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 2h00_1_B DATA FIRST_RESID 8 DATA SEQUENCE NFKDPEAVRA LTCTLLREDF GLSIDIPLER LIPTVPLRLN YIHWVEDLIG DATA SEQUENCE HQDSDKSTLR RGIDIGTGAS CIYPLLGATL NGWYFLATEV DDMCFNYAKK DATA SEQUENCE NVEQNNLSDL IKVVKVPQKT LLMDXXXXXX XIIYDFCMCN PPFFANQLXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGGE LEFVKRIIHD SLQLKKRLRW DATA SEQUENCE YSCMLGKKCS LAPLKEELRI QGVPKVTYTE FCQGRTMRWA LAWSFY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.256 175.510 -0.423 0.000 1.280 8 N CA 0.000 52.852 53.050 -0.330 0.000 0.885 8 N CB 0.000 38.397 38.487 -0.150 0.000 1.341 9 F N 1.860 121.805 119.950 -0.009 0.000 2.816 9 F HA 0.259 4.786 4.527 0.001 0.000 0.302 9 F C 1.764 177.557 175.800 -0.011 0.000 1.178 9 F CA 0.282 58.275 58.000 -0.011 0.000 1.421 9 F CB 0.302 39.295 39.000 -0.011 0.000 1.114 9 F HN 0.383 nan 8.300 nan 0.000 0.573 10 K N -0.404 120.039 120.400 0.072 0.000 2.400 10 K HA 0.005 4.325 4.320 0.000 0.000 0.194 10 K C -0.171 176.432 176.600 0.005 0.000 1.033 10 K CA 0.221 56.532 56.287 0.041 0.000 1.021 10 K CB 0.071 32.587 32.500 0.027 0.000 0.808 10 K HN 0.080 nan 8.250 nan 0.000 0.505 11 D N 1.661 122.042 120.400 -0.033 0.000 2.312 11 D HA 0.049 4.689 4.640 0.000 0.000 0.252 11 D C -1.887 174.396 176.300 -0.029 0.000 1.150 11 D CA -1.874 52.098 54.000 -0.046 0.000 0.870 11 D CB 1.421 42.172 40.800 -0.083 0.000 1.153 11 D HN -0.154 nan 8.370 nan 0.000 0.457 12 P HA -0.174 nan 4.420 nan 0.000 0.218 12 P C 1.250 178.538 177.300 -0.020 0.000 1.146 12 P CA 0.976 64.067 63.100 -0.016 0.000 0.813 12 P CB 0.440 32.125 31.700 -0.024 0.000 0.778 13 E N -0.036 120.144 120.200 -0.034 0.000 2.072 13 E HA -0.172 4.178 4.350 0.000 0.000 0.191 13 E C 1.912 178.492 176.600 -0.034 0.000 0.985 13 E CA 1.272 57.650 56.400 -0.037 0.000 0.801 13 E CB -0.590 29.083 29.700 -0.046 0.000 0.750 13 E HN 0.096 nan 8.360 nan 0.000 0.452 14 A N 0.611 123.391 122.820 -0.066 0.000 1.930 14 A HA -0.074 4.246 4.320 0.000 0.000 0.217 14 A C 2.388 180.047 177.584 0.125 0.000 1.175 14 A CA 1.247 53.239 52.037 -0.075 0.000 0.627 14 A CB -0.512 18.258 19.000 -0.383 0.000 0.815 14 A HN 0.228 nan 8.150 nan 0.000 0.443 15 V N 0.167 120.149 119.914 0.114 0.000 2.343 15 V HA -0.254 3.867 4.120 0.000 0.000 0.247 15 V C 2.628 178.761 176.094 0.065 0.000 1.051 15 V CA 2.265 64.641 62.300 0.126 0.000 1.036 15 V CB -0.840 31.023 31.823 0.067 0.000 0.654 15 V HN 0.681 nan 8.190 nan 0.000 0.451 16 R N 0.306 120.821 120.500 0.025 0.000 2.081 16 R HA -0.150 4.191 4.340 0.000 0.000 0.235 16 R C 2.306 178.617 176.300 0.018 0.000 1.131 16 R CA 1.649 57.749 56.100 0.000 0.000 0.960 16 R CB -0.436 29.850 30.300 -0.023 0.000 0.856 16 R HN 0.475 nan 8.270 nan 0.000 0.436 17 A N 1.489 124.331 122.820 0.037 0.000 1.858 17 A HA -0.177 4.144 4.320 0.000 0.000 0.216 17 A C 2.193 179.819 177.584 0.071 0.000 1.190 17 A CA 1.386 53.452 52.037 0.048 0.000 0.617 17 A CB -0.785 18.244 19.000 0.049 0.000 0.827 17 A HN 0.463 nan 8.150 nan 0.000 0.443 18 L N -0.614 120.682 121.223 0.121 0.000 2.021 18 L HA -0.234 4.106 4.340 0.000 0.000 0.215 18 L C 2.617 179.508 176.870 0.035 0.000 1.074 18 L CA 2.437 57.333 54.840 0.093 0.000 0.760 18 L CB -0.470 41.656 42.059 0.113 0.000 0.889 18 L HN 0.418 nan 8.230 nan 0.000 0.433 19 T N -1.257 113.312 114.554 0.025 0.000 2.732 19 T HA -0.179 4.171 4.350 0.000 0.000 0.261 19 T C 1.898 176.603 174.700 0.009 0.000 1.040 19 T CA 1.489 63.591 62.100 0.002 0.000 1.145 19 T CB -0.431 68.423 68.868 -0.023 0.000 0.866 19 T HN 0.505 nan 8.240 nan 0.000 0.427 20 C N 1.798 121.102 119.300 0.007 0.000 2.432 20 C HA -0.097 4.364 4.460 0.000 0.000 0.277 20 C C 3.317 178.320 174.990 0.023 0.000 1.249 20 C CA 1.575 60.599 59.018 0.009 0.000 1.725 20 C CB -1.390 26.352 27.740 0.004 0.000 2.028 20 C HN 0.816 nan 8.230 nan 0.000 0.477 21 T N 0.009 114.579 114.554 0.025 0.000 2.777 21 T HA -0.170 4.180 4.350 0.000 0.000 0.266 21 T C 1.740 176.454 174.700 0.024 0.000 1.040 21 T CA 1.615 63.729 62.100 0.024 0.000 1.141 21 T CB -0.550 68.332 68.868 0.025 0.000 0.868 21 T HN 0.362 nan 8.240 nan 0.000 0.444 22 L N 0.494 121.734 121.223 0.028 0.000 2.079 22 L HA 0.149 4.489 4.340 0.000 0.000 0.210 22 L C 2.338 179.273 176.870 0.108 0.000 1.081 22 L CA 1.467 56.331 54.840 0.039 0.000 0.752 22 L CB -0.685 41.395 42.059 0.036 0.000 0.896 22 L HN 0.334 nan 8.230 nan 0.000 0.433 23 L N -0.942 120.356 121.223 0.125 0.000 1.973 23 L HA -0.165 4.175 4.340 0.000 0.000 0.208 23 L C 2.843 179.817 176.870 0.173 0.000 1.073 23 L CA 1.315 56.284 54.840 0.215 0.000 0.746 23 L CB -0.711 41.397 42.059 0.082 0.000 0.891 23 L HN 0.229 nan 8.230 nan 0.000 0.433 24 R N 0.455 121.003 120.500 0.080 0.000 2.112 24 R HA -0.223 4.117 4.340 0.000 0.000 0.242 24 R C 2.098 178.411 176.300 0.022 0.000 1.137 24 R CA 2.118 58.245 56.100 0.045 0.000 0.944 24 R CB -0.430 29.885 30.300 0.024 0.000 0.857 24 R HN 0.503 nan 8.270 nan 0.000 0.435 25 E N -0.494 119.707 120.200 0.003 0.000 2.028 25 E HA -0.163 4.187 4.350 0.000 0.000 0.191 25 E C 1.641 178.185 176.600 -0.095 0.000 0.988 25 E CA 1.002 57.379 56.400 -0.037 0.000 0.799 25 E CB -0.143 29.535 29.700 -0.038 0.000 0.755 25 E HN 0.347 nan 8.360 nan 0.000 0.447 26 D N -1.346 118.968 120.400 -0.144 0.000 2.333 26 D HA -0.008 4.633 4.640 0.000 0.000 0.208 26 D C 0.504 176.358 176.300 -0.743 0.000 0.984 26 D CA 0.534 54.278 54.000 -0.427 0.000 0.873 26 D CB 0.423 40.924 40.800 -0.499 0.000 0.935 26 D HN 0.086 nan 8.370 nan 0.000 0.521 27 F N -1.428 118.501 119.950 -0.035 0.000 2.915 27 F HA 0.242 4.769 4.527 0.000 0.000 0.347 27 F C 1.531 177.310 175.800 -0.035 0.000 1.104 27 F CA 0.181 58.158 58.000 -0.039 0.000 1.126 27 F CB 0.883 39.852 39.000 -0.052 0.000 1.145 27 F HN -0.093 nan 8.300 nan 0.000 0.541 28 G N 1.703 110.559 108.800 0.092 0.000 2.153 28 G HA2 -0.308 3.653 3.960 0.000 0.000 0.252 28 G HA3 -0.308 3.653 3.960 0.000 0.000 0.252 28 G C -0.084 174.850 174.900 0.056 0.000 0.994 28 G CA 0.095 45.227 45.100 0.053 0.000 0.698 28 G HN 0.279 nan 8.290 nan 0.000 0.521 29 L N 1.165 122.436 121.223 0.080 0.000 2.282 29 L HA 0.580 4.920 4.340 0.000 0.000 0.288 29 L C 0.246 177.132 176.870 0.026 0.000 1.033 29 L CA -0.561 54.303 54.840 0.040 0.000 0.807 29 L CB 1.974 44.046 42.059 0.020 0.000 1.209 29 L HN 0.067 nan 8.230 nan 0.000 0.423 30 S N 4.916 120.622 115.700 0.010 0.000 2.420 30 S HA 0.592 5.063 4.470 0.000 0.000 0.313 30 S C -0.269 174.331 174.600 -0.001 0.000 1.079 30 S CA -0.537 57.667 58.200 0.007 0.000 1.104 30 S CB 0.523 63.726 63.200 0.006 0.000 0.969 30 S HN 0.497 nan 8.310 nan 0.000 0.471 31 I N 0.002 120.571 120.570 -0.002 0.000 2.530 31 I HA 0.661 4.832 4.170 0.000 0.000 0.297 31 I C -1.057 175.069 176.117 0.015 0.000 1.011 31 I CA -0.800 60.499 61.300 -0.002 0.000 1.107 31 I CB 1.730 39.714 38.000 -0.027 0.000 1.285 31 I HN 0.218 nan 8.210 nan 0.000 0.436 32 D N 7.647 128.077 120.400 0.050 0.000 2.193 32 D HA 0.595 5.235 4.640 0.000 0.000 0.244 32 D C -0.349 176.011 176.300 0.100 0.000 1.064 32 D CA 0.017 54.073 54.000 0.094 0.000 0.845 32 D CB 2.555 43.447 40.800 0.152 0.000 1.148 32 D HN 0.665 nan 8.370 nan 0.000 0.464 33 I N -1.481 