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 1feu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGLMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV EKLAEEAAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.296 0.000 1.302 2 E N 1.655 121.702 120.200 -0.256 0.000 2.191 2 E HA 0.667 5.022 4.350 0.008 0.000 0.278 2 E C -1.595 174.794 176.600 -0.352 0.000 0.972 2 E CA -0.126 56.190 56.400 -0.140 0.000 0.804 2 E CB 1.600 31.256 29.700 -0.073 0.000 1.110 2 E HN 0.405 nan 8.360 nan 0.000 0.394 3 Y N 1.547 121.865 120.300 0.029 0.000 2.567 3 Y HA 0.551 5.107 4.550 0.011 0.000 0.333 3 Y C 0.117 176.024 175.900 0.012 0.000 1.106 3 Y CA -0.900 57.210 58.100 0.016 0.000 1.157 3 Y CB 1.691 40.170 38.460 0.031 0.000 1.277 3 Y HN 0.350 nan 8.280 nan 0.000 0.490 4 R N 1.461 122.057 120.500 0.159 0.000 2.686 4 R HA 0.755 5.100 4.340 0.008 0.000 0.286 4 R C -2.330 174.010 176.300 0.067 0.000 0.969 4 R CA -0.859 55.282 56.100 0.069 0.000 0.898 4 R CB 1.552 31.864 30.300 0.019 0.000 1.183 4 R HN 0.634 nan 8.270 nan 0.000 0.456 5 L N 2.454 123.685 121.223 0.013 0.000 2.526 5 L HA 0.442 4.787 4.340 0.008 0.000 0.263 5 L C -1.439 175.377 176.870 -0.089 0.000 0.943 5 L CA -0.442 54.404 54.840 0.009 0.000 0.859 5 L CB 2.017 44.118 42.059 0.070 0.000 1.313 5 L HN 0.556 nan 8.230 nan 0.000 0.406 6 K N 3.141 123.495 120.400 -0.077 0.000 2.298 6 K HA 0.784 5.109 4.320 0.008 0.000 0.280 6 K C -0.689 175.713 176.600 -0.330 0.000 1.032 6 K CA 0.024 56.180 56.287 -0.219 0.000 0.958 6 K CB 1.188 33.612 32.500 -0.126 0.000 0.978 6 K HN 0.741 nan 8.250 nan 0.000 0.472 7 A N 3.003 125.433 122.820 -0.649 0.000 2.454 7 A HA 0.679 5.004 4.320 0.008 0.000 0.302 7 A C -1.769 175.122 177.584 -1.155 0.000 1.079 7 A CA -0.712 50.913 52.037 -0.686 0.000 0.731 7 A CB 0.801 19.462 19.000 -0.565 0.000 1.299 7 A HN 0.594 nan 8.150 nan 0.000 0.413 8 Y N -0.554 119.316 120.300 -0.717 0.000 2.477 8 Y HA 0.539 5.094 4.550 0.008 0.000 0.347 8 Y C -0.597 174.939 175.900 -0.607 0.000 0.981 8 Y CA -0.864 56.788 58.100 -0.747 0.000 1.033 8 Y CB 1.135 38.993 38.460 -1.003 0.000 1.245 8 Y HN 0.630 nan 8.280 nan 0.000 0.455 9 Y N 2.642 122.888 120.300 -0.089 0.000 2.397 9 Y HA 0.425 4.980 4.550 0.009 0.000 0.335 9 Y C 0.694 176.652 175.900 0.098 0.000 1.213 9 Y CA -0.339 57.760 58.100 -0.002 0.000 1.391 9 Y CB 0.760 39.227 38.460 0.012 0.000 1.293 9 Y HN 0.522 nan 8.280 nan 0.000 0.557 10 R N 0.729 121.416 120.500 0.312 0.000 2.867 10 R HA 0.634 4.979 4.340 0.008 0.000 0.268 10 R C -0.785 175.637 176.300 0.204 0.000 1.014 10 R CA -0.904 55.370 56.100 0.290 0.000 0.946 10 R CB 2.353 32.853 30.300 0.335 0.000 1.208 10 R HN 0.762 nan 8.270 nan 0.000 0.477 11 E N 0.541 120.833 120.200 0.153 0.000 3.245 11 E HA 0.211 4.566 4.350 0.008 0.000 0.225 11 E C 1.157 177.807 176.600 0.083 0.000 1.199 11 E CA 0.097 56.560 56.400 0.105 0.000 1.004 11 E CB 0.357 30.106 29.700 0.081 0.000 3.119 11 E HN 0.734 nan 8.360 nan 0.000 0.560 12 G N 1.571 110.411 108.800 0.066 0.000 3.042 12 G HA2 0.001 3.966 3.960 0.008 0.000 0.212 12 G HA3 0.001 3.966 3.960 0.008 0.000 0.212 12 G C -0.043 174.882 174.900 0.042 0.000 1.166 12 G CA -0.149 44.980 45.100 0.048 0.000 0.767 12 G HN 0.236 nan 8.290 nan 0.000 0.546 13 E N 1.159 121.390 120.200 0.051 0.000 2.384 13 E HA 0.160 4.515 4.350 0.008 0.000 0.266 13 E C -0.630 175.981 176.600 0.018 0.000 1.012 13 E CA -0.244 56.172 56.400 0.027 0.000 0.901 13 E CB 1.128 30.839 29.700 0.018 0.000 0.967 13 E HN -0.182 nan 8.360 nan 0.000 0.435 14 K N 4.043 124.443 120.400 0.000 0.000 2.412 14 K HA 0.093 4.418 4.320 0.008 0.000 0.281 14 K C -1.702 174.891 176.600 -0.011 0.000 1.027 14 K CA -1.784 54.501 56.287 -0.003 0.000 0.989 14 K CB 0.368 32.862 32.500 -0.009 0.000 0.935 14 K HN 0.260 nan 8.250 nan 0.000 0.475 15 P HA -0.207 nan 4.420 nan 0.000 0.216 15 P C 0.732 178.022 177.300 -0.018 0.000 1.150 15 P CA 1.267 64.367 63.100 -0.000 0.000 0.837 15 P CB 0.222 31.930 31.700 0.013 0.000 0.786 16 S N -0.662 115.027 115.700 -0.018 0.000 2.399 16 S HA -0.127 4.348 4.470 0.008 0.000 0.231 16 S C 2.075 176.655 174.600 -0.034 0.000 1.022 16 S CA 1.198 59.385 58.200 -0.022 0.000 0.983 16 S CB -1.377 61.813 63.200 -0.017 0.000 0.803 16 S HN 0.116 nan 8.310 nan 0.000 0.480 17 A N 2.071 124.867 122.820 -0.041 0.000 1.897 17 A HA 0.255 4.580 4.320 0.008 0.000 0.215 17 A C 2.299 179.829 177.584 -0.090 0.000 1.181 17 A CA 1.071 53.074 52.037 -0.056 0.000 0.620 17 A CB -0.818 18.151 19.000 -0.052 0.000 0.821 17 A HN 0.493 nan 8.150 nan 0.000 0.443 18 L N -0.725 120.432 121.223 -0.111 0.000 2.012 18 L HA -0.236 4.109 4.340 0.008 0.000 0.210 18 L C 2.892 179.678 176.870 -0.141 0.000 1.073 18 L CA 1.639 56.366 54.840 -0.188 0.000 0.748 18 L CB -0.525 41.418 42.059 -0.194 0.000 0.891 18 L HN 0.365 nan 8.230 nan 0.000 0.431 19 R N -0.321 120.131 120.500 -0.080 0.000 2.081 19 R HA -0.174 4.171 4.340 0.008 0.000 0.235 19 R C 2.400 178.671 176.300 -0.048 0.000 1.131 19 R CA 1.272 57.341 56.100 -0.052 0.000 0.960 19 R CB -0.371 29.912 30.300 -0.029 0.000 0.856 19 R HN 0.246 nan 8.270 nan 0.000 0.436 20 R N 0.557 121.028 120.500 -0.049 0.000 2.159 20 R HA -0.075 4.270 4.340 0.008 0.000 0.237 20 R C 1.541 177.811 176.300 -0.049 0.000 1.131 20 R CA 1.342 57.418 56.100 -0.041 0.000 0.982 20 R CB -0.018 30.259 30.300 -0.038 0.000 0.868 20 R HN 0.198 nan 8.270 nan 0.000 0.453 21 A N -0.731 122.044 122.820 -0.076 0.000 2.337 21 A HA 0.278 4.603 4.320 0.008 0.000 0.227 21 A C 1.144 178.683 177.584 -0.076 0.000 1.259 21 A CA 0.481 52.466 52.037 -0.087 0.000 0.870 21 A CB -0.104 18.812 19.000 -0.139 0.000 0.927 21 A HN 0.453 nan 8.150 nan 0.000 0.497 22 G N -0.370 108.399 108.800 -0.052 0.000 2.148 22 G HA2 -0.233 3.732 3.960 0.008 0.000 0.254 22 G HA3 -0.233 3.732 3.960 0.008 0.000 0.254 22 G C 0.015 174.905 174.900 -0.017 0.000 0.981 22 G CA 0.517 45.604 45.100 -0.022 0.000 0.670 22 G HN 0.411 nan 8.290 nan 0.000 0.528 23 K N -0.415 119.944 120.400 -0.067 0.000 2.123 23 K HA 0.670 4.995 4.320 0.008 0.000 0.259 23 K C -0.253 176.334 176.600 -0.022 0.000 0.960 23 K CA -1.289 54.965 56.287 -0.055 0.000 0.872 23 K CB 2.113 34.440 32.500 -0.289 0.000 1.079 23 K HN 0.230 nan 8.250 nan 0.000 0.440 24 L N 4.254 125.499 121.223 0.037 0.000 2.255 24 L HA 0.354 4.699 4.340 0.008 0.000 0.289 24 L C -2.519 174.355 176.870 0.008 0.000 1.046 24 L CA -1.913 52.910 54.840 -0.029 0.000 0.816 24 L CB 1.045 