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 1cuc_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAE GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.002 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -0.654 113.904 114.554 0.007 0.000 3.214 18 T HA 0.254 nan 4.350 nan 0.000 0.264 18 T C -1.496 173.221 174.700 0.029 0.000 1.012 18 T CA -0.505 61.605 62.100 0.017 0.000 0.901 18 T CB 0.473 69.353 68.868 0.020 0.000 1.070 18 T HN -0.100 8.143 8.240 0.006 0.000 0.561 19 T N 3.105 117.672 114.554 0.021 0.000 2.879 19 T HA 0.261 nan 4.350 nan 0.000 0.290 19 T C -1.656 173.054 174.700 0.017 0.000 0.993 19 T CA -0.217 61.896 62.100 0.021 0.000 0.975 19 T CB 1.747 70.620 68.868 0.008 0.000 0.981 19 T HN -0.341 7.836 8.240 0.014 0.071 0.439 20 R N 3.859 124.374 120.500 0.024 0.000 2.538 20 R HA 0.319 nan 4.340 nan 0.000 0.292 20 R C -1.971 174.328 176.300 -0.002 0.000 1.008 20 R CA -1.508 54.601 56.100 0.016 0.000 0.896 20 R CB 3.198 33.526 30.300 0.048 0.000 1.187 20 R HN 0.149 8.438 8.270 0.032 0.000 0.440 21 D N 4.590 124.965 120.400 -0.040 0.000 2.895 21 D HA 0.235 nan 4.640 nan 0.000 0.350 21 D C -0.053 176.158 176.300 -0.148 0.000 1.389 21 D CA 0.001 53.958 54.000 -0.072 0.000 0.812 21 D CB 1.143 41.902 40.800 -0.069 0.000 1.164 21 D HN 0.397 8.738 8.370 -0.048 0.000 0.455 22 D N 1.684 121.988 120.400 -0.159 0.000 2.149 22 D HA -0.278 nan 4.640 nan 0.000 0.198 22 D C 1.778 177.677 176.300 -0.668 0.000 0.990 22 D CA 3.684 57.460 54.000 -0.374 0.000 0.839 22 D CB -0.227 40.433 40.800 -0.234 0.000 0.948 22 D HN -0.039 8.288 8.370 -0.073 0.000 0.460 23 L N -1.464 119.569 121.223 -0.316 0.000 2.023 23 L HA -0.224 nan 4.340 nan 0.000 0.205 23 L C 1.363 178.074 176.870 -0.265 0.000 1.073 23 L CA 3.359 58.059 54.840 -0.234 0.000 0.745 23 L CB -0.191 41.899 42.059 0.052 0.000 0.900 23 L HN -0.322 7.810 8.230 -0.138 0.015 0.435 24 I N -1.854 118.609 120.570 -0.178 0.000 2.264 24 I HA -0.524 nan 4.170 nan 0.000 0.248 24 I C 1.822 177.833 176.117 -0.177 0.000 1.111 24 I CA 3.522 64.741 61.300 -0.134 0.000 1.382 24 I CB -0.273 37.672 38.000 -0.092 0.000 1.060 24 I HN -0.381 7.741 8.210 -0.147 0.000 0.418 25 N N -1.672 116.880 118.700 -0.246 0.000 2.446 25 N HA -0.043 nan 4.740 nan 0.000 0.179 25 N C 0.648 175.963 175.510 -0.325 0.000 1.054 25 N CA 0.693 53.600 53.050 -0.237 0.000 0.905 25 N CB 0.059 38.420 38.487 -0.210 0.000 0.973 25 N HN -0.150 8.062 8.380 -0.267 0.008 0.448 26 G N -0.170 108.271 108.800 -0.598 0.000 2.491 26 G HA2 -0.073 nan 3.960 nan 0.000 0.242 26 G HA3 -0.073 nan 3.960 nan 0.000 0.242 26 G C -1.722 173.041 174.900 -0.228 0.000 1.266 26 G CA -0.285 44.361 45.100 -0.757 0.000 0.844 26 G HN -0.567 7.151 8.290 -0.680 0.164 0.571 27 N N 2.461 121.170 118.700 0.015 0.000 2.444 27 N HA 0.170 nan 4.740 nan 0.000 0.271 27 N C 1.093 176.759 175.510 0.260 0.000 1.069 27 N CA 0.062 53.181 53.050 0.115 0.000 0.965 27 N CB 1.473 40.017 38.487 0.096 0.000 1.092 27 N HN 0.311 8.720 8.380 0.049 0.000 0.476 28 S N 5.848 121.664 115.700 0.195 0.000 2.507 28 S HA -0.177 nan 4.470 nan 0.000 0.235 28 S C 1.017 175.691 174.600 0.124 0.000 0.988 28 S CA 2.446 60.761 58.200 0.191 0.000 0.944 28 S CB 0.106 63.383 63.200 0.128 0.000 0.762 28 S HN 0.709 9.097 8.310 0.130 0.000 0.526 29 A N 1.798 124.682 122.820 0.107 0.000 2.167 29 A HA 0.060 nan 4.320 nan 0.000 0.214 29 A C 0.045 177.674 177.584 0.075 0.000 1.151 29 A CA 1.315 53.395 52.037 0.072 0.000 0.735 29 A CB -0.135 18.900 19.000 0.058 0.000 0.802 29 A HN 0.081 8.255 8.150 0.109 0.041 0.467 30 S N -2.772 113.002 115.700 0.124 0.000 2.300 30 S HA 0.172 nan 4.470 nan 0.000 0.172 30 S C -0.716 173.961 174.600 0.128 0.000 1.484 30 S CA -0.943 57.324 58.200 0.112 0.000 1.265 30 S CB 0.035 63.312 63.200 0.127 0.000 1.313 30 S HN -0.462 7.798 8.310 0.181 0.158 0.387 31 c N 1.406 119.989 118.600 -0.027 0.000 2.657 31 c HA -0.084 nan 4.570 nan 0.000 0.420 31 c C 0.533 174.271 174.090 -0.586 0.000 1.323 31 c CA 1.392 57.481 56.329 -0.401 0.000 1.894 31 c CB -0.038 42.288 42.510 -0.306 0.000 2.681 31 c HN 0.113 8.338 8.230 -0.008 0.000 0.613 32 A N 3.674 125.756 122.820 -1.231 0.000 2.313 32 A HA 0.118 nan 4.320 nan 0.000 0.261 32 A C -0.567 176.686 177.584 -0.553 0.000 1.090 32 A CA -0.433 51.095 52.037 -0.848 0.000 0.807 32 A CB 0.882 19.176 19.000 -1.175 0.000 1.055 32 A HN 0.340 7.078 8.150 -2.353 0.000 0.492 33 D N -0.798 119.381 120.400 -0.370 0.000 2.194 33 D HA -0.002 nan 4.640 nan 0.000 0.204 33 D C -0.373 175.730 176.300 -0.328 0.000 0.964 33 D CA 2.571 56.391 54.000 -0.299 0.000 0.846 33 D CB 1.010 41.658 40.800 -0.253 0.000 0.962 33 D HN -0.260 7.919 8.370 -0.319 0.000 0.490 34 V N -1.782 117.905 119.914 -0.378 0.000 2.656 34 V HA 0.647 nan 4.120 nan 0.000 0.307 34 V C -1.772 174.232 176.094 -0.151 0.000 1.051 34 V CA -0.950 61.157 62.300 -0.321 0.000 0.893 34 V CB 2.801 34.270 31.823 -0.591 0.000 0.999 34 V HN -0.493 7.441 8.190 -0.387 0.024 0.426 35 I N 4.226 124.789 120.570 -0.011 0.000 2.447 35 I HA 0.630 nan 4.170 nan 0.000 0.287 35 I C -2.151 174.118 176.117 0.253 0.000 1.023 35 I CA -1.232 60.155 61.300 0.144 0.000 1.083 35 I CB 2.884 40.970 38.000 0.144 0.000 1.245 35 I HN 0.587 8.789 8.210 -0.014 0.000 0.434 36 F N 9.059 129.087 119.950 0.130 0.000 2.411 36 F HA 0.641 nan 4.527 nan 0.000 0.352 36 F C -2.552 173.327 175.800 0.132 0.000 1.123 36 F CA -2.480 55.608 58.000 0.145 0.000 1.044 36 F CB 2.384 41.480 39.000 0.159 0.000 1.135 36 F HN 0.725 9.268 8.300 0.405 0.000 0.461 37 I N 8.254 128.589 120.570 -0.392 0.000 2.362 37 I HA 0.481 nan 4.170 nan 0.000 0.289 37 I C -2.615 173.121 176.117 -0.634 0.000 0.994 37 I CA -1.092 59.934 61.300 -0.456 0.000 1.158 37 I CB 1.780 39.473 38.000 -0.512 0.000 1.315 37 I HN 0.514 8.583 8.210 -0.235 0.000 0.451 38 Y N 9.019 128.951 120.300 -0.614 0.000 2.462 38 Y HA 0.489 nan 4.550 nan 0.000 0.346 38 Y C -2.997 172.811 175.900 -0.154 0.000 0.976 38 Y CA -2.125 55.709 58.100 -0.444 0.000 1.044 38 Y CB 4.502 42.703 38.460 -0.433 0.000 1.230 38 Y HN 0.659 8.784 8.280 -0.259 0.000 0.455 39 A N 5.719 128.044 122.820 -0.825 0.000 2.304 39 A HA 0.610 nan 4.320 nan 0.000 0.314 39 A C -2.229 175.062 177.584 -0.489 0.000 1.187 39 A CA -1.995 49.773 52.037 -0.447 0.000 0.810 39 A CB 2.462 21.232 19.000 -0.383 0.000 1.183 39 A HN 0.764 8.283 8.150 -1.051 0.000 0.487 40 R N 2.411 122.926 120.500 0.026 0.000 2.652 40 R HA 0.380 nan 4.340 nan 0.000 0.271 40 R C 0.177 176.602 176.300 0.208 0.000 1.129 40 R CA -1.003 55.218 56.100 0.201 0.000 1.200 40 R CB 0.989 31.433 30.300 0.239 0.000 1.146 40 R HN 0.418 8.811 8.270 0.204 0.000 0.581 41 G N -2.226 106.706 108.800 0.220 0.000 2.580 41 G HA2 0.062 nan 3.960 nan 0.000 0.278 41 G HA3 0.062 nan 3.960 nan 0.000 0.278 41 G C -0.961 173.950 174.900 0.018 0.000 1.212 41 G