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 1y5j_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.027 124.268 121.223 0.030 0.000 2.319 2 L HA 0.567 4.906 4.340 -0.002 0.000 0.280 2 L C 0.915 177.799 176.870 0.023 0.000 1.099 2 L CA 0.070 54.934 54.840 0.041 0.000 0.828 2 L CB 1.658 43.760 42.059 0.071 0.000 1.150 2 L HN 1.005 nan 8.230 nan 0.000 0.442 3 S N 2.975 118.685 115.700 0.016 0.000 2.669 3 S HA 0.388 4.856 4.470 -0.002 0.000 0.270 3 S C -1.952 172.650 174.600 0.004 0.000 1.225 3 S CA -1.248 56.957 58.200 0.007 0.000 0.991 3 S CB 1.336 64.538 63.200 0.003 0.000 0.987 3 S HN 0.362 nan 8.310 nan 0.000 0.552 4 P HA -0.081 nan 4.420 nan 0.000 0.215 4 P C 1.680 178.976 177.300 -0.008 0.000 1.157 4 P CA 2.083 65.181 63.100 -0.003 0.000 0.874 4 P CB -0.318 31.381 31.700 -0.003 0.000 0.790 5 A N 0.020 122.836 122.820 -0.007 0.000 1.892 5 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 5 A C 2.079 179.656 177.584 -0.013 0.000 1.188 5 A CA 2.378 54.409 52.037 -0.010 0.000 0.631 5 A CB -1.591 17.404 19.000 -0.009 0.000 0.822 5 A HN 0.119 nan 8.150 nan 0.000 0.447 6 D N -0.394 120.002 120.400 -0.008 0.000 2.104 6 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 6 D C 1.955 178.236 176.300 -0.031 0.000 0.994 6 D CA 1.668 55.664 54.000 -0.007 0.000 0.830 6 D CB -0.315 40.494 40.800 0.016 0.000 0.959 6 D HN 0.478 nan 8.370 nan 0.000 0.452 7 K N -0.023 120.361 120.400 -0.027 0.000 2.063 7 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 7 K C 2.205 178.769 176.600 -0.061 0.000 1.048 7 K CA 1.407 57.663 56.287 -0.051 0.000 0.928 7 K CB -0.231 32.253 32.500 -0.026 0.000 0.713 7 K HN 0.034 nan 8.250 nan 0.000 0.442 8 T N 0.594 115.126 114.554 -0.037 0.000 2.777 8 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 8 T C 1.437 176.120 174.700 -0.029 0.000 1.040 8 T CA 1.436 63.519 62.100 -0.029 0.000 1.141 8 T CB -0.345 68.513 68.868 -0.017 0.000 0.868 8 T HN 0.331 nan 8.240 nan 0.000 0.444 9 N N 0.377 119.058 118.700 -0.032 0.000 2.084 9 N HA -0.090 4.649 4.740 -0.002 0.000 0.190 9 N C 1.838 177.330 175.510 -0.031 0.000 1.030 9 N CA 0.941 53.976 53.050 -0.024 0.000 0.849 9 N CB -0.160 38.314 38.487 -0.022 0.000 1.012 9 N HN 0.113 nan 8.380 nan 0.000 0.423 10 V N 1.838 121.697 119.914 -0.091 0.000 2.358 10 V HA -0.177 3.941 4.120 -0.002 0.000 0.246 10 V C 2.053 178.086 176.094 -0.102 0.000 1.047 10 V CA 1.481 63.672 62.300 -0.182 0.000 1.035 10 V CB -0.321 31.209 31.823 -0.489 0.000 0.658 10 V HN 0.279 nan 8.190 nan 0.000 0.452 11 K N 0.273 120.623 120.400 -0.084 0.000 2.097 11 K HA -0.087 4.231 4.320 -0.002 0.000 0.205 11 K C 2.280 178.906 176.600 0.044 0.000 1.050 11 K CA 1.400 57.678 56.287 -0.015 0.000 0.938 11 K CB -0.358 32.125 32.500 -0.028 0.000 0.718 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.897 124.732 122.820 0.025 0.000 1.841 12 A HA -0.090 4.229 4.320 -0.002 0.000 0.214 12 A C 2.463 180.085 177.584 0.063 0.000 1.195 12 A CA 1.926 53.984 52.037 0.036 0.000 0.611 12 A CB -0.752 18.260 19.000 0.020 0.000 0.835 12 A HN 0.307 nan 8.150 nan 0.000 0.443 13 A N -1.843 121.028 122.820 0.085 0.000 1.898 13 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 13 A C 2.152 179.820 177.584 0.140 0.000 1.181 13 A CA 1.301 53.410 52.037 0.119 0.000 0.620 13 A CB -0.903 18.193 19.000 0.159 0.000 0.819 13 A HN 0.815 nan 8.150 nan 0.000 0.442 14 W N 0.846 122.144 121.300 -0.003 0.000 2.374 14 W HA -0.139 4.520 4.660 -0.001 0.000 0.288 14 W C 2.108 178.637 176.519 0.016 0.000 1.218 14 W CA 1.425 58.776 57.345 0.009 0.000 1.245 14 W CB -0.414 29.022 29.460 -0.039 0.000 1.126 14 W HN 0.412 nan 8.180 nan 0.000 0.545 15 G N 1.123 109.996 108.800 0.121 0.000 2.476 15 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 15 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 15 G C 1.572 176.460 174.900 -0.021 0.000 1.164 15 G CA 1.052 46.182 45.100 0.050 0.000 0.768 15 G HN 0.075 nan 8.290 nan 0.000 0.560 16 K N 0.364 120.752 120.400 -0.020 0.000 2.097 16 K HA 0.048 4.367 4.320 -0.002 0.000 0.205 16 K C 2.608 179.174 176.600 -0.057 0.000 1.050 16 K CA 0.527 56.803 56.287 -0.018 0.000 0.938 16 K CB -0.994 31.515 32.500 0.014 0.000 0.718 16 K HN 0.290 nan 8.250 nan 0.000 0.442 17 V N 0.903 120.714 119.914 -0.172 0.000 2.282 17 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 17 V C 1.903 177.828 176.094 -0.283 0.000 1.057 17 V CA 1.958 64.080 62.300 -0.297 0.000 1.032 17 V CB -1.311 30.043 31.823 -0.783 0.000 0.645 17 V HN 0.594 nan 8.190 nan 0.000 0.447 18 G N 0.121 108.758 108.800 -0.271 0.000 2.685 18 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.329 18 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.329 18 G C 1.129 175.884 174.900 -0.240 0.000 1.271 18 G CA 0.896 45.891 45.100 -0.176 0.000 1.003 18 G HN 1.242 nan 8.290 nan 0.000 0.549 19 A N -0.943 121.724 122.820 -0.256 0.000 2.209 19 A HA 0.177 4.496 4.320 -0.002 0.000 