119.063 120.570 -0.043 0.000 2.656 33 I HA 0.489 4.659 4.170 0.000 0.000 0.292 33 I C -2.977 172.918 176.117 -0.369 0.000 1.144 33 I CA -2.363 58.768 61.300 -0.281 0.000 1.038 33 I CB 2.714 40.595 38.000 -0.199 0.000 1.244 33 I HN -0.029 nan 8.210 nan 0.000 0.420 34 P HA 0.322 nan 4.420 nan 0.000 0.281 34 P C 0.367 177.532 177.300 -0.225 0.000 1.249 34 P CA -0.552 62.308 63.100 -0.401 0.000 0.810 34 P CB 2.059 33.455 31.700 -0.506 0.000 1.008 35 L N 0.769 121.915 121.223 -0.128 0.000 2.465 35 L HA -0.089 4.251 4.340 0.000 0.000 0.224 35 L C 1.719 178.543 176.870 -0.078 0.000 1.145 35 L CA 1.166 55.954 54.840 -0.087 0.000 0.834 35 L CB -0.560 41.467 42.059 -0.053 0.000 0.944 35 L HN 0.358 nan 8.230 nan 0.000 0.451 36 E N -0.319 119.830 120.200 -0.084 0.000 2.418 36 E HA 0.015 4.365 4.350 0.000 0.000 0.197 36 E C 0.257 176.816 176.600 -0.068 0.000 1.026 36 E CA 0.478 56.844 56.400 -0.057 0.000 0.862 36 E CB 0.186 29.864 29.700 -0.036 0.000 0.799 36 E HN 0.168 nan 8.360 nan 0.000 0.518 37 R N 0.186 120.622 120.500 -0.107 0.000 2.854 37 R HA 0.307 4.647 4.340 0.000 0.000 0.271 37 R C -0.540 175.692 176.300 -0.114 0.000 0.994 37 R CA -1.394 54.640 56.100 -0.110 0.000 0.945 37 R CB 0.936 31.151 30.300 -0.141 0.000 1.194 37 R HN 0.055 nan 8.270 nan 0.000 0.476 38 L N 1.966 123.122 121.223 -0.111 0.000 2.593 38 L HA 0.054 4.395 4.340 0.000 0.000 0.287 38 L C -0.357 176.439 176.870 -0.123 0.000 1.243 38 L CA 0.980 55.750 54.840 -0.116 0.000 0.890 38 L CB -0.003 41.972 42.059 -0.141 0.000 1.134 38 L HN 0.468 nan 8.230 nan 0.000 0.502 39 I N 7.759 128.267 120.570 -0.105 0.000 2.312 39 I HA 0.330 4.500 4.170 0.000 0.000 0.290 39 I C -1.786 174.267 176.117 -0.106 0.000 1.008 39 I CA -1.795 59.444 61.300 -0.102 0.000 1.226 39 I CB 1.041 38.997 38.000 -0.072 0.000 1.371 39 I HN 0.650 nan 8.210 nan 0.000 0.468 40 P HA 0.177 nan 4.420 nan 0.000 0.274 40 P C -0.645 176.589 177.300 -0.111 0.000 1.237 40 P CA -0.257 62.755 63.100 -0.147 0.000 0.793 40 P CB 0.825 32.399 31.700 -0.210 0.000 0.977 41 T N -2.166 112.326 114.554 -0.102 0.000 2.792 41 T HA 0.296 4.646 4.350 0.000 0.000 0.280 41 T C 1.132 175.780 174.700 -0.087 0.000 0.990 41 T CA -0.734 61.320 62.100 -0.077 0.000 0.960 41 T CB 0.829 69.662 68.868 -0.059 0.000 0.939 41 T HN 0.037 nan 8.240 nan 0.000 0.439 42 V N 3.664 123.533 119.914 -0.075 0.000 2.295 42 V HA -0.040 4.080 4.120 0.000 0.000 0.246 42 V C -0.530 175.526 176.094 -0.064 0.000 1.049 42 V CA 1.343 63.594 62.300 -0.081 0.000 1.024 42 V CB -1.457 30.346 31.823 -0.034 0.000 0.648 42 V HN 0.680 nan 8.190 nan 0.000 0.447 43 P HA -0.132 nan 4.420 nan 0.000 0.218 43 P C 1.815 179.067 177.300 -0.081 0.000 1.148 43 P CA 1.150 64.230 63.100 -0.034 0.000 0.822 43 P CB -0.010 31.674 31.700 -0.027 0.000 0.784 44 L N -0.954 120.210 121.223 -0.098 0.000 2.179 44 L HA 0.030 4.370 4.340 0.000 0.000 0.208 44 L C 2.308 179.079 176.870 -0.167 0.000 1.096 44 L CA 1.546 56.290 54.840 -0.160 0.000 0.779 44 L CB -0.690 41.304 42.059 -0.108 0.000 0.922 44 L HN -0.200 nan 8.230 nan 0.000 0.443 45 R N -1.161 119.307 120.500 -0.054 0.000 2.115 45 R HA -0.060 4.280 4.340 0.000 0.000 0.226 45 R C 2.164 178.460 176.300 -0.007 0.000 1.100 45 R CA 1.065 57.227 56.100 0.104 0.000 0.980 45 R CB -0.333 30.007 30.300 0.066 0.000 0.875 45 R HN 0.328 nan 8.270 nan 0.000 0.445 46 L N 0.943 122.088 121.223 -0.130 0.000 2.046 46 L HA -0.198 4.142 4.340 0.000 0.000 0.208 46 L C 1.794 178.521 176.870 -0.238 0.000 1.077 46 L CA 1.047 55.745 54.840 -0.235 0.000 0.747 46 L CB -0.520 41.469 42.059 -0.117 0.000 0.896 46 L HN 0.197 nan 8.230 nan 0.000 0.432 47 N N -0.479 118.093 118.700 -0.214 0.000 2.061 47 N HA -0.272 4.468 4.740 0.000 0.000 0.193 47 N C 1.750 177.037 175.510 -0.372 0.000 1.030 47 N CA 1.448 54.308 53.050 -0.316 0.000 0.856 47 N CB -0.634 37.457 38.487 -0.660 0.000 1.023 47 N HN 0.277 nan 8.380 nan 0.000 0.424 48 Y N 1.928 121.826 120.300 -0.670 0.000 2.145 48 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 48 Y C 2.231 178.092 175.900 -0.066 0.000 1.145 48 Y CA 0.778 58.698 58.100 -0.300 0.000 1.148 48 Y CB -0.640 37.680 38.460 -0.233 0.000 0.981 48 Y HN -0.068 nan 8.280 nan 0.000 0.507 49 I N -0.019 120.423 120.570 -0.214 0.000 2.151 49 I HA -0.372 3.798 4.170 0.000 0.000 0.243 49 I C 2.405 178.439 176.117 -0.138 0.000 1.080 49 I CA 1.915 63.046 61.300 -0.282 0.000 1.339 49 I CB -1.305 36.461 38.000 -0.391 0.000 1.039 49 I HN 0.343 nan 8.210 nan 0.000 0.409 50 H N -1.862 117.212 119.070 0.007 0.000 2.428 50 H HA -0.196 4.360 4.556 0.000 0.000 0.296 50 H C 1.949 177.365 175.328 0.147 0.000 1.062 50 H CA 1.220 57.298 56.048 0.050 0.000 1.350 50 H CB -0.462 29.328 29.762 0.047 0.000 1.403 50 H HN 0.464 nan 8.280 nan 0.000 0.533 51 W N 1.837 123.224 121.300 0.144 0.000 2.355 51 W HA -0.189 4.471 4.660 0.000 0.000 0.309 51 W C 2.568 179.088 176.519 0.001 0.000 1.206 51 W CA 2.212 59.646 57.345 0.147 0.000 1.284 51 W CB -0.562 29.117 29.460 0.365 0.000 1.145 51 W HN 0.019 nan 8.180 nan 0.000 0.502 52 V N 1.666 121.576 119.914 -0.007 0.000 2.295 52 V HA -0.275 3.845 4.120 0.000 0.000 0.246 52 V C 2.101 177.985 176.094 -0.350 0.000 1.049 52 V CA 2.842 64.911 62.300 -0.384 0.000 1.024 52 V CB -1.098 30.388 31.823 -0.563 0.000 0.648 52 V HN 0.459 nan 8.190 nan 0.000 0.447 53 E N -0.113 120.075 120.200 -0.019 0.000 2.130 53 E HA -0.331 4.020 4.350 0.000 0.000 0.196 53 E C 1.764 178.377 176.600 0.021 0.000 0.998 53 E CA 2.148 58.653 56.400 0.176 0.000 0.806 53 E CB -0.606 29.306 29.700 0.355 0.000 0.738 53 E HN 0.656 nan 8.360 nan 0.000 0.459 54 D N 0.799 121.154 120.400 -0.075 0.000 2.117 54 D HA -0.076 4.564 4.640 0.000 0.000 0.198 54 D C 2.219 178.329 176.300 -0.317 0.000 0.982 54 D CA 0.945 54.861 54.000 -0.140 0.000 0.828 54 D CB -0.175 40.570 40.800 -0.090 0.000 0.967 54 D HN 0.279 nan 8.370 nan 0.000 0.464 55 L N 0.928 121.792 121.223 -0.598 0.000 2.017 55 L HA -0.108 4.232 4.340 0.000 0.000 0.208 55 L C 2.480 178.990 176.870 -0.601 0.000 1.073 55 L CA 0.956 55.230 54.840 -0.944 0.000 0.745 55 L CB -0.543 40.548 42.059 -1.613 0.000 0.894 55 L HN 0.100 nan 8.230 nan 0.000 0.432 56 I N -2.670 117.663 120.570 -0.396 0.000 3.564 56 I HA 0.243 4.413 4.170 0.000 0.000 0.294 56 I C 1.247 177.333 176.117 -0.052 0.000 1.289 56 I CA 0.659 61.870 61.300 -0.148 0.000 1.325 56 I CB -0.362 37.529 38.000 -0.182 0.000 1.039 56 I HN 0.297 nan 8.210 nan 0.000 0.474 57 G N 1.681 110.452 108.800 -0.047 0.000 2.160 57 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 57 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 57 G C 0.207 175.142 174.900 0.058 0.000 1.022 57 G CA 0.577 45.677 45.100 0.001 0.000 0.741 57 G HN 0.851 nan 8.290 nan 0.000 0.508 58 H N 1.034 120.134 119.070 0.049 0.000 2.897 58 H HA 0.480 5.036 4.556 0.000 0.000 0.347 58 H C 0.689 176.071 175.328 0.090 0.000 1.068 58 H CA 1.308 57.440 56.048 0.141 0.000 1.426 58 H CB 0.494 30.465 29.762 0.347 0.000 1.410 58 H HN 0.642 nan 8.280 nan 0.000 0.597 59 Q N 3.355 122.805 119.800 -0.583 0.000 2.315 59 Q HA 0.224 4.564 4.340 0.000 0.000 0.273 59 Q C -0.555 175.084 176.000 -0.603 0.000 1.053 59 Q CA -1.036 54.504 55.803 -0.440 0.000 