CA -1.665 43.438 45.100 0.004 0.000 0.939 41 G HN 0.117 8.978 8.290 0.382 -0.342 0.513 42 S N -0.635 115.057 115.700 -0.014 0.000 2.546 42 S HA -0.237 nan 4.470 nan 0.000 0.290 42 S C 0.692 175.289 174.600 -0.006 0.000 1.290 42 S CA 2.125 60.317 58.200 -0.012 0.000 1.069 42 S CB -0.364 62.839 63.200 0.005 0.000 0.846 42 S HN -0.047 8.230 8.310 -0.055 0.000 0.495 43 T N 3.987 118.517 114.554 -0.040 0.000 6.412 43 T HA -0.459 nan 4.350 nan 0.000 0.279 43 T C -0.482 174.215 174.700 -0.006 0.000 2.177 43 T CA 1.698 63.785 62.100 -0.021 0.000 3.599 43 T CB -0.177 68.697 68.868 0.009 0.000 1.259 43 T HN 0.676 8.758 8.240 -0.084 0.108 1.146 44 E N 0.244 120.448 120.200 0.007 0.000 2.392 44 E HA 0.055 nan 4.350 nan 0.000 0.259 44 E C 0.089 176.694 176.600 0.008 0.000 1.108 44 E CA 0.069 56.494 56.400 0.040 0.000 0.916 44 E CB 1.267 31.032 29.700 0.109 0.000 0.989 44 E HN -0.495 7.794 8.360 -0.009 0.065 0.432 45 T N -2.792 111.775 114.554 0.023 0.000 2.874 45 T HA 0.163 nan 4.350 nan 0.000 0.281 45 T C 0.173 174.883 174.700 0.018 0.000 0.994 45 T CA -1.248 60.858 62.100 0.009 0.000 1.015 45 T CB 1.052 69.925 68.868 0.009 0.000 1.028 45 T HN 0.093 8.356 8.240 0.039 0.000 0.523 46 G N 2.535 111.339 108.800 0.007 0.000 2.574 46 G HA2 -0.396 nan 3.960 nan 0.000 0.282 46 G HA3 -0.396 nan 3.960 nan 0.000 0.282 46 G C -0.376 174.538 174.900 0.024 0.000 1.257 46 G CA 1.497 46.606 45.100 0.014 0.000 0.956 46 G HN 0.154 8.442 8.290 -0.003 0.000 0.560 47 N N 0.060 118.791 118.700 0.051 0.000 2.177 47 N HA 0.164 nan 4.740 nan 0.000 0.218 47 N C 0.323 175.932 175.510 0.164 0.000 1.182 47 N CA -0.084 53.015 53.050 0.082 0.000 0.882 47 N CB 1.505 40.030 38.487 0.063 0.000 1.052 47 N HN 0.064 8.473 8.380 0.049 0.000 0.519 48 L N -2.514 118.805 121.223 0.161 0.000 2.749 48 L HA 0.244 nan 4.340 nan 0.000 0.242 48 L C 0.071 177.082 176.870 0.235 0.000 1.103 48 L CA -0.050 54.929 54.840 0.231 0.000 0.906 48 L CB 1.144 43.259 42.059 0.095 0.000 1.228 48 L HN 0.033 8.268 8.230 0.105 0.058 0.517 49 G N -1.876 107.016 108.800 0.154 0.000 2.564 49 G HA2 -0.515 nan 3.960 nan 0.000 0.273 49 G HA3 -0.515 nan 3.960 nan 0.000 0.273 49 G C -0.173 174.766 174.900 0.065 0.000 1.242 49 G CA 1.157 46.338 45.100 0.134 0.000 0.951 49 G HN -0.172 8.187 8.290 0.115 0.000 0.564 50 T N -2.620 111.961 114.554 0.045 0.000 2.937 50 T HA -0.029 nan 4.350 nan 0.000 0.260 50 T C 1.533 176.148 174.700 -0.141 0.000 1.051 50 T CA 2.568 64.638 62.100 -0.050 0.000 1.141 50 T CB 0.439 69.266 68.868 -0.069 0.000 0.879 50 T HN -0.183 8.524 8.240 0.101 -0.406 0.459 51 L N -0.333 120.771 121.223 -0.198 0.000 2.249 51 L HA 0.170 nan 4.340 nan 0.000 0.207 51 L C 2.003 178.646 176.870 -0.380 0.000 1.090 51 L CA 1.222 55.851 54.840 -0.353 0.000 0.802 51 L CB -0.483 41.232 42.059 -0.574 0.000 0.947 51 L HN -0.458 7.710 8.230 -0.103 0.000 0.453 52 G N -0.370 108.156 108.800 -0.457 0.000 2.476 52 G HA2 -0.235 nan 3.960 nan 0.000 0.218 52 G HA3 -0.235 nan 3.960 nan 0.000 0.218 52 G C -1.850 172.899 174.900 -0.251 0.000 1.164 52 G CA 3.330 48.052 45.100 -0.631 0.000 0.768 52 G HN -0.266 7.872 8.290 -0.253 0.000 0.560 53 P HA -0.139 nan 4.420 nan 0.000 0.216 53 P C 1.834 179.078 177.300 -0.094 0.000 1.150 53 P CA 3.099 66.149 63.100 -0.082 0.000 0.837 53 P CB -0.238 31.425 31.700 -0.062 0.000 0.786 54 S N -1.228 114.393 115.700 -0.132 0.000 2.368 54 S HA -0.235 nan 4.470 nan 0.000 0.224 54 S C 2.140 176.666 174.600 -0.123 0.000 1.029 54 S CA 3.977 62.102 58.200 -0.124 0.000 0.988 54 S CB -0.438 62.670 63.200 -0.153 0.000 0.838 54 S HN -0.624 7.578 8.310 -0.161 0.012 0.462 55 I N 1.118 121.597 120.570 -0.152 0.000 2.202 55 I HA -0.505 nan 4.170 nan 0.000 0.242 55 I C 1.363 177.381 176.117 -0.166 0.000 1.091 55 I CA 3.948 65.153 61.300 -0.159 0.000 1.368 55 I CB -0.349 37.546 38.000 -0.176 0.000 1.058 55 I HN -0.742 7.353 8.210 -0.191 0.000 0.410 56 A N -0.690 122.068 122.820 -0.104 0.000 1.883 56 A HA -0.409 nan 4.320 nan 0.000 0.217 56 A C 1.870 179.438 177.584 -0.027 0.000 1.186 56 A CA 3.617 55.636 52.037 -0.031 0.000 0.624 56 A CB -0.873 18.152 19.000 0.042 0.000 0.822 56 A HN 0.147 8.241 8.150 -0.092 0.000 0.444 57 S N -1.898 113.779 115.700 -0.038 0.000 2.382 57 S HA -0.430 nan 4.470 nan 0.000 0.228 57 S C 2.391 176.963 174.600 -0.047 0.000 1.027 57 S CA 3.856 62.037 58.200 -0.031 0.000 0.991 57 S CB -0.398 62.782 63.200 -0.035 0.000 0.823 57 S HN -0.172 8.108 8.310 -0.049 0.000 0.469 58 N N 2.573 121.231 118.700 -0.071 0.000 2.142 58 N HA -0.221 nan 4.740 nan 0.000 0.186 58 N C 2.192 177.633 175.510 -0.115 0.000 1.023 58 N CA 3.245 56.242 53.050 -0.089 0.000 0.852 58 N CB 0.164 38.597 38.487 -0.090 0.000 0.998 58 N HN -0.813 7.511 8.380 -0.077 0.010 0.424 59 L N -0.279 120.886 121.223 -0.097 0.000 2.046 59 L HA -0.384 nan 4.340 nan 0.000 0.208 59 L C 1.810 178.686 176.870 0.010 0.000 1.077 59 L CA 3.601 58.411 54.840 -0.050 0.000 0.747 59 L CB -0.407 41.665 42.059 0.022 0.000 0.896 59 L HN 0.037 8.208 8.230 -0.099 0.000 0.432 60 E N -0.669 119.548 120.200 0.028 0.000 2.153 60 E HA -0.371 nan 4.350 nan 0.000 0.194 60 E C 3.085 179.685 176.600 0.001 0.000 0.988 60 E CA 3.163 59.596 56.400 0.055 0.000 0.811 60 E CB -0.300 29.431 29.700 0.051 0.000 0.746 60 E HN 0.275 8.641 8.360 0.010 0.000 0.466 61 S N -0.457 115.212 115.700 -0.052 0.000 2.383 61 S HA -0.229 nan 4.470 nan 0.000 0.227 61 S C 1.338 175.860 174.600 -0.131 0.000 1.026 61 S CA 3.065 61.221 58.200 -0.074 0.000 0.981 61 S CB -0.301 62.852 63.200 -0.080 0.000 0.818 61 S HN -0.261 7.931 8.310 -0.057 0.084 0.472 62 A N 0.644 123.310 122.820 -0.256 0.000 1.874 62 A HA -0.078 nan 4.320 nan 0.000 0.214 62 A C 1.371 178.685 177.584 -0.450 0.000 1.189 62 A CA 2.477 54.235 52.037 -0.465 0.000 0.615 62 A CB 0.242 18.747 19.000 -0.824 0.000 0.830 62 A HN -0.507 7.404 8.150 -0.251 0.089 0.443 63 F N -5.355 114.584 119.950 -0.019 0.000 2.721 63 F HA 0.043 nan 4.527 nan 0.000 0.301 63 F C -0.339 175.456 175.800 -0.008 0.000 1.096 63 F CA -0.876 57.114 58.000 -0.017 0.000 1.308 63 F CB 1.388 40.375 39.000 -0.020 0.000 1.086 63 F HN -0.201 7.970 8.300 -0.214 0.000 0.587 64 G N -0.964 107.914 108.800 0.130 0.000 2.719 64 G HA2 -0.274 nan 3.960 nan 0.000 0.686 64 G HA3 -0.274 nan 3.960 nan 0.000 0.686 64 G C 0.152 175.120 174.900 0.112 0.000 1.201 64 G CA -0.798 44.358 45.100 0.093 0.000 0.768 64 G HN -0.624 7.623 8.290 0.070 0.085 0.629 65 K N 1.660 122.113 120.400 0.089 0.000 2.152 65 K HA -0.221 nan 4.320 nan 0.000 0.206 65 K C 0.269 176.951 176.600 0.137 0.000 1.048 65 K CA 2.298 58.648 56.287 0.104 0.000 0.933 65 K CB -0.323 32.224 32.500 0.079 0.000 0.721 65 K HN 0.503 8.794 8.250 0.068 0.000 0.447 66 D N -4.783 115.686 120.400 0.115 0.000 2.339 66 D HA 0.143 nan 4.640 nan 0.000 0.217 66 D C 0.702 177.044 176.300 0.071 0.000 1.050 