0.212 19 A C 1.699 178.934 177.584 -0.581 0.000 1.158 19 A CA 1.870 53.688 52.037 -0.364 0.000 0.742 19 A CB -0.434 18.343 19.000 -0.371 0.000 0.790 19 A HN 0.711 nan 8.150 nan 0.000 0.472 20 H N -1.253 117.520 119.070 -0.496 0.000 2.551 20 H HA 0.292 4.847 4.556 -0.002 0.000 0.271 20 H C 2.259 177.019 175.328 -0.947 0.000 0.984 20 H CA 0.549 56.118 56.048 -0.800 0.000 1.164 20 H CB 0.038 29.010 29.762 -1.316 0.000 1.437 20 H HN 0.545 nan 8.280 nan 0.000 0.550 21 A N 1.357 123.842 122.820 -0.557 0.000 1.884 21 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 21 A C 2.743 180.220 177.584 -0.178 0.000 1.197 21 A CA 2.010 53.827 52.037 -0.366 0.000 0.637 21 A CB -1.314 17.582 19.000 -0.174 0.000 0.827 21 A HN 0.466 nan 8.150 nan 0.000 0.450 22 G N -0.272 108.437 108.800 -0.151 0.000 2.553 22 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.218 22 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.218 22 G C 1.518 176.379 174.900 -0.065 0.000 1.195 22 G CA 1.459 46.512 45.100 -0.077 0.000 0.779 22 G HN 0.814 nan 8.290 nan 0.000 0.577 23 E N -0.437 119.688 120.200 -0.124 0.000 2.110 23 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 23 E C 2.146 178.782 176.600 0.061 0.000 0.988 23 E CA 0.815 57.186 56.400 -0.047 0.000 0.804 23 E CB -0.493 29.175 29.700 -0.053 0.000 0.745 23 E HN 0.737 nan 8.360 nan 0.000 0.458 24 Y N 0.279 120.498 120.300 -0.135 0.000 2.314 24 Y HA -0.004 4.545 4.550 -0.002 0.000 0.293 24 Y C 2.640 178.502 175.900 -0.062 0.000 1.129 24 Y CA 0.021 58.022 58.100 -0.165 0.000 1.201 24 Y CB -0.109 38.199 38.460 -0.252 0.000 0.999 24 Y HN 0.231 nan 8.280 nan 0.000 0.541 25 G N 0.387 109.258 108.800 0.118 0.000 2.421 25 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.216 25 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.216 25 G C 1.853 176.777 174.900 0.040 0.000 1.171 25 G CA 0.979 46.130 45.100 0.085 0.000 0.775 25 G HN 0.432 nan 8.290 nan 0.000 0.543 26 A N 0.658 123.500 122.820 0.036 0.000 1.902 26 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 26 A C 2.173 179.764 177.584 0.013 0.000 1.181 26 A CA 2.014 54.066 52.037 0.026 0.000 0.623 26 A CB -0.482 18.531 19.000 0.021 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.088 120.132 120.200 0.033 0.000 2.106 27 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 27 E C 2.073 178.669 176.600 -0.007 0.000 0.984 27 E CA 0.953 57.371 56.400 0.030 0.000 0.806 27 E CB -0.240 29.503 29.700 0.072 0.000 0.750 27 E HN 0.526 nan 8.360 nan 0.000 0.458 28 A N 1.088 123.901 122.820 -0.011 0.000 1.902 28 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 28 A C 2.184 179.697 177.584 -0.119 0.000 1.181 28 A CA 1.020 53.032 52.037 -0.042 0.000 0.623 28 A CB -0.592 18.404 19.000 -0.006 0.000 0.818 28 A HN 0.297 nan 8.150 nan 0.000 0.443 29 L N -1.021 120.102 121.223 -0.166 0.000 1.994 29 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 29 L C 2.669 179.230 176.870 -0.514 0.000 1.071 29 L CA 1.976 56.556 54.840 -0.433 0.000 0.745 29 L CB -0.557 41.317 42.059 -0.309 0.000 0.892 29 L HN 0.521 nan 8.230 nan 0.000 0.431 30 E N 0.105 120.210 120.200 -0.158 0.000 2.085 30 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 30 E C 2.357 178.959 176.600 0.002 0.000 0.994 30 E CA 1.280 57.693 56.400 0.022 0.000 0.801 30 E CB 0.091 29.832 29.700 0.070 0.000 0.743 30 E HN 0.307 nan 8.360 nan 0.000 0.453 31 R N -0.065 120.412 120.500 -0.037 0.000 2.091 31 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 31 R C 2.541 178.831 176.300 -0.016 0.000 1.136 31 R CA 1.728 57.813 56.100 -0.025 0.000 0.959 31 R CB -0.390 29.889 30.300 -0.035 0.000 0.856 31 R HN 0.348 nan 8.270 nan 0.000 0.437 32 M N 0.130 119.697 119.600 -0.054 0.000 2.117 32 M HA -0.149 4.329 4.480 -0.002 0.000 0.262 32 M C 1.330 177.691 176.300 0.102 0.000 1.065 32 M CA 1.735 57.064 55.300 0.048 0.000 1.114 32 M CB 0.004 32.540 32.600 -0.107 0.000 1.361 32 M HN 0.012 nan 8.290 nan 0.000 0.408 33 F N 0.709 120.708 119.950 0.082 0.000 2.186 33 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 33 F C 2.066 177.888 175.800 0.038 0.000 1.090 33 F CA 1.134 59.170 58.000 0.060 0.000 1.307 33 F CB -1.020 37.988 39.000 0.013 0.000 1.019 33 F HN 0.158 nan 8.300 nan 0.000 0.489 34 L N -1.304 120.021 121.223 0.169 0.000 2.131 34 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 34 L C 2.215 179.053 176.870 -0.054 0.000 1.087 34 L CA 1.178 56.054 54.840 0.060 0.000 0.767 34 L CB -0.710 41.371 42.059 0.037 0.000 0.917 34 L HN 0.016 nan 8.230 nan 0.000 0.441 35 S N -0.810 114.782 115.700 -0.180 0.000 2.458 35 S HA 0.098 4.567 4.470 -0.002 0.000 0.223 35 S C 0.414 174.578 174.600 -0.726 0.000 1.019 35 S CA 0.471 58.347 58.200 -0.541 0.000 0.937 35 S CB 0.083 62.778 63.200 -0.842 0.000 0.788 35 S HN 0.220 nan 8.310 nan 0.000 0.511 36 F N 0.925 120.937 119.950 0.103 0.000 2.622 36 F HA 0.391 4.917 4.527 -0.001 0.000 0.338 36 F C -2.401 173.491 175.800 0.154 0.000 1.334 36 F CA -2.175 55.891 58.000 0.110 0.000 1.179 36 F CB 1.194 40.253 39.000 0.099 0.000 1.471 36 F HN -0.082 nan 8.300 nan 0.000 0.576 37 P HA -0.195 nan 4.420 nan 0.000 0.218 37 P C 1.841 179.262 177.300 0.201 0.000 1.146 37 P CA 1.700 64.915 63.100 0.192 0.000 0.813 37 P CB -0.128 31.640 31.700 0.112 0.000 0.778 38 T N -3.756 110.927 114.554 0.214 0.000 2.962 38 T HA -0.132 4.216 4.350 -0.002 0.000 0.270 38 T C 1.643 176.491 174.700 0.246 0.000 1.088 38 T CA 1.822 64.032 62.100 0.183 0.000 1.127 38 T CB -1.696 67.268 68.868 0.159 0.000 0.883 38 T HN 0.235 nan 8.240 nan 0.000 0.493 39 T N -0.341 114.426 114.554 0.355 0.000 2.995 39 T HA 0.094 4.443 4.350 -0.002 0.000 0.269 39 T C 1.839 176.903 174.700 0.607 0.000 1.091 39 T CA 0.570 62.969 62.100 0.499 0.000 1.128 39 T CB -0.405 68.731 68.868 0.446 0.000 0.891 39 T HN 0.405 nan 8.240 nan 0.000 0.492 40 K N 1.280 121.921 120.400 0.402 0.000 2.209 40 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 40 K C 2.647 179.318 176.600 0.119 0.000 1.048 40 K CA 1.638 58.023 56.287 0.162 0.000 0.940 40 K CB -0.515 31.982 32.500 -0.005 0.000 0.729 40 K HN 0.692 nan 8.250 nan 0.000 0.451 41 T N -1.727 112.854 114.554 0.045 0.000 2.946 41 T HA -0.179 4.170 4.350 -0.002 0.000 0.271 41 T C 1.451 175.961 174.700 -0.316 0.000 1.104 41 T CA 1.058 63.059 62.100 -0.166 0.000 1.114 41 T CB -0.321 68.385 68.868 -0.270 0.000 0.867 41 T HN 0.207 nan 8.240 nan 0.000 0.513 42 Y N -0.165 120.134 120.300 -0.002 0.000 2.482 42 Y HA 0.432 4.981 4.550 -0.002 0.000 0.270 42 Y C 0.432 176.044 175.900 -0.480 0.000 1.152 42 Y CA -0.859 57.085 58.100 -0.260 0.000 1.292 42 Y CB 0.215 38.432 38.460 -0.404 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.242 120.172 119.950 -0.034 0.000 2.679 43 F HA 0.345 4.870 4.527 -0.002 0.000 0.354 43 F C -1.809 173.930 175.800 -0.102 0.000 1.423 43 F CA -2.291 55.551 58.000 -0.263 0.000 1.141 43 F CB 0.550 39.123 39.000 -0.713 0.000 1.168 43 F HN -0.126 nan 8.300 nan 0.000 0.530 44 P HA -0.201 nan 4.420 nan 0.000 0.220 44 P C 1.214 178.654 177.300 0.232 0.000 1.148 44 P CA 1.661 64.854 63.100 0.155 0.000 0.803 44 P CB -0.139 31.607 31.700 0.076 0.000 0.782 45 H N -2.810 116.335 119.070 0.126 0.000 2.547 45 H HA 0.185 4.740 4.556 -0.002 0.000 0.266 45 H C 0.114 175.666 175.328 0.373 0.000 0.988 45 H CA -0.562 55.609 56.048 0.206 0.000 1.147 45 H CB -0.970 28.912 29.762 0.200 0.000 1.365 45 H HN 0.022 nan 8.280 nan 0.000 0.589 46 F N 1.835 121.620 119.950 -0.275 0.000 2.432 46 F HA 0.239 4.764 4.527 -0.002 0.000 0.329 46 F C 0.365 176.082 175.800 -0.139 0.000 1.076 46 F CA -1.855 55.998 58.000 -0.244 0.000 1.018 46 F CB 1.353 40.187 39.000 -0.276 0.000 1.201 46 F HN -0.014 nan 8.300 nan 0.000 0.489 47 D N 2.618 123.013 120.400 -0.008 0.000 2.380 47 D HA 0.218 4.857 4.640 -0.002 0.000 0.230 47 D C 0.094 176.385 176.300 -0.014 0.000 1.154 47 D CA 0.090 54.073 54.000 -0.027 0.000 0.859 47 D CB 0.302 41.064 40.800 -0.063 0.000 1.045 47 D HN 0.471 nan 8.370 nan 0.000 0.495 48 L N 2.770 123.975 121.223 -0.030 0.000 2.685 48 L HA 0.135 4.474 4.340 -0.002 0.000 0.233 48 L C 0.950 177.822 176.870 0.002 0.000 1.173 48 L CA -0.392 54.410 54.840 -0.062 0.000 0.961 48 L CB -0.504 41.402 42.059 -0.255 0.000 1.217 48 L HN 0.320 nan 8.230 nan 0.000 0.478 49 S N -1.937 113.772 115.700 0.014 0.000 2.585 49 S HA 0.040 4.509 4.470 -0.002 0.000 0.273 49 S C 0.093 174.736 174.600 0.073 0.000 1.339 49 S CA -0.488 57.742 58.200 0.050 0.000 1.028 49 S CB 0.520 63.744 63.200 0.039 0.000 0.906 49 S HN 0.357 nan 8.310 nan 0.000 0.528 50 H N 1.357 120.442 119.070 0.025 0.000 3.187 50 H HA 0.339 4.893 4.556 -0.002 0.000 0.286 50 H C 1.600 176.943 175.328 0.025 0.000 0.944 50 H CA 1.723 57.790 56.048 0.032 0.000 1.429 50 H CB -0.563 29.214 29.762 0.025 0.000 1.483 50 H HN 1.236 nan 8.280 nan 0.000 0.555 51 G N 3.249 111.846 108.800 -0.339 0.000 2.141 51 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.242 51 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.242 51 G C 0.426 175.275 174.900 -0.085 0.000 0.982 51 G CA 0.315 45.291 45.100 -0.207 0.000 0.662 51 G HN 0.914 nan 8.290 nan 0.000 0.527 52 S N 0.073 115.737 115.700 -0.061 0.000 2.552 52 S HA 0.514 4.983 4.470 -0.002 0.000 0.289 52 S C 1.865 176.430 174.600 -0.057 0.000 1.304 52 S CA 0.745 58.916 58.200 -0.048 0.000 1.063 52 S CB 1.019 64.196 63.200 -0.038 0.000 0.848 52 S HN 1.697 nan 8.310 nan 0.000 0.499 53 A N 4.143 126.921 122.820 -0.069 0.000 2.014 53 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 53 A C 2.164 179.692 177.584 -0.092 0.000 1.163 53 A CA 1.326 53.323 52.037 -0.066 0.000 0.652 53 A CB -0.598 18.365 19.000 -0.062 0.000 0.808 53 A HN 0.944 nan 8.150 nan 0.000 0.449 54 Q N -0.580 119.114 119.800 -0.176 0.000 2.079 54 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 54 Q C 2.043 177.944 176.000 -0.165 0.000 