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 1lfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 2.563 123.799 121.223 0.022 0.000 2.277 2 L HA -0.100 4.240 4.340 -0.000 0.000 0.461 2 L C 0.076 176.960 176.870 0.024 0.000 1.003 2 L CA 0.731 55.593 54.840 0.036 0.000 1.248 2 L CB -0.928 41.170 42.059 0.064 0.000 1.025 2 L HN 0.799 nan 8.230 nan 0.000 0.523 3 S N 3.669 119.381 115.700 0.019 0.000 2.687 3 S HA 0.645 5.115 4.470 -0.000 0.000 0.283 3 S C -1.127 173.479 174.600 0.010 0.000 1.170 3 S CA -0.796 57.411 58.200 0.011 0.000 1.008 3 S CB 1.993 65.197 63.200 0.007 0.000 1.026 3 S HN 0.569 nan 8.310 nan 0.000 0.541 4 P HA -0.148 nan 4.420 nan 0.000 0.217 4 P C 1.373 178.674 177.300 0.002 0.000 1.148 4 P CA 1.893 64.996 63.100 0.004 0.000 0.828 4 P CB -0.294 31.408 31.700 0.003 0.000 0.783 5 A N -0.032 122.790 122.820 0.002 0.000 1.969 5 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 5 A C 2.043 179.628 177.584 0.001 0.000 1.169 5 A CA 1.735 53.772 52.037 0.000 0.000 0.635 5 A CB -1.012 17.988 19.000 -0.001 0.000 0.810 5 A HN 0.064 nan 8.150 nan 0.000 0.445 6 D N 0.025 120.428 120.400 0.006 0.000 2.091 6 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 6 D C 1.919 178.218 176.300 -0.001 0.000 0.980 6 D CA 1.307 55.314 54.000 0.011 0.000 0.831 6 D CB -0.310 40.507 40.800 0.028 0.000 0.987 6 D HN 0.452 nan 8.370 nan 0.000 0.460 7 K N 0.157 120.556 120.400 -0.002 0.000 2.059 7 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 7 K C 2.120 178.701 176.600 -0.031 0.000 1.050 7 K CA 1.626 57.901 56.287 -0.020 0.000 0.927 7 K CB -0.388 32.108 32.500 -0.006 0.000 0.714 7 K HN 0.069 nan 8.250 nan 0.000 0.447 8 T N 1.034 115.580 114.554 -0.014 0.000 2.788 8 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 8 T C 1.468 176.163 174.700 -0.008 0.000 1.044 8 T CA 1.665 63.760 62.100 -0.009 0.000 1.139 8 T CB -0.339 68.528 68.868 -0.002 0.000 0.867 8 T HN 0.365 nan 8.240 nan 0.000 0.454 9 N N 0.314 119.009 118.700 -0.008 0.000 2.270 9 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 9 N C 1.782 177.290 175.510 -0.004 0.000 1.016 9 N CA 0.480 53.531 53.050 0.002 0.000 0.870 9 N CB -0.051 38.439 38.487 0.006 0.000 0.979 9 N HN 0.138 nan 8.380 nan 0.000 0.431 10 V N 1.601 121.480 119.914 -0.057 0.000 2.283 10 V HA -0.168 3.951 4.120 -0.000 0.000 0.243 10 V C 1.998 178.032 176.094 -0.099 0.000 1.039 10 V CA 1.546 63.753 62.300 -0.156 0.000 1.016 10 V CB -0.337 31.251 31.823 -0.392 0.000 0.650 10 V HN 0.218 nan 8.190 nan 0.000 0.449 11 K N 0.187 120.539 120.400 -0.080 0.000 2.209 11 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 11 K C 2.224 178.849 176.600 0.042 0.000 1.048 11 K CA 1.310 57.590 56.287 -0.012 0.000 0.940 11 K CB -0.308 32.180 32.500 -0.020 0.000 0.729 11 K HN 0.487 nan 8.250 nan 0.000 0.451 12 A N 1.536 124.373 122.820 0.028 0.000 1.840 12 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 12 A C 2.395 180.016 177.584 0.061 0.000 1.198 12 A CA 1.624 53.682 52.037 0.036 0.000 0.608 12 A CB -0.791 18.224 19.000 0.025 0.000 0.839 12 A HN 0.288 nan 8.150 nan 0.000 0.443 13 A N -1.786 121.087 122.820 0.087 0.000 1.933 13 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 13 A C 2.132 179.823 177.584 0.179 0.000 1.175 13 A CA 1.324 53.439 52.037 0.130 0.000 0.628 13 A CB -0.861 18.239 19.000 0.167 0.000 0.814 13 A HN 0.832 nan 8.150 nan 0.000 0.444 14 W N 0.508 121.781 121.300 -0.044 0.000 2.436 14 W HA -0.090 4.570 4.660 -0.000 0.000 0.284 14 W C 2.100 178.595 176.519 -0.040 0.000 1.225 14 W CA 1.032 58.351 57.345 -0.044 0.000 1.271 14 W CB -0.186 29.215 29.460 -0.098 0.000 1.114 14 W HN 0.422 nan 8.180 nan 0.000 0.559 15 G N 0.942 109.769 108.800 0.046 0.000 2.446 15 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 15 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 15 G C 1.502 176.326 174.900 -0.127 0.000 1.168 15 G CA 0.719 45.788 45.100 -0.052 0.000 0.771 15 G HN 0.026 nan 8.290 nan 0.000 0.551 16 K N 0.271 120.621 120.400 -0.084 0.000 2.442 16 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 16 K C 2.303 178.791 176.600 -0.186 0.000 1.044 16 K CA 0.308 56.533 56.287 -0.103 0.000 0.948 16 K CB -0.008 32.470 32.500 -0.037 0.000 0.762 16 K HN 0.327 nan 8.250 nan 0.000 0.472 17 V N -0.116 119.636 119.914 -0.270 0.000 2.575 17 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 17 V C 1.801 177.560 176.094 -0.558 0.000 1.045 17 V CA 1.197 63.267 62.300 -0.383 0.000 1.065 17 V CB -0.499 31.010 31.823 -0.525 0.000 0.717 17 V HN 0.494 nan 8.190 nan 0.000 0.467 18 G N 1.024 109.502 108.800 -0.537 0.000 2.651 18 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.387 18 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.387 18 G C 1.489 176.164 174.900 -0.375 0.000 1.291 18 G CA 1.622 46.472 45.100 -0.417 0.000 0.958 18 G HN 1.000 nan 8.290 nan 0.000 0.549 19 A N -1.249 121.433 122.820 -0.229 0.000 1.969 19 A HA -0.293 4.027 4.320 -0.000 0.000 0.223 19 A C 2.007 179.526 177.584 -0.109 0.000 1.218 19 A CA 2.702 54.675 52.037 -0.106 0.000 0.667 19 A CB -1.076 17.932 19.000 0.013 0.000 0.826 19 A HN 0.901 nan 8.150 nan 0.000 0.472 20 H N -1.030 117.718 119.070 -0.538 0.000 2.555 20 H HA 0.281 4.836 4.556 -0.000 0.000 0.269 20 H C 2.337 177.150 175.328 -0.859 0.000 0.988 20 H CA -0.031 55.534 56.048 -0.806 0.000 1.178 20 H CB -0.089 28.864 29.762 -1.348 0.000 1.373 20 H HN 0.625 nan 8.280 nan 0.000 0.588 21 A N 1.577 124.083 122.820 -0.523 0.000 1.893 21 A HA -0.310 4.010 4.320 -0.000 0.000 0.222 21 A C 2.716 180.225 177.584 -0.125 0.000 1.309 21 A CA 2.192 54.015 52.037 -0.357 0.000 0.681 21 A CB -1.506 17.329 19.000 -0.275 0.000 0.842 21 A HN 0.542 nan 8.150 nan 0.000 0.468 22 G N -1.162 107.581 108.800 -0.095 0.000 2.440 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 22 G C 1.399 176.293 174.900 -0.009 0.000 1.154 22 G CA 1.126 46.214 45.100 -0.020 0.000 0.767 22 G HN 0.725 nan 8.290 nan 0.000 0.552 23 E N -0.239 119.910 120.200 -0.085 0.000 2.023 23 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 23 E C 2.219 178.904 176.600 0.142 0.000 1.003 23 E CA 1.277 57.660 56.400 -0.028 0.000 0.809 23 E CB -0.401 29.213 29.700 -0.144 0.000 0.755 23 E HN 0.698 nan 8.360 nan 0.000 0.449 24 Y N 0.221 120.508 120.300 -0.022 0.000 2.207 24 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 24 Y C 2.600 178.536 175.900 0.059 0.000 1.156 24 Y CA 0.129 58.237 58.100 0.014 0.000 1.182 24 Y CB -0.301 38.143 38.460 -0.027 0.000 0.979 24 Y HN 0.180 nan 8.280 nan 0.000 0.521 25 G N -0.572 108.363 108.800 0.224 0.000 2.559 25 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 25 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 25 G C 1.437 176.409 174.900 0.121 0.000 1.126 25 G CA 0.748 45.949 45.100 0.169 0.000 0.778 25 G HN 0.429 nan 8.290 nan 0.000 0.543 26 A N -0.417 122.475 122.820 0.120 0.000 2.343 26 A HA 0.382 4.702 4.320 -0.000 0.000 0.223 26 A C 1.752 179.395 177.584 0.097 0.000 1.214 26 A CA 0.782 52.882 52.037 0.105 0.000 0.900 26 A CB 0.127 19.184 19.000 0.094 0.000 0.942 26 A HN 0.353 nan 8.150 nan 0.000 0.507 27 E N 0.024 120.291 120.200 0.112 0.000 2.250 27 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 27 E C 1.881 178.501 176.600 0.033 0.000 0.986 27 E CA 0.709 57.166 56.400 0.095 0.000 0.849 27 E CB 0.017 29.800 29.700 0.138 0.000 0.797 27 E HN 0.523 nan 8.360 nan 0.000 0.482 28 A N 0.842 123.677 122.820 0.025 0.000 1.930 28 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 28 A C 2.073 179.597 177.584 -0.100 0.000 1.176 28 A CA 0.521 52.541 52.037 -0.027 0.000 0.632 28 A CB -0.417 18.586 19.000 0.004 0.000 0.819 28 A HN 0.228 nan 8.150 nan 0.000 0.445 29 L N -0.554 120.599 121.223 -0.116 0.000 2.017 29 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 29 L C 2.660 179.327 176.870 -0.339 0.000 1.073 29 L CA 1.982 56.626 54.840 -0.326 0.000 0.745 29 L CB -0.451 41.517 42.059 -0.152 0.000 0.894 29 L HN 0.580 nan 8.230 nan 0.000 0.432 30 E N 0.262 120.453 120.200 -0.016 0.000 2.077 30 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 30 E C 2.364 178.980 176.600 0.028 0.000 0.989 30 E CA 1.124 57.597 56.400 0.121 0.000 0.800 30 E CB 0.083 29.866 29.700 0.139 0.000 0.746 30 E HN 0.358 nan 8.360 nan 0.000 0.452 31 R N -0.021 120.452 120.500 -0.045 0.000 2.105 31 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 31 R C 2.518 178.738 176.300 -0.134 0.000 1.135 31 R CA 1.774 57.822 56.100 -0.086 0.000 0.967 31 R CB -0.296 29.945 30.300 -0.098 0.000 0.861 31 R HN 0.340 nan 8.270 nan 0.000 0.442 32 M N -0.039 119.465 119.600 -0.159 0.000 2.062 32 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 32 M C 1.474 177.740 176.300 -0.057 0.000 1.076 32 M CA 1.809 57.041 55.300 -0.113 0.000 1.122 32 M CB -0.120 32.322 32.600 -0.263 0.000 1.312 32 M HN -0.004 nan 8.290 nan 0.000 0.412 33 F N 0.590 120.546 119.950 0.010 0.000 2.147 33 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 33 F C 2.062 177.857 175.800 -0.009 0.000 1.084 33 F CA 1.195 59.202 58.000 0.011 0.000 1.268 33 F CB -1.242 37.746 39.000 -0.019 0.000 1.009 33 F HN 0.188 nan 8.300 nan 0.000 0.486 34 L N -0.734 120.561 121.223 0.121 0.000 2.034 34 L HA -0.119 4.221 4.340 -0.000 0.000 0.203 34 L C 2.473 179.287 176.870 -0.093 0.000 1.074 34 L CA 1.713 56.565 54.840 0.020 0.000 0.748 34 L CB -1.143 40.910 42.059 -0.009 0.000 0.905 34 L HN -0.054 nan 8.230 nan 0.000 0.439 35 S N -1.305 114.232 115.700 -0.272 0.000 2.406 35 S HA 0.019 4.488 4.470 -0.000 0.000 0.228 35 S C 0.500 174.690 174.600 -0.684 0.000 1.020 35 S CA 0.715 58.572 58.200 -0.573 0.000 0.965 35 S CB -0.239 62.414 63.200 -0.912 0.000 0.798 35 S HN 0.243 nan 8.310 nan 0.000 0.488 36 F N 0.781 120.771 119.950 0.067 0.000 2.449 36 F HA 0.366 4.893 4.527 -0.000 0.000 0.329 36 F C -2.183 173.686 175.800 0.116 0.000 1.245 36 F CA -2.304 