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 2wyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRXXXXXX DATA SEQUENCE XXXFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGMEL 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.384 123.614 121.223 0.012 0.000 2.289 2 L HA 0.843 5.200 4.340 0.028 0.000 0.285 2 L C -0.246 176.635 176.870 0.017 0.000 1.049 2 L CA 0.490 55.340 54.840 0.017 0.000 0.804 2 L CB 1.526 43.599 42.059 0.023 0.000 1.195 2 L HN 0.780 nan 8.230 nan 0.000 0.428 3 T N 2.116 116.680 114.554 0.017 0.000 2.856 3 T HA 0.703 5.070 4.350 0.028 0.000 0.283 3 T C -0.594 174.118 174.700 0.019 0.000 1.008 3 T CA -0.767 61.342 62.100 0.016 0.000 0.997 3 T CB 1.520 70.395 68.868 0.011 0.000 0.992 3 T HN 0.391 nan 8.240 nan 0.000 0.454 4 V N 3.076 123.001 119.914 0.018 0.000 2.313 4 V HA 0.439 4.576 4.120 0.028 0.000 0.278 4 V C -0.607 175.494 176.094 0.012 0.000 1.017 4 V CA -0.639 61.671 62.300 0.018 0.000 0.823 4 V CB 0.993 32.828 31.823 0.021 0.000 1.010 4 V HN 1.025 nan 8.190 nan 0.000 0.443 5 D N 4.861 125.269 120.400 0.013 0.000 2.453 5 D HA 0.402 5.058 4.640 0.028 0.000 0.238 5 D C 0.242 176.555 176.300 0.021 0.000 1.088 5 D CA -0.274 53.733 54.000 0.012 0.000 0.854 5 D CB 1.460 42.265 40.800 0.009 0.000 1.076 5 D HN 0.426 nan 8.370 nan 0.000 0.533 6 L N 2.506 123.745 121.223 0.027 0.000 2.818 6 L HA 0.163 4.520 4.340 0.028 0.000 0.243 6 L C 0.751 177.637 176.870 0.027 0.000 1.185 6 L CA -0.411 54.462 54.840 0.055 0.000 0.988 6 L CB -0.079 42.036 42.059 0.093 0.000 1.292 6 L HN 0.300 nan 8.230 nan 0.000 0.519 7 S N -0.044 115.659 115.700 0.005 0.000 2.558 7 S HA 0.260 4.747 4.470 0.028 0.000 0.293 7 S C 1.414 175.996 174.600 -0.030 0.000 1.292 7 S CA 0.376 58.568 58.200 -0.014 0.000 1.063 7 S CB 1.059 64.252 63.200 -0.012 0.000 0.831 7 S HN 0.605 nan 8.310 nan 0.000 0.499 8 G N 1.644 110.411 108.800 -0.056 0.000 2.205 8 G HA2 -0.227 3.750 3.960 0.028 0.000 0.261 8 G HA3 -0.227 3.750 3.960 0.028 0.000 0.261 8 G C 0.036 174.858 174.900 -0.130 0.000 0.980 8 G CA 0.314 45.364 45.100 -0.083 0.000 0.632 8 G HN 0.746 nan 8.290 nan 0.000 0.533 9 K N 0.440 120.768 120.400 -0.121 0.000 2.098 9 K HA 0.602 4.939 4.320 0.028 0.000 0.261 9 K C 0.006 176.443 176.600 -0.271 0.000 0.987 9 K CA -0.362 55.807 56.287 -0.196 0.000 0.916 9 K CB 1.226 33.687 32.500 -0.065 0.000 1.039 9 K HN 0.068 nan 8.250 nan 0.000 0.455 10 K N 0.927 121.087 120.400 -0.401 0.000 2.376 10 K HA 0.541 4.878 4.320 0.028 0.000 0.257 10 K C -0.823 175.636 176.600 -0.235 0.000 0.939 10 K CA -0.664 55.318 56.287 -0.510 0.000 0.809 10 K CB 2.111 34.196 32.500 -0.691 0.000 1.121 10 K HN 0.702 nan 8.250 nan 0.000 0.425 11 A N 2.883 125.690 122.820 -0.021 0.000 2.365 11 A HA 0.698 5.035 4.320 0.028 0.000 0.318 11 A C -1.352 176.389 177.584 0.263 0.000 1.091 11 A CA -0.734 51.408 52.037 0.176 0.000 0.763 11 A CB 1.070 20.210 19.000 0.233 0.000 1.248 11 A HN 0.540 nan 8.150 nan 0.000 0.442 12 L N 2.927 124.280 121.223 0.217 0.000 2.305 12 L HA 0.706 5.063 4.340 0.028 0.000 0.284 12 L C -1.164 175.784 176.870 0.129 0.000 1.013 12 L CA -0.271 54.666 54.840 0.160 0.000 0.819 12 L CB 1.685 43.782 42.059 0.063 0.000 1.227 12 L HN 0.388 nan 8.230 nan 0.000 0.417 13 V N 6.549 126.529 119.914 0.111 0.000 2.378 13 V HA 0.528 4.664 4.120 0.028 0.000 0.288 13 V C 0.029 176.167 176.094 0.073 0.000 1.016 13 V CA -0.426 61.928 62.300 0.089 0.000 0.840 13 V CB 1.387 33.253 31.823 0.072 0.000 0.994 13 V HN 0.790 nan 8.190 nan 0.000 0.431 14 M N 3.112 122.744 119.600 0.053 0.000 2.456 14 M HA 0.665 5.162 4.480 0.028 0.000 0.324 14 M C 0.966 177.252 176.300 -0.023 0.000 1.124 14 M CA -0.171 55.141 55.300 0.020 0.000 0.959 14 M CB 1.977 34.589 32.600 0.020 0.000 1.692 14 M HN 0.859 nan 8.290 nan 0.000 0.444 15 G N 1.524 110.315 108.800 -0.014 0.000 2.157 15 G HA2 -0.160 3.817 3.960 0.028 0.000 0.239 15 G HA3 -0.160 3.817 3.960 0.028 0.000 0.239 15 G C -0.331 174.584 174.900 0.025 0.000 0.982 15 G CA -0.447 44.638 45.100 -0.025 0.000 0.650 15 G HN 0.566 nan 8.290 nan 0.000 0.527 16 V N 2.027 121.978 119.914 0.063 0.000 2.408 16 V HA 0.538 4.675 4.120 0.028 0.000 0.267 16 V C 1.455 177.603 176.094 0.090 0.000 1.047 16 V CA 1.003 63.363 62.300 0.100 0.000 0.937 16 V CB 1.083 33.002 31.823 0.160 0.000 0.999 16 V HN 0.711 nan 8.190 nan 0.000 0.472 17 T N 0.366 114.959 114.554 0.065 0.000 2.975 17 T HA 0.243 4.610 4.350 0.028 0.000 0.257 17 T C 0.345 175.050 174.700 0.009 0.000 1.003 17 T CA 0.148 62.274 62.100 0.042 0.000 0.932 17 T CB 0.015 68.905 68.868 0.036 0.000 1.087 17 T HN 0.721 nan 8.240 nan 0.000 0.512 18 N N -0.495 118.197 118.700 -0.012 0.000 3.020 18 N HA 0.244 5.001 4.740 0.028 0.000 0.248 18 N C 0.077 175.458 175.510 -0.215 0.000 1.480 18 N CA -0.920 52.071 53.050 -0.098 0.000 0.874 18 N CB 0.741 39.183 38.487 -0.075 0.000 1.433 18 N HN -0.129 nan 8.380 nan 0.000 0.530 19 Q N -0.836 118.716 119.800 -0.413 0.000 2.435 19 Q HA 0.013 4.369 4.340 0.028 0.000 0.207 19 Q C 1.008 176.790 176.000 -0.364 0.000 0.956 19 Q CA 0.753 56.060 55.803 -0.826 0.000 0.917 19 Q CB -0.009 28.242 28.738 -0.811 0.000 0.997 19 Q HN 0.611 nan 8.270 nan 0.000 0.497 20 R N -0.554 119.846 120.500 -0.166 0.000 2.299 20 R HA 0.137 4.494 4.340 0.028 0.000 0.197 20 R C 0.915 177.222 176.300 0.012 0.000 0.971 20 R CA 0.074 56.141 56.100 -0.055 0.000 1.030 20 R CB -0.008 30.265 30.300 -0.045 0.000 0.932 20 R HN -0.154 nan 8.270 nan 0.000 0.477 21 S N 0.949 116.670 115.700 0.036 0.000 2.563 21 S HA -0.004 4.482 4.470 0.028 0.000 0.294 21 S C 1.307 175.980 174.600 0.122 0.000 1.279 21 S CA -0.419 57.833 58.200 0.088 0.000 1.069 21 S CB 0.402 63.677 63.200 0.125 0.000 0.828 21 S HN 0.388 nan 8.310 nan 0.000 0.497 22 L N 4.998 126.271 121.223 0.084 0.000 2.131 22 L HA -0.021 4.336 4.340 0.028 0.000 0.210 22 L C 2.714 179.636 176.870 0.087 0.000 1.092 22 L CA 1.273 56.160 54.840 0.078 0.000 0.759 22 L CB -1.066 41.026 42.059 0.054 0.000 0.903 22 L HN 0.893 nan 8.230 nan 0.000 0.435 23 G N -0.162 108.692 108.800 0.091 0.000 2.442 23 G HA2 -0.335 3.642 3.960 0.028 0.000 0.219 23 G HA3 -0.335 3.642 3.960 0.028 0.000 0.219 23 G C 1.498 176.455 174.900 0.096 0.000 1.141 23 G CA 0.590 45.740 45.100 0.082 0.000 0.763 23 G HN 0.311 nan 8.290 nan 0.000 0.554 24 F N 2.278 122.239 119.950 0.019 0.000 2.134 24 F HA 0.071 4.616 4.527 0.029 0.000 0.299 24 F C 2.830 178.639 175.800 0.015 0.000 1.097 24 F CA 1.320 59.331 58.000 0.018 0.000 1.264 24 F CB -0.171 38.836 39.000 0.013 0.000 1.001 24 F HN 0.231 nan 8.300 nan 0.000 0.479 25 A N 0.755 123.682 122.820 0.177 0.000 1.917 25 A HA -0.210 4.127 4.320 0.028 0.000 0.219 25 A C 2.260 179.828 177.584 -0.027 0.000 1.182 25 A CA 2.218 54.304 52.037 0.082 0.000 0.633 25 A CB -1.243 17.812 19.000 0.091 0.000 0.819 25 A HN 0.515 nan 8.150 nan 0.000 0.448 26 I N -0.527 120.029 120.570 -0.024 0.000 2.252 26 I HA -0.219 3.968 4.170 0.028 0.000 0.245 26 I C 2.961 179.024 176.117 -0.089 0.000 1.102 26 I CA 0.900 62.174 61.300 -0.042 0.000 1.385 26 I CB -0.386 37.605 38.000 -0.015 0.000 1.064 26 I HN 0.351 nan 8.210 nan 0.000 0.414 27 A N 0.950 123.689 122.820 -0.135 0.000 1.908 27 A HA -0.197 4.140 4.320 0.028 0.000 0.218 27 A C 2.550 179.991 177.584 -0.238 0.000 1.181 27 A CA 1.979 53.909 52.037 -0.179 0.000 0.627 27 A CB -0.810 18.051 19.000 -0.232 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.445 28 A N -0.340 122.273 122.820 -0.345 0.000 1.877 28 A HA -0.140 4.197 4.320 0.028 0.000 0.216 28 A C 2.102 179.609 177.584 -0.129 0.000 1.186 28 A CA 1.738 53.607 52.037 -0.279 0.000 0.620 28 A CB -0.345 18.500 19.000 -0.259 0.000 0.822 28 A HN 0.374 nan 8.150 nan 0.000 0.443 29 K N -0.159 120.184 120.400 -0.095 0.000 2.097 29 K HA -0.014 4.323 4.320 0.028 0.000 0.205 29 K C 1.922 178.487 176.600 -0.057 0.000 1.050 29 K CA 0.982 57.235 56.287 -0.057 0.000 0.938 29 K CB -0.638 31.839 32.500 -0.039 0.000 0.718 29 K HN 0.543 nan 8.250 nan 0.000 0.442 30 L N 1.110 122.292 121.223 -0.070 0.000 2.017 30 L HA -0.203 4.154 4.340 0.028 0.000 0.208 30 L C 2.469 179.321 176.870 -0.030 0.000 1.073 30 L CA 1.246 56.056 54.840 -0.050 0.000 0.745 30 L CB -0.420 41.620 42.059 -0.033 0.000 0.894 30 L HN 0.050 nan 8.230 nan 0.000 0.432 31 K N 0.463 120.834 120.400 -0.047 0.000 2.044 31 K HA -0.213 4.124 4.320 0.028 0.000 0.210 31 K C 1.954 178.538 176.600 -0.027 0.000 1.049 31 K CA 1.614 57.878 56.287 -0.038 0.000 0.927 31 K CB -0.413 32.051 32.500 -0.059 0.000 0.713 31 K HN 0.428 nan 8.250 nan 0.000 0.443 32 E N 0.085 120.266 120.200 -0.032 0.000 2.110 32 E HA -0.136 4.231 4.350 0.028 0.000 