66 D CA 0.570 54.645 54.000 0.124 0.000 0.856 66 D CB 0.062 40.919 40.800 0.096 0.000 0.922 66 D HN -0.048 8.352 8.370 0.093 0.025 0.518 67 G N -2.470 106.372 108.800 0.070 0.000 2.838 67 G HA2 0.035 nan 3.960 nan 0.000 0.210 67 G HA3 0.035 nan 3.960 nan 0.000 0.210 67 G C -2.001 172.866 174.900 -0.055 0.000 1.153 67 G CA 0.325 45.432 45.100 0.010 0.000 0.778 67 G HN -0.348 7.811 8.290 0.108 0.197 0.539 68 V N -1.847 118.097 119.914 0.050 0.000 2.760 68 V HA 0.614 nan 4.120 nan 0.000 0.309 68 V C -1.939 174.313 176.094 0.264 0.000 1.077 68 V CA -1.817 60.523 62.300 0.066 0.000 0.910 68 V CB 2.568 34.501 31.823 0.183 0.000 1.008 68 V HN -0.851 7.376 8.190 0.127 0.040 0.424 69 W N 6.834 128.176 121.300 0.070 0.000 2.478 69 W HA 0.400 nan 4.660 nan 0.000 0.318 69 W C -1.215 175.380 176.519 0.127 0.000 1.062 69 W CA -4.033 53.358 57.345 0.076 0.000 1.210 69 W CB 2.245 31.734 29.460 0.049 0.000 1.325 69 W HN 0.533 8.822 8.180 0.181 0.000 0.496 70 I N 3.671 124.441 120.570 0.333 0.000 2.339 70 I HA 0.506 nan 4.170 nan 0.000 0.290 70 I C -1.873 174.342 176.117 0.165 0.000 0.994 70 I CA -2.198 59.276 61.300 0.290 0.000 1.191 70 I CB 0.256 38.402 38.000 0.244 0.000 1.343 70 I HN 0.557 9.317 8.210 0.276 -0.384 0.458 71 Q N 7.930 127.799 119.800 0.113 0.000 2.290 71 Q HA 0.521 nan 4.340 nan 0.000 0.269 71 Q C -1.566 174.425 176.000 -0.015 0.000 1.016 71 Q CA -1.956 53.860 55.803 0.022 0.000 0.754 71 Q CB 3.503 32.236 28.738 -0.008 0.000 1.247 71 Q HN 0.812 9.153 8.270 0.119 0.000 0.451 72 G N 3.596 112.411 108.800 0.026 0.000 2.476 72 G HA2 0.489 nan 3.960 nan 0.000 0.286 72 G HA3 0.489 nan 3.960 nan 0.000 0.286 72 G C -1.695 173.210 174.900 0.009 0.000 1.177 72 G CA -1.317 43.820 45.100 0.061 0.000 0.870 72 G HN 0.017 8.324 8.290 0.028 0.000 0.528 73 V N 2.160 122.084 119.914 0.017 0.000 2.389 73 V HA 0.091 nan 4.120 nan 0.000 0.264 73 V C -0.540 175.630 176.094 0.126 0.000 1.049 73 V CA 0.524 62.834 62.300 0.017 0.000 0.932 73 V CB -1.365 30.428 31.823 -0.050 0.000 1.011 73 V HN 0.053 8.265 8.190 0.037 0.000 0.475 74 G N 4.085 112.924 108.800 0.065 0.000 3.310 74 G HA2 0.299 nan 3.960 nan 0.000 0.176 74 G HA3 0.299 nan 3.960 nan 0.000 0.176 74 G C -0.523 174.412 174.900 0.058 0.000 1.307 74 G CA -0.547 44.588 45.100 0.058 0.000 0.935 74 G HN -0.373 7.931 8.290 0.023 0.000 0.628 75 G N 1.689 110.503 108.800 0.023 0.000 2.665 75 G HA2 -0.363 nan 3.960 nan 0.000 0.326 75 G HA3 -0.363 nan 3.960 nan 0.000 0.326 75 G C 0.300 175.219 174.900 0.033 0.000 1.231 75 G CA 1.013 46.125 45.100 0.020 0.000 0.992 75 G HN -0.163 8.133 8.290 0.010 0.000 0.549 76 A N 2.826 125.674 122.820 0.047 0.000 2.172 76 A HA -0.076 nan 4.320 nan 0.000 0.216 76 A C 0.401 178.055 177.584 0.115 0.000 1.154 76 A CA 0.907 52.979 52.037 0.058 0.000 0.701 76 A CB 0.418 19.446 19.000 0.046 0.000 0.789 76 A HN -0.212 8.287 8.150 0.040 -0.325 0.465 77 Y N 0.525 120.810 120.300 -0.025 0.000 2.613 77 Y HA -0.068 nan 4.550 nan 0.000 0.354 77 Y C -0.585 175.304 175.900 -0.019 0.000 1.063 77 Y CA -2.355 55.729 58.100 -0.026 0.000 1.384 77 Y CB -0.446 37.991 38.460 -0.039 0.000 1.199 77 Y HN -0.359 7.983 8.280 0.189 0.052 0.517 78 R N 7.369 127.777 120.500 -0.154 0.000 2.276 78 R HA -0.111 nan 4.340 nan 0.000 0.196 78 R C -0.604 175.463 176.300 -0.388 0.000 0.961 78 R CA -0.321 55.643 56.100 -0.227 0.000 1.024 78 R CB -0.431 29.816 30.300 -0.089 0.000 0.940 78 R HN -0.191 8.094 8.270 0.025 0.000 0.480 79 A N -1.253 121.172 122.820 -0.658 0.000 2.739 79 A HA -0.253 nan 4.320 nan 0.000 0.296 79 A C -0.854 176.629 177.584 -0.168 0.000 1.488 79 A CA 0.387 52.111 52.037 -0.521 0.000 0.746 79 A CB -1.608 17.011 19.000 -0.635 0.000 1.047 79 A HN 0.171 7.878 8.150 -0.670 0.041 0.477 80 T N 0.679 115.186 114.554 -0.078 0.000 2.884 80 T HA 0.028 nan 4.350 nan 0.000 0.298 80 T C 1.164 175.862 174.700 -0.004 0.000 0.998 80 T CA -0.307 61.773 62.100 -0.032 0.000 1.124 80 T CB 0.987 69.847 68.868 -0.014 0.000 0.931 80 T HN -0.009 8.199 8.240 -0.053 0.000 0.531 81 L N 5.916 127.135 121.223 -0.006 0.000 2.046 81 L HA -0.176 nan 4.340 nan 0.000 0.208 81 L C 2.354 179.227 176.870 0.004 0.000 1.077 81 L CA 2.862 57.702 54.840 0.001 0.000 0.747 81 L CB -0.981 41.078 42.059 -0.000 0.000 0.896 81 L HN 0.414 8.637 8.230 -0.012 0.000 0.432 82 G N -3.634 105.168 108.800 0.003 0.000 2.448 82 G HA2 -0.253 nan 3.960 nan 0.000 0.219 82 G HA3 -0.253 nan 3.960 nan 0.000 0.219 82 G C 1.212 176.119 174.900 0.010 0.000 1.127 82 G CA 1.854 46.956 45.100 0.005 0.000 0.766 82 G HN 0.415 8.705 8.290 0.001 0.000 0.552 83 D N 1.276 121.689 120.400 0.021 0.000 2.350 83 D HA -0.093 nan 4.640 nan 0.000 0.216 83 D C 2.121 178.438 176.300 0.028 0.000 0.968 83 D CA 2.253 56.272 54.000 0.032 0.000 0.894 83 D CB -0.495 40.340 40.800 0.059 0.000 0.909 83 D HN -0.620 7.625 8.370 0.021 0.137 0.520 84 N N 0.145 118.858 118.700 0.021 0.000 2.289 84 N HA -0.279 nan 4.740 nan 0.000 0.184 84 N C 0.701 176.210 175.510 -0.001 0.000 1.016 84 N CA 2.903 55.959 53.050 0.010 0.000 0.872 84 N CB 0.035 38.521 38.487 -0.001 0.000 0.973 84 N HN -0.493 7.847 8.380 0.019 0.052 0.433 85 A N -1.943 120.876 122.820 -0.001 0.000 2.167 85 A HA -0.014 nan 4.320 nan 0.000 0.214 85 A C 0.197 177.779 177.584 -0.004 0.000 1.151 85 A CA 0.086 52.120 52.037 -0.006 0.000 0.735 85 A CB 0.183 19.179 19.000 -0.005 0.000 0.802 85 A HN -0.708 7.414 8.150 0.002 0.030 0.467 86 L N -0.858 120.366 121.223 0.001 0.000 2.473 86 L HA 0.055 nan 4.340 nan 0.000 0.268 86 L C -0.541 176.328 176.870 -0.003 0.000 1.215 86 L CA -1.501 53.340 54.840 0.002 0.000 0.823 86 L CB -0.866 41.198 42.059 0.008 0.000 1.099 86 L HN -0.650 7.413 8.230 0.006 0.170 0.483 87 P HA -0.356 nan 4.420 nan 0.000 0.221 87 P C 0.324 177.619 177.300 -0.008 0.000 1.160 87 P CA 3.006 66.102 63.100 -0.006 0.000 0.933 87 P CB 0.058 31.756 31.700 -0.004 0.000 0.793 88 R N -5.938 114.560 120.500 -0.005 0.000 2.426 88 R HA 0.058 nan 4.340 nan 0.000 0.263 88 R C 0.237 176.536 176.300 -0.002 0.000 0.961 88 R CA -0.744 55.353 56.100 -0.004 0.000 1.086 88 R CB -0.503 29.797 30.300 -0.001 0.000 1.186 88 R HN 0.022 8.291 8.270 -0.003 0.000 0.537 89 G N -2.245 106.552 108.800 -0.004 0.000 2.159 89 G HA2 -0.272 nan 3.960 nan 0.000 0.256 89 G HA3 -0.272 nan 3.960 nan 0.000 0.256 89 G C -1.912 172.996 174.900 0.013 0.000 0.977 89 G CA 0.202 45.303 45.100 0.001 0.000 0.652 89 G HN 0.080 8.182 8.290 -0.005 0.185 0.531 90 T N -2.896 111.664 114.554 0.011 0.000 2.700 90 T HA 0.182 nan 4.350 nan 0.000 0.307 90 T C -1.976 172.735 174.700 0.019 0.000 1.580 90 T CA -0.958 61.156 62.100 0.024 0.000 0.992 90 T CB 2.174 71.035 68.868 -0.011 0.000 1.577 90 T HN -0.878 7.312 8.240 0.005 0.053 0.496 91 S N 0.409 116.131 115.700 0.037 0.000 2.601 91 S HA 0.339 nan 4.470 nan 0.000 0.271 91 S C 1.283 175.890 174.600 