55.741 58.000 0.075 0.000 1.193 36 F CB 1.151 40.184 39.000 0.056 0.000 1.425 36 F HN -0.040 nan 8.300 nan 0.000 0.544 37 P HA -0.239 nan 4.420 nan 0.000 0.218 37 P C 1.928 179.354 177.300 0.210 0.000 1.150 37 P CA 1.636 64.846 63.100 0.183 0.000 0.841 37 P CB 0.175 31.946 31.700 0.119 0.000 0.784 38 T N -1.580 113.104 114.554 0.217 0.000 2.977 38 T HA -0.096 4.253 4.350 -0.000 0.000 0.271 38 T C 1.405 176.263 174.700 0.262 0.000 1.105 38 T CA 1.789 64.007 62.100 0.196 0.000 1.116 38 T CB -0.916 68.050 68.868 0.164 0.000 0.878 38 T HN 0.279 nan 8.240 nan 0.000 0.509 39 T N -1.418 113.337 114.554 0.335 0.000 3.148 39 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 39 T C 1.558 176.629 174.700 0.619 0.000 1.134 39 T CA 0.214 62.574 62.100 0.435 0.000 1.051 39 T CB -0.165 68.887 68.868 0.307 0.000 0.959 39 T HN 0.403 nan 8.240 nan 0.000 0.525 40 K N 0.738 121.410 120.400 0.455 0.000 2.305 40 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 40 K C 2.122 178.869 176.600 0.245 0.000 1.047 40 K CA 0.709 57.181 56.287 0.309 0.000 0.976 40 K CB -0.226 32.324 32.500 0.083 0.000 0.765 40 K HN 0.225 nan 8.250 nan 0.000 0.474 41 T N 0.103 114.758 114.554 0.168 0.000 3.438 41 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 41 T C 0.321 174.872 174.700 -0.248 0.000 1.199 41 T CA 0.960 63.029 62.100 -0.051 0.000 1.019 41 T CB -0.189 68.596 68.868 -0.138 0.000 0.942 41 T HN 0.242 nan 8.240 nan 0.000 0.562 42 Y N -1.192 119.122 120.300 0.024 0.000 2.452 42 Y HA 0.387 4.937 4.550 -0.000 0.000 0.262 42 Y C 0.138 175.651 175.900 -0.645 0.000 1.089 42 Y CA -0.618 57.322 58.100 -0.267 0.000 1.262 42 Y CB 0.829 39.108 38.460 -0.301 0.000 1.236 42 Y HN 0.210 nan 8.280 nan 0.000 0.512 43 F N 0.424 120.311 119.950 -0.105 0.000 2.471 43 F HA 0.412 4.939 4.527 -0.000 0.000 0.318 43 F C -2.251 173.418 175.800 -0.217 0.000 1.308 43 F CA -2.603 55.141 58.000 -0.427 0.000 1.162 43 F CB 0.637 39.155 39.000 -0.804 0.000 1.383 43 F HN -0.093 nan 8.300 nan 0.000 0.552 44 P HA -0.119 nan 4.420 nan 0.000 0.215 44 P C 1.606 179.002 177.300 0.159 0.000 1.160 44 P CA 1.262 64.425 63.100 0.104 0.000 0.869 44 P CB -0.057 31.707 31.700 0.107 0.000 0.782 45 H N -1.594 117.567 119.070 0.153 0.000 2.568 45 H HA 0.087 4.643 4.556 -0.000 0.000 0.275 45 H C 0.024 175.537 175.328 0.308 0.000 1.028 45 H CA 0.127 56.287 56.048 0.186 0.000 1.173 45 H CB -1.433 28.431 29.762 0.170 0.000 1.335 45 H HN 0.176 nan 8.280 nan 0.000 0.614 46 F N 0.958 120.711 119.950 -0.329 0.000 2.483 46 F HA 0.246 4.773 4.527 -0.000 0.000 0.329 46 F C 0.284 175.992 175.800 -0.153 0.000 1.064 46 F CA -1.351 56.494 58.000 -0.258 0.000 0.986 46 F CB 1.644 40.503 39.000 -0.235 0.000 1.218 46 F HN -0.008 nan 8.300 nan 0.000 0.484 47 D N 2.115 122.511 120.400 -0.006 0.000 2.280 47 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 47 D C -0.396 175.882 176.300 -0.037 0.000 1.082 47 D CA -0.220 53.761 54.000 -0.033 0.000 0.834 47 D CB 1.431 42.194 40.800 -0.061 0.000 1.100 47 D HN 0.235 nan 8.370 nan 0.000 0.486 48 L N 2.787 123.966 121.223 -0.073 0.000 2.965 48 L HA 0.216 4.556 4.340 -0.000 0.000 0.254 48 L C 0.566 177.419 176.870 -0.029 0.000 1.220 48 L CA -0.147 54.621 54.840 -0.119 0.000 1.023 48 L CB -0.533 41.330 42.059 -0.327 0.000 1.355 48 L HN 0.359 nan 8.230 nan 0.000 0.545 49 S N -2.948 112.746 115.700 -0.010 0.000 2.614 49 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 49 S C 1.407 176.036 174.600 0.050 0.000 1.303 49 S CA -0.135 58.082 58.200 0.027 0.000 1.000 49 S CB 0.613 63.823 63.200 0.016 0.000 0.935 49 S HN 0.439 nan 8.310 nan 0.000 0.551 50 H N 1.628 120.706 119.070 0.015 0.000 2.466 50 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 50 H C 1.689 177.030 175.328 0.022 0.000 1.113 50 H CA 2.108 58.169 56.048 0.022 0.000 1.273 50 H CB -0.705 29.066 29.762 0.015 0.000 1.371 50 H HN 0.740 nan 8.280 nan 0.000 0.528 51 G N -1.064 107.570 108.800 -0.276 0.000 3.020 51 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.217 51 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.217 51 G C 0.159 174.961 174.900 -0.163 0.000 1.144 51 G CA 0.265 45.179 45.100 -0.309 0.000 0.760 51 G HN 0.460 nan 8.290 nan 0.000 0.548 52 S N 0.829 116.466 115.700 -0.104 0.000 3.545 52 S HA 0.099 4.569 4.470 -0.000 0.000 0.421 52 S C 1.726 176.280 174.600 -0.077 0.000 1.160 52 S CA 0.429 58.582 58.200 -0.079 0.000 1.002 52 S CB 0.290 63.457 63.200 -0.055 0.000 0.703 52 S HN 0.617 nan 8.310 nan 0.000 0.505 53 A N 4.687 127.459 122.820 -0.081 0.000 2.235 53 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 53 A C 1.937 179.475 177.584 -0.077 0.000 1.172 53 A CA 0.748 52.745 52.037 -0.067 0.000 0.786 53 A CB -0.137 18.827 19.000 -0.061 0.000 0.804 53 A HN 0.936 nan 8.150 nan 0.000 0.479 54 Q N -1.033 118.689 119.800 -0.130 0.000 2.204 54 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 54 Q C 1.832 177.778 176.000 -0.090 