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 1yt1_1_A DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKMTEAQEX XQSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.899 174.900 -0.001 0.000 0.946 65 G CA 0.000 45.100 45.100 0.000 0.000 0.502 66 S N -2.822 112.876 115.700 -0.003 0.000 2.666 66 S HA 0.278 4.748 4.470 -0.000 0.000 0.239 66 S C 1.666 176.262 174.600 -0.008 0.000 1.031 66 S CA 1.428 59.624 58.200 -0.005 0.000 1.015 66 S CB -0.411 62.785 63.200 -0.006 0.000 0.981 66 S HN 1.789 nan 8.310 nan 0.000 0.547 67 H N 1.492 120.557 119.070 -0.007 0.000 2.456 67 H HA 0.217 4.773 4.556 -0.000 0.000 0.296 67 H C 1.890 177.209 175.328 -0.014 0.000 1.079 67 H CA 1.715 57.757 56.048 -0.011 0.000 1.322 67 H CB -0.447 29.310 29.762 -0.008 0.000 1.388 67 H HN 0.605 nan 8.280 nan 0.000 0.538 68 M N -0.289 119.307 119.600 -0.008 0.000 2.081 68 M HA 0.026 4.506 4.480 -0.000 0.000 0.261 68 M C 2.438 178.728 176.300 -0.017 0.000 1.075 68 M CA 2.024 57.319 55.300 -0.008 0.000 1.133 68 M CB -0.048 32.558 32.600 0.009 0.000 1.330 68 M HN 0.469 nan 8.290 nan 0.000 0.414 69 L N 0.501 121.717 121.223 -0.012 0.000 2.376 69 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 69 L C 2.404 179.259 176.870 -0.025 0.000 1.133 69 L CA 1.231 56.061 54.840 -0.017 0.000 0.816 69 L CB -0.357 41.697 42.059 -0.009 0.000 0.933 69 L HN 0.389 nan 8.230 nan 0.000 0.449 70 R N -0.066 120.419 120.500 -0.024 0.000 2.317 70 R HA 0.296 4.636 4.340 -0.000 0.000 0.208 70 R C 1.443 177.722 176.300 -0.035 0.000 0.914 70 R CA 0.956 57.040 56.100 -0.027 0.000 1.060 70 R CB -1.226 29.062 30.300 -0.020 0.000 1.015 70 R HN 0.612 nan 8.270 nan 0.000 0.498 71 E N -1.252 118.922 120.200 -0.044 0.000 2.601 71 E HA 0.415 4.765 4.350 -0.000 0.000 0.219 71 E C 1.147 177.696 176.600 -0.085 0.000 0.964 71 E CA 0.939 57.305 56.400 -0.057 0.000 1.050 71 E CB -0.358 29.311 29.700 -0.051 0.000 1.068 71 E HN 1.203 nan 8.360 nan 0.000 0.496 72 K N 0.333 120.682 120.400 -0.085 0.000 3.020 72 K HA -0.247 4.073 4.320 -0.000 0.000 0.266 72 K C 1.392 177.881 176.600 -0.185 0.000 1.067 72 K CA 1.896 58.112 56.287 -0.119 0.000 0.780 72 K CB -3.370 29.055 32.500 -0.124 0.000 1.220 72 K HN 1.386 nan 8.250 nan 0.000 0.483 73 S N -1.052 114.556 115.700 -0.153 0.000 2.653 73 S HA -0.022 4.448 4.470 -0.000 0.000 0.233 73 S C 1.212 175.668 174.600 -0.241 0.000 0.970 73 S CA 0.996 59.077 58.200 -0.198 0.000 0.947 73 S CB 0.009 63.154 63.200 -0.093 0.000 0.771 73 S HN 0.825 nan 8.310 nan 0.000 0.538 74 E N 0.296 120.383 120.200 -0.189 0.000 2.498 74 E HA 0.168 4.518 4.350 -0.000 0.000 0.203 74 E C -0.211 176.301 176.600 -0.146 0.000 1.013 74 E CA -0.118 56.263 56.400 -0.032 0.000 0.927 74 E CB 0.364 30.099 29.700 0.058 0.000 1.012 74 E HN 0.265 nan 8.360 nan 0.000 0.482 75 K N 0.958 121.088 120.400 -0.450 0.000 2.156 75 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 75 K C -0.677 175.393 176.600 -0.882 0.000 0.995 75 K CA -0.179 55.841 56.287 -0.445 0.000 0.890 75 K CB 0.947 33.264 32.500 -0.305 0.000 1.073 75 K HN -0.127 nan 8.250 nan 0.000 0.454 76 F N -0.204 119.369 119.950 -0.628 0.000 2.599 76 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 76 F C 0.035 175.282 175.800 -0.922 0.000 1.076 76 F CA -1.151 56.333 58.000 -0.860 0.000 0.937 76 F CB 1.717 39.875 39.000 -1.404 0.000 1.282 76 F HN 0.455 nan 8.300 nan 0.000 0.460 77 A N 1.358 123.964 122.820 -0.357 0.000 2.325 77 A HA 0.785 5.105 4.320 -0.000 0.000 0.333 77 A C -1.146 176.440 177.584 0.003 0.000 1.155 77 A CA -0.497 51.448 52.037 -0.153 0.000 0.814 77 A CB 0.432 19.418 19.000 -0.023 0.000 1.206 77 A HN 0.570 nan 8.150 nan 0.000 0.482 78 F N 0.526 120.616 119.950 0.234 0.000 2.406 78 F HA 0.273 4.800 4.527 -0.000 0.000 0.327 78 F C 1.263 177.190 175.800 0.212 0.000 1.153 78 F CA 0.557 58.774 58.000 0.362 0.000 1.218 78 F CB 0.883 40.062 39.000 0.299 0.000 1.215 78 F HN 0.704 nan 8.300 nan 0.000 0.570 79 Q N 1.927 121.979 119.800 0.420 0.000 2.352 79 Q HA 0.282 4.622 4.340 -0.000 0.000 0.260 79 Q C 0.871 176.991 176.000 0.199 0.000 0.976 79 Q CA 0.016 55.968 55.803 0.249 0.000 0.881 79 Q CB 1.518 30.383 28.738 0.213 0.000 1.235 79 Q HN 0.882 nan 8.270 nan 0.000 0.419 80 A N 3.823 126.723 122.820 0.133 0.000 1.903 80 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 80 A C 1.662 179.285 177.584 0.065 0.000 1.191 80 A CA 2.225 54.315 52.037 0.088 0.000 0.638 80 A CB -0.691 18.347 19.000 0.064 0.000 0.823 80 A HN 0.959 nan 8.150 nan 0.000 0.451 81 E N -0.489 119.756 120.200 0.076 0.000 2.118 81 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 81 E C 1.934 178.556 176.600 0.035 0.000 0.992 81 E CA 1.268 57.706 56.400 0.064 0.000 0.804 81 E CB -0.445 29.311 29.700 0.093 0.000 0.741 81 E HN 0.401 nan 8.360 nan 0.000 0.458 82 V N 1.561 121.502 119.914 0.044 0.000 2.427 82 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 82 V C 1.763 177.737 176.094 -0.200 0.000 1.051 82 V CA 1.593 63.845 62.300 -0.080 0.000 1.048 82 V CB -0.510 31.354 31.823 0.069 0.000 0.666 82 V HN 0.291 nan 8.190 nan 0.000 0.456 83 N N 0.655 119.295 118.700 -0.099 0.000 2.084 83 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 83 N C 2.019 177.453 175.510 -0.127 0.000 1.030 83 N CA 1.475 54.436 53.050 -0.148 0.000 0.849 83 N CB -0.328 38.131 38.487 -0.047 0.000 1.012 83 N HN 0.475 nan 8.380 nan 0.000 0.423 84 R N 0.406 120.865 120.500 -0.068 0.000 2.096 84 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 84 R C 2.295 178.560 176.300 -0.058 0.000 1.127 84 R CA 0.962 57.031 56.100 -0.053 0.000 0.968 84 R CB -0.228 30.057 30.300 -0.025 0.000 0.861 84 R HN 0.260 nan 8.270 nan 0.000 0.440 85 M N 0.162 119.726 119.600 -0.060 0.000 2.132 85 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 85 M C 2.055 178.321 176.300 -0.057 0.000 1.065 85 M CA 1.648 56.937 55.300 -0.018 0.000 1.122 85 M CB 0.082 32.686 32.600 0.007 0.000 1.365 85 M HN 0.164 nan 8.290 nan 0.000 0.411 86 M N -0.090 119.404 119.600 -0.177 0.000 2.108 86 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 86 M C 1.983 178.242 176.300 -0.068 0.000 1.066 86 M CA 1.821 57.038 55.300 -0.138 0.000 1.107 86 M CB -0.425 32.004 32.600 -0.285 0.000 1.356 86 M HN 0.216 nan 8.290 nan 0.000 0.406 87 K N 0.480 120.827 120.400 -0.087 0.000 2.002 87 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 87 K C 1.881 178.462 176.600 -0.031 0.000 1.048 87 K CA 1.234 57.485 56.287 -0.060 0.000 0.930 87 K CB -0.360 32.102 32.500 -0.064 0.000 0.714 87 K HN 0.282 nan 8.250 nan 0.000 0.438 88 L N 0.934 122.138 121.223 -0.033 0.000 2.012 88 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 88 L C 2.414 179.285 176.870 0.001 0.000 1.073 88 L CA 1.299 56.120 54.840 -0.033 0.000 0.748 88 L CB -0.495 41.524 42.059 -0.067 0.000 0.891 88 L HN 0.199 nan 8.230 nan 0.000 0.431 89 I N -0.257 120.339 120.570 0.043 0.000 2.142 89 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 89 I C 2.451 178.609 176.117 0.068 0.000 1.078 89 I CA 1.594 62.946 61.300 0.087 0.000 1.343 89 I CB -0.243 37.850 38.000 0.156 0.000 1.046 89 I HN 0.172 nan 8.210 nan 0.000 0.405 90 I N 0.896 121.499 120.570 0.055 0.000 2.208 90 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 90 I C 2.113 178.248 176.117 0.030 0.000 1.097 90 I CA 1.332 62.660 61.300 0.046 0.000 1.363 90 I CB -0.515 37.502 38.000 0.028 0.000 1.051 90 I HN 0.343 nan 8.210 nan 0.000 0.413 91 N N 0.179 118.888 118.700 0.014 0.000 2.300 91 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 91 N C 1.997 177.514 175.510 0.012 0.000 1.016 91 N CA 1.094 54.148 53.050 0.007 0.000 0.876 91 N CB -0.136 38.347 38.487 -0.007 0.000 0.979 91 N HN 0.227 nan 8.380 nan 0.000 0.432 92 S N 1.114 116.822 115.700 0.014 0.000 2.345 92 S HA 0.104 4.574 4.470 -0.000 0.000 0.219 92 S C 1.711 176.332 174.600 0.034 0.000 1.031 92 S CA 0.617 58.827 58.200 0.016 0.000 0.984 92 S CB -0.073 63.133 63.200 0.010 0.000 0.874 92 S HN 0.231 nan 8.310 nan 0.000 0.451 93 L N 1.204 122.457 121.223 