0.012 0.000 1.305 91 S CA -0.821 57.397 58.200 0.030 0.000 1.022 91 S CB 1.336 64.565 63.200 0.049 0.000 0.940 91 S HN 0.499 8.849 8.310 0.067 0.000 0.525 92 S N 3.719 119.425 115.700 0.010 0.000 2.382 92 S HA -0.312 nan 4.470 nan 0.000 0.228 92 S C 1.674 176.277 174.600 0.006 0.000 1.027 92 S CA 2.831 61.034 58.200 0.004 0.000 0.991 92 S CB -0.287 62.916 63.200 0.005 0.000 0.823 92 S HN 0.699 9.016 8.310 0.012 0.000 0.469 93 A N 0.442 123.272 122.820 0.016 0.000 1.902 93 A HA -0.168 nan 4.320 nan 0.000 0.217 93 A C 1.769 179.367 177.584 0.024 0.000 1.181 93 A CA 2.671 54.721 52.037 0.022 0.000 0.623 93 A CB -0.957 18.061 19.000 0.030 0.000 0.818 93 A HN 0.208 8.362 8.150 0.020 0.007 0.443 94 A N -1.295 121.544 122.820 0.031 0.000 1.898 94 A HA -0.263 nan 4.320 nan 0.000 0.216 94 A C 1.977 179.510 177.584 -0.085 0.000 1.181 94 A CA 2.834 54.871 52.037 0.001 0.000 0.620 94 A CB -0.670 18.336 19.000 0.010 0.000 0.819 94 A HN -0.384 7.707 8.150 0.041 0.084 0.442 95 I N -1.526 119.005 120.570 -0.066 0.000 2.208 95 I HA -0.628 nan 4.170 nan 0.000 0.245 95 I C 2.081 178.182 176.117 -0.026 0.000 1.097 95 I CA 4.192 65.458 61.300 -0.057 0.000 1.363 95 I CB -0.343 37.638 38.000 -0.032 0.000 1.051 95 I HN -0.216 7.968 8.210 -0.044 0.000 0.413 96 R N -1.284 119.208 120.500 -0.012 0.000 2.081 96 R HA -0.418 nan 4.340 nan 0.000 0.235 96 R C 2.191 178.488 176.300 -0.005 0.000 1.131 96 R CA 3.986 60.086 56.100 -0.000 0.000 0.960 96 R CB -0.515 29.787 30.300 0.004 0.000 0.856 96 R HN -0.047 8.217 8.270 -0.011 0.000 0.436 97 E N 0.083 120.273 120.200 -0.015 0.000 2.038 97 E HA -0.304 nan 4.350 nan 0.000 0.195 97 E C 2.209 178.774 176.600 -0.059 0.000 1.000 97 E CA 2.745 59.131 56.400 -0.023 0.000 0.803 97 E CB -0.465 29.233 29.700 -0.003 0.000 0.750 97 E HN -0.408 7.862 8.360 -0.013 0.083 0.448 98 M N 0.024 119.569 119.600 -0.092 0.000 2.175 98 M HA -0.333 nan 4.480 nan 0.000 0.264 98 M C 2.084 178.352 176.300 -0.053 0.000 1.063 98 M CA 3.870 59.078 55.300 -0.153 0.000 1.119 98 M CB 0.022 32.518 32.600 -0.174 0.000 1.377 98 M HN -0.421 7.814 8.290 -0.092 0.000 0.415 99 L N -2.267 118.995 121.223 0.065 0.000 2.046 99 L HA -0.406 nan 4.340 nan 0.000 0.208 99 L C 2.081 179.017 176.870 0.110 0.000 1.077 99 L CA 2.885 57.821 54.840 0.160 0.000 0.747 99 L CB -0.467 41.643 42.059 0.087 0.000 0.896 99 L HN 0.381 8.628 8.230 0.027 0.000 0.432 100 G N -1.554 107.267 108.800 0.035 0.000 2.422 100 G HA2 -0.333 nan 3.960 nan 0.000 0.218 100 G HA3 -0.333 nan 3.960 nan 0.000 0.218 100 G C 1.098 175.999 174.900 0.001 0.000 1.146 100 G CA 2.071 47.183 45.100 0.020 0.000 0.769 100 G HN 0.059 8.356 8.290 0.016 0.003 0.547 101 L N 1.307 122.488 121.223 -0.069 0.000 2.056 101 L HA -0.329 nan 4.340 nan 0.000 0.207 101 L C 2.078 178.888 176.870 -0.100 0.000 1.078 101 L CA 2.665 57.427 54.840 -0.130 0.000 0.749 101 L CB -0.194 41.711 42.059 -0.255 0.000 0.901 101 L HN -0.444 7.617 8.230 -0.093 0.114 0.433 102 F N -0.895 119.049 119.950 -0.011 0.000 2.134 102 F HA -0.464 nan 4.527 nan 0.000 0.299 102 F C 2.433 178.238 175.800 0.007 0.000 1.097 102 F CA 4.100 62.096 58.000 -0.006 0.000 1.264 102 F CB -0.863 38.122 39.000 -0.025 0.000 1.001 102 F HN -0.214 8.014 8.300 -0.120 0.000 0.479 103 Q N -1.397 118.519 119.800 0.194 0.000 2.050 103 Q HA -0.428 nan 4.340 nan 0.000 0.202 103 Q C 2.562 178.615 176.000 0.088 0.000 0.980 103 Q CA 3.665 59.536 55.803 0.114 0.000 0.840 103 Q CB -0.293 28.492 28.738 0.080 0.000 0.898 103 Q HN 0.118 8.505 8.270 0.195 0.000 0.424 104 Q N -0.415 119.427 119.800 0.071 0.000 2.096 104 Q HA -0.376 nan 4.340 nan 0.000 0.204 104 Q C 2.363 178.419 176.000 0.094 0.000 0.982 104 Q CA 3.046 58.887 55.803 0.063 0.000 0.850 104 Q CB -0.173 28.587 28.738 0.037 0.000 0.901 104 Q HN 0.053 8.253 8.270 0.060 0.106 0.422 105 A N -0.688 122.198 122.820 0.110 0.000 1.877 105 A HA -0.363 nan 4.320 nan 0.000 0.216 105 A C 2.071 179.724 177.584 0.115 0.000 1.186 105 A CA 3.197 55.319 52.037 0.141 0.000 0.620 105 A CB -0.820 18.271 19.000 0.152 0.000 0.822 105 A HN 0.240 8.448 8.150 0.096 0.000 0.443 106 N N -3.671 115.093 118.700 0.106 0.000 2.188 106 N HA -0.215 nan 4.740 nan 0.000 0.184 106 N C 1.702 177.248 175.510 0.059 0.000 1.018 106 N CA 2.615 55.709 53.050 0.074 0.000 0.858 106 N CB 0.247 38.775 38.487 0.069 0.000 0.989 106 N HN -0.275 8.179 8.380 0.125 0.000 0.426 107 T N 1.019 115.612 114.554 0.065 0.000 2.737 107 T HA -0.127 nan 4.350 nan 0.000 0.265 107 T C 1.207 175.944 174.700 0.062 0.000 1.038 107 T CA 2.793 64.926 62.100 0.055 0.000 1.144 107 T CB 0.061 68.960 68.868 0.051 0.000 0.866 107 T HN -0.061 8.223 8.240 0.074 0.000 0.434 108 K N -0.628 119.825 120.400 0.089 0.000 2.031 108 K HA -0.088 nan 4.320 nan 0.000 0.205 108 K C 0.245 176.902 176.600 0.094 0.000 1.049 108 K CA 2.365 58.721 56.287 0.115 0.000 0.939 108 K CB 1.081 33.698 32.500 0.194 0.000 0.717 108 K HN 0.037 8.345 8.250 0.098 0.000 0.438 109 c N -0.415 118.227 118.600 0.071 0.000 3.188 109 c HA 0.529 nan 4.570 nan 0.000 0.230 109 c C -1.418 172.667 174.090 -0.008 0.000 1.239 109 c CA -2.924 53.404 56.329 -0.002 0.000 1.494 109 c CB -1.042 41.415 42.510 -0.088 0.000 1.798 109 c HN -0.033 8.144 8.230 0.089 0.106 0.458 110 P HA -0.131 nan 4.420 nan 0.000 0.225 110 P C -0.159 177.130 177.300 -0.018 0.000 1.148 110 P CA 2.116 65.216 63.100 0.000 0.000 0.779 110 P CB -0.069 31.634 31.700 0.005 0.000 0.780 111 D N -2.201 118.176 120.400 -0.038 0.000 2.339 111 D HA 0.038 nan 4.640 nan 0.000 0.217 111 D C -0.844 175.411 176.300 -0.074 0.000 1.050 111 D CA -0.101 53.869 54.000 -0.050 0.000 0.856 111 D CB -0.416 40.352 40.800 -0.053 0.000 0.922 111 D HN 0.248 8.556 8.370 -0.044 0.036 0.518 112 A N -0.059 122.709 122.820 -0.087 0.000 2.371 112 A HA 0.267 nan 4.320 nan 0.000 0.257 112 A C -0.156 177.382 177.584 -0.075 0.000 1.089 112 A CA 0.021 51.986 52.037 -0.120 0.000 0.794 112 A CB 0.591 19.497 19.000 -0.156 0.000 1.029 112 A HN -0.548 7.392 8.150 -0.072 0.166 0.488 113 T N 4.138 118.633 114.554 -0.098 0.000 2.806 113 T HA 0.287 nan 4.350 nan 0.000 0.290 113 T C -0.768 173.924 174.700 -0.013 0.000 0.966 113 T CA 0.677 62.743 62.100 -0.057 0.000 1.060 113 T CB 0.514 69.327 68.868 -0.091 0.000 0.927 113 T HN 0.341 8.492 8.240 -0.149 0.000 0.485 114 L N 5.599 126.856 121.223 0.056 0.000 2.360 114 L HA 0.987 nan 4.340 nan 0.000 0.271 114 L C -1.325 175.656 176.870 0.186 0.000 1.057 114 L CA -0.897 54.028 54.840 0.141 0.000 0.803 114 L CB 1.467 43.645 42.059 0.199 0.000 1.207 114 L HN 0.383 8.644 8.230 0.051 0.000 0.445 115 I N -6.003 114.739 120.570 0.287 0.000 2.894 115 I HA 0.927 nan 4.170 nan 0.000 0.302 115 I C -2.352 174.053 176.117 0.480 0.000 1.188 115 I CA -1.694 59.834 61.300 0.380 0.000 1.014 115 I CB 3.797 42.028 38.000 0.385 0.000 1.242 115 I HN 0.511 8.906 8.210 