0.817 59 Q CB 1.755 30.390 28.738 -0.171 0.000 1.326 59 Q HN 0.578 nan 8.270 nan 0.000 0.423 60 D N 1.470 121.726 120.400 -0.241 0.000 2.265 60 D HA -0.149 4.491 4.640 0.000 0.000 0.208 60 D C 1.681 177.947 176.300 -0.058 0.000 0.977 60 D CA 1.925 55.898 54.000 -0.045 0.000 0.871 60 D CB 0.152 40.986 40.800 0.057 0.000 0.925 60 D HN 0.701 nan 8.370 nan 0.000 0.485 61 S N 0.100 115.753 115.700 -0.079 0.000 2.515 61 S HA -0.103 4.367 4.470 0.000 0.000 0.231 61 S C 0.619 175.189 174.600 -0.050 0.000 0.987 61 S CA 0.088 58.258 58.200 -0.050 0.000 0.936 61 S CB -0.015 63.157 63.200 -0.045 0.000 0.766 61 S HN -0.050 nan 8.310 nan 0.000 0.528 62 D N 3.021 123.371 120.400 -0.084 0.000 2.346 62 D HA 0.142 4.783 4.640 0.000 0.000 0.267 62 D C 0.988 177.283 176.300 -0.009 0.000 1.320 62 D CA 0.156 54.124 54.000 -0.052 0.000 0.951 62 D CB 0.933 41.690 40.800 -0.071 0.000 1.079 62 D HN 0.474 nan 8.370 nan 0.000 0.509 63 K N 0.940 121.339 120.400 -0.002 0.000 1.973 63 K HA -0.133 4.187 4.320 0.000 0.000 0.212 63 K C 1.697 178.312 176.600 0.025 0.000 1.047 63 K CA 1.259 57.554 56.287 0.013 0.000 0.937 63 K CB -0.168 32.336 32.500 0.007 0.000 0.721 63 K HN 0.312 nan 8.250 nan 0.000 0.440 64 S N 0.401 116.112 115.700 0.018 0.000 2.540 64 S HA -0.002 4.469 4.470 0.000 0.000 0.218 64 S C 0.644 175.258 174.600 0.024 0.000 0.977 64 S CA -0.387 57.825 58.200 0.020 0.000 0.918 64 S CB -0.343 62.862 63.200 0.008 0.000 0.806 64 S HN 0.300 nan 8.310 nan 0.000 0.496 65 T N 1.882 116.455 114.554 0.032 0.000 2.769 65 T HA 0.485 4.835 4.350 0.000 0.000 0.293 65 T C -0.392 174.354 174.700 0.077 0.000 0.931 65 T CA -0.589 61.535 62.100 0.039 0.000 1.139 65 T CB 0.684 69.576 68.868 0.039 0.000 0.881 65 T HN 0.272 nan 8.240 nan 0.000 0.532 66 L N 4.864 126.112 121.223 0.042 0.000 2.288 66 L HA 0.412 4.752 4.340 0.000 0.000 0.283 66 L C 0.139 177.021 176.870 0.020 0.000 1.072 66 L CA -0.591 54.284 54.840 0.059 0.000 0.862 66 L CB 0.239 42.303 42.059 0.009 0.000 1.245 66 L HN 0.490 nan 8.230 nan 0.000 0.432 67 R N 4.668 125.218 120.500 0.083 0.000 2.490 67 R HA 0.415 4.755 4.340 0.000 0.000 0.280 67 R C -0.511 175.719 176.300 -0.116 0.000 1.077 67 R CA -0.205 55.857 56.100 -0.064 0.000 1.065 67 R CB 0.519 30.707 30.300 -0.186 0.000 1.003 67 R HN 0.684 nan 8.270 nan 0.000 0.470 68 R N 0.053 120.400 120.500 -0.254 0.000 2.575 68 R HA 0.710 5.050 4.340 0.000 0.000 0.293 68 R C -0.270 175.673 176.300 -0.595 0.000 0.983 68 R CA -0.971 54.959 56.100 -0.284 0.000 0.887 68 R CB 1.982 32.065 30.300 -0.362 0.000 1.184 68 R HN 0.678 nan 8.270 nan 0.000 0.445 69 G N 2.260 110.533 108.800 -0.878 0.000 2.658 69 G HA2 0.691 4.651 3.960 0.000 0.000 0.292 69 G HA3 0.691 4.651 3.960 0.000 0.000 0.292 69 G C -1.001 173.489 174.900 -0.684 0.000 1.320 69 G CA -1.041 43.033 45.100 -1.709 0.000 0.933 69 G HN 0.452 nan 8.290 nan 0.000 0.476 70 I N 0.506 120.737 120.570 -0.565 0.000 2.433 70 I HA 0.269 4.439 4.170 0.000 0.000 0.292 70 I C -1.235 174.944 176.117 0.103 0.000 1.001 70 I CA -0.676 60.525 61.300 -0.165 0.000 1.119 70 I CB 2.344 40.189 38.000 -0.258 0.000 1.289 70 I HN 0.302 nan 8.210 nan 0.000 0.438 71 D N 7.422 127.992 120.400 0.284 0.000 2.443 71 D HA 0.374 5.014 4.640 0.000 0.000 0.221 71 D C -0.372 176.078 176.300 0.251 0.000 1.097 71 D CA -0.282 53.923 54.000 0.341 0.000 0.865 71 D CB 0.648 41.668 40.800 0.368 0.000 1.034 71 D HN 0.293 nan 8.370 nan 0.000 0.511 72 I N 3.125 123.853 120.570 0.264 0.000 2.436 72 I HA 0.300 4.470 4.170 0.000 0.000 0.289 72 I C 1.290 177.572 176.117 0.275 0.000 1.083 72 I CA -0.046 61.414 61.300 0.267 0.000 1.372 72 I CB 0.852 39.045 38.000 0.322 0.000 1.408 72 I HN 0.671 nan 8.210 nan 0.000 0.516 73 G N 3.545 112.476 108.800 0.219 0.000 2.470 73 G HA2 -0.236 3.725 3.960 0.000 0.000 0.286 73 G HA3 -0.236 3.725 3.960 0.000 0.000 0.286 73 G C 0.523 175.489 174.900 0.111 0.000 1.115 73 G CA 0.216 45.409 45.100 0.155 0.000 1.122 73 G HN 0.671 nan 8.290 nan 0.000 0.522 74 T N -0.361 114.257 114.554 0.106 0.000 2.995 74 T HA 0.416 4.766 4.350 0.000 0.000 0.269 74 T C 1.911 176.593 174.700 -0.029 0.000 1.091 74 T CA 2.474 64.606 62.100 0.053 0.000 1.128 74 T CB -0.525 68.376 68.868 0.054 0.000 0.891 74 T HN 2.500 nan 8.240 nan 0.000 0.492 75 G N -0.304 108.491 108.800 -0.008 0.000 2.829 75 G HA2 0.016 3.977 3.960 0.000 0.000 0.628 75 G HA3 0.016 3.977 3.960 0.000 0.000 0.628 75 G C 0.766 175.646 174.900 -0.034 0.000 1.412 75 G CA -0.460 44.612 45.100 -0.047 0.000 0.864 75 G HN 0.549 nan 8.290 nan 0.000 0.544 76 A N -0.169 122.620 122.820 -0.052 0.000 1.969 76 A HA 0.196 4.516 4.320 0.000 0.000 0.218 76 A C 2.728 180.286 177.584 -0.043 0.000 1.169 76 A CA 2.971 54.989 52.037 -0.032 0.000 0.635 76 A CB -0.677 18.225 19.000 -0.164 0.000 0.810 76 A HN 2.359 nan 8.150 nan 0.000 0.445 77 S N -2.272 113.367 115.700 -0.102 0.000 2.522 77 S HA -0.081 4.390 4.470 0.000 0.000 0.227 77 S C 1.067 175.592 174.600 -0.125 0.000 0.986 77 S CA 0.589 58.720 58.200 -0.115 0.000 0.929 77 S CB -1.386 61.719 63.200 -0.158 0.000 0.769 77 S HN 1.260 nan 8.310 nan 0.000 0.529 78 C N 1.106 120.336 119.300 -0.118 0.000 4.056 78 C HA -0.202 4.258 4.460 0.000 0.000 0.298 78 C C 1.514 176.375 174.990 -0.214 0.000 1.456 78 C CA 0.479 59.414 59.018 -0.138 0.000 2.037 78 C CB -2.941 24.734 27.740 -0.109 0.000 1.295 78 C HN 0.781 nan 8.230 nan 0.000 0.733 79 I N -0.035 120.372 120.570 -0.273 0.000 2.163 79 I HA -0.179 3.992 4.170 0.000 0.000 0.243 79 I C 2.042 177.956 176.117 -0.338 0.000 1.085 79 I CA 2.154 63.253 61.300 -0.335 0.000 1.347 79 I CB -0.320 37.446 38.000 -0.390 0.000 1.044 79 I HN 0.623 nan 8.210 nan 0.000 0.408 80 Y N 1.005 121.153 120.300 -0.255 0.000 2.145 80 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 80 Y C -0.386 175.101 175.900 -0.689 0.000 1.145 80 Y CA 1.015 58.921 58.100 -0.325 0.000 1.148 80 Y CB -2.470 35.894 38.460 -0.159 0.000 0.981 80 Y HN 0.282 nan 8.280 nan 0.000 0.507 81 P HA -0.136 nan 4.420 nan 0.000 0.217 81 P C 1.714 178.695 177.300 -0.532 0.000 1.150 81 P CA 1.493 63.866 63.100 -1.211 0.000 0.832 81 P CB -0.097 31.171 31.700 -0.720 0.000 0.787 82 L N -1.361 119.659 121.223 -0.338 0.000 1.989 82 L HA -0.194 4.146 4.340 0.000 0.000 0.211 82 L C 2.500 179.221 176.870 -0.250 0.000 1.071 82 L CA 1.592 56.293 54.840 -0.232 0.000 0.749 82 L CB -1.193 40.745 42.059 -0.202 0.000 0.890 82 L HN -0.038 nan 8.230 nan 0.000 0.431 83 L N -0.543 120.487 121.223 -0.321 0.000 2.056 83 L HA -0.106 4.235 4.340 0.000 0.000 0.207 83 L C 2.707 179.395 176.870 -0.303 0.000 1.078 83 L CA 1.335 55.947 54.840 -0.381 0.000 0.749 83 L CB -1.163 40.635 42.059 -0.435 0.000 0.901 83 L HN 0.317 nan 8.230 nan 0.000 0.433 84 G N -0.416 108.252 108.800 -0.220 0.000 2.402 84 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 84 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 84 G C 1.770 176.645 174.900 -0.043 0.000 1.162 84 G CA 0.784 45.829 45.100 -0.091 0.000 0.777 84 G HN 0.448 nan 8.290 nan 0.000 0.539 85 A N 0.312 123.186 122.820 0.090 0.000 1.872 85 A HA 0.050 4.370 4.320 0.000 0.000 0.214 85 A C 2.541 180.127 177.584 0.002 0.000 1.187 85 A CA 2.345 54.452 52.037 0.117 0.000 0.614 85 