0.050 0.000 2.653 93 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 93 L C 2.258 179.168 176.870 0.067 0.000 1.169 93 L CA 0.051 54.930 54.840 0.064 0.000 0.951 93 L CB -1.321 40.785 42.059 0.078 0.000 1.181 93 L HN 0.476 nan 8.230 nan 0.000 0.460 94 Y N 0.460 120.792 120.300 0.054 0.000 2.298 94 Y HA -0.275 4.275 4.550 -0.000 0.000 0.287 94 Y C 2.482 178.420 175.900 0.064 0.000 1.164 94 Y CA 2.001 60.133 58.100 0.054 0.000 1.229 94 Y CB -0.815 37.668 38.460 0.039 0.000 0.977 94 Y HN 0.437 nan 8.280 nan 0.000 0.538 95 K N -0.141 120.296 120.400 0.063 0.000 2.356 95 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 95 K C 0.756 177.408 176.600 0.087 0.000 1.037 95 K CA 0.868 57.195 56.287 0.067 0.000 1.014 95 K CB -1.333 31.199 32.500 0.053 0.000 0.815 95 K HN 1.257 nan 8.250 nan 0.000 0.507 96 N N 1.378 120.137 118.700 0.098 0.000 2.757 96 N HA 0.218 4.958 4.740 -0.000 0.000 0.296 96 N C 0.842 176.444 175.510 0.152 0.000 1.874 96 N CA -0.118 53.006 53.050 0.123 0.000 0.885 96 N CB -0.017 38.533 38.487 0.105 0.000 1.242 96 N HN 0.412 nan 8.380 nan 0.000 0.488 97 K N 0.389 120.898 120.400 0.183 0.000 2.147 97 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 97 K C 1.700 178.498 176.600 0.331 0.000 1.049 97 K CA 1.458 57.873 56.287 0.213 0.000 0.936 97 K CB 0.250 32.868 32.500 0.197 0.000 0.722 97 K HN 0.715 nan 8.250 nan 0.000 0.446 98 E N 1.843 122.270 120.200 0.377 0.000 2.331 98 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 98 E C 1.712 178.413 176.600 0.168 0.000 1.008 98 E CA 1.133 57.777 56.400 0.406 0.000 0.843 98 E CB -0.611 29.350 29.700 0.436 0.000 0.761 98 E HN 0.510 nan 8.360 nan 0.000 0.507 99 I N -0.448 120.184 120.570 0.103 0.000 2.756 99 I HA -0.093 4.077 4.170 -0.000 0.000 0.262 99 I C 2.395 178.381 176.117 -0.218 0.000 1.225 99 I CA 0.664 61.885 61.300 -0.132 0.000 1.472 99 I CB -1.238 36.730 38.000 -0.053 0.000 1.094 99 I HN 0.041 nan 8.210 nan 0.000 0.454 100 F N 0.935 120.816 119.950 -0.114 0.000 2.126 100 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 100 F C 1.971 177.687 175.800 -0.141 0.000 1.096 100 F CA 1.400 59.314 58.000 -0.144 0.000 1.255 100 F CB -1.174 37.714 39.000 -0.187 0.000 0.997 100 F HN 0.161 nan 8.300 nan 0.000 0.479 101 L N 1.109 121.423 121.223 -1.515 0.000 2.083 101 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 101 L C 2.780 179.385 176.870 -0.442 0.000 1.083 101 L CA 1.690 55.936 54.840 -0.991 0.000 0.752 101 L CB -0.964 40.618 42.059 -0.795 0.000 0.899 101 L HN 0.310 nan 8.230 nan 0.000 0.433 102 R N -0.733 119.368 120.500 -0.664 0.000 2.073 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 102 R C 2.032 178.133 176.300 -0.332 0.000 1.134 102 R CA 1.557 57.205 56.100 -0.754 0.000 0.952 102 R CB -0.110 29.390 30.300 -1.334 0.000 0.850 102 R HN 0.371 nan 8.270 nan 0.000 0.433 103 E N 0.794 120.836 120.200 -0.264 0.000 2.072 103 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 103 E C 2.130 178.686 176.600 -0.074 0.000 0.985 103 E CA 0.957 57.284 56.400 -0.123 0.000 0.801 103 E CB -0.220 29.441 29.700 -0.065 0.000 0.750 103 E HN 0.425 nan 8.360 nan 0.000 0.452 104 L N 0.388 121.566 121.223 -0.075 0.000 2.056 104 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 104 L C 2.558 179.414 176.870 -0.024 0.000 1.078 104 L CA 0.849 55.677 54.840 -0.020 0.000 0.749 104 L CB -0.375 41.689 42.059 0.010 0.000 0.901 104 L HN 0.090 nan 8.230 nan 0.000 0.433 105 I N -0.828 119.718 120.570 -0.040 0.000 2.286 105 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 105 I C 2.600 178.715 176.117 -0.002 0.000 1.115 105 I CA 1.051 62.347 61.300 -0.007 0.000 1.392 105 I CB -0.156 37.854 38.000 0.017 0.000 1.065 105 I HN 0.186 nan 8.210 nan 0.000 0.418 106 S N 0.809 116.496 115.700 -0.021 0.000 2.368 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 106 S C 1.745 176.336 174.600 -0.015 0.000 1.029 106 S CA 1.207 59.402 58.200 -0.007 0.000 0.988 106 S CB -0.314 62.871 63.200 -0.025 0.000 0.838 106 S HN 0.442 nan 8.310 nan 0.000 0.462 107 N N 1.952 120.632 118.700 -0.033 0.000 2.166 107 N HA 0.004 4.744 4.740 -0.000 0.000 0.186 107 N C 1.812 177.285 175.510 -0.061 0.000 1.019 107 N CA 1.235 54.253 53.050 -0.053 0.000 0.856 107 N CB -0.643 37.810 38.487 -0.055 0.000 0.993 107 N HN 0.406 nan 8.380 nan 0.000 0.426 108 A N 0.355 123.147 122.820 -0.048 0.000 1.877 108 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 108 A C 2.479 180.009 177.584 -0.089 0.000 1.186 108 A CA 2.071 54.067 52.037 -0.069 0.000 0.620 108 A CB -1.061 17.913 19.000 -0.043 0.000 0.822 108 A HN 0.330 nan 8.150 nan 0.000 0.443 109 S N -0.258 115.432 115.700 -0.016 0.000 2.359 109 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 109 S C 1.693 176.318 174.600 0.042 0.000 1.035 109 S CA 1.915 60.159 58.200 0.073 0.000 1.018 109 S CB -0.586 62.711 63.200 0.161 0.000 0.876 109 S HN 0.565 nan 8.310 nan 0.000 0.448 110 D N 1.348 121.751 120.400 0.005 0.000 2.117 110 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 110 D C 2.252 178.517 176.300 -0.059 0.000 0.987 110 D CA 1.330 55.324 54.000 -0.011 0.000 0.829 110 D CB -0.751 40.026 40.800 -0.038 0.000 0.961 110 D HN 0.494 nan 8.370 nan 0.000 0.460 111 A N 0.498 123.254 122.820 -0.105 0.000 1.940 111 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 111 A C 2.365 179.835 177.584 -0.189 0.000 1.176 111 A CA 1.035 52.989 52.037 -0.137 0.000 0.631 111 A CB -0.765 18.146 19.000 -0.147 0.000 0.814 111 A HN 0.223 nan 8.150 nan 0.000 0.446 112 L N -0.684 120.354 121.223 -0.307 0.000 2.056 112 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 112 L C 2.124 178.827 176.870 -0.277 0.000 1.078 112 L CA 1.281 55.782 54.840 -0.564 0.000 0.749 112 L CB -0.608 40.580 42.059 -1.451 0.000 0.901 112 L HN 0.284 nan 8.230 nan 0.000 0.433 113 D N 0.427 120.823 120.400 -0.007 0.000 2.123 113 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 113 D C 2.179 178.506 176.300 0.045 0.000 0.992 113 D CA 1.251 55.350 54.000 0.164 0.000 0.833 113 D CB -0.039 40.850 40.800 0.148 0.000 0.954 113 D HN 0.278 nan 8.370 nan 0.000 0.455 114 K N 0.023 120.412 120.400 -0.018 0.000 2.032 114 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 114 K C 2.113 178.686 176.600 -0.045 0.000 1.048 114 K CA 0.640 56.907 56.287 -0.033 0.000 0.927 114 K CB -0.118 32.351 32.500 -0.052 0.000 0.712 114 K HN 0.069 nan 8.250 nan 0.000 0.441 115 I N 1.194 121.717 120.570 -0.078 0.000 2.439 115 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 115 I C 2.243 178.334 176.117 -0.043 0.000 1.139 115 I CA 1.080 62.328 61.300 -0.085 0.000 1.438 115 I CB -0.134 37.788 38.000 -0.129 0.000 1.085 115 I HN 0.016 nan 8.210 nan 0.000 0.427 116 R N -0.029 120.467 120.500 -0.007 0.000 2.096 116 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 116 R C 2.237 178.556 176.300 0.031 0.000 1.127 116 R CA 1.516 57.644 56.100 0.047 0.000 0.968 116 R CB -0.262 30.131 30.300 0.155 0.000 0.861 116 R HN 0.370 nan 8.270 nan 0.000 0.440 117 L N 0.311 121.548 121.223 0.023 0.000 2.027 117 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 117 L C 2.388 179.257 176.870 -0.001 0.000 1.074 117 L CA 1.293 56.141 54.840 0.012 0.000 0.745 117 L CB -0.287 41.777 42.059 0.008 0.000 0.898 117 L HN 0.243 nan 8.230 nan 0.000 0.433 118 I N -0.358 120.204 120.570 -0.012 0.000 2.335 118 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 118 I C 2.650 178.757 176.117 -0.017 0.000 1.129 118 I CA 1.537 62.826 61.300 -0.019 0.000 1.402 118 I CB -0.312 37.667 38.000 -0.035 0.000 1.069 118 I HN 0.364 nan 8.210 nan 0.000 0.424 119 S N 0.859 116.549 115.700 -0.016 0.000 2.474 119 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 119 S C 1.880 176.478 174.600 -0.004 0.000 0.997 119 S CA 0.594 58.787 58.200 -0.012 0.000 0.949 119 S CB -0.600 62.594 63.200 -0.009 0.000 0.766 119 S HN 0.434 nan 8.310 nan 0.000 0.517 120 L N 1.621 122.844 121.223 -0.001 0.000 2.056 120 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 120 L C 