0.974 54 Q CA 1.665 57.248 55.803 -0.367 0.000 0.840 54 Q CB -0.149 28.131 28.738 -0.764 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.430 55 V N 1.038 120.944 119.914 -0.013 0.000 2.358 55 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 55 V C 2.150 178.322 176.094 0.130 0.000 1.047 55 V CA 1.463 63.865 62.300 0.171 0.000 1.035 55 V CB -0.412 31.505 31.823 0.158 0.000 0.658 55 V HN 0.254 nan 8.190 nan 0.000 0.452 56 K N 0.647 121.075 120.400 0.046 0.000 2.026 56 K HA -0.124 4.194 4.320 -0.002 0.000 0.208 56 K C 2.286 178.915 176.600 0.049 0.000 1.048 56 K CA 1.686 57.989 56.287 0.027 0.000 0.929 56 K CB -1.055 31.440 32.500 -0.008 0.000 0.713 56 K HN 0.529 nan 8.250 nan 0.000 0.439 57 G N 0.471 109.301 108.800 0.050 0.000 2.440 57 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.218 57 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.218 57 G C 1.528 176.518 174.900 0.151 0.000 1.154 57 G CA 1.313 46.456 45.100 0.072 0.000 0.767 57 G HN 0.387 nan 8.290 nan 0.000 0.552 58 H N 0.685 119.834 119.070 0.131 0.000 2.326 58 H HA 0.033 4.588 4.556 -0.002 0.000 0.301 58 H C 2.746 178.172 175.328 0.162 0.000 1.081 58 H CA 1.793 57.978 56.048 0.229 0.000 1.334 58 H CB -0.612 29.410 29.762 0.435 0.000 1.385 58 H HN 0.228 nan 8.280 nan 0.000 0.504 59 G N 0.654 109.497 108.800 0.072 0.000 2.469 59 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.219 59 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.219 59 G C 1.738 176.632 174.900 -0.009 0.000 1.150 59 G CA 0.914 46.016 45.100 0.003 0.000 0.763 59 G HN 0.401 nan 8.290 nan 0.000 0.561 60 K N 0.656 121.062 120.400 0.010 0.000 2.057 60 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 60 K C 2.533 179.145 176.600 0.020 0.000 1.049 60 K CA 1.267 57.564 56.287 0.016 0.000 0.931 60 K CB -0.182 32.329 32.500 0.018 0.000 0.714 60 K HN 0.245 nan 8.250 nan 0.000 0.440 61 K N 0.332 120.732 120.400 0.001 0.000 2.057 61 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 61 K C 2.127 178.721 176.600 -0.011 0.000 1.049 61 K CA 1.319 57.612 56.287 0.010 0.000 0.931 61 K CB -0.211 32.314 32.500 0.042 0.000 0.714 61 K HN 0.003 nan 8.250 nan 0.000 0.440 62 V N 1.762 121.618 119.914 -0.097 0.000 2.343 62 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 62 V C 2.492 178.623 176.094 0.061 0.000 1.051 62 V CA 2.059 64.333 62.300 -0.043 0.000 1.036 62 V CB -0.732 31.031 31.823 -0.100 0.000 0.654 62 V HN 0.358 nan 8.190 nan 0.000 0.451 63 A N -0.223 122.659 122.820 0.104 0.000 1.898 63 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 63 A C 1.969 179.693 177.584 0.232 0.000 1.181 63 A CA 1.900 54.084 52.037 0.246 0.000 0.620 63 A CB -0.614 18.514 19.000 0.215 0.000 0.819 63 A HN 0.521 nan 8.150 nan 0.000 0.442 64 D N 0.124 120.606 120.400 0.136 0.000 2.178 64 D HA -0.053 4.586 4.640 -0.002 0.000 0.201 64 D C 2.147 178.506 176.300 0.099 0.000 0.980 64 D CA 1.437 55.509 54.000 0.121 0.000 0.842 64 D CB -0.306 40.545 40.800 0.084 0.000 0.948 64 D HN 0.439 nan 8.370 nan 0.000 0.472 65 A N 0.354 123.218 122.820 0.073 0.000 1.897 65 A HA -0.058 4.260 4.320 -0.002 0.000 0.215 65 A C 2.343 179.923 177.584 -0.007 0.000 1.181 65 A CA 0.634 52.696 52.037 0.042 0.000 0.620 65 A CB -0.597 18.428 19.000 0.041 0.000 0.821 65 A HN 0.183 nan 8.150 nan 0.000 0.443 66 L N -0.634 120.565 121.223 -0.040 0.000 2.017 66 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 66 L C 2.775 179.431 176.870 -0.357 0.000 1.073 66 L CA 1.877 56.578 54.840 -0.232 0.000 0.745 66 L CB -1.108 40.747 42.059 -0.341 0.000 0.894 66 L HN 0.345 nan 8.230 nan 0.000 0.432 67 T N -0.617 113.844 114.554 -0.154 0.000 2.759 67 T HA -0.216 4.133 4.350 -0.002 0.000 0.269 67 T C 1.666 176.359 174.700 -0.012 0.000 1.042 67 T CA 1.850 63.946 62.100 -0.006 0.000 1.140 67 T CB -0.339 68.739 68.868 0.350 0.000 0.864 67 T HN 0.280 nan 8.240 nan 0.000 0.455 68 N N 1.023 119.746 118.700 0.038 0.000 2.188 68 N HA 0.015 4.754 4.740 -0.002 0.000 0.184 68 N C 1.906 177.498 175.510 0.136 0.000 1.018 68 N CA 1.235 54.351 53.050 0.109 0.000 0.858 68 N CB -0.381 38.178 38.487 0.120 0.000 0.989 68 N HN 0.362 nan 8.380 nan 0.000 0.426 69 A N -0.127 122.729 122.820 0.060 0.000 1.902 69 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 69 A C 2.346 180.006 177.584 0.127 0.000 1.181 69 A CA 1.517 53.614 52.037 0.100 0.000 0.623 69 A CB -0.868 18.156 19.000 0.039 0.000 0.818 69 A HN 0.161 nan 8.150 nan 0.000 0.443 70 V N -0.062 119.852 119.914 0.000 0.000 2.343 70 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 70 V C 3.014 179.051 176.094 -0.096 0.000 1.051 70 V CA 1.899 64.118 62.300 -0.135 0.000 1.036 70 V CB -1.247 30.372 31.823 -0.341 0.000 0.654 70 V HN 0.604 nan 8.190 nan 0.000 0.451 71 A N -1.411 121.344 122.820 -0.109 0.000 2.019 71 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 71 A C 1.635 178.960 177.584 -0.432 0.000 1.164 71 A CA 1.386 53.275 