A CB -0.883 18.191 19.000 0.123 0.000 0.826 85 A HN 0.279 nan 8.150 nan 0.000 0.442 86 T N 0.566 115.091 114.554 -0.048 0.000 2.674 86 T HA -0.089 4.261 4.350 0.000 0.000 0.265 86 T C 1.856 176.531 174.700 -0.043 0.000 1.039 86 T CA 1.611 63.694 62.100 -0.028 0.000 1.150 86 T CB -0.374 68.482 68.868 -0.019 0.000 0.864 86 T HN 0.327 nan 8.240 nan 0.000 0.427 87 L N 0.617 121.767 121.223 -0.122 0.000 2.095 87 L HA 0.056 4.397 4.340 0.000 0.000 0.204 87 L C 2.023 178.771 176.870 -0.204 0.000 1.080 87 L CA 0.936 55.702 54.840 -0.123 0.000 0.759 87 L CB -0.235 41.724 42.059 -0.166 0.000 0.914 87 L HN 0.208 nan 8.230 nan 0.000 0.439 88 N N -0.779 117.657 118.700 -0.440 0.000 2.184 88 N HA 0.107 4.847 4.740 0.000 0.000 0.206 88 N C 1.181 176.535 175.510 -0.260 0.000 1.151 88 N CA 0.885 53.545 53.050 -0.650 0.000 0.878 88 N CB 1.180 38.478 38.487 -1.981 0.000 1.014 88 N HN 0.281 nan 8.380 nan 0.000 0.512 89 G N 0.605 109.351 108.800 -0.089 0.000 2.168 89 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 89 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 89 G C -0.415 174.661 174.900 0.294 0.000 0.997 89 G CA -0.039 45.129 45.100 0.114 0.000 0.708 89 G HN 0.179 nan 8.290 nan 0.000 0.520 90 W N -0.381 121.010 121.300 0.151 0.000 2.202 90 W HA 0.601 5.261 4.660 0.000 0.000 0.332 90 W C 0.669 177.316 176.519 0.213 0.000 1.263 90 W CA -1.701 55.731 57.345 0.146 0.000 1.223 90 W CB 0.036 29.549 29.460 0.088 0.000 1.128 90 W HN 0.191 nan 8.180 nan 0.000 0.573 91 Y N 2.558 122.992 120.300 0.223 0.000 2.308 91 Y HA 0.479 5.029 4.550 0.000 0.000 0.329 91 Y C -1.297 174.620 175.900 0.029 0.000 1.111 91 Y CA -0.742 57.455 58.100 0.161 0.000 1.179 91 Y CB 0.514 39.003 38.460 0.049 0.000 1.201 91 Y HN 0.203 nan 8.280 nan 0.000 0.483 92 F N 6.367 125.943 119.950 -0.622 0.000 2.529 92 F HA 0.359 4.886 4.527 0.000 0.000 0.320 92 F C -0.826 174.679 175.800 -0.491 0.000 1.118 92 F CA -0.943 56.849 58.000 -0.346 0.000 0.915 92 F CB 1.667 40.612 39.000 -0.092 0.000 1.161 92 F HN 0.362 nan 8.300 nan 0.000 0.445 93 L N 3.910 125.148 121.223 0.025 0.000 2.261 93 L HA 0.656 4.996 4.340 0.000 0.000 0.289 93 L C -0.644 176.303 176.870 0.127 0.000 1.059 93 L CA -0.293 54.602 54.840 0.092 0.000 0.816 93 L CB 0.579 42.709 42.059 0.120 0.000 1.191 93 L HN 0.770 nan 8.230 nan 0.000 0.431 94 A N 3.588 126.481 122.820 0.123 0.000 2.293 94 A HA 0.534 4.854 4.320 0.000 0.000 0.312 94 A C 0.140 177.808 177.584 0.141 0.000 1.309 94 A CA -0.509 51.611 52.037 0.137 0.000 0.839 94 A CB 0.751 19.803 19.000 0.086 0.000 1.155 94 A HN 0.720 nan 8.150 nan 0.000 0.501 95 T N 0.169 114.811 114.554 0.145 0.000 2.845 95 T HA 0.662 5.012 4.350 0.000 0.000 0.288 95 T C -0.428 174.369 174.700 0.162 0.000 0.980 95 T CA -0.472 61.715 62.100 0.146 0.000 1.071 95 T CB 1.477 70.421 68.868 0.127 0.000 0.941 95 T HN 0.479 nan 8.240 nan 0.000 0.487 96 E N 1.404 121.705 120.200 0.168 0.000 2.293 96 E HA 0.376 4.726 4.350 0.000 0.000 0.270 96 E C 0.721 177.388 176.600 0.112 0.000 0.879 96 E CA -0.806 55.694 56.400 0.166 0.000 0.756 96 E CB 2.227 32.071 29.700 0.240 0.000 1.208 96 E HN 0.578 nan 8.360 nan 0.000 0.428 97 V N -0.836 119.151 119.914 0.122 0.000 3.565 97 V HA 0.238 4.358 4.120 0.000 0.000 0.260 97 V C 0.477 176.625 176.094 0.090 0.000 1.231 97 V CA 0.249 62.606 62.300 0.095 0.000 1.100 97 V CB 0.243 32.147 31.823 0.134 0.000 0.807 97 V HN 0.410 nan 8.190 nan 0.000 0.454 98 D N 0.373 120.845 120.400 0.120 0.000 2.198 98 D HA 0.239 4.879 4.640 0.000 0.000 0.245 98 D C 0.766 177.162 176.300 0.160 0.000 1.079 98 D CA -0.152 53.922 54.000 0.123 0.000 0.854 98 D CB 1.876 42.745 40.800 0.116 0.000 1.148 98 D HN 0.161 nan 8.370 nan 0.000 0.456 99 D N 2.528 123.013 120.400 0.142 0.000 2.084 99 D HA -0.191 4.450 4.640 0.000 0.000 0.194 99 D C 1.873 178.320 176.300 0.244 0.000 0.990 99 D CA 1.252 55.366 54.000 0.190 0.000 0.826 99 D CB 0.056 40.935 40.800 0.131 0.000 0.971 99 D HN 0.529 nan 8.370 nan 0.000 0.453 100 M N -0.262 119.454 119.600 0.193 0.000 2.108 100 M HA -0.201 4.279 4.480 0.000 0.000 0.261 100 M C 2.001 178.477 176.300 0.294 0.000 1.066 100 M CA 1.400 56.843 55.300 0.238 0.000 1.107 100 M CB -0.234 32.478 32.600 0.188 0.000 1.356 100 M HN 0.250 nan 8.290 nan 0.000 0.406 101 C N -0.021 119.400 119.300 0.201 0.000 2.432 101 C HA -0.174 4.287 4.460 0.000 0.000 0.277 101 C C 2.418 177.522 174.990 0.190 0.000 1.249 101 C CA 0.959 60.074 59.018 0.161 0.000 1.725 101 C CB -1.326 26.478 27.740 0.106 0.000 2.028 101 C HN 0.730 nan 8.230 nan 0.000 0.477 102 F N 2.382 122.383 119.950 0.084 0.000 2.025 102 F HA -0.254 4.273 4.527 0.000 0.000 0.297 102 F C 2.124 177.956 175.800 0.054 0.000 1.132 102 F CA 2.428 60.466 58.000 0.062 0.000 1.191 102 F CB -0.788 38.244 39.000 0.053 0.000 0.963 102 F HN 0.344 nan 8.300 nan 0.000 0.481 103 N N -1.165 117.464 118.700 -0.117 0.000 2.037 103 N HA -0.295 4.445 4.740 0.000 0.000 0.196 103 N C 1.758 177.104 175.510 -0.274 0.000 1.034 103 N CA 2.004 54.889 53.050 -0.275 0.000 0.861 103 N CB -0.608 37.802 38.487 -0.129 0.000 1.039 103 N HN 0.327 nan 8.380 nan 0.000 0.427 104 Y N 1.112 121.337 120.300 -0.125 0.000 2.181 104 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 104 Y C 2.525 178.346 175.900 -0.133 0.000 1.146 104 Y CA 1.139 59.175 58.100 -0.106 0.000 1.164 104 Y CB -0.462 37.959 38.460 -0.065 0.000 0.982 104 Y HN 0.115 nan 8.280 nan 0.000 0.515 105 A N 0.948 123.770 122.820 0.004 0.000 1.859 105 A HA -0.226 4.094 4.320 0.000 0.000 0.217 105 A C 1.247 178.750 177.584 -0.134 0.000 1.198 105 A CA 1.735 53.734 52.037 -0.064 0.000 0.629 105 A CB -0.869 18.103 19.000 -0.047 0.000 0.830 105 A HN 0.473 nan 8.150 nan 0.000 0.446 106 K N -1.018 119.223 120.400 -0.264 0.000 2.142 106 K HA 0.396 4.716 4.320 0.000 0.000 0.250 106 K C 0.047 176.512 176.600 -0.225 0.000 1.148 106 K CA -0.051 56.079 56.287 -0.261 0.000 1.040 106 K CB 0.864 33.136 32.500 -0.379 0.000 1.569 106 K HN 0.282 nan 8.250 nan 0.000 0.361 107 K N 2.919 123.232 120.400 -0.145 0.000 1.927 107 K HA -0.075 4.246 4.320 0.000 0.000 0.127 107 K C 0.437 176.993 176.600 -0.073 0.000 2.420 107 K CA 0.492 56.706 56.287 -0.122 0.000 1.187 107 K CB -0.684 31.713 32.500 -0.171 0.000 2.694 107 K HN 0.506 nan 8.250 nan 0.000 0.406 108 N N 1.017 119.684 118.700 -0.054 0.000 2.142 108 N HA -0.085 4.655 4.740 0.000 0.000 0.186 108 N C 1.715 177.195 175.510 -0.050 0.000 1.023 108 N CA 1.503 54.530 53.050 -0.038 0.000 0.852 108 N CB 0.167 38.638 38.487 -0.027 0.000 0.998 108 N HN -0.063 nan 8.380 nan 0.000 0.424 109 V N 1.567 121.443 119.914 -0.064 0.000 2.343 109 V HA -0.228 3.892 4.120 0.000 0.000 0.247 109 V C 1.927 177.997 176.094 -0.039 0.000 1.051 109 V CA 1.712 63.978 62.300 -0.056 0.000 1.036 109 V CB -0.419 31.368 31.823 -0.060 0.000 0.654 109 V HN 0.328 nan 8.190 nan 0.000 0.451 110 E N -0.523 119.650 120.200 -0.045 0.000 2.016 110 E HA -0.230 4.120 4.350 0.000 0.000 0.190 110 E C 2.287 178.872 176.600 -0.025 0.000 0.985 110 E CA 1.011 57.391 56.400 -0.034 0.000 0.802 110 E CB -0.257 29.415 29.700 -0.045 0.000 0.762 110 E HN 0.573 nan 8.360 nan 0.000 0.448 111 Q N 0.362 120.145 119.800 -0.030 0.000 2.315 111 Q HA -0.235 4.105 4.340 0.000 0.000 0.213 111 Q C 0.984 176.976 176.000 -0.013 0.000 0.994 111 Q CA 1.622 57.413 55.803 -0.021 0.000 0.906 111 Q CB -0.229 28.497 28.738 -0.020 0.000 0.918 111 Q HN 0.247 nan 8.270 nan 0.000 0.427 112 N N -0.541 118.150 118.700 -0.015 0.000 2.205 112 N HA 0.085 4.825 4.740 0.000 0.000 0.201 112 N C -1.029 174.480 175.510 -0.002 0.000 1.128 112 N CA -0.058 52.987 53.050 -0.009 0.000 0.867 112 N CB 0.562 39.039 38.487 -0.016 0.000 0.996 112 N HN 0.191 nan 8.380 nan 0.000 0.503 113 N N 0.340 119.039 118.700 -0.002 0.000 2.708 113 N HA -0.175 4.565 4.740 0.000 0.000 0.255 113 N C -0.623 174.897 175.510 0.016 0.000 1.046 113 N CA 0.167 53.222 53.050 0.008 0.000 0.715 113 N CB -1.033 37.461 38.487 0.011 0.000 0.895 113 N HN 0.278 nan 8.380 nan 0.000 0.545 114 L N -0.883 120.347 121.223 0.012 0.000 3.184 114 L HA 0.218 4.558 4.340 0.000 0.000 0.283 114 L C 1.282 178.171 176.870 0.032 0.000 1.218 114 L CA -0.061 54.793 54.840 0.024 0.000 1.028 114 L CB 0.615 42.678 42.059 0.007 0.000 1.400 114 L HN 0.209 nan 8.230 nan 0.000 0.591 115 S N 0.700 116.417 115.700 0.028 0.000 2.420 115 S HA -0.206 4.265 4.470 0.000 0.000 0.237 115 S C 1.647 176.295 174.600 0.079 0.000 1.023 115 S CA 1.812 60.036 58.200 0.040 0.000 0.991 115 S CB -0.258 62.962 63.200 0.033 0.000 0.792 115 S HN 0.650 nan 8.310 nan 0.000 0.488 116 D N 1.233 121.687 120.400 0.090 0.000 2.183 116 D HA -0.072 4.568 4.640 0.000 0.000 0.203 116 D C 1.598 178.026 176.300 0.212 0.000 0.969 116 D CA 0.737 54.817 54.000 0.133 0.000 0.842 116 D CB -0.360 40.502 40.800 0.104 0.000 0.957 116 D HN 0.396 nan 8.370 nan 0.000 0.484 117 L N -0.362 120.963 121.223 0.170 0.000 2.554 117 L HA 0.300 4.640 4.340 0.000 0.000 0.225 117 L C 0.466 177.334 176.870 -0.004 0.000 1.104 117 L CA 0.132 55.099 54.840 0.211 0.000 0.866 117 L CB 0.391 42.572 42.059 0.203 0.000 1.047 117 L HN -0.104 nan 8.230 nan 0.000 0.468 118 I N -0.059 120.489 120.570 -0.036 0.000 2.500 118 I HA 0.206 4.376 4.170 0.000 0.000 0.286 118 I C -0.398 175.679 176.117 -0.066 0.000 1.063 118 I CA -0.416 60.816 61.300 -0.113 0.000 1.062 118 I CB 2.061 40.032 38.000 -0.047 0.000 1.223 118 I HN -0.129 nan 8.210 nan 0.000 0.435 119 K N 6.476 126.817 120.400 -0.097 0.000 2.347 119 K HA 0.513 4.833 4.320 0.000 0.000 0.262 119 K C -1.120 175.524 176.600 0.073 0.000 1.052 119 K CA -0.479 55.833 56.287 0.042 0.000 0.946 119 K CB 1.115 33.694 32.500 0.132 0.000 1.220 119 K HN 0.431 nan 8.250 nan 0.000 0.450 120 V N 5.670 125.636 119.914 0.086 0.000 2.427 120 V HA 0.135 4.255 4.120 0.000 0.000 0.268 120 V C -0.068 176.207 176.094 0.301 0.000 1.046 120 V CA -0.607 61.779 62.300 0.144 0.000 0.970 120 V CB 0.826 32.680 31.823 0.053 0.000 1.001 120 V HN 0.561 nan 8.190 nan 0.000 0.476 121 V N 2.684 122.762 119.914 0.274 0.000 2.448 121 V HA 0.611 4.731 4.120 0.000 0.000 0.295 121 V C -0.324 175.832 176.094 0.103 0.000 1.025 121 V CA -1.253 61.178 62.300 0.217 0.000 0.859 121 V CB 1.464 33.359 31.823 0.120 0.000 0.988 121 V HN 0.778 nan 8.190 nan 0.000 0.431 122 K N 4.073 124.343 120.400 -0.217 0.000 2.339 122 K HA 0.602 4.922 4.320 0.000 0.000 0.286 122 K C -0.336 176.155 176.600 -0.182 0.000 1.050 122 K CA -0.244 55.790 56.287 -0.422 0.000 0.956 122 K CB 1.098 32.957 32.500 -1.068 0.000 0.990 122 K HN 1.070 nan 8.250 nan 0.000 0.475 123 V N 2.405 122.272 119.914 -0.077 0.000 2.864 123 V HA 0.491 4.611 4.120 0.000 0.000 0.314 123 V C -2.077 174.012 176.094 -0.009 0.000 1.073 123 V CA -2.144 60.143 62.300 -0.021 0.000 0.956 123 V CB 1.353 33.194 31.823 0.030 0.000 1.023 123 V HN 0.668 nan 8.190 nan 0.000 0.435 124 P HA -0.209 nan 4.420 nan 0.000 0.207 124 P C 0.828 178.145 177.300 0.029 0.000 0.954 124 P CA 3.103 66.207 63.100 0.007 0.000 0.990 124 P CB 0.014 31.720 31.700 0.010 0.000 0.721 125 Q N -6.190 113.639 119.800 0.048 0.000 5.809 125 Q HA -0.029 4.311 4.340 0.000 0.000 0.288 125 Q C 1.794 177.830 176.000 0.061 0.000 0.852 125 Q CA 0.605 56.444 55.803 0.060 0.000 0.694 125 Q CB -0.917 27.836 28.738 0.024 0.000 0.763 125 Q HN 0.129 nan 8.270 nan 0.000 0.678 126 K N 1.860 122.280 120.400 0.034 0.000 2.296 126 K HA 0.091 4.411 4.320 0.000 0.000 0.200 126 K C 1.192 177.812 176.600 0.035 0.000 1.048 126 K CA 1.526 57.827 56.287 0.024 0.000 0.966 126 K CB -0.338 32.167 32.500 0.009 0.000 0.754 126 K HN 0.451 nan 8.250 nan 0.000 0.466 127 T N 0.100 114.682 114.554 0.047 0.000 2.851 127 T HA 0.487 4.838 4.350 0.000 0.000 0.298 127 T C 0.744 175.487 174.700 0.071 0.000 0.977 127 T CA -0.376 61.754 62.100 0.051 0.000 1.126 127 T CB 0.154 69.049 68.868 0.045 0.000 0.916 127 T HN 0.274 nan 8.240 nan 0.000 0.529 128 L N 3.608 124.864 121.223 0.055 0.000 3.073 128 L HA 0.406 4.746 4.340 0.000 0.000 0.194 128 L C 2.082 178.993 176.870 0.069 0.000 1.355 128 L CA -0.525 54.353 54.840 0.065 0.000 2.306 128 L CB -0.349 41.710 42.059 0.001 0.000 2.239 128 L HN 0.564 nan 8.230 nan 0.000 0.978 129 L N -0.630 120.632 121.223 0.066 0.000 2.062 129 L HA -0.076 4.265 4.340 0.000 0.000 0.202 129 L C 2.541 179.425 176.870 0.023 0.000 1.079 129 L CA 1.055 55.924 54.840 0.048 0.000 0.755 129 L CB -0.253 41.863 42.059 0.095 0.000 0.913 129 L HN 0.392 nan 8.230 nan 0.000 0.445 130 M N 0.629 120.250 119.600 0.035 0.000 2.108 130 M HA -0.209 4.271 4.480 0.000 0.000 0.257 130 M C 1.223 177.532 176.300 0.015 0.000 1.071 130 M CA 1.936 57.249 55.300 0.021 0.000 1.093 130 M CB -1.145 31.469 32.600 0.023 0.000 1.345 130 M HN 0.486 nan 8.290 nan 0.000 0.403 140 I N 7.967 128.494 120.570 -0.071 0.000 2.337 140 I HA 0.219 4.389 4.170 0.000 0.000 0.291 140 I C -0.709 175.338 176.117 -0.115 0.000 1.046 140 I CA -0.335 60.950 61.300 -0.024 0.000 1.324 140 I CB 0.313 38.318 38.000 0.009 0.000 1.409 140 I HN 0.406 nan 8.210 nan 0.000 0.494 141 Y N 4.734 124.945 120.300 -0.148 0.000 2.346 141 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 141 Y C 1.151 176.888 175.900 -0.271 0.000 1.178 141 Y CA 0.088 58.045 58.100 -0.239 0.000 1.331 141 Y CB 0.676 38.973 38.460 -0.272 0.000 1.253 141 Y HN 0.590 nan 8.280 nan 0.000 0.529 142 D N 1.577 121.862 120.400 -0.192 0.000 2.149 142 D HA -0.037 4.603 4.640 0.000 0.000 0.201 142 D C -0.718 175.560 176.300 -0.037 0.000 0.972 142 D CA 1.518 55.445 54.000 -0.122 0.000 0.835 142 D CB 0.082 40.839 40.800 -0.072 0.000 0.966 142 D HN 0.365 nan 8.370 nan 0.000 0.476 143 F N -1.102 118.702 119.950 -0.242 0.000 2.719 143 F HA 0.524 5.051 4.527 0.000 0.000 0.309 143 F C -1.323 174.336 175.800 -0.234 0.000 1.138 143 F CA -2.191 55.649 58.000 -0.267 0.000 0.943 143 F CB 0.719 39.526 39.000 -0.322 0.000 1.304 143 F HN -0.052 nan 8.300 nan 0.000 0.445 144 C N 1.699 120.967 119.300 -0.054 0.000 2.529 144 C HA 0.934 5.394 4.460 0.000 0.000 0.329 144 C C -0.751 174.405 174.990 0.277 0.000 1.194 144 C CA -0.841 58.202 59.018 0.042 0.000 1.779 144 C CB 1.258 29.013 27.740 0.025 0.000 2.322 144 C HN 1.037 nan 8.230 nan 0.000 0.500 145 M N 2.048 121.828 119.600 0.299 0.000 2.572 145 M HA 0.674 5.154 4.480 0.000 0.000 0.299 145 M C -1.017 175.490 176.300 0.346 0.000 1.205 145 M CA -0.143 55.312 55.300 0.258 0.000 0.876 145 M CB 2.322 34.894 32.600 -0.047 0.000 1.728 