43.016 42.059 -0.146 0.000 1.197 24 L HN 0.309 nan 8.230 nan 0.000 0.427 25 P HA 0.294 nan 4.420 nan 0.000 0.267 25 P C -0.337 176.952 177.300 -0.019 0.000 1.205 25 P CA 0.063 63.221 63.100 0.097 0.000 0.765 25 P CB 0.878 32.666 31.700 0.147 0.000 0.828 26 G N 1.969 110.787 108.800 0.030 0.000 3.022 26 G HA2 0.736 4.701 3.960 0.008 0.000 0.284 26 G HA3 0.736 4.701 3.960 0.008 0.000 0.284 26 G C -1.983 172.955 174.900 0.063 0.000 1.375 26 G CA -0.596 44.414 45.100 -0.150 0.000 0.902 26 G HN 0.538 nan 8.290 nan 0.000 0.538 27 L N -0.011 121.259 121.223 0.079 0.000 2.705 27 L HA 0.656 5.001 4.340 0.008 0.000 0.260 27 L C -0.720 176.263 176.870 0.188 0.000 0.921 27 L CA -0.570 54.403 54.840 0.222 0.000 0.948 27 L CB 1.817 44.095 42.059 0.365 0.000 1.427 27 L HN 0.869 nan 8.230 nan 0.000 0.432 28 M N 4.018 123.727 119.600 0.182 0.000 2.528 28 M HA 0.912 5.397 4.480 0.008 0.000 0.321 28 M C -1.445 174.938 176.300 0.137 0.000 1.153 28 M CA -0.476 54.861 55.300 0.062 0.000 0.951 28 M CB 2.100 34.730 32.600 0.050 0.000 1.705 28 M HN 0.604 nan 8.290 nan 0.000 0.451 29 Y N -0.498 119.938 120.300 0.226 0.000 2.814 29 Y HA 0.824 5.378 4.550 0.008 0.000 0.348 29 Y C -1.851 174.217 175.900 0.279 0.000 1.245 29 Y CA -1.561 56.664 58.100 0.210 0.000 1.086 29 Y CB 0.668 39.239 38.460 0.186 0.000 1.373 29 Y HN 1.100 nan 8.280 nan 0.000 0.451 30 N N -1.024 118.000 118.700 0.541 0.000 3.465 30 N HA 0.149 4.894 4.740 0.008 0.000 0.244 30 N C 0.017 175.635 175.510 0.181 0.000 1.454 30 N CA -0.641 52.666 53.050 0.428 0.000 0.865 30 N CB 0.583 39.117 38.487 0.078 0.000 1.439 30 N HN 0.896 nan 8.380 nan 0.000 0.480 31 R N -1.037 119.468 120.500 0.008 0.000 2.185 31 R HA -0.142 4.203 4.340 0.008 0.000 0.247 31 R C 0.239 176.411 176.300 -0.213 0.000 1.159 31 R CA 1.635 57.635 56.100 -0.168 0.000 0.988 31 R CB -0.794 29.308 30.300 -0.330 0.000 0.871 31 R HN 0.614 nan 8.270 nan 0.000 0.458 32 H N 0.309 119.430 119.070 0.086 0.000 2.562 32 H HA 0.255 4.816 4.556 0.008 0.000 0.267 32 H C 0.493 175.863 175.328 0.070 0.000 0.959 32 H CA 0.642 56.727 56.048 0.061 0.000 1.204 32 H CB 0.373 30.157 29.762 0.037 0.000 1.430 32 H HN 0.254 nan 8.280 nan 0.000 0.545 33 L N -2.081 119.254 121.223 0.187 0.000 2.720 33 L HA 0.536 4.881 4.340 0.008 0.000 0.261 33 L C -0.963 176.028 176.870 0.201 0.000 1.046 33 L CA -0.960 53.980 54.840 0.167 0.000 0.886 33 L CB 2.016 44.168 42.059 0.154 0.000 1.493 33 L HN -0.176 nan 8.230 nan 0.000 0.407 34 N N 1.127 119.936 118.700 0.183 0.000 2.812 34 N HA 0.389 5.134 4.740 0.008 0.000 0.262 34 N C -1.811 173.812 175.510 0.188 0.000 1.241 34 N CA -0.426 52.757 53.050 0.222 0.000 0.854 34 N CB 1.675 40.265 38.487 0.173 0.000 1.506 34 N HN 0.695 nan 8.380 nan 0.000 0.576 35 R N 2.325 122.956 120.500 0.218 0.000 2.575 35 R HA 0.368 4.713 4.340 0.008 0.000 0.293 35 R C -0.403 176.038 176.300 0.234 0.000 0.983 35 R CA -0.628 55.605 56.100 0.220 0.000 0.887 35 R CB 1.952 32.424 30.300 0.287 0.000 1.184 35 R HN 0.430 nan 8.270 nan 0.000 0.445 36 K N 1.837 122.370 120.400 0.222 0.000 2.322 36 K HA 0.313 4.638 4.320 0.008 0.000 0.283 36 K C 0.540 177.270 176.600 0.216 0.000 1.042 36 K CA -0.302 56.114 56.287 0.216 0.000 0.958 36 K CB 0.955 33.571 32.500 0.193 0.000 0.984 36 K HN 0.449 nan 8.250 nan 0.000 0.473 37 V N 0.041 120.055 119.914 0.167 0.000 3.105 37 V HA 0.722 4.847 4.120 0.008 0.000 0.311 37 V C -1.474 174.716 176.094 0.160 0.000 1.287 37 V CA -0.994 61.346 62.300 0.068 0.000 1.066 37 V CB 1.424 33.186 31.823 -0.101 0.000 1.105 37 V HN 0.824 nan 8.190 nan 0.000 0.462 38 Y N -0.198 120.148 120.300 0.076 0.000 2.609 38 Y HA 0.925 5.480 4.550 0.008 0.000 0.336 38 Y C -1.072 174.907 175.900 0.131 0.000 1.129 38 Y CA -0.880 57.270 58.100 0.083 0.000 1.040 38 Y CB 1.197 39.701 38.460 0.074 0.000 1.310 38 Y HN 1.237 nan 8.280 nan 0.000 0.460 39 V N -1.305 118.832 119.914 0.372 0.000 3.130 39 V HA 0.528 4.653 4.120 0.008 0.000 0.310 39 V C -0.889 175.411 176.094 0.343 0.000 1.158 39 V CA -0.916 61.572 62.300 0.312 0.000 1.029 39 V CB 2.021 33.972 31.823 0.214 0.000 1.057 39 V HN 1.010 nan 8.190 nan 0.000 0.436 40 D N 0.967 121.551 120.400 0.307 0.000 2.383 40 D HA 0.094 4.739 4.640 0.008 0.000 0.252 40 D C 0.876 177.304 176.300 0.213 0.000 1.166 40 D CA -0.271 53.862 54.000 0.223 0.000 0.879 40 D CB 1.774 42.689 40.800 0.191 0.000 1.164 40 D HN 0.679 nan 8.370 nan 0.000 0.462 41 L N 5.535 126.851 121.223 0.155 0.000 1.990 41 L HA -0.227 4.119 4.340 0.008 0.000 0.213 41 L C 2.149 179.144 176.870 0.207 0.000 1.072 41 L CA 1.728 56.669 54.840 0.168 0.000 0.755 41 L CB -0.598 41.518 42.059 0.096 0.000 0.889 41 L HN 0.441 nan 8.230 nan 0.000 0.432 42 V N -0.137 119.864 119.914 0.145 0.000 2.261 42 V HA -0.313 3.812 4.120 0.008 0.000 0.246 42 V C 2.534 178.709 176.094 0.135 0.000 1.047 42 V CA 2.177 64.551 62.300 0.122 0.000 1.015 42 V CB -0.670 31.205 31.823 0.085 0.000 0.642 42 V HN 0.528 nan 8.190 nan 0.000 0.446 43 E N -0.748 119.543 120.200 0.151 0.000 2.118 43 E HA -0.261 4.094 4.350 0.008 0.000 0.195 43 E C 2.019 178.724 176.600 0.174 0.000 0.992 43 E CA 1.639 58.126 56.400 0.146 0.000 0.804 43 E CB -0.239 29.554 29.700 0.156 0.000 0.741 43 E HN 0.662 nan 8.360 nan 0.000 0.458 44 F N 2.053 122.067 119.950 0.106 0.000 2.146 44 F HA -0.156 4.373 4.527 0.004 0.000 0.298 44 F C 1.887 177.770 175.800 0.138 0.000 1.096 44 F CA 1.838 59.912 58.000 0.124 0.000 1.275 44 F CB -0.211 38.853 39.000 0.107 0.000 1.008 44 F HN -0.100 nan 8.300 nan 0.000 0.480 45 D N 0.300 120.755 120.400 0.092 0.000 2.106 45 D HA -0.278 4.367 4.640 0.008 0.000 0.191 45 D C 2.324 178.581 176.300 -0.072 0.000 0.997 45 D CA 1.978 55.988 54.000 0.016 0.000 0.834 45 D CB -0.331 40.532 40.800 0.105 0.000 0.956 45 D HN 0.306 nan 8.370 nan 0.000 0.448 46 K N -0.237 120.146 120.400 -0.028 0.000 2.044 46 K HA -0.157 4.168 4.320 0.008 0.000 0.210 46 K C 2.053 178.591 176.600 -0.104 0.000 1.049 46 K CA 1.595 57.858 56.287 -0.039 0.000 0.927 46 K CB -0.178 32.327 32.500 0.009 0.000 0.713 46 K HN 0.107 nan 8.250 nan 0.000 0.443 47 V N 0.808 120.648 119.914 -0.123 0.000 2.307 47 V HA -0.204 3.921 4.120 0.008 0.000 0.245 47 V C 2.127 178.032 176.094 -0.314 0.000 1.045 47 V CA 1.658 63.849 62.300 -0.182 0.000 1.024 47 V CB -0.635 31.151 31.823 -0.061 0.000 0.651 47 V HN 0.307 nan 8.190 nan 0.000 0.449 48 F N 1.332 120.911 119.950 -0.617 0.000 2.216 48 F HA -0.136 4.393 4.527 0.004 0.000 0.300 48 