52.037 -0.247 0.000 0.644 71 A CB -0.458 18.380 19.000 -0.269 0.000 0.805 71 A HN 0.714 nan 8.150 nan 0.000 0.449 72 H N -1.463 117.613 119.070 0.010 0.000 2.505 72 H HA 0.210 4.765 4.556 -0.002 0.000 0.260 72 H C 1.244 176.587 175.328 0.025 0.000 1.168 72 H CA -0.009 56.048 56.048 0.014 0.000 0.945 72 H CB 0.250 30.019 29.762 0.013 0.000 1.800 72 H HN 0.200 nan 8.280 nan 0.000 0.586 73 V N 0.731 120.691 119.914 0.077 0.000 2.636 73 V HA -0.222 3.897 4.120 -0.002 0.000 0.258 73 V C 1.209 177.350 176.094 0.078 0.000 1.092 73 V CA 2.049 64.402 62.300 0.088 0.000 1.110 73 V CB 0.050 31.890 31.823 0.028 0.000 0.685 73 V HN 0.451 nan 8.190 nan 0.000 0.481 74 D N -0.886 119.553 120.400 0.067 0.000 2.328 74 D HA 0.064 4.703 4.640 -0.002 0.000 0.221 74 D C 0.443 176.777 176.300 0.057 0.000 1.072 74 D CA 0.499 54.531 54.000 0.052 0.000 0.850 74 D CB 0.481 41.304 40.800 0.038 0.000 0.922 74 D HN 0.513 nan 8.370 nan 0.000 0.516 75 D N -0.305 120.141 120.400 0.077 0.000 2.996 75 D HA 0.120 4.758 4.640 -0.002 0.000 0.343 75 D C 1.509 177.831 176.300 0.037 0.000 1.574 75 D CA -0.077 53.953 54.000 0.051 0.000 0.773 75 D CB 0.098 40.932 40.800 0.056 0.000 1.241 75 D HN -0.178 nan 8.370 nan 0.000 0.469 76 M N -0.001 119.624 119.600 0.042 0.000 2.106 76 M HA -0.071 4.408 4.480 -0.002 0.000 0.259 76 M C -0.826 175.461 176.300 -0.022 0.000 1.068 76 M CA 1.910 57.221 55.300 0.019 0.000 1.100 76 M CB -1.188 31.418 32.600 0.010 0.000 1.351 76 M HN 0.089 nan 8.290 nan 0.000 0.404 77 P HA -0.119 nan 4.420 nan 0.000 0.216 77 P C 0.860 178.139 177.300 -0.036 0.000 1.150 77 P CA 1.196 64.273 63.100 -0.037 0.000 0.837 77 P CB -0.122 31.560 31.700 -0.031 0.000 0.786 78 N N -0.691 117.987 118.700 -0.036 0.000 2.148 78 N HA -0.033 4.706 4.740 -0.002 0.000 0.186 78 N C 1.774 177.237 175.510 -0.077 0.000 1.031 78 N CA 1.371 54.392 53.050 -0.049 0.000 0.848 78 N CB -1.020 37.439 38.487 -0.047 0.000 1.005 78 N HN 0.002 nan 8.380 nan 0.000 0.427 79 A N 0.991 123.748 122.820 -0.106 0.000 2.024 79 A HA -0.035 4.284 4.320 -0.002 0.000 0.220 79 A C 1.959 179.499 177.584 -0.073 0.000 1.164 79 A CA 1.038 52.981 52.037 -0.157 0.000 0.643 79 A CB -0.432 18.457 19.000 -0.185 0.000 0.806 79 A HN 0.242 nan 8.150 nan 0.000 0.451 80 L N -1.334 119.862 121.223 -0.046 0.000 2.728 80 L HA 0.111 4.450 4.340 -0.002 0.000 0.238 80 L C 2.172 179.032 176.870 -0.017 0.000 1.143 80 L CA 0.156 54.979 54.840 -0.028 0.000 0.937 80 L CB 0.052 42.085 42.059 -0.044 0.000 1.225 80 L HN 0.326 nan 8.230 nan 0.000 0.507 81 S N 1.034 116.722 115.700 -0.021 0.000 2.378 81 S HA -0.327 4.142 4.470 -0.002 0.000 0.229 81 S C 2.202 176.811 174.600 0.014 0.000 1.052 81 S CA 2.084 60.279 58.200 -0.008 0.000 1.084 81 S CB 0.025 63.219 63.200 -0.010 0.000 0.950 81 S HN 0.580 nan 8.310 nan 0.000 0.440 82 A N 0.342 123.175 122.820 0.021 0.000 1.902 82 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 82 A C 2.070 179.695 177.584 0.068 0.000 1.181 82 A CA 1.507 53.568 52.037 0.041 0.000 0.623 82 A CB -0.633 18.389 19.000 0.036 0.000 0.818 82 A HN 0.484 nan 8.150 nan 0.000 0.443 83 L N -0.739 120.532 121.223 0.080 0.000 2.217 83 L HA 0.005 4.344 4.340 -0.002 0.000 0.211 83 L C 2.640 179.627 176.870 0.195 0.000 1.107 83 L CA 1.933 56.870 54.840 0.163 0.000 0.783 83 L CB -0.548 41.592 42.059 0.135 0.000 0.919 83 L HN 0.353 nan 8.230 nan 0.000 0.442 84 S N -0.959 114.787 115.700 0.075 0.000 2.368 84 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 84 S C 1.679 176.280 174.600 0.002 0.000 1.029 84 S CA 1.365 59.583 58.200 0.030 0.000 0.988 84 S CB -0.198 62.993 63.200 -0.016 0.000 0.838 84 S HN 0.493 nan 8.310 nan 0.000 0.462 85 D N 0.969 121.369 120.400 -0.000 0.000 2.097 85 D HA -0.077 4.562 4.640 -0.002 0.000 0.195 85 D C 1.975 178.233 176.300 -0.070 0.000 0.989 85 D CA 0.888 54.864 54.000 -0.040 0.000 0.827 85 D CB -0.530 40.323 40.800 0.089 0.000 0.966 85 D HN 0.318 nan 8.370 nan 0.000 0.456 86 L N 0.624 121.863 121.223 0.026 0.000 1.990 86 L HA -0.228 4.111 4.340 -0.002 0.000 0.213 86 L C 2.154 178.975 176.870 -0.083 0.000 1.072 86 L CA 1.977 56.813 54.840 -0.006 0.000 0.755 86 L CB -0.531 41.541 42.059 0.022 0.000 0.889 86 L HN 0.066 nan 8.230 nan 0.000 0.432 87 H N -0.962 118.096 119.070 -0.019 0.000 2.389 87 H HA 0.048 4.603 4.556 -0.002 0.000 0.299 87 H C 2.140 177.342 175.328 -0.210 0.000 1.081 87 H CA 1.373 57.440 56.048 0.031 0.000 1.345 87 H CB -0.359 29.553 29.762 0.249 0.000 1.393 87 H HN 0.511 nan 8.280 nan 0.000 0.520 88 A N 0.101 122.750 122.820 -0.286 0.000 1.898 88 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 88 A C 1.577 178.783 177.584 -0.631 0.000 1.181 88 A CA 1.859 53.428 52.037 -0.780 0.000 0.620 88 A CB -0.507 18.032 19.000 -0.768 0.000 0.819 88 A HN 0.591 nan 8.150 nan 0.000 0.442 89 H N -2.413 116.551 119.070 -0.177 0.000 2.553 89 H HA 0.203 4.757 4.556 -0.002 0.000 0.276 89 H C 2.000 177.261 175.328 -0.112 