0.193 32 E C 1.767 178.360 176.600 -0.012 0.000 0.988 32 E CA 1.091 57.480 56.400 -0.019 0.000 0.804 32 E CB -0.074 29.614 29.700 -0.019 0.000 0.745 32 E HN 0.312 nan 8.360 nan 0.000 0.458 33 A N -0.124 122.687 122.820 -0.014 0.000 2.167 33 A HA 0.181 4.518 4.320 0.028 0.000 0.214 33 A C 1.765 179.349 177.584 0.001 0.000 1.151 33 A CA 1.085 53.118 52.037 -0.006 0.000 0.735 33 A CB -0.041 18.952 19.000 -0.012 0.000 0.802 33 A HN 0.372 nan 8.150 nan 0.000 0.467 34 G N -2.727 106.072 108.800 -0.002 0.000 2.205 34 G HA2 0.214 4.191 3.960 0.028 0.000 0.180 34 G HA3 0.214 4.191 3.960 0.028 0.000 0.180 34 G C 0.366 175.263 174.900 -0.005 0.000 1.004 34 G CA 0.091 45.190 45.100 -0.002 0.000 0.670 34 G HN 1.376 nan 8.290 nan 0.000 0.496 35 A N 0.076 122.900 122.820 0.007 0.000 2.332 35 A HA 0.676 5.013 4.320 0.028 0.000 0.258 35 A C 0.319 177.884 177.584 -0.031 0.000 1.087 35 A CA -0.062 51.976 52.037 0.002 0.000 0.802 35 A CB 0.510 19.557 19.000 0.078 0.000 1.042 35 A HN 0.188 nan 8.150 nan 0.000 0.489 36 E N 0.124 120.266 120.200 -0.096 0.000 2.231 36 E HA 0.494 4.861 4.350 0.028 0.000 0.277 36 E C -1.069 175.508 176.600 -0.039 0.000 0.999 36 E CA -0.297 56.049 56.400 -0.090 0.000 0.827 36 E CB 1.736 31.315 29.700 -0.201 0.000 1.101 36 E HN 0.302 nan 8.360 nan 0.000 0.393 37 V N 1.424 121.408 119.914 0.118 0.000 2.604 37 V HA 0.631 4.768 4.120 0.028 0.000 0.305 37 V C -0.299 176.001 176.094 0.344 0.000 1.043 37 V CA -0.848 61.572 62.300 0.199 0.000 0.888 37 V CB 1.842 33.719 31.823 0.089 0.000 0.995 37 V HN 0.749 nan 8.190 nan 0.000 0.429 38 A N 5.374 128.427 122.820 0.388 0.000 2.330 38 A HA 0.909 5.246 4.320 0.028 0.000 0.327 38 A C -1.021 176.682 177.584 0.198 0.000 1.155 38 A CA -0.541 51.663 52.037 0.278 0.000 0.803 38 A CB 0.911 20.065 19.000 0.257 0.000 1.208 38 A HN 0.779 nan 8.150 nan 0.000 0.477 39 L N 2.417 123.740 121.223 0.167 0.000 2.322 39 L HA 0.466 4.823 4.340 0.028 0.000 0.281 39 L C 0.612 177.599 176.870 0.196 0.000 1.014 39 L CA -0.600 54.331 54.840 0.152 0.000 0.815 39 L CB 2.099 44.238 42.059 0.133 0.000 1.247 39 L HN 0.867 nan 8.230 nan 0.000 0.421 40 S N 1.790 117.579 115.700 0.148 0.000 2.601 40 S HA 0.631 5.118 4.470 0.028 0.000 0.271 40 S C -0.791 173.919 174.600 0.185 0.000 1.305 40 S CA -0.494 57.777 58.200 0.118 0.000 1.022 40 S CB 1.153 64.358 63.200 0.009 0.000 0.940 40 S HN 0.482 nan 8.310 nan 0.000 0.525 41 Y N -1.371 118.943 120.300 0.024 0.000 2.562 41 Y HA 0.520 5.086 4.550 0.028 0.000 0.345 41 Y C 0.854 176.755 175.900 0.001 0.000 1.045 41 Y CA -1.274 56.831 58.100 0.008 0.000 1.028 41 Y CB 1.250 39.711 38.460 0.002 0.000 1.297 41 Y HN 0.649 nan 8.280 nan 0.000 0.463 42 Q N 1.797 121.624 119.800 0.045 0.000 2.123 42 Q HA 0.388 4.745 4.340 0.028 0.000 0.199 42 Q C -0.247 175.707 176.000 -0.076 0.000 0.966 42 Q CA 1.328 57.103 55.803 -0.047 0.000 0.845 42 Q CB 0.159 28.885 28.738 -0.020 0.000 0.907 42 Q HN 0.896 nan 8.270 nan 0.000 0.439 43 A N -0.636 122.203 122.820 0.033 0.000 2.608 43 A HA 0.271 4.608 4.320 0.028 0.000 0.292 43 A C -0.356 177.355 177.584 0.212 0.000 1.066 43 A CA -0.440 51.627 52.037 0.048 0.000 0.676 43 A CB 1.057 20.074 19.000 0.029 0.000 1.277 43 A HN 0.110 nan 8.150 nan 0.000 0.413 44 E N 0.572 120.871 120.200 0.165 0.000 2.153 44 E HA -0.187 4.180 4.350 0.028 0.000 0.194 44 E C 1.945 178.621 176.600 0.127 0.000 0.988 44 E CA 2.002 58.533 56.400 0.219 0.000 0.811 44 E CB -0.170 29.604 29.700 0.123 0.000 0.746 44 E HN 0.626 nan 8.360 nan 0.000 0.466 45 R N 0.031 120.580 120.500 0.082 0.000 2.159 45 R HA -0.108 4.249 4.340 0.028 0.000 0.237 45 R C 1.616 177.934 176.300 0.030 0.000 1.131 45 R CA 1.393 57.518 56.100 0.041 0.000 0.982 45 R CB -0.569 29.749 30.300 0.030 0.000 0.868 45 R HN 0.229 nan 8.270 nan 0.000 0.453 46 L N 0.582 121.846 121.223 0.069 0.000 2.628 46 L HA 0.224 4.581 4.340 0.028 0.000 0.229 46 L C 2.463 179.269 176.870 -0.106 0.000 1.137 46 L CA -0.088 54.773 54.840 0.034 0.000 0.909 46 L CB -0.160 41.964 42.059 0.109 0.000 1.137 46 L HN 0.185 nan 8.230 nan 0.000 0.470 47 R N 1.213 121.594 120.500 -0.197 0.000 2.096 47 R HA -0.125 4.232 4.340 0.028 0.000 0.235 47 R C -0.513 175.589 176.300 -0.329 0.000 1.127 47 R CA 1.300 57.079 56.100 -0.535 0.000 0.968 47 R CB -0.695 29.358 30.300 -0.411 0.000 0.861 47 R HN 0.229 nan 8.270 nan 0.000 0.440 48 P HA -0.159 nan 4.420 nan 0.000 0.215 48 P C 0.679 177.910 177.300 -0.116 0.000 1.153 48 P CA 1.260 64.285 63.100 -0.124 0.000 0.853 48 P CB 0.034 31.688 31.700 -0.077 0.000 0.788 49 E N 0.025 120.163 120.200 -0.103 0.000 2.106 49 E HA -0.113 4.254 4.350 0.028 0.000 0.192 49 E C 1.910 178.460 176.600 -0.084 0.000 0.984 49 E CA 1.372 57.726 56.400 -0.075 0.000 0.806 49 E CB -1.128 28.544 29.700 -0.048 0.000 0.750 49 E HN 0.042 nan 8.360 nan 0.000 0.458 50 A N 0.735 123.466 122.820 -0.147 0.000 1.902 50 A HA -0.203 4.134 4.320 0.028 0.000 0.217 50 A C 2.069 179.577 177.584 -0.127 0.000 1.181 50 A CA 1.701 53.646 52.037 -0.152 0.000 0.623 50 A CB -0.576 18.201 19.000 -0.371 0.000 0.818 50 A HN 0.358 nan 8.150 nan 0.000 0.443 51 E N -0.518 119.582 120.200 -0.166 0.000 2.077 51 E HA -0.215 4.152 4.350 0.028 0.000 0.193 51 E C 2.089 178.657 176.600 -0.054 0.000 0.989 51 E CA 1.399 57.732 56.400 -0.111 0.000 0.800 51 E CB -0.125 29.503 29.700 -0.121 0.000 0.746 51 E HN 0.668 nan 8.360 nan 0.000 0.452 52 K N 0.988 121.357 120.400 -0.051 0.000 2.026 52 K HA -0.157 4.180 4.320 0.028 0.000 0.208 52 K C 2.131 178.738 176.600 0.012 0.000 1.048 52 K CA 0.987 57.258 56.287 -0.027 0.000 0.929 52 K CB -0.054 32.421 32.500 -0.042 0.000 0.713 52 K HN 0.050 nan 8.250 nan 0.000 0.439 53 L N 0.438 121.679 121.223 0.030 0.000 2.046 53 L HA -0.178 4.179 4.340 0.028 0.000 0.208 53 L C 2.646 179.632 176.870 0.193 0.000 1.077 53 L CA 1.305 56.234 54.840 0.147 0.000 0.747 53 L CB -0.622 41.535 42.059 0.164 0.000 0.896 53 L HN 0.289 nan 8.230 nan 0.000 0.432 54 A N -0.243 122.630 122.820 0.089 0.000 1.908 54 A HA -0.274 4.063 4.320 0.028 0.000 0.218 54 A C 2.301 179.920 177.584 0.059 0.000 1.181 54 A CA 1.999 54.073 52.037 0.061 0.000 0.627 54 A CB -0.538 18.469 19.000 0.010 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.445 55 E N -0.253 119.974 120.200 0.045 0.000 2.072 55 E HA -0.087 4.280 4.350 0.028 0.000 0.191 55 E C 2.105 178.748 176.600 0.071 0.000 0.985 55 E CA 0.871 57.295 56.400 0.039 0.000 0.801 55 E CB -0.244 29.465 29.700 0.016 0.000 0.750 55 E HN 0.539 nan 8.360 nan 0.000 0.452 56 A N 0.812 123.701 122.820 0.115 0.000 2.024 56 A HA -0.126 4.211 4.320 0.028 0.000 0.220 56 A C 2.036 179.764 177.584 0.239 0.000 1.164 56 A CA 0.924 53.073 52.037 0.187 0.000 0.643 56 A CB -0.435 18.693 19.000 0.213 0.000 0.806 56 A HN 0.313 nan 8.150 nan 0.000 0.451 57 L N -1.332 119.996 121.223 0.175 0.000 2.599 57 L HA 0.171 4.528 4.340 0.028 0.000 0.230 57 L C 1.624 178.506 176.870 0.021 0.000 1.141 57 L CA 0.523 55.383 54.840 0.034 0.000 0.877 57 L CB -0.155 41.873 42.059 -0.051 0.000 1.009 57 L HN 0.577 nan 8.230 nan 0.000 0.447 58 G N -0.007 108.817 108.800 0.041 0.000 2.137 58 G HA2 -0.077 3.900 3.960 0.028 0.000 0.237 58 G HA3 -0.077 3.900 3.960 0.028 0.000 0.237 58 G C 0.500 175.412 174.900 0.019 0.000 1.002 58 G CA -0.024 45.091 45.100 0.025 0.000 0.702 58 G HN 0.832 nan 8.290 nan 0.000 0.515 59 G N -1.865 106.949 108.800 0.024 0.000 3.187 59 G HA2 0.604 4.581 3.960 0.028 0.000 0.682 59 G HA3 0.604 4.581 3.960 0.028 0.000 0.682 59 G C -0.316 174.603 174.900 0.031 0.000 1.266 59 G CA 0.899 46.012 45.100 0.022 0.000 0.902 59 G HN 2.505 nan 8.290 nan 0.000 0.589 60 A N 1.139 123.979 122.820 0.033 0.000 2.608 60 A HA 0.930 5.267 4.320 0.028 0.000 0.292 60 A C -1.150 176.448 177.584 0.023 0.000 1.066 60 A CA -0.547 51.523 52.037 0.055 0.000 0.676 60 A CB 1.785 20.820 19.000 0.057 0.000 1.277 60 A HN 2.193 nan 8.150 nan 0.000 0.413 61 L N 0.843 122.085 121.223 0.033 0.000 2.334 61 L HA 0.725 5.082 4.340 0.028 0.000 0.277 61 L C -0.776 175.990 176.870 -0.174 0.000 1.075 61 L CA -0.261 54.510 54.840 -0.114 0.000 0.804 61 L CB 0.891 42.874 42.059 -0.127 0.000 1.174 61 L HN 0.603 nan 8.230 nan 0.000 0.438 62 L N 4.546 125.573 121.223 -0.327 0.000 2.334 62 L HA 0.554 4.911 4.340 0.028 0.000 0.276 62 L C -1.252 175.340 176.870 -0.463 0.000 1.014 62 L CA -0.504 54.231 54.840 -0.175 0.000 0.815 62 L CB 1.561 43.593 42.059 -0.044 0.000 1.268 62 L HN 0.462 nan 8.230 nan 0.000 0.428 63 F N 0.713 120.725 119.950 0.103 0.000 2.569 63 F HA 0.465 5.008 4.527 0.028 0.000 0.312 63 F C 0.040 175.612 175.800 -0.379 0.000 1.109 63 F CA -0.669 57.282 58.000 -0.082 0.000 