0.000 0.946 54 Q CA 1.105 56.758 55.803 -0.251 0.000 0.859 54 Q CB -0.041 28.379 28.738 -0.530 0.000 0.946 54 Q HN 0.462 nan 8.270 nan 0.000 0.474 55 V N 0.937 120.865 119.914 0.023 0.000 2.488 55 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 55 V C 1.773 177.960 176.094 0.154 0.000 1.046 55 V CA 1.528 63.935 62.300 0.178 0.000 1.053 55 V CB -0.180 31.738 31.823 0.159 0.000 0.679 55 V HN 0.154 nan 8.190 nan 0.000 0.458 56 K N 0.987 121.428 120.400 0.068 0.000 2.057 56 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 56 K C 2.132 178.775 176.600 0.072 0.000 1.049 56 K CA 1.441 57.759 56.287 0.051 0.000 0.931 56 K CB -1.135 31.366 32.500 0.002 0.000 0.714 56 K HN 0.464 nan 8.250 nan 0.000 0.440 57 G N -0.687 108.155 108.800 0.070 0.000 2.408 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 57 G C 1.467 176.467 174.900 0.166 0.000 1.150 57 G CA 1.026 46.177 45.100 0.085 0.000 0.776 57 G HN 0.368 nan 8.290 nan 0.000 0.542 58 H N 0.615 119.764 119.070 0.132 0.000 2.395 58 H HA 0.059 4.615 4.556 -0.000 0.000 0.299 58 H C 2.715 178.143 175.328 0.167 0.000 1.070 58 H CA 1.491 57.669 56.048 0.217 0.000 1.356 58 H CB -0.481 29.510 29.762 0.381 0.000 1.401 58 H HN 0.222 nan 8.280 nan 0.000 0.524 59 G N 0.348 109.248 108.800 0.168 0.000 2.499 59 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 59 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 59 G C 1.502 176.438 174.900 0.060 0.000 1.109 59 G CA 0.843 45.999 45.100 0.094 0.000 0.749 59 G HN 0.403 nan 8.290 nan 0.000 0.568 60 K N 0.188 120.620 120.400 0.053 0.000 2.167 60 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 60 K C 2.469 179.090 176.600 0.035 0.000 1.052 60 K CA 0.752 57.066 56.287 0.045 0.000 0.956 60 K CB -0.031 32.493 32.500 0.040 0.000 0.735 60 K HN 0.218 nan 8.250 nan 0.000 0.451 61 K N 0.739 121.134 120.400 -0.007 0.000 2.002 61 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 61 K C 2.131 178.714 176.600 -0.027 0.000 1.048 61 K CA 1.334 57.603 56.287 -0.030 0.000 0.930 61 K CB -0.275 32.156 32.500 -0.114 0.000 0.714 61 K HN -0.103 nan 8.250 nan 0.000 0.438 62 V N 1.726 121.589 119.914 -0.085 0.000 2.255 62 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 62 V C 2.438 178.578 176.094 0.077 0.000 1.051 62 V CA 2.135 64.427 62.300 -0.012 0.000 1.018 62 V CB -0.864 30.948 31.823 -0.017 0.000 0.641 62 V HN 0.405 nan 8.190 nan 0.000 0.445 63 A N -0.364 122.532 122.820 0.127 0.000 1.917 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 63 A C 1.985 179.734 177.584 0.274 0.000 1.182 63 A CA 2.210 54.403 52.037 0.260 0.000 0.633 63 A CB -0.582 18.551 19.000 0.221 0.000 0.819 63 A HN 0.572 nan 8.150 nan 0.000 0.448 64 D N -0.771 119.725 120.400 0.161 0.000 2.347 64 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 64 D C 1.941 178.298 176.300 0.094 0.000 0.985 64 D CA 0.941 55.023 54.000 0.138 0.000 0.879 64 D CB 0.067 40.921 40.800 0.090 0.000 0.919 64 D HN 0.451 nan 8.370 nan 0.000 0.526 65 A N 0.246 123.110 122.820 0.073 0.000 2.021 65 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 65 A C 2.225 179.821 177.584 0.020 0.000 1.163 65 A CA 0.363 52.426 52.037 0.044 0.000 0.676 65 A CB -0.255 18.770 19.000 0.042 0.000 0.818 65 A HN 0.143 nan 8.150 nan 0.000 0.453 66 L N -0.815 120.418 121.223 0.017 0.000 2.095 66 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 66 L C 2.587 179.355 176.870 -0.170 0.000 1.080 66 L CA 1.593 56.387 54.840 -0.077 0.000 0.759 66 L CB -0.677 41.286 42.059 -0.160 0.000 0.914 66 L HN 0.300 nan 8.230 nan 0.000 0.439 67 T N -0.668 113.875 114.554 -0.018 0.000 2.929 67 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 67 T C 1.725 176.424 174.700 -0.001 0.000 1.085 67 T CA 1.046 63.201 62.100 0.092 0.000 1.125 67 T CB -0.300 68.838 68.868 0.450 0.000 0.874 67 T HN 0.256 nan 8.240 nan 0.000 0.494 68 N N 1.030 119.728 118.700 -0.003 0.000 2.331 68 N HA 0.038 4.778 4.740 -0.000 0.000 0.180 68 N C 1.872 177.368 175.510 -0.024 0.000 1.019 68 N CA 1.048 54.075 53.050 -0.037 0.000 0.881 68 N CB -0.085 38.404 38.487 0.002 0.000 0.972 68 N HN 0.446 nan 8.380 nan 0.000 0.435 69 A N 0.243 123.073 122.820 0.016 0.000 1.861 69 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 69 A C 2.388 180.040 177.584 0.113 0.000 1.199 69 A CA 0.783 52.886 52.037 0.109 0.000 0.613 69 A CB -0.724 18.378 19.000 0.170 0.000 0.846 69 A HN 0.089 nan 8.150 nan 0.000 0.446 70 V N 0.074 119.951 119.914 -0.062 0.000 2.453 70 V HA -0.137 3.983 4.120 -0.000 0.000 0.252 70 V C 1.673 177.709 176.094 -0.097 0.000 1.068 70 V CA 1.495 63.636 62.300 -0.266 0.000 1.070 70 V CB -1.078 30.436 31.823 -0.516 0.000 0.664 70 V HN 0.566 nan 8.190 nan 0.000 0.461 71 A N -1.053 121.724 122.820 -0.070 0.000 2.690 71 A HA 0.584 4.903 4.320 -0.000 0.000 0.342 71 A C 0.321 177.864 177.584 -0.069 0.000 1.410 71 A CA -0.067 51.927 52.037 -0.071 0.000 0.958 71 A CB -0.501 18.419 19.000 -0.133 0.000 