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 1jre_1_D DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.587 177.584 0.005 0.000 1.274 11 A CA 0.000 52.039 52.037 0.003 0.000 0.836 11 A CB 0.000 19.002 19.000 0.003 0.000 0.831 12 T N 2.326 116.884 114.554 0.006 0.000 2.939 12 T HA 0.141 4.492 4.350 0.001 0.000 0.312 12 T C 0.849 175.554 174.700 0.009 0.000 1.064 12 T CA 1.017 63.122 62.100 0.008 0.000 1.136 12 T CB -0.510 68.363 68.868 0.008 0.000 1.035 12 T HN 0.703 nan 8.240 nan 0.000 0.538 13 N N 1.092 119.799 118.700 0.011 0.000 2.108 13 N HA -0.042 4.698 4.740 0.001 0.000 0.243 13 N C -0.222 175.298 175.510 0.016 0.000 1.237 13 N CA 0.370 53.428 53.050 0.014 0.000 0.853 13 N CB 0.015 38.513 38.487 0.019 0.000 1.071 13 N HN 0.380 nan 8.380 nan 0.000 0.462 14 L N 0.608 121.842 121.223 0.017 0.000 2.453 14 L HA 0.282 4.623 4.340 0.001 0.000 0.261 14 L C 0.363 177.252 176.870 0.031 0.000 1.179 14 L CA -0.550 54.299 54.840 0.015 0.000 0.813 14 L CB 0.025 42.086 42.059 0.003 0.000 1.110 14 L HN 0.278 nan 8.230 nan 0.000 0.466 15 L N 0.741 121.979 121.223 0.024 0.000 2.467 15 L HA 0.071 4.412 4.340 0.001 0.000 0.270 15 L C 0.013 176.918 176.870 0.059 0.000 1.205 15 L CA 0.080 54.946 54.840 0.044 0.000 0.828 15 L CB -0.228 41.844 42.059 0.022 0.000 1.101 15 L HN 0.572 nan 8.230 nan 0.000 0.479 16 Y N 1.560 121.858 120.300 -0.004 0.000 2.425 16 Y HA 0.295 4.846 4.550 0.001 0.000 0.331 16 Y C 0.351 176.248 175.900 -0.004 0.000 1.157 16 Y CA 0.234 58.332 58.100 -0.004 0.000 1.372 16 Y CB 0.897 39.355 38.460 -0.003 0.000 1.253 16 Y HN 0.634 nan 8.280 nan 0.000 0.536 17 T N 5.931 119.843 114.554 -1.071 0.000 2.957 17 T HA 0.310 4.660 4.350 0.001 0.000 0.336 17 T C 0.115 174.334 174.700 -0.801 0.000 1.462 17 T CA -0.830 60.779 62.100 -0.818 0.000 1.073 17 T CB 0.969 69.633 68.868 -0.339 0.000 1.319 17 T HN 0.799 nan 8.240 nan 0.000 0.485 18 R N 1.872 122.064 120.500 -0.513 0.000 2.339 18 R HA 0.090 4.431 4.340 0.001 0.000 0.199 18 R C 0.862 177.075 176.300 -0.146 0.000 1.018 18 R CA -0.090 55.868 56.100 -0.236 0.000 1.036 18 R CB -0.102 30.140 30.300 -0.097 0.000 0.899 18 R HN 0.387 nan 8.270 nan 0.000 0.473 19 N N 1.783 120.382 118.700 -0.168 0.000 2.438 19 N HA -0.096 4.644 4.740 0.001 0.000 0.267 19 N C 0.058 175.525 175.510 -0.071 0.000 1.222 19 N CA 0.413 53.403 53.050 -0.101 0.000 0.930 19 N CB 1.009 39.437 38.487 -0.098 0.000 1.083 19 N HN -0.006 nan 8.380 nan 0.000 0.476 20 D N 2.080 122.453 120.400 -0.044 0.000 2.311 20 D HA -0.079 4.561 4.640 0.001 0.000 0.212 20 D C 0.250 176.537 176.300 -0.021 0.000 0.972 20 D CA 0.573 54.557 54.000 -0.025 0.000 0.887 20 D CB 0.291 41.080 40.800 -0.018 0.000 0.915 20 D HN 0.281 nan 8.370 nan 0.000 0.497 21 V N 1.162 121.059 119.914 -0.028 0.000 2.673 21 V HA -0.032 4.088 4.120 0.001 0.000 0.303 21 V C 0.782 176.867 176.094 -0.016 0.000 1.046 21 V CA -0.252 62.034 62.300 -0.022 0.000 1.126 21 V CB 0.923 32.730 31.823 -0.027 0.000 0.934 21 V HN 0.253 nan 8.190 nan 