.570 0.035 0.000 2.582 54 I HA 0.269 4.444 4.170 0.009 0.000 0.292 54 I C -0.978 175.172 176.117 0.055 0.000 1.066 54 I CA -0.591 60.736 61.300 0.044 0.000 1.053 54 I CB 1.847 39.941 38.000 0.157 0.000 1.241 54 I HN -0.033 nan 8.210 nan 0.000 0.421 55 Y N 2.103 122.324 120.300 -0.132 0.000 2.570 55 Y HA 0.691 5.246 4.550 0.008 0.000 0.345 55 Y C -1.081 174.796 175.900 -0.039 0.000 1.014 55 Y CA -1.901 56.077 58.100 -0.203 0.000 1.063 55 Y CB 0.920 39.108 38.460 -0.454 0.000 1.272 55 Y HN 0.581 nan 8.280 nan 0.000 0.477 56 W N 1.355 122.678 121.300 0.037 0.000 4.949 56 W HA -0.198 4.464 4.660 0.005 0.000 0.380 56 W C 1.092 177.570 176.519 -0.069 0.000 1.446 56 W CA 1.735 59.040 57.345 -0.066 0.000 0.869 56 W CB -2.092 27.321 29.460 -0.078 0.000 2.591 56 W HN 1.637 nan 8.180 nan 0.000 1.398 57 A N -2.157 120.743 122.820 0.134 0.000 4.395 57 A HA -0.356 3.969 4.320 0.009 0.000 0.264 57 A C 1.679 179.383 177.584 0.200 0.000 0.822 57 A CA 3.945 56.066 52.037 0.139 0.000 1.118 57 A CB -1.818 17.309 19.000 0.213 0.000 1.060 57 A HN 1.735 nan 8.150 nan 0.000 0.780 58 S N -4.319 111.451 115.700 0.116 0.000 2.631 58 S HA 0.288 4.764 4.470 0.009 0.000 0.248 58 S C 0.121 174.692 174.600 -0.048 0.000 0.949 58 S CA 0.898 59.136 58.200 0.064 0.000 1.470 58 S CB -0.333 62.917 63.200 0.082 0.000 1.248 58 S HN 0.924 nan 8.310 nan 0.000 0.662 59 T N 3.382 117.824 114.554 -0.188 0.000 2.780 59 T HA 0.491 4.846 4.350 0.009 0.000 0.294 59 T C -0.117 174.268 174.700 -0.525 0.000 0.949 59 T CA -0.138 61.707 62.100 -0.424 0.000 1.074 59 T CB 0.935 69.345 68.868 -0.763 0.000 0.910 59 T HN 0.296 nan 8.240 nan 0.000 0.501 60 R N 2.441 122.777 120.500 -0.273 0.000 2.491 60 R HA 0.222 4.567 4.340 0.009 0.000 0.283 60 R C 0.205 176.460 176.300 -0.075 0.000 1.072 60 R CA -0.389 55.630 56.100 -0.135 0.000 1.048 60 R CB 0.390 30.661 30.300 -0.048 0.000 0.983 60 R HN 0.548 nan 8.270 nan 0.000 0.450 61 E N 2.100 122.324 120.200 0.040 0.000 2.366 61 E HA 0.089 4.445 4.350 0.009 0.000 0.266 61 E C -0.751 175.886 176.600 0.061 0.000 1.051 61 E CA 0.001 56.498 56.400 0.162 0.000 0.884 61 E CB 1.073 30.836 29.700 0.105 0.000 1.006 61 E HN 0.491 nan 8.360 nan 0.000 0.417 62 S N 2.772 118.505 115.700 0.055 0.000 2.593 62 S HA 0.279 4.754 4.470 0.009 0.000 0.300 62 S C 1.051 175.656 174.600 0.009 0.000 1.267 62 S CA 1.222 59.436 58.200 0.023 0.000 1.065 62 S CB -0.621 62.584 63.200 0.008 0.000 0.807 62 S HN 1.103 nan 8.310 nan 0.000 0.499 63 G N 2.794 111.599 108.800 0.010 0.000 2.159 63 G HA2 -0.222 3.743 3.960 0.009 0.000 0.256 63 G HA3 -0.222 3.743 3.960 0.009 0.000 0.256 63 G C 0.049 174.952 174.900 0.005 0.000 0.977 63 G CA 0.135 45.239 45.100 0.007 0.000 0.652 63 G HN 1.028 nan 8.290 nan 0.000 0.531 64 V N 3.402 123.317 119.914 0.001 0.000 2.406 64 V HA 0.432 4.557 4.120 0.009 0.000 0.272 64 V C -0.873 175.258 176.094 0.060 0.000 1.043 64 V CA -1.409 60.883 62.300 -0.012 0.000 0.915 64 V CB 1.276 33.060 31.823 -0.066 0.000 0.988 64 V HN 0.289 nan 8.190 nan 0.000 0.466 65 P HA -0.004 nan 4.420 nan 0.000 0.266 65 P C 0.240 177.657 177.300 0.194 0.000 1.193 65 P CA 0.036 63.236 63.100 0.167 0.000 0.770 65 P CB 0.687 32.521 31.700 0.223 0.000 0.836 66 D N 2.690 123.150 120.400 0.101 0.000 2.378 66 D HA -0.134 4.512 4.640 0.009 0.000 0.227 66 D C 1.305 177.624 176.300 0.032 0.000 1.012 66 D CA 0.402 54.441 54.000 0.065 0.000 0.905 66 D CB -0.278 40.538 40.800 0.027 0.000 0.895 66 D HN 0.543 nan 8.370 nan 0.000 0.532 67 R N -0.230 120.273 120.500 0.006 0.000 2.307 67 R HA 0.068 4.414 4.340 0.009 0.000 0.199 67 R C 0.050 176.181 176.300 -0.282 0.000 1.000 67 R CA 0.054 56.062 56.100 -0.153 0.000 1.023 67 R CB -0.473 29.688 30.300 -0.231 0.000 0.908 67 R HN -0.030 nan 8.270 nan 0.000 0.473 68 F N 1.455 121.361 119.950 -0.074 0.000 2.408 68 F HA 0.340 4.872 4.527 0.008 0.000 0.344 68 F C 0.023 175.752 175.800 -0.118 0.000 1.112 68 F CA -0.258 57.675 58.000 -0.112 0.000 1.096 68 F CB 2.025 40.977 39.000 -0.081 0.000 1.129 68 F HN -0.164 nan 8.300 nan 0.000 0.486 69 T N 2.073 116.615 114.554 -0.019 0.000 2.928 69 T HA 0.557 4.912 4.350 0.009 0.000 0.296 69 T C -0.084 174.558 174.700 -0.097 0.000 1.000 69 T CA -0.927 61.145 62.100 -0.047 0.000 0.989 69 T CB 1.566 70.397 68.868 -0.062 0.000 1.005 69 T HN 0.796 nan 8.240 nan 0.000 0.442 70 G N 1.777 110.552 108.800 -0.042 0.000 2.335 70 G HA2 0.609 4.575 3.960 0.009 0.000 0.316 70 G HA3 0.609 4.575 3.960 0.009 0.000 0.316 70 G C -0.274 174.683 174.900 0.096 0.000 1.129 70 G CA -0.527 44.579 45.100 0.009 0.000 0.899 70 G HN 0.869 nan 8.290 nan 0.000 0.448 71 S N 0.734 116.531 115.700 0.162 0.000 2.685 71 S HA 0.967 5.443 4.470 0.009 0.000 0.282 71 S C 0.068 174.841 174.600 0.289 0.000 1.159 71 S CA -0.072 58.231 58.200 0.171 0.000 0.833 71 S CB 1.776 65.023 63.200 0.079 0.000 1.151 71 S HN 2.486 nan 8.310 nan 0.000 0.485 72 G N -0.221 108.683 108.800 0.174 0.000 2.541 72 G HA2 0.400 4.365 3.960 0.009 0.000 0.686 72 G HA3 0.400 4.365 3.960 0.009 0.000 0.686 72 G C -0.500 174.381 174.900 -0.032 0.000 1.286 72 G CA -0.104 45.018 45.100 0.038 0.000 0.894 72 G HN 1.907 nan 8.290 nan 0.000 0.575 73 S N -1.644 113.766 115.700 -0.483 0.000 2.595 73 S HA 0.782 5.258 4.470 0.009 0.000 0.270 73 S C 1.302 175.574 174.600 -0.548 0.000 1.145 73 S CA 1.251 59.257 58.200 -0.323 0.000 0.825 73 S CB 0.885 64.036 63.200 -0.082 0.000 1.107 73 S HN 2.992 nan 8.310 nan 0.000 0.461 74 G N 1.885 110.565 108.800 -0.200 0.000 4.862 74 G HA2 -0.370 3.596 3.960 0.009 0.000 0.344 74 G HA3 -0.370 3.596 3.960 0.009 0.000 0.344 74 G C 0.849 175.653 174.900 -0.160 0.000 1.365 74 G CA 1.925 46.934 45.100 -0.152 0.000 1.066 74 G HN 2.103 nan 8.290 nan 0.000 0.808 75 T N -2.879 111.483 114.554 -0.320 0.000 3.253 75 T HA 0.492 