F C 2.463 178.051 175.800 -0.354 0.000 1.085 48 F CA 1.449 59.082 58.000 -0.611 0.000 1.326 48 F CB -0.361 38.006 39.000 -1.055 0.000 1.027 48 F HN 0.001 nan 8.300 nan 0.000 0.497 49 R N -0.451 119.826 120.500 -0.370 0.000 2.081 49 R HA -0.167 4.178 4.340 0.008 0.000 0.235 49 R C 2.251 178.356 176.300 -0.325 0.000 1.131 49 R CA 1.606 57.509 56.100 -0.329 0.000 0.960 49 R CB -0.313 29.884 30.300 -0.171 0.000 0.856 49 R HN 0.318 nan 8.270 nan 0.000 0.436 50 Q N -0.416 119.170 119.800 -0.356 0.000 2.062 50 Q HA 0.036 4.381 4.340 0.008 0.000 0.196 50 Q C 2.056 177.799 176.000 -0.429 0.000 0.967 50 Q CA 1.609 57.186 55.803 -0.376 0.000 0.832 50 Q CB -0.137 28.310 28.738 -0.485 0.000 0.899 50 Q HN 0.315 nan 8.270 nan 0.000 0.442 51 A N 0.376 122.813 122.820 -0.638 0.000 1.935 51 A HA 0.056 4.381 4.320 0.008 0.000 0.214 51 A C 1.385 178.903 177.584 -0.110 0.000 1.178 51 A CA 1.179 53.061 52.037 -0.258 0.000 0.640 51 A CB -0.183 18.633 19.000 -0.306 0.000 0.825 51 A HN 0.300 nan 8.150 nan 0.000 0.447 52 S N -1.160 114.264 115.700 -0.461 0.000 3.762 52 S HA -0.284 4.191 4.470 0.008 0.000 0.627 52 S C 0.826 175.318 174.600 -0.179 0.000 2.389 52 S CA 1.821 59.593 58.200 -0.713 0.000 3.978 52 S CB -1.720 61.192 63.200 -0.481 0.000 0.234 52 S HN 1.443 nan 8.310 nan 0.000 0.960 53 I N -0.634 119.738 120.570 -0.330 0.000 3.941 53 I HA 0.443 4.618 4.170 0.008 0.000 0.335 53 I C 1.167 177.164 176.117 -0.200 0.000 1.402 53 I CA -0.170 61.051 61.300 -0.132 0.000 1.112 53 I CB -0.138 37.822 38.000 -0.067 0.000 1.043 53 I HN 0.464 nan 8.210 nan 0.000 0.395 54 H N -0.077 118.977 119.070 -0.026 0.000 2.604 54 H HA 0.353 4.914 4.556 0.008 0.000 0.273 54 H C 0.276 175.426 175.328 -0.296 0.000 0.971 54 H CA 0.381 56.321 56.048 -0.180 0.000 1.249 54 H CB 0.212 29.769 29.762 -0.340 0.000 1.449 54 H HN 0.416 nan 8.280 nan 0.000 0.512 55 H N 0.401 119.611 119.070 0.233 0.000 2.533 55 H HA 0.273 4.834 4.556 0.008 0.000 0.343 55 H C -0.040 175.432 175.328 0.239 0.000 1.160 55 H CA -0.817 55.384 56.048 0.256 0.000 1.218 55 H CB 2.265 32.267 29.762 0.401 0.000 1.566 55 H HN -0.163 nan 8.280 nan 0.000 0.522 56 V N 3.544 123.664 119.914 0.343 0.000 2.555 56 V HA 0.058 4.183 4.120 0.008 0.000 0.286 56 V C 0.776 177.037 176.094 0.278 0.000 1.044 56 V CA 0.055 62.499 62.300 0.241 0.000 1.026 56 V CB 0.144 32.056 31.823 0.148 0.000 0.981 56 V HN 0.462 nan 8.190 nan 0.000 0.480 57 I N 5.372 126.083 120.570 0.235 0.000 2.354 57 I HA 0.298 4.473 4.170 0.008 0.000 0.286 57 I C -0.329 175.845 176.117 0.094 0.000 1.007 57 I CA -0.604 60.826 61.300 0.217 0.000 1.167 57 I CB 1.755 39.914 38.000 0.265 0.000 1.320 57 I HN 0.286 nan 8.210 nan 0.000 0.458 58 V N 7.620 127.566 119.914 0.052 0.000 2.408 58 V HA 0.233 4.358 4.120 0.008 0.000 0.267 58 V C 0.367 176.410 176.094 -0.085 0.000 1.047 58 V CA -0.343 61.942 62.300 -0.024 0.000 0.937 58 V CB 0.956 32.765 31.823 -0.024 0.000 0.999 58 V HN 0.478 nan 8.190 nan 0.000 0.472 59 L N 5.442 126.564 121.223 -0.169 0.000 2.305 59 L HA 0.458 4.803 4.340 0.008 0.000 0.281 59 L C 0.373 177.100 176.870 -0.238 0.000 1.085 59 L CA -0.189 54.490 54.840 -0.267 0.000 0.813 59 L CB 0.833 42.630 42.059 -0.437 0.000 1.157 59 L HN 0.624 nan 8.230 nan 0.000 0.436 60 E N 4.568 124.617 120.200 -0.250 0.000 2.092 60 E HA 0.436 4.791 4.350 0.008 0.000 0.271 60 E C -0.986 175.402 176.600 -0.355 0.000 0.919 60 E CA -0.478 55.780 56.400 -0.236 0.000 0.760 60 E CB 1.697 31.290 29.700 -0.177 0.000 1.106 60 E HN 0.404 nan 8.360 nan 0.000 0.408 61 L N 4.217 125.241 121.223 -0.333 0.000 2.375 61 L HA 0.276 4.621 4.340 0.008 0.000 0.268 61 L C -1.546 175.160 176.870 -0.273 0.000 1.058 61 L CA -1.836 52.748 54.840 -0.427 0.000 0.803 61 L CB 0.781 42.581 42.059 -0.433 0.000 1.212 61 L HN 0.325 nan 8.230 nan 0.000 0.451 62 P HA -0.179 nan 4.420 nan 0.000 0.217 62 P C 0.386 177.678 177.300 -0.013 0.000 1.148 62 P CA 1.088 64.136 63.100 -0.087 0.000 0.828 62 P CB -0.037 31.666 31.700 0.004 0.000 0.783 63 D N -2.049 118.368 120.400 0.029 0.000 2.371 63 D HA 0.053 4.698 4.640 0.008 0.000 0.234 63 D C 1.483 177.786 176.300 0.005 0.000 1.049 63 D CA 0.845 54.870 54.000 0.042 0.000 0.907 63 D CB -1.092 39.761 40.800 0.088 0.000 0.891 63 D HN 0.242 nan 8.370 nan 0.000 0.531 64 G N -0.312 108.472 108.800 -0.027 0.000 2.253 64 G HA2 -0.382 3.583 3.960 0.008 0.000 0.251 64 G HA3 -0.382 3.583 3.960 0.008 0.000 0.251 64 G C 0.198 175.072 174.900 -0.045 0.000 0.998 64 G CA 0.184 45.262 45.100 -0.036 0.000 0.621 64 G HN 0.629 nan 8.290 nan 0.000 0.524 65 Q N 1.015 120.793 119.800 -0.037 0.000 2.337 65 Q HA 0.516 4.861 4.340 0.008 0.000 0.270 65 Q C -0.467 175.487 176.000 -0.077 0.000 1.002 65 Q CA 0.435 56.215 55.803 -0.039 0.000 0.888 65 Q CB 0.307 29.044 28.738 -0.003 0.000 1.222 65 Q HN 0.245 nan 8.270 nan 0.000 0.400 66 S N 4.728 120.386 115.700 -0.069 0.000 2.530 66 S HA 0.471 4.946 4.470 0.008 0.000 0.322 66 S C -0.832 173.722 174.600 -0.076 0.000 1.085 66 S CA -0.641 57.507 58.200 -0.086 0.000 1.096 66 S CB 0.588 63.746 63.200 -0.070 0.000 0.988 66 S HN 0.532 nan 8.310 nan 0.000 0.466 67 L N 5.449 126.612 121.223 -0.099 0.000 2.313 67 L HA 0.514 4.859 4.340 0.008 0.000 0.283 67 L C -2.293 174.528 176.870 -0.082 0.000 1.013 67 L CA -2.357 52.433 54.840 -0.084 0.000 0.816 67 L CB 1.839 43.844 42.059 -0.090 0.000 1.236 67 L HN 0.336 nan 8.230 nan 0.000 0.419 68 P HA 0.181 nan 4.420 nan 0.000 0.282 68 P C -0.644 176.638 177.300 -0.030 0.000 1.262 68 P CA -0.043 63.038 63.100 -0.032 0.000 0.773 68 P CB 1.480 33.165 31.700 -0.025 0.000 0.879 69 T N 1.102 115.667 114.554 0.018 0.000 2.716 69 T HA 0.711 5.066 4.350 0.008 0.000 0.286 69 T C -1.245 173.546 174.700 0.152 0.000 1.052 69 T CA -0.820 61.320 62.100 0.067 0.000 1.024 69 T CB 1.290 70.230 68.868 0.119 0.000 1.349 69 T HN 0.182 nan 8.240 nan 0.000 0.525 70 L N 1.167 122.518 121.223 0.213 0.000 2.470 70 L HA 0.593 4.938 4.340 0.008 0.000 0.268 70 L C -0.661 176.361 176.870 0.253 0.000 0.964 70 L CA -0.711 54.271 54.840 0.237 0.000 0.839 70 L CB 2.191 44.392 42.059 0.235 0.000 1.276 70 L HN 0.763 nan 8.230 nan 0.000 0.403 71 V N 5.500 125.548 119.914 0.225 0.000 2.529 71 V HA 0.180 4.305 4.120 0.008 0.000 0.292 71 V C 1.273 177.406 176.094 0.064 0.000 1.028 71 V CA 0.014 62.358 62.300 0.073 0.000 1.074 71 V CB 0.817 32.702 31.823 0.103 0.000 0.958 71 V HN 0.713 nan 8.190 nan 0.000 0.481 72 R N 2.592 123.082 120.500 -0.016 0.000 