0.919 63 F CB 1.942 40.831 39.000 -0.184 0.000 1.211 63 F HN 0.339 nan 8.300 nan 0.000 0.446 64 R N 2.307 122.557 120.500 -0.418 0.000 2.265 64 R HA 0.821 5.178 4.340 0.028 0.000 0.314 64 R C -1.299 174.791 176.300 -0.350 0.000 1.053 64 R CA -0.202 55.406 56.100 -0.820 0.000 0.931 64 R CB 0.649 30.574 30.300 -0.626 0.000 1.024 64 R HN 0.840 nan 8.270 nan 0.000 0.457 65 A N 3.936 126.570 122.820 -0.311 0.000 2.555 65 A HA 0.193 4.530 4.320 0.028 0.000 0.297 65 A C -1.806 175.708 177.584 -0.117 0.000 1.060 65 A CA -0.883 51.060 52.037 -0.157 0.000 0.710 65 A CB 1.591 20.529 19.000 -0.104 0.000 1.282 65 A HN 0.736 nan 8.150 nan 0.000 0.399 66 D N 2.312 122.667 120.400 -0.076 0.000 2.232 66 D HA 0.303 4.960 4.640 0.028 0.000 0.242 66 D C 1.362 177.653 176.300 -0.016 0.000 1.093 66 D CA 0.178 54.147 54.000 -0.052 0.000 0.845 66 D CB 1.892 42.661 40.800 -0.051 0.000 1.124 66 D HN 0.744 nan 8.370 nan 0.000 0.467 67 V N 2.095 122.008 119.914 -0.002 0.000 3.305 67 V HA -0.087 4.049 4.120 0.028 0.000 0.269 67 V C 1.751 177.886 176.094 0.070 0.000 1.157 67 V CA 1.764 64.088 62.300 0.040 0.000 1.157 67 V CB -1.242 30.612 31.823 0.052 0.000 0.772 67 V HN 0.675 nan 8.190 nan 0.000 0.498 68 T N -2.852 111.730 114.554 0.045 0.000 3.113 68 T HA 0.080 4.447 4.350 0.028 0.000 0.256 68 T C 0.824 175.558 174.700 0.057 0.000 1.131 68 T CA 0.254 62.391 62.100 0.063 0.000 1.074 68 T CB -0.227 68.660 68.868 0.031 0.000 0.944 68 T HN 0.543 nan 8.240 nan 0.000 0.516 69 Q N 1.704 121.529 119.800 0.042 0.000 2.394 69 Q HA 0.302 4.659 4.340 0.028 0.000 0.259 69 Q C -0.207 175.820 176.000 0.045 0.000 1.021 69 Q CA -0.425 55.398 55.803 0.033 0.000 0.805 69 Q CB 1.718 30.463 28.738 0.010 0.000 1.226 69 Q HN 0.270 nan 8.270 nan 0.000 0.476 70 D N 1.872 122.305 120.400 0.056 0.000 2.123 70 D HA -0.228 4.429 4.640 0.028 0.000 0.196 70 D C 1.579 177.904 176.300 0.042 0.000 0.992 70 D CA 1.574 55.611 54.000 0.060 0.000 0.833 70 D CB 0.397 41.235 40.800 0.063 0.000 0.954 70 D HN 0.719 nan 8.370 nan 0.000 0.455 71 E N 1.181 121.399 120.200 0.029 0.000 2.077 71 E HA -0.199 4.168 4.350 0.028 0.000 0.193 71 E C 1.659 178.270 176.600 0.019 0.000 0.989 71 E CA 1.020 57.433 56.400 0.021 0.000 0.800 71 E CB -0.375 29.333 29.700 0.013 0.000 0.746 71 E HN 0.319 nan 8.360 nan 0.000 0.452 72 E N 0.937 121.145 120.200 0.014 0.000 2.106 72 E HA -0.098 4.269 4.350 0.028 0.000 0.192 72 E C 2.342 178.949 176.600 0.011 0.000 0.984 72 E CA 0.931 57.330 56.400 -0.002 0.000 0.806 72 E CB -0.109 29.579 29.700 -0.019 0.000 0.750 72 E HN 0.336 nan 8.360 nan 0.000 0.458 73 L N 1.345 122.597 121.223 0.049 0.000 2.083 73 L HA -0.202 4.154 4.340 0.028 0.000 0.209 73 L C 1.978 178.953 176.870 0.175 0.000 1.083 73 L CA 0.908 55.824 54.840 0.126 0.000 0.752 73 L CB -0.415 41.730 42.059 0.143 0.000 0.899 73 L HN 0.056 nan 8.230 nan 0.000 0.433 74 D N 0.406 120.862 120.400 0.094 0.000 2.117 74 D HA -0.163 4.493 4.640 0.028 0.000 0.197 74 D C 2.249 178.585 176.300 0.060 0.000 0.987 74 D CA 1.580 55.627 54.000 0.079 0.000 0.829 74 D CB -0.044 40.777 40.800 0.035 0.000 0.961 74 D HN 0.319 nan 8.370 nan 0.000 0.460 75 A N 0.748 123.581 122.820 0.022 0.000 1.930 75 A HA -0.121 4.216 4.320 0.028 0.000 0.217 75 A C 2.169 179.709 177.584 -0.073 0.000 1.175 75 A CA 0.989 53.020 52.037 -0.011 0.000 0.627 75 A CB -0.659 18.336 19.000 -0.008 0.000 0.815 75 A HN 0.255 nan 8.150 nan 0.000 0.443 76 L N -1.493 119.660 121.223 -0.116 0.000 1.994 76 L HA -0.081 4.276 4.340 0.028 0.000 0.208 76 L C 2.135 178.664 176.870 -0.569 0.000 1.071 76 L CA 2.136 56.759 54.840 -0.362 0.000 0.745 76 L CB -0.733 41.104 42.059 -0.369 0.000 0.892 76 L HN 0.313 nan 8.230 nan 0.000 0.431 77 F N -0.157 119.646 119.950 -0.245 0.000 2.325 77 F HA 0.002 4.545 4.527 0.027 0.000 0.299 77 F C 2.458 178.137 175.800 -0.201 0.000 1.090 77 F CA 1.016 58.880 58.000 -0.227 0.000 1.392 77 F CB -0.903 38.014 39.000 -0.138 0.000 1.053 77 F HN 0.217 nan 8.300 nan 0.000 0.521 78 A N 0.270 123.078 122.820 -0.020 0.000 1.902 78 A HA -0.072 4.265 4.320 0.028 0.000 0.217 78 A C 2.584 180.107 177.584 -0.101 0.000 1.181 78 A CA 1.776 53.791 52.037 -0.037 0.000 0.623 78 A CB -1.563 17.430 19.000 -0.013 0.000 0.818 78 A HN 0.387 nan 8.150 nan 0.000 0.443 79 G N -0.508 108.178 108.800 -0.191 0.000 2.446 79 G HA2 -0.145 3.831 3.960 0.028 0.000 0.217 79 G HA3 -0.145 3.831 3.960 0.028 0.000 0.217 79 G C 1.525 176.185 174.900 -0.399 0.000 1.168 79 G CA 1.307 46.296 45.100 -0.185 0.000 0.771 79 G HN 0.321 nan 8.290 nan 0.000 0.551 80 V N 0.828 120.269 119.914 -0.789 0.000 2.295 80 V HA -0.171 3.966 4.120 0.028 0.000 0.246 80 V C 2.684 178.640 176.094 -0.229 0.000 1.049 80 V CA 2.314 64.217 62.300 -0.662 0.000 1.024 80 V CB -0.426 30.998 31.823 -0.666 0.000 0.648 80 V HN 0.448 nan 8.190 nan 0.000 0.447 81 K N -0.317 120.014 120.400 -0.115 0.000 2.063 81 K HA -0.222 4.115 4.320 0.028 0.000 0.208 81 K C 2.177 178.786 176.600 0.015 0.000 1.048 81 K CA 1.607 57.892 56.287 -0.003 0.000 0.928 81 K CB -0.062 32.444 32.500 0.011 0.000 0.713 81 K HN 0.362 nan 8.250 nan 0.000 0.442 82 E N 0.042 120.238 120.200 -0.008 0.000 2.107 82 E HA -0.112 4.255 4.350 0.028 0.000 0.191 82 E C 1.815 178.444 176.600 0.049 0.000 0.982 82 E CA 1.199 57.613 56.400 0.024 0.000 0.809 82 E CB -0.128 29.586 29.700 0.024 0.000 0.756 82 E HN 0.432 nan 8.360 nan 0.000 0.459 83 A N -0.314 122.528 122.820 0.036 0.000 1.975 83 A HA -0.013 4.324 4.320 0.028 0.000 0.215 83 A C 1.550 179.281 177.584 0.244 0.000 1.170 83 A CA 0.740 52.818 52.037 0.067 0.000 0.656 83 A CB -0.091 18.901 19.000 -0.014 0.000 0.821 83 A HN 0.118 nan 8.150 nan 0.000 0.449 84 F N -1.969 118.007 119.950 0.044 0.000 2.712 84 F HA 0.340 4.885 4.527 0.030 0.000 0.297 84 F C 2.050 177.850 175.800 0.001 0.000 1.114 84 F CA 0.075 58.087 58.000 0.020 0.000 1.305 84 F CB -0.234 38.770 39.000 0.007 0.000 1.086 84 F HN 0.367 nan 8.300 nan 0.000 0.599 85 G N 0.314 109.227 108.800 0.189 0.000 2.267 85 G HA2 -0.053 3.924 3.960 0.028 0.000 0.257 85 G HA3 -0.053 3.924 3.960 0.028 0.000 0.257 85 G C 0.669 175.615 174.900 0.076 0.000 0.998 85 G CA 0.333 45.492 45.100 0.098 0.000 0.620 85 G HN 0.937 nan 8.290 nan 0.000 0.529 86 G N -1.644 107.219 108.800 0.105 0.000 2.342 86 G HA2 0.641 4.618 3.960 0.028 0.000 0.297 86 G HA3 0.641 4.618 3.960 0.028 0.000 0.297 86 G C -2.192 172.758 174.900 0.082 0.000 1.313 86 G CA 0.072 45.208 45.100 0.061 0.000 0.830 86 G HN 1.295 nan 8.290 nan 0.000 0.506 87 L N -0.115 121.125 121.223 0.028 0.000 2.445 87 L HA 0.656 5.013 4.340 0.028 0.000 0.262 87 L C -0.079 176.717 176.870 -0.123 0.000 0.974 87 L CA -0.595 54.251 54.840 0.010 0.000 0.822 87 L CB 2.174 44.296 42.059 0.104 0.000 1.339 87 L HN 0.643 nan 8.230 nan 0.000 0.409 88 D N 2.213 122.434 120.400 -0.298 0.000 2.431 88 D HA 0.073 4.730 4.640 0.028 0.000 0.235 88 D C -0.727 175.272 176.300 -0.501 0.000 0.980 88 D CA 1.216 54.872 54.000 -0.574 0.000 0.912 88 D CB 0.571 40.720 40.800 -1.085 0.000 1.056 88 D HN 0.298 nan 8.370 nan 0.000 0.494 89 Y N 0.221 120.533 120.300 0.020 0.000 2.477 89 Y HA 0.547 5.115 4.550 0.029 0.000 0.347 89 Y C -0.397 175.541 175.900 0.064 0.000 0.981 89 Y CA -0.980 57.137 58.100 0.027 0.000 1.033 89 Y CB 1.960 40.424 38.460 0.008 0.000 1.245 89 Y HN -0.241 nan 8.280 nan 0.000 0.455 90 L N 3.103 124.465 121.223 0.231 0.000 2.376 90 L HA 0.774 5.131 4.340 0.028 0.000 0.275 90 L C -1.549 175.420 176.870 0.166 0.000 0.987 90 L CA -0.875 54.079 54.840 0.189 0.000 0.828 90 L CB 1.241 43.410 42.059 0.185 0.000 1.249 90 L HN 0.508 nan 8.230 nan 0.000 0.409 91 V N 4.328 124.332 119.914 0.150 0.000 2.347 91 V HA 0.272 4.409 4.120 0.028 0.000 0.280 91 V C -0.204 175.980 176.094 0.151 0.000 1.021 91 V CA -0.553 61.822 62.300 0.125 0.000 0.847 91 V CB 0.979 32.851 31.823 0.083 0.000 0.990 91 V HN 0.627 nan 8.190 nan 0.000 0.444 92 H N 5.408 124.512 119.070 0.058 0.000 2.685 92 H HA 0.579 5.151 4.556 0.028 0.000 0.286 92 H C -0.084 175.276 175.328 0.052 0.000 1.102 92 H CA -0.257 55.824 56.048 0.055 0.000 1.254 92 H CB 1.525 31.315 29.762 0.046 0.000 1.397 92 H HN 0.672 nan 8.280 nan 0.000 0.473 93 A N 7.697 130.426 122.820 -0.153 0.000 2.855 93 A HA 0.293 4.630 4.320 0.028 0.000 0.301 93 A C -0.047 177.441 177.584 -0.160 0.000 1.076 93 A CA -0.484 51.503 52.037 -0.084 0.000 1.004 93 A CB -0.380 18.622 19.000 0.004 0.000 1.152 93 A HN 0.605 nan 8.150 nan 0.000 0.531 94 I N 1.407 121.736 120.570 -0.403 0.000 2.315 94 I HA 0.559 4.746 4.170 0.028 0.000 0.291 94 I C 0.338 176.409 176.117 -0.076 0.000 1.006 94 I CA -0.140 61.002 61.300 -0.264 0.000 1.265 