4.848 4.350 0.009 0.000 0.299 75 T C -0.416 174.137 174.700 -0.244 0.000 0.927 75 T CA 0.919 62.932 62.100 -0.146 0.000 0.926 75 T CB 0.906 69.742 68.868 -0.054 0.000 1.183 75 T HN 0.392 nan 8.240 nan 0.000 0.557 76 D N 0.884 120.918 120.400 -0.609 0.000 2.505 76 D HA 0.628 5.274 4.640 0.009 0.000 0.250 76 D C -1.311 174.646 176.300 -0.572 0.000 1.164 76 D CA -0.211 53.566 54.000 -0.372 0.000 0.870 76 D CB 1.041 41.724 40.800 -0.195 0.000 1.160 76 D HN 0.254 nan 8.370 nan 0.000 0.549 77 F N 0.395 120.419 119.950 0.123 0.000 2.561 77 F HA 0.698 5.230 4.527 0.008 0.000 0.321 77 F C 0.490 176.467 175.800 0.296 0.000 1.065 77 F CA -0.750 57.376 58.000 0.209 0.000 0.934 77 F CB 2.350 41.499 39.000 0.248 0.000 1.215 77 F HN -0.072 nan 8.300 nan 0.000 0.471 78 T N 2.722 117.559 114.554 0.471 0.000 2.916 78 T HA 0.510 4.865 4.350 0.009 0.000 0.298 78 T C -1.664 173.041 174.700 0.007 0.000 1.031 78 T CA -0.470 61.785 62.100 0.258 0.000 0.993 78 T CB 1.768 70.696 68.868 0.100 0.000 1.045 78 T HN 0.452 nan 8.240 nan 0.000 0.454 79 L N 3.204 124.184 121.223 -0.405 0.000 2.307 79 L HA 0.796 5.141 4.340 0.009 0.000 0.284 79 L C -0.599 175.992 176.870 -0.466 0.000 1.023 79 L CA 0.267 54.590 54.840 -0.861 0.000 0.810 79 L CB 1.540 42.472 42.059 -1.878 0.000 1.231 79 L HN 0.652 nan 8.230 nan 0.000 0.423 80 T N 6.001 120.345 114.554 -0.350 0.000 2.928 80 T HA 0.562 4.917 4.350 0.009 0.000 0.296 80 T C -0.690 173.829 174.700 -0.302 0.000 1.000 80 T CA -0.115 61.823 62.100 -0.270 0.000 0.989 80 T CB 0.980 69.742 68.868 -0.178 0.000 1.005 80 T HN 0.325 nan 8.240 nan 0.000 0.442 81 I N 3.084 123.436 120.570 -0.363 0.000 2.307 81 I HA 0.224 4.400 4.170 0.009 0.000 0.289 81 I C 1.726 177.638 176.117 -0.341 0.000 1.021 81 I CA -0.289 60.709 61.300 -0.504 0.000 1.224 81 I CB 1.325 38.967 38.000 -0.597 0.000 1.376 81 I HN 0.786 nan 8.210 nan 0.000 0.470 82 S N 3.800 119.319 115.700 -0.301 0.000 2.359 82 S HA -0.137 4.338 4.470 0.009 0.000 0.223 82 S C 0.881 175.376 174.600 -0.174 0.000 1.039 82 S CA 1.199 59.281 58.200 -0.197 0.000 1.042 82 S CB -0.353 62.753 63.200 -0.157 0.000 0.915 82 S HN 0.705 nan 8.310 nan 0.000 0.439 83 S N 0.972 116.554 115.700 -0.196 0.000 2.312 83 S HA 0.548 5.023 4.470 0.009 0.000 0.173 83 S C -0.556 173.948 174.600 -0.161 0.000 1.488 83 S CA -0.557 57.554 58.200 -0.147 0.000 1.239 83 S CB 0.533 63.669 63.200 -0.106 0.000 1.215 83 S HN 0.710 nan 8.310 nan 0.000 0.438 84 V N 2.934 122.747 119.914 -0.169 0.000 3.083 84 V HA 0.153 4.279 4.120 0.009 0.000 0.303 84 V C -0.320 175.724 176.094 -0.083 0.000 1.151 84 V CA 1.099 63.313 62.300 -0.143 0.000 1.275 84 V CB 0.614 32.370 31.823 -0.112 0.000 0.950 84 V HN 0.925 nan 8.190 nan 0.000 0.506 85 Q N 4.018 123.790 119.800 -0.047 0.000 2.451 85 Q HA 0.636 4.981 4.340 0.009 0.000 0.281 85 Q C 0.895 176.896 176.000 0.000 0.000 1.099 85 Q CA -0.388 55.402 55.803 -0.022 0.000 0.806 85 Q CB 1.975 30.710 28.738 -0.006 0.000 1.419 85 Q HN 0.848 nan 8.270 nan 0.000 0.427 86 A N 1.389 124.202 122.820 -0.012 0.000 1.903 86 A HA -0.312 4.014 4.320 0.009 0.000 0.219 86 A C 1.754 179.346 177.584 0.014 0.000 1.191 86 A CA 2.469 54.498 52.037 -0.014 0.000 0.638 86 A CB -0.841 18.139 19.000 -0.034 0.000 0.823 86 A HN 0.915 nan 8.150 nan 0.000 0.451 87 E N -0.367 119.849 120.200 0.025 0.000 2.396 87 E HA -0.188 4.167 4.350 0.009 0.000 0.200 87 E C 0.426 177.082 176.600 0.093 0.000 1.023 87 E CA 1.247 57.675 56.400 0.046 0.000 0.857 87 E CB -0.335 29.393 29.700 0.047 0.000 0.775 87 E HN 0.515 nan 8.360 nan 0.000 0.525 88 D N 0.644 121.118 120.400 0.124 0.000 2.349 88 D HA 0.028 4.674 4.640 0.009 0.000 0.224 88 D C 0.365 176.802 176.300 0.229 0.000 1.029 88 D CA -0.004 54.136 54.000 0.233 0.000 0.879 88 D CB -0.044 40.895 40.800 0.231 0.000 0.906 88 D HN 0.241 nan 8.370 nan 0.000 0.528 89 L N 0.906 122.204 121.223 0.126 0.000 2.584 89 L HA 0.287 4.633 4.340 0.009 0.000 0.272 89 L C -0.148 176.768 176.870 0.076 0.000 1.195 89 L CA 0.396 55.298 54.840 0.105 0.000 0.920 89 L CB -0.025 42.063 42.059 0.048 0.000 1.173 89 L HN 0.024 nan 8.230 nan 0.000 0.489 90 A N 3.608 126.475 122.820 0.079 0.000 2.415 90 A HA 0.582 4.908 4.320 0.009 0.000 0.294 90 A C -1.600 175.920 177.584 -0.107 0.000 1.019 90 A CA -0.453 51.537 52.037 -0.078 0.000 0.603 90 A CB 0.420 19.261 19.000 -0.264 0.000 1.382 90 A HN 0.442 nan 8.150 nan 0.000 0.483 91 V N 0.857 120.642 119.914 -0.214 0.000 2.427 91 V HA 0.531 4.657 4.120 0.009 0.000 0.286 91 V C -1.286 174.555 176.094 -0.422 0.000 1.034 91 V CA -0.185 61.980 62.300 -0.226 0.000 0.893 91 V CB 1.021 32.684 31.823 -0.267 0.000 0.982 91 V HN 0.661 nan 8.190 nan 0.000 0.452 92 Y N 4.225 124.439 120.300 -0.144 0.000 2.331 92 Y HA 0.603 5.159 4.550 0.009 0.000 0.338 92 Y C -0.410 175.481 175.900 -0.015 0.000 0.992 92 Y CA -0.625 57.506 58.100 0.052 0.000 1.121 92 Y CB 1.185 39.768 38.460 0.205 0.000 1.184 92 Y HN 0.516 nan 8.280 nan 0.000 0.469 93 Y N 1.900 122.472 120.300 0.453 0.000 2.377 93 Y HA 0.534 5.089 4.550 0.009 0.000 0.339 93 Y C 0.075 176.170 175.900 0.326 0.000 1.011 93 Y CA -1.444 56.880 58.100 0.374 0.000 1.093 93 Y CB 1.376 40.028 38.460 0.319 0.000 1.201 93 Y HN 0.712 nan 8.280 nan 0.000 0.455 94 c N 2.471 121.173 118.600 0.171 0.000 2.382 94 c HA 0.829 5.405 4.570 0.009 0.000 0.327 94 c C -0.650 173.397 174.090 -0.072 0.000 1.250 94 c CA -1.170 54.931 56.329 -0.380 0.000 1.707 94 c CB 0.760 42.635 42.510 -1.058 0.000 2.272 94 c HN 0.925 nan 8.230 nan 0.000 0.506 95 K N 2.713 123.031 120.400 -0.135 0.000 2.443 95 K HA 0.497 4.823 4.320 0.009 0.000 0.252 95 K C -0.793 175.706 176.600 -0.169 0.000 0.933 95 K CA -0.064 56.123 56.287 -0.167 0.000 0.792 95 K CB 1.797 34.167 32.500 -0.217 0.000 1.185 95 K HN 0.969 nan 8.250 nan 0.000 