2.906 179.775 176.870 -0.002 0.000 1.078 120 L CA 1.672 56.513 54.840 0.001 0.000 0.749 120 L CB -0.932 41.129 42.059 0.003 0.000 0.901 120 L HN 0.616 nan 8.230 nan 0.000 0.433 121 T N -5.715 108.837 114.554 -0.004 0.000 3.001 121 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 121 T C 0.369 175.066 174.700 -0.005 0.000 1.040 121 T CA -0.276 61.822 62.100 -0.004 0.000 0.985 121 T CB 0.216 69.082 68.868 -0.003 0.000 1.011 121 T HN -0.015 nan 8.240 nan 0.000 0.509 122 D N 1.152 121.547 120.400 -0.008 0.000 2.454 122 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 122 D C 1.084 177.377 176.300 -0.011 0.000 1.129 122 D CA -0.090 53.904 54.000 -0.010 0.000 0.877 122 D CB 1.561 42.353 40.800 -0.014 0.000 1.082 122 D HN 0.283 nan 8.370 nan 0.000 0.537 123 E N 3.166 123.361 120.200 -0.008 0.000 2.331 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 123 E C 0.868 177.461 176.600 -0.011 0.000 1.008 123 E CA 1.112 57.507 56.400 -0.008 0.000 0.843 123 E CB -0.452 29.245 29.700 -0.006 0.000 0.761 123 E HN 0.468 nan 8.360 nan 0.000 0.507 124 N N -0.899 117.793 118.700 -0.014 0.000 2.214 124 N HA 0.319 5.059 4.740 -0.000 0.000 0.214 124 N C 1.695 177.188 175.510 -0.029 0.000 1.132 124 N CA 0.679 53.719 53.050 -0.018 0.000 0.856 124 N CB 0.900 39.379 38.487 -0.014 0.000 1.020 124 N HN 0.419 nan 8.380 nan 0.000 0.509 125 A N 0.830 123.630 122.820 -0.033 0.000 1.940 125 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 125 A C 1.794 179.341 177.584 -0.062 0.000 1.176 125 A CA 1.032 53.037 52.037 -0.052 0.000 0.631 125 A CB -0.384 18.587 19.000 -0.048 0.000 0.814 125 A HN 0.263 nan 8.150 nan 0.000 0.446 126 L N -0.912 120.284 121.223 -0.046 0.000 2.653 126 L HA 0.190 4.530 4.340 -0.000 0.000 0.231 126 L C 2.425 179.271 176.870 -0.040 0.000 1.153 126 L CA 0.242 55.053 54.840 -0.047 0.000 0.933 126 L CB -0.288 41.751 42.059 -0.034 0.000 1.175 126 L HN 0.387 nan 8.230 nan 0.000 0.473 127 A N 0.947 123.745 122.820 -0.036 0.000 1.948 127 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 127 A C 2.295 179.861 177.584 -0.030 0.000 1.177 127 A CA 1.972 53.992 52.037 -0.028 0.000 0.636 127 A CB -0.832 18.155 19.000 -0.023 0.000 0.815 127 A HN 0.454 nan 8.150 nan 0.000 0.449 128 G N -1.964 106.813 108.800 -0.039 0.000 2.650 128 G HA2 0.115 4.075 3.960 -0.000 0.000 0.214 128 G HA3 0.115 4.075 3.960 -0.000 0.000 0.214 128 G C 0.419 175.295 174.900 -0.041 0.000 1.136 128 G CA 0.736 45.813 45.100 -0.038 0.000 0.789 128 G HN 0.498 nan 8.290 nan 0.000 0.536 129 N N -1.476 117.198 118.700 -0.045 0.000 3.429 129 N HA 0.174 4.914 4.740 -0.000 0.000 0.221 129 N C 0.577 176.060 175.510 -0.045 0.000 1.195 129 N CA 0.518 53.541 53.050 -0.046 0.000 0.938 129 N CB 0.403 38.855 38.487 -0.059 0.000 1.609 129 N HN 0.077 nan 8.380 nan 0.000 0.704 130 E N 1.839 122.019 120.200 -0.032 0.000 2.338 130 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 130 E C 0.615 177.203 176.600 -0.020 0.000 1.007 130 E CA 1.205 57.591 56.400 -0.023 0.000 0.849 130 E CB -0.325 29.367 29.700 -0.013 0.000 0.774 130 E HN 0.764 nan 8.360 nan 0.000 0.506 131 E N -1.013 119.169 120.200 -0.031 0.000 2.280 131 E HA 0.568 4.918 4.350 -0.000 0.000 0.264 131 E C -0.446 176.129 176.600 -0.041 0.000 1.064 131 E CA -0.792 55.595 56.400 -0.023 0.000 0.900 131 E CB 1.284 30.965 29.700 -0.033 0.000 1.123 131 E HN 0.201 nan 8.360 nan 0.000 0.418 132 L N 2.338 123.553 121.223 -0.013 0.000 2.457 132 L HA 0.344 4.684 4.340 -0.000 0.000 0.252 132 L C -0.565 176.288 176.870 -0.028 0.000 1.132 132 L CA -0.416 54.382 54.840 -0.070 0.000 0.938 132 L CB 1.072 43.139 42.059 0.014 0.000 1.246 132 L HN 0.797 nan 8.230 nan 0.000 0.476 133 T N -1.454 113.056 114.554 -0.074 0.000 2.838 133 T HA 0.765 5.115 4.350 -0.000 0.000 0.292 133 T C -0.664 173.995 174.700 -0.068 0.000 1.113 133 T CA -0.803 61.292 62.100 -0.008 0.000 1.008 133 T CB 2.540 71.457 68.868 0.081 0.000 1.259 133 T HN -0.082 nan 8.240 nan 0.000 0.520 134 V N 1.258 121.160 119.914 -0.020 0.000 2.483 134 V HA 0.573 4.693 4.120 -0.000 0.000 0.297 134 V C -0.613 175.484 176.094 0.006 0.000 1.027 134 V CA -0.791 61.495 62.300 -0.025 0.000 0.855 134 V CB 1.547 33.367 31.823 -0.006 0.000 0.995 134 V HN 0.876 nan 8.190 nan 0.000 0.424 135 K N 5.324 125.700 120.400 -0.039 0.000 2.376 135 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 135 K C -1.305 175.419 176.600 0.208 0.000 0.939 135 K CA -0.707 55.541 56.287 -0.065 0.000 0.809 135 K CB 2.224 34.323 32.500 -0.669 0.000 1.121 135 K HN 0.410 nan 8.250 nan 0.000 0.425 136 I N 3.186 124.000 120.570 0.406 0.000 2.377 136 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 136 I C -0.365 176.073 176.117 0.536 0.000 0.987 136 I CA -0.829 60.710 61.300 0.399 0.000 1.185 136 I CB 1.272 39.455 38.000 0.304 0.000 1.341 136 I HN 0.506 nan 8.210 nan 0.000 0.455 137 K N 4.669 125.330 120.400 0.435 0.000 2.427 137 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 137 K C -1.450 175.342 176.600 0.320 0.000 0.931 137 K CA -0.447 56.074 56.287 0.391 0.000 0.793 137 K CB 2.315 34.977 32.500 0.269 0.000 1.211 137 K HN 0.484 nan 8.250 nan 0.000 0.426 138 C N 1.579 121.056 119.300 0.295 0.000 2.329 138 C HA 0.348 4.808 4.460 -0.000 0.000 0.329 138 C C -0.301 174.782 174.990 0.154 0.000 1.275 138 C CA -0.622 58.526 59.018 0.216 0.000 1.726 138 C CB 0.241 28.121 27.740 0.233 0.000 2.291 138 C HN 0.736 nan 8.230 nan 0.000 0.514 139 D N 1.882 122.342 120.400 0.100 0.000 2.432 139 D HA 0.270 4.910 4.640 -0.000 0.000 0.265 139 D C 0.883 177.209 176.300 0.043 0.000 1.160 139 D CA -0.115 53.919 54.000 0.058 0.000 0.911 139 D CB 0.898 41.746 40.800 0.080 0.000 1.052 139 D HN 0.684 nan 8.370 nan 0.000 0.508 140 K N 1.944 122.376 120.400 0.053 0.000 2.009 140 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 140 K C 1.989 178.609 176.600 0.034 0.000 1.049 140 K CA 2.251 58.571 56.287 0.054 0.000 0.929 140 K CB -1.352 31.191 32.500 0.071 0.000 0.714 140 K HN 0.517 nan 8.250 nan 0.000 0.440 141 E N 1.357 121.570 120.200 0.022 0.000 2.049 141 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 141 E C 2.276 178.885 176.600 0.015 0.000 1.007 141 E CA 2.200 58.609 56.400 0.015 0.000 0.809 141 E CB -0.570 29.132 29.700 0.002 0.000 0.749 141 E HN 0.647 nan 8.360 nan 0.000 0.450 142 K N -0.646 119.763 120.400 0.016 0.000 2.432 142 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 142 K C 0.813 177.420 176.600 0.011 0.000 1.038 142 K CA 0.639 56.937 56.287 0.018 0.000 0.986 142 K CB 0.172 32.691 32.500 0.031 0.000 0.782 142 K HN 0.492 nan 8.250 nan 0.000 0.485 143 N N 0.090 118.798 118.700 0.013 0.000 2.758 143 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 143 N C -1.545 173.953 175.510 -0.021 0.000 1.076 143 N CA 0.563 53.619 53.050 0.009 0.000 0.696 143 N CB -1.307 37.187 38.487 0.012 0.000 0.979 143 N HN 0.126 nan 8.380 nan 0.000 0.550 144 L N -0.081 121.112 121.223 -0.049 0.000 2.362 144 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 144 L C -0.347 176.391 176.870 -0.219 0.000 1.002 144 L CA -1.212 53.526 54.840 -0.169 0.000 0.818 144 L CB 1.682 43.592 42.059 -0.249 0.000 1.298 144 L HN 0.080 nan 8.230 nan 0.000 0.420 145 L N 2.837 123.911 121.223 -0.249 0.000 2.333 145 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 145 L C -0.878 175.866 176.870 -0.210 0.000 1.004 145 L CA 0.018 54.791 54.840 -0.112 0.000 0.820 145 L CB 1.008 43.096 42.059 0.049 0.000 1.247 145 L HN 0.419 nan 8.230 nan 0.000 0.416 146 H N 4.629 123.774 119.070 0.125 0.000 2.489 146 H HA 0.598 5.154 4.556 -0.000 0.000 0.343 146 H C -1.106 174.303 175.328 0.135 0.000 1.086 146 H CA -0.622 55.494 56.048 0.113 0.000 1.198 146 H CB 2.251 32.072 29.762 0.098 0.000 1.490 146 H HN 0.380 nan 8.280 nan 0.000 0.504 147 V N 3.915 123.965 119.914 0.227 0.000 2.380 147 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 147 V C -0.016 176.145 176.094 0.112 0.000 1.015 147 V CA -0.508 61.888 62.300 0.160 0.000 0.834 147 V CB 1.602 33.496 31.823 