94 I CB 1.653 39.416 38.000 -0.395 0.000 1.387 94 I HN 0.350 nan 8.210 nan 0.000 0.475 95 A N 7.090 129.927 122.820 0.028 0.000 2.437 95 A HA 0.801 5.138 4.320 0.028 0.000 0.293 95 A C -1.465 176.213 177.584 0.156 0.000 1.038 95 A CA -0.358 51.725 52.037 0.077 0.000 0.708 95 A CB 1.279 20.313 19.000 0.056 0.000 1.251 95 A HN 0.569 nan 8.150 nan 0.000 0.409 96 F N 1.647 121.574 119.950 -0.037 0.000 2.635 96 F HA 0.712 5.256 4.527 0.028 0.000 0.314 96 F C -0.654 175.109 175.800 -0.061 0.000 1.119 96 F CA 0.116 58.092 58.000 -0.040 0.000 1.000 96 F CB 1.689 40.677 39.000 -0.020 0.000 1.278 96 F HN 1.133 nan 8.300 nan 0.000 0.446 97 A N 5.605 127.763 122.820 -1.103 0.000 2.486 97 A HA 0.845 5.182 4.320 0.028 0.000 0.300 97 A C -3.069 173.766 177.584 -1.249 0.000 1.048 97 A CA -1.920 49.564 52.037 -0.922 0.000 0.696 97 A CB 1.529 20.250 19.000 -0.466 0.000 1.278 97 A HN 0.445 nan 8.150 nan 0.000 0.405 98 P HA 0.048 nan 4.420 nan 0.000 0.266 98 P C 0.921 178.093 177.300 -0.214 0.000 1.193 98 P CA -0.118 62.804 63.100 -0.297 0.000 0.770 98 P CB 0.514 32.200 31.700 -0.023 0.000 0.836 99 R N 3.175 123.614 120.500 -0.101 0.000 2.105 99 R HA -0.232 4.125 4.340 0.028 0.000 0.239 99 R C 1.805 178.081 176.300 -0.040 0.000 1.135 99 R CA 1.980 58.042 56.100 -0.063 0.000 0.967 99 R CB -0.266 30.030 30.300 -0.006 0.000 0.861 99 R HN 0.555 nan 8.270 nan 0.000 0.442 100 E N -0.159 120.031 120.200 -0.018 0.000 2.077 100 E HA -0.186 4.181 4.350 0.028 0.000 0.193 100 E C 1.780 178.377 176.600 -0.004 0.000 0.989 100 E CA 1.258 57.658 56.400 -0.001 0.000 0.800 100 E CB -0.133 29.575 29.700 0.013 0.000 0.746 100 E HN 0.489 nan 8.360 nan 0.000 0.452 101 A N 0.710 123.519 122.820 -0.018 0.000 1.972 101 A HA -0.146 4.191 4.320 0.028 0.000 0.219 101 A C 2.047 179.627 177.584 -0.007 0.000 1.169 101 A CA 1.390 53.426 52.037 -0.002 0.000 0.635 101 A CB -0.255 18.736 19.000 -0.015 0.000 0.810 101 A HN 0.291 nan 8.150 nan 0.000 0.446 102 M N 0.137 119.708 119.600 -0.049 0.000 2.556 102 M HA 0.148 4.644 4.480 0.028 0.000 0.245 102 M C -0.078 176.221 176.300 -0.002 0.000 1.128 102 M CA 0.384 55.657 55.300 -0.044 0.000 1.069 102 M CB -0.811 31.733 32.600 -0.094 0.000 1.469 102 M HN 0.370 nan 8.290 nan 0.000 0.494 103 E N 0.321 120.523 120.200 0.004 0.000 2.216 103 E HA 0.498 4.865 4.350 0.028 0.000 0.279 103 E C 0.747 177.363 176.600 0.027 0.000 0.997 103 E CA -0.014 56.396 56.400 0.017 0.000 0.817 103 E CB 1.100 30.806 29.700 0.011 0.000 1.096 103 E HN 0.348 nan 8.360 nan 0.000 0.393 104 G N 2.958 111.779 108.800 0.035 0.000 2.512 104 G HA2 -0.281 3.696 3.960 0.028 0.000 0.240 104 G HA3 -0.281 3.696 3.960 0.028 0.000 0.240 104 G C -0.551 174.384 174.900 0.059 0.000 1.246 104 G CA -0.637 44.486 45.100 0.039 0.000 0.919 104 G HN 0.525 nan 8.290 nan 0.000 0.577 105 R N -0.792 119.744 120.500 0.059 0.000 2.540 105 R HA 0.517 4.874 4.340 0.028 0.000 0.287 105 R C 0.885 177.253 176.300 0.114 0.000 0.980 105 R CA -0.358 55.796 56.100 0.089 0.000 0.966 105 R CB 1.202 31.540 30.300 0.064 0.000 1.106 105 R HN 0.588 nan 8.270 nan 0.000 0.480 106 Y N 2.258 122.588 120.300 0.051 0.000 2.165 106 Y HA -0.202 4.365 4.550 0.029 0.000 0.286 106 Y C 1.829 177.773 175.900 0.073 0.000 1.155 106 Y CA 1.563 59.706 58.100 0.072 0.000 1.164 106 Y CB -0.120 38.389 38.460 0.082 0.000 0.978 106 Y HN 0.672 nan 8.280 nan 0.000 0.513 107 I N 0.062 120.570 120.570 -0.103 0.000 2.530 107 I HA -0.288 3.899 4.170 0.028 0.000 0.257 107 I C 0.858 176.873 176.117 -0.169 0.000 1.179 107 I CA 1.833 63.027 61.300 -0.177 0.000 1.440 107 I CB -0.240 37.737 38.000 -0.039 0.000 1.087 107 I HN 0.219 nan 8.210 nan 0.000 0.440 108 D N 0.563 120.902 120.400 -0.102 0.000 2.328 108 D HA 0.053 4.710 4.640 0.028 0.000 0.221 108 D C 0.407 176.665 176.300 -0.069 0.000 1.072 108 D CA 0.228 54.186 54.000 -0.070 0.000 0.850 108 D CB -0.005 40.780 40.800 -0.025 0.000 0.922 108 D HN 0.234 nan 8.370 nan 0.000 0.516 109 T N 1.762 116.251 114.554 -0.108 0.000 2.867 109 T HA 0.092 4.459 4.350 0.028 0.000 0.297 109 T C 0.898 175.581 174.700 -0.028 0.000 0.989 109 T CA -0.108 61.975 62.100 -0.029 0.000 1.159 109 T CB 0.951 69.847 68.868 0.045 0.000 0.928 109 T HN -0.022 nan 8.240 nan 0.000 0.538 110 R N 1.909 122.418 120.500 0.015 0.000 2.641 110 R HA 0.199 4.556 4.340 0.028 0.000 0.269 110 R C 1.876 178.204 176.300 0.045 0.000 1.074 110 R CA -0.650 55.456 56.100 0.011 0.000 1.133 110 R CB 0.695 31.008 30.300 0.022 0.000 1.029 110 R HN 0.637 nan 8.270 nan 0.000 0.488 111 R N 1.296 121.799 120.500 0.005 0.000 2.094 111 R HA -0.232 4.125 4.340 0.028 0.000 0.239 111 R C 1.499 177.862 176.300 0.106 0.000 1.137 111 R CA 1.729 57.837 56.100 0.013 0.000 0.943 111 R CB 0.086 30.367 30.300 -0.033 0.000 0.850 111 R HN 0.534 nan 8.270 nan 0.000 0.433 112 Q N 0.404 120.253 119.800 0.083 0.000 2.172 112 Q HA -0.108 4.249 4.340 0.028 0.000 0.200 112 Q C 1.615 177.695 176.000 0.134 0.000 0.964 112 Q CA 1.295 57.158 55.803 0.100 0.000 0.855 112 Q CB -0.141 28.638 28.738 0.067 0.000 0.918 112 Q HN 0.456 nan 8.270 nan 0.000 0.444 113 D N -0.721 119.757 120.400 0.130 0.000 2.117 113 D HA -0.145 4.512 4.640 0.028 0.000 0.198 113 D C 1.591 177.989 176.300 0.164 0.000 0.982 113 D CA 0.570 54.645 54.000 0.125 0.000 0.828 113 D CB -0.409 40.443 40.800 0.086 0.000 0.967 113 D HN 0.296 nan 8.370 nan 0.000 0.464 114 W N 1.474 122.781 121.300 0.011 0.000 2.335 114 W HA -0.131 4.547 4.660 0.029 0.000 0.311 114 W C 2.117 178.661 176.519 0.042 0.000 1.213 114 W CA 1.186 58.547 57.345 0.027 0.000 1.274 114 W CB -0.315 29.151 29.460 0.010 0.000 1.148 114 W HN -0.093 nan 8.180 nan 0.000 0.498 115 L N -0.209 121.279 121.223 0.441 0.000 2.093 115 L HA -0.215 4.142 4.340 0.028 0.000 0.208 115 L C 2.404 179.352 176.870 0.129 0.000 1.085 115 L CA 0.910 55.934 54.840 0.306 0.000 0.755 115 L CB -1.103 41.109 42.059 0.256 0.000 0.904 115 L HN 0.097 nan 8.230 nan 0.000 0.435 116 L N 0.031 121.333 121.223 0.132 0.000 2.056 116 L HA -0.120 4.237 4.340 0.028 0.000 0.207 116 L C 2.638 179.588 176.870 0.133 0.000 1.078 116 L CA 1.925 56.847 54.840 0.138 0.000 0.749 116 L CB -0.702 41.467 42.059 0.184 0.000 0.901 116 L HN 0.147 nan 8.230 nan 0.000 0.433 117 A N -0.612 122.237 122.820 0.048 0.000 1.883 117 A HA -0.180 4.157 4.320 0.028 0.000 0.217 117 A C 2.185 179.717 177.584 -0.086 0.000 1.186 117 A CA 1.877 53.886 52.037 -0.047 0.000 0.624 117 A CB -0.843 18.043 19.000 -0.190 0.000 0.822 117 A HN 0.416 nan 8.150 nan 0.000 0.444 118 L N -0.479 120.629 121.223 -0.191 0.000 2.093 118 L HA -0.156 4.201 4.340 0.028 0.000 0.208 118 L C 2.508 179.380 176.870 0.003 0.000 1.085 118 L CA 2.211 56.939 54.840 -0.185 0.000 0.755 118 L CB -1.235 40.615 42.059 -0.349 0.000 0.904 118 L HN 0.671 nan 8.230 nan 0.000 0.435 119 E N -0.228 120.006 120.200 0.057 0.000 2.031 119 E HA -0.181 4.186 4.350 0.028 0.000 0.193 119 E C 2.197 178.905 176.600 0.180 0.000 0.994 119 E CA 1.525 58.009 56.400 0.140 0.000 0.800 119 E CB 0.239 30.001 29.700 0.104 0.000 0.752 119 E HN 0.227 nan 8.360 nan 0.000 0.447 120 V N 0.247 120.250 119.914 0.149 0.000 2.379 120 V HA -0.144 3.993 4.120 0.028 0.000 0.245 120 V C 2.194 178.382 176.094 0.157 0.000 1.044 120 V CA 1.827 64.219 62.300 0.152 0.000 1.036 120 V CB -0.014 31.918 31.823 0.182 0.000 0.664 120 V HN 0.205 nan 8.190 nan 0.000 0.453 121 S N -0.754 115.025 115.700 0.131 0.000 2.486 121 S HA 0.284 4.771 4.470 0.028 0.000 0.220 121 S C 1.750 176.437 174.600 0.145 0.000 1.011 121 S CA 0.881 59.157 58.200 0.126 0.000 0.921 121 S CB 0.446 63.675 63.200 0.049 0.000 0.785 121 S HN 0.610 nan 8.310 nan 0.000 0.517 122 A N -0.155 122.726 122.820 0.101 0.000 2.016 122 A HA 0.320 4.657 4.320 0.028 0.000 0.202 122 A C 1.635 179.257 177.584 0.064 0.000 1.632 122 A CA 0.011 52.086 52.037 0.063 0.000 0.891 122 A CB -0.992 18.023 19.000 0.025 0.000 1.103 122 A HN 0.364 nan 8.150 nan 0.000 0.547 123 Y N 2.740 123.047 120.300 0.011 0.000 2.256 123 Y HA -0.243 4.324 4.550 0.029 0.000 0.288 123 Y C 2.739 178.657 175.900 0.030 0.000 1.155 123 Y CA 1.867 59.973 58.100 0.011 0.000 1.203 123 Y CB -0.275 38.195 38.460 0.016 0.000 0.980 123 Y HN 0.418 nan 8.280 nan 0.000 0.530 124 S N -0.190 115.513 115.700 0.004 0.000 2.387 124 S HA -0.267 4.220 4.470 0.028 0.000 0.230 124 S C 1.996 176.552 174.600 -0.073 0.000 1.035 124 S CA 1.448 59.655 58.200 0.012 0.000 1.014 124 S CB -1.195 62.131 63.200 0.210 0.000 0.836 124 S HN 0.471 nan 8.310 nan 0.000 0.466 125 L N 1.823 122.932 121.223 -0.189 0.000 2.046 125 L HA 0.006 4.363 4.340 0.028 0.000 0.208 125 L C 2.495 179.192 176.870 -0.288 0.000 1.077 