1.153 71 A HN 0.738 nan 8.150 nan 0.000 0.497 72 H N 0.304 119.380 119.070 0.011 0.000 3.145 72 H HA -0.147 4.409 4.556 -0.000 0.000 0.196 72 H C 0.983 176.326 175.328 0.024 0.000 1.060 72 H CA 0.250 56.307 56.048 0.015 0.000 1.131 72 H CB -1.050 28.721 29.762 0.015 0.000 1.181 72 H HN 0.521 nan 8.280 nan 0.000 0.296 73 V N 0.919 120.919 119.914 0.143 0.000 2.278 73 V HA -0.275 3.844 4.120 -0.000 0.000 0.251 73 V C 1.635 177.780 176.094 0.086 0.000 1.062 73 V CA 2.864 65.239 62.300 0.125 0.000 1.038 73 V CB -0.121 31.752 31.823 0.083 0.000 0.646 73 V HN 0.381 nan 8.190 nan 0.000 0.447 74 D N -0.203 120.232 120.400 0.058 0.000 2.384 74 D HA -0.024 4.616 4.640 -0.000 0.000 0.222 74 D C 0.522 176.827 176.300 0.008 0.000 0.976 74 D CA 1.315 55.331 54.000 0.027 0.000 0.915 74 D CB -0.160 40.648 40.800 0.015 0.000 0.896 74 D HN 0.647 nan 8.370 nan 0.000 0.523 75 D N -0.832 119.576 120.400 0.014 0.000 2.472 75 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 75 D C 0.531 176.836 176.300 0.008 0.000 1.271 75 D CA -0.166 53.824 54.000 -0.017 0.000 0.888 75 D CB 0.181 40.935 40.800 -0.077 0.000 1.337 75 D HN -0.168 nan 8.370 nan 0.000 0.526 76 M N 1.446 121.049 119.600 0.006 0.000 2.429 76 M HA 0.152 4.632 4.480 -0.000 0.000 0.265 76 M C -0.898 175.384 176.300 -0.029 0.000 1.120 76 M CA 0.376 55.676 55.300 0.000 0.000 1.173 76 M CB -0.415 32.168 32.600 -0.027 0.000 1.343 76 M HN 0.172 nan 8.290 nan 0.000 0.464 77 P HA -0.157 nan 4.420 nan 0.000 0.227 77 P C 0.264 177.538 177.300 -0.044 0.000 1.145 77 P CA 1.608 64.676 63.100 -0.054 0.000 0.769 77 P CB -0.187 31.482 31.700 -0.053 0.000 0.769 78 N N -0.212 118.468 118.700 -0.033 0.000 2.564 78 N HA 0.090 4.830 4.740 -0.000 0.000 0.202 78 N C 1.801 177.305 175.510 -0.009 0.000 1.052 78 N CA 0.852 53.885 53.050 -0.029 0.000 0.872 78 N CB -0.638 37.825 38.487 -0.040 0.000 1.303 78 N HN -0.140 nan 8.380 nan 0.000 0.440 79 A N 0.795 123.622 122.820 0.013 0.000 1.877 79 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 79 A C 1.924 179.531 177.584 0.039 0.000 1.186 79 A CA 1.007 53.083 52.037 0.065 0.000 0.620 79 A CB -0.784 18.311 19.000 0.159 0.000 0.822 79 A HN 0.340 nan 8.150 nan 0.000 0.443 80 L N 0.865 122.094 121.223 0.009 0.000 2.558 80 L HA -0.059 4.281 4.340 -0.000 0.000 0.225 80 L C 2.643 179.497 176.870 -0.027 0.000 1.128 80 L CA 0.748 55.581 54.840 -0.012 0.000 0.868 80 L CB -0.432 41.598 42.059 -0.048 0.000 1.006 80 L HN 0.617 nan 8.230 nan 0.000 0.454 81 S N 1.076 116.759 115.700 -0.029 0.000 2.399 81 S HA -0.366 4.103 4.470 -0.000 0.000 0.235 81 S C 2.098 176.672 174.600 -0.043 0.000 1.063 81 S CA 1.550 59.725 58.200 -0.043 0.000 1.070 81 S CB -0.459 62.723 63.200 -0.030 0.000 0.904 81 S HN 0.441 nan 8.310 nan 0.000 0.456 82 A N 1.829 124.640 122.820 -0.016 0.000 1.854 82 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 82 A C 2.321 179.909 177.584 0.008 0.000 1.192 82 A CA 1.237 53.271 52.037 -0.005 0.000 0.611 82 A CB -0.864 18.145 19.000 0.016 0.000 0.832 82 A HN 0.537 nan 8.150 nan 0.000 0.442 83 L N 0.646 121.892 121.223 0.039 0.000 2.642 83 L HA -0.124 4.216 4.340 -0.000 0.000 0.236 83 L C 2.306 179.245 176.870 0.116 0.000 1.169 83 L CA 0.717 55.629 54.840 0.121 0.000 0.851 83 L CB -0.254 41.888 42.059 0.139 0.000 0.968 83 L HN 0.361 nan 8.230 nan 0.000 0.453 84 S N -0.931 114.757 115.700 -0.019 0.000 2.377 84 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 84 S C 1.503 175.995 174.600 -0.179 0.000 1.030 84 S CA 0.686 58.819 58.200 -0.111 0.000 0.970 84 S CB -0.038 63.069 63.200 -0.154 0.000 0.830 84 S HN 0.458 nan 8.310 nan 0.000 0.473 85 D N 1.476 121.760 120.400 -0.194 0.000 2.117 85 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 85 D C 1.973 178.207 176.300 -0.110 0.000 0.982 85 D CA 0.590 54.406 54.000 -0.307 0.000 0.828 85 D CB -0.180 40.507 40.800 -0.188 0.000 0.967 85 D HN 0.183 nan 8.370 nan 0.000 0.464 86 L N 0.765 121.970 121.223 -0.029 0.000 2.046 86 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 86 L C 1.953 178.788 176.870 -0.059 0.000 1.077 86 L CA 1.901 56.725 54.840 -0.027 0.000 0.747 86 L CB -0.566 41.469 42.059 -0.040 0.000 0.896 86 L HN 0.076 nan 8.230 nan 0.000 0.432 87 H N -0.750 118.333 119.070 0.023 0.000 2.403 87 H HA 0.064 4.620 4.556 -0.000 0.000 0.298 87 H C 2.120 177.469 175.328 0.036 0.000 1.059 87 H CA 1.414 57.508 56.048 0.077 0.000 1.363 87 H CB 0.170 30.046 29.762 0.189 0.000 1.410 87 H HN 0.470 nan 8.280 nan 0.000 0.528 88 A N -0.217 122.597 122.820 -0.011 0.000 1.862 88 A HA -0.046 4.273 4.320 -0.000 0.000 0.211 88 A C 1.740 179.392 177.584 0.113 0.000 1.220 88 A CA 0.937 52.831 52.037 -0.238 0.000 0.616 88 A CB -0.527 18.120 19.000 -0.588 0.000 0.878 88 A HN 0.454 nan 8.150 nan 0.000 0.453 89 H N -0.897 118.164 119.070 -0.015 0.000 2.268 89 H HA -0.018 4.538 4.556 -0.000 0.000 0.304 89 H C 2.187 177.545 175.328 0.050 0.000 1.064 89 H CA 1.309 57.379 