2.254 72 R HA 0.258 4.603 4.340 0.008 0.000 0.193 72 R C 0.476 176.780 176.300 0.006 0.000 0.929 72 R CA 0.403 56.516 56.100 0.021 0.000 1.038 72 R CB 0.553 30.857 30.300 0.005 0.000 1.009 72 R HN 0.836 nan 8.270 nan 0.000 0.512 73 Q N -0.528 119.230 119.800 -0.069 0.000 2.479 73 Q HA 0.311 4.656 4.340 0.008 0.000 0.276 73 Q C -1.989 173.914 176.000 -0.162 0.000 0.989 73 Q CA -0.437 55.334 55.803 -0.054 0.000 0.864 73 Q CB 2.596 31.342 28.738 0.013 0.000 1.444 73 Q HN -0.123 nan 8.270 nan 0.000 0.388 74 V N 3.635 123.477 119.914 -0.121 0.000 2.445 74 V HA 0.334 4.459 4.120 0.008 0.000 0.283 74 V C -0.800 175.254 176.094 -0.066 0.000 1.014 74 V CA -0.681 61.508 62.300 -0.186 0.000 0.852 74 V CB 1.549 33.215 31.823 -0.261 0.000 1.021 74 V HN 0.765 nan 8.190 nan 0.000 0.435 75 N N 5.024 123.707 118.700 -0.028 0.000 2.497 75 N HA 0.524 5.269 4.740 0.008 0.000 0.271 75 N C -0.839 174.671 175.510 -0.001 0.000 1.142 75 N CA -0.417 52.637 53.050 0.007 0.000 0.965 75 N CB 1.384 39.892 38.487 0.036 0.000 1.077 75 N HN 0.469 nan 8.380 nan 0.000 0.462 76 L N 1.264 122.491 121.223 0.007 0.000 2.344 76 L HA 0.286 4.631 4.340 0.008 0.000 0.272 76 L C 0.238 177.113 176.870 0.009 0.000 1.035 76 L CA -1.091 53.757 54.840 0.012 0.000 0.807 76 L CB 1.161 43.233 42.059 0.022 0.000 1.237 76 L HN 0.620 nan 8.230 nan 0.000 0.442 77 D N 0.914 121.320 120.400 0.009 0.000 2.399 77 D HA 0.125 4.770 4.640 0.008 0.000 0.241 77 D C -0.405 175.898 176.300 0.004 0.000 1.133 77 D CA -0.550 53.453 54.000 0.005 0.000 0.890 77 D CB 0.730 41.533 40.800 0.006 0.000 1.201 77 D HN 0.106 nan 8.370 nan 0.000 0.432 78 K N 1.280 121.681 120.400 0.000 0.000 2.187 78 K HA 0.106 4.431 4.320 0.008 0.000 0.247 78 K C 0.204 176.805 176.600 0.002 0.000 1.019 78 K CA -0.299 55.988 56.287 0.000 0.000 0.893 78 K CB 0.175 32.673 32.500 -0.003 0.000 1.025 78 K HN 0.880 nan 8.250 nan 0.000 0.500 79 R N 0.769 121.270 120.500 0.002 0.000 2.533 79 R HA -0.270 4.075 4.340 0.008 0.000 0.280 79 R C -0.691 175.612 176.300 0.005 0.000 0.989 79 R CA 0.790 56.892 56.100 0.002 0.000 0.864 79 R CB -1.279 29.022 30.300 0.001 0.000 2.274 79 R HN 0.860 nan 8.270 nan 0.000 0.522 80 R N -0.742 119.762 120.500 0.007 0.000 4.272 80 R HA -0.062 4.283 4.340 0.008 0.000 0.176 80 R C -1.301 175.007 176.300 0.014 0.000 0.619 80 R CA -0.072 56.034 56.100 0.010 0.000 0.633 80 R CB -0.296 30.010 30.300 0.010 0.000 1.335 80 R HN 0.904 nan 8.270 nan 0.000 0.391 81 R N 1.494 122.006 120.500 0.019 0.000 2.502 81 R HA 0.769 5.114 4.340 0.008 0.000 0.298 81 R C -0.892 175.428 176.300 0.034 0.000 1.018 81 R CA -1.044 55.072 56.100 0.026 0.000 0.899 81 R CB 2.545 32.861 30.300 0.028 0.000 1.181 81 R HN 0.702 nan 8.270 nan 0.000 0.444 82 R N 2.968 123.491 120.500 0.038 0.000 2.907 82 R HA 0.215 4.560 4.340 0.008 0.000 0.246 82 R C -3.113 173.209 176.300 0.037 0.000 1.082 82 R CA -1.405 54.724 56.100 0.047 0.000 1.003 82 R CB 2.237 32.560 30.300 0.039 0.000 1.261 82 R HN 0.470 nan 8.270 nan 0.000 0.474 83 P HA -0.001 nan 4.420 nan 0.000 0.265 83 P C -0.426 176.859 177.300 -0.026 0.000 1.193 83 P CA 0.348 63.443 63.100 -0.008 0.000 0.765 83 P CB 0.559 32.246 31.700 -0.021 0.000 0.823 84 E N 1.514 121.698 120.200 -0.026 0.000 2.572 84 E HA 0.074 4.429 4.350 0.008 0.000 0.220 84 E C 0.009 176.633 176.600 0.040 0.000 0.945 84 E CA -0.128 56.272 56.400 -0.000 0.000 1.070 84 E CB 0.505 30.212 29.700 0.012 0.000 1.090 84 E HN 0.495 nan 8.360 nan 0.000 0.506 85 H N -0.386 118.599 119.070 -0.143 0.000 3.094 85 H HA 0.378 4.939 4.556 0.007 0.000 0.335 85 H C -2.225 172.936 175.328 -0.279 0.000 1.254 85 H CA -0.617 55.332 56.048 -0.165 0.000 1.240 85 H CB 2.329 32.034 29.762 -0.096 0.000 1.936 85 H HN 0.016 nan 8.280 nan 0.000 0.536 86 V N 3.506 122.821 119.914 -0.998 0.000 2.760 86 V HA 0.329 4.454 4.120 0.008 0.000 0.309 86 V C -1.366 174.167 176.094 -0.935 0.000 1.077 86 V CA -0.551 61.192 62.300 -0.927 0.000 0.910 86 V CB 2.069 33.161 31.823 -1.218 0.000 1.008 86 V HN 0.781 nan 8.190 nan 0.000 0.424 87 D N 5.545 125.568 120.400 -0.628 0.000 2.233 87 D HA 0.532 5.177 4.640 0.008 0.000 0.240 87 D C -1.042 174.930 176.300 -0.547 0.000 1.074 87 D CA 0.477 54.253 54.000 -0.372 0.000 0.838 87 D CB 1.222 42.001 40.800 -0.035 0.000 1.124 87 D HN 0.400 nan 8.370 nan 0.000 0.475 88 F N 2.199 121.982 119.950 -0.280 0.000 2.426 88 F HA 0.334 4.865 4.527 0.008 0.000 0.348 88 F C -0.142 175.475 175.800 -0.305 0.000 1.124 88 F CA -1.143 56.738 58.000 -0.199 0.000 1.008 88 F CB 0.959 39.875 39.000 -0.140 0.000 1.139 88 F HN 0.207 nan 8.300 nan 0.000 0.452 89 F N 4.905 124.759 119.950 -0.160 0.000 2.390 89 F HA 0.456 4.988 4.527 0.008 0.000 0.361 89 F C -0.301 175.484 175.800 -0.025 0.000 1.124 89 F CA -1.369 56.526 58.000 -0.175 0.000 1.149 89 F CB 0.374 39.358 39.000 -0.027 0.000 1.160 89 F HN 0.082 nan 8.300 nan 0.000 0.501 90 V N 7.911 127.718 119.914 -0.178 0.000 2.446 90 V HA 0.021 4.146 4.120 0.008 0.000 0.276 90 V C 0.578 176.423 176.094 -0.415 0.000 1.030 90 V CA -0.355 61.820 62.300 -0.209 0.000 1.033 90 V CB 0.349 32.126 31.823 -0.077 0.000 0.993 90 V HN 0.513 nan 8.190 nan 0.000 0.477 91 L N 4.921 125.974 121.223 -0.283 0.000 2.416 91 L HA 0.318 4.663 4.340 0.008 0.000 0.272 91 L C 0.771 177.555 176.870 -0.145 0.000 1.161 91 L CA 0.690 55.380 54.840 -0.251 0.000 0.845 91 L CB 1.053 43.039 42.059 -0.121 0.000 1.119 91 L HN 0.800 nan 8.230 nan 0.000 0.464 92 S N 0.351 115.981 115.700 -0.116 0.000 4.094 92 S HA 0.269 4.744 4.470 0.008 0.000 0.236 92 S C 0.312 174.902 174.600 -0.016 0.000 1.056 92 S CA -0.394 57.789 58.200 -0.029 0.000 1.564 92 S CB 0.942 64.172 63.200 0.051 0.000 1.097 92 S HN 0.710 nan 8.310 nan 0.000 0.734 93 D N 0.666 121.075 120.400 0.016 0.000 2.389 93 D HA 0.242 4.887 4.640 0.008 0.000 0.206 93 D C -0.451 175.862 176.300 0.023 0.000 1.055 93 D CA 0.270 54.278 54.000 0.014 0.000 0.856 93 D CB 0.200 41.010 40.800 0.016 0.000 0.957 93 D HN 0.335 nan 8.370 nan 0.000 0.509 94 E N 2.427 122.647 120.200 0.035 0.000 2.392 94 E HA 0.109 4.464 4.350 0.008 0.000 0.264 94 E C -2.096 174.525 176.600 0.035 0.000 1.024 94 E CA -1.179 55.245 56.400 0.041 0.000 0.903 94 E CB 0.497 30.228 29.700 0.052 0.000 0.963 94 E HN 0.114 nan 8.360 nan 0.000 0.432 95 P HA 0.060 nan 4.420 nan 0.000 0.272 95 P C -0.799 176.548 177.300 0.078 0.000 1.230 95 P CA -0.300 62.826 63.100 0.043 0.000 0.788 95 P CB 0.831 32.550 31.700 0.032 0.000 0.949 96 V