125 L CA 1.496 56.091 54.840 -0.407 0.000 0.747 125 L CB -0.732 40.983 42.059 -0.575 0.000 0.896 125 L HN 0.252 nan 8.230 nan 0.000 0.432 126 V N -0.007 119.698 119.914 -0.350 0.000 2.295 126 V HA -0.277 3.860 4.120 0.028 0.000 0.246 126 V C 2.799 178.653 176.094 -0.400 0.000 1.049 126 V CA 1.610 63.699 62.300 -0.352 0.000 1.024 126 V CB -1.447 30.149 31.823 -0.378 0.000 0.648 126 V HN 0.602 nan 8.190 nan 0.000 0.447 127 A N 0.600 123.062 122.820 -0.598 0.000 1.908 127 A HA -0.170 4.167 4.320 0.028 0.000 0.218 127 A C 2.403 179.852 177.584 -0.226 0.000 1.181 127 A CA 2.453 54.252 52.037 -0.396 0.000 0.627 127 A CB -0.762 18.028 19.000 -0.350 0.000 0.818 127 A HN 0.659 nan 8.150 nan 0.000 0.445 128 V N -2.845 116.978 119.914 -0.151 0.000 2.488 128 V HA 0.122 4.258 4.120 0.028 0.000 0.246 128 V C 2.489 178.453 176.094 -0.217 0.000 1.046 128 V CA 1.512 63.766 62.300 -0.077 0.000 1.053 128 V CB -1.266 30.670 31.823 0.189 0.000 0.679 128 V HN 0.499 nan 8.190 nan 0.000 0.458 129 A N 0.793 123.512 122.820 -0.168 0.000 1.902 129 A HA -0.194 4.143 4.320 0.028 0.000 0.217 129 A C 2.516 179.976 177.584 -0.208 0.000 1.181 129 A CA 2.113 54.057 52.037 -0.154 0.000 0.623 129 A CB -0.726 18.203 19.000 -0.118 0.000 0.818 129 A HN 0.574 nan 8.150 nan 0.000 0.443 130 R N -0.473 119.895 120.500 -0.220 0.000 2.081 130 R HA -0.124 4.233 4.340 0.028 0.000 0.235 130 R C 2.363 178.490 176.300 -0.287 0.000 1.131 130 R CA 1.690 57.669 56.100 -0.201 0.000 0.960 130 R CB -0.201 30.006 30.300 -0.156 0.000 0.856 130 R HN 0.534 nan 8.270 nan 0.000 0.436 131 R N -0.487 119.730 120.500 -0.472 0.000 2.115 131 R HA 0.019 4.376 4.340 0.028 0.000 0.226 131 R C 2.228 178.008 176.300 -0.867 0.000 1.100 131 R CA 1.054 56.723 56.100 -0.719 0.000 0.980 131 R CB -0.137 29.559 30.300 -1.008 0.000 0.875 131 R HN 0.219 nan 8.270 nan 0.000 0.445 132 A N 1.160 123.484 122.820 -0.827 0.000 2.014 132 A HA -0.184 4.152 4.320 0.028 0.000 0.218 132 A C 1.986 179.480 177.584 -0.150 0.000 1.163 132 A CA 1.156 52.993 52.037 -0.332 0.000 0.652 132 A CB -0.337 18.627 19.000 -0.059 0.000 0.808 132 A HN 0.399 nan 8.150 nan 0.000 0.449 133 E N 0.247 120.345 120.200 -0.169 0.000 2.065 133 E HA -0.206 4.161 4.350 0.028 0.000 0.201 133 E C -0.651 175.904 176.600 -0.074 0.000 1.016 133 E CA 1.893 58.231 56.400 -0.103 0.000 0.818 133 E CB -0.644 28.993 29.700 -0.104 0.000 0.749 133 E HN 0.499 nan 8.360 nan 0.000 0.453 134 P HA -0.113 nan 4.420 nan 0.000 0.226 134 P C 1.305 178.589 177.300 -0.025 0.000 1.153 134 P CA 1.049 64.120 63.100 -0.049 0.000 0.777 134 P CB -0.015 31.655 31.700 -0.050 0.000 0.794 135 L N -1.499 119.717 121.223 -0.012 0.000 2.307 135 L HA 0.100 4.457 4.340 0.028 0.000 0.211 135 L C 1.378 178.253 176.870 0.009 0.000 1.099 135 L CA -0.005 54.848 54.840 0.022 0.000 0.816 135 L CB -0.466 41.642 42.059 0.082 0.000 0.952 135 L HN -0.094 nan 8.230 nan 0.000 0.455 136 L N 1.286 122.506 121.223 -0.005 0.000 2.462 136 L HA 0.058 4.415 4.340 0.028 0.000 0.272 136 L C 0.448 177.297 176.870 -0.035 0.000 1.166 136 L CA 0.213 55.042 54.840 -0.018 0.000 0.880 136 L CB 0.317 42.367 42.059 -0.015 0.000 1.142 136 L HN 0.150 nan 8.230 nan 0.000 0.473 137 R N 2.130 122.596 120.500 -0.056 0.000 2.528 137 R HA 0.185 4.542 4.340 0.028 0.000 0.271 137 R C 0.066 176.336 176.300 -0.049 0.000 1.056 137 R CA -0.915 55.150 56.100 -0.057 0.000 1.117 137 R CB 0.622 30.874 30.300 -0.080 0.000 1.085 137 R HN 0.451 nan 8.270 nan 0.000 0.530 138 E N 0.889 121.066 120.200 -0.039 0.000 2.502 138 E HA -0.107 4.260 4.350 0.028 0.000 0.261 138 E C 0.724 177.309 176.600 -0.026 0.000 0.974 138 E CA 1.591 57.974 56.400 -0.029 0.000 0.936 138 E CB 0.639 30.323 29.700 -0.026 0.000 0.926 138 E HN 0.795 nan 8.360 nan 0.000 0.459 139 G N 2.845 111.638 108.800 -0.012 0.000 2.205 139 G HA2 -0.255 3.722 3.960 0.028 0.000 0.261 139 G HA3 -0.255 3.722 3.960 0.028 0.000 0.261 139 G C 0.617 175.541 174.900 0.040 0.000 0.980 139 G CA 0.417 45.521 45.100 0.007 0.000 0.632 139 G HN 0.841 nan 8.290 nan 0.000 0.533 140 G N -0.550 108.258 108.800 0.013 0.000 2.588 140 G HA2 0.763 4.740 3.960 0.028 0.000 0.281 140 G HA3 0.763 4.740 3.960 0.028 0.000 0.281 140 G C 0.354 175.312 174.900 0.097 0.000 1.236 140 G CA 0.135 45.258 45.100 0.038 0.000 0.969 140 G HN 1.567 nan 8.290 nan 0.000 0.504 141 G N -1.625 107.272 108.800 0.162 0.000 2.632 141 G HA2 0.499 4.476 3.960 0.028 0.000 0.292 141 G HA3 0.499 4.476 3.960 0.028 0.000 0.292 141 G C -1.501 173.479 174.900 0.133 0.000 1.465 141 G CA -0.796 44.380 45.100 0.127 0.000 0.824 141 G HN 0.641 nan 8.290 nan 0.000 0.509 142 I N 0.465 121.080 120.570 0.075 0.000 2.465 142 I HA 0.616 4.803 4.170 0.028 0.000 0.291 142 I C -0.620 175.526 176.117 0.049 0.000 1.014 142 I CA -1.276 60.067 61.300 0.071 0.000 1.093 142 I CB 2.108 40.133 38.000 0.042 0.000 1.267 142 I HN 0.336 nan 8.210 nan 0.000 0.431 143 V N 5.197 125.148 119.914 0.062 0.000 2.656 143 V HA 0.616 4.753 4.120 0.028 0.000 0.307 143 V C -0.487 175.658 176.094 0.085 0.000 1.051 143 V CA 0.010 62.339 62.300 0.048 0.000 0.893 143 V CB 2.339 34.177 31.823 0.025 0.000 0.999 143 V HN 0.867 nan 8.190 nan 0.000 0.426 144 T N 5.869 120.469 114.554 0.077 0.000 2.926 144 T HA 0.721 5.088 4.350 0.028 0.000 0.289 144 T C -1.119 173.642 174.700 0.101 0.000 1.054 144 T CA -0.529 61.653 62.100 0.138 0.000 1.015 144 T CB 1.422 70.354 68.868 0.107 0.000 1.167 144 T HN 0.575 nan 8.240 nan 0.000 0.526 145 L N 1.912 123.213 121.223 0.130 0.000 2.329 145 L HA 0.701 5.058 4.340 0.028 0.000 0.279 145 L C 0.279 177.206 176.870 0.094 0.000 1.014 145 L CA -0.540 54.352 54.840 0.085 0.000 0.814 145 L CB 2.151 44.260 42.059 0.082 0.000 1.257 145 L HN 0.686 nan 8.230 nan 0.000 0.424 146 T N 0.656 115.249 114.554 0.064 0.000 2.654 146 T HA 0.616 4.983 4.350 0.028 0.000 0.289 146 T C -2.070 172.720 174.700 0.149 0.000 1.062 146 T CA -0.330 61.826 62.100 0.094 0.000 1.041 146 T CB 1.496 70.380 68.868 0.027 0.000 1.417 146 T HN 0.401 nan 8.240 nan 0.000 0.510 147 Y N 0.436 120.723 120.300 -0.021 0.000 2.552 147 Y HA 0.389 4.955 4.550 0.027 0.000 0.337 147 Y C 0.193 176.109 175.900 0.027 0.000 1.094 147 Y CA -1.558 56.527 58.100 -0.025 0.000 1.028 147 Y CB 1.041 39.429 38.460 -0.120 0.000 1.321 147 Y HN 0.756 nan 8.280 nan 0.000 0.456 148 Y N 2.676 122.567 120.300 -0.682 0.000 2.574 148 Y HA 0.185 4.752 4.550 0.029 0.000 0.294 148 Y C 1.575 177.285 175.900 -0.316 0.000 1.142 148 Y CA 1.071 58.979 58.100 -0.320 0.000 1.314 148 Y CB -0.332 38.057 38.460 -0.119 0.000 0.991 148 Y HN 0.578 nan 8.280 nan 0.000 0.555 149 A N 1.125 123.382 122.820 -0.938 0.000 2.131 149 A HA -0.225 4.111 4.320 0.028 0.000 0.220 149 A C 2.427 179.893 177.584 -0.196 0.000 1.158 149 A CA 1.709 53.405 52.037 -0.568 0.000 0.665 149 A CB -1.179 17.621 19.000 -0.334 0.000 0.795 149 A HN 0.716 nan 8.150 nan 0.000 0.460 150 S N -0.020 115.628 115.700 -0.088 0.000 2.400 150 S HA -0.215 4.272 4.470 0.028 0.000 0.232 150 S C 1.436 176.020 174.600 -0.027 0.000 1.025 150 S CA 1.591 59.783 58.200 -0.013 0.000 0.993 150 S CB -0.330 62.886 63.200 0.027 0.000 0.808 150 S HN 0.759 nan 8.310 nan 0.000 0.478 151 E N -0.035 120.136 120.200 -0.048 0.000 2.399 151 E HA 0.225 4.591 4.350 0.028 0.000 0.205 151 E C -0.218 176.347 176.600 -0.058 0.000 0.906 151 E CA 0.128 56.520 56.400 -0.013 0.000 0.998 151 E CB 0.376 30.116 29.700 0.067 0.000 1.002 151 E HN 0.247 nan 8.360 nan 0.000 0.501 152 K N 1.517 121.811 120.400 -0.177 0.000 2.371 152 K HA 0.366 4.703 4.320 0.028 0.000 0.251 152 K C -0.604 175.841 176.600 -0.258 0.000 0.934 152 K CA -0.838 55.333 56.287 -0.193 0.000 0.798 152 K CB 2.918 35.301 32.500 -0.194 0.000 1.204 152 K HN -0.171 nan 8.250 nan 0.000 0.427 153 V N 2.614 122.447 119.914 -0.135 0.000 2.446 153 V HA 0.077 4.214 4.120 0.028 0.000 0.276 153 V C 0.101 176.140 176.094 -0.092 0.000 1.030 153 V CA -0.417 61.827 62.300 -0.094 0.000 1.033 153 V CB 0.676 32.479 31.823 -0.032 0.000 0.993 153 V HN 0.344 nan 8.190 nan 0.000 0.477 154 V N 8.333 128.196 119.914 -0.086 0.000 2.284 154 V HA 0.293 4.430 4.120 0.028 0.000 0.274 154 V C -2.152 173.989 176.094 0.077 0.000 1.023 154 V CA -1.843 60.450 62.300 -0.012 0.000 0.808 154 V CB 1.294 33.085 31.823 -0.054 0.000 1.035 154 V HN 0.750 nan 8.190 nan 0.000 0.445 155 P HA 0.099 nan 4.420 nan 0.000 0.263 155 P C 0.532 177.907 177.300 0.124 0.000 1.175 155 P CA 0.294 63.450 63.100 0.094 0.000 0.761 155 P CB 0.239 31.989 31.700 0.084 0.000 0.794 156 K N -0.187 120.288 120.400 0.124 0.000 3.609 156 K HA -0.292 4.045 4.320 0.028 0.000 0.277 156 K C 1.009 177.700 176.600 