0.307 0.000 0.430 116 A N 0.850 123.935 122.820 0.442 0.000 2.569 116 A HA 1.010 nan 4.320 nan 0.000 0.290 116 A C -2.172 175.625 177.584 0.356 0.000 1.136 116 A CA -1.761 50.431 52.037 0.258 0.000 0.710 116 A CB 3.642 22.792 19.000 0.250 0.000 1.303 116 A HN 0.458 8.865 8.150 0.428 0.000 0.413 117 G N -3.765 105.135 108.800 0.166 0.000 2.576 117 G HA2 0.634 nan 3.960 nan 0.000 0.290 117 G HA3 0.634 nan 3.960 nan 0.000 0.290 117 G C -2.712 172.188 174.900 -0.001 0.000 1.442 117 G CA 0.224 45.515 45.100 0.318 0.000 0.792 117 G HN -0.223 8.028 8.290 -0.066 0.000 0.491 118 G N -2.666 106.169 108.800 0.059 0.000 2.667 118 G HA2 0.595 nan 3.960 nan 0.000 0.294 118 G HA3 0.595 nan 3.960 nan 0.000 0.294 118 G C -3.570 171.467 174.900 0.229 0.000 1.467 118 G CA 0.350 45.341 45.100 -0.182 0.000 0.852 118 G HN -0.184 8.253 8.290 0.246 0.000 0.521 119 Y N 2.827 123.154 120.300 0.044 0.000 2.391 119 Y HA 0.688 nan 4.550 nan 0.000 0.341 119 Y C -1.187 174.793 175.900 0.134 0.000 0.965 119 Y CA -3.211 54.992 58.100 0.171 0.000 1.067 119 Y CB 2.825 41.388 38.460 0.172 0.000 1.199 119 Y HN -0.081 8.219 8.280 0.033 0.000 0.450 120 S N 6.548 122.132 115.700 -0.195 0.000 4.114 120 S HA -0.613 nan 4.470 nan 0.000 0.618 120 S C 0.962 175.556 174.600 -0.010 0.000 1.937 120 S CA 2.966 61.065 58.200 -0.168 0.000 4.228 120 S CB -0.459 62.415 63.200 -0.543 0.000 0.216 120 S HN 0.759 9.126 8.310 0.094 0.000 0.528 121 Q N 3.486 123.280 119.800 -0.010 0.000 2.181 121 Q HA -0.274 nan 4.340 nan 0.000 0.205 121 Q C 1.968 177.996 176.000 0.046 0.000 0.980 121 Q CA 2.803 58.640 55.803 0.057 0.000 0.862 121 Q CB -0.188 28.620 28.738 0.117 0.000 0.905 121 Q HN 0.622 8.864 8.270 -0.047 0.000 0.429 122 G N -2.665 106.163 108.800 0.047 0.000 2.432 122 G HA2 -0.294 nan 3.960 nan 0.000 0.219 122 G HA3 -0.294 nan 3.960 nan 0.000 0.219 122 G C 0.329 175.173 174.900 -0.093 0.000 1.135 122 G CA 1.585 46.649 45.100 -0.060 0.000 0.767 122 G HN 0.165 8.477 8.290 0.050 0.008 0.550 123 A N 1.921 124.744 122.820 0.006 0.000 1.898 123 A HA -0.150 nan 4.320 nan 0.000 0.216 123 A C 1.781 179.408 177.584 0.071 0.000 1.181 123 A CA 2.760 54.808 52.037 0.020 0.000 0.620 123 A CB -0.758 18.318 19.000 0.127 0.000 0.819 123 A HN -0.287 7.651 8.150 0.040 0.236 0.442 124 A N -0.879 122.029 122.820 0.147 0.000 1.902 124 A HA -0.236 nan 4.320 nan 0.000 0.217 124 A C 1.780 179.380 177.584 0.026 0.000 1.181 124 A CA 2.843 54.970 52.037 0.151 0.000 0.623 124 A CB -0.676 18.373 19.000 0.082 0.000 0.818 124 A HN -0.479 7.672 8.150 0.125 0.074 0.443 125 L N -0.912 120.266 121.223 -0.075 0.000 2.017 125 L HA -0.362 nan 4.340 nan 0.000 0.208 125 L C 1.595 178.387 176.870 -0.131 0.000 1.073 125 L CA 2.736 57.472 54.840 -0.173 0.000 0.745 125 L CB -0.733 41.078 42.059 -0.414 0.000 0.894 125 L HN 0.162 8.279 8.230 -0.076 0.067 0.432 126 A N -1.810 120.932 122.820 -0.130 0.000 1.908 126 A HA -0.413 nan 4.320 nan 0.000 0.218 126 A C 1.866 179.400 177.584 -0.084 0.000 1.181 126 A CA 3.232 55.214 52.037 -0.092 0.000 0.627 126 A CB -1.093 17.837 19.000 -0.116 0.000 0.818 126 A HN 0.205 8.266 8.150 -0.148 0.000 0.445 127 A N -2.313 120.462 122.820 -0.075 0.000 1.902 127 A HA -0.295 nan 4.320 nan 0.000 0.217 127 A C 1.898 179.471 177.584 -0.020 0.000 1.181 127 A CA 2.864 54.876 52.037 -0.043 0.000 0.623 127 A CB -0.666 18.395 19.000 0.101 0.000 0.818 127 A HN -0.078 8.035 8.150 -0.061 0.000 0.443 128 A N -1.918 120.898 122.820 -0.007 0.000 1.898 128 A HA -0.295 nan 4.320 nan 0.000 0.216 128 A C 2.225 179.795 177.584 -0.024 0.000 1.181 128 A CA 3.007 55.038 52.037 -0.011 0.000 0.620 128 A CB -0.722 18.270 19.000 -0.014 0.000 0.819 128 A HN 0.076 8.224 8.150 -0.003 0.000 0.442 129 S N -0.213 115.475 115.700 -0.020 0.000 2.359 129 S HA -0.357 nan 4.470 nan 0.000 0.224 129 S C 2.119 176.690 174.600 -0.050 0.000 1.035 129 S CA 4.536 62.747 58.200 0.018 0.000 1.018 129 S CB -0.141 63.135 63.200 0.126 0.000 0.876 129 S HN -0.111 8.182 8.310 -0.028 0.000 0.448 130 I N 1.255 121.748 120.570 -0.128 0.000 2.286 130 I HA -0.538 nan 4.170 nan 0.000 0.248 130 I C 1.222 177.239 176.117 -0.166 0.000 1.115 130 I CA 4.054 65.186 61.300 -0.280 0.000 1.392 130 I CB -0.179 37.567 38.000 -0.423 0.000 1.065 130 I HN -0.175 7.979 8.210 -0.093 0.000 0.418 131 E N 0.685 120.831 120.200 -0.090 0.000 2.058 131 E HA -0.426 nan 4.350 nan 0.000 0.194 131 E C 2.559 179.137 176.600 -0.037 0.000 0.997 131 E CA 3.655 60.031 56.400 -0.039 0.000 0.801 131 E CB -0.232 29.461 29.700 -0.012 0.000 0.746 131 E HN -0.178 8.133 8.360 -0.081 0.000 0.450 132 D N -1.555 118.822 120.400 -0.038 0.000 2.323 132 D HA -0.106 nan 4.640 nan 0.000 0.209 132 D C 0.896 177.174 176.300 -0.036 0.000 0.973 132 D CA 1.019 55.003 54.000 -0.027 0.000 0.874 132 D CB 0.185 40.977 40.800 -0.013 0.000 0.930 132 D HN -0.459 7.886 8.370 -0.040 0.000 0.521 133 L N 0.649 121.829 121.223 -0.072 0.000 2.485 133 L HA -0.111 nan 4.340 nan 0.000 0.275 133 L C 0.287 177.115 176.870 -0.070 0.000 1.207 133 L CA 0.068 54.851 54.840 -0.094 0.000 0.855 133 L CB 0.957 42.877 42.059 -0.232 0.000 1.114 133 L HN -0.606 7.409 8.230 -0.097 0.158 0.485 134 D N 3.815 124.187 120.400 -0.047 0.000 2.531 134 D HA -0.088 nan 4.640 nan 0.000 0.239 134 D C 0.425 176.700 176.300 -0.042 0.000 1.144 134 D CA 0.873 54.855 54.000 -0.030 0.000 0.869 134 D CB 0.883 41.673 40.800 -0.015 0.000 1.160 134 D HN 0.119 8.468 8.370 -0.036 0.000 0.484 135 S N 7.270 122.954 115.700 -0.027 0.000 2.400 135 S HA -0.313 nan 4.470 nan 0.000 0.232 135 S C 1.323 175.912 174.600 -0.018 0.000 1.025 135 S CA 3.285 61.472 58.200 -0.020 0.000 0.993 135 S CB 0.038 63.233 63.200 -0.009 0.000 0.808 135 S HN 0.256 8.554 8.310 -0.019 0.000 0.478 136 A N 1.092 123.902 122.820 -0.016 0.000 1.969 136 A HA -0.155 nan 4.320 nan 0.000 0.218 136 A C 1.382 178.957 177.584 -0.015 0.000 1.169 136 A CA 2.565 54.596 52.037 -0.011 0.000 0.635 136 A CB -0.565 18.431 19.000 -0.006 0.000 0.810 136 A HN -0.078 8.346 8.150 -0.015 -0.283 0.445 137 I N -3.061 117.492 120.570 -0.028 0.000 2.480 137 I HA -0.277 nan 4.170 nan 0.000 0.251 137 I C 2.181 178.249 176.117 -0.082 0.000 1.124 137 I CA 2.420 63.697 61.300 -0.037 0.000 1.444 137 I CB 0.061 38.042 38.000 -0.032 0.000 1.098 137 I HN -0.667 7.417 8.210 -0.031 0.107 0.428 138 R N 0.935 121.372 120.500 -0.105 0.000 2.105 138 R HA -0.390 nan 4.340 nan 0.000 0.239 138 R C 2.337 178.644 176.300 0.011 0.000 1.135 138 R CA 3.875 59.910 56.100 -0.109 0.000 0.967 138 R CB -0.309 29.948 30.300 -0.072 0.000 0.861 138 R HN 0.267 8.483 8.270 -0.090 0.000 0.442 139 D N -1.067 119.340 120.400 0.011 0.000 2.265 139 D HA -0.159 nan 4.640 nan 0.000 0.208 139 D C 1.953 178.269 176.300 0.026 0.000 0.977 139 D CA 3.044 57.057 54.000 0.022 0.000 0.871 139 D CB -0.644 40.157 40.800 0.002 0.000 0.925 139 D HN -0.192 8.166 8.370 -0.008 0.008 0.485 140 K N -1.268 119.141 120.400 0.016 0.000 2.459 140 K HA -0.041 nan 4.320 nan 0.000 0.193 140 K C -0.293 176.337 176.600 0.049 0.000 1.030 140 K CA 0.422 56.722 56.287 0.022 0.000 1.026 140 K CB 0.504 33.014 32.500 0.016 0.000 0.809 140 K HN -0.355 7.723 8.250 -0.002 0.171 0.504 141 I N 0.643 121.257 120.570 0.072 0.000 2.294 141 I HA -0.068 nan 4.170 nan 0.000 0.295 141 I C 0.182 176.417 176.117 0.197 0.000 1.098 141 I CA -0.341 61.035 61.300 0.128 0.000 1.277 141 I CB -0.783 37.248 38.000 0.052 0.000 1.434 141 I HN -0.372 7.702 8.210 0.062 0.173 0.498 142 A N 8.969 131.869 122.820 0.132 0.000 1.972 142 A HA -0.109 nan 4.320 nan 0.000 0.219 142 A C -0.888 176.760 177.584 0.107 0.000 1.169 142 A CA 2.251 54.336 52.037 0.079 0.000 0.635 142 A CB 0.389 19.403 19.000 0.022 0.000 0.810 142 A HN 0.604 8.822 8.150 0.113 0.000 0.446 143 G N -6.890 102.043 108.800 0.221 0.000 2.667 143 G HA2 0.217 nan 3.960 nan 0.000 0.294 143 G HA3 0.217 nan 3.960 nan 0.000 0.294 143 G C -2.761 172.397 174.900 0.430 0.000 1.467 143 G CA -0.173 45.119 45.100 0.321 0.000 0.852 143 G HN -0.851 7.563 8.290 0.239 0.020 0.521 144 T N 2.531 117.390 114.554 0.508 0.000 2.921 144 T HA 0.740 nan 4.350 nan 0.000 0.297 144 T C -1.490 173.354 174.700 0.240 0.000 1.013 144 T CA -0.271 62.023 62.100 0.323 0.000 0.990 144 T CB 2.651 71.579 68.868 0.101 0.000 1.023 144 T HN 0.410 9.027 8.240 0.627 0.000 0.447 145 V N 1.038 121.072 119.914 0.201 0.000 2.513 145 V HA 1.108 nan 4.120 nan 0.000 0.299 145 V C -2.024 173.974 176.094 -0.160 0.000 1.035 145 V CA -2.837 59.453 62.300 -0.016 0.000 0.889 145 V CB 1.258 33.120 31.823 0.066 0.000 0.988 145 V HN 0.458 8.834 8.190 0.311 0.000 0.440 146 L N 2.921 123.945 121.223 -0.332 0.000 2.381 146 L HA 0.804 nan 4.340 nan 0.000 0.274 146 L C -1.307 175.380 176.870 -0.304 0.000 0.988 146 L CA -1.212 53.456 54.840 -0.287 0.000 0.824 146 L CB 2.864 44.669 42.059 -0.424 0.000 1.263 146 L HN 0.639 8.656 8.230 -0.356 0.000 0.410 147 F N 0.523 120.511 119.950 0.062 0.000 2.458 147 F HA 0.532 nan 4.527 nan 0.000 0.336 147 F C 0.498 176.204 175.800 -0.156 0.000 1.114 147 F CA -1.587 56.297 58.000 -0.193 0.000 0.987 147 F CB 1.459 40.278 39.000 -0.301 0.000 1.130 147 F HN 0.698 9.160 8.300 0.270 0.000 0.458 148 G N 3.576 112.268 108.800 -0.180 0.000 2.371 148 G HA2 -0.545 nan 3.960 nan 0.000 0.299 148 G HA3 -0.545 nan 3.960 nan 0.000 0.299 148 G C -1.066 174.038 174.900 0.340 0.000 1.014 148 G CA 0.701 45.968 45.100 0.279 0.000 1.097 148 G HN 0.622 8.648 8.290 -0.440 0.000 0.512 149 Y N 1.341 121.707 120.300 0.110 0.000 2.697 149 Y HA -0.160 nan 4.550 nan 0.000 0.349 149 Y C 0.323 176.258 175.900 0.060 0.000 1.120 149 Y CA -2.163 55.976 58.100 0.064 0.000 1.468 149 Y CB 0.011 38.487 38.460 0.027 0.000 1.182 149 Y HN -0.716 7.764 8.280 0.333 0.000 0.525 150 T N 4.046 118.661 114.554 0.101 0.000 3.007 150 T HA -0.200 nan 4.350 nan 0.000 0.270 150 T C -0.004 174.550 174.700 -0.243 0.000 1.107 150 T CA 1.762 63.827 62.100 -0.059 0.000 1.118 150 T CB -0.416 68.442 68.868 -0.016 0.000 0.889 150 T HN 0.085 8.462 8.240 0.228 0.000 0.506 151 K N -1.944 118.099 120.400 -0.595 0.000 2.593 151 K HA 0.260 nan 4.320 nan 0.000 0.208 151 K C -0.270 175.753 176.600 -0.961 0.000 1.051 151 K CA -1.445 54.450 56.287 -0.653 0.000 1.111 151 K CB -0.945 31.289 32.500 -0.444 0.000 0.849 151 K HN -0.376 7.370 8.250 -0.769 0.043 0.479 152 N N 1.789 119.963 118.700 -0.877 0.000 2.043 152 N HA -0.327 nan 4.740 nan 0.000 0.193 152 N C 0.887 176.279 175.510 -0.197 0.000 1.037 152 N CA 4.158 56.941 53.050 -0.446 0.000 0.851 152 N CB 0.013 38.447 38.487 -0.089 0.000 1.027 152 N HN -0.357 7.562 8.380 -0.646 0.073 0.422 153 L N -1.022 120.110 121.223 -0.152 0.000 2.027 153 L HA -0.305 nan 4.340 nan 0.000 0.206 153 L C 2.335 179.154 176.870 -0.084 0.000 1.074 153 L CA 3.373 58.163 54.840 -0.083 0.000 0.745 153 L CB -0.418 41.604 42.059 -0.062 0.000 0.898 153 L HN 0.108 8.238 8.230 -0.167 0.000 0.433 154 Q N -1.802 117.927 119.800 -0.118 0.000 2.084 154 Q HA -0.355 nan 4.340 nan 0.000 0.202 154 Q C 1.464 177.422 176.000 -0.070 0.000 0.978 154 Q CA 3.424 59.173 55.803 -0.090 0.000 0.844 154 Q CB -0.383 28.293 28.738 -0.103 0.000 0.898 154 Q HN 0.261 8.436 8.270 -0.158 0.000 0.426 155 N N -3.203 115.441 118.700 -0.094 0.000 2.268 155 N HA 0.094 nan 4.740 nan 0.000 0.204 155 N C -0.982 174.541 175.510 0.021 0.000 1.124 155 N CA -0.905 52.135 53.050 -0.016 0.000 0.838 155 N CB 0.345 38.855 38.487 0.039 0.000 0.994 155 N HN -0.150 8.123 8.380 -0.178 0.000 0.489 156 R N -3.416 117.081 120.500 -0.006 0.000 3.405 156 R HA -0.449 nan 4.340 nan 0.000 0.258 156 R C 0.283 176.611 176.300 0.046 0.000 1.030 156 R CA 0.755 56.863 56.100 0.013 0.000 0.691 156 R CB -3.218 27.089 30.300 0.012 0.000 1.093 156 R HN -0.104 7.940 8.270 -0.036 0.204 0.448 157 G N -4.791 104.059 108.800 0.083 0.000 2.155 157 G HA2 -0.415 nan 3.960 nan 0.000 0.257 157 G HA3 -0.415 nan 3.960 nan 0.000 0.257 157 G C -0.517 174.490 174.900 0.177 0.000 0.983 157 G CA 0.316 45.507 45.100 0.151 0.000 0.676 157 G HN 0.629 8.829 8.290 0.045 0.117 0.528 158 R N -1.504 119.111 120.500 0.192 0.000 2.828 158 R HA 0.393 nan 4.340 nan 0.000 0.264 158 R C -1.693 174.729 176.300 0.202 0.000 1.022 158 R CA -2.752 53.439 56.100 0.152 0.000 1.021 158 R CB 2.360 32.719 30.300 0.097 0.000 1.163 158 R HN -0.366 7.837 8.270 0.177 0.172 0.494 159 I N 1.964 122.622 120.570 0.147 0.000 2.339 159 I HA 0.318 nan 4.170 nan 0.000 0.290 159 I C -2.128 174.065 176.117 0.128 0.000 0.994 159 I CA -3.421 57.950 61.300 0.119 0.000 1.191 159 I CB 1.601 39.638 38.000 0.062 0.000 1.343 159 I HN 0.474 8.774 8.210 0.150 0.000 0.458 160 P HA -0.141 nan 4.420 nan 0.000 0.264 160 P C -1.629 175.716 177.300 0.075 0.000 1.183 160 P CA 1.045 64.187 63.100 0.071 0.000 0.763 160 P CB 0.201 31.929 31.700 0.048 0.000 0.807 161 N N -3.464 115.279 118.700 0.071 0.000 2.800 161 N HA -0.448 nan 4.740 nan 0.000 0.250 161 N C -2.074 173.522 175.510 0.142 0.000 1.078 161 N CA 1.306 54.399 53.050 0.072 0.000 0.804 161 N CB -1.394 37.119 38.487 0.043 0.000 1.135 161 N HN 0.240 8.655 8.380 0.059 0.000 0.565 162 Y N 0.056 120.344 120.300 -0.020 0.000 2.442 162 Y HA 0.323 nan 4.550 nan 0.000 0.344 162 Y C -2.581 173.313 175.900 -0.009 0.000 0.976 162 Y CA -2.851 55.235 58.100 -0.023 0.000 1.040 162 Y CB 2.886 41.326 38.460 -0.032 0.000 1.228 162 Y HN -0.692 7.657 8.280 0.180 0.039 0.451 163 P HA -0.008 nan 4.420 nan 0.000 0.269 163 P C -0.418 176.746 177.300 -0.227 0.000 1.209 163 P CA -0.093 62.845 63.100 -0.269 0.000 0.776 163 P CB 1.041 32.571 31.700 -0.284 0.000 0.876 164 A N 3.488 126.249 122.820 -0.099 0.000 1.933 164 A HA -0.239 nan 4.320 nan 0.000 0.218 164 A C 1.934 179.496 177.584 -0.036 0.000 1.175 164 A CA 