N -1.991 117.978 119.914 0.091 0.000 3.078 96 V HA 0.549 4.674 4.120 0.008 0.000 0.311 96 V C -0.461 175.693 176.094 0.099 0.000 1.138 96 V CA -1.098 61.300 62.300 0.164 0.000 1.007 96 V CB 2.062 34.055 31.823 0.284 0.000 1.045 96 V HN 0.425 nan 8.190 nan 0.000 0.432 97 E N 3.742 123.990 120.200 0.080 0.000 2.249 97 E HA 0.715 5.070 4.350 0.008 0.000 0.280 97 E C -0.412 176.172 176.600 -0.026 0.000 1.016 97 E CA -0.434 55.957 56.400 -0.016 0.000 0.830 97 E CB 1.770 31.431 29.700 -0.066 0.000 1.081 97 E HN 0.863 nan 8.360 nan 0.000 0.395 98 M N 0.073 119.619 119.600 -0.090 0.000 2.773 98 M HA 0.435 4.920 4.480 0.008 0.000 0.270 98 M C -1.823 174.392 176.300 -0.142 0.000 1.238 98 M CA -0.955 54.314 55.300 -0.053 0.000 0.832 98 M CB 1.541 34.188 32.600 0.078 0.000 1.672 98 M HN 0.306 nan 8.290 nan 0.000 0.480 99 Y N 0.385 120.770 120.300 0.142 0.000 2.342 99 Y HA 0.687 5.243 4.550 0.010 0.000 0.334 99 Y C -0.440 175.597 175.900 0.229 0.000 1.067 99 Y CA -0.646 57.565 58.100 0.185 0.000 1.128 99 Y CB 2.082 40.688 38.460 0.242 0.000 1.200 99 Y HN 0.433 nan 8.280 nan 0.000 0.464 100 V N 5.184 125.228 119.914 0.217 0.000 2.495 100 V HA 0.381 4.506 4.120 0.008 0.000 0.298 100 V C -2.418 173.613 176.094 -0.104 0.000 1.031 100 V CA -2.689 59.621 62.300 0.017 0.000 0.871 100 V CB 1.830 33.653 31.823 0.000 0.000 0.988 100 V HN 0.578 nan 8.190 nan 0.000 0.432 101 P HA 0.161 nan 4.420 nan 0.000 0.267 101 P C -0.648 176.603 177.300 -0.082 0.000 1.205 101 P CA 0.090 63.040 63.100 -0.250 0.000 0.765 101 P CB 0.371 31.909 31.700 -0.270 0.000 0.828 102 L N 4.092 125.255 121.223 -0.100 0.000 2.276 102 L HA 0.366 4.711 4.340 0.008 0.000 0.286 102 L C 1.167 177.861 176.870 -0.294 0.000 1.061 102 L CA -0.353 54.336 54.840 -0.251 0.000 0.807 102 L CB 0.727 42.518 42.059 -0.448 0.000 1.177 102 L HN 0.314 nan 8.230 nan 0.000 0.429 103 R N 4.149 124.489 120.500 -0.267 0.000 2.369 103 R HA 0.314 4.659 4.340 0.008 0.000 0.310 103 R C -0.889 175.268 176.300 -0.238 0.000 1.141 103 R CA -0.598 55.365 56.100 -0.227 0.000 1.116 103 R CB 0.186 30.278 30.300 -0.347 0.000 1.135 103 R HN 0.303 nan 8.270 nan 0.000 0.529 104 F N 2.597 122.524 119.950 -0.038 0.000 2.529 104 F HA 0.158 4.690 4.527 0.008 0.000 0.365 104 F C 0.522 176.298 175.800 -0.040 0.000 1.102 104 F CA 0.138 58.122 58.000 -0.026 0.000 1.271 104 F CB 1.017 40.006 39.000 -0.019 0.000 1.120 104 F HN 0.062 nan 8.300 nan 0.000 0.579 105 V N 2.061 122.056 119.914 0.135 0.000 2.760 105 V HA 0.826 4.951 4.120 0.008 0.000 0.309 105 V C -0.062 176.070 176.094 0.062 0.000 1.077 105 V CA -0.108 62.228 62.300 0.060 0.000 0.910 105 V CB 1.568 33.396 31.823 0.008 0.000 1.008 105 V HN 1.100 nan 8.190 nan 0.000 0.424 106 G N 3.747 112.570 108.800 0.039 0.000 2.712 106 G HA2 -0.088 3.877 3.960 0.008 0.000 0.686 106 G HA3 -0.088 3.877 3.960 0.008 0.000 0.686 106 G C -0.411 174.506 174.900 0.028 0.000 1.321 106 G CA -0.303 44.815 45.100 0.030 0.000 0.813 106 G HN 0.874 nan 8.290 nan 0.000 0.599 107 T N 3.911 118.474 114.554 0.015 0.000 2.753 107 T HA 0.571 4.926 4.350 0.008 0.000 0.297 107 T C -2.082 172.623 174.700 0.007 0.000 0.981 107 T CA -0.668 61.436 62.100 0.006 0.000 0.956 107 T CB 1.537 70.405 68.868 0.000 0.000 0.936 107 T HN 0.528 nan 8.240 nan 0.000 0.463 108 P HA 0.016 nan 4.420 nan 0.000 0.263 108 P C 0.643 177.945 177.300 0.003 0.000 1.168 108 P CA 0.012 63.116 63.100 0.006 0.000 0.759 108 P CB 0.450 32.148 31.700 -0.003 0.000 0.782 109 A N 4.237 127.061 122.820 0.006 0.000 1.940 109 A HA -0.123 4.202 4.320 0.008 0.000 0.219 109 A C 2.332 179.917 177.584 0.001 0.000 1.176 109 A CA 2.142 54.181 52.037 0.004 0.000 0.631 109 A CB -1.634 17.370 19.000 0.007 0.000 0.814 109 A HN 0.640 nan 8.150 nan 0.000 0.446 110 G N -0.866 107.934 108.800 0.000 0.000 2.422 110 G HA2 -0.047 3.918 3.960 0.008 0.000 0.218 110 G HA3 -0.047 3.918 3.960 0.008 0.000 0.218 110 G C 1.456 176.352 174.900 -0.007 0.000 1.140 110 G CA 1.138 46.236 45.100 -0.003 0.000 0.775 110 G HN 0.319 nan 8.290 nan 0.000 0.545 111 V N 0.367 120.275 119.914 -0.010 0.000 2.379 111 V HA -0.081 4.044 4.120 0.008 0.000 0.245 111 V C 2.836 178.924 176.094 -0.010 0.000 1.044 111 V CA 1.588 63.880 62.300 -0.014 0.000 1.036 111 V CB -0.405 31.407 31.823 -0.019 0.000 0.664 111 V HN 0.281 nan 8.190 nan 0.000 0.453 112 R N 0.180 120.676 120.500 -0.007 0.000 2.159 112 R HA -0.077 4.268 4.340 0.008 0.000 0.237 112 R C 1.913 178.210 176.300 -0.005 0.000 1.131 112 R CA 1.297 57.394 56.100 -0.005 0.000 0.982 112 R CB -0.347 29.951 30.300 -0.002 0.000 0.868 112 R HN 0.512 nan 8.270 nan 0.000 0.453 113 A N -0.461 122.357 122.820 -0.004 0.000 2.302 113 A HA 0.285 4.610 4.320 0.008 0.000 0.219 113 A C 1.224 178.805 177.584 -0.005 0.000 1.243 113 A CA 0.647 52.682 52.037 -0.004 0.000 0.856 113 A CB 0.040 19.039 19.000 -0.002 0.000 0.893 113 A HN 0.434 nan 8.150 nan 0.000 0.491 114 G N -1.903 106.892 108.800 -0.007 0.000 2.194 114 G HA2 -0.074 3.891 3.960 0.008 0.000 0.236 114 G HA3 -0.074 3.891 3.960 0.008 0.000 0.236 114 G C 0.823 175.716 174.900 -0.011 0.000 0.987 114 G CA 0.185 45.279 45.100 -0.009 0.000 0.635 114 G HN 1.353 nan 8.290 nan 0.000 0.520 115 G N -0.978 107.815 108.800 -0.012 0.000 2.621 115 G HA2 0.626 4.591 3.960 0.008 0.000 0.271 115 G HA3 0.626 4.591 3.960 0.008 0.000 0.271 115 G C -0.237 174.650 174.900 -0.021 0.000 1.236 115 G CA 0.273 45.364 45.100 -0.014 0.000 0.958 115 G HN 1.058 nan 8.290 nan 0.000 0.512 116 V N -0.037 119.862 119.914 -0.025 0.000 2.680 116 V HA 0.405 4.530 4.120 0.008 0.000 0.309 116 V C -0.401 175.665 176.094 -0.047 0.000 1.052 116 V CA -0.755 61.523 62.300 -0.035 0.000 0.908 116 V CB 1.660 33.462 31.823 -0.035 0.000 1.001 116 V HN 0.681 nan 8.190 nan 0.000 0.431 117 L N 4.029 125.213 121.223 -0.064 0.000 2.292 117 L HA 0.501 4.846 4.340 0.008 0.000 0.284 117 L C -0.127 176.671 176.870 -0.120 0.000 1.065 117 L CA 0.565 55.349 54.840 -0.093 0.000 0.806 117 L CB 1.061 43.052 42.059 -0.114 0.000 1.175 117 L HN 0.731 nan 8.230 nan 0.000 0.431 118 Q N 4.661 124.388 119.800 -0.122 0.000 2.341 118 Q HA 0.331 4.676 4.340 0.008 0.000 0.268 118 Q C -1.036 174.854 176.000 -0.184 0.000 1.013 118 Q CA -0.310 55.417 55.803 -0.127 0.000 0.798 118 Q CB 1.608 30.302 28.738 -0.074 0.000 1.253 118 Q HN 0.583 nan 8.270 nan 0.000 0.457 119 E N 3.668 123.710 120.200 -0.263 0.000 1.998 119 E HA 0.068 4.423 4.350 0.008 0.000 0.257 119 E C 0.869 177.413 