0.425 96 Q N 1.147 120.857 119.800 -0.151 0.000 2.222 96 Q HA 0.318 4.663 4.340 0.009 0.000 0.252 96 Q C -0.249 175.697 176.000 -0.090 0.000 0.926 96 Q CA -0.331 55.410 55.803 -0.102 0.000 0.899 96 Q CB 1.792 30.483 28.738 -0.077 0.000 1.250 96 Q HN 0.503 nan 8.270 nan 0.000 0.441 97 S N 0.607 116.266 115.700 -0.068 0.000 2.819 97 S HA 0.106 4.582 4.470 0.009 0.000 0.249 97 S C 0.452 174.850 174.600 -0.337 0.000 1.030 97 S CA -0.432 57.552 58.200 -0.360 0.000 1.052 97 S CB -0.386 62.813 63.200 -0.001 0.000 1.017 97 S HN 0.630 nan 8.310 nan 0.000 0.576 98 Y N 3.336 123.458 120.300 -0.296 0.000 2.092 98 Y HA 0.211 4.766 4.550 0.009 0.000 0.282 98 Y C 0.835 176.463 175.900 -0.453 0.000 1.126 98 Y CA 1.705 59.548 58.100 -0.429 0.000 1.111 98 Y CB -0.206 38.091 38.460 -0.270 0.000 0.987 98 Y HN 0.474 nan 8.280 nan 0.000 0.489 99 N N 1.264 119.809 118.700 -0.258 0.000 2.707 99 N HA 0.280 5.026 4.740 0.009 0.000 0.235 99 N C -0.733 174.605 175.510 -0.287 0.000 1.028 99 N CA 0.067 52.942 53.050 -0.292 0.000 0.906 99 N CB -0.075 38.352 38.487 -0.099 0.000 1.131 99 N HN 0.545 nan 8.380 nan 0.000 0.509 100 L N -0.333 120.611 121.223 -0.465 0.000 7.312 100 L HA -0.318 4.027 4.340 0.009 0.000 0.053 100 L C -0.597 175.930 176.870 -0.573 0.000 1.661 100 L CA 0.947 55.547 54.840 -0.400 0.000 1.520 100 L CB -0.582 41.470 42.059 -0.013 0.000 2.860 100 L HN 0.521 nan 8.230 nan 0.000 1.142 101 W N -0.840 120.427 121.300 -0.055 0.000 3.138 101 W HA 0.591 5.256 4.660 0.008 0.000 0.331 101 W C -0.764 175.665 176.519 -0.151 0.000 1.166 101 W CA -0.246 57.027 57.345 -0.120 0.000 1.212 101 W CB 2.084 31.452 29.460 -0.153 0.000 1.399 101 W HN 0.298 nan 8.180 nan 0.000 0.514 102 T N 2.322 116.854 114.554 -0.037 0.000 2.993 102 T HA 0.478 4.833 4.350 0.009 0.000 0.312 102 T C -1.062 173.537 174.700 -0.168 0.000 1.115 102 T CA -0.460 61.610 62.100 -0.051 0.000 1.027 102 T CB 1.470 70.349 68.868 0.018 0.000 1.116 102 T HN 0.044 nan 8.240 nan 0.000 0.464 103 F N 1.026 121.018 119.950 0.070 0.000 2.432 103 F HA 0.683 5.216 4.527 0.009 0.000 0.329 103 F C 1.288 177.145 175.800 0.094 0.000 1.076 103 F CA -0.478 57.565 58.000 0.070 0.000 1.018 103 F CB 1.185 40.181 39.000 -0.006 0.000 1.201 103 F HN 0.734 nan 8.300 nan 0.000 0.489 104 G N 0.143 109.147 108.800 0.339 0.000 2.563 104 G HA2 0.384 4.349 3.960 0.009 0.000 0.283 104 G HA3 0.384 4.349 3.960 0.009 0.000 0.283 104 G C 0.961 176.060 174.900 0.331 0.000 1.309 104 G CA -0.301 44.952 45.100 0.255 0.000 1.022 104 G HN 0.894 nan 8.290 nan 0.000 0.501 105 G N -1.574 107.373 108.800 0.244 0.000 2.650 105 G HA2 0.460 4.426 3.960 0.009 0.000 0.214 105 G HA3 0.460 4.426 3.960 0.009 0.000 0.214 105 G C 1.011 176.059 174.900 0.246 0.000 1.136 105 G CA 0.985 46.228 45.100 0.239 0.000 0.789 105 G HN 1.971 nan 8.290 nan 0.000 0.536 106 G N -1.586 107.324 108.800 0.183 0.000 2.733 106 G HA2 0.068 4.034 3.960 0.009 0.000 0.686 106 G HA3 0.068 4.034 3.960 0.009 0.000 0.686 106 G C -0.506 174.380 174.900 -0.023 0.000 1.373 106 G CA -0.318 44.711 45.100 -0.118 0.000 0.838 106 G HN 0.620 nan 8.290 nan 0.000 0.588 107 T N 1.787 116.345 114.554 0.006 0.000 2.815 107 T HA 0.479 4.835 4.350 0.009 0.000 0.289 107 T C 0.357 175.110 174.700 0.088 0.000 1.000 107 T CA -0.538 61.613 62.100 0.085 0.000 0.958 107 T CB 1.411 70.371 68.868 0.152 0.000 0.944 107 T HN 0.710 nan 8.240 nan 0.000 0.442 108 K N 4.209 124.644 120.400 0.057 0.000 2.349 108 K HA 0.353 4.679 4.320 0.009 0.000 0.288 108 K C -0.574 176.096 176.600 0.118 0.000 1.058 108 K CA -0.513 55.816 56.287 0.070 0.000 0.953 108 K CB 0.495 33.022 32.500 0.045 0.000 0.997 108 K HN 0.520 nan 8.250 nan 0.000 0.477 109 L N 5.269 126.598 121.223 0.176 0.000 2.257 109 L HA 0.262 4.608 4.340 0.009 0.000 0.290 109 L C -0.484 176.465 176.870 0.132 0.000 1.044 109 L CA -0.284 54.658 54.840 0.169 0.000 0.810 109 L CB 0.842 43.067 42.059 0.277 0.000 1.193 109 L HN 0.793 nan 8.230 nan 0.000 0.425 110 E N 4.735 124.999 120.200 0.107 0.000 2.227 110 E HA 0.467 4.823 4.350 0.009 0.000 0.268 110 E C -0.949 175.708 176.600 0.095 0.000 0.990 110 E CA -0.980 55.490 56.400 0.116 0.000 0.856 110 E CB 2.576 32.361 29.700 0.142 0.000 1.159 110 E HN 0.386 nan 8.360 nan 0.000 0.401 111 I N 1.938 122.561 120.570 0.089 0.000 2.378 111 I HA 0.252 4.428 4.170 0.009 0.000 0.291 111 I C 0.099 176.247 176.117 0.052 0.000 0.992 111 I CA -0.650 60.673 61.300 0.039 0.000 1.154 111 I CB 1.120 39.108 38.000 -0.021 0.000 1.315 111 I HN 0.321 nan 8.210 nan 0.000 0.448 112 K N 5.762 126.181 120.400 0.031 0.000 2.218 112 K HA 0.453 4.778 4.320 0.009 0.000 0.276 112 K C 0.074 176.561 176.600 -0.189 0.000 1.022 112 K CA -0.412 55.895 56.287 0.033 0.000 0.946 112 K CB 1.633 34.170 32.500 0.062 0.000 1.000 112 K HN 0.512 nan 8.250 nan 0.000 0.468 113 R N 1.072 121.281 120.500 -0.485 0.000 2.795 113 R HA 0.473 4.818 4.340 0.009 0.000 0.268 113 R C -1.590 174.448 176.300 -0.437 0.000 1.041 113 R CA -0.667 55.084 56.100 -0.580 0.000 0.927 113 R CB 1.519 31.300 30.300 -0.866 0.000 1.235 113 R HN 0.687 nan 8.270 nan 0.000 0.463 114 A N 1.583 124.258 122.820 -0.242 0.000 2.388 114 A HA 0.240 4.565 4.320 0.009 0.000 0.257 114 A C -0.618 177.000 177.584 0.056 0.000 1.095 114 A CA -0.210 51.793 52.037 -0.057 0.000 0.791 114 A CB 0.108 19.090 19.000 -0.030 0.000 1.029 114 A HN 0.644 nan 8.150 nan 0.000 0.489 115 D N 0.640 121.151 120.400 0.185 0.000 2.506 115 D HA 0.409 5.054 4.640 0.009 0.000 0.234 115 D C 0.169 176.617 176.300 0.246 0.000 1.143 115 D CA 1.738 55.914 54.000 0.294 0.000 0.871 115 D CB 0.727 41.636 40.800 0.181 0.000 1.190 115 D HN 0.793 nan 8.370 nan 0.000 0.459 116 A N 1.149 124.182 122.820 0.356 0.000 2.488 116 A HA 0.702 5.028 4.320 0.009 0.000 0.298 116 A C -0.658 177.165 177.584 