0.119 0.000 1.009 147 V HN 0.776 nan 8.190 nan 0.000 0.428 148 T N 4.086 118.693 114.554 0.087 0.000 2.779 148 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 148 T C -0.586 174.097 174.700 -0.028 0.000 0.987 148 T CA -0.545 61.570 62.100 0.025 0.000 0.966 148 T CB 1.391 70.267 68.868 0.013 0.000 0.933 148 T HN 0.906 nan 8.240 nan 0.000 0.442 149 D N 0.221 120.588 120.400 -0.055 0.000 2.350 149 D HA 0.471 5.111 4.640 -0.000 0.000 0.238 149 D C 0.419 176.649 176.300 -0.117 0.000 0.989 149 D CA -0.834 53.106 54.000 -0.101 0.000 0.921 149 D CB 1.021 41.747 40.800 -0.122 0.000 1.297 149 D HN 0.387 nan 8.370 nan 0.000 0.490 150 T N -1.725 112.737 114.554 -0.152 0.000 3.258 150 T HA 0.503 4.853 4.350 -0.000 0.000 0.259 150 T C 0.892 175.485 174.700 -0.179 0.000 0.963 150 T CA -0.590 61.423 62.100 -0.144 0.000 0.919 150 T CB -0.319 68.471 68.868 -0.130 0.000 1.110 150 T HN 0.516 nan 8.240 nan 0.000 0.550 151 G N 0.571 109.257 108.800 -0.191 0.000 2.489 151 G HA2 0.309 4.269 3.960 -0.000 0.000 0.271 151 G HA3 0.309 4.269 3.960 -0.000 0.000 0.271 151 G C 1.133 175.929 174.900 -0.173 0.000 1.427 151 G CA -0.126 44.849 45.100 -0.208 0.000 1.057 151 G HN 0.223 nan 8.290 nan 0.000 0.532 152 V N 0.151 119.967 119.914 -0.163 0.000 2.568 152 V HA 0.236 4.356 4.120 -0.000 0.000 0.253 152 V C 1.623 177.607 176.094 -0.184 0.000 1.072 152 V CA 2.601 64.792 62.300 -0.181 0.000 1.084 152 V CB -1.248 30.502 31.823 -0.122 0.000 0.676 152 V HN 2.070 nan 8.190 nan 0.000 0.469 153 G N -0.359 108.379 108.800 -0.103 0.000 2.782 153 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 153 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 153 G C -0.597 174.342 174.900 0.066 0.000 1.372 153 G CA 0.142 45.217 45.100 -0.041 0.000 0.862 153 G HN 0.552 nan 8.290 nan 0.000 0.547 154 M N 0.767 120.406 119.600 0.065 0.000 2.378 154 M HA 0.459 4.939 4.480 -0.000 0.000 0.289 154 M C 0.641 176.921 176.300 -0.032 0.000 1.136 154 M CA -0.348 54.952 55.300 0.001 0.000 0.917 154 M CB 2.648 35.171 32.600 -0.127 0.000 1.669 154 M HN 1.129 nan 8.290 nan 0.000 0.461 155 T N -1.679 112.762 114.554 -0.188 0.000 2.816 155 T HA 0.331 4.681 4.350 -0.000 0.000 0.282 155 T C 1.013 175.568 174.700 -0.243 0.000 0.993 155 T CA -0.528 61.441 62.100 -0.219 0.000 0.994 155 T CB 1.378 70.047 68.868 -0.331 0.000 1.025 155 T HN 0.857 nan 8.240 nan 0.000 0.529 156 R N 0.391 120.665 120.500 -0.377 0.000 2.096 156 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 156 R C 2.054 178.199 176.300 -0.258 0.000 1.139 156 R CA 2.131 57.946 56.100 -0.474 0.000 0.952 156 R CB -0.504 29.316 30.300 -0.800 0.000 0.854 156 R HN 0.795 nan 8.270 nan 0.000 0.436 157 E N 0.485 120.555 120.200 -0.217 0.000 2.118 157 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 157 E C 1.851 178.349 176.600 -0.170 0.000 0.992 157 E CA 1.693 57.998 56.400 -0.158 0.000 0.804 157 E CB -0.039 29.584 29.700 -0.128 0.000 0.741 157 E HN 0.518 nan 8.360 nan 0.000 0.458 158 E N -0.015 120.066 120.200 -0.199 0.000 2.107 158 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 158 E C 2.033 178.487 176.600 -0.243 0.000 0.982 158 E CA 0.533 56.810 56.400 -0.205 0.000 0.809 158 E CB -0.061 29.512 29.700 -0.211 0.000 0.756 158 E HN 0.229 nan 8.360 nan 0.000 0.459 159 L N 0.384 121.463 121.223 -0.241 0.000 2.017 159 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 159 L C 2.471 179.163 176.870 -0.297 0.000 1.073 159 L CA 0.797 55.456 54.840 -0.302 0.000 0.745 159 L CB -0.458 41.516 42.059 -0.143 0.000 0.894 159 L HN 0.049 nan 8.230 nan 0.000 0.432 160 V N 0.177 119.971 119.914 -0.199 0.000 2.261 160 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 160 V C 2.575 178.576 176.094 -0.155 0.000 1.047 160 V CA 2.167 64.341 62.300 -0.209 0.000 1.015 160 V CB -0.496 31.118 31.823 -0.348 0.000 0.642 160 V HN 0.459 nan 8.190 nan 0.000 0.446 161 K N -0.089 120.230 120.400 -0.135 0.000 2.031 161 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 161 K C 1.930 178.469 176.600 -0.102 0.000 1.049 161 K CA 1.601 57.840 56.287 -0.080 0.000 0.939 161 K CB -0.150 32.307 32.500 -0.072 0.000 0.717 161 K HN 0.395 nan 8.250 nan 0.000 0.438 162 N N 0.744 119.334 118.700 -0.184 0.000 2.331 162 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 162 N C 1.576 176.936 175.510 -0.250 0.000 1.019 162 N CA 0.900 53.822 53.050 -0.213 0.000 0.881 162 N CB 0.092 38.413 38.487 -0.276 0.000 0.972 162 N HN 0.251 nan 8.380 nan 0.000 0.435 163 L N -1.500 119.506 121.223 -0.362 0.000 2.470 163 L HA 0.276 4.616 4.340 -0.000 0.000 0.219 163 L C 1.929 178.842 176.870 0.073 0.000 1.071 163 L CA 0.444 55.057 54.840 -0.378 0.000 0.850 163 L CB -0.038 41.356 42.059 -1.109 0.000 1.040 163 L HN 0.102 nan 8.230 nan 0.000 0.475 164 G N -0.272 108.477 108.800 -0.085 0.000 2.887 164 G HA2 0.050 4.010 3.960 -0.000 0.000 0.211 164 G HA3 0.050 4.010 3.960 -0.000 0.000 0.211 164 G C 0.659 175.763 174.900 0.340 0.000 1.152 164 G CA 0.788 45.959 45.100 0.118 0.000 0.769 164 G HN 0.350 nan 8.290 nan 0.000 0.541 165 T N -2.546 112.135 114.554 0.212 0.000 2.838 165 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 165 T C -1.025 173.765 174.700 0.150 0.000 1.113 165 T CA -0.815 61.396 62.100 0.185 0.000 1.008 165 T CB 2.630 71.575 68.868 0.127 0.000 1.259 165 T HN 0.106 nan 8.240 nan 0.000 0.520 171 T N 0.718 115.404 114.554 0.221 0.000 2.746 171 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 171 T C 2.724 177.442 174.700 0.030 0.000 1.039 171 T CA 1.985 64.164 62.100 0.132 0.000 1.142 171 T CB -0.051 68.970 68.868 0.255 0.000 0.866 171 T HN 0.272 nan 8.240 nan 0.000 0.444 172 S N 1.146 116.873 115.700 0.044 0.000 2.353 172 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 172 S C 2.702 177.288 174.600 -0.023 0.000 1.035 172 S CA 1.636 59.845 58.200 0.015 0.000 1.025 172 S CB -0.803 62.411 63.200 0.023 0.000 0.902 172 S HN 0.796 nan 8.310 nan 0.000 0.440 173 E N 1.147 121.336 120.200 -0.019 0.000 2.058 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 173 E C 1.705 178.257 176.600 -0.080 0.000 0.997 173 E CA 1.659 58.038 56.400 -0.035 0.000 0.801 173 E CB -1.217 28.480 29.700 -0.005 0.000 0.746 173 E HN 0.550 nan 8.360 nan 0.000 0.450 174 F N 1.428 121.180 119.950 -0.329 0.000 2.161 174 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 174 F C 2.777 178.411 175.800 -0.276 0.000 1.089 174 F CA 2.329 60.054 58.000 -0.457 0.000 1.282 174 F CB -0.552 37.784 39.000 -1.107 0.000 1.010 174 F HN 0.322 nan 8.300 nan 0.000 0.485 175 L N 0.304 121.398 121.223 -0.215 0.000 1.989 175 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 175 L C 2.339 179.072 176.870 -0.228 0.000 1.071 175 L CA 2.920 57.633 54.840 -0.212 0.000 0.749 175 L CB -2.563 39.451 42.059 -0.074 0.000 0.890 175 L HN 0.490 nan 8.230 nan 0.000 0.431 176 N N 0.090 118.696 118.700 -0.156 0.000 2.166 176 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 176 N C 2.362 177.775 175.510 -0.162 0.000 1.019 176 N CA 3.492 56.466 53.050 -0.126 0.000 0.856 176 N CB -0.840 37.600 38.487 -0.079 0.000 0.993 176 N HN 0.971 nan 8.380 nan 0.000 0.426 177 K N 0.262 120.536 120.400 -0.209 0.000 2.057 177 K HA 0.111 4.431 4.320 -0.000 0.000 0.207 177 K C 2.171 178.596 176.600 -0.290 0.000 1.049 177 K CA 1.756 57.914 56.287 -0.215 0.000 0.931 177 K CB -0.691 31.690 32.500 -0.198 0.000 0.714 177 K HN 0.480 nan 8.250 nan 0.000 0.440 178 M N 1.162 120.471 119.600 -0.486 0.000 2.132 178 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 178 M C 2.330 178.483 176.300 -0.246 0.000 1.065 178 M CA 1.998 57.023 55.300 -0.457 0.000 1.122 178 M CB -0.974 31.231 32.600 -0.658 0.000 1.365 178 M HN 0.491 nan 8.290 nan 0.000 0.411 179 T N 0.721 115.152 114.554 -0.206 0.000 2.701 179 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 179 T C 1.997 176.637 174.700 -0.101 0.000 1.040 179 T CA 2.106 64.129 62.100 -0.129 0.000 1.147 179 T CB -0.475 68.330 68.868 -0.106 0.000 0.865 179 T HN 0.633 nan 8.240 nan 0.000 0.426 180 E N 0.825 