176.600 -0.093 0.000 1.038 119 E CA -0.206 55.970 56.400 -0.373 0.000 0.869 119 E CB 0.481 29.762 29.700 -0.698 0.000 1.135 119 E HN 0.559 nan 8.360 nan 0.000 0.430 120 I N 0.834 121.415 120.570 0.018 0.000 2.113 120 I HA -0.238 3.937 4.170 0.008 0.000 0.242 120 I C 0.816 176.958 176.117 0.042 0.000 1.064 120 I CA 1.718 63.059 61.300 0.067 0.000 1.320 120 I CB -1.107 37.006 38.000 0.189 0.000 1.028 120 I HN 0.444 nan 8.210 nan 0.000 0.406 121 H N -0.808 118.341 119.070 0.132 0.000 2.492 121 H HA 0.425 4.986 4.556 0.009 0.000 0.345 121 H C 1.101 176.580 175.328 0.251 0.000 1.136 121 H CA -0.442 55.703 56.048 0.160 0.000 1.202 121 H CB 1.946 31.803 29.762 0.158 0.000 1.524 121 H HN -0.067 nan 8.280 nan 0.000 0.506 122 R N 0.794 121.446 120.500 0.252 0.000 2.225 122 R HA 0.098 4.444 4.340 0.008 0.000 0.194 122 R C -0.656 175.751 176.300 0.178 0.000 0.957 122 R CA 0.453 56.699 56.100 0.244 0.000 1.042 122 R CB 0.692 31.064 30.300 0.120 0.000 1.004 122 R HN 0.596 nan 8.270 nan 0.000 0.509 123 D N -0.555 119.956 120.400 0.184 0.000 2.493 123 D HA 0.324 4.969 4.640 0.008 0.000 0.239 123 D C -1.435 175.037 176.300 0.287 0.000 1.049 123 D CA -0.542 53.565 54.000 0.178 0.000 1.008 123 D CB 2.246 43.168 40.800 0.205 0.000 1.398 123 D HN -0.021 nan 8.370 nan 0.000 0.513 124 I N 0.872 121.605 120.570 0.273 0.000 2.607 124 I HA 0.285 4.460 4.170 0.008 0.000 0.290 124 I C -1.765 174.464 176.117 0.186 0.000 1.129 124 I CA -0.744 60.689 61.300 0.222 0.000 1.042 124 I CB 1.769 39.799 38.000 0.051 0.000 1.242 124 I HN 0.206 nan 8.210 nan 0.000 0.421 125 L N 9.079 130.361 121.223 0.098 0.000 2.418 125 L HA 0.598 4.944 4.340 0.008 0.000 0.274 125 L C -0.465 176.333 176.870 -0.120 0.000 1.135 125 L CA 0.352 55.053 54.840 -0.231 0.000 0.870 125 L CB 0.535 42.390 42.059 -0.339 0.000 1.154 125 L HN 0.495 nan 8.230 nan 0.000 0.462 126 V N 2.230 122.074 119.914 -0.118 0.000 3.141 126 V HA 0.668 4.794 4.120 0.008 0.000 0.312 126 V C -0.810 175.250 176.094 -0.056 0.000 1.157 126 V CA -1.111 61.151 62.300 -0.063 0.000 1.041 126 V CB 1.870 33.671 31.823 -0.036 0.000 1.071 126 V HN 0.790 nan 8.190 nan 0.000 0.441 127 K N 1.085 121.466 120.400 -0.032 0.000 2.323 127 K HA 0.828 5.153 4.320 0.008 0.000 0.259 127 K C -1.870 174.728 176.600 -0.004 0.000 0.947 127 K CA -0.576 55.703 56.287 -0.014 0.000 0.819 127 K CB 1.968 34.462 32.500 -0.010 0.000 1.109 127 K HN 0.994 nan 8.250 nan 0.000 0.429 128 V N 2.318 122.237 119.914 0.008 0.000 3.098 128 V HA 0.280 4.405 4.120 0.008 0.000 0.294 128 V C -1.212 174.892 176.094 0.016 0.000 1.351 128 V CA -0.613 61.691 62.300 0.006 0.000 0.999 128 V CB 2.508 34.330 31.823 -0.003 0.000 1.104 128 V HN 0.917 nan 8.190 nan 0.000 0.438 129 S N 6.100 121.806 115.700 0.010 0.000 2.562 129 S HA 0.257 4.732 4.470 0.008 0.000 0.281 129 S C -1.922 172.683 174.600 0.009 0.000 1.333 129 S CA -0.357 57.849 58.200 0.011 0.000 1.052 129 S CB 1.316 64.519 63.200 0.005 0.000 0.884 129 S HN 0.792 nan 8.310 nan 0.000 0.506 130 P HA -0.111 nan 4.420 nan 0.000 0.218 130 P C 1.453 178.756 177.300 0.005 0.000 1.146 130 P CA 0.806 63.911 63.100 0.008 0.000 0.813 130 P CB 0.168 31.863 31.700 -0.009 0.000 0.778 131 R N -0.231 120.269 120.500 -0.001 0.000 2.127 131 R HA -0.052 4.293 4.340 0.008 0.000 0.238 131 R C 0.805 177.101 176.300 -0.007 0.000 1.134 131 R CA 1.365 57.462 56.100 -0.004 0.000 0.975 131 R CB -0.552 29.744 30.300 -0.006 0.000 0.865 131 R HN 0.156 nan 8.270 nan 0.000 0.447 132 N N -0.184 118.511 118.700 -0.008 0.000 2.338 132 N HA 0.127 4.872 4.740 0.008 0.000 0.251 132 N C -0.709 174.790 175.510 -0.019 0.000 1.199 132 N CA -0.118 52.922 53.050 -0.017 0.000 0.879 132 N CB 0.583 39.058 38.487 -0.021 0.000 1.159 132 N HN 0.148 nan 8.380 nan 0.000 0.514 133 I N 3.428 123.996 120.570 -0.004 0.000 2.662 133 I HA 0.000 4.175 4.170 0.008 0.000 0.285 133 I C -1.474 174.630 176.117 -0.021 0.000 1.161 133 I CA -0.708 60.593 61.300 0.002 0.000 1.415 133 I CB 0.338 38.359 38.000 0.033 0.000 1.385 133 I HN -0.087 nan 8.210 nan 0.000 0.552 134 P HA 0.177 nan 4.420 nan 0.000 0.278 134 P C -0.153 177.080 177.300 -0.113 0.000 1.266 134 P CA -0.371 62.650 63.100 -0.131 0.000 0.807 134 P CB 1.279 32.872 31.700 -0.178 0.000 1.094 135 E N -0.280 119.796 120.200 -0.206 0.000 2.385 135 E HA 0.146 4.501 4.350 0.008 0.000 0.194 135 E C 0.364 177.017 176.600 0.088 0.000 1.013 135 E CA 0.639 57.040 56.400 0.002 0.000 0.866 135 E CB -0.179 29.591 29.700 0.117 0.000 0.832 135 E HN 0.554 nan 8.360 nan 0.000 0.500 136 F N -2.385 117.552 119.950 -0.023 0.000 3.032 136 F HA 0.410 4.942 4.527 0.008 0.000 0.331 136 F C -1.589 174.171 175.800 -0.068 0.000 1.125 136 F CA -1.266 56.693 58.000 -0.068 0.000 0.873 136 F CB 0.635 39.599 39.000 -0.060 0.000 1.374 136 F HN -0.304 nan 8.300 nan 0.000 0.452 137 I N 1.775 122.464 120.570 0.197 0.000 2.448 137 I HA 0.266 4.441 4.170 0.008 0.000 0.281 137 I C -0.473 175.733 176.117 0.149 0.000 1.027 137 I CA -0.470 60.880 61.300 0.083 0.000 1.111 137 I CB 1.652 39.639 38.000 -0.022 0.000 1.236 137 I HN 0.659 nan 8.210 nan 0.000 0.452 138 E N 5.459 125.803 120.200 0.240 0.000 2.384 138 E HA 0.293 4.648 4.350 0.008 0.000 0.266 138 E C -1.225 175.359 176.600 -0.027 0.000 1.012 138 E CA -0.161 56.303 56.400 0.106 0.000 0.901 138 E CB 1.183 30.979 29.700 0.160 0.000 0.967 138 E HN 0.316 nan 8.360 nan 0.000 0.435 139 V N 4.694 124.540 119.914 -0.113 0.000 2.447 139 V HA 0.083 4.208 4.120 0.008 0.000 0.292 139 V C -0.514 175.572 176.094 -0.014 0.000 1.021 139 V CA -0.935 61.297 62.300 -0.113 0.000 0.850 139 V CB 1.565 33.204 31.823 -0.307 0.000 1.005 139 V HN 0.646 nan 8.190 nan 0.000 0.426 140 D N 3.745 124.156 120.400 0.018 0.000 2.336 140 D HA 0.258 4.903 4.640 0.008 0.000 0.249 140 D C 0.777 177.117 176.300 0.066 0.000 1.213 140 D CA -0.037 53.988 54.000 0.042 0.000 0.870 140 D CB 1.872 42.690 40.800 0.029 0.000 1.076 140 D HN 0.448 nan 8.370 nan 0.000 0.483 141 V N 1.408 121.378 119.914 0.093 0.000 3.578 141 V HA 0.068 4.193 4.120 0.008 0.000 0.290 141 V C 1.695 177.821 176.094 0.053 0.000 1.376 141 V CA 0.565 62.921 62.300 0.093 0.000 1.083 141 V CB -0.368 31.540 31.823 0.140 0.000 0.911 141 V HN 0.460 nan 8.190 nan 0.000 0.433 142 S N 1.294 117.020 115.700 0.043 0.000 2.465 142 S HA -0.023 4.452 4.470 0.008 0.000 0.241 142 S C 1.758 176.371 174.600 0.022 0.000 1.000 142 S CA 1.487 59.704 58.200 0.027 0.000 0.964 142 S CB -0.620 62.594 63.200 