0.397 0.000 1.044 116 A CA -0.601 51.612 52.037 0.293 0.000 0.693 116 A CB 1.489 20.624 19.000 0.225 0.000 1.272 116 A HN 0.547 nan 8.150 nan 0.000 0.402 117 A N 3.153 126.151 122.820 0.297 0.000 2.322 117 A HA 0.818 5.144 4.320 0.009 0.000 0.269 117 A C -2.285 175.419 177.584 0.199 0.000 1.094 117 A CA -1.463 50.743 52.037 0.282 0.000 0.807 117 A CB -0.102 19.009 19.000 0.185 0.000 1.047 117 A HN 0.620 nan 8.150 nan 0.000 0.487 118 P HA 0.221 nan 4.420 nan 0.000 0.277 118 P C -0.606 176.738 177.300 0.074 0.000 1.240 118 P CA -0.028 63.134 63.100 0.104 0.000 0.798 118 P CB 0.862 32.465 31.700 -0.162 0.000 0.979 119 T N 1.943 116.560 114.554 0.104 0.000 2.891 119 T HA 0.246 4.601 4.350 0.009 0.000 0.315 119 T C 0.293 175.045 174.700 0.086 0.000 1.054 119 T CA -0.305 61.844 62.100 0.082 0.000 0.958 119 T CB -0.185 68.735 68.868 0.086 0.000 1.008 119 T HN 0.093 nan 8.240 nan 0.000 0.521 120 V N 3.708 123.652 119.914 0.050 0.000 2.614 120 V HA 0.420 4.545 4.120 0.009 0.000 0.291 120 V C 0.408 176.549 176.094 0.079 0.000 1.049 120 V CA -0.315 62.014 62.300 0.048 0.000 1.038 120 V CB 1.182 32.993 31.823 -0.019 0.000 0.980 120 V HN 0.876 nan 8.190 nan 0.000 0.481 121 S N 4.725 120.512 115.700 0.145 0.000 2.547 121 S HA 0.653 5.129 4.470 0.009 0.000 0.281 121 S C -0.638 174.027 174.600 0.108 0.000 1.118 121 S CA -0.435 57.848 58.200 0.139 0.000 0.947 121 S CB 1.932 65.373 63.200 0.402 0.000 1.053 121 S HN 0.681 nan 8.310 nan 0.000 0.482 122 I N 2.470 122.961 120.570 -0.132 0.000 2.460 122 I HA 0.685 4.861 4.170 0.009 0.000 0.298 122 I C -1.877 173.996 176.117 -0.405 0.000 0.989 122 I CA -0.974 60.300 61.300 -0.043 0.000 1.173 122 I CB 0.800 38.860 38.000 0.100 0.000 1.338 122 I HN 0.562 nan 8.210 nan 0.000 0.456 123 F N 6.935 126.826 119.950 -0.100 0.000 2.539 123 F HA 0.514 5.047 4.527 0.009 0.000 0.328 123 F C -2.371 173.232 175.800 -0.328 0.000 1.148 123 F CA -2.188 55.675 58.000 -0.229 0.000 0.940 123 F CB 1.315 40.181 39.000 -0.224 0.000 1.194 123 F HN 0.253 nan 8.300 nan 0.000 0.438 124 P HA 0.226 nan 4.420 nan 0.000 0.274 124 P C -2.483 174.648 177.300 -0.281 0.000 1.231 124 P CA -1.106 61.633 63.100 -0.601 0.000 0.790 124 P CB 0.235 31.407 31.700 -0.880 0.000 0.951 125 P HA -0.056 nan 4.420 nan 0.000 0.266 125 P C 0.019 177.211 177.300 -0.180 0.000 1.186 125 P CA 0.469 63.375 63.100 -0.324 0.000 0.767 125 P CB 0.244 31.589 31.700 -0.593 0.000 0.820 126 S N 1.274 116.892 115.700 -0.137 0.000 2.580 126 S HA 0.102 4.578 4.470 0.009 0.000 0.274 126 S C 1.532 176.097 174.600 -0.059 0.000 1.329 126 S CA 0.167 58.319 58.200 -0.079 0.000 1.036 126 S CB 0.106 63.266 63.200 -0.067 0.000 0.919 126 S HN 0.473 nan 8.310 nan 0.000 0.515 127 S N 3.206 118.888 115.700 -0.030 0.000 2.370 127 S HA -0.173 4.303 4.470 0.009 0.000 0.226 127 S C 1.592 176.184 174.600 -0.013 0.000 1.033 127 S CA 1.276 59.470 58.200 -0.010 0.000 1.011 127 S CB -0.649 62.551 63.200 0.000 0.000 0.852 127 S HN 0.921 nan 8.310 nan 0.000 0.457 128 E N 1.382 121.570 120.200 -0.020 0.000 2.358 128 E HA -0.143 4.213 4.350 0.009 0.000 0.195 128 E C 2.079 178.662 176.600 -0.027 0.000 1.010 128 E CA 0.805 57.194 56.400 -0.018 0.000 0.856 128 E CB -0.378 29.312 29.700 -0.017 0.000 0.795 128 E HN 0.798 nan 8.360 nan 0.000 0.504 129 Q N 0.925 120.699 119.800 -0.044 0.000 2.187 129 Q HA -0.014 4.331 4.340 0.009 0.000 0.199 129 Q C 2.288 178.256 176.000 -0.052 0.000 0.957 129 Q CA 0.377 56.145 55.803 -0.057 0.000 0.857 129 Q CB 0.086 28.771 28.738 -0.088 0.000 0.929 129 Q HN 0.305 nan 8.270 nan 0.000 0.453 130 L N 0.537 121.732 121.223 -0.046 0.000 1.988 130 L HA -0.161 4.184 4.340 0.009 0.000 0.207 130 L C 2.855 179.726 176.870 0.002 0.000 1.071 130 L CA 1.828 56.657 54.840 -0.018 0.000 0.744 130 L CB -0.835 41.230 42.059 0.011 0.000 0.893 130 L HN 0.428 nan 8.230 nan 0.000 0.433 131 T N -3.972 110.584 114.554 0.003 0.000 2.803 131 T HA -0.234 4.122 4.350 0.009 0.000 0.269 131 T C 2.049 176.749 174.700 0.000 0.000 1.052 131 T CA 1.641 63.745 62.100 0.006 0.000 1.136 131 T CB -0.439 68.431 68.868 0.004 0.000 0.864 131 T HN 0.217 nan 8.240 nan 0.000 0.467 132 S N 0.567 116.262 115.700 -0.009 0.000 2.399 132 S HA 0.177 4.652 4.470 0.009 0.000 0.231 132 S C 1.745 176.339 174.600 -0.010 0.000 1.022 132 S CA 1.639 59.831 58.200 -0.013 0.000 0.983 132 S CB -0.940 62.247 63.200 -0.023 0.000 0.803 132 S HN 1.303 nan 8.310 nan 0.000 0.480 133 G N -1.226 107.569 108.800 -0.008 0.000 2.198 133 G HA2 0.080 4.045 3.960 0.009 0.000 0.156 133 G HA3 0.080 4.045 3.960 0.009 0.000 0.156 133 G C 0.176 175.072 174.900 -0.007 0.000 1.012 133 G CA -0.127 44.972 45.100 -0.001 0.000 0.692 133 G HN 0.972 nan 8.290 nan 0.000 0.492 134 G N -1.089 107.695 108.800 -0.027 0.000 2.949 134 G HA2 0.989 4.955 3.960 0.009 0.000 0.285 134 G HA3 0.989 4.955 3.960 0.009 0.000 0.285 134 G C -0.890 173.951 174.900 -0.097 0.000 1.395 134 G CA 0.043 45.115 45.100 -0.047 0.000 0.901 134 G HN 1.733 nan 8.290 nan 0.000 0.519 135 A N -0.303 122.425 122.820 -0.153 0.000 2.485 135 A HA 0.724 5.050 4.320 0.009 0.000 0.285 135 A C -0.690 176.700 177.584 -0.324 0.000 1.045 135 A CA -0.345 51.502 52.037 -0.316 0.000 0.792 135 A CB 1.286 19.991 19.000 -0.491 0.000 1.307 135 A HN 0.954 nan 8.150 nan 0.000 0.406 136 S N 0.813 116.322 115.700 -0.319 0.000 2.473 136 S HA 0.607 5.083 4.470 0.009 0.000 0.307 136 S C -0.470 173.947 174.600 -0.305 0.000 1.094 136 S CA -0.488 57.541 58.200 -0.285 0.000 1.070 136 S CB 1.618 64.697 63.200 -0.203 0.000 1.019 136 S HN 0.749 nan 8.310 nan 0.000 0.480 137 V N 4.254 123.970 119.914 -0.331 0.000 2.311 137 V HA 0.361 4.487 4.120 0.009 0.000 0.275 137 V C -0.145 175.905 176.094 -0.073 0.000 1.022 137 V CA -0.612 61.565 62.300 -0.205 0.000 0.830 137 V CB 1.155 