120.964 120.200 -0.102 0.000 2.409 180 E HA 0.267 4.617 4.350 -0.000 0.000 0.198 180 E C 1.963 178.522 176.600 -0.069 0.000 1.024 180 E CA 1.051 57.407 56.400 -0.074 0.000 0.861 180 E CB -0.834 28.826 29.700 -0.068 0.000 0.788 180 E HN 0.629 nan 8.360 nan 0.000 0.521 181 A N -0.742 122.024 122.820 -0.091 0.000 2.218 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.209 181 A C 1.604 179.155 177.584 -0.055 0.000 1.168 181 A CA 0.943 52.936 52.037 -0.073 0.000 0.804 181 A CB 0.196 19.137 19.000 -0.098 0.000 0.834 181 A HN 0.377 nan 8.150 nan 0.000 0.482 182 Q N -0.069 119.696 119.800 -0.058 0.000 2.943 182 Q HA 0.485 4.824 4.340 -0.000 0.000 0.327 182 Q C -0.380 175.599 176.000 -0.035 0.000 0.937 182 Q CA 0.377 56.155 55.803 -0.041 0.000 0.914 182 Q CB 0.277 28.988 28.738 -0.046 0.000 1.339 182 Q HN 0.523 nan 8.270 nan 0.000 0.417 187 S N -0.979 114.723 115.700 0.004 0.000 2.556 187 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 187 S C 0.186 174.794 174.600 0.013 0.000 1.135 187 S CA 0.770 58.978 58.200 0.014 0.000 0.858 187 S CB 1.836 65.052 63.200 0.026 0.000 1.114 187 S HN 1.528 nan 8.310 nan 0.000 0.468 188 T N -0.697 113.871 114.554 0.024 0.000 3.004 188 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 188 T C 1.772 176.519 174.700 0.078 0.000 0.986 188 T CA 0.764 62.884 62.100 0.035 0.000 0.902 188 T CB -0.012 68.865 68.868 0.015 0.000 1.118 188 T HN 0.441 nan 8.240 nan 0.000 0.522 189 S N 1.816 117.555 115.700 0.066 0.000 2.365 189 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 189 S C 2.378 177.024 174.600 0.075 0.000 1.039 189 S CA 2.454 60.695 58.200 0.068 0.000 1.033 189 S CB -0.766 62.467 63.200 0.055 0.000 0.887 189 S HN 0.861 nan 8.310 nan 0.000 0.447 190 E N 0.825 121.070 120.200 0.075 0.000 2.112 190 E HA 0.139 4.489 4.350 -0.000 0.000 0.190 190 E C 2.097 178.769 176.600 0.120 0.000 0.979 190 E CA 1.035 57.482 56.400 0.078 0.000 0.814 190 E CB -0.970 28.767 29.700 0.063 0.000 0.762 190 E HN 0.673 nan 8.360 nan 0.000 0.460 191 L N -0.131 121.185 121.223 0.154 0.000 2.042 191 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 191 L C 2.844 179.953 176.870 0.399 0.000 1.076 191 L CA 1.420 56.422 54.840 0.270 0.000 0.749 191 L CB -0.402 41.800 42.059 0.238 0.000 0.893 191 L HN 0.329 nan 8.230 nan 0.000 0.432 192 I N -0.479 120.294 120.570 0.337 0.000 2.179 192 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 192 I C 2.630 178.851 176.117 0.173 0.000 1.088 192 I CA 1.487 62.985 61.300 0.330 0.000 1.357 192 I CB -0.912 37.242 38.000 0.257 0.000 1.051 192 I HN 0.288 nan 8.210 nan 0.000 0.409 193 G N -0.030 108.841 108.800 0.118 0.000 2.418 193 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 193 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 193 G C 1.567 176.497 174.900 0.050 0.000 1.158 193 G CA 0.417 45.552 45.100 0.058 0.000 0.771 193 G HN 0.405 nan 8.290 nan 0.000 0.545 194 Q N -0.963 118.891 119.800 0.090 0.000 2.050 194 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 194 Q C 2.158 178.202 176.000 0.073 0.000 0.980 194 Q CA 1.149 57.004 55.803 0.087 0.000 0.840 194 Q CB -0.225 28.592 28.738 0.132 0.000 0.898 194 Q HN 0.497 nan 8.270 nan 0.000 0.424 195 F N 0.177 120.035 119.950 -0.155 0.000 2.802 195 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 195 F C 1.023 176.661 175.800 -0.270 0.000 1.168 195 F CA 0.892 58.678 58.000 -0.356 0.000 1.433 195 F CB 0.073 38.438 39.000 -1.060 0.000 1.115 195 F HN 0.174 nan 8.300 nan 0.000 0.582 196 G N 0.957 109.658 108.800 -0.166 0.000 2.272 196 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 196 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 196 G C 0.431 175.257 174.900 -0.123 0.000 1.067 196 G CA 0.463 45.460 45.100 -0.172 0.000 0.902 196 G HN 1.044 nan 8.290 nan 0.000 0.500 197 V N -2.951 116.971 119.914 0.014 0.000 3.070 197 V HA 0.661 4.781 4.120 -0.000 0.000 0.345 197 V C 1.902 178.144 176.094 0.248 0.000 1.403 197 V CA 1.091 63.512 62.300 0.202 0.000 1.155 197 V CB 0.180 32.212 31.823 0.347 0.000 1.140 197 V HN 0.829 nan 8.190 nan 0.000 0.505 198 G N 0.672 109.546 108.800 0.123 0.000 2.462 198 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 198 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 198 G C 1.129 176.064 174.900 0.059 0.000 1.121 198 G CA 1.200 46.357 45.100 0.095 0.000 0.758 198 G HN 0.610 nan 8.290 nan 0.000 0.559 199 F N 1.294 121.144 119.950 -0.167 0.000 2.087 199 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 199 F C 2.279 177.919 175.800 -0.266 0.000 1.100 199 F CA 1.380 59.191 58.000 -0.316 0.000 1.226 199 F CB -0.422 38.224 39.000 -0.590 0.000 0.983 199 F HN 0.229 nan 8.300 nan 0.000 0.479 200 Y N 0.702 120.984 120.300 -0.031 0.000 2.569 200 Y HA -0.144 4.406 4.550 -0.000 0.000 0.293 200 Y C 2.822 178.714 175.900 -0.014 0.000 1.144 200 Y CA 1.019 59.104 58.100 -0.025 0.000 1.321 200 Y CB -1.439 37.133 38.460 0.187 0.000 0.982 200 Y HN 0.266 nan 8.280 nan 0.000 0.558 201 S N -0.640 115.101 115.700 0.068 0.000 2.515 201 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 201 S C 2.176 176.755 174.600 -0.035 0.000 0.987 201 S CA 0.448 58.691 58.200 0.073 0.000 0.936 201 S CB -0.488 62.770 63.200 0.096 0.000 0.766 201 S HN 0.361 nan 8.310 nan 0.000 0.528 202 A N 1.114 123.791 122.820 -0.239 0.000 2.019 202 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 202 A C 1.611 178.908 177.584 -0.478 0.000 1.164 202 A CA 1.023 52.804 52.037 -0.427 0.000 0.644 202 A CB -1.021 17.579 19.000 -0.666 0.000 0.805 202 A HN 0.562 nan 8.150 nan 0.000 0.449 203 F N -0.168 119.668 119.950 -0.191 0.000 2.641 203 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 203 F C 1.782 177.507 175.800 -0.126 0.000 1.146 203 F CA 0.418 58.341 58.000 -0.129 0.000 1.464 203 F CB -0.415 38.550 39.000 -0.058 0.000 1.101 203 F HN 0.126 nan 8.300 nan 0.000 0.585 204 L N -0.543 120.673 121.223 -0.012 0.000 2.141 204 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 204 L C 2.038 178.839 176.870 -0.115 0.000 1.094 204 L CA 1.130 55.952 54.840 -0.030 0.000 0.763 204 L CB -0.348 41.704 42.059 -0.011 0.000 0.908 204 L HN 0.168 nan 8.230 nan 0.000 0.437 205 V N -5.206 114.520 119.914 -0.312 0.000 3.477 205 V HA 0.533 4.653 4.120 -0.000 0.000 0.297 205 V C 0.490 176.409 176.094 -0.292 0.000 1.433 205 V CA -0.046 62.037 62.300 -0.362 0.000 1.052 205 V CB 0.032 31.385 31.823 -0.782 0.000 0.895 205 V HN 0.104 nan 8.190 nan 0.000 0.438 206 A N -0.096 122.574 122.820 -0.251 0.000 2.365 206 A HA 0.715 5.035 4.320 -0.000 0.000 0.318 206 A C 0.222 177.812 177.584 0.010 0.000 1.091 206 A CA -0.193 51.745 52.037 -0.165 0.000 0.763 206 A CB 1.489 20.321 19.000 -0.280 0.000 1.248 206 A HN 0.119 nan 8.150 nan 0.000 0.442 207 D N 0.108 120.531 120.400 0.038 0.000 2.249 207 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 207 D C 0.096 176.503 176.300 0.178 0.000 0.962 207 D CA 1.357 55.423 54.000 0.110 0.000 0.860 207 D CB 0.401 41.239 40.800 0.063 0.000 0.955 207 D HN 0.434 nan 8.370 nan 0.000 0.505 208 K N 0.013 120.480 120.400 0.112 0.000 2.468 208 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 208 K C -1.568 175.056 176.600 0.040 0.000 0.932 208 K CA -0.541 55.831 56.287 0.142 0.000 0.794 208 K CB 2.685 35.244 32.500 0.098 0.000 1.241 208 K HN -0.352 nan 8.250 nan 0.000 0.428 209 V N 5.481 125.443 119.914 0.080 0.000 2.487 209 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 209 V C -0.522 175.759 176.094 0.312 0.000 1.028 209 V CA -0.719 61.598 62.300 0.028 0.000 0.860 209 V CB 1.389 33.057 31.823 -0.257 0.000 0.991 209 V HN 0.651 nan 8.190 nan 0.000 0.427 210 I N 4.673 125.401 120.570 0.264 0.000 2.509 210 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 210 I C -0.794 175.523 176.117 0.334 0.000 1.020 210 I CA -0.893 60.606 61.300 0.331 0.000 1.088 210 I CB 2.298 40.423 38.000 0.208 0.000 1.267 210 I HN 0.263 nan 8.210 nan 0.000 0.430 211 V N 4.334 124.486 119.914 0.397 0.000 2.409 211 