0.023 0.000 0.763 142 S HN 0.818 nan 8.310 nan 0.000 0.512 143 G N 0.609 109.424 108.800 0.025 0.000 2.838 143 G HA2 0.339 4.304 3.960 0.008 0.000 0.210 143 G HA3 0.339 4.304 3.960 0.008 0.000 0.210 143 G C 0.342 175.254 174.900 0.020 0.000 1.153 143 G CA -0.501 44.612 45.100 0.021 0.000 0.778 143 G HN 0.469 nan 8.290 nan 0.000 0.539 144 L N 1.926 123.162 121.223 0.022 0.000 2.477 144 L HA 0.231 4.576 4.340 0.008 0.000 0.272 144 L C 0.218 177.094 176.870 0.010 0.000 1.157 144 L CA 0.110 54.960 54.840 0.017 0.000 0.889 144 L CB 0.556 42.625 42.059 0.016 0.000 1.158 144 L HN 0.215 nan 8.230 nan 0.000 0.473 145 E N 3.423 123.629 120.200 0.010 0.000 2.239 145 E HA 0.423 4.778 4.350 0.008 0.000 0.261 145 E C -0.276 176.326 176.600 0.004 0.000 1.016 145 E CA -1.081 55.323 56.400 0.006 0.000 0.882 145 E CB 2.019 31.725 29.700 0.009 0.000 1.190 145 E HN 0.431 nan 8.360 nan 0.000 0.415 146 I N 1.341 121.912 120.570 0.001 0.000 2.742 146 I HA -0.060 4.115 4.170 0.008 0.000 0.287 146 I C 1.241 177.361 176.117 0.004 0.000 1.186 146 I CA 1.130 62.429 61.300 -0.000 0.000 1.417 146 I CB -0.353 37.646 38.000 -0.001 0.000 1.377 146 I HN 0.927 nan 8.210 nan 0.000 0.556 147 G N 3.930 112.733 108.800 0.004 0.000 2.176 147 G HA2 -0.198 3.767 3.960 0.008 0.000 0.232 147 G HA3 -0.198 3.767 3.960 0.008 0.000 0.232 147 G C -0.258 174.652 174.900 0.017 0.000 0.986 147 G CA -0.485 44.621 45.100 0.011 0.000 0.643 147 G HN 0.599 nan 8.290 nan 0.000 0.522 148 D N 0.671 121.079 120.400 0.012 0.000 2.175 148 D HA 0.713 5.358 4.640 0.008 0.000 0.248 148 D C -0.017 176.283 176.300 -0.000 0.000 1.047 148 D CA 0.146 54.156 54.000 0.017 0.000 0.883 148 D CB 1.588 42.398 40.800 0.017 0.000 1.180 148 D HN 0.088 nan 8.370 nan 0.000 0.438 149 S N 0.797 116.494 115.700 -0.005 0.000 2.542 149 S HA 0.568 5.043 4.470 0.008 0.000 0.293 149 S C -0.864 173.630 174.600 -0.176 0.000 1.089 149 S CA -0.729 57.408 58.200 -0.106 0.000 0.961 149 S CB 1.302 64.418 63.200 -0.140 0.000 1.062 149 S HN 0.338 nan 8.310 nan 0.000 0.483 150 L N 3.036 124.115 121.223 -0.240 0.000 2.322 150 L HA 0.613 4.958 4.340 0.008 0.000 0.281 150 L C -1.128 175.540 176.870 -0.337 0.000 1.014 150 L CA -0.457 54.288 54.840 -0.158 0.000 0.815 150 L CB 0.909 42.961 42.059 -0.011 0.000 1.247 150 L HN 0.768 nan 8.230 nan 0.000 0.421 151 H N 2.304 121.391 119.070 0.028 0.000 2.615 151 H HA 0.462 5.023 4.556 0.009 0.000 0.346 151 H C 0.795 176.115 175.328 -0.013 0.000 1.200 151 H CA 0.005 56.059 56.048 0.009 0.000 1.264 151 H CB 1.690 31.456 29.762 0.007 0.000 1.699 151 H HN 0.714 nan 8.280 nan 0.000 0.567 152 A N 0.605 123.475 122.820 0.083 0.000 1.948 152 A HA -0.247 4.078 4.320 0.008 0.000 0.220 152 A C 2.265 179.865 177.584 0.026 0.000 1.177 152 A CA 2.280 54.320 52.037 0.006 0.000 0.636 152 A CB -1.227 17.756 19.000 -0.028 0.000 0.815 152 A HN 0.741 nan 8.150 nan 0.000 0.449 153 S N -0.216 115.517 115.700 0.055 0.000 2.442 153 S HA -0.160 4.315 4.470 0.008 0.000 0.236 153 S C 1.085 175.708 174.600 0.038 0.000 1.007 153 S CA 1.422 59.643 58.200 0.035 0.000 0.965 153 S CB -0.425 62.790 63.200 0.026 0.000 0.773 153 S HN 0.532 nan 8.310 nan 0.000 0.504 154 D N 1.168 121.605 120.400 0.061 0.000 2.355 154 D HA 0.215 4.860 4.640 0.008 0.000 0.218 154 D C 0.345 176.658 176.300 0.022 0.000 1.004 154 D CA 0.119 54.148 54.000 0.050 0.000 0.880 154 D CB -0.170 40.673 40.800 0.072 0.000 0.911 154 D HN 0.443 nan 8.370 nan 0.000 0.528 155 L N 1.124 122.352 121.223 0.008 0.000 2.416 155 L HA 0.091 4.436 4.340 0.008 0.000 0.272 155 L C 0.760 177.624 176.870 -0.009 0.000 1.161 155 L CA 0.208 55.041 54.840 -0.012 0.000 0.845 155 L CB 0.594 42.637 42.059 -0.028 0.000 1.119 155 L HN -0.398 nan 8.230 nan 0.000 0.464 156 K N 5.421 125.814 120.400 -0.011 0.000 2.257 156 K HA 0.383 4.708 4.320 0.008 0.000 0.270 156 K C -0.748 175.842 176.600 -0.017 0.000 1.098 156 K CA -0.265 56.017 56.287 -0.008 0.000 0.943 156 K CB 0.472 32.971 32.500 -0.001 0.000 1.316 156 K HN 0.440 nan 8.250 nan 0.000 0.447 157 L N 4.210 125.420 121.223 -0.022 0.000 2.397 157 L HA 0.243 4.588 4.340 0.008 0.000 0.271 157 L C -1.787 175.060 176.870 -0.038 0.000 1.148 157 L CA -2.009 52.811 54.840 -0.032 0.000 0.825 157 L CB -0.163 41.879 42.059 -0.029 0.000 1.117 157 L HN 0.299 nan 8.230 nan 0.000 0.456 158 P HA 0.191 nan 4.420 nan 0.000 0.273 158 P C -2.525 174.746 177.300 -0.048 0.000 1.250 158 P CA -1.114 61.946 63.100 -0.066 0.000 0.793 158 P CB -0.233 31.404 31.700 -0.104 0.000 1.011 159 P HA 0.134 nan 4.420 nan 0.000 0.267 159 P C 0.741 178.023 177.300 -0.030 0.000 1.209 159 P CA 1.053 64.134 63.100 -0.031 0.000 0.763 159 P CB -0.050 31.633 31.700 -0.029 0.000 0.816 160 G N 1.575 110.362 108.800 -0.023 0.000 2.143 160 G HA2 -0.181 3.784 3.960 0.008 0.000 0.249 160 G HA3 -0.181 3.784 3.960 0.008 0.000 0.249 160 G C -0.063 174.826 174.900 -0.020 0.000 0.981 160 G CA -0.265 44.824 45.100 -0.019 0.000 0.665 160 G HN 0.526 nan 8.290 nan 0.000 0.528 161 V N 1.323 121.222 119.914 -0.025 0.000 2.448 161 V HA 0.680 4.805 4.120 0.008 0.000 0.295 161 V C 0.109 176.190 176.094 -0.023 0.000 1.025 161 V CA -0.093 62.191 62.300 -0.026 0.000 0.859 161 V CB 1.629 33.429 31.823 -0.039 0.000 0.988 161 V HN 0.606 nan 8.190 nan 0.000 0.431 162 E N 4.946 125.134 120.200 -0.020 0.000 2.317 162 E HA 0.647 5.002 4.350 0.008 0.000 0.270 162 E C -1.139 175.448 176.600 -0.022 0.000 0.885 162 E CA -1.059 55.330 56.400 -0.018 0.000 0.760 162 E CB 2.046 31.738 29.700 -0.013 0.000 1.227 162 E HN 0.451 nan 8.360 nan 0.000 0.434 163 L N 1.542 122.752 121.223 -0.021 0.000 2.559 163 L HA 0.117 4.462 4.340 0.008 0.000 0.282 163 L C 0.672 177.527 176.870 -0.025 0.000 1.232 163 L CA 0.402 55.228 54.840 -0.024 0.000 0.885 163 L CB 0.358 42.406 42.059 -0.019 0.000 1.131 163 L HN 0.901 nan 8.230 nan 0.000 0.498 164 A N 4.094 126.893 122.820 -0.035 0.000 2.594 164 A HA 0.546 4.871 4.320 0.008 0.000 0.287 164 A C -0.161 177.406 177.584 -0.030 0.000 1.227 164 A CA -0.180 51.833 52.037 -0.040 0.000 0.952 164 A CB 0.323 19.280 19.000 -0.071 0.000 1.161 164 A HN 0.401 nan 8.150 nan 0.000 0.524 165 V N -0.671 119.233 119.914 -0.016 0.000 3.007 165 V HA 0.443 4.568 4.120 0.008 0.000 0.311 165 V C 0.583 176.679 176.094 0.002 0.000 1.120 165 V CA -0.821 61.480 62.300 0.002 0.000 0.980 165 V CB 1.861 33.685 31.823 0.003 0.000 1.033 165 V HN 0.306 nan 8.190 nan 0.000 0.429 166 S N 3.019 118.728 115.700 0.016 0.000 