32.838 31.823 -0.234 0.000 1.012 137 V HN 0.678 nan 8.190 nan 0.000 0.452 138 V N 3.948 123.865 119.914 0.005 0.000 2.567 138 V HA 0.401 4.527 4.120 0.009 0.000 0.289 138 V C 0.100 176.266 176.094 0.120 0.000 1.049 138 V CA -0.396 61.879 62.300 -0.042 0.000 0.969 138 V CB 1.654 33.233 31.823 -0.408 0.000 0.995 138 V HN 0.968 nan 8.190 nan 0.000 0.471 139 c N 6.386 125.035 118.600 0.081 0.000 2.383 139 c HA 0.668 5.244 4.570 0.009 0.000 0.330 139 c C -0.843 173.241 174.090 -0.011 0.000 1.168 139 c CA -0.724 55.637 56.329 0.054 0.000 1.374 139 c CB -0.390 42.075 42.510 -0.075 0.000 2.014 139 c HN 0.655 nan 8.230 nan 0.000 0.439 140 F N 5.810 125.845 119.950 0.143 0.000 2.408 140 F HA 0.658 5.191 4.527 0.010 0.000 0.344 140 F C 0.026 175.844 175.800 0.030 0.000 1.112 140 F CA -0.959 57.080 58.000 0.064 0.000 1.096 140 F CB 1.375 40.430 39.000 0.091 0.000 1.129 140 F HN 0.301 nan 8.300 nan 0.000 0.486 141 L N 4.488 125.834 121.223 0.204 0.000 2.337 141 L HA 0.382 4.728 4.340 0.009 0.000 0.269 141 L C -0.692 176.327 176.870 0.247 0.000 1.018 141 L CA -0.389 54.502 54.840 0.084 0.000 0.876 141 L CB 0.477 42.433 42.059 -0.171 0.000 1.236 141 L HN 0.398 nan 8.230 nan 0.000 0.436 142 N N 2.211 121.038 118.700 0.211 0.000 2.430 142 N HA 0.442 5.188 4.740 0.009 0.000 0.292 142 N C -0.628 175.010 175.510 0.212 0.000 1.051 142 N CA -0.671 52.486 53.050 0.179 0.000 0.917 142 N CB 0.723 39.248 38.487 0.063 0.000 1.164 142 N HN 0.372 nan 8.380 nan 0.000 0.484 143 N N 0.397 119.171 118.700 0.124 0.000 2.525 143 N HA -0.186 4.559 4.740 0.009 0.000 0.283 143 N C -1.536 174.078 175.510 0.174 0.000 1.259 143 N CA 0.686 53.767 53.050 0.051 0.000 0.689 143 N CB -1.351 37.161 38.487 0.042 0.000 0.899 143 N HN 0.490 nan 8.380 nan 0.000 0.541 144 F N -1.170 118.843 119.950 0.105 0.000 2.664 144 F HA 0.885 5.418 4.527 0.010 0.000 0.329 144 F C -0.635 175.363 175.800 0.331 0.000 1.090 144 F CA -1.461 56.612 58.000 0.121 0.000 0.978 144 F CB 1.449 40.370 39.000 -0.131 0.000 1.378 144 F HN 0.093 nan 8.300 nan 0.000 0.495 145 Y N 0.476 121.054 120.300 0.463 0.000 2.465 145 Y HA 0.479 5.035 4.550 0.010 0.000 0.323 145 Y C -3.091 173.164 175.900 0.591 0.000 1.191 145 Y CA -1.969 56.399 58.100 0.447 0.000 1.082 145 Y CB 2.226 40.821 38.460 0.225 0.000 1.334 145 Y HN 0.408 nan 8.280 nan 0.000 0.449 146 P HA 0.061 nan 4.420 nan 0.000 0.280 146 P C 0.177 177.535 177.300 0.098 0.000 1.278 146 P CA -0.043 62.841 63.100 -0.361 0.000 0.787 146 P CB 0.688 32.273 31.700 -0.192 0.000 1.163 147 K N 0.105 120.394 120.400 -0.184 0.000 2.365 147 K HA -0.061 4.265 4.320 0.009 0.000 0.199 147 K C -0.376 176.303 176.600 0.132 0.000 1.045 147 K CA 0.965 57.055 56.287 -0.329 0.000 0.962 147 K CB -0.161 31.754 32.500 -0.976 0.000 0.759 147 K HN 0.396 nan 8.250 nan 0.000 0.469 148 D N 1.395 121.887 120.400 0.153 0.000 2.316 148 D HA 0.162 4.808 4.640 0.009 0.000 0.245 148 D C -0.426 176.049 176.300 0.291 0.000 1.171 148 D CA 0.029 54.139 54.000 0.182 0.000 0.856 148 D CB 1.282 42.126 40.800 0.074 0.000 1.090 148 D HN 0.199 nan 8.370 nan 0.000 0.476 149 I N 1.723 122.437 120.570 0.240 0.000 3.145 149 I HA 0.344 4.520 4.170 0.009 0.000 0.313 149 I C -1.359 174.814 176.117 0.094 0.000 1.122 149 I CA -0.861 60.478 61.300 0.066 0.000 0.987 149 I CB 2.317 40.100 38.000 -0.362 0.000 1.236 149 I HN -0.003 nan 8.210 nan 0.000 0.453 150 N N 3.313 122.023 118.700 0.016 0.000 2.540 150 N HA 0.399 5.145 4.740 0.009 0.000 0.275 150 N C -1.443 174.037 175.510 -0.049 0.000 1.053 150 N CA -0.197 52.867 53.050 0.023 0.000 0.876 150 N CB 2.092 40.595 38.487 0.026 0.000 1.284 150 N HN 0.315 nan 8.380 nan 0.000 0.518 151 V N 2.420 122.297 119.914 -0.061 0.000 2.567 151 V HA 0.546 4.671 4.120 0.009 0.000 0.289 151 V C -0.511 175.509 176.094 -0.123 0.000 1.049 151 V CA -0.271 61.932 62.300 -0.161 0.000 0.969 151 V CB 1.156 32.853 31.823 -0.211 0.000 0.995 151 V HN 0.569 nan 8.190 nan 0.000 0.471 152 K N 5.761 126.036 120.400 -0.208 0.000 2.507 152 K HA 0.392 4.718 4.320 0.009 0.000 0.251 152 K C -1.879 174.617 176.600 -0.173 0.000 0.943 152 K CA -0.654 55.573 56.287 -0.099 0.000 0.794 152 K CB 1.397 33.868 32.500 -0.047 0.000 1.188 152 K HN 0.701 nan 8.250 nan 0.000 0.428 153 W N 3.183 124.487 121.300 0.006 0.000 2.438 153 W HA 0.445 5.111 4.660 0.009 0.000 0.324 153 W C -0.250 176.266 176.519 -0.005 0.000 1.119 153 W CA -0.524 56.828 57.345 0.011 0.000 1.221 153 W CB 1.521 30.996 29.460 0.024 0.000 1.253 153 W HN 0.270 nan 8.180 nan 0.000 0.555 154 K N 3.700 124.254 120.400 0.258 0.000 2.541 154 K HA 0.395 4.721 4.320 0.009 0.000 0.250 154 K C -1.212 175.413 176.600 0.041 0.000 0.950 154 K CA -0.828 55.519 56.287 0.100 0.000 0.805 154 K CB 1.788 34.304 32.500 0.027 0.000 1.166 154 K HN 0.192 nan 8.250 nan 0.000 0.430 155 I N 3.364 123.890 120.570 -0.074 0.000 2.330 155 I HA 0.151 4.326 4.170 0.009 0.000 0.286 155 I C -0.286 175.671 176.117 -0.268 0.000 1.025 155 I CA -0.272 60.855 61.300 -0.288 0.000 1.197 155 I CB 0.647 38.376 38.000 -0.452 0.000 1.358 155 I HN 0.734 nan 8.210 nan 0.000 0.467 156 D N 5.527 125.771 120.400 -0.259 0.000 2.699 156 D HA -0.173 4.472 4.640 0.009 0.000 0.239 156 D C 1.329 177.576 176.300 -0.088 0.000 1.136 156 D CA 1.479 55.389 54.000 -0.150 0.000 0.668 156 D CB -0.905 39.850 40.800 -0.075 0.000 1.060 156 D HN 1.106 nan 8.370 nan 0.000 0.429 157 G N -1.312 107.440 108.800 -0.080 0.000 2.205 157 G HA2 -0.329 3.636 3.960 0.009 0.000 0.261 157 G HA3 -0.329 3.636 3.960 0.009 0.000 0.261 157 G C 0.410 175.290 174.900 -0.033 0.000 0.980 157 G CA 0.564 45.636 45.100 -0.046 0.000 0.632 157 G HN 0.605 nan 8.290 nan 0.000 0.533 158 S N 0.648 116.321 115.700 -0.044 0.000 2.438 158 S HA 0.473 4.949 4.470 0.009 0.000 0.293 158 S C 0.057 174.650 174.600 -0.011 0.000 1.141 158 S CA -0.426 57.758 58.200 -0.028 0.000 1.080 158 S CB 1.814 64.994 63.200 -0.034 0.000 0.978 158 S HN 0.480 nan 8.310 nan 0.000 0.479 159 E N 3.478 123.686 120.200 0.013 0.000 2.265 159 E HA 0.055 4.410 4.350 0.009 0.000 0.272 159 E C -0.404 176.225 176.600 0.049 0.000 1.067 159 E CA -0.468 55.959 56.400 0.045 0.000 0.900 159 E CB 0.416 30.141 29.700 0.043 0.000 1.017 159 E HN 0.287 nan 8.360 nan 0.000 0.431 160 R N 2.987 123.534 120.500 0.077 0.000 2.297 160 R HA 0.300 4.646 4.340 0.009 0.000 0.308 160 R C 0.038 176.387 176.300 0.082 0.000 1.029 160 R CA 0.089 56.221 56.100 0.053 0.000 0.929 160 R CB 1.564 31.877 30.300 0.021 0.000 1.046 160 R HN 0.691 nan 8.270 nan 0.000 0.461 161 A N 2.298 125.151 122.820 0.054 0.000 1.970 161 A HA 0.334 4.660 4.320 0.009 0.000 0.204 161 A C 0.628 178.240 177.584 0.047 0.000 1.325 161 A CA 0.669 52.745 52.037 0.064 0.000 0.767 161 A CB 0.141 19.172 19.000 0.051 0.000 0.949 161 A HN 0.641 nan 8.150 nan 0.000 0.481 162 A N -0.910 121.924 122.820 0.023 0.000 2.331 162 A HA 0.516 4.842 4.320 0.009 0.000 0.283 162 A C 1.043 178.616 177.584 -0.019 0.000 1.142 162 A CA 0.299 52.342 52.037 0.010 0.000 0.812 162 A CB -0.103 18.903 19.000 0.009 0.000 1.074 162 A HN 1.983 nan 8.150 nan 0.000 0.497 163 G N 0.350 109.134 108.800 -0.026 0.000 2.159 163 G HA2 0.111 4.077 3.960 0.009 0.000 0.170 163 G HA3 0.111 4.077 3.960 0.009 0.000 0.170 163 G C 0.056 174.896 174.900 -0.101 0.000 1.007 163 G CA 0.174 45.235 45.100 -0.065 0.000 0.672 163 G HN 2.172 nan 8.290 nan 0.000 0.507 164 V N -1.373 118.511 119.914 -0.050 0.000 2.667 164 V HA 0.928 5.053 4.120 0.009 0.000 0.308 164 V C 0.042 176.157 176.094 0.034 0.000 1.048 164 V CA -1.392 60.892 62.300 -0.028 0.000 0.928 164 V CB 2.129 33.995 31.823 0.071 0.000 1.004 164 V HN 0.361 nan 8.190 nan 0.000 0.444 165 L N 3.921 125.171 121.223 0.045 0.000 2.446 165 L HA 0.580 4.926 4.340 0.009 0.000 0.268 165 L C -0.759 176.165 176.870 0.091 0.000 0.975 165 L CA -0.493 54.389 54.840 0.069 0.000 0.848 165 L CB 1.842 43.924 42.059 0.039 0.000 1.225 165 L HN 0.716 nan 8.230 nan 0.000 0.410 166 N N 1.556 120.336 118.700 0.134 0.000 2.466 166 N HA 0.538 5.283 4.740 0.009 0.000 0.294 166 N C -0.723 174.880 175.510 0.156 0.000 1.129 166 N CA -0.378 52.719 53.050 0.079 0.000 0.931 166 N CB 2.287 40.812 38.487 0.064 0.000 1.193 166 N HN 0.433 nan 8.380 nan 0.000 0.500 167 S N 0.559 116.260 115.700 0.001 0.000 2.603 167 S HA 0.410 4.886 4.470 0.009 0.000 0.274 167 S C -1.675 172.987 174.600 0.103 0.000 1.168 167 S CA -0.789 57.528 58.200 0.194 0.000 0.963 167 S CB 0.517 63.798 63.200 0.135 0.000 1.078 167 S HN 0.430 nan 8.310 nan 0.000 0.477 168 W N 3.361 124.720 121.300 0.099 0.000 2.512 168 W HA 0.391 5.056 4.660 0.009 0.000 0.335 168 W C 0.858 177.434 176.519 0.094 0.000 1.088 168 W CA -0.771 56.642 57.345 0.114 0.000 1.236 168 W CB 1.923 31.430 29.460 0.078 0.000 1.307 168 W HN 0.779 nan 8.180 nan 0.000 0.567 169 T N -1.352 113.380 114.554 0.297 0.000 2.849 169 T HA 0.211 4.566 4.350 0.009 0.000 0.276 169 T C -0.316 174.529 174.700 0.242 0.000 0.971 169 T CA -0.728 61.487 62.100 0.191 0.000 0.949 169 T CB 1.322 70.240 68.868 0.084 0.000 1.093 169 T HN 0.106 nan 8.240 nan 0.000 0.545 170 D N 1.205 121.695 120.400 0.150 0.000 2.308 170 D HA 0.164 4.810 4.640 0.009 0.000 0.251 170 D C 0.256 176.594 176.300 0.063 0.000 1.127 170 D CA -0.106 53.980 54.000 0.144 0.000 0.876 170 D CB 0.900 41.748 40.800 0.081 0.000 1.176 170 D HN 0.633 nan 8.370 nan 0.000 0.446 171 Q N 1.673 121.486 119.800 0.020 0.000 2.549 171 Q HA -0.176 4.170 4.340 0.009 0.000 0.347 171 Q C -0.512 175.377 176.000 -0.185 0.000 1.081 171 Q CA 0.327 55.928 55.803 -0.335 0.000 1.093 171 Q CB 0.313 28.846 28.738 -0.341 0.000 1.067 171 Q HN 0.330 nan 8.270 nan 0.000 0.398 172 D N 1.644 121.915 120.400 -0.215 0.000 2.472 172 D HA -0.060 4.586 4.640 0.009 0.000 0.248 172 D C 0.578 176.817 176.300 -0.102 0.000 1.174 172 D CA 0.631 54.553 54.000 -0.130 0.000 0.883 172 D CB 0.690 41.411 40.800 -0.131 0.000 1.149 172 D HN 0.542 nan 8.370 nan 0.000 0.488 173 S N 2.540 118.202 115.700 -0.062 0.000 2.803 173 S HA -0.018 4.458 4.470 0.009 0.000 0.226 173 S C 1.190 175.767 174.600 -0.040 0.000 0.962 173 S CA 0.160 58.336 58.200 -0.040 0.000 0.968 173 S CB 0.112 63.300 63.200 -0.020 0.000 0.786 173 S HN 0.463 nan 8.310 nan 0.000 0.527 174 K N 1.365 121.732 120.400 -0.056 0.000 2.485 174 K HA 0.158 4.483 4.320 0.009 0.000 0.200 174 K C 0.564 177.127 176.600 -0.062 0.000 1.344 174 K CA 1.103 57.361 56.287 -0.049 0.000 0.948 174 K CB 0.364 32.838 32.500 -0.043 0.000 1.454 174 K HN 0.428 nan 8.250 nan 0.000 0.502 175 D N -1.398 118.953 120.400 -0.082 0.000 2.469 175 D HA 0.192 4.837 4.640 0.009 0.000 0.213 175 D C -0.606 175.609 176.300 -0.142 0.000 1.135 175 D CA 0.058 54.001 54.000 -0.095 0.000 0.834 175 D CB 0.642 41.395 40.800 -0.078 0.000 1.009 175 D HN -0.013 nan 8.370 nan 0.000 0.507 176 S N -0.383 115.223 115.700 -0.158 0.000 3.682 176 S HA -0.170 4.305 4.470 0.009 0.000 0.354 176 S C 0.389 174.813 174.600 -0.293 0.000 1.034 176 S CA 1.003 59.074 58.200 -0.216 0.000 1.084 176 S CB -2.518 60.560 63.200 -0.204 0.000 0.903 176 S HN 0.843 nan 8.310 nan 0.000 0.470 177 T N -1.887 112.492 114.554 -0.291 0.000 2.927 177 T HA 0.802 5.158 4.350 0.009 0.000 0.286 177 T C -0.372 174.011 174.700 -0.528 0.000 1.040 177 T CA -0.793 61.132 62.100 -0.292 0.000 1.010 177 T CB 1.259 70.045 68.868 -0.137 0.000 1.177 177 T HN 0.164 nan 8.240 nan 0.000 0.546 178 Y N -0.560 119.527 120.300 -0.354 0.000 2.567 178 Y HA 0.693 5.249 4.550 0.010 0.000 0.333 178 Y C 0.486 175.875 175.900 -0.850 0.000 1.106 178 Y CA -0.786 56.980 58.100 -0.557 0.000 1.157 178 Y CB 2.523 40.601 38.460 -0.637 