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 211 V C -0.239 175.960 176.094 0.176 0.000 1.017 211 V CA -0.464 61.963 62.300 0.211 0.000 0.841 211 V CB 1.616 33.449 31.823 0.015 0.000 1.003 211 V HN 0.739 nan 8.190 nan 0.000 0.426 212 T N 3.557 118.183 114.554 0.121 0.000 2.749 212 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 212 T C -0.103 174.630 174.700 0.054 0.000 0.970 212 T CA -0.173 61.986 62.100 0.098 0.000 0.980 212 T CB 1.315 70.229 68.868 0.077 0.000 0.924 212 T HN 0.601 nan 8.240 nan 0.000 0.456 213 S N 2.108 117.844 115.700 0.061 0.000 2.541 213 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 213 S C -1.339 173.298 174.600 0.060 0.000 1.112 213 S CA -0.849 57.370 58.200 0.031 0.000 0.925 213 S CB 1.239 64.433 63.200 -0.010 0.000 1.067 213 S HN 0.563 nan 8.310 nan 0.000 0.479 214 K N 2.948 123.371 120.400 0.038 0.000 2.535 214 K HA 0.408 4.728 4.320 -0.000 0.000 0.253 214 K C -1.356 175.274 176.600 0.051 0.000 0.953 214 K CA -0.535 55.784 56.287 0.054 0.000 0.863 214 K CB 0.633 33.146 32.500 0.020 0.000 1.111 214 K HN 0.752 nan 8.250 nan 0.000 0.431 215 H N 3.526 122.588 119.070 -0.013 0.000 2.499 215 H HA 0.343 4.899 4.556 -0.000 0.000 0.340 215 H C 0.111 175.427 175.328 -0.020 0.000 1.148 215 H CA -0.316 55.714 56.048 -0.031 0.000 1.215 215 H CB 1.584 31.319 29.762 -0.045 0.000 1.529 215 H HN 0.653 nan 8.280 nan 0.000 0.510 216 N N 2.313 120.886 118.700 -0.211 0.000 2.205 216 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 216 N C 0.580 176.180 175.510 0.149 0.000 1.015 216 N CA 0.901 53.928 53.050 -0.039 0.000 0.862 216 N CB 0.068 38.474 38.487 -0.135 0.000 0.986 216 N HN 0.559 nan 8.380 nan 0.000 0.429 217 N N 0.697 119.659 118.700 0.437 0.000 2.370 217 N HA 0.010 4.750 4.740 -0.000 0.000 0.198 217 N C -0.513 175.059 175.510 0.104 0.000 1.156 217 N CA 0.375 53.548 53.050 0.205 0.000 0.839 217 N CB 0.415 38.970 38.487 0.113 0.000 0.989 217 N HN 0.263 nan 8.380 nan 0.000 0.468 218 D N -1.272 119.208 120.400 0.133 0.000 2.665 218 D HA 0.163 4.803 4.640 -0.000 0.000 0.287 218 D C -0.619 175.758 176.300 0.128 0.000 1.266 218 D CA -0.337 53.720 54.000 0.095 0.000 0.830 218 D CB 1.160 41.981 40.800 0.036 0.000 1.356 218 D HN 0.028 nan 8.370 nan 0.000 0.437 219 T N -1.527 113.129 114.554 0.170 0.000 2.874 219 T HA 0.396 4.746 4.350 -0.000 0.000 0.281 219 T C 0.413 175.233 174.700 0.201 0.000 0.994 219 T CA -0.653 61.529 62.100 0.135 0.000 1.015 219 T CB 0.855 69.772 68.868 0.080 0.000 1.028 219 T HN 0.345 nan 8.240 nan 0.000 0.523 220 Q N 0.712 120.558 119.800 0.077 0.000 2.337 220 Q HA 0.187 4.527 4.340 -0.000 0.000 0.270 220 Q C -1.051 174.948 176.000 -0.003 0.000 1.002 220 Q CA 0.213 56.060 55.803 0.073 0.000 0.888 220 Q CB 0.186 28.933 28.738 0.015 0.000 1.222 220 Q HN 0.787 nan 8.270 nan 0.000 0.400 221 H N 1.922 121.017 119.070 0.042 0.000 2.894 221 H HA 0.578 5.134 4.556 -0.000 0.000 0.368 221 H C -0.986 174.393 175.328 0.085 0.000 1.181 221 H CA -0.581 55.505 56.048 0.063 0.000 1.146 221 H CB 1.431 31.232 29.762 0.064 0.000 1.839 221 H HN 0.535 nan 8.280 nan 0.000 0.557 222 I N 1.071 121.781 120.570 0.232 0.000 2.466 222 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 222 I C -1.236 175.065 176.117 0.306 0.000 1.026 222 I CA -0.590 60.843 61.300 0.222 0.000 1.078 222 I CB 1.805 39.895 38.000 0.150 0.000 1.249 222 I HN 0.446 nan 8.210 nan 0.000 0.429 223 W N 7.352 128.713 121.300 0.101 0.000 2.529 223 W HA 0.557 5.217 4.660 -0.000 0.000 0.321 223 W C -0.755 175.854 176.519 0.150 0.000 1.047 223 W CA -0.163 57.249 57.345 0.112 0.000 1.216 223 W CB 1.342 30.806 29.460 0.008 0.000 1.357 223 W HN 0.513 nan 8.180 nan 0.000 0.489 224 E N 3.685 123.820 120.200 -0.108 0.000 2.340 224 E HA 0.756 5.106 4.350 -0.000 0.000 0.273 224 E C -1.407 174.934 176.600 -0.433 0.000 0.891 224 E CA -1.057 55.284 56.400 -0.098 0.000 0.757 224 E CB 2.167 31.884 29.700 0.029 0.000 1.231 224 E HN 0.212 nan 8.360 nan 0.000 0.439 225 S N 0.717 116.326 115.700 -0.152 0.000 2.542 225 S HA 0.315 4.785 4.470 -0.000 0.000 0.276 225 S C -1.447 173.358 174.600 0.342 0.000 1.148 225 S CA -0.372 57.851 58.200 0.037 0.000 0.886 225 S CB 0.916 64.118 63.200 0.003 0.000 1.109 225 S HN 0.691 nan 8.310 nan 0.000 0.458 226 D N 1.898 122.458 120.400 0.268 0.000 2.402 226 D HA 0.183 4.823 4.640 -0.000 0.000 0.216 226 D C 0.966 177.308 176.300 0.071 0.000 1.128 226 D CA 0.779 54.928 54.000 0.248 0.000 0.833 226 D CB -0.003 40.874 40.800 0.128 0.000 0.971 226 D HN 1.147 nan 8.370 nan 0.000 0.503 227 S N -0.479 115.230 115.700 0.016 0.000 2.427 227 S HA -0.258 4.212 4.470 -0.000 0.000 0.253 227 S C 0.723 175.285 174.600 -0.063 0.000 1.246 227 S CA 0.782 58.753 58.200 -0.382 0.000 1.421 227 S CB -2.401 60.192 63.200 -1.011 0.000 1.769 227 S HN 0.358 nan 8.310 nan 0.000 0.620 228 N N 2.958 121.708 118.700 0.084 0.000 2.336 228 N HA 0.257 4.997 4.740 -0.000 0.000 0.189 228 N C 0.355 175.989 175.510 0.207 0.000 1.113 228 N CA 1.108 54.222 53.050 0.106 0.000 0.858 228 N CB 0.254 38.766 38.487 0.042 0.000 0.970 228 N HN 1.038 nan 8.380 nan 0.000 0.471 229 E N -0.769 119.635 120.200 0.341 0.000 2.360 229 E HA 0.246 4.596 4.350 -0.000 0.000 0.273 229 E C -1.510 175.164 176.600 0.123 0.000 1.225 229 E CA -0.992 55.506 56.400 0.164 0.000 0.923 229 E CB 0.488 30.184 29.700 -0.007 0.000 1.337 229 E HN -0.067 nan 8.360 nan 0.000 0.405 230 F N -0.533 119.264 119.950 -0.255 0.000 2.662 230 F HA 0.874 5.401 4.527 -0.000 0.000 0.312 230 F C -1.185 174.475 175.800 -0.233 0.000 1.113 230 F CA -0.225 57.505 58.000 -0.450 0.000 0.951 230 F CB 1.943 40.378 39.000 -0.941 0.000 1.344 230 F HN 0.813 nan 8.300 nan 0.000 0.462 231 S N 0.884 116.567 115.700 -0.028 0.000 2.569 231 S HA 0.898 5.368 4.470 -0.000 0.000 0.280 231 S C -1.949 172.766 174.600 0.192 0.000 1.111 231 S CA -0.722 57.553 58.200 0.124 0.000 0.887 231 S CB 1.752 64.971 63.200 0.031 0.000 1.095 231 S HN 0.949 nan 8.310 nan 0.000 0.476 232 V N 2.827 122.943 119.914 0.337 0.000 2.577 232 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 232 V C -0.385 175.887 176.094 0.296 0.000 1.042 232 V CA -0.640 61.851 62.300 0.318 0.000 0.872 232 V CB 1.140 33.146 31.823 0.306 0.000 0.998 232 V HN 1.020 nan 8.190 nan 0.000 0.423 233 I N 1.485 122.205 120.570 0.250 0.000 2.828 233 I HA 0.990 5.160 4.170 -0.000 0.000 0.302 233 I C 0.184 176.364 176.117 0.104 0.000 1.101 233 I CA -1.081 60.327 61.300 0.179 0.000 1.031 233 I CB 2.215 40.272 38.000 0.095 0.000 1.231 233 I HN 0.606 nan 8.210 nan 0.000 0.427 234 A N 2.547 125.333 122.820 -0.056 0.000 2.462 234 A HA 0.127 4.447 4.320 -0.000 0.000 0.243 234 A C -0.119 177.340 177.584 -0.208 0.000 1.076 234 A CA -0.011 51.768 52.037 -0.431 0.000 0.773 234 A CB 0.047 18.870 19.000 -0.295 0.000 1.010 234 A HN 0.806 nan 8.150 nan 0.000 0.493 235 D N 3.227 123.494 120.400 -0.221 0.000 2.338 235 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 235 D C -1.167 175.090 176.300 -0.071 0.000 1.237 235 D CA -1.555 52.393 54.000 -0.086 0.000 0.883 235 D CB 1.038 41.807 40.800 -0.052 0.000 1.087 235 D HN 0.298 nan 8.370 nan 0.000 0.485 236 P HA -0.075 nan 4.420 nan 0.000 0.228 236 P C 0.773 178.057 177.300 -0.027 0.000 1.151 236 P CA 0.478 63.559 63.100 -0.032 0.000 0.770 236 P CB 0.383 32.072 31.700 -0.018 0.000 0.786 237 R N -0.505 119.980 120.500 -0.025 0.000 2.299 237 R HA 0.263 4.603 4.340 -0.000 0.000 0.197 237 R C 1.364 177.649 176.300 -0.025 0.000 0.971 237 R CA 0.507 56.594 56.100 -0.022 0.000 1.030 237 R CB -0.292 29.996 30.300 -0.019 0.000 0.932 237 R HN 0.212 nan 8.270 nan 0.000 0.477 238 G N 1.737 110.518 108.800 -0.031 0.000 2.642 238 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.231 238 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.231 238 G C -0.711 174.175 174.900 -0.023 0.000 1.338 238 G CA -0.232 44.850 45.100 -0.029 0.000 0.883 238 G HN 0.402 nan 8.290 nan 0.000 0.570 239 N N 0.833 119.523 118.700 -0.016 0.000 2.508 239 N HA 0.368 5.108 4.740 -0.000 0.000 0.253 239 N