2.558 166 S HA 0.089 4.564 4.470 0.008 0.000 0.293 166 S C -1.420 173.186 174.600 0.010 0.000 1.292 166 S CA -0.308 57.901 58.200 0.015 0.000 1.063 166 S CB 0.849 64.066 63.200 0.028 0.000 0.831 166 S HN 0.617 nan 8.310 nan 0.000 0.499 167 P HA -0.041 nan 4.420 nan 0.000 0.218 167 P C 0.719 178.028 177.300 0.016 0.000 1.148 167 P CA 0.908 64.011 63.100 0.004 0.000 0.822 167 P CB 0.143 31.838 31.700 -0.008 0.000 0.784 168 E N -0.881 119.322 120.200 0.005 0.000 2.502 168 E HA -0.028 4.327 4.350 0.008 0.000 0.194 168 E C 0.399 177.079 176.600 0.134 0.000 1.062 168 E CA 0.222 56.621 56.400 -0.001 0.000 0.867 168 E CB -0.733 28.944 29.700 -0.038 0.000 0.888 168 E HN 0.167 nan 8.360 nan 0.000 0.510 169 E N 1.090 121.349 120.200 0.097 0.000 2.491 169 E HA -0.029 4.326 4.350 0.008 0.000 0.250 169 E C -0.567 176.098 176.600 0.109 0.000 1.061 169 E CA 0.292 56.744 56.400 0.086 0.000 0.942 169 E CB 0.300 29.985 29.700 -0.025 0.000 0.957 169 E HN -0.000 nan 8.360 nan 0.000 0.480 170 T N 5.913 120.566 114.554 0.164 0.000 2.817 170 T HA 0.049 4.404 4.350 0.008 0.000 0.295 170 T C 1.648 176.370 174.700 0.037 0.000 0.958 170 T CA -0.407 61.709 62.100 0.027 0.000 1.157 170 T CB 0.372 69.261 68.868 0.036 0.000 0.898 170 T HN 0.313 nan 8.240 nan 0.000 0.536 171 I N 1.785 122.338 120.570 -0.029 0.000 2.585 171 I HA 0.290 4.465 4.170 0.008 0.000 0.254 171 I C 1.293 177.531 176.117 0.203 0.000 1.129 171 I CA 0.580 61.934 61.300 0.090 0.000 1.455 171 I CB -0.905 37.127 38.000 0.052 0.000 1.111 171 I HN 0.657 nan 8.210 nan 0.000 0.433 172 A N -0.058 122.808 122.820 0.077 0.000 2.608 172 A HA 0.833 5.158 4.320 0.008 0.000 0.292 172 A C -1.481 176.081 177.584 -0.036 0.000 1.066 172 A CA 0.038 52.099 52.037 0.039 0.000 0.676 172 A CB 1.335 20.399 19.000 0.106 0.000 1.277 172 A HN 0.171 nan 8.150 nan 0.000 0.413 173 A N -0.026 122.766 122.820 -0.047 0.000 2.594 173 A HA 0.744 5.069 4.320 0.008 0.000 0.295 173 A C -1.502 176.056 177.584 -0.043 0.000 1.071 173 A CA -0.447 51.564 52.037 -0.044 0.000 0.685 173 A CB 1.422 20.401 19.000 -0.036 0.000 1.285 173 A HN 1.679 nan 8.150 nan 0.000 0.405 174 V N 2.051 121.948 119.914 -0.029 0.000 2.384 174 V HA 0.572 4.697 4.120 0.008 0.000 0.287 174 V C 0.212 176.294 176.094 -0.019 0.000 1.020 174 V CA -0.397 61.887 62.300 -0.028 0.000 0.850 174 V CB 1.091 32.902 31.823 -0.020 0.000 0.987 174 V HN 1.152 nan 8.190 nan 0.000 0.436 175 V N 3.894 123.795 119.914 -0.022 0.000 2.975 175 V HA 0.771 4.896 4.120 0.008 0.000 0.318 175 V C -2.430 173.655 176.094 -0.014 0.000 1.077 175 V CA -2.593 59.698 62.300 -0.015 0.000 1.000 175 V CB 1.788 33.601 31.823 -0.017 0.000 1.066 175 V HN 0.663 nan 8.190 nan 0.000 0.452 176 P HA 0.323 nan 4.420 nan 0.000 0.274 176 P C -2.680 174.614 177.300 -0.011 0.000 1.231 176 P CA -1.332 61.763 63.100 -0.008 0.000 0.790 176 P CB 0.153 31.850 31.700 -0.005 0.000 0.951 177 P HA 0.056 nan 4.420 nan 0.000 0.272 177 P C 0.093 177.387 177.300 -0.010 0.000 1.230 177 P CA 0.006 63.099 63.100 -0.012 0.000 0.788 177 P CB 0.492 32.185 31.700 -0.011 0.000 0.949 178 E N 1.895 122.088 120.200 -0.011 0.000 2.271 178 E HA 0.025 4.380 4.350 0.008 0.000 0.255 178 E C -0.866 175.730 176.600 -0.007 0.000 1.177 178 E CA 0.736 57.130 56.400 -0.009 0.000 0.946 178 E CB -0.578 29.116 29.700 -0.010 0.000 1.009 178 E HN 0.225 nan 8.360 nan 0.000 0.451 179 D N 3.968 124.364 120.400 -0.006 0.000 2.363 179 D HA 0.151 4.796 4.640 0.008 0.000 0.258 179 D C 1.014 177.312 176.300 -0.004 0.000 1.259 179 D CA -0.585 53.413 54.000 -0.005 0.000 0.921 179 D CB 0.941 41.738 40.800 -0.004 0.000 1.201 179 D HN 0.150 nan 8.370 nan 0.000 0.524 180 V N 1.296 121.208 119.914 -0.004 0.000 0.516 180 V HA -0.469 3.656 4.120 0.008 0.000 0.092 180 V C 1.728 177.820 176.094 -0.003 0.000 2.243 180 V CA 2.290 64.589 62.300 -0.003 0.000 3.573 180 V CB -0.974 30.848 31.823 -0.002 0.000 0.862 180 V HN 0.572 nan 8.190 nan 0.000 0.902 181 E N -0.651 119.548 120.200 -0.003 0.000 3.671 181 E HA -0.430 3.925 4.350 0.008 0.000 0.402 181 E C 1.376 177.975 176.600 -0.001 0.000 1.493 181 E CA 2.571 58.969 56.400 -0.002 0.000 1.548 181 E CB -1.493 28.204 29.700 -0.004 0.000 1.459 181 E HN 0.781 nan 8.360 nan 0.000 0.351 182 K N 0.560 120.959 120.400 -0.002 0.000 2.127 182 K HA -0.196 4.129 4.320 0.008 0.000 0.212 182 K C 2.226 178.826 176.600 -0.000 0.000 1.050 182 K CA 2.094 58.380 56.287 -0.001 0.000 0.929 182 K CB -0.271 32.228 32.500 -0.002 0.000 0.715 182 K HN 0.163 nan 8.250 nan 0.000 0.457 183 L N -0.103 121.120 121.223 -0.001 0.000 2.044 183 L HA -0.081 4.264 4.340 0.008 0.000 0.205 183 L C 2.544 179.414 176.870 0.000 0.000 1.075 183 L CA 1.722 56.562 54.840 -0.000 0.000 0.747 183 L CB -1.496 40.563 42.059 -0.001 0.000 0.903 183 L HN 0.180 nan 8.230 nan 0.000 0.435 184 A N -0.460 122.360 122.820 0.000 0.000 2.014 184 A HA -0.160 4.165 4.320 0.008 0.000 0.218 184 A C 2.167 179.752 177.584 0.001 0.000 1.163 184 A CA 0.981 53.018 52.037 0.001 0.000 0.652 184 A CB -0.348 18.652 19.000 0.000 0.000 0.808 184 A HN 0.446 nan 8.150 nan 0.000 0.449 185 E N 0.006 120.207 120.200 0.001 0.000 2.110 185 E HA -0.235 4.120 4.350 0.008 0.000 0.193 185 E C 2.034 178.636 176.600 0.003 0.000 0.988 185 E CA 1.445 57.846 56.400 0.002 0.000 0.804 185 E CB -0.139 29.562 29.700 0.002 0.000 0.745 185 E HN 0.955 nan 8.360 nan 0.000 0.458 186 E N 0.547 120.749 120.200 0.002 0.000 2.230 186 E HA -0.025 4.330 4.350 0.008 0.000 0.192 186 E C 2.046 178.647 176.600 0.003 0.000 0.987 186 E CA 0.713 57.115 56.400 0.003 0.000 0.841 186 E CB -0.063 29.638 29.700 0.002 0.000 0.783 186 E HN 0.132 nan 8.360 nan 0.000 0.481 187 A N 1.689 124.510 122.820 0.002 0.000 2.024 187 A HA -0.043 4.282 4.320 0.008 0.000 0.220 187 A C 2.400 179.985 177.584 0.003 0.000 1.164 187 A CA 1.824 53.862 52.037 0.002 0.000 0.643 187 A CB -0.518 18.483 19.000 0.002 0.000 0.806 187 A HN 0.434 nan 8.150 nan 0.000 0.451 188 A N -0.655 122.167 122.820 0.003 0.000 1.984 188 A HA 0.589 4.914 4.320 0.008 0.000 0.214 188 A C 1.634 179.221 177.584 0.005 0.000 1.173 188 A CA 0.935 52.975 52.037 0.004 0.000 0.673 188 A CB -0.797 18.206 19.000 0.005 0.000 0.830 188 A HN 0.945 nan 8.150 nan 0.000 0.453 189 A N 0.000 122.823 122.820 0.005 0.000 2.254 189 A HA 0.000 4.325 4.320 0.008 0.000 0.244 189 A CA 0.000 52.040 52.037 0.005 0.000 0.836 189 A CB 0.000 19.003 19.000 0.005 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486