145 M HN 0.997 nan 8.290 nan 0.000 0.458 146 C N 2.238 121.822 119.300 0.473 0.000 2.931 146 C HA 0.520 4.980 4.460 0.000 0.000 0.370 146 C C -1.587 173.690 174.990 0.478 0.000 1.071 146 C CA -0.742 58.557 59.018 0.469 0.000 1.266 146 C CB 1.504 29.523 27.740 0.466 0.000 1.691 146 C HN 0.927 nan 8.230 nan 0.000 0.511 147 N N 5.574 124.540 118.700 0.443 0.000 2.609 147 N HA 0.525 5.265 4.740 0.000 0.000 0.234 147 N C -2.343 173.176 175.510 0.014 0.000 1.001 147 N CA -1.310 51.890 53.050 0.250 0.000 0.926 147 N CB 1.189 39.837 38.487 0.267 0.000 1.130 147 N HN 0.560 nan 8.380 nan 0.000 0.510 148 P HA 0.213 nan 4.420 nan 0.000 0.268 148 P C -2.551 174.407 177.300 -0.569 0.000 1.208 148 P CA -0.771 62.109 63.100 -0.367 0.000 0.777 148 P CB -0.229 31.391 31.700 -0.134 0.000 0.875 149 P HA 0.223 nan 4.420 nan 0.000 0.274 149 P C -0.763 176.186 177.300 -0.585 0.000 1.246 149 P CA -0.009 62.600 63.100 -0.818 0.000 0.795 149 P CB 0.199 31.142 31.700 -1.261 0.000 1.006 150 F N 1.043 120.684 119.950 -0.515 0.000 2.313 150 F HA 0.403 4.930 4.527 0.000 0.000 0.369 150 F C 0.329 175.974 175.800 -0.258 0.000 1.109 150 F CA -0.859 56.964 58.000 -0.295 0.000 1.132 150 F CB -0.782 38.136 39.000 -0.137 0.000 1.291 150 F HN 0.176 nan 8.300 nan 0.000 0.496 151 F N 0.539 120.599 119.950 0.184 0.000 2.355 151 F HA 0.686 5.214 4.527 0.000 0.000 0.340 151 F C 1.070 176.914 175.800 0.073 0.000 1.067 151 F CA -0.320 57.746 58.000 0.110 0.000 1.116 151 F CB 0.894 39.960 39.000 0.111 0.000 1.582 151 F HN 0.393 nan 8.300 nan 0.000 0.512 152 A N -0.118 122.883 122.820 0.302 0.000 1.742 152 A HA 0.251 4.571 4.320 0.000 0.000 0.167 152 A C 1.220 178.863 177.584 0.097 0.000 1.913 152 A CA 0.663 52.788 52.037 0.146 0.000 1.331 152 A CB -1.485 17.576 19.000 0.102 0.000 0.968 152 A HN 0.695 nan 8.150 nan 0.000 0.739 153 N N 0.159 118.891 118.700 0.053 0.000 2.058 153 N HA -0.068 4.672 4.740 0.000 0.000 0.180 153 N C 1.060 176.564 175.510 -0.010 0.000 1.097 153 N CA 1.388 54.445 53.050 0.011 0.000 0.921 153 N CB -0.869 37.613 38.487 -0.008 0.000 1.033 153 N HN 0.701 nan 8.380 nan 0.000 0.437 154 Q N 1.164 120.925 119.800 -0.064 0.000 2.388 154 Q HA 0.467 4.807 4.340 0.000 0.000 0.246 154 Q C 0.344 176.215 176.000 -0.216 0.000 1.246 154 Q CA -0.144 55.596 55.803 -0.105 0.000 0.895 154 Q CB -1.124 27.542 28.738 -0.120 0.000 1.510 154 Q HN 0.723 nan 8.270 nan 0.000 0.503 186 G N 0.724 109.523 108.800 -0.001 0.000 3.061 186 G HA2 0.205 4.166 3.960 0.000 0.000 0.208 186 G HA3 0.205 4.166 3.960 0.000 0.000 0.208 186 G C 0.970 176.000 174.900 0.217 0.000 1.175 186 G CA 1.138 46.319 45.100 0.135 0.000 0.812 186 G HN 0.518 nan 8.290 nan 0.000 0.523 187 E N -0.106 120.201 120.200 0.177 0.000 2.051 187 E HA -0.092 4.258 4.350 0.000 0.000 0.192 187 E C 2.841 179.581 176.600 0.234 0.000 0.991 187 E CA 1.198 57.756 56.400 0.263 0.000 0.799 187 E CB -0.261 29.593 29.700 0.257 0.000 0.748 187 E HN 0.305 nan 8.360 nan 0.000 0.449 188 L N 1.000 122.305 121.223 0.138 0.000 2.012 188 L HA -0.200 4.140 4.340 0.000 0.000 0.210 188 L C 2.639 179.582 176.870 0.123 0.000 1.073 188 L CA 3.244 58.144 54.840 0.100 0.000 0.748 188 L CB -2.393 39.689 42.059 0.038 0.000 0.891 188 L HN 0.539 nan 8.230 nan 0.000 0.431 189 E N -1.106 119.179 120.200 0.141 0.000 2.051 189 E HA -0.287 4.063 4.350 0.000 0.000 0.192 189 E C 2.113 178.827 176.600 0.190 0.000 0.991 189 E CA 1.309 57.792 56.400 0.139 0.000 0.799 189 E CB -0.998 28.785 29.700 0.139 0.000 0.748 189 E HN 0.880 nan 8.360 nan 0.000 0.449 190 F N 0.744 120.790 119.950 0.160 0.000 2.102 190 F HA -0.143 4.384 4.527 0.000 0.000 0.298 190 F C 2.484 178.398 175.800 0.189 0.000 1.105 190 F CA 1.878 59.996 58.000 0.196 0.000 1.239 190 F CB -0.122 39.022 39.000 0.239 0.000 0.991 190 F HN 0.108 nan 8.300 nan 0.000 0.474 191 V N 0.426 120.537 119.914 0.328 0.000 2.407 191 V HA -0.301 3.819 4.120 0.000 0.000 0.248 191 V C 2.263 178.428 176.094 0.118 0.000 1.055 191 V CA 1.990 64.445 62.300 0.259 0.000 1.049 191 V CB -0.716 31.268 31.823 0.268 0.000 0.662 191 V HN 0.268 nan 8.190 nan 0.000 0.455 192 K N -0.153 120.285 120.400 0.064 0.000 2.211 192 K HA -0.218 4.102 4.320 0.000 0.000 0.204 192 K C 2.339 178.953 176.600 0.023 0.000 1.047 192 K CA 1.422 57.718 56.287 0.014 0.000 0.935 192 K CB -0.184 32.320 32.500 0.007 0.000 0.728 192 K HN 0.299 nan 8.250 nan 0.000 0.452 193 R N 0.857 121.346 120.500 -0.020 0.000 2.153 193 R HA 0.032 4.372 4.340 0.000 0.000 0.218 193 R C 1.951 178.263 176.300 0.020 0.000 1.072 193 R CA 0.618 56.691 56.100 -0.046 0.000 0.990 193 R CB 0.073 30.256 30.300 -0.194 0.000 0.889 193 R HN 0.119 nan 8.270 nan 0.000 0.452 194 I N 0.006 120.609 120.570 0.056 0.000 2.193 194 I HA -0.226 3.944 4.170 0.000 0.000 0.240 194 I C 1.998 178.303 176.117 0.312 0.000 1.084 194 I CA 1.045 62.477 61.300 0.221 0.000 1.365 194 I CB -0.240 37.990 38.000 0.383 0.000 1.064 194 I HN 0.123 nan 8.210 nan 0.000 0.410 195 I N 0.504 121.218 120.570 0.239 0.000 2.185 195 I HA -0.413 3.757 4.170 0.000 0.000 0.246 195 I C 2.761 178.931 176.117 0.089 0.000 1.088 195 I CA 1.718 63.048 61.300 0.049 0.000 1.347 195 I CB -0.811 37.049 38.000 -0.235 0.000 1.041 195 I HN 0.429 nan 8.210 nan 0.000 0.415 196 H N 1.125 120.200 119.070 0.008 0.000 2.326 196 H HA -0.186 4.371 4.556 0.000 0.000 0.301 196 H C 1.706 177.034 175.328 0.001 0.000 1.081 196 H CA 2.061 58.107 56.048 -0.004 0.000 1.334 196 H CB -0.003 29.748 29.762 -0.019 0.000 1.385 196 H HN 0.273 nan 8.280 nan 0.000 0.504 197 D N 0.019 120.450 120.400 0.050 0.000 2.149 197 D HA -0.155 4.486 4.640 0.000 0.000 0.198 197 D C 2.512 178.769 176.300 -0.071 0.000 0.990 197 D CA 1.747 55.744 54.000 -0.005 0.000 0.839 197 D CB -0.333 40.516 40.800 0.081 0.000 0.948 197 D HN 0.491 nan 8.370 nan 0.000 0.460 198 S N -0.208 115.435 115.700 -0.095 0.000 2.402 198 S HA -0.085 4.385 4.470 0.000 0.000 0.229 198 S C 2.135 176.611 174.600 -0.207 0.000 1.021 198 S CA 0.450 58.460 58.200 -0.317 0.000 0.974 198 S CB -0.570 62.336 63.200 -0.490 0.000 0.800 198 S HN 0.253 nan 8.310 nan 0.000 0.484 199 L N 0.989 122.133 121.223 -0.133 0.000 2.191 199 L HA -0.102 4.238 4.340 0.000 0.000 0.212 199 L C 2.981 179.645 176.870 -0.344 0.000 1.103 199 L CA 1.175 55.879 54.840 -0.228 0.000 0.769 199 L CB -0.442 41.529 42.059 -0.146 0.000 0.908 199 L HN 0.455 nan 8.230 nan 0.000 0.438 200 Q N -0.558 119.062 119.800 -0.300 0.000 2.226 200 Q HA -0.004 4.337 4.340 0.000 0.000 0.199 200 Q C 2.348 178.227 176.000 -0.201 0.000 0.945 200 Q CA 0.826 56.486 55.803 -0.239 0.000 0.861 200 Q CB -0.102 28.520 28.738 -0.195 0.000 0.953 200 Q HN 0.471 nan 8.270 nan 0.000 0.490 201 L N 0.963 122.097 121.223 -0.147 0.000 2.093 201 L HA -0.145 4.195 4.340 0.000 0.000 0.208 201 L C 1.091 177.903 176.870 -0.096 0.000 1.085 201 L CA 0.864 55.677 54.840 -0.045 0.000 0.755 201 L CB -0.377 41.749 42.059 0.112 0.000 0.904 201 L HN 0.192 nan 8.230 nan 0.000 0.435 202 K N -0.318 119.898 120.400 -0.305 0.000 1.770 202 K HA -0.394 3.926 4.320 0.000 0.000 0.116 202 K C 1.259 177.857 176.600 -0.003 0.000 1.151 202 K CA 2.086 58.027 56.287 -0.577 0.000 0.383 202 K CB -1.072 30.988 32.500 -0.734 0.000 0.607 