0.000 0.979 89 H CA 0.977 56.947 56.048 -0.130 0.000 1.268 89 H CB 0.466 30.182 29.762 -0.077 0.000 1.450 89 H HN 0.442 nan 8.280 nan 0.000 0.527 90 K N 0.836 121.224 120.400 -0.020 0.000 2.313 90 K HA 0.102 4.421 4.320 -0.002 0.000 0.215 90 K C 1.700 178.251 176.600 -0.083 0.000 1.109 90 K CA 0.138 56.398 56.287 -0.045 0.000 0.895 90 K CB 0.251 32.725 32.500 -0.044 0.000 1.234 90 K HN 0.058 nan 8.250 nan 0.000 0.463 91 L N 1.003 122.149 121.223 -0.129 0.000 2.046 91 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 91 L C 0.696 177.541 176.870 -0.043 0.000 1.077 91 L CA 0.961 55.724 54.840 -0.128 0.000 0.747 91 L CB -0.456 41.446 42.059 -0.262 0.000 0.896 91 L HN 0.303 nan 8.230 nan 0.000 0.432 92 R N -0.294 120.161 120.500 -0.074 0.000 3.333 92 R HA -0.140 4.199 4.340 -0.002 0.000 0.256 92 R C -0.649 175.746 176.300 0.157 0.000 1.010 92 R CA -0.145 55.913 56.100 -0.070 0.000 0.680 92 R CB -1.829 28.431 30.300 -0.066 0.000 1.102 92 R HN 0.101 nan 8.270 nan 0.000 0.440 93 V N 0.936 120.970 119.914 0.199 0.000 2.585 93 V HA -0.021 4.098 4.120 -0.002 0.000 0.296 93 V C 1.231 177.517 176.094 0.320 0.000 1.035 93 V CA -0.033 62.250 62.300 -0.029 0.000 1.084 93 V CB 1.082 32.743 31.823 -0.269 0.000 0.953 93 V HN 0.241 nan 8.190 nan 0.000 0.483 94 D N 6.239 126.775 120.400 0.226 0.000 2.455 94 D HA 0.049 4.688 4.640 -0.002 0.000 0.241 94 D C -1.547 174.878 176.300 0.208 0.000 1.138 94 D CA -1.254 52.902 54.000 0.261 0.000 0.877 94 D CB 1.908 42.848 40.800 0.232 0.000 1.187 94 D HN 0.255 nan 8.370 nan 0.000 0.451 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 1.567 178.951 177.300 0.141 0.000 1.148 95 P CA 1.125 64.240 63.100 0.025 0.000 0.834 95 P CB -0.019 31.554 31.700 -0.213 0.000 0.783 96 V N -2.306 117.652 119.914 0.074 0.000 2.568 96 V HA -0.271 3.848 4.120 -0.002 0.000 0.253 96 V C 1.557 177.658 176.094 0.012 0.000 1.072 96 V CA 2.231 64.551 62.300 0.033 0.000 1.084 96 V CB -1.977 29.855 31.823 0.015 0.000 0.676 96 V HN 0.035 nan 8.190 nan 0.000 0.469 97 N N 0.487 119.189 118.700 0.002 0.000 2.381 97 N HA 0.030 4.769 4.740 -0.002 0.000 0.182 97 N C 1.408 176.788 175.510 -0.218 0.000 1.025 97 N CA 1.563 54.531 53.050 -0.138 0.000 0.888 97 N CB -0.509 37.850 38.487 -0.213 0.000 0.965 97 N HN 0.582 nan 8.380 nan 0.000 0.438 98 F N 1.380 121.255 119.950 -0.125 0.000 2.171 98 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 98 F C 2.230 177.965 175.800 -0.107 0.000 1.090 98 F CA 0.985 58.909 58.000 -0.125 0.000 1.293 98 F CB -0.199 38.702 39.000 -0.166 0.000 1.013 98 F HN 0.093 nan 8.300 nan 0.000 0.486 99 K N 0.782 121.209 120.400 0.045 0.000 2.211 99 K HA -0.087 4.232 4.320 -0.002 0.000 0.203 99 K C 1.576 178.132 176.600 -0.074 0.000 1.050 99 K CA 1.450 57.729 56.287 -0.014 0.000 0.945 99 K CB -0.628 31.851 32.500 -0.035 0.000 0.732 99 K HN 0.301 nan 8.250 nan 0.000 0.451 100 L N 0.195 121.310 121.223 -0.179 0.000 2.072 100 L HA -0.042 4.297 4.340 -0.002 0.000 0.205 100 L C 2.397 179.219 176.870 -0.079 0.000 1.079 100 L CA 0.436 55.074 54.840 -0.338 0.000 0.752 100 L CB -0.498 41.232 42.059 -0.549 0.000 0.906 100 L HN 0.197 nan 8.230 nan 0.000 0.436 101 L N -0.539 120.643 121.223 -0.068 0.000 2.027 101 L HA -0.120 4.218 4.340 -0.002 0.000 0.206 101 L C 2.619 179.506 176.870 0.028 0.000 1.074 101 L CA 1.655 56.478 54.840 -0.028 0.000 0.745 101 L CB -0.550 41.459 42.059 -0.084 0.000 0.898 101 L HN 0.051 nan 8.230 nan 0.000 0.433 102 S N -0.959 114.765 115.700 0.040 0.000 2.368 102 S HA -0.361 4.108 4.470 -0.002 0.000 0.226 102 S C 1.976 176.647 174.600 0.118 0.000 1.044 102 S CA 1.843 60.090 58.200 0.078 0.000 1.062 102 S CB -0.728 62.517 63.200 0.075 0.000 0.931 102 S HN 0.802 nan 8.310 nan 0.000 0.440 103 H N 0.332 119.425 119.070 0.039 0.000 2.319 103 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 103 H C 2.147 177.527 175.328 0.088 0.000 1.092 103 H CA 1.951 58.044 56.048 0.076 0.000 1.302 103 H CB -0.733 29.076 29.762 0.077 0.000 1.373 103 H HN 0.407 nan 8.280 nan 0.000 0.497 104 C N -0.018 119.280 119.300 -0.002 0.000 2.432 104 C HA -0.039 4.420 4.460 -0.002 0.000 0.280 104 C C 2.746 177.681 174.990 -0.090 0.000 1.353 104 C CA 0.465 59.436 59.018 -0.078 0.000 1.766 104 C CB -1.140 26.624 27.740 0.041 0.000 1.924 104 C HN 0.542 nan 8.230 nan 0.000 0.509 105 L N 0.372 121.581 121.223 -0.023 0.000 2.056 105 L HA -0.028 4.311 4.340 -0.002 0.000 0.207 105 L C 2.343 179.207 176.870 -0.011 0.000 1.078 105 L CA 1.637 56.495 54.840 0.029 0.000 0.749 105 L CB -0.921 41.199 42.059 0.102 0.000 0.901 105 L HN 0.309 nan 8.230 nan 0.000 0.433 106 L N -1.989 119.215 121.223 -0.032 0.000 2.056 106 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 106 L C 2.396 179.070 176.870 -0.327 0.000 1.078 106 L CA 0.785 55.580 54.840 -0.075 0.000 0.749 106 L CB -0.434 41.652 42.059 0.045 0.000 0.901 106 L HN 0.080 nan 8.230 nan 0.000 0.433 107 V N -0.557 119.160 