0.151 0.000 1.196 156 K CA 0.906 57.267 56.287 0.123 0.000 1.022 156 K CB -1.990 30.579 32.500 0.115 0.000 1.292 156 K HN 0.390 nan 8.250 nan 0.000 0.484 157 Y N 1.979 122.297 120.300 0.029 0.000 2.439 157 Y HA -0.136 4.431 4.550 0.028 0.000 0.292 157 Y C 1.184 177.080 175.900 -0.007 0.000 1.130 157 Y CA 1.584 59.691 58.100 0.012 0.000 1.254 157 Y CB 0.112 38.603 38.460 0.051 0.000 1.000 157 Y HN 0.209 nan 8.280 nan 0.000 0.554 158 N N -0.867 117.867 118.700 0.056 0.000 1.156 158 N HA -0.358 4.399 4.740 0.028 0.000 0.125 158 N C 1.265 176.719 175.510 -0.092 0.000 0.726 158 N CA 1.857 54.929 53.050 0.037 0.000 0.887 158 N CB -1.490 37.077 38.487 0.134 0.000 1.163 158 N HN 0.236 nan 8.380 nan 0.000 0.564 159 V N 1.079 121.024 119.914 0.053 0.000 2.568 159 V HA -0.189 3.948 4.120 0.028 0.000 0.253 159 V C 2.307 178.252 176.094 -0.248 0.000 1.072 159 V CA 1.991 64.272 62.300 -0.032 0.000 1.084 159 V CB -0.384 31.431 31.823 -0.013 0.000 0.676 159 V HN 0.392 nan 8.190 nan 0.000 0.469 160 M N -0.168 119.200 119.600 -0.386 0.000 2.213 160 M HA -0.105 4.392 4.480 0.028 0.000 0.263 160 M C 2.367 178.517 176.300 -0.250 0.000 1.062 160 M CA 1.974 56.956 55.300 -0.530 0.000 1.105 160 M CB -1.627 30.303 32.600 -1.117 0.000 1.385 160 M HN 0.509 nan 8.290 nan 0.000 0.417 161 A N 0.201 122.983 122.820 -0.064 0.000 1.902 161 A HA -0.149 4.188 4.320 0.028 0.000 0.217 161 A C 2.110 179.690 177.584 -0.005 0.000 1.181 161 A CA 1.479 53.616 52.037 0.167 0.000 0.623 161 A CB -0.663 18.403 19.000 0.110 0.000 0.818 161 A HN 0.361 nan 8.150 nan 0.000 0.443 162 I N 0.105 120.600 120.570 -0.125 0.000 2.252 162 I HA -0.166 4.021 4.170 0.028 0.000 0.245 162 I C 2.856 178.904 176.117 -0.114 0.000 1.102 162 I CA 1.179 62.411 61.300 -0.113 0.000 1.385 162 I CB -0.627 37.312 38.000 -0.101 0.000 1.064 162 I HN 0.300 nan 8.210 nan 0.000 0.414 163 A N 0.118 122.839 122.820 -0.165 0.000 1.902 163 A HA -0.196 4.141 4.320 0.028 0.000 0.217 163 A C 2.274 179.841 177.584 -0.028 0.000 1.181 163 A CA 1.518 53.476 52.037 -0.132 0.000 0.623 163 A CB -0.399 18.512 19.000 -0.147 0.000 0.818 163 A HN 0.193 nan 8.150 nan 0.000 0.443 164 K N -0.041 120.374 120.400 0.025 0.000 2.097 164 K HA 0.038 4.375 4.320 0.028 0.000 0.205 164 K C 2.230 178.859 176.600 0.048 0.000 1.050 164 K CA 1.251 57.584 56.287 0.076 0.000 0.938 164 K CB -0.920 31.681 32.500 0.167 0.000 0.718 164 K HN 0.451 nan 8.250 nan 0.000 0.442 165 A N 1.529 124.367 122.820 0.031 0.000 1.877 165 A HA -0.118 4.219 4.320 0.028 0.000 0.216 165 A C 2.423 180.026 177.584 0.031 0.000 1.186 165 A CA 2.232 54.287 52.037 0.031 0.000 0.620 165 A CB -0.672 18.343 19.000 0.025 0.000 0.822 165 A HN 0.290 nan 8.150 nan 0.000 0.443 166 A N -0.717 122.112 122.820 0.016 0.000 1.933 166 A HA -0.012 4.325 4.320 0.028 0.000 0.218 166 A C 2.144 179.739 177.584 0.018 0.000 1.175 166 A CA 1.693 53.739 52.037 0.015 0.000 0.628 166 A CB -0.582 18.415 19.000 -0.006 0.000 0.814 166 A HN 0.666 nan 8.150 nan 0.000 0.444 167 L N 0.063 121.296 121.223 0.016 0.000 2.017 167 L HA -0.145 4.212 4.340 0.028 0.000 0.208 167 L C 2.214 179.093 176.870 0.016 0.000 1.073 167 L CA 2.414 57.260 54.840 0.009 0.000 0.745 167 L CB -0.560 41.516 42.059 0.028 0.000 0.894 167 L HN 0.515 nan 8.230 nan 0.000 0.432 168 E N -0.491 119.729 120.200 0.032 0.000 2.072 168 E HA -0.196 4.170 4.350 0.028 0.000 0.191 168 E C 2.175 178.813 176.600 0.064 0.000 0.985 168 E CA 1.057 57.480 56.400 0.039 0.000 0.801 168 E CB -0.327 29.396 29.700 0.039 0.000 0.750 168 E HN 0.652 nan 8.360 nan 0.000 0.452 169 A N 1.016 123.882 122.820 0.076 0.000 1.933 169 A HA -0.181 4.156 4.320 0.028 0.000 0.218 169 A C 2.333 180.017 177.584 0.167 0.000 1.175 169 A CA 1.591 53.705 52.037 0.128 0.000 0.628 169 A CB -0.421 18.641 19.000 0.105 0.000 0.814 169 A HN 0.112 nan 8.150 nan 0.000 0.444 170 S N -0.410 115.343 115.700 0.088 0.000 2.368 170 S HA -0.136 4.351 4.470 0.028 0.000 0.225 170 S C 1.878 176.533 174.600 0.091 0.000 1.030 170 S CA 1.369 59.614 58.200 0.076 0.000 0.999 170 S CB -0.494 62.707 63.200 0.002 0.000 0.844 170 S HN 0.348 nan 8.310 nan 0.000 0.459 171 V N 2.059 122.007 119.914 0.056 0.000 2.332 171 V HA -0.231 3.906 4.120 0.028 0.000 0.248 171 V C 2.487 178.626 176.094 0.075 0.000 1.055 171 V CA 1.779 64.105 62.300 0.043 0.000 1.038 171 V CB -0.601 31.235 31.823 0.023 0.000 0.651 171 V HN 0.399 nan 8.190 nan 0.000 0.450 172 R N -1.507 119.054 120.500 0.102 0.000 2.066 172 R HA -0.148 4.209 4.340 0.028 0.000 0.232 172 R C 2.329 178.669 176.300 0.067 0.000 1.131 172 R CA 1.931 58.073 56.100 0.069 0.000 0.955 172 R CB -0.512 29.817 30.300 0.048 0.000 0.851 172 R HN 0.509 nan 8.270 nan 0.000 0.432 173 Y N 1.067 121.402 120.300 0.060 0.000 2.181 173 Y HA -0.185 4.382 4.550 0.029 0.000 0.288 173 Y C 2.258 178.231 175.900 0.123 0.000 1.146 173 Y CA 1.249 59.412 58.100 0.105 0.000 1.164 173 Y CB -0.162 38.344 38.460 0.076 0.000 0.982 173 Y HN -0.007 nan 8.280 nan 0.000 0.515 174 L N -1.164 120.180 121.223 0.202 0.000 2.141 174 L HA -0.211 4.146 4.340 0.028 0.000 0.209 174 L C 2.668 179.575 176.870 0.060 0.000 1.094 174 L CA 0.863 55.763 54.840 0.099 0.000 0.763 174 L CB -0.818 41.264 42.059 0.038 0.000 0.908 174 L HN 0.211 nan 8.230 nan 0.000 0.437 175 A N -0.227 122.633 122.820 0.067 0.000 1.908 175 A HA -0.302 4.035 4.320 0.028 0.000 0.218 175 A C 2.224 179.843 177.584 0.059 0.000 1.181 175 A CA 1.824 53.889 52.037 0.046 0.000 0.627 175 A CB -0.915 18.110 19.000 0.042 0.000 0.818 175 A HN 0.503 nan 8.150 nan 0.000 0.445 176 Y N 0.909 121.180 120.300 -0.048 0.000 2.181 176 Y HA -0.158 4.408 4.550 0.027 0.000 0.288 176 Y C 2.076 177.958 175.900 -0.031 0.000 1.146 176 Y CA 2.185 60.247 58.100 -0.064 0.000 1.164 176 Y CB -0.302 38.078 38.460 -0.132 0.000 0.982 176 Y HN 0.481 nan 8.280 nan 0.000 0.515 177 E N -0.240 119.852 120.200 -0.181 0.000 2.230 177 E HA -0.043 4.324 4.350 0.028 0.000 0.192 177 E C 1.977 178.467 176.600 -0.183 0.000 0.987 177 E CA 0.930 57.164 56.400 -0.276 0.000 0.841 177 E CB -0.009 29.647 29.700 -0.072 0.000 0.783 177 E HN 0.485 nan 8.360 nan 0.000 0.481 178 L N -0.056 121.104 121.223 -0.105 0.000 2.477 178 L HA 0.129 4.486 4.340 0.028 0.000 0.220 178 L C 2.387 179.212 176.870 -0.075 0.000 1.106 178 L CA 0.278 55.072 54.840 -0.077 0.000 0.851 178 L CB -0.114 41.919 42.059 -0.044 0.000 0.994 178 L HN 0.172 nan 8.230 nan 0.000 0.462 179 G N 1.484 110.236 108.800 -0.081 0.000 2.469 179 G HA2 -0.200 3.777 3.960 0.028 0.000 0.220 179 G HA3 -0.200 3.777 3.960 0.028 0.000 0.220 179 G C -0.674 174.188 174.900 -0.064 0.000 1.136 179 G CA 0.633 45.699 45.100 -0.058 0.000 0.759 179 G HN 0.325 nan 8.290 nan 0.000 0.562 180 P HA 0.011 nan 4.420 nan 0.000 0.220 180 P C 1.558 178.825 177.300 -0.057 0.000 1.148 180 P CA 0.990 64.044 63.100 -0.077 0.000 0.803 180 P CB 0.078 31.716 31.700 -0.103 0.000 0.782 181 K N -1.419 118.946 120.400 -0.057 0.000 2.525 181 K HA 0.161 4.498 4.320 0.028 0.000 0.192 181 K C 0.985 177.564 176.600 -0.034 0.000 1.029 181 K CA 0.605 56.865 56.287 -0.044 0.000 1.029 181 K CB -0.484 31.989 32.500 -0.046 0.000 0.814 181 K HN 0.126 nan 8.250 nan 0.000 0.503 182 G N 1.295 110.076 108.800 -0.032 0.000 2.198 182 G HA2 -0.221 3.755 3.960 0.028 0.000 0.257 182 G HA3 -0.221 3.755 3.960 0.028 0.000 0.257 182 G C -0.150 174.740 174.900 -0.017 0.000 1.042 182 G CA -0.041 45.046 45.100 -0.023 0.000 0.791 182 G HN 0.129 nan 8.290 nan 0.000 0.502 183 V N 0.400 120.302 119.914 -0.019 0.000 2.459 183 V HA 0.648 4.785 4.120 0.028 0.000 0.295 183 V C 0.687 176.777 176.094 -0.006 0.000 1.029 183 V CA -0.798 61.497 62.300 -0.009 0.000 0.874 183 V CB 1.644 33.458 31.823 -0.015 0.000 0.985 183 V HN 0.420 nan 8.190 nan 0.000 0.438 184 R N 2.725 123.228 120.500 0.006 0.000 2.668 184 R HA 0.857 5.214 4.340 0.028 0.000 0.279 184 R C -1.529 174.777 176.300 0.009 0.000 0.976 184 R CA -0.736 55.366 56.100 0.002 0.000 0.978 184 R CB 2.281 32.576 30.300 -0.009 0.000 1.133 184 R HN 0.492 nan 8.270 nan 0.000 0.484 185 V N 2.597 122.516 119.914 0.008 0.000 2.569 185 V HA 0.420 4.557 4.120 0.028 0.000 0.301 185 V C -0.698 175.403 176.094 0.012 0.000 1.044 185 V CA -0.921 61.386 62.300 0.011 0.000 0.874 185 V CB 1.781 33.610 31.823 0.010 0.000 1.002 185 V HN 0.796 nan 8.190 nan 0.000 0.424 186 N N 2.013 120.719 118.700 0.010 0.000 2.525 186 N HA 0.837 5.594 4.740 0.028 0.000 0.270 186 N C -0.879 174.638 175.510 0.010 0.000 1.321 186 N CA -0.470 52.587 53.050 0.012 0.000 0.797 186 N CB 2.822 41.316 38.487 0.011 0.000 1.529 186 N HN 0.785 nan 8.380 nan 0.000 0.491 187 A N 0.742 123.564 122.820 0.003 