202 K HN 0.091 nan 8.250 nan 0.000 0.907 203 K N 1.738 122.075 120.400 -0.105 0.000 2.520 203 K HA -0.104 4.216 4.320 0.000 0.000 0.197 203 K C 2.047 178.723 176.600 0.126 0.000 1.043 203 K CA 1.004 57.235 56.287 -0.093 0.000 0.944 203 K CB -0.190 32.027 32.500 -0.471 0.000 0.770 203 K HN 0.221 nan 8.250 nan 0.000 0.480 204 R N 0.273 120.824 120.500 0.086 0.000 2.193 204 R HA -0.006 4.334 4.340 0.000 0.000 0.229 204 R C 0.343 176.703 176.300 0.100 0.000 1.110 204 R CA 0.719 56.877 56.100 0.096 0.000 0.988 204 R CB 0.028 30.369 30.300 0.069 0.000 0.871 204 R HN 0.086 nan 8.270 nan 0.000 0.458 205 L N 0.052 121.313 121.223 0.063 0.000 2.385 205 L HA 0.335 4.675 4.340 0.000 0.000 0.273 205 L C 0.931 177.702 176.870 -0.165 0.000 0.990 205 L CA -0.602 54.135 54.840 -0.171 0.000 0.821 205 L CB 2.083 43.768 42.059 -0.623 0.000 1.279 205 L HN -0.001 nan 8.230 nan 0.000 0.412 206 R N 1.898 122.281 120.500 -0.195 0.000 2.062 206 R HA -0.057 4.283 4.340 0.000 0.000 0.231 206 R C -0.547 175.454 176.300 -0.498 0.000 1.136 206 R CA 1.626 57.518 56.100 -0.347 0.000 0.948 206 R CB 0.043 30.090 30.300 -0.422 0.000 0.845 206 R HN 0.446 nan 8.270 nan 0.000 0.430 207 W N -0.332 120.776 121.300 -0.320 0.000 2.656 207 W HA 0.352 5.012 4.660 0.000 0.000 0.327 207 W C -1.077 175.112 176.519 -0.550 0.000 1.041 207 W CA -0.751 56.396 57.345 -0.330 0.000 1.229 207 W CB 1.024 30.339 29.460 -0.241 0.000 1.397 207 W HN -0.068 nan 8.180 nan 0.000 0.479 208 Y N 2.495 122.645 120.300 -0.249 0.000 2.360 208 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 208 Y C 0.621 176.201 175.900 -0.534 0.000 1.039 208 Y CA -0.568 57.175 58.100 -0.596 0.000 1.109 208 Y CB 1.850 39.435 38.460 -1.457 0.000 1.201 208 Y HN 0.305 nan 8.280 nan 0.000 0.458 209 S N 1.679 117.364 115.700 -0.024 0.000 2.579 209 S HA 0.809 5.279 4.470 0.000 0.000 0.272 209 S C -1.438 173.431 174.600 0.449 0.000 1.141 209 S CA -0.755 57.618 58.200 0.290 0.000 0.843 209 S CB 1.837 65.313 63.200 0.459 0.000 1.122 209 S HN 0.845 nan 8.310 nan 0.000 0.468 210 C N 3.093 122.719 119.300 0.544 0.000 2.985 210 C HA 0.632 5.092 4.460 0.000 0.000 0.332 210 C C -0.945 174.193 174.990 0.246 0.000 1.164 210 C CA -0.638 58.654 59.018 0.458 0.000 1.347 210 C CB 1.407 29.453 27.740 0.510 0.000 1.764 210 C HN 1.017 nan 8.230 nan 0.000 0.489 211 M N 4.231 123.875 119.600 0.074 0.000 2.243 211 M HA 0.446 4.926 4.480 0.000 0.000 0.341 211 M C -0.534 175.857 176.300 0.152 0.000 1.130 211 M CA 0.363 55.643 55.300 -0.032 0.000 1.162 211 M CB 0.454 33.026 32.600 -0.046 0.000 1.497 211 M HN 0.509 nan 8.290 nan 0.000 0.456 212 L N 0.771 122.112 121.223 0.197 0.000 2.362 212 L HA 0.486 4.826 4.340 0.000 0.000 0.275 212 L C 1.204 178.313 176.870 0.397 0.000 0.998 212 L CA -0.565 54.448 54.840 0.288 0.000 0.820 212 L CB 1.845 44.070 42.059 0.276 0.000 1.270 212 L HN 0.897 nan 8.230 nan 0.000 0.415 213 G N 1.875 110.912 108.800 0.395 0.000 2.603 213 G HA2 0.023 3.984 3.960 0.000 0.000 0.214 213 G HA3 0.023 3.984 3.960 0.000 0.000 0.214 213 G C 0.530 175.703 174.900 0.455 0.000 1.140 213 G CA 0.191 45.570 45.100 0.466 0.000 0.800 213 G HN 0.431 nan 8.290 nan 0.000 0.533 214 K N 0.233 120.773 120.400 0.233 0.000 2.376 214 K HA 0.293 4.613 4.320 0.000 0.000 0.257 214 K C 0.604 176.919 176.600 -0.476 0.000 0.939 214 K CA -0.598 55.659 56.287 -0.050 0.000 0.809 214 K CB 2.204 34.661 32.500 -0.071 0.000 1.121 214 K HN -0.050 nan 8.250 nan 0.000 0.425 215 K N 1.620 121.338 120.400 -1.136 0.000 2.113 215 K HA -0.200 4.121 4.320 0.000 0.000 0.208 215 K C 1.677 177.865 176.600 -0.688 0.000 1.047 215 K CA 2.072 57.457 56.287 -1.503 0.000 0.928 215 K CB -0.134 31.587 32.500 -1.299 0.000 0.716 215 K HN 0.850 nan 8.250 nan 0.000 0.446 216 C N 0.050 119.099 119.300 -0.418 0.000 2.466 216 C HA 0.105 4.565 4.460 0.000 0.000 0.283 216 C C 2.183 177.050 174.990 -0.205 0.000 1.472 216 C CA 0.394 59.257 59.018 -0.259 0.000 1.765 216 C CB -1.042 26.592 27.740 -0.177 0.000 1.724 216 C HN 0.286 nan 8.230 nan 0.000 0.560 217 S N 1.109 116.687 115.700 -0.203 0.000 2.461 217 S HA 0.054 4.524 4.470 0.000 0.000 0.228 217 S C 1.702 176.225 174.600 -0.128 0.000 1.005 217 S CA 0.732 58.863 58.200 -0.115 0.000 0.942 217 S CB -0.390 62.788 63.200 -0.037 0.000 0.776 217 S HN 0.699 nan 8.310 nan 0.000 0.514 218 L N 1.440 122.537 121.223 -0.209 0.000 1.970 218 L HA -0.186 4.154 4.340 0.000 0.000 0.212 218 L C 2.948 179.696 176.870 -0.204 0.000 1.071 218 L CA 1.493 56.206 54.840 -0.212 0.000 0.751 218 L CB -0.846 41.015 42.059 -0.330 0.000 0.889 218 L HN 0.390 nan 8.230 nan 0.000 0.432 219 A N 0.382 123.074 122.820 -0.214 0.000 1.869 219 A HA -0.202 4.118 4.320 0.000 0.000 0.218 219 A C -0.064 177.442 177.584 -0.131 0.000 1.203 219 A CA 2.315 54.248 52.037 -0.173 0.000 0.638 219 A CB -2.105 16.805 19.000 -0.150 0.000 0.831 219 A HN 0.328 nan 8.150 nan 0.000 0.450 220 P HA -0.135 nan 4.420 nan 0.000 0.215 220 P C 1.433 178.678 177.300 -0.092 0.000 1.153 220 P CA 1.046 64.093 63.100 -0.088 0.000 0.853 220 P CB -0.198 31.458 31.700 -0.072 0.000 0.788 221 L N -0.895 120.271 121.223 -0.096 0.000 2.093 221 L HA -0.103 4.237 4.340 0.000 0.000 0.208 221 L C 2.431 179.218 176.870 -0.137 0.000 1.085 221 L CA 1.402 56.175 54.840 -0.112 0.000 0.755 221 L CB -0.771 41.241 42.059 -0.078 0.000 0.904 221 L HN -0.079 nan 8.230 nan 0.000 0.435 222 K N -0.166 120.163 120.400 -0.119 0.000 2.148 222 K HA -0.209 4.111 4.320 0.000 0.000 0.204 222 K C 2.064 178.607 176.600 -0.095 0.000 1.050 222 K CA 1.200 57.424 56.287 -0.105 0.000 0.942 222 K CB 0.087 32.505 32.500 -0.138 0.000 0.724 222 K HN 0.111 nan 8.250 nan 0.000 0.446 223 E N 1.314 121.456 120.200 -0.096 0.000 2.076 223 E HA -0.168 4.182 4.350 0.000 0.000 0.190 223 E C 1.730 178.283 176.600 -0.078 0.000 0.979 223 E CA 1.270 57.624 56.400 -0.076 0.000 0.807 223 E CB 0.052 29.710 29.700 -0.069 0.000 0.761 223 E HN 0.278 nan 8.360 nan 0.000 0.454 224 E N 0.030 120.174 120.200 -0.094 0.000 2.085 224 E HA -0.191 4.159 4.350 0.000 0.000 0.194 224 E C 2.032 178.559 176.600 -0.122 0.000 0.994 224 E CA 1.333 57.673 56.400 -0.099 0.000 0.801 224 E CB -0.218 29.416 29.700 -0.111 0.000 0.743 224 E HN 0.333 nan 8.360 nan 0.000 0.453 225 L N 0.257 121.378 121.223 -0.170 0.000 2.131 225 L HA -0.132 4.208 4.340 0.000 0.000 0.210 225 L C 2.939 179.742 176.870 -0.111 0.000 1.092 225 L CA 1.140 55.860 54.840 -0.200 0.000 0.759 225 L CB -0.382 41.518 42.059 -0.265 0.000 0.903 225 L HN 0.150 nan 8.230 nan 0.000 0.435 226 R N 0.929 121.384 120.500 -0.075 0.000 2.066 226 R HA -0.161 4.179 4.340 0.000 0.000 0.232 226 R C 2.328 178.609 176.300 -0.032 0.000 1.131 226 R CA 1.775 57.850 56.100 -0.041 0.000 0.955 226 R CB -0.251 30.030 30.300 -0.031 0.000 0.851 226 R HN 0.420 nan 8.270 nan 0.000 0.432 227 I N -0.532 120.015 120.570 -0.038 0.000 2.916 227 I HA -0.098 4.073 4.170 0.000 0.000 0.267 227 I C 1.297 177.403 176.117 -0.019 0.000 1.263 227 I CA 1.224 62.508 61.300 -0.026 0.000 1.471 227 I CB -0.051 37.933 38.000 -0.027 0.000 1.089 227 I HN 0.025 nan 8.210 nan 0.000 0.468 228 Q N 1.667 121.450 119.800 -0.028 0.000 2.403 228 Q HA 0.235 4.576 4.340 0.000 0.000 0.203 228 Q C 1.806 