C 1.555 177.055 175.510 -0.016 0.000 1.145 239 N CA 1.008 54.052 53.050 -0.011 0.000 0.973 239 N CB 0.374 38.858 38.487 -0.005 0.000 1.305 239 N HN 1.000 nan 8.380 nan 0.000 0.506 240 T N -0.012 114.531 114.554 -0.019 0.000 3.014 240 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 240 T C 1.594 176.277 174.700 -0.028 0.000 1.060 240 T CA 0.115 62.201 62.100 -0.025 0.000 1.040 240 T CB -0.117 68.733 68.868 -0.031 0.000 0.971 240 T HN 0.331 nan 8.240 nan 0.000 0.497 241 L N 0.578 121.787 121.223 -0.025 0.000 2.270 241 L HA 0.328 4.668 4.340 -0.000 0.000 0.210 241 L C 2.543 179.391 176.870 -0.035 0.000 1.104 241 L CA 0.931 55.752 54.840 -0.031 0.000 0.804 241 L CB -0.700 41.344 42.059 -0.026 0.000 0.937 241 L HN 0.612 nan 8.230 nan 0.000 0.450 242 G N 0.350 109.132 108.800 -0.029 0.000 2.900 242 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.223 242 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.223 242 G C 0.540 175.415 174.900 -0.040 0.000 1.293 242 G CA 0.348 45.428 45.100 -0.033 0.000 0.792 242 G HN 0.345 nan 8.290 nan 0.000 0.527 243 R N -0.371 120.098 120.500 -0.052 0.000 2.907 243 R HA 0.534 4.874 4.340 -0.000 0.000 0.246 243 R C -0.041 176.212 176.300 -0.079 0.000 1.082 243 R CA 0.655 56.712 56.100 -0.072 0.000 1.003 243 R CB 0.467 30.708 30.300 -0.098 0.000 1.261 243 R HN 2.261 nan 8.270 nan 0.000 0.474 244 G N 0.920 109.672 108.800 -0.080 0.000 2.293 244 G HA2 0.073 4.033 3.960 -0.000 0.000 0.282 244 G HA3 0.073 4.033 3.960 -0.000 0.000 0.282 244 G C -1.546 173.318 174.900 -0.060 0.000 1.299 244 G CA -0.340 44.709 45.100 -0.084 0.000 1.018 244 G HN 0.594 nan 8.290 nan 0.000 0.478 245 T N 0.160 114.678 114.554 -0.060 0.000 2.956 245 T HA 0.693 5.043 4.350 -0.000 0.000 0.312 245 T C -0.840 173.851 174.700 -0.016 0.000 1.151 245 T CA -0.241 61.834 62.100 -0.042 0.000 1.024 245 T CB 2.018 70.843 68.868 -0.072 0.000 1.140 245 T HN 0.740 nan 8.240 nan 0.000 0.473 246 T N 3.445 118.009 114.554 0.017 0.000 2.786 246 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 246 T C -0.309 174.449 174.700 0.097 0.000 0.992 246 T CA -0.632 61.503 62.100 0.058 0.000 0.954 246 T CB 0.427 69.331 68.868 0.059 0.000 0.934 246 T HN 0.359 nan 8.240 nan 0.000 0.440 247 I N 3.973 124.613 120.570 0.115 0.000 2.312 247 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 247 I C 0.486 176.695 176.117 0.154 0.000 1.008 247 I CA -0.387 60.992 61.300 0.131 0.000 1.226 247 I CB 0.901 38.970 38.000 0.115 0.000 1.371 247 I HN 0.532 nan 8.210 nan 0.000 0.468 248 T N 7.789 122.435 114.554 0.154 0.000 2.770 248 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 248 T C 0.073 174.771 174.700 -0.003 0.000 0.988 248 T CA -0.448 61.710 62.100 0.096 0.000 0.957 248 T CB 1.260 70.240 68.868 0.186 0.000 0.930 248 T HN 0.261 nan 8.240 nan 0.000 0.443 249 L N 3.383 124.550 121.223 -0.092 0.000 2.305 249 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 249 L C -0.217 176.583 176.870 -0.117 0.000 1.013 249 L CA -1.174 53.591 54.840 -0.124 0.000 0.819 249 L CB 1.600 43.556 42.059 -0.173 0.000 1.227 249 L HN 0.345 nan 8.230 nan 0.000 0.417 250 V N 5.245 125.112 119.914 -0.078 0.000 2.338 250 V HA 0.169 4.289 4.120 -0.000 0.000 0.255 250 V C 0.622 176.682 176.094 -0.056 0.000 1.082 250 V CA -0.355 61.917 62.300 -0.047 0.000 0.951 250 V CB 0.464 32.285 31.823 -0.004 0.000 1.102 250 V HN 0.535 nan 8.190 nan 0.000 0.489 251 L N 4.815 126.002 121.223 -0.060 0.000 2.525 251 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 251 L C 0.951 177.809 176.870 -0.020 0.000 1.218 251 L CA 0.173 54.979 54.840 -0.057 0.000 0.878 251 L CB 0.122 42.174 42.059 -0.012 0.000 1.127 251 L HN 0.538 nan 8.230 nan 0.000 0.492 252 K N 1.844 122.230 120.400 -0.024 0.000 2.355 252 K HA -0.057 4.263 4.320 -0.000 0.000 0.270 252 K C 0.833 177.448 176.600 0.025 0.000 1.003 252 K CA -0.304 55.986 56.287 0.005 0.000 0.957 252 K CB 0.725 33.228 32.500 0.006 0.000 0.939 252 K HN 0.427 nan 8.250 nan 0.000 0.482 253 E N 2.432 122.648 120.200 0.027 0.000 2.097 253 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 253 E C 1.342 177.966 176.600 0.040 0.000 1.000 253 E CA 1.823 58.241 56.400 0.031 0.000 0.804 253 E CB 0.065 29.780 29.700 0.026 0.000 0.740 253 E HN 0.620 nan 8.360 nan 0.000 0.454 254 E N -0.531 119.695 120.200 0.043 0.000 2.516 254 E HA -0.045 4.305 4.350 -0.000 0.000 0.199 254 E C 0.701 177.350 176.600 0.083 0.000 1.069 254 E CA 0.884 57.315 56.400 0.052 0.000 0.876 254 E CB 0.151 29.880 29.700 0.048 0.000 0.843 254 E HN 0.242 nan 8.360 nan 0.000 0.530 255 A N 1.465 124.348 122.820 0.105 0.000 2.535 255 A HA 0.161 4.481 4.320 -0.000 0.000 0.273 255 A C 1.911 179.628 177.584 0.222 0.000 1.267 255 A CA 0.294 52.464 52.037 0.221 0.000 0.940 255 A CB -0.120 18.983 19.000 0.171 0.000 1.101 255 A HN 0.277 nan 8.150 nan 0.000 0.521 256 S N 0.133 115.899 115.700 0.109 0.000 2.419 256 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 256 S C 1.484 176.122 174.600 0.063 0.000 1.019 256 S CA 1.619 59.868 58.200 0.083 0.000 0.982 256 S CB -0.367 62.863 63.200 0.049 0.000 0.789 256 S HN 0.478 nan 8.310 nan 0.000 0.490 257 D N 0.914 121.309 120.400 -0.008 0.000 2.221 257 D HA -0.142 4.497 4.640 -0.000 0.000 0.204 257 D C 1.122 177.340 176.300 -0.137 0.000 0.982 257 D CA 1.010 54.939 54.000 -0.119 0.000 0.857 257 D CB -0.511 40.138 40.800 -0.252 0.000 0.934 257 D HN 0.668 nan 8.370 nan 0.000 0.475 258 Y N -0.353 120.007 120.300 0.100 0.000 2.632 258 Y HA 0.108 4.658 4.550 -0.000 0.000 0.301 258 Y C 1.811 177.787 175.900 0.127 0.000 1.172 258 Y CA 0.187 58.375 58.100 0.146 0.000 1.328 258 Y CB 0.048 38.637 38.460 0.214 0.000 1.016 258 Y HN 0.025 nan 8.280 nan 0.000 0.529 259 L N -0.475 120.863 121.223 0.190 0.000 2.567 259 L HA 0.049 4.389 4.340 -0.000 0.000 0.225 259 L C 0.445 177.396 176.870 0.136 0.000 1.119 259 L CA 0.141 55.073 54.840 0.154 0.000 0.871 259 L CB 0.013 42.139 42.059 0.112 0.000 1.036 259 L HN 0.030 nan 8.230 nan 0.000 0.459 260 E N 0.975 121.237 120.200 0.104 0.000 2.289 260 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 260 E C 1.007 177.666 176.600 0.099 0.000 1.032 260 E CA -0.110 56.340 56.400 0.082 0.000 0.854 260 E CB 1.972 31.689 29.700 0.029 0.000 1.046 260 E HN 0.180 nan 8.360 nan 0.000 0.409 261 L N 2.164 123.451 121.223 0.107 0.000 1.989 261 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 261 L C 1.858 178.762 176.870 0.056 0.000 1.071 261 L CA 2.153 57.053 54.840 0.101 0.000 0.749 261 L CB -0.469 41.634 42.059 0.074 0.000 0.890 261 L HN 0.558 nan 8.230 nan 0.000 0.431 262 D N -1.693 118.721 120.400 0.023 0.000 2.149 262 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 262 D C 1.751 178.051 176.300 0.001 0.000 0.990 262 D CA 1.843 55.843 54.000 0.000 0.000 0.839 262 D CB -0.526 40.265 40.800 -0.014 0.000 0.948 262 D HN 0.162 nan 8.370 nan 0.000 0.460 263 T N 0.272 114.831 114.554 0.008 0.000 2.701 263 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 263 T C 1.862 176.587 174.700 0.042 0.000 1.040 263 T CA 0.754 62.852 62.100 -0.003 0.000 1.147 263 T CB -0.131 68.711 68.868 -0.044 0.000 0.865 263 T HN 0.109 nan 8.240 nan 0.000 0.426 264 I N 1.495 122.122 120.570 0.095 0.000 2.226 264 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 264 I C 2.311 178.476 176.117 0.079 0.000 1.100 264 I CA 1.471 62.852 61.300 0.134 0.000 1.374 264 I CB -0.896 37.214 38.000 0.183 0.000 1.057 264 I HN 0.302 nan 8.210 nan 0.000 0.413 265 K N 0.405 120.840 120.400 0.059 0.000 2.032 265 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 265 K C 1.980 178.568 176.600 -0.019 0.000 1.048 265 K CA 1.415 57.720 56.287 0.029 0.000 0.927 265 K CB -0.284 32.226 32.500 0.017 0.000 0.712 265 K HN 0.284 nan 8.250 nan 0.000 0.441 266 N N 1.551 120.230 118.700 -0.034 0.000 2.069 266 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 266 N C 1.774 177.197 175.510 -0.145 0.000 1.031 266 N CA 1.406 54.410 53.050 -0.077 0.000 0.852 266 N CB -0.115 38.333 38.487 -0.066 0.000 1.018 266 N HN 0.125 nan 8.380 nan 0.000 0.423 267 L N 0.252 121.393 121.223 -0.136 0.000 2.005 267 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 267 L C 2.585 179.295 176.870 -0.268 0.000 1.072 267 L CA 0.739 55.408 54.840 -0.283 0.000 0.744 267 L CB -0.675 41.340 42.059 -0.073 0.000 0.895 267 L HN -0.049 nan 8.230 nan 0.000 0.433 268 V N 0.394 120.269 119.914 -0.064 0.000 2.282 268 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 268 V C 2.603 178.665 176.094 -0.053 0.000 1.057 268 V CA 2.195 64.495 62.300 -0.001 0.000 1.032 268 V CB -0.606 31.246 31.823 0.049 0.000 0.645 268 V HN 0.451 nan 8.190 nan 0.000 0.447 269 K N 0.138 120.484 120.400 -0.090 0.000 2.097 269 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 269 K C 2.293 178.792 176.600 -0.167 0.000 1.049 269 K CA 1.779 57.998 56.287 -0.113 0.000 0.933 269 K CB -0.146 32.294 32.500 -0.100 0.000 0.717 269 K HN 0.448 nan 8.250 nan 0.000 0.442 270 K N -0.364 119.891 120.400 -0.242 0.000 2.103 270 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 270 K C 1.338 177.827 176.600 -0.186 0.000 1.052 270 K CA 1.316 57.426 56.287 -0.294 0.000 0.945 270 K CB -0.036 32.178 32.500 -0.476 0.000 0.722 270 K HN 0.299 nan 8.250 nan 0.000 0.443 271 Y N -0.265 120.001 120.300 -0.057 0.000 2.482 271 Y HA 0.110 4.660 4.550 -0.000 0.000 0.270 271 Y C 1.752 177.625 175.900 -0.046 0.000 1.152 271 Y CA -0.354 57.723 58.100 -0.038 0.000 1.292 271 Y CB 0.850 39.282 38.460 -0.046 0.000 1.070 271 Y HN 0.062 nan 8.280 nan 0.000 0.528 272 S N -0.502 115.220 115.700 0.038 0.000 2.511 272 S HA -0.091 4.379 4.470 -0.000 0.000 0.214 272 S C 1.735 176.264 174.600 -0.119 0.000 0.997 272 S CA -0.114 58.078 58.200 -0.014 0.000 0.908 272 S CB 0.145 63.328 63.200 -0.028 0.000 0.803 272 S HN 0.439 nan 8.310 nan 0.000 0.504 273 Q N 0.959 120.604 119.800 -0.258 0.000 2.173 273 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 273 Q C 0.097 175.716 176.000 -0.634 0.000 0.989 273 Q CA 1.727 57.202 55.803 -0.548 0.000 0.872 273 Q CB -0.134 28.076 28.738 -0.879 0.000 0.909 273 Q HN 0.613 nan 8.270 nan 0.000 0.420 274 F N 0.229 120.184 119.950 0.007 0.000 2.850 274 F HA 0.338 4.865 4.527 -0.000 0.000 0.306 274 F C -0.397 175.396 175.800 -0.012 0.000 1.162 274 F CA -0.910 57.086 58.000 -0.006 0.000 1.327 274 F CB 0.727 39.728 39.000 0.002 0.000 0.953 274 F HN -0.048 nan 8.300 nan 0.000 0.507 275 I N 1.181 121.798 120.570 0.078 0.000 2.331 275 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 275 I C 0.695 176.800 176.117 -0.020 0.000 0.998 275 I CA -0.262 61.077 61.300 0.065 0.000 1.267 275 I CB 1.016 39.065 38.000 0.081 0.000 1.386 275 I HN 0.184 nan 8.210 nan 0.000 0.476 276 N N 5.127 123.752 118.700 -0.124 0.000 2.567 276 N HA 0.038 4.778 4.740 -0.000 0.000 0.195 276 N C -0.616 174.518 175.510 -0.628 0.000 1.242 276 N CA 0.533 53.362 53.050 -0.369 0.000 0.884 276 N CB -0.034 38.158 38.487 -0.492 0.000 1.007 276 N HN 0.336 nan 8.380 nan 0.000 0.450 277 F N 0.709 120.637 119.950 -0.037 0.000 2.563 277 F HA 0.399 4.926 4.527 -0.000 0.000 0.316 277 F C -1.996 173.743 175.800 -0.102 0.000 1.076 277 F CA -2.668 55.299 58.000 -0.054 0.000 0.921 277 F CB 1.826 40.800 39.000 -0.044 0.000 1.209 277 F HN -0.195 nan 8.300 nan 0.000 0.462 278 P HA 0.207 nan 4.420 nan 0.000 0.267 278 P C -0.692 176.424 177.300 -0.306 0.000 1.205 278 P CA 0.388 63.364 63.100 -0.207 0.000 0.765 278 P CB 0.977 32.545 31.700 -0.220 0.000 0.828 279 I N 4.556 124.892 120.570 -0.389 0.000 2.382 279 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 279 I C -0.228 175.704 176.117 -0.309 0.000 1.002 279 I CA -0.879 60.274 61.300 -0.245 0.000 1.135 279 I CB 0.945 38.897 38.000 -0.080 0.000 1.288 279 I HN 0.281 nan 8.210 nan 0.000 0.448 280 Y N 4.895 125.226 120.300 0.052 0.000 2.487 280 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 280 Y C -0.076 176.029 175.900 0.342 0.000 1.076 280 Y CA -1.071 57.136 58.100 0.177 0.000 1.115 280 Y CB 1.844 40.395 38.460 0.153 0.000 1.235 280 Y HN 0.115 nan 8.280 nan 0.000 0.468 281 V N 1.923 122.197 119.914 0.600 0.000 2.487 281 V HA 0.103 4.222 4.120 -0.000 0.000 0.298 281 V C -0.853 175.598 176.094 0.595 0.000 1.028 281 V CA -1.209 61.419 62.300 0.546 0.000 0.860 281 V CB 1.663 33.672 31.823 0.309 0.000 0.991 281 V HN 0.857 nan 8.190 nan 0.000 0.427 282 W N 6.553 128.063 121.300 0.351 0.000 2.724 282 W HA 0.332 4.992 4.660 -0.000 0.000 0.347 282 W C 0.124 176.760 176.519 0.195 0.000 1.338 282 W CA 0.174 57.488 57.345 -0.051 0.000 1.450 282 W CB 0.808 30.047 29.460 -0.367 0.000 1.534 282 W HN 0.743 nan 8.180 nan 0.000 0.508 283 S N 3.256 118.800 115.700 -0.260 0.000 2.677 283 S HA 0.671 5.141 4.470 -0.000 0.000 0.304 283 S C -0.275 173.809 174.600 -0.860 0.000 1.108 283 S CA -0.867 57.114 58.200 -0.365 0.000 0.944 283 S CB 1.653 64.732 63.200 -0.203 0.000 1.127 283 S HN 0.409 nan 8.310 nan 0.000 0.511 284 S N -0.631 114.356 115.700 -1.189 0.000 2.608 284 S HA 0.914 5.384 4.470 -0.000 0.000 0.291 284 S C -0.350 173.839 174.600 -0.685 0.000 1.146 284 S CA -0.659 56.725 58.200 -1.360 0.000 1.043 284 S CB 0.954 63.071 63.200 -1.806 0.000 1.037 284 S HN 1.360 nan 8.310 nan 0.000 0.520 285 K N 0.672 120.751 120.400 -0.536 0.000 2.502 285 K HA 0.772 5.092 4.320 -0.000 0.000 0.257 285 K C -0.384 176.069 176.600 -0.245 0.000 0.938 285 K CA -0.892 55.204 56.287 -0.318 0.000 0.819 285 K CB 1.299 33.651 32.500 -0.248 0.000 1.333 285 K HN 0.779 nan 8.250 nan 0.000 0.434 329 T N 2.099 116.632 114.554 -0.036 0.000 2.772 329 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 329 T C -0.161 174.498 174.700 -0.070 0.000 0.994 329 T CA 0.059 62.106 62.100 -0.088 0.000 0.951 329 T CB 0.330 69.162 68.868 -0.060 0.000 0.933 329 T HN 1.407 nan 8.240 nan 0.000 0.447 330 V N 0.845 120.657 119.914 -0.170 0.000 2.769 330 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 330 V C -1.452 174.439 176.094 -0.337 0.000 1.058 330 V CA -1.264 60.964 62.300 -0.119 0.000 0.952 330 V CB 1.615 33.378 31.823 -0.099 0.000 1.019 330 V HN 0.845 nan 8.190 nan 0.000 0.445 331 W N 1.605 122.721 121.300 -0.307 0.000 2.632 331 W HA 0.812 5.472 4.660 -0.000 0.000 0.328 331 W C -0.350 175.524 176.519 -1.075 0.000 1.044 331 W CA 0.221 57.146 57.345 -0.700 0.000 1.225 331 W CB 1.751 30.870 29.460 -0.568 0.000 1.396 331 W HN 0.951 nan 8.180 nan 0.000 0.499 332 D N 0.513 120.156 120.400 -1.261 0.000 2.694 332 D HA 0.243 4.883 4.640 -0.000 0.000 0.260 332 D C -1.711 174.168 176.300 -0.702 0.000 1.250 332 D CA -0.905 52.484 54.000 -1.018 0.000 0.763 332 D CB 0.859 41.456 40.800 -0.338 0.000 1.311 332 D HN 0.258 nan 8.370 nan 0.000 0.420 333 W N 1.440 122.722 121.300 -0.030 0.000 2.264 333 W HA 0.275 4.934 4.660 -0.000 0.000 0.331 333 W C 0.717 177.287 176.519 0.087 0.000 1.364 333 W CA -0.052 57.362 57.345 0.115 0.000 1.253 333 W CB 0.454 29.897 29.460 -0.028 0.000 1.215 333 W HN 0.176 nan 8.180 nan 0.000 0.561 334 E N 3.625 124.091 120.200 0.444 0.000 2.191 334 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 334 E C -1.270 175.565 176.600 0.391 0.000 0.881 334 E CA -1.207 55.373 56.400 0.300 0.000 0.757 334 E CB 1.146 30.918 29.700 0.120 0.000 1.147 334 E HN 0.356 nan 8.360 nan 0.000 0.414 335 L N 5.094 126.520 121.223 0.339 0.000 2.455 335 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 335 L C 0.476 177.348 176.870 0.004 0.000 1.174 335 L CA 0.552 55.442 54.840 0.083 0.000 0.869 335 L CB 0.636 42.717 42.059 0.035 0.000 1.130 335 L HN 0.794 nan 8.230 nan 0.000 0.474 336 M N 3.257 122.816 119.600 -0.068 0.000 2.367 336 M HA 0.210 4.690 4.480 -0.000 0.000 0.256 336 M C -0.121 176.125 176.300 -0.090 0.000 1.091 336 M CA 0.221 55.491 55.300 -0.050 0.000 1.049 336 M CB -1.015 31.573 32.600 -0.020 0.000 1.406 336 M HN 0.811 nan 8.290 nan 0.000 0.498 337 N N 0.000 118.624 118.700 -0.126 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 337 N CB 0.000 38.408 38.487 -0.131 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667