56.048 0.036 0.000 1.316 89 H CB 0.096 29.867 29.762 0.015 0.000 1.386 89 H HN 0.296 nan 8.280 nan 0.000 0.496 90 K N 0.946 121.449 120.400 0.172 0.000 2.007 90 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 90 K C 2.189 178.832 176.600 0.072 0.000 1.047 90 K CA 0.801 57.141 56.287 0.089 0.000 0.937 90 K CB 0.017 32.545 32.500 0.047 0.000 0.718 90 K HN 0.175 nan 8.250 nan 0.000 0.438 91 L N 0.279 121.542 121.223 0.067 0.000 2.131 91 L HA 0.004 4.343 4.340 -0.000 0.000 0.206 91 L C 0.394 177.375 176.870 0.185 0.000 1.087 91 L CA 0.307 55.196 54.840 0.082 0.000 0.767 91 L CB -0.038 42.025 42.059 0.008 0.000 0.917 91 L HN 0.196 nan 8.230 nan 0.000 0.441 92 R N -0.072 120.573 120.500 0.241 0.000 3.332 92 R HA -0.112 4.228 4.340 -0.000 0.000 0.263 92 R C -0.868 175.673 176.300 0.403 0.000 1.053 92 R CA 0.150 56.452 56.100 0.337 0.000 0.705 92 R CB -2.724 27.711 30.300 0.226 0.000 1.166 92 R HN 0.099 nan 8.270 nan 0.000 0.427 93 V N 1.456 121.606 119.914 0.393 0.000 2.455 93 V HA 0.056 4.176 4.120 -0.000 0.000 0.273 93 V C 1.244 177.554 176.094 0.360 0.000 1.045 93 V CA -0.508 61.958 62.300 0.275 0.000 0.976 93 V CB 1.341 33.157 31.823 -0.011 0.000 0.993 93 V HN 0.156 nan 8.190 nan 0.000 0.475 94 D N 6.987 127.570 120.400 0.304 0.000 2.533 94 D HA 0.011 4.651 4.640 -0.000 0.000 0.236 94 D C -1.482 174.975 176.300 0.262 0.000 1.137 94 D CA -1.131 53.013 54.000 0.241 0.000 0.867 94 D CB 1.819 42.733 40.800 0.189 0.000 1.170 94 D HN 0.269 nan 8.370 nan 0.000 0.474 95 P HA -0.144 nan 4.420 nan 0.000 0.221 95 P C 1.465 178.903 177.300 0.231 0.000 1.145 95 P CA 0.308 63.611 63.100 0.337 0.000 0.795 95 P CB 0.290 32.118 31.700 0.214 0.000 0.775 96 V N -0.065 119.919 119.914 0.117 0.000 2.515 96 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 96 V C 1.623 177.712 176.094 -0.007 0.000 1.058 96 V CA 2.044 64.367 62.300 0.038 0.000 1.064 96 V CB -1.145 30.678 31.823 -0.000 0.000 0.675 96 V HN 0.138 nan 8.190 nan 0.000 0.461 97 N N -0.758 117.925 118.700 -0.028 0.000 2.364 97 N HA -0.115 4.624 4.740 -0.000 0.000 0.183 97 N C 1.438 176.827 175.510 -0.203 0.000 1.022 97 N CA 1.210 54.170 53.050 -0.150 0.000 0.883 97 N CB -0.195 38.152 38.487 -0.235 0.000 0.965 97 N HN 0.510 nan 8.380 nan 0.000 0.438 98 F N 1.110 121.023 119.950 -0.061 0.000 2.558 98 F HA 0.064 4.590 4.527 -0.000 0.000 0.298 98 F C 2.074 177.835 175.800 -0.065 0.000 1.119 98 F CA 0.718 58.675 58.000 -0.070 0.000 1.451 98 F CB 0.180 39.136 39.000 -0.074 0.000 1.091 98 F HN -0.104 nan 8.300 nan 0.000 0.563 99 K N -0.088 120.357 120.400 0.075 0.000 2.128 99 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 99 K C 1.953 178.533 176.600 -0.032 0.000 1.050 99 K CA 0.605 56.902 56.287 0.017 0.000 0.966 99 K CB -0.123 32.362 32.500 -0.024 0.000 0.759 99 K HN 0.174 nan 8.250 nan 0.000 0.454 100 L N 0.900 122.035 121.223 -0.147 0.000 2.079 100 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 100 L C 2.268 179.159 176.870 0.035 0.000 1.081 100 L CA 0.639 55.324 54.840 -0.260 0.000 0.752 100 L CB -0.441 41.317 42.059 -0.501 0.000 0.896 100 L HN 0.178 nan 8.230 nan 0.000 0.433 101 L N -0.418 120.801 121.223 -0.006 0.000 1.950 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 101 L C 2.643 179.553 176.870 0.067 0.000 1.079 101 L CA 1.914 56.758 54.840 0.007 0.000 0.754 101 L CB -0.747 41.275 42.059 -0.062 0.000 0.889 101 L HN 0.062 nan 8.230 nan 0.000 0.433 102 S N -0.919 114.824 115.700 0.072 0.000 2.432 102 S HA -0.361 4.109 4.470 -0.000 0.000 0.243 102 S C 1.930 176.615 174.600 0.142 0.000 1.069 102 S CA 1.744 60.001 58.200 0.095 0.000 1.047 102 S CB -0.970 62.282 63.200 0.087 0.000 0.854 102 S HN 0.691 nan 8.310 nan 0.000 0.474 103 H N -0.209 118.902 119.070 0.068 0.000 2.307 103 H HA -0.070 4.485 4.556 -0.000 0.000 0.303 103 H C 2.104 177.484 175.328 0.086 0.000 1.073 103 H CA 1.698 57.803 56.048 0.095 0.000 1.338 103 H CB -0.305 29.532 29.762 0.125 0.000 1.389 103 H HN 0.454 nan 8.280 nan 0.000 0.503 104 C N 0.934 120.218 119.300 -0.026 0.000 2.419 104 C HA -0.104 4.355 4.460 -0.000 0.000 0.281 104 C C 2.800 177.725 174.990 -0.109 0.000 1.336 104 C CA 0.268 59.211 59.018 -0.126 0.000 1.770 104 C CB -1.098 26.635 27.740 -0.011 0.000 1.929 104 C HN 0.489 nan 8.230 nan 0.000 0.509 105 L N -0.065 121.141 121.223 -0.029 0.000 2.291 105 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 105 L C 2.058 178.925 176.870 -0.006 0.000 1.120 105 L CA 1.551 56.400 54.840 0.016 0.000 0.799 105 L CB -0.468 41.637 42.059 0.076 0.000 0.925 105 L HN 0.324 nan 8.230 nan 0.000 0.446 106 L N -2.561 118.635 121.223 -0.046 0.000 2.463 106 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 106 L C 1.895 178.597 176.870 -0.280 0.000 1.088 106 L CA 0.023 54.824 54.840 -0.066 0.000 0.849 106 L CB 0.065 42.159 42.059 0.058 0.000 1.012 106 L HN -0.049 nan 8.230 nan 0.000 0.468 107 V N -0.853 118.879 119.914 -0.304 0.000 3.306 107 V HA -0.109 4.011 4.120 -0.000 0.000 0.264 107 V C 2.229 178.125 176.094 -0.329 0.000 1.149 107 V CA 1.412 63.504 62.300 -0.348 0.000 1.143 107 V CB 0.112 31.706 31.823 -0.381 0.000 0.767 107 V HN 0.392 nan 8.190 nan 0.000 0.476 108 T N 0.095 114.483 114.554 -0.277 0.000 2.866 108 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 108 T C 1.831 176.329 174.700 -0.337 0.000 1.033 108 T CA 0.742 62.688 62.100 -0.256 0.000 1.145 108 T CB -0.115 68.675 68.868 -0.131 0.000 0.866 108 T HN 0.159 nan 8.240 nan 0.000 0.434 109 L N 1.723 122.761 121.223 -0.310 0.000 2.043 109 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 109 L C 2.727 179.289 176.870 -0.514 0.000 1.075 109 L CA 1.646 56.295 54.840 -0.319 0.000 0.752 109 L CB -1.175 40.803 42.059 -0.134 0.000 0.891 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N -1.082 121.203 122.820 -0.892 0.000 2.015 110 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 110 A C 2.153 179.439 177.584 -0.496 0.000 1.163 110 A CA 1.280 52.699 52.037 -1.030 0.000 0.646 110 A CB -0.643 17.577 19.000 -1.300 0.000 0.806 110 A HN 0.344 nan 8.150 nan 0.000 0.448 111 A N -2.209 120.329 122.820 -0.470 0.000 2.327 111 A HA 0.272 4.592 4.320 -0.000 0.000 0.228 111 A C 1.253 178.501 177.584 -0.559 0.000 1.275 111 A CA 0.411 52.179 52.037 -0.448 0.000 0.875 111 A CB -0.371 18.343 19.000 -0.476 0.000 0.925 111 A HN 0.565 nan 8.150 nan 0.000 0.493 112 H N -1.676 117.233 119.070 -0.267 0.000 3.734 112 H HA 0.286 4.842 4.556 -0.000 0.000 0.253 112 H C -0.382 174.877 175.328 -0.114 0.000 1.072 112 H CA 0.310 56.235 56.048 -0.204 0.000 1.147 112 H CB 0.619 30.123 29.762 -0.431 0.000 1.495 112 H HN 0.340 nan 8.280 nan 0.000 0.588 113 L N 3.433 124.644 121.223 -0.021 0.000 2.594 113 L HA 0.268 4.607 4.340 -0.000 0.000 0.245 113 L C -1.925 174.966 176.870 0.035 0.000 1.460 113 L CA -1.060 53.793 54.840 0.022 0.000 0.865 113 L CB 1.878 43.964 42.059 0.046 0.000 1.131 113 L HN -0.105 nan 8.230 nan 0.000 0.506 114 P HA -0.068 nan 4.420 nan 0.000 0.239 114 P C 1.024 178.371 177.300 0.078 0.000 1.184 114 P CA 0.702 63.829 63.100 0.044 0.000 0.760 114 P CB 0.697 32.403 31.700 0.009 0.000 0.884 115 A N 1.728 124.592 122.820 0.074 0.000 1.881 115 A HA -0.012 4.308 4.320 -0.000 0.000 0.210 115 A C 1.871 179.506 177.584 0.084 0.000 1.239 115 A CA 0.614 52.691 52.037 0.066 0.000 0.629 115 A CB -0.529 18.498 19.000 0.045 0.000 0.906 115 A HN 0.157 nan 8.150 nan 0.000 0.460 116 E N -0.450 119.809 120.200 0.099 0.000 2.437 116 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 116 E C -0.200 176.500 176.600 0.166 0.000 1.054 116 E CA -0.298 56.164 56.400 0.104 0.000 0.874 116 E CB -0.384 29.366 29.700 0.083 0.000 1.011 116 E HN 0.400 nan 8.360 nan 0.000 0.474 117 F N 3.796 123.761 119.950 0.024 0.000 2.752 117 F HA 0.121 4.648 4.527 -0.000 0.000 0.332 117 F C 0.226 176.062 175.800 0.059 0.000 1.188 117 F CA -0.711 57.307 58.000 0.031 0.000 1.296 117 F CB -0.417 38.582 39.000 -0.003 0.000 1.526 117 F HN -0.189 nan 8.300 nan 0.000 0.576 118 T N -0.121 114.401 114.554 -0.054 0.000 2.898 118 T HA 0.165 4.515 4.350 -0.000 0.000 0.301 118 T C -1.492 173.105 174.700 -0.172 0.000 1.049 118 T CA -1.489 60.568 62.100 -0.072 0.000 1.095 118 T CB 1.168 70.018 68.868 -0.031 0.000 0.976 118 T HN 0.083 nan 8.240 nan 0.000 0.539 119 P HA -0.168 nan 4.420 nan 0.000 0.218 119 P C 1.467 178.675 177.300 -0.153 0.000 1.147 119 P CA 1.643 64.661 63.100 -0.137 0.000 0.827 119 P CB -0.190 31.458 31.700 -0.086 0.000 0.778 120 A N -1.065 121.691 122.820 -0.106 0.000 1.855 120 A HA -0.104 4.215 4.320 -0.000 0.000 0.213 120 A C 2.240 179.782 177.584 -0.071 0.000 1.195 120 A CA 1.567 53.557 52.037 -0.078 0.000 0.610 120 A CB -1.448 17.523 19.000 -0.048 0.000 0.837 120 A HN 0.012 nan 8.150 nan 0.000 0.444 121 V N 0.114 119.981 119.914 -0.078 0.000 2.490 121 V HA -0.300 3.819 4.120 -0.000 0.000 0.250 121 V C 2.406 178.459 176.094 -0.068 0.000 1.061 121 V CA 2.289 64.560 62.300 -0.049 0.000 1.064 121 V CB -1.326 30.484 31.823 -0.021 0.000 0.670 121 V HN 0.844 nan 8.190 nan 0.000 0.461 122 H N 0.581 119.402 119.070 -0.416 0.000 2.319 122 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 122 H C 2.261 177.490 175.328 -0.165 0.000 1.092 122 H CA 1.546 57.275 56.048 -0.533 0.000 1.302 122 H CB 0.071 29.342 29.762 -0.818 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.077 122.870 122.820 -0.045 0.000 1.898 123 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 123 A C 2.583 180.191 177.584 0.040 0.000 1.181 123 A CA 1.625 53.636 52.037 -0.044 0.000 0.620 123 A CB -0.706 18.236 19.000 -0.096 0.000 0.819 123 A HN 0.502 nan 8.150 nan 0.000 0.442 124 S N -0.355 115.367 115.700 0.037 0.000 2.368 124 S HA -0.111 4.358 4.470 -0.000 0.000 0.225 124 S C 1.774 176.451 174.600 0.128 0.000 1.030 124 S CA 1.399 59.636 58.200 0.063 0.000 0.999 124 S CB -0.332 62.889 63.200 0.035 0.000 0.844 124 S HN 0.359 