177.820 176.000 0.023 0.000 0.932 228 Q CA 0.761 56.562 55.803 -0.003 0.000 0.945 228 Q CB 0.176 28.906 28.738 -0.014 0.000 1.045 228 Q HN 0.762 nan 8.270 nan 0.000 0.511 229 G N 0.736 109.539 108.800 0.004 0.000 2.166 229 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 229 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 229 G C 0.316 175.222 174.900 0.011 0.000 0.986 229 G CA 0.412 45.521 45.100 0.015 0.000 0.683 229 G HN 0.258 nan 8.290 nan 0.000 0.527 230 V N 1.191 121.079 119.914 -0.042 0.000 2.509 230 V HA 0.055 4.175 4.120 0.000 0.000 0.297 230 V C 0.259 176.271 176.094 -0.136 0.000 1.014 230 V CA 0.162 62.349 62.300 -0.188 0.000 1.127 230 V CB 0.903 32.527 31.823 -0.332 0.000 0.925 230 V HN 0.211 nan 8.190 nan 0.000 0.480 231 P HA -0.076 nan 4.420 nan 0.000 0.214 231 P C 0.143 177.429 177.300 -0.024 0.000 1.163 231 P CA 1.277 64.350 63.100 -0.045 0.000 0.883 231 P CB 0.238 31.925 31.700 -0.022 0.000 0.788 232 K N -0.272 120.093 120.400 -0.059 0.000 2.323 232 K HA 0.543 4.863 4.320 0.000 0.000 0.259 232 K C -1.323 175.374 176.600 0.162 0.000 0.947 232 K CA -0.654 55.660 56.287 0.045 0.000 0.819 232 K CB 2.651 35.144 32.500 -0.011 0.000 1.109 232 K HN -0.277 nan 8.250 nan 0.000 0.429 233 V N 1.679 121.749 119.914 0.261 0.000 2.733 233 V HA 0.467 4.587 4.120 0.000 0.000 0.306 233 V C -0.509 175.829 176.094 0.407 0.000 1.084 233 V CA -0.656 61.856 62.300 0.353 0.000 0.905 233 V CB 2.136 34.093 31.823 0.223 0.000 1.010 233 V HN 0.893 nan 8.190 nan 0.000 0.424 234 T N 3.336 118.198 114.554 0.513 0.000 2.792 234 T HA 0.843 5.193 4.350 0.000 0.000 0.303 234 T C -1.980 173.111 174.700 0.650 0.000 1.310 234 T CA -0.387 62.000 62.100 0.479 0.000 1.007 234 T CB 1.844 70.904 68.868 0.320 0.000 1.335 234 T HN 1.004 nan 8.240 nan 0.000 0.504 235 Y N -1.345 119.210 120.300 0.425 0.000 2.677 235 Y HA 0.787 5.338 4.550 0.000 0.000 0.334 235 Y C -0.809 175.096 175.900 0.009 0.000 1.196 235 Y CA -0.803 57.453 58.100 0.261 0.000 1.059 235 Y CB 1.416 39.972 38.460 0.161 0.000 1.315 235 Y HN 0.762 nan 8.280 nan 0.000 0.455 236 T N 0.289 114.649 114.554 -0.324 0.000 2.739 236 T HA 0.418 4.768 4.350 0.000 0.000 0.303 236 T C -2.245 172.106 174.700 -0.582 0.000 1.389 236 T CA -0.614 61.090 62.100 -0.658 0.000 1.001 236 T CB 1.977 70.085 68.868 -1.267 0.000 1.436 236 T HN 0.940 nan 8.240 nan 0.000 0.500 237 E N 0.993 120.785 120.200 -0.680 0.000 2.272 237 E HA 0.606 4.957 4.350 0.000 0.000 0.269 237 E C -1.668 174.455 176.600 -0.795 0.000 0.877 237 E CA -0.631 55.319 56.400 -0.751 0.000 0.755 237 E CB 0.990 30.503 29.700 -0.312 0.000 1.192 237 E HN 0.383 nan 8.360 nan 0.000 0.422 238 F N 2.023 121.672 119.950 -0.502 0.000 2.522 238 F HA 0.534 5.061 4.527 0.000 0.000 0.324 238 F C -0.085 175.512 175.800 -0.338 0.000 1.077 238 F CA -0.972 56.819 58.000 -0.347 0.000 0.944 238 F CB 1.674 40.496 39.000 -0.296 0.000 1.175 238 F HN 0.386 nan 8.300 nan 0.000 0.468 239 C N 2.161 121.453 119.300 -0.012 0.000 2.507 239 C HA 0.598 5.058 4.460 0.000 0.000 0.319 239 C C -0.757 174.210 174.990 -0.039 0.000 1.208 239 C CA -0.245 58.735 59.018 -0.064 0.000 1.619 239 C CB 1.277 28.981 27.740 -0.059 0.000 2.230 239 C HN 0.834 nan 8.230 nan 0.000 0.492 240 Q N 3.225 122.995 119.800 -0.050 0.000 3.255 240 Q HA 0.402 4.742 4.340 0.000 0.000 0.231 240 Q C 0.614 176.591 176.000 -0.037 0.000 0.935 240 Q CA 0.701 56.478 55.803 -0.043 0.000 0.714 240 Q CB 1.052 29.760 28.738 -0.050 0.000 1.345 240 Q HN 1.295 nan 8.270 nan 0.000 0.463 241 G N 3.390 112.171 108.800 -0.032 0.000 2.620 241 G HA2 -0.457 3.503 3.960 0.000 0.000 0.315 241 G HA3 -0.457 3.503 3.960 0.000 0.000 0.315 241 G C 0.556 175.444 174.900 -0.019 0.000 1.179 241 G CA 0.755 45.840 45.100 -0.025 0.000 0.971 241 G HN 0.674 nan 8.290 nan 0.000 0.544 242 R N 0.376 120.869 120.500 -0.012 0.000 2.275 242 R HA 0.262 4.602 4.340 0.000 0.000 0.199 242 R C 0.502 176.799 176.300 -0.005 0.000 0.989 242 R CA 1.359 57.458 56.100 -0.002 0.000 1.016 242 R CB -0.274 30.031 30.300 0.008 0.000 0.918 242 R HN 0.421 nan 8.270 nan 0.000 0.473 243 T N 2.144 116.686 114.554 -0.020 0.000 2.749 243 T HA 0.339 4.689 4.350 0.000 0.000 0.295 243 T C -0.190 174.460 174.700 -0.084 0.000 0.936 243 T CA -0.196 61.886 62.100 -0.030 0.000 1.060 243 T CB 1.254 70.106 68.868 -0.027 0.000 0.904 243 T HN 0.098 nan 8.240 nan 0.000 0.500 244 M N 3.852 123.376 119.600 -0.127 0.000 2.383 244 M HA 0.538 5.018 4.480 0.000 0.000 0.325 244 M C -0.123 175.831 176.300 -0.576 0.000 1.092 244 M CA -0.774 54.315 55.300 -0.352 0.000 0.961 244 M CB 1.987 34.383 32.600 -0.341 0.000 1.672 244 M HN 0.395 nan 8.290 nan 0.000 0.438 245 R N 1.509 121.529 120.500 -0.801 0.000 2.799 245 R HA 0.593 4.933 4.340 0.000 0.000 0.270 245 R C -1.559 174.171 176.300 -0.951 0.000 1.010 245 R CA -0.557 55.175 56.100 -0.613 0.000 0.916 245 R CB 2.490 32.737 30.300 -0.089 0.000 1.228 245 R HN 0.726 nan 8.270 nan 0.000 0.469 246 W N -0.479 120.777 121.300 -0.074 0.000 2.882 246 W HA 0.749 5.409 4.660 0.000 0.000 0.345 246 W C -0.629 175.747 176.519 -0.238 0.000 1.125 246 W CA -0.782 56.429 57.345 -0.223 0.000 1.167 246 W CB 2.390 31.788 29.460 -0.105 0.000 1.431 246 W HN 0.601 nan 8.180 nan 0.000 0.543 247 A N 1.807 124.499 122.820 -0.214 0.000 2.498 247 A HA 0.823 5.143 4.320 0.000 0.000 0.298 247 A C -2.172 175.459 177.584 0.080 0.000 1.075 247 A CA -0.646 51.311 52.037 -0.135 0.000 0.714 247 A CB 2.255 21.037 19.000 -0.364 0.000 1.299 247 A HN 0.501 nan 8.150 nan 0.000 0.407 248 L N 0.890 122.349 121.223 0.394 0.000 2.385 248 L HA 0.907 5.247 4.340 0.000 0.000 0.273 248 L C -0.260 177.113 176.870 0.838 0.000 0.990 248 L CA -0.042 55.161 54.840 0.606 0.000 0.821 248 L CB 1.693 44.047 42.059 0.493 0.000 1.279 248 L HN 1.367 nan 8.230 nan 0.000 0.412 249 A N 3.903 127.254 122.820 0.886 0.000 2.515 249 A HA 0.890 5.210 4.320 0.000 0.000 0.298 249 A C -2.007 176.107 177.584 0.884 0.000 1.059 249 A CA -0.381 52.092 52.037 0.727 0.000 0.698 249 A CB 1.013 20.190 19.000 0.296 0.000 1.289 249 A HN 0.932 nan 8.150 nan 0.000 0.404 250 W N 0.472 122.108 121.300 0.560 0.000 3.118 250 W HA 0.818 5.478 4.660 0.000 0.000 0.328 250 W C -0.658 175.869 176.519 0.012 0.000 1.239 250 W CA -0.620 56.894 57.345 0.281 0.000 1.176 250 W CB 1.275 30.779 29.460 0.073 0.000 1.433 250 W HN 0.883 nan 8.180 nan 0.000 0.562 251 S N 0.683 116.222 115.700 -0.267 0.000 2.564 251 S HA 0.546 5.016 4.470 0.000 0.000 0.274 251 S C -0.782 173.590 174.600 -0.381 0.000 1.124 251 S CA -0.644 57.245 58.200 -0.519 0.000 0.869 251 S CB 0.814 63.241 63.200 -1.289 0.000 1.105 251 S HN 0.503 nan 8.310 nan 0.000 0.472 252 F N 1.454 121.418 119.950 0.023 0.000 2.776 252 F HA 0.358 4.885 4.527 0.000 0.000 0.300 252 F C 0.592 176.321 175.800 -0.119 0.000 1.116 252 F CA -0.279 57.710 58.000 -0.019 0.000 1.375 252 F CB -0.080 38.909 39.000 -0.019 0.000 1.109 252 F HN 0.514 nan 8.300 nan 0.000 0.585 253 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 253 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 253 Y CA 0.000 58.067 58.100 -0.056 0.000 1.940 253 Y CB 0.000 38.388 38.460 -0.121 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758