2.876 54.884 52.037 -0.048 0.000 0.628 164 A CB -0.734 18.250 19.000 -0.027 0.000 0.814 164 A HN 0.432 8.534 8.150 -0.079 0.000 0.444 165 D N -4.435 115.936 120.400 -0.048 0.000 2.310 165 D HA -0.238 nan 4.640 nan 0.000 0.212 165 D C 1.385 177.732 176.300 0.079 0.000 0.965 165 D CA 2.453 56.459 54.000 0.009 0.000 0.879 165 D CB -0.830 39.959 40.800 -0.018 0.000 0.921 165 D HN 0.482 8.791 8.370 -0.077 0.015 0.510 166 R N -2.583 117.905 120.500 -0.019 0.000 2.334 166 R HA 0.195 nan 4.340 nan 0.000 0.216 166 R C -0.881 175.637 176.300 0.363 0.000 0.905 166 R CA -0.344 55.805 56.100 0.083 0.000 1.064 166 R CB 0.654 30.788 30.300 -0.278 0.000 1.046 166 R HN -0.692 7.444 8.270 -0.164 0.035 0.508 167 T N 1.146 115.829 114.554 0.215 0.000 2.824 167 T HA 0.544 nan 4.350 nan 0.000 0.280 167 T C -1.275 173.290 174.700 -0.226 0.000 0.995 167 T CA -0.287 61.878 62.100 0.109 0.000 1.009 167 T CB 1.087 69.994 68.868 0.065 0.000 0.955 167 T HN -0.534 7.582 8.240 0.105 0.187 0.452 168 K N 7.141 127.251 120.400 -0.483 0.000 2.613 168 K HA 0.359 nan 4.320 nan 0.000 0.248 168 K C -2.275 173.933 176.600 -0.654 0.000 0.959 168 K CA -1.219 54.564 56.287 -0.839 0.000 0.855 168 K CB 2.608 34.156 32.500 -1.587 0.000 1.143 168 K HN 0.439 8.508 8.250 -0.301 0.000 0.437 169 V N 5.881 125.460 119.914 -0.559 0.000 2.427 169 V HA 0.593 nan 4.120 nan 0.000 0.286 169 V C -0.580 175.212 176.094 -0.503 0.000 1.034 169 V CA -0.620 61.445 62.300 -0.391 0.000 0.893 169 V CB 0.599 32.339 31.823 -0.139 0.000 0.982 169 V HN 0.217 8.084 8.190 -0.538 0.000 0.452 170 F N 7.046 126.897 119.950 -0.165 0.000 2.347 170 F HA 0.303 nan 4.527 nan 0.000 0.366 170 F C -1.650 174.240 175.800 0.150 0.000 1.107 170 F CA -1.486 56.520 58.000 0.011 0.000 1.058 170 F CB 1.698 40.721 39.000 0.039 0.000 1.236 170 F HN 1.044 9.192 8.300 -0.081 0.104 0.456 171 c N 5.608 124.427 118.600 0.365 0.000 2.383 171 c HA 0.329 nan 4.570 nan 0.000 0.330 171 c C -0.931 173.384 174.090 0.375 0.000 1.168 171 c CA -1.471 55.100 56.329 0.404 0.000 1.374 171 c CB 0.981 43.636 42.510 0.241 0.000 2.014 171 c HN 0.617 8.999 8.230 0.252 0.000 0.439 172 K N 6.965 127.628 120.400 0.438 0.000 2.202 172 K HA 0.162 nan 4.320 nan 0.000 0.264 172 K C 0.350 177.042 176.600 0.154 0.000 1.010 172 K CA -0.188 56.229 56.287 0.215 0.000 0.940 172 K CB 1.466 33.993 32.500 0.045 0.000 0.983 172 K HN 0.255 8.909 8.250 0.675 0.000 0.475 173 T N 1.615 116.229 114.554 0.100 0.000 2.902 173 T HA -0.114 nan 4.350 nan 0.000 0.301 173 T C 1.097 175.837 174.700 0.067 0.000 1.012 173 T CA 2.371 64.516 62.100 0.075 0.000 1.151 173 T CB -0.222 68.679 68.868 0.054 0.000 0.946 173 T HN 0.368 8.662 8.240 0.090 0.000 0.542 174 G N 7.236 116.076 108.800 0.067 0.000 2.213 174 G HA2 -0.327 nan 3.960 nan 0.000 0.236 174 G HA3 -0.327 nan 3.960 nan 0.000 0.236 174 G C -1.199 173.750 174.900 0.082 0.000 0.991 174 G CA -0.301 44.835 45.100 0.059 0.000 0.629 174 G HN 0.335 8.664 8.290 0.066 0.000 0.517 175 D N 2.231 122.706 120.400 0.124 0.000 2.374 175 D HA 0.164 nan 4.640 nan 0.000 0.240 175 D C 1.012 177.384 176.300 0.120 0.000 1.229 175 D CA -1.333 52.775 54.000 0.179 0.000 0.895 175 D CB -0.377 40.625 40.800 0.336 0.000 1.046 175 D HN -0.381 7.893 8.370 0.131 0.174 0.498 176 L N 5.273 126.532 121.223 0.060 0.000 2.265 176 L HA -0.316 nan 4.340 nan 0.000 0.215 176 L C 1.330 178.197 176.870 -0.005 0.000 1.117 176 L CA 2.297 57.148 54.840 0.019 0.000 0.782 176 L CB -0.391 41.667 42.059 -0.002 0.000 0.914 176 L HN -0.021 8.244 8.230 0.057 0.000 0.441 177 V N -5.237 114.661 119.914 -0.027 0.000 2.970 177 V HA -0.156 nan 4.120 nan 0.000 0.260 177 V C 1.549 177.641 176.094 -0.003 0.000 1.100 177 V CA 2.597 64.866 62.300 -0.052 0.000 1.122 177 V CB -1.173 30.569 31.823 -0.137 0.000 0.721 177 V HN -0.466 7.884 8.190 -0.029 -0.178 0.483 178 c N -1.202 117.434 118.600 0.059 0.000 2.626 178 c HA 0.043 nan 4.570 nan 0.000 0.266 178 c C 0.850 174.950 174.090 0.016 0.000 1.317 178 c CA 1.927 58.292 56.329 0.060 0.000 1.716 178 c CB -1.568 41.026 42.510 0.139 0.000 1.819 178 c HN -0.175 8.075 8.230 0.093 0.036 0.578 179 T N 0.482 115.040 114.554 0.007 0.000 3.252 179 T HA 0.229 nan 4.350 nan 0.000 0.286 179 T C 0.093 174.781 174.700 -0.020 0.000 1.013 179 T CA 0.096 62.195 62.100 -0.001 0.000 0.914 179 T CB -0.580 68.298 68.868 0.017 0.000 1.131 179 T HN -0.415 7.625 8.240 0.007 0.205 0.529 180 G N 0.974 109.750 108.800 -0.040 0.000 2.157 180 G HA2 -0.360 nan 3.960 nan 0.000 0.248 180 G HA3 -0.360 nan 3.960 nan 0.000 0.248 180 G C -1.003 173.872 174.900 -0.042 0.000 0.979 180 G CA 0.033 45.105 45.100 -0.047 0.000 0.650 180 G HN -0.306 7.891 8.290 -0.049 0.063 0.529 181 S N -0.439 115.237 115.700 -0.040 0.000 2.766 181 S HA 0.338 nan 4.470 nan 0.000 0.307 181 S C -0.086 174.480 174.600 -0.055 0.000 1.121 181 S CA -2.031 56.146 58.200 -0.039 0.000 0.980 181 S CB 1.250 64.433 63.200 -0.029 0.000 1.159 181 S HN -0.485 7.802 8.310 -0.038 0.000 0.546 182 L N 0.752 121.942 121.223 -0.055 0.000 2.959 182 L HA 0.236 nan 4.340 nan 0.000 0.259 182 L C -0.284 176.539 176.870 -0.079 0.000 1.185 182 L CA -0.615 54.183 54.840 -0.071 0.000 0.998 182 L CB 0.837 42.865 42.059 -0.051 0.000 1.337 182 L HN 0.270 8.475 8.230 -0.043 0.000 0.555 183 I N 1.194 121.725 120.570 -0.064 0.000 2.471 183 I HA -0.159 nan 4.170 nan 0.000 0.286 183 I C -0.614 175.456 176.117 -0.079 0.000 1.079 183 I CA 0.561 61.830 61.300 -0.052 0.000 1.398 183 I CB 0.351 38.335 38.000 -0.027 0.000 1.403 183 I HN -0.566 7.549 8.210 -0.054 0.063 0.530 184 V N 8.075 127.952 119.914 -0.061 0.000 2.385 184 V HA 0.082 nan 4.120 nan 0.000 0.269 184 V C -0.880 175.233 176.094 0.032 0.000 1.043 184 V CA 0.070 62.342 62.300 -0.047 0.000 0.906 184 V CB -0.074 31.757 31.823 0.013 0.000 0.995 184 V HN 0.309 8.476 8.190 -0.038 0.000 0.467 185 A N 7.692 130.551 122.820 0.065 0.000 2.346 185 A HA 0.417 nan 4.320 nan 0.000 0.313 185 A C -0.242 177.413 177.584 0.117 0.000 1.140 185 A CA -1.274 50.808 52.037 0.076 0.000 0.826 185 A CB 2.058 21.091 19.000 0.056 0.000 1.332 185 A HN 0.039 8.230 8.150 0.069 0.000 0.457 186 A N -0.794 122.072 122.820 0.078 0.000 1.927 186 A HA -0.192 nan 4.320 nan 0.000 0.220 186 A C -0.439 177.178 177.584 0.056 0.000 1.185 186 A CA 4.078 56.153 52.037 0.064 0.000 0.639 186 A CB -2.334 16.685 19.000 0.032 0.000 0.820 186 A HN 0.717 8.902 8.150 0.058 0.000 0.451 187 P HA -0.195 nan 4.420 nan 0.000 0.221 187 P C 1.310 178.608 177.300 -0.004 0.000 1.145 187 P CA 2.432 65.530 63.100 -0.004 0.000 0.795 187 P CB -0.328 31.391 31.700 0.031 0.000 0.775 188 H N -0.596 118.520 119.070 0.078 0.000 2.491 188 H HA -0.161 nan 4.556 nan 0.000 0.290 188 H C 0.652 176.176 175.328 0.327 0.000 1.050 188 H CA 3.084 59.301 56.048 0.282 0.000 1.309 188 H CB 0.090 30.003 29.762 0.253 0.000 1.392 188 