0.000 2.365 187 A HA 0.741 5.078 4.320 0.028 0.000 0.318 187 A C -0.694 176.869 177.584 -0.036 0.000 1.091 187 A CA -0.571 51.460 52.037 -0.010 0.000 0.763 187 A CB 0.757 19.744 19.000 -0.021 0.000 1.248 187 A HN 0.589 nan 8.150 nan 0.000 0.442 188 I N 1.643 122.193 120.570 -0.034 0.000 2.330 188 I HA 0.250 4.437 4.170 0.028 0.000 0.289 188 I C 0.437 176.486 176.117 -0.114 0.000 1.001 188 I CA -0.186 61.078 61.300 -0.060 0.000 1.193 188 I CB 1.883 39.879 38.000 -0.007 0.000 1.345 188 I HN 0.536 nan 8.210 nan 0.000 0.461 189 S N 5.826 121.361 115.700 -0.276 0.000 2.399 189 S HA 0.634 5.120 4.470 0.028 0.000 0.301 189 S C -0.022 174.485 174.600 -0.155 0.000 1.093 189 S CA -0.561 57.430 58.200 -0.348 0.000 1.077 189 S CB 0.227 62.818 63.200 -1.016 0.000 0.980 189 S HN 0.646 nan 8.310 nan 0.000 0.494 190 A N 4.109 126.936 122.820 0.012 0.000 2.306 190 A HA 0.783 5.120 4.320 0.028 0.000 0.314 190 A C 0.776 178.453 177.584 0.154 0.000 1.164 190 A CA -0.376 51.699 52.037 0.063 0.000 0.822 190 A CB 0.562 19.594 19.000 0.052 0.000 1.130 190 A HN 0.869 nan 8.150 nan 0.000 0.496 191 G N 0.805 109.673 108.800 0.113 0.000 2.616 191 G HA2 0.526 4.503 3.960 0.028 0.000 0.268 191 G HA3 0.526 4.503 3.960 0.028 0.000 0.268 191 G C -2.631 172.306 174.900 0.061 0.000 1.213 191 G CA -1.220 43.944 45.100 0.107 0.000 0.926 191 G HN 0.554 nan 8.290 nan 0.000 0.523 192 P HA 0.255 nan 4.420 nan 0.000 0.268 192 P C -0.560 176.787 177.300 0.079 0.000 1.205 192 P CA -0.299 62.844 63.100 0.072 0.000 0.771 192 P CB 1.128 32.898 31.700 0.117 0.000 0.858 193 V N 3.857 123.799 119.914 0.047 0.000 2.417 193 V HA 0.345 4.481 4.120 0.028 0.000 0.291 193 V C 0.973 176.859 176.094 -0.347 0.000 1.024 193 V CA -0.709 61.533 62.300 -0.097 0.000 0.861 193 V CB 1.295 33.085 31.823 -0.056 0.000 0.985 193 V HN 0.522 nan 8.190 nan 0.000 0.436 205 T N -0.149 114.590 114.554 0.308 0.000 2.759 205 T HA -0.132 4.235 4.350 0.028 0.000 0.269 205 T C 1.548 176.367 174.700 0.199 0.000 1.042 205 T CA 2.136 64.413 62.100 0.295 0.000 1.140 205 T CB -0.261 68.747 68.868 0.233 0.000 0.864 205 T HN 0.563 nan 8.240 nan 0.000 0.455 206 K N 0.502 121.097 120.400 0.324 0.000 2.057 206 K HA 0.006 4.342 4.320 0.028 0.000 0.207 206 K C 2.407 179.038 176.600 0.051 0.000 1.049 206 K CA 0.930 57.369 56.287 0.254 0.000 0.931 206 K CB -0.243 32.490 32.500 0.389 0.000 0.714 206 K HN 0.266 nan 8.250 nan 0.000 0.440 207 M N 0.291 119.693 119.600 -0.330 0.000 2.086 207 M HA -0.185 4.312 4.480 0.028 0.000 0.261 207 M C 1.629 177.709 176.300 -0.366 0.000 1.067 207 M CA 1.853 56.822 55.300 -0.552 0.000 1.116 207 M CB -0.439 31.445 32.600 -1.193 0.000 1.348 207 M HN 0.060 nan 8.290 nan 0.000 0.407 208 Y N 1.304 121.482 120.300 -0.203 0.000 2.165 208 Y HA -0.234 4.333 4.550 0.028 0.000 0.286 208 Y C 2.267 178.124 175.900 -0.072 0.000 1.155 208 Y CA 1.622 59.643 58.100 -0.131 0.000 1.164 208 Y CB -1.165 37.239 38.460 -0.094 0.000 0.978 208 Y HN 0.346 nan 8.280 nan 0.000 0.513 209 D N -0.533 119.934 120.400 0.112 0.000 2.117 209 D HA -0.100 4.557 4.640 0.028 0.000 0.198 209 D C 2.250 178.587 176.300 0.062 0.000 0.982 209 D CA 0.927 54.978 54.000 0.085 0.000 0.828 209 D CB -0.264 40.589 40.800 0.088 0.000 0.967 209 D HN 0.271 nan 8.370 nan 0.000 0.464 210 R N 0.399 120.927 120.500 0.045 0.000 2.081 210 R HA -0.075 4.281 4.340 0.028 0.000 0.235 210 R C 2.370 178.719 176.300 0.082 0.000 1.131 210 R CA 0.695 56.832 56.100 0.061 0.000 0.960 210 R CB -0.428 29.906 30.300 0.057 0.000 0.856 210 R HN 0.082 nan 8.270 nan 0.000 0.436 211 V N 0.987 120.901 119.914 0.000 0.000 2.287 211 V HA -0.271 3.866 4.120 0.028 0.000 0.248 211 V C 2.455 178.583 176.094 0.057 0.000 1.053 211 V CA 2.030 64.282 62.300 -0.081 0.000 1.027 211 V CB -0.733 30.902 31.823 -0.313 0.000 0.646 211 V HN 0.426 nan 8.190 nan 0.000 0.447 212 A N -0.980 121.868 122.820 0.047 0.000 1.972 212 A HA -0.285 4.052 4.320 0.028 0.000 0.219 212 A C 2.159 179.786 177.584 0.072 0.000 1.169 212 A CA 1.892 53.963 52.037 0.058 0.000 0.635 212 A CB -0.451 18.577 19.000 0.047 0.000 0.810 212 A HN 0.652 nan 8.150 nan 0.000 0.446 213 Q N -1.333 118.514 119.800 0.078 0.000 2.172 213 Q HA -0.081 4.275 4.340 0.028 0.000 0.200 213 Q C 1.789 177.833 176.000 0.075 0.000 0.964 213 Q CA 1.710 57.554 55.803 0.068 0.000 0.855 213 Q CB -0.113 28.663 28.738 0.063 0.000 0.918 213 Q HN 0.636 nan 8.270 nan 0.000 0.444 214 T N 0.295 114.922 114.554 0.123 0.000 3.031 214 T HA 0.195 4.561 4.350 0.028 0.000 0.254 214 T C 0.552 175.310 174.700 0.097 0.000 1.060 214 T CA 0.302 62.462 62.100 0.099 0.000 1.135 214 T CB 0.135 69.077 68.868 0.123 0.000 0.896 214 T HN 0.253 nan 8.240 nan 0.000 0.472 215 A N 2.434 125.371 122.820 0.196 0.000 2.540 215 A HA 0.287 4.624 4.320 0.028 0.000 0.239 215 A C -1.141 176.478 177.584 0.057 0.000 1.061 215 A CA -0.980 51.148 52.037 0.152 0.000 0.758 215 A CB 0.045 19.141 19.000 0.160 0.000 0.991 215 A HN 0.107 nan 8.150 nan 0.000 0.502 216 P HA -0.192 nan 4.420 nan 0.000 0.216 216 P C 1.088 178.395 177.300 0.011 0.000 1.154 216 P CA 1.322 64.423 63.100 0.001 0.000 0.865 216 P CB 0.010 31.702 31.700 -0.014 0.000 0.789 217 L N -2.098 119.138 121.223 0.022 0.000 2.610 217 L HA 0.074 4.431 4.340 0.028 0.000 0.232 217 L C 0.410 177.292 176.870 0.020 0.000 1.149 217 L CA 0.190 55.040 54.840 0.017 0.000 0.872 217 L CB -0.445 41.624 42.059 0.018 0.000 0.992 217 L HN -0.020 nan 8.230 nan 0.000 0.447 218 R N 1.166 121.684 120.500 0.030 0.000 3.525 218 R HA -0.175 4.182 4.340 0.028 0.000 0.276 218 R C -0.181 176.136 176.300 0.027 0.000 1.116 218 R CA 0.797 56.916 56.100 0.031 0.000 0.745 218 R CB -2.183 28.130 30.300 0.021 0.000 1.185 218 R HN 0.685 nan 8.270 nan 0.000 0.454 219 R N -1.855 118.662 120.500 0.028 0.000 2.712 219 R HA 0.424 4.780 4.340 0.028 0.000 0.272 219 R C -0.915 175.394 176.300 0.015 0.000 1.032 219 R CA -1.062 55.048 56.100 0.017 0.000 0.874 219 R CB 0.880 31.183 30.300 0.006 0.000 1.256 219 R HN -0.118 nan 8.270 nan 0.000 0.468 220 N N 0.696 119.395 118.700 -0.001 0.000 2.445 220 N HA 0.287 5.044 4.740 0.028 0.000 0.264 220 N C 0.258 175.758 175.510 -0.016 0.000 1.227 220 N CA -0.358 52.686 53.050 -0.011 0.000 0.963 220 N CB 0.926 39.394 38.487 -0.031 0.000 1.188 220 N HN 0.512 nan 8.380 nan 0.000 0.491 221 I N -1.843 118.721 120.570 -0.010 0.000 3.079 221 I HA 0.303 4.490 4.170 0.028 0.000 0.295 221 I C 0.994 177.095 176.117 -0.027 0.000 1.094 221 I CA -0.554 60.742 61.300 -0.007 0.000 1.295 221 I CB 0.523 38.529 38.000 0.011 0.000 1.443 221 I HN 0.417 nan 8.210 nan 0.000 0.607 222 T N -0.330 114.213 114.554 -0.019 0.000 2.950 222 T HA 0.292 4.659 4.350 0.028 0.000 0.288 222 T C 0.573 175.269 174.700 -0.008 0.000 1.035 222 T CA -0.564 61.521 62.100 -0.025 0.000 1.028 222 T CB 1.719 70.575 68.868 -0.020 0.000 1.109 222 T HN 0.820 nan 8.240 nan 0.000 0.514 223 Q N -0.053 119.744 119.800 -0.005 0.000 2.096 223 Q HA -0.194 4.163 4.340 0.028 0.000 0.204 223 Q C 2.066 178.082 176.000 0.026 0.000 0.982 223 Q CA 1.961 57.775 55.803 0.018 0.000 0.850 223 Q CB -0.120 28.636 28.738 0.030 0.000 0.901 223 Q HN 0.914 nan 8.270 nan 0.000 0.422 224 E N 0.111 120.323 120.200 0.020 0.000 2.153 224 E HA -0.216 4.150 4.350 0.028 0.000 0.194 224 E C 1.583 178.191 176.600 0.013 0.000 0.988 224 E CA 0.992 57.404 56.400 0.019 0.000 0.811 224 E CB 0.134 29.842 29.700 0.014 0.000 0.746 224 E HN 0.392 nan 8.360 nan 0.000 0.466 225 E N -0.310 119.895 120.200 0.009 0.000 2.110 225 E HA -0.168 4.198 4.350 0.028 0.000 0.193 225 E C 2.109 178.718 176.600 0.015 0.000 0.988 225 E CA 1.283 57.688 56.400 0.008 0.000 0.804 225 E CB 0.183 29.886 29.700 0.005 0.000 0.745 225 E HN 0.155 nan 8.360 nan 0.000 0.458 226 V N 0.547 120.473 119.914 0.020 0.000 2.323 226 V HA -0.154 3.982 4.120 0.028 0.000 0.244 226 V C 2.357 178.466 176.094 0.025 0.000 1.041 226 V CA 1.857 64.172 62.300 0.025 0.000 1.025 226 V CB -0.983 30.858 31.823 0.029 0.000 0.656 226 V HN 0.395 nan 8.190 nan 0.000 0.451 227 G N 0.461 109.275 108.800 0.023 0.000 2.476 227 G HA2 -0.308 3.669 3.960 0.028 0.000 0.218 227 G HA3 -0.308 3.669 3.960 0.028 0.000 0.218 227 G C 1.452 176.359 174.900 0.012 0.000 1.164 227 G CA 1.123 46.230 45.100 0.013 0.000 0.768 227 G HN 0.502 nan 8.290 nan 0.000 0.560 228 N N 0.114 118.825 118.700 0.018 0.000 2.166 228 N HA -0.073 4.684 4.740 0.028 0.000 0.186 228 N C 2.052 177.599 175.510 0.060 0.000 1.019 228 N CA 0.913 53.978 53.050 0.027 0.000 0.856 228 N CB -0.380 38.114 38.487 0.012 0.000 0.993 228 N HN 0.298 nan 8.380 nan 0.000 0.426 229 L N 0.799 122.056 121.223 0.057 0.000 2.093 229 L HA 0.078 