0.000 1.277 178 Y HN 0.777 nan 8.280 nan 0.000 0.490 179 S N 2.108 117.656 115.700 -0.253 0.000 2.536 179 S HA 0.600 5.076 4.470 0.009 0.000 0.271 179 S C -1.316 173.369 174.600 0.141 0.000 1.134 179 S CA -0.888 57.331 58.200 0.031 0.000 0.897 179 S CB 1.887 65.081 63.200 -0.010 0.000 1.094 179 S HN 0.644 nan 8.310 nan 0.000 0.473 180 M N 1.978 121.697 119.600 0.198 0.000 2.619 180 M HA 0.676 5.161 4.480 0.009 0.000 0.297 180 M C -1.494 174.778 176.300 -0.048 0.000 1.229 180 M CA -0.425 54.765 55.300 -0.184 0.000 0.860 180 M CB 2.190 34.381 32.600 -0.680 0.000 1.741 180 M HN 0.637 nan 8.290 nan 0.000 0.462 181 S N 1.777 117.435 115.700 -0.069 0.000 2.605 181 S HA 0.561 5.037 4.470 0.009 0.000 0.308 181 S C -1.372 173.234 174.600 0.011 0.000 1.113 181 S CA -0.439 57.849 58.200 0.147 0.000 1.049 181 S CB 1.542 64.919 63.200 0.295 0.000 1.001 181 S HN 0.707 nan 8.310 nan 0.000 0.480 182 S N 3.360 119.091 115.700 0.053 0.000 2.449 182 S HA 0.703 5.179 4.470 0.009 0.000 0.310 182 S C -0.907 173.840 174.600 0.245 0.000 1.096 182 S CA -0.378 57.913 58.200 0.152 0.000 1.095 182 S CB 0.896 64.220 63.200 0.207 0.000 1.007 182 S HN 0.763 nan 8.310 nan 0.000 0.474 183 T N 5.571 120.208 114.554 0.139 0.000 2.833 183 T HA 0.370 4.726 4.350 0.009 0.000 0.297 183 T C -0.679 173.906 174.700 -0.191 0.000 1.015 183 T CA -0.468 61.622 62.100 -0.016 0.000 0.963 183 T CB 0.779 69.615 68.868 -0.052 0.000 0.955 183 T HN 0.593 nan 8.240 nan 0.000 0.449 184 L N 4.043 124.960 121.223 -0.509 0.000 2.264 184 L HA 0.481 4.827 4.340 0.009 0.000 0.289 184 L C -0.384 176.229 176.870 -0.430 0.000 1.044 184 L CA -0.275 54.145 54.840 -0.701 0.000 0.807 184 L CB 0.824 42.034 42.059 -1.416 0.000 1.192 184 L HN 0.656 nan 8.230 nan 0.000 0.425 185 T N 5.893 120.278 114.554 -0.281 0.000 2.797 185 T HA 0.638 4.993 4.350 0.009 0.000 0.279 185 T C -0.080 174.531 174.700 -0.149 0.000 0.991 185 T CA -0.415 61.565 62.100 -0.199 0.000 0.979 185 T CB 1.791 70.578 68.868 -0.136 0.000 0.943 185 T HN 0.409 nan 8.240 nan 0.000 0.444 186 L N 1.437 122.584 121.223 -0.127 0.000 2.251 186 L HA 0.713 5.059 4.340 0.009 0.000 0.244 186 L C 0.554 177.408 176.870 -0.027 0.000 1.095 186 L CA -1.361 53.450 54.840 -0.049 0.000 0.910 186 L CB 2.086 44.151 42.059 0.009 0.000 1.516 186 L HN 0.696 nan 8.230 nan 0.000 0.429 187 T N -3.542 111.028 114.554 0.026 0.000 2.934 187 T HA 0.235 4.591 4.350 0.009 0.000 0.283 187 T C 0.638 175.387 174.700 0.082 0.000 1.005 187 T CA -0.675 61.445 62.100 0.033 0.000 1.041 187 T CB 1.751 70.642 68.868 0.038 0.000 1.042 187 T HN 0.645 nan 8.240 nan 0.000 0.505 188 K N 0.530 120.974 120.400 0.073 0.000 2.152 188 K HA -0.179 4.147 4.320 0.009 0.000 0.206 188 K C 1.288 177.989 176.600 0.169 0.000 1.048 188 K CA 1.789 58.158 56.287 0.137 0.000 0.933 188 K CB -0.199 32.358 32.500 0.094 0.000 0.721 188 K HN 0.640 nan 8.250 nan 0.000 0.447 189 D N 0.892 121.357 120.400 0.107 0.000 2.077 189 D HA -0.177 4.469 4.640 0.009 0.000 0.193 189 D C 1.734 178.096 176.300 0.103 0.000 0.989 189 D CA 1.511 55.560 54.000 0.082 0.000 0.831 189 D CB -0.351 40.480 40.800 0.052 0.000 0.979 189 D HN 0.398 nan 8.370 nan 0.000 0.449 190 E N -0.062 120.216 120.200 0.131 0.000 2.118 190 E HA -0.228 4.128 4.350 0.009 0.000 0.195 190 E C 2.119 178.899 176.600 0.299 0.000 0.992 190 E CA 0.769 57.283 56.400 0.190 0.000 0.804 190 E CB -0.343 29.473 29.700 0.194 0.000 0.741 190 E HN 0.329 nan 8.360 nan 0.000 0.458 191 Y N 2.019 122.418 120.300 0.164 0.000 2.165 191 Y HA -0.203 4.353 4.550 0.009 0.000 0.286 191 Y C 1.665 177.717 175.900 0.254 0.000 1.155 191 Y CA 1.712 59.942 58.100 0.216 0.000 1.164 191 Y CB 0.012 38.514 38.460 0.071 0.000 0.978 191 Y HN -0.029 nan 8.280 nan 0.000 0.513 192 E N -0.393 119.785 120.200 -0.037 0.000 2.371 192 E HA -0.012 4.344 4.350 0.009 0.000 0.194 192 E C 1.132 177.668 176.600 -0.105 0.000 1.012 192 E CA 0.117 56.432 56.400 -0.142 0.000 0.860 192 E CB 0.029 29.707 29.700 -0.035 0.000 0.811 192 E HN 0.391 nan 8.360 nan 0.000 0.502 193 R N 1.070 121.523 120.500 -0.078 0.000 3.081 193 R HA 0.158 4.504 4.340 0.009 0.000 0.280 193 R C -0.307 175.699 176.300 -0.489 0.000 1.372 193 R CA 0.183 56.154 56.100 -0.215 0.000 1.242 193 R CB 0.020 30.202 30.300 -0.197 0.000 1.316 193 R HN 0.099 nan 8.270 nan 0.000 0.585 194 H N -1.805 117.199 119.070 -0.110 0.000 3.003 194 H HA 0.132 4.693 4.556 0.009 0.000 0.327 194 H C -0.332 174.833 175.328 -0.272 0.000 1.353 194 H CA -0.750 55.184 56.048 -0.190 0.000 1.142 194 H CB 1.509 31.149 29.762 -0.204 0.000 1.864 194 H HN -0.007 nan 8.280 nan 0.000 0.529 195 N N -0.472 118.096 118.700 -0.219 0.000 2.372 195 N HA 0.037 4.783 4.740 0.009 0.000 0.242 195 N C -0.640 174.639 175.510 -0.384 0.000 1.124 195 N CA 0.183 53.088 53.050 -0.242 0.000 0.824 195 N CB 0.994 39.398 38.487 -0.139 0.000 1.468 195 N HN 0.221 nan 8.380 nan 0.000 0.470 196 S N 0.674 116.079 115.700 -0.492 0.000 2.437 196 S HA 0.451 4.927 4.470 0.009 0.000 0.305 196 S C -1.477 172.692 174.600 -0.719 0.000 1.109 196 S CA -0.354 57.559 58.200 -0.478 0.000 1.099 196 S CB 0.757 63.804 63.200 -0.256 0.000 1.004 196 S HN 0.169 nan 8.310 nan 0.000 0.475 197 Y N 1.337 121.401 120.300 -0.393 0.000 2.364 197 Y HA 0.558 5.113 4.550 0.009 0.000 0.340 197 Y C 0.562 176.412 175.900 -0.083 0.000 0.975 197 Y CA -0.612 57.337 58.100 -0.253 0.000 1.089 197 Y CB 2.020 40.197 38.460 -0.471 0.000 1.192 197 Y HN 0.461 nan 8.280 nan 0.000 0.454 198 T N 2.343 117.028 114.554 0.219 0.000 3.032 198 T HA 0.438 4.794 4.350 0.009 0.000 0.312 198 T C -1.210 173.464 174.700 -0.044 0.000 1.078 198 T CA -0.818 61.336 62.100 0.089 0.000 1.028 198 T CB 0.429 69.297 68.868 0.001 0.000 1.091 198 T HN 0.726 nan 8.240 nan 0.000 0.457 199 c N 1.607 120.020 118.600 -0.313 