nan 8.310 nan 0.000 0.459 125 L N 2.211 123.527 121.223 0.155 0.000 2.027 125 L HA -0.054 4.285 4.340 -0.000 0.000 0.206 125 L C 2.262 179.281 176.870 0.249 0.000 1.074 125 L CA 1.655 56.635 54.840 0.233 0.000 0.745 125 L CB -0.937 41.276 42.059 0.257 0.000 0.898 125 L HN 0.329 nan 8.230 nan 0.000 0.433 126 D N -0.434 120.098 120.400 0.221 0.000 2.178 126 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 126 D C 1.865 178.233 176.300 0.113 0.000 0.980 126 D CA 1.049 55.158 54.000 0.182 0.000 0.842 126 D CB 0.338 41.257 40.800 0.199 0.000 0.948 126 D HN 0.350 nan 8.370 nan 0.000 0.472 127 K N -0.582 119.884 120.400 0.110 0.000 2.116 127 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 127 K C 2.086 178.730 176.600 0.073 0.000 1.052 127 K CA 0.487 56.817 56.287 0.072 0.000 0.952 127 K CB -0.234 32.306 32.500 0.068 0.000 0.729 127 K HN 0.125 nan 8.250 nan 0.000 0.446 128 F N 1.935 121.882 119.950 -0.004 0.000 2.146 128 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 128 F C 1.626 177.401 175.800 -0.042 0.000 1.096 128 F CA 1.286 59.267 58.000 -0.031 0.000 1.275 128 F CB -0.150 38.825 39.000 -0.042 0.000 1.008 128 F HN -0.136 nan 8.300 nan 0.000 0.480 129 L N -0.276 120.819 121.223 -0.213 0.000 2.291 129 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 129 L C 2.652 179.398 176.870 -0.208 0.000 1.120 129 L CA 0.760 55.433 54.840 -0.278 0.000 0.799 129 L CB -1.065 40.972 42.059 -0.035 0.000 0.925 129 L HN 0.241 nan 8.230 nan 0.000 0.446 130 A N -0.511 122.234 122.820 -0.126 0.000 1.929 130 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 130 A C 2.485 179.979 177.584 -0.150 0.000 1.176 130 A CA 1.784 53.764 52.037 -0.094 0.000 0.628 130 A CB -0.329 18.648 19.000 -0.039 0.000 0.816 130 A HN 0.336 nan 8.150 nan 0.000 0.444 131 S N -0.582 114.999 115.700 -0.197 0.000 2.414 131 S HA -0.041 4.428 4.470 -0.000 0.000 0.227 131 S C 1.829 176.258 174.600 -0.285 0.000 1.022 131 S CA 1.122 59.200 58.200 -0.204 0.000 0.958 131 S CB -0.165 62.938 63.200 -0.161 0.000 0.797 131 S HN 0.332 nan 8.310 nan 0.000 0.493 132 V N 1.642 121.306 119.914 -0.417 0.000 2.323 132 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 132 V C 2.401 178.288 176.094 -0.345 0.000 1.041 132 V CA 1.724 63.780 62.300 -0.408 0.000 1.025 132 V CB -0.977 30.532 31.823 -0.523 0.000 0.656 132 V HN 0.403 nan 8.190 nan 0.000 0.451 133 S N -0.027 115.487 115.700 -0.309 0.000 2.374 133 S HA -0.251 4.218 4.470 -0.000 0.000 0.227 133 S C 2.086 176.418 174.600 -0.448 0.000 1.037 133 S CA 2.155 60.127 58.200 -0.380 0.000 1.024 133 S CB -0.516 62.581 63.200 -0.172 0.000 0.861 133 S HN 0.685 nan 8.310 nan 0.000 0.456 134 T N 1.872 116.255 114.554 -0.286 0.000 2.720 134 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 134 T C 1.903 176.455 174.700 -0.247 0.000 1.037 134 T CA 1.290 63.255 62.100 -0.226 0.000 1.144 134 T CB -0.376 68.401 68.868 -0.151 0.000 0.864 134 T HN 0.204 nan 8.240 nan 0.000 0.444 135 V N 1.349 121.110 119.914 -0.255 0.000 2.427 135 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 135 V C 2.364 178.289 176.094 -0.281 0.000 1.051 135 V CA 1.286 63.451 62.300 -0.226 0.000 1.048 135 V CB -0.553 31.156 31.823 -0.190 0.000 0.666 135 V HN 0.459 nan 8.190 nan 0.000 0.456 136 L N 0.505 121.483 121.223 -0.409 0.000 2.376 136 L HA -0.074 4.265 4.340 -0.000 0.000 0.219 136 L C 2.439 178.991 176.870 -0.530 0.000 1.133 136 L CA 1.706 56.262 54.840 -0.473 0.000 0.816 136 L CB -0.707 40.962 42.059 -0.650 0.000 0.933 136 L HN 0.575 nan 8.230 nan 0.000 0.449 137 T N -5.008 109.227 114.554 -0.533 0.000 3.037 137 T HA -0.040 4.310 4.350 -0.000 0.000 0.251 137 T C 2.019 176.576 174.700 -0.239 0.000 1.079 137 T CA 0.556 62.428 62.100 -0.380 0.000 1.067 137 T CB -0.015 68.720 68.868 -0.221 0.000 0.948 137 T HN 0.337 nan 8.240 nan 0.000 0.496 138 S N 2.148 117.721 115.700 -0.211 0.000 2.392 138 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 138 S C 1.910 176.448 174.600 -0.103 0.000 1.041 138 S CA 1.424 59.549 58.200 -0.125 0.000 1.026 138 S CB -0.686 62.438 63.200 -0.126 0.000 0.845 138 S HN 0.362 nan 8.310 nan 0.000 0.465 139 K N 0.535 120.816 120.400 -0.198 0.000 2.585 139 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 139 K C 1.096 177.683 176.600 -0.022 0.000 1.037 139 K CA 0.905 57.093 56.287 -0.164 0.000 0.964 139 K CB -0.644 31.659 32.500 -0.330 0.000 0.787 139 K HN 0.785 nan 8.250 nan 0.000 0.488 140 Y N -0.500 119.814 120.300 0.023 0.000 2.479 140 Y HA 0.141 4.691 4.550 -0.000 0.000 0.283 140 Y C 0.893 176.807 175.900 0.023 0.000 1.109 140 Y CA -0.566 57.559 58.100 0.042 0.000 1.239 140 Y CB 0.404 38.882 38.460 0.031 0.000 1.108 140 Y HN -0.135 nan 8.280 nan 0.000 0.548 141 R N 0.000 120.595 120.500 0.159 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.150 56.100 0.084 0.000 0.921 141 R CB 0.000 30.323 30.300 0.039 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535