119.914 -0.328 0.000 2.358 107 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 107 V C 2.540 178.438 176.094 -0.328 0.000 1.047 107 V CA 2.215 64.301 62.300 -0.357 0.000 1.035 107 V CB -0.588 31.037 31.823 -0.331 0.000 0.658 107 V HN 0.481 nan 8.190 nan 0.000 0.452 108 T N 0.558 114.970 114.554 -0.237 0.000 2.708 108 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 108 T C 1.897 176.441 174.700 -0.260 0.000 1.037 108 T CA 1.582 63.572 62.100 -0.182 0.000 1.146 108 T CB -0.308 68.496 68.868 -0.106 0.000 0.865 108 T HN 0.290 nan 8.240 nan 0.000 0.435 109 L N 0.757 121.800 121.223 -0.300 0.000 2.046 109 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 109 L C 3.091 179.662 176.870 -0.498 0.000 1.077 109 L CA 1.244 55.894 54.840 -0.317 0.000 0.747 109 L CB -0.754 41.235 42.059 -0.117 0.000 0.896 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N 0.158 122.450 122.820 -0.881 0.000 1.902 110 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 110 A C 2.494 179.775 177.584 -0.504 0.000 1.181 110 A CA 1.781 53.178 52.037 -1.067 0.000 0.623 110 A CB -0.695 17.597 19.000 -1.180 0.000 0.818 110 A HN 0.405 nan 8.150 nan 0.000 0.443 111 A N -1.983 120.570 122.820 -0.445 0.000 2.067 111 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 111 A C 1.918 179.176 177.584 -0.543 0.000 1.158 111 A CA 1.431 53.209 52.037 -0.430 0.000 0.661 111 A CB -0.617 18.119 19.000 -0.440 0.000 0.801 111 A HN 0.698 nan 8.150 nan 0.000 0.452 112 H N -1.775 117.059 119.070 -0.392 0.000 2.750 112 H HA 0.321 4.876 4.556 -0.002 0.000 0.263 112 H C -0.077 175.114 175.328 -0.229 0.000 0.964 112 H CA 0.279 56.103 56.048 -0.373 0.000 1.205 112 H CB 0.479 29.790 29.762 -0.751 0.000 1.454 112 H HN 0.291 nan 8.280 nan 0.000 0.503 113 L N 3.070 124.238 121.223 -0.092 0.000 2.784 113 L HA 0.198 4.537 4.340 -0.002 0.000 0.241 113 L C -1.694 175.189 176.870 0.023 0.000 1.352 113 L CA -1.312 53.522 54.840 -0.010 0.000 0.911 113 L CB 1.290 43.373 42.059 0.040 0.000 1.227 113 L HN -0.059 nan 8.230 nan 0.000 0.501 114 P HA -0.218 nan 4.420 nan 0.000 0.215 114 P C 1.457 178.793 177.300 0.060 0.000 1.153 114 P CA 1.524 64.633 63.100 0.016 0.000 0.853 114 P CB 0.491 32.178 31.700 -0.021 0.000 0.788 115 A N 0.723 123.570 122.820 0.043 0.000 1.929 115 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 115 A C 2.060 179.680 177.584 0.060 0.000 1.176 115 A CA 1.373 53.436 52.037 0.043 0.000 0.628 115 A CB -0.734 18.282 19.000 0.027 0.000 0.816 115 A HN 0.225 nan 8.150 nan 0.000 0.444 116 E N -1.185 119.064 120.200 0.082 0.000 2.400 116 E HA 0.011 4.360 4.350 -0.002 0.000 0.195 116 E C 0.192 176.867 176.600 0.125 0.000 1.012 116 E CA -0.094 56.358 56.400 0.088 0.000 0.875 116 E CB -0.472 29.279 29.700 0.085 0.000 0.859 116 E HN 0.493 nan 8.360 nan 0.000 0.498 117 F N 4.485 124.436 119.950 0.002 0.000 2.651 117 F HA 0.040 4.566 4.527 -0.001 0.000 0.369 117 F C 0.540 176.358 175.800 0.030 0.000 1.187 117 F CA -0.234 57.768 58.000 0.004 0.000 1.335 117 F CB -0.551 38.426 39.000 -0.038 0.000 1.707 117 F HN -0.192 nan 8.300 nan 0.000 0.637 118 T N 0.139 114.622 114.554 -0.119 0.000 2.816 118 T HA 0.276 4.625 4.350 -0.002 0.000 0.282 118 T C -1.545 173.044 174.700 -0.184 0.000 0.993 118 T CA -1.698 60.344 62.100 -0.097 0.000 0.994 118 T CB 1.372 70.211 68.868 -0.048 0.000 1.025 118 T HN 0.045 nan 8.240 nan 0.000 0.529 119 P HA -0.077 nan 4.420 nan 0.000 0.216 119 P C 1.692 178.922 177.300 -0.117 0.000 1.153 119 P CA 1.706 64.750 63.100 -0.093 0.000 0.858 119 P CB -0.327 31.339 31.700 -0.056 0.000 0.789 120 A N -0.821 121.945 122.820 -0.090 0.000 1.877 120 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 120 A C 2.369 179.905 177.584 -0.079 0.000 1.186 120 A CA 1.893 53.886 52.037 -0.072 0.000 0.620 120 A CB -1.655 17.316 19.000 -0.049 0.000 0.822 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.553 119.296 119.914 -0.108 0.000 2.379 121 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 121 V C 2.405 178.409 176.094 -0.150 0.000 1.044 121 V CA 2.193 64.430 62.300 -0.106 0.000 1.036 121 V CB -0.998 30.769 31.823 -0.094 0.000 0.664 121 V HN 0.863 nan 8.190 nan 0.000 0.453 122 H N 0.232 118.997 119.070 -0.509 0.000 2.319 122 H HA -0.221 4.334 4.556 -0.001 0.000 0.297 122 H C 2.232 177.463 175.328 -0.162 0.000 1.097 122 H CA 1.597 57.288 56.048 -0.595 0.000 1.285 122 H CB 0.088 29.428 29.762 -0.704 0.000 1.368 122 H HN 0.425 nan 8.280 nan 0.000 0.495 123 A N 0.100 122.895 122.820 -0.041 0.000 1.877 123 A HA -0.169 4.149 4.320 -0.002 0.000 0.216 123 A C 2.614 180.216 177.584 0.030 0.000 1.186 123 A CA 1.788 53.795 52.037 -0.051 0.000 0.620 123 A CB -0.838 18.108 19.000 -0.090 0.000 0.822 123 A HN 0.503 nan 8.150 nan 0.000 0.443 124 S N -0.211 115.505 115.700 0.026 0.000 2.368 124 S HA -0.071 4.398 4.470 -0.002 0.000 0.225 124 S C 1.826 176.499 174.600 0.122 0.000 1.030 124 S CA 1.361 59.592 58.200 0.051 