0.000 2.322 199 c HA 0.811 5.386 4.570 0.009 0.000 0.324 199 c C -0.008 173.855 174.090 -0.378 0.000 1.284 199 c CA -1.004 54.899 56.329 -0.710 0.000 1.606 199 c CB 0.020 41.802 42.510 -1.213 0.000 2.251 199 c HN 0.980 nan 8.230 nan 0.000 0.502 200 E N 1.638 121.644 120.200 -0.324 0.000 2.129 200 E HA 0.602 4.958 4.350 0.009 0.000 0.268 200 E C -0.312 176.174 176.600 -0.190 0.000 0.900 200 E CA -0.120 56.165 56.400 -0.191 0.000 0.755 200 E CB 1.324 30.951 29.700 -0.121 0.000 1.117 200 E HN 0.992 nan 8.360 nan 0.000 0.410 201 A N 3.501 126.224 122.820 -0.162 0.000 2.292 201 A HA 0.528 4.854 4.320 0.009 0.000 0.319 201 A C -0.431 177.101 177.584 -0.087 0.000 1.206 201 A CA -0.462 51.483 52.037 -0.155 0.000 0.835 201 A CB 1.368 20.255 19.000 -0.188 0.000 1.164 201 A HN 0.537 nan 8.150 nan 0.000 0.505 202 T N 2.538 117.056 114.554 -0.060 0.000 2.833 202 T HA 0.488 4.844 4.350 0.009 0.000 0.297 202 T C -1.077 173.661 174.700 0.064 0.000 1.015 202 T CA -0.014 62.085 62.100 -0.001 0.000 0.963 202 T CB 0.246 69.112 68.868 -0.002 0.000 0.955 202 T HN 0.744 nan 8.240 nan 0.000 0.449 203 H N 1.812 120.852 119.070 -0.050 0.000 2.690 203 H HA 0.383 4.944 4.556 0.009 0.000 0.368 203 H C 1.140 176.472 175.328 0.007 0.000 1.150 203 H CA -1.333 54.700 56.048 -0.027 0.000 1.174 203 H CB 1.579 31.319 29.762 -0.036 0.000 1.684 203 H HN 0.482 nan 8.280 nan 0.000 0.538 204 K N 0.682 120.880 120.400 -0.337 0.000 2.360 204 K HA -0.136 4.189 4.320 0.009 0.000 0.201 204 K C 0.774 177.255 176.600 -0.198 0.000 1.046 204 K CA 1.772 57.914 56.287 -0.241 0.000 0.940 204 K CB -0.260 32.096 32.500 -0.241 0.000 0.748 204 K HN 0.580 nan 8.250 nan 0.000 0.465 205 T N -1.977 112.427 114.554 -0.250 0.000 3.155 205 T HA 0.019 4.375 4.350 0.009 0.000 0.264 205 T C 0.433 175.140 174.700 0.012 0.000 1.160 205 T CA 0.173 62.245 62.100 -0.046 0.000 1.075 205 T CB -0.086 68.845 68.868 0.105 0.000 0.921 205 T HN 0.243 nan 8.240 nan 0.000 0.533 206 S N -0.433 115.267 115.700 0.000 0.000 2.608 206 S HA 0.363 4.838 4.470 0.009 0.000 0.285 206 S C 0.591 175.194 174.600 0.006 0.000 1.108 206 S CA -0.085 58.123 58.200 0.012 0.000 0.858 206 S CB 0.842 64.060 63.200 0.029 0.000 1.077 206 S HN 0.362 nan 8.310 nan 0.000 0.450 207 T N 0.189 114.744 114.554 0.003 0.000 3.065 207 T HA 0.216 4.572 4.350 0.009 0.000 0.252 207 T C 0.734 175.435 174.700 0.000 0.000 1.099 207 T CA 0.570 62.670 62.100 -0.000 0.000 1.063 207 T CB -0.363 68.504 68.868 -0.001 0.000 0.948 207 T HN 0.912 nan 8.240 nan 0.000 0.506 208 S N 2.213 117.914 115.700 0.003 0.000 2.423 208 S HA 0.534 5.009 4.470 0.009 0.000 0.317 208 S C -2.963 171.636 174.600 -0.003 0.000 1.065 208 S CA -1.559 56.640 58.200 -0.001 0.000 1.111 208 S CB 0.618 63.819 63.200 0.001 0.000 0.968 208 S HN 0.034 nan 8.310 nan 0.000 0.474 209 P HA 0.127 nan 4.420 nan 0.000 0.262 209 P C -0.645 176.638 177.300 -0.029 0.000 1.182 209 P CA -0.132 62.954 63.100 -0.023 0.000 0.761 209 P CB 0.159 31.840 31.700 -0.033 0.000 0.795 210 I N 3.912 124.460 120.570 -0.037 0.000 2.496 210 I HA 0.178 4.354 4.170 0.009 0.000 0.285 210 I C 0.491 176.570 176.117 -0.063 0.000 1.080 210 I CA 0.063 61.340 61.300 -0.039 0.000 1.404 210 I CB 0.479 38.457 38.000 -0.038 0.000 1.403 210 I HN 0.105 nan 8.210 nan 0.000 0.539 211 V N 3.365 123.249 119.914 -0.050 0.000 2.962 211 V HA 0.786 4.912 4.120 0.009 0.000 0.313 211 V C -0.704 175.365 176.094 -0.041 0.000 1.099 211 V CA -0.867 61.396 62.300 -0.062 0.000 0.971 211 V CB 2.307 34.099 31.823 -0.052 0.000 1.028 211 V HN 0.561 nan 8.190 nan 0.000 0.430 212 K N 1.941 122.315 120.400 -0.043 0.000 2.535 212 K HA 0.767 5.093 4.320 0.009 0.000 0.250 212 K C -1.032 175.595 176.600 0.045 0.000 0.948 212 K CA -0.321 55.966 56.287 -0.001 0.000 0.796 212 K CB 2.219 34.714 32.500 -0.008 0.000 1.216 212 K HN 0.924 nan 8.250 nan 0.000 0.432 213 S N 1.293 117.043 115.700 0.084 0.000 2.740 213 S HA 0.862 5.338 4.470 0.009 0.000 0.300 213 S C -1.198 173.550 174.600 0.246 0.000 1.147 213 S CA -0.791 57.480 58.200 0.119 0.000 0.871 213 S CB 1.329 64.542 63.200 0.022 0.000 1.173 213 S HN 0.552 nan 8.310 nan 0.000 0.510 214 F N -0.904 119.110 119.950 0.106 0.000 2.769 214 F HA 0.576 5.108 4.527 0.009 0.000 0.313 214 F C -1.996 173.892 175.800 0.148 0.000 1.146 214 F CA -0.870 57.192 58.000 0.104 0.000 0.934 214 F CB 0.820 39.881 39.000 0.101 0.000 1.283 214 F HN 0.485 nan 8.300 nan 0.000 0.443 215 N N 2.127 120.972 118.700 0.241 0.000 2.258 215 N HA 0.361 5.107 4.740 0.009 0.000 0.299 215 N C 0.053 175.743 175.510 0.299 0.000 1.047 215 N CA -0.909 52.206 53.050 0.109 0.000 0.814 215 N CB 2.819 41.329 38.487 0.038 0.000 1.413 215 N HN 0.694 nan 8.380 nan 0.000 0.478 216 R N 0.768 121.414 120.500 0.244 0.000 2.117 216 R HA -0.127 4.219 4.340 0.009 0.000 0.243 216 R C 0.454 176.848 176.300 0.158 0.000 1.143 216 R CA 1.143 57.392 56.100 0.248 0.000 0.968 216 R CB -0.451 29.887 30.300 0.062 0.000 0.863 216 R HN 0.591 nan 8.270 nan 0.000 0.444 217 N N 1.321 120.079 118.700 0.097 0.000 3.245 217 N HA 0.008 4.754 4.740 0.009 0.000 0.296 217 N C -0.208 175.347 175.510 0.075 0.000 1.254 217 N CA 0.234 53.324 53.050 0.066 0.000 1.190 217 N CB 0.916 39.421 38.487 0.030 0.000 1.460 217 N HN 0.239 nan 8.380 nan 0.000 0.538 218 E N -0.674 119.584 120.200 0.097 0.000 2.521 218 E HA 0.090 4.445 4.350 0.009 0.000 0.199 218 E C 0.058 176.701 176.600 0.071 0.000 1.006 218 E CA 0.056 56.507 56.400 0.086 0.000 1.630 218 E CB 0.082 29.851 29.700 0.115 0.000 2.725 218 E HN 0.404 nan 8.360 nan 0.000 1.103 219 C N 0.000 119.350 119.300 0.083 0.000 2.653 219 C HA 0.000 4.466 4.460 0.009 0.000 0.325 219 C CA 0.000 59.051 59.018 0.055 0.000 1.963 219 C CB 0.000 27.775 27.740 0.058 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568