0.000 0.487 22 S N 2.381 118.075 115.700 -0.010 0.000 2.549 22 S HA 0.042 4.512 4.470 0.001 0.000 0.286 22 S C 0.702 175.300 174.600 -0.004 0.000 1.314 22 S CA -0.359 57.839 58.200 -0.004 0.000 1.062 22 S CB 0.563 63.762 63.200 -0.003 0.000 0.865 22 S HN 0.738 nan 8.310 nan 0.000 0.498 23 D N 2.395 122.796 120.400 0.002 0.000 2.203 23 D HA -0.145 4.495 4.640 0.001 0.000 0.199 23 D C 1.961 178.261 176.300 -0.000 0.000 0.997 23 D CA 1.761 55.763 54.000 0.004 0.000 0.863 23 D CB -0.310 40.497 40.800 0.012 0.000 0.928 23 D HN 0.605 nan 8.370 nan 0.000 0.458 24 S N -0.021 115.679 115.700 -0.000 0.000 2.344 24 S HA -0.250 4.220 4.470 0.001 0.000 0.217 24 S C 1.962 176.559 174.600 -0.005 0.000 1.033 24 S CA 1.584 59.782 58.200 -0.002 0.000 1.017 24 S CB -0.243 62.956 63.200 -0.002 0.000 0.941 24 S HN 0.139 nan 8.310 nan 0.000 0.430 25 E N 0.994 121.190 120.200 -0.007 0.000 2.085 25 E HA -0.114 4.237 4.350 0.001 0.000 0.194 25 E C 2.070 178.662 176.600 -0.014 0.000 0.994 25 E CA 1.526 57.919 56.400 -0.011 0.000 0.801 25 E CB -0.215 29.477 29.700 -0.012 0.000 0.743 25 E HN 0.571 nan 8.360 nan 0.000 0.453 26 K N 0.265 120.656 120.400 -0.014 0.000 2.001 26 K HA -0.186 4.135 4.320 0.001 0.000 0.214 26 K C 2.255 178.847 176.600 -0.015 0.000 1.050 26 K CA 1.902 58.179 56.287 -0.017 0.000 0.934 26 K CB -0.221 32.269 32.500 -0.017 0.000 0.718 26 K HN 0.044 nan 8.250 nan 0.000 0.443 27 K N 0.427 120.822 120.400 -0.010 0.000 2.113 27 K HA -0.170 4.151 4.320 0.001 0.000 0.208 27 K C 2.244 178.838 176.600 -0.009 0.000 1.047 27 K CA 1.374 57.656 56.287 -0.008 0.000 0.928 27 K CB -0.211 32.287 32.500 -0.004 0.000 0.716 27 K HN 0.191 nan 8.250 nan 0.000 0.446 28 A N 0.943 123.757 122.820 -0.010 0.000 1.877 28 A HA -0.152 4.169 4.320 0.001 0.000 0.216 28 A C 2.257 179.832 177.584 -0.014 0.000 1.186 28 A CA 2.029 54.059 52.037 -0.011 0.000 0.620 28 A CB -0.910 18.084 19.000 -0.010 0.000 0.822 28 A HN 0.254 nan 8.150 nan 0.000 0.443 29 T N -0.212 114.332 114.554 -0.018 0.000 2.737 29 T HA -0.103 4.247 4.350 0.001 0.000 0.265 29 T C 1.874 176.559 174.700 -0.025 0.000 1.038 29 T CA 1.511 63.597 62.100 -0.023 0.000 1.144 29 T CB -0.481 68.371 68.868 -0.026 0.000 0.866 29 T HN 0.147 nan 8.240 nan 0.000 0.434 30 V N 1.786 121.686 119.914 -0.022 0.000 2.380 30 V HA -0.164 3.957 4.120 0.001 0.000 0.251 30 V C 2.661 178.743 176.094 -0.019 0.000 1.063 30 V CA 1.648 63.935 62.300 -0.022 0.000 1.055 30 V CB -0.528 31.285 31.823 -0.017 0.000 0.657 30 V HN 0.469 nan 8.190 nan 0.000 0.455 31 E N 0.086 120.277 120.200 -0.015 0.000 2.076 31 E HA -0.167 4.183 4.350 0.001 0.000 0.190 31 E C 2.153 178.745 176.600 -0.013 0.000 0.979 31 E CA 1.040 57.434 56.400 -0.011 0.000 0.807 31 E CB -0.115 29.581 29.700 -0.007 0.000 0.761 31 E HN 0.475 nan 8.360 nan 0.000 0.454 32 L N 0.877 122.090 121.223 -0.017 0.000 2.046 32 L HA -0.159 4.181 4.340 0.001 0.000 0.208 32 L C 2.238 179.092 176.870 -0.027 0.000 1.077 32 L CA 1.309 56.138 54.840 -0.018 0.000 0.747 32 L