0.000 0.999 124 S CB -0.411 62.797 63.200 0.014 0.000 0.844 124 S HN 0.483 nan 8.310 nan 0.000 0.459 125 L N 0.881 122.195 121.223 0.151 0.000 2.093 125 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 125 L C 2.334 179.384 176.870 0.300 0.000 1.085 125 L CA 1.298 56.292 54.840 0.256 0.000 0.755 125 L CB -0.453 41.775 42.059 0.283 0.000 0.904 125 L HN 0.273 nan 8.230 nan 0.000 0.435 126 D N 0.147 120.695 120.400 0.247 0.000 2.097 126 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 126 D C 2.144 178.531 176.300 0.146 0.000 0.984 126 D CA 1.280 55.406 54.000 0.211 0.000 0.826 126 D CB 0.212 41.141 40.800 0.216 0.000 0.973 126 D HN 0.082 nan 8.370 nan 0.000 0.460 127 K N -0.744 119.733 120.400 0.129 0.000 2.097 127 K HA -0.113 4.205 4.320 -0.002 0.000 0.206 127 K C 1.996 178.670 176.600 0.122 0.000 1.049 127 K CA 0.762 57.105 56.287 0.094 0.000 0.933 127 K CB -0.288 32.256 32.500 0.073 0.000 0.717 127 K HN 0.165 nan 8.250 nan 0.000 0.442 128 F N 2.026 121.985 119.950 0.015 0.000 2.046 128 F HA -0.184 4.341 4.527 -0.003 0.000 0.297 128 F C 1.767 177.560 175.800 -0.012 0.000 1.123 128 F CA 1.444 59.441 58.000 -0.004 0.000 1.199 128 F CB -0.461 38.539 39.000 -0.000 0.000 0.972 128 F HN -0.140 nan 8.300 nan 0.000 0.474 129 L N 0.037 121.214 121.223 -0.077 0.000 2.079 129 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 129 L C 2.725 179.499 176.870 -0.159 0.000 1.081 129 L CA 1.199 55.929 54.840 -0.184 0.000 0.752 129 L CB -1.253 40.818 42.059 0.021 0.000 0.896 129 L HN 0.302 nan 8.230 nan 0.000 0.433 130 A N -0.968 121.805 122.820 -0.078 0.000 1.969 130 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 130 A C 2.511 180.014 177.584 -0.134 0.000 1.169 130 A CA 1.883 53.872 52.037 -0.079 0.000 0.635 130 A CB -0.425 18.555 19.000 -0.033 0.000 0.810 130 A HN 0.352 nan 8.150 nan 0.000 0.445 131 S N -0.565 115.043 115.700 -0.155 0.000 2.387 131 S HA -0.084 4.385 4.470 -0.002 0.000 0.226 131 S C 1.891 176.344 174.600 -0.246 0.000 1.026 131 S CA 1.220 59.320 58.200 -0.167 0.000 0.972 131 S CB -0.302 62.830 63.200 -0.114 0.000 0.814 131 S HN 0.339 nan 8.310 nan 0.000 0.477 132 V N 1.795 121.486 119.914 -0.372 0.000 2.295 132 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 132 V C 2.395 178.320 176.094 -0.283 0.000 1.049 132 V CA 1.956 64.029 62.300 -0.377 0.000 1.024 132 V CB -0.922 30.594 31.823 -0.511 0.000 0.648 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.347 115.202 115.700 -0.251 0.000 2.370 133 S HA -0.217 4.252 4.470 -0.002 0.000 0.226 133 S C 2.055 176.388 174.600 -0.446 0.000 1.033 133 S CA 1.953 59.965 58.200 -0.313 0.000 1.011 133 S CB -0.487 62.618 63.200 -0.158 0.000 0.852 133 S HN 0.685 nan 8.310 nan 0.000 0.457 134 T N 2.102 116.470 114.554 -0.310 0.000 2.746 134 T HA -0.057 4.292 4.350 -0.002 0.000 0.267 134 T C 1.943 176.487 174.700 -0.261 0.000 1.039 134 T CA 1.212 63.149 62.100 -0.272 0.000 1.142 134 T CB -0.406 68.354 68.868 -0.179 0.000 0.866 134 T HN 0.189 nan 8.240 nan 0.000 0.444 135 V N 1.588 121.363 119.914 -0.232 0.000 2.307 135 V HA -0.077 4.042 4.120 -0.002 0.000 0.245 135 V C 2.474 178.442 176.094 -0.210 0.000 1.045 135 V CA 1.373 63.564 62.300 -0.182 0.000 1.024 135 V CB -0.641 31.094 31.823 -0.147 0.000 0.651 135 V HN 0.458 nan 8.190 nan 0.000 0.449 136 L N -0.383 120.662 121.223 -0.297 0.000 2.349 136 L HA -0.152 4.187 4.340 -0.002 0.000 0.220 136 L C 2.108 178.770 176.870 -0.347 0.000 1.130 136 L CA 1.577 56.221 54.840 -0.326 0.000 0.791 136 L CB -0.600 41.204 42.059 -0.425 0.000 0.918 136 L HN 0.362 nan 8.230 nan 0.000 0.444 137 T N -1.922 112.337 114.554 -0.491 0.000 3.044 137 T HA 0.020 4.369 4.350 -0.002 0.000 0.260 137 T C 1.792 176.333 174.700 -0.266 0.000 1.019 137 T CA 0.656 62.391 62.100 -0.608 0.000 0.921 137 T CB 0.274 68.571 68.868 -0.951 0.000 1.053 137 T HN 0.440 nan 8.240 nan 0.000 0.533 138 S N 1.625 117.231 115.700 -0.157 0.000 2.419 138 S HA -0.027 4.442 4.470 -0.002 0.000 0.233 138 S C 1.462 176.061 174.600 -0.003 0.000 1.016 138 S CA 0.782 58.932 58.200 -0.083 0.000 0.974 138 S CB -0.289 62.864 63.200 -0.080 0.000 0.786 138 S HN 0.418 nan 8.310 nan 0.000 0.492 139 K N -0.286 120.140 120.400 0.043 0.000 2.437 139 K HA 0.313 4.632 4.320 -0.002 0.000 0.205 139 K C 0.490 177.137 176.600 0.079 0.000 1.026 139 K CA -0.219 56.094 56.287 0.043 0.000 1.153 139 K CB -0.077 32.410 32.500 -0.022 0.000 0.863 139 K HN 0.392 nan 8.250 nan 0.000 0.502 140 Y N 1.933 122.179 120.300 -0.090 0.000 2.274 140 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 140 Y C 1.064 176.961 175.900 -0.005 0.000 1.145 140 Y CA 0.706 58.771 58.100 -0.059 0.000 1.203 140 Y CB 0.326 38.749 38.460 -0.062 0.000 0.984 140 Y HN 0.133 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.583 120.500 0.138 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.348 30.300 0.079 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535