4.434 4.340 0.028 0.000 0.208 229 L C 2.015 178.956 176.870 0.117 0.000 1.085 229 L CA 1.669 56.570 54.840 0.102 0.000 0.755 229 L CB -1.075 41.024 42.059 0.067 0.000 0.904 229 L HN 0.117 nan 8.230 nan 0.000 0.435 230 G N -0.401 108.430 108.800 0.051 0.000 2.422 230 G HA2 -0.267 3.710 3.960 0.028 0.000 0.218 230 G HA3 -0.267 3.710 3.960 0.028 0.000 0.218 230 G C 1.565 176.441 174.900 -0.040 0.000 1.146 230 G CA 0.895 46.000 45.100 0.008 0.000 0.769 230 G HN 0.414 nan 8.290 nan 0.000 0.547 231 L N -0.026 121.182 121.223 -0.025 0.000 1.989 231 L HA 0.010 4.367 4.340 0.028 0.000 0.211 231 L C 2.460 179.303 176.870 -0.045 0.000 1.071 231 L CA 1.999 56.800 54.840 -0.064 0.000 0.749 231 L CB -0.831 41.217 42.059 -0.020 0.000 0.890 231 L HN 0.233 nan 8.230 nan 0.000 0.431 232 F N -0.193 119.710 119.950 -0.078 0.000 2.069 232 F HA -0.239 4.289 4.527 0.002 0.000 0.298 232 F C 2.107 177.867 175.800 -0.067 0.000 1.113 232 F CA 2.022 59.986 58.000 -0.060 0.000 1.214 232 F CB -0.566 38.413 39.000 -0.034 0.000 0.978 232 F HN 0.074 nan 8.300 nan 0.000 0.474 233 L N -0.151 120.941 121.223 -0.218 0.000 2.079 233 L HA -0.241 4.116 4.340 0.028 0.000 0.210 233 L C 2.465 179.156 176.870 -0.299 0.000 1.081 233 L CA 1.186 55.846 54.840 -0.301 0.000 0.752 233 L CB -0.675 41.349 42.059 -0.060 0.000 0.896 233 L HN 0.277 nan 8.230 nan 0.000 0.433 234 L N -0.874 120.174 121.223 -0.292 0.000 2.179 234 L HA -0.033 4.324 4.340 0.028 0.000 0.208 234 L C 1.743 178.384 176.870 -0.382 0.000 1.096 234 L CA 0.041 54.646 54.840 -0.392 0.000 0.779 234 L CB -0.344 41.308 42.059 -0.679 0.000 0.922 234 L HN 0.310 nan 8.230 nan 0.000 0.443 235 S N -0.225 115.270 115.700 -0.340 0.000 2.589 235 S HA 0.092 4.579 4.470 0.028 0.000 0.265 235 S C -1.694 172.803 174.600 -0.172 0.000 1.342 235 S CA -0.984 57.089 58.200 -0.211 0.000 1.005 235 S CB 0.462 63.568 63.200 -0.157 0.000 0.909 235 S HN -0.094 nan 8.310 nan 0.000 0.555 236 P HA 0.084 nan 4.420 nan 0.000 0.230 236 P C 1.096 178.337 177.300 -0.099 0.000 1.158 236 P CA 0.619 63.679 63.100 -0.065 0.000 0.769 236 P CB -0.129 31.561 31.700 -0.016 0.000 0.807 237 L N -1.236 119.912 121.223 -0.125 0.000 2.265 237 L HA -0.089 4.268 4.340 0.028 0.000 0.215 237 L C 1.862 178.590 176.870 -0.237 0.000 1.117 237 L CA 1.129 55.925 54.840 -0.074 0.000 0.782 237 L CB -0.795 41.328 42.059 0.106 0.000 0.914 237 L HN -0.041 nan 8.230 nan 0.000 0.441 238 A N -0.677 121.811 122.820 -0.553 0.000 2.507 238 A HA 0.115 4.452 4.320 0.028 0.000 0.270 238 A C 2.027 179.474 177.584 -0.228 0.000 1.318 238 A CA 0.423 52.123 52.037 -0.562 0.000 0.924 238 A CB -0.319 18.111 19.000 -0.950 0.000 1.061 238 A HN 0.385 nan 8.150 nan 0.000 0.516 239 S N -1.050 114.569 115.700 -0.134 0.000 2.440 239 S HA -0.079 4.408 4.470 0.028 0.000 0.238 239 S C 1.588 176.164 174.600 -0.039 0.000 1.010 239 S CA 1.374 59.532 58.200 -0.071 0.000 0.972 239 S CB -0.436 62.739 63.200 -0.041 0.000 0.774 239 S HN 0.671 nan 8.310 nan 0.000 0.501 240 G N 0.385 109.170 108.800 -0.025 0.000 3.042 240 G HA2 0.411 4.388 3.960 0.028 0.000 0.212 240 G HA3 0.411 4.388 3.960 0.028 0.000 0.212 240 G C 0.275 175.177 174.900 0.004 0.000 1.166 240 G CA -0.404 44.695 45.100 -0.002 0.000 0.767 240 G HN 0.549 nan 8.290 nan 0.000 0.546 241 I N 1.234 121.798 120.570 -0.011 0.000 2.328 241 I HA 0.412 4.599 4.170 0.028 0.000 0.287 241 I C -0.324 175.792 176.117 -0.002 0.000 1.012 241 I CA -0.219 61.086 61.300 0.007 0.000 1.195 241 I CB 1.998 40.010 38.000 0.019 0.000 1.350 241 I HN -0.145 nan 8.210 nan 0.000 0.464 242 T N 3.404 117.965 114.554 0.012 0.000 2.923 242 T HA 0.557 4.924 4.350 0.028 0.000 0.311 242 T C 0.450 175.163 174.700 0.022 0.000 1.183 242 T CA 0.346 62.453 62.100 0.012 0.000 1.020 242 T CB 1.585 70.458 68.868 0.008 0.000 1.165 242 T HN 0.928 nan 8.240 nan 0.000 0.482 243 G N 2.314 111.128 108.800 0.024 0.000 2.148 243 G HA2 -0.183 3.794 3.960 0.028 0.000 0.254 243 G HA3 -0.183 3.794 3.960 0.028 0.000 0.254 243 G C -0.089 174.831 174.900 0.033 0.000 0.981 243 G CA 0.711 45.828 45.100 0.028 0.000 0.670 243 G HN 0.836 nan 8.290 nan 0.000 0.528 244 E N -0.198 120.023 120.200 0.035 0.000 2.242 244 E HA 0.603 4.969 4.350 0.028 0.000 0.275 244 E C 0.046 176.667 176.600 0.036 0.000 1.002 244 E CA -0.607 55.821 56.400 0.047 0.000 0.841 244 E CB 1.561 31.297 29.700 0.059 0.000 1.109 244 E HN 0.282 nan 8.360 nan 0.000 0.394 245 V N 4.965 124.905 119.914 0.043 0.000 2.328 245 V HA 0.297 4.433 4.120 0.028 0.000 0.278 245 V C -0.590 175.509 176.094 0.008 0.000 1.021 245 V CA -0.807 61.483 62.300 -0.016 0.000 0.838 245 V CB 1.276 33.075 31.823 -0.040 0.000 0.999 245 V HN 0.508 nan 8.190 nan 0.000 0.447 246 V N 5.777 125.673 119.914 -0.030 0.000 2.370 246 V HA 0.388 4.525 4.120 0.028 0.000 0.279 246 V C -0.639 175.421 176.094 -0.056 0.000 1.029 246 V CA -0.783 61.544 62.300 0.046 0.000 0.870 246 V CB 1.119 32.989 31.823 0.079 0.000 0.984 246 V HN 0.692 nan 8.190 nan 0.000 0.451 247 Y N 3.265 123.550 120.300 -0.025 0.000 2.365 247 Y HA 0.417 4.982 4.550 0.025 0.000 0.340 247 Y C 0.335 176.229 175.900 -0.011 0.000 1.016 247 Y CA -0.203 57.853 58.100 -0.073 0.000 1.196 247 Y CB 1.662 39.995 38.460 -0.211 0.000 1.167 247 Y HN 0.394 nan 8.280 nan 0.000 0.509 248 V N 5.799 125.766 119.914 0.089 0.000 2.250 248 V HA 0.338 4.475 4.120 0.028 0.000 0.268 248 V C -0.656 175.489 176.094 0.085 0.000 1.043 248 V CA -0.252 62.095 62.300 0.078 0.000 0.814 248 V CB 0.296 32.144 31.823 0.042 0.000 1.072 248 V HN 0.919 nan 8.190 nan 0.000 0.451 249 D N 4.533 125.003 120.400 0.117 0.000 2.651 249 D HA 0.236 4.893 4.640 0.028 0.000 0.280 249 D C 0.686 177.052 176.300 0.109 0.000 1.496 249 D CA 0.330 54.398 54.000 0.113 0.000 0.792 249 D CB 0.368 41.263 40.800 0.158 0.000 1.144 249 D HN 1.074 nan 8.370 nan 0.000 0.470 250 A N 0.063 122.933 122.820 0.084 0.000 2.816 250 A HA 0.059 4.396 4.320 0.028 0.000 0.270 250 A C 1.829 179.460 177.584 0.078 0.000 1.413 250 A CA 1.574 53.652 52.037 0.067 0.000 0.866 250 A CB -2.151 16.882 19.000 0.054 0.000 1.032 250 A HN 1.649 nan 8.150 nan 0.000 0.642 251 G N -3.426 105.433 108.800 0.098 0.000 2.179 251 G HA2 -0.375 3.602 3.960 0.028 0.000 0.260 251 G HA3 -0.375 3.602 3.960 0.028 0.000 0.260 251 G C 0.753 175.680 174.900 0.044 0.000 0.977 251 G CA 1.438 46.574 45.100 0.059 0.000 0.641 251 G HN 1.957 nan 8.290 nan 0.000 0.533 252 Y N 1.503 121.782 120.300 -0.036 0.000 2.114 252 Y HA -0.246 4.320 4.550 0.027 0.000 0.282 252 Y C 2.619 178.415 175.900 -0.174 0.000 1.165 252 Y CA 2.863 60.902 58.100 -0.102 0.000 1.148 252 Y CB -0.466 37.923 38.460 -0.117 0.000 0.972 252 Y HN 0.718 nan 8.280 nan 0.000 0.504 253 H N -0.408 118.501 119.070 -0.268 0.000 2.561 253 H HA -0.050 4.521 4.556 0.026 0.000 0.278 253 H C 1.853 176.975 175.328 -0.343 0.000 1.014 253 H CA 1.195 56.975 56.048 -0.447 0.000 1.211 253 H CB -0.862 28.623 29.762 -0.462 0.000 1.365 253 H HN 0.578 nan 8.280 nan 0.000 0.594 254 I N -1.900 118.261 120.570 -0.682 0.000 3.111 254 I HA 0.066 4.253 4.170 0.028 0.000 0.272 254 I C 0.120 176.025 176.117 -0.353 0.000 1.268 254 I CA -0.019 60.942 61.300 -0.565 0.000 1.467 254 I CB -0.060 37.696 38.000 -0.405 0.000 1.087 254 I HN 0.074 nan 8.210 nan 0.000 0.467 255 M N 2.062 121.452 119.600 -0.349 0.000 2.217 255 M HA 0.241 4.738 4.480 0.028 0.000 0.354 255 M C 1.199 177.359 176.300 -0.234 0.000 1.225 255 M CA -0.078 55.056 55.300 -0.277 0.000 1.137 255 M CB 0.665 33.074 32.600 -0.318 0.000 1.576 255 M HN 0.187 nan 8.290 nan 0.000 0.461 256 G N 3.594 112.299 108.800 -0.160 0.000 3.088 256 G HA2 0.370 4.347 3.960 0.028 0.000 0.217 256 G HA3 0.370 4.347 3.960 0.028 0.000 0.217 256 G C 0.301 175.149 174.900 -0.087 0.000 1.159 256 G CA -0.092 44.941 45.100 -0.112 0.000 0.760 256 G HN 0.688 nan 8.290 nan 0.000 0.550 257 M N -1.317 118.223 119.600 -0.100 0.000 2.732 257 M HA 0.512 5.009 4.480 0.028 0.000 0.272 257 M C -1.368 174.883 176.300 -0.081 0.000 1.203 257 M CA -1.050 54.208 55.300 -0.070 0.000 0.841 257 M CB 1.480 34.054 32.600 -0.043 0.000 1.685 257 M HN 0.011 nan 8.290 nan 0.000 0.492 258 E N 2.133 122.308 120.200 -0.043 0.000 2.366 258 E HA 0.628 4.995 4.350 0.028 0.000 0.266 258 E C -1.424 175.172 176.600 -0.006 0.000 1.051 258 E CA -0.751 55.639 56.400 -0.018 0.000 0.884 258 E CB 1.305 31.026 29.700 0.034 0.000 1.006 258 E HN 0.684 nan 8.360 nan 0.000 0.417 259 L N 0.000 121.226 121.223 0.005 0.000 2.949 259 L HA 0.000 4.357 4.340 0.028 0.000 0.249 259 L CA 0.000 54.844 54.840 0.007 0.000 0.813 259 L CB 0.000 42.062 42.059 0.004 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502