H HN -0.006 8.294 8.280 0.267 0.140 0.554 189 L N -3.993 117.296 121.223 0.110 0.000 2.700 189 L HA 0.210 nan 4.340 nan 0.000 0.234 189 L C -0.170 176.641 176.870 -0.099 0.000 1.156 189 L CA -1.152 53.714 54.840 0.043 0.000 0.946 189 L CB -0.900 41.203 42.059 0.073 0.000 1.216 189 L HN -0.421 7.705 8.230 0.111 0.169 0.493 190 A N -1.532 121.132 122.820 -0.260 0.000 2.610 190 A HA 0.292 nan 4.320 nan 0.000 0.286 190 A C -0.034 177.312 177.584 -0.397 0.000 1.306 190 A CA 0.064 51.922 52.037 -0.298 0.000 0.942 190 A CB -0.165 18.683 19.000 -0.254 0.000 1.112 190 A HN -0.742 7.027 8.150 -0.360 0.165 0.527 191 Y N -2.791 117.408 120.300 -0.168 0.000 2.490 191 Y HA -0.074 nan 4.550 nan 0.000 0.281 191 Y C 1.434 177.122 175.900 -0.354 0.000 1.174 191 Y CA 0.085 58.043 58.100 -0.236 0.000 1.295 191 Y CB -0.489 37.786 38.460 -0.309 0.000 1.062 191 Y HN -0.063 8.019 8.280 -0.228 0.061 0.522 192 G N 0.804 109.482 108.800 -0.203 0.000 2.529 192 G HA2 -0.337 nan 3.960 nan 0.000 0.219 192 G HA3 -0.337 nan 3.960 nan 0.000 0.219 192 G C -1.304 173.494 174.900 -0.170 0.000 1.177 192 G CA 2.530 47.503 45.100 -0.211 0.000 0.773 192 G HN 0.591 8.710 8.290 -0.192 0.056 0.573 193 P HA -0.135 nan 4.420 nan 0.000 0.218 193 P C 0.743 177.993 177.300 -0.084 0.000 1.149 193 P CA 2.442 65.493 63.100 -0.083 0.000 0.817 193 P CB -0.193 31.476 31.700 -0.052 0.000 0.785 194 D N -1.846 118.493 120.400 -0.103 0.000 2.117 194 D HA -0.222 nan 4.640 nan 0.000 0.198 194 D C 1.733 177.915 176.300 -0.196 0.000 0.982 194 D CA 2.968 56.860 54.000 -0.180 0.000 0.828 194 D CB -0.569 40.072 40.800 -0.265 0.000 0.967 194 D HN -0.510 7.697 8.370 -0.089 0.110 0.464 195 A N -1.561 121.113 122.820 -0.243 0.000 2.015 195 A HA -0.171 nan 4.320 nan 0.000 0.219 195 A C 0.631 178.137 177.584 -0.131 0.000 1.163 195 A CA 2.660 54.550 52.037 -0.245 0.000 0.646 195 A CB -0.348 18.334 19.000 -0.529 0.000 0.806 195 A HN -0.244 7.726 8.150 -0.300 0.000 0.448 196 E N -5.917 114.210 120.200 -0.121 0.000 2.472 196 E HA 0.011 nan 4.350 nan 0.000 0.196 196 E C 0.139 176.710 176.600 -0.048 0.000 1.033 196 E CA 0.114 56.464 56.400 -0.084 0.000 0.886 196 E CB 0.579 30.228 29.700 -0.085 0.000 0.944 196 E HN -0.507 7.651 8.360 -0.137 0.119 0.492 197 G N -0.091 108.691 108.800 -0.030 0.000 2.477 197 G HA2 0.447 nan 3.960 nan 0.000 0.197 197 G HA3 0.447 nan 3.960 nan 0.000 0.197 197 G C -1.636 173.297 174.900 0.056 0.000 1.860 197 G CA 0.492 45.596 45.100 0.007 0.000 0.714 197 G HN -0.657 7.441 8.290 -0.048 0.163 0.782 198 P HA -0.173 nan 4.420 nan 0.000 0.216 198 P C 1.125 178.617 177.300 0.320 0.000 1.150 198 P CA 2.467 65.701 63.100 0.224 0.000 0.837 198 P CB -0.176 31.723 31.700 0.332 0.000 0.786 199 A N -1.504 121.443 122.820 0.211 0.000 1.845 199 A HA -0.133 nan 4.320 nan 0.000 0.215 199 A C -0.772 176.976 177.584 0.272 0.000 1.195 199 A CA 4.827 57.043 52.037 0.299 0.000 0.616 199 A CB -2.646 16.491 19.000 0.229 0.000 0.832 199 A HN 0.209 8.374 8.150 0.025 0.000 0.443 200 P HA -0.206 nan 4.420 nan 0.000 0.218 200 P C 1.946 179.293 177.300 0.077 0.000 1.149 200 P CA 2.663 65.796 63.100 0.056 0.000 0.817 200 P CB -0.501 31.179 31.700 -0.033 0.000 0.785 201 E N -0.642 119.619 120.200 0.102 0.000 2.085 201 E HA -0.375 nan 4.350 nan 0.000 0.194 201 E C 2.325 179.004 176.600 0.132 0.000 0.994 201 E CA 3.077 59.529 56.400 0.086 0.000 0.801 201 E CB -0.479 29.279 29.700 0.098 0.000 0.743 201 E HN -0.514 7.911 8.360 0.109 0.000 0.453 202 F N 1.162 121.162 119.950 0.084 0.000 2.102 202 F HA -0.348 nan 4.527 nan 0.000 0.298 202 F C 1.160 177.011 175.800 0.084 0.000 1.105 202 F CA 3.523 61.574 58.000 0.085 0.000 1.239 202 F CB 0.240 39.309 39.000 0.115 0.000 0.991 202 F HN -0.244 8.281 8.300 0.385 0.006 0.474 203 L N -1.107 120.185 121.223 0.116 0.000 2.046 203 L HA -0.497 nan 4.340 nan 0.000 0.208 203 L C 2.185 179.060 176.870 0.008 0.000 1.077 203 L CA 3.499 58.357 54.840 0.031 0.000 0.747 203 L CB -0.323 41.819 42.059 0.138 0.000 0.896 203 L HN -0.433 7.993 8.230 0.326 0.000 0.432 204 I N -1.588 119.006 120.570 0.040 0.000 2.226 204 I HA -0.631 nan 4.170 nan 0.000 0.245 204 I C 1.806 177.940 176.117 0.028 0.000 1.100 204 I CA 4.462 65.806 61.300 0.074 0.000 1.374 204 I CB -0.408 37.533 38.000 -0.099 0.000 1.057 204 I HN 0.321 8.551 8.210 0.033 0.000 0.413 205 E N 0.330 120.494 120.200 -0.062 0.000 2.051 205 E HA -0.423 nan 4.350 nan 0.000 0.192 205 E C 2.434 178.954 176.600 -0.134 0.000 0.991 205 E CA 3.600 59.945 56.400 -0.091 0.000 0.799 205 E CB -0.172 29.463 29.700 -0.108 0.000 0.748 205 E HN -0.244 8.076 8.360 -0.066 0.000 0.449 206 K N -1.506 118.737 120.400 -0.262 0.000 2.097 206 K HA -0.231 nan 4.320 nan 0.000 0.206 206 K C 2.655 179.197 176.600 -0.096 0.000 1.049 206 K CA 2.259 58.399 56.287 -0.245 0.000 0.933 206 K CB -0.483 31.776 32.500 -0.402 0.000 0.717 206 K HN -0.207 7.820 8.250 -0.373 0.000 0.442 207 V N 0.026 119.924 119.914 -0.027 0.000 2.295 207 V HA -0.417 nan 4.120 nan 0.000 0.246 207 V C 2.073 178.174 176.094 0.012 0.000 1.049 207 V CA 4.574 66.879 62.300 0.008 0.000 1.024 207 V CB -0.790 31.073 31.823 0.066 0.000 0.648 207 V HN 0.183 8.354 8.190 -0.014 0.011 0.447 208 R N -1.379 119.147 120.500 0.043 0.000 2.096 208 R HA -0.365 nan 4.340 nan 0.000 0.235 208 R C 2.234 178.530 176.300 -0.006 0.000 1.127 208 R CA 3.510 59.629 56.100 0.031 0.000 0.968 208 R CB -0.377 29.946 30.300 0.038 0.000 0.861 208 R HN -0.101 8.206 8.270 0.063 0.000 0.440 209 A N -0.367 122.436 122.820 -0.028 0.000 1.902 209 A HA -0.203 nan 4.320 nan 0.000 0.217 209 A C 1.968 179.533 177.584 -0.032 0.000 1.181 209 A CA 2.996 55.011 52.037 -0.036 0.000 0.623 209 A CB -0.404 18.562 19.000 -0.057 0.000 0.818 209 A HN -0.104 7.942 8.150 -0.040 0.080 0.443 210 V N -5.194 114.700 119.914 -0.035 0.000 2.488 210 V HA -0.165 nan 4.120 nan 0.000 0.246 210 V C 1.868 177.946 176.094 -0.027 0.000 1.046 210 V CA 1.985 64.267 62.300 -0.031 0.000 1.053 210 V CB -0.134 31.671 31.823 -0.030 0.000 0.679 210 V HN -0.416 7.750 8.190 -0.039 0.000 0.458 211 R N -0.877 119.607 120.500 -0.027 0.000 2.153 211 R HA 0.020 nan 4.340 nan 0.000 0.218 211 R C 0.839 177.129 176.300 -0.018 0.000 1.072 211 R CA 0.418 56.502 56.100 -0.027 0.000 0.990 211 R CB 0.640 30.920 30.300 -0.034 0.000 0.889 211 R HN 0.235 8.490 8.270 -0.025 0.000 0.452 212 G N -0.473 108.320 108.800 -0.013 0.000 2.627 212 G HA2 -0.278 nan 3.960 nan 0.000 0.214 212 G HA3 -0.278 nan 3.960 nan 0.000 0.214 212 G C -1.909 172.991 174.900 -0.001 0.000 1.331 212 G CA -0.217 44.877 45.100 -0.009 0.000 0.891 212 G HN -0.236 7.924 8.290 -0.013 0.122 0.539 213 S N 0.000 115.700 115.700 -0.001 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.203 58.200 0.005 0.000 1.107 213 S CB 0.000 63.204 63.200 0.006 0.000 0.593 213 S HN 0.000 8.308 8.310 -0.003 0.000 0.517