CB -0.782 41.264 42.059 -0.021 0.000 0.896 32 L HN 0.113 nan 8.230 nan 0.000 0.432 33 L N 0.105 121.306 121.223 -0.037 0.000 2.005 33 L HA -0.172 4.169 4.340 0.001 0.000 0.207 33 L C 2.431 179.271 176.870 -0.050 0.000 1.072 33 L CA 1.589 56.395 54.840 -0.057 0.000 0.744 33 L CB -1.512 40.512 42.059 -0.059 0.000 0.895 33 L HN 0.384 nan 8.230 nan 0.000 0.433 34 N N -0.550 118.132 118.700 -0.031 0.000 2.272 34 N HA -0.193 4.548 4.740 0.001 0.000 0.185 34 N C 1.974 177.481 175.510 -0.005 0.000 1.014 34 N CA 0.865 53.904 53.050 -0.019 0.000 0.870 34 N CB -0.076 38.405 38.487 -0.010 0.000 0.975 34 N HN 0.342 nan 8.380 nan 0.000 0.433 35 R N 0.765 121.264 120.500 -0.002 0.000 2.080 35 R HA -0.082 4.258 4.340 0.001 0.000 0.236 35 R C 2.149 178.471 176.300 0.038 0.000 1.137 35 R CA 1.198 57.307 56.100 0.015 0.000 0.943 35 R CB -0.035 30.272 30.300 0.011 0.000 0.846 35 R HN 0.266 nan 8.270 nan 0.000 0.431 36 Q N 0.072 119.888 119.800 0.026 0.000 2.084 36 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 36 Q C 2.305 178.350 176.000 0.076 0.000 0.978 36 Q CA 1.270 57.116 55.803 0.071 0.000 0.844 36 Q CB -0.486 28.207 28.738 -0.074 0.000 0.898 36 Q HN 0.210 nan 8.270 nan 0.000 0.426 37 V N 1.556 121.451 119.914 -0.032 0.000 2.282 37 V HA -0.275 3.846 4.120 0.001 0.000 0.249 37 V C 2.362 178.497 176.094 0.069 0.000 1.057 37 V CA 1.698 63.987 62.300 -0.018 0.000 1.032 37 V CB -0.593 31.210 31.823 -0.033 0.000 0.645 37 V HN 0.283 nan 8.190 nan 0.000 0.447 38 I N -0.678 119.928 120.570 0.060 0.000 2.252 38 I HA -0.283 3.887 4.170 0.001 0.000 0.245 38 I C 2.628 178.793 176.117 0.079 0.000 1.102 38 I CA 1.717 63.053 61.300 0.059 0.000 1.385 38 I CB -0.363 37.660 38.000 0.039 0.000 1.064 38 I HN 0.382 nan 8.210 nan 0.000 0.414 39 Q N 0.585 120.452 119.800 0.112 0.000 2.079 39 Q HA -0.201 4.139 4.340 0.001 0.000 0.200 39 Q C 2.211 178.252 176.000 0.068 0.000 0.974 39 Q CA 1.851 57.704 55.803 0.084 0.000 0.840 39 Q CB 0.000 28.804 28.738 0.110 0.000 0.898 39 Q HN 0.328 nan 8.270 nan 0.000 0.430 40 F N 0.374 120.286 119.950 -0.063 0.000 2.113 40 F HA -0.131 4.396 4.527 0.001 0.000 0.297 40 F C 2.077 177.843 175.800 -0.057 0.000 1.103 40 F CA 0.900 58.858 58.000 -0.070 0.000 1.248 40 F CB -0.343 38.635 39.000 -0.036 0.000 0.999 40 F HN 0.078 nan 8.300 nan 0.000 0.475 41 I N -0.028 120.641 120.570 0.165 0.000 2.118 41 I HA -0.346 3.824 4.170 0.001 0.000 0.241 41 I C 2.223 178.355 176.117 0.025 0.000 1.070 41 I CA 2.026 63.373 61.300 0.079 0.000 1.327 41 I CB -0.497 37.539 38.000 0.061 0.000 1.034 41 I HN 0.104 nan 8.210 nan 0.000 0.405 42 D N 0.774 121.182 120.400 0.014 0.000 2.144 42 D HA -0.184 4.457 4.640 0.001 0.000 0.199 42 D C 2.191 178.452 176.300 -0.065 0.000 0.984 42 D CA 0.883 54.876 54.000 -0.013 0.000 0.834 42 D CB -0.030 40.769 40.800 -0.001 0.000 0.955 42 D HN 0.137 nan 8.370 nan 0.000 0.465 43 L N 0.435 121.585 121.223 -0.122 0.000 2.131 43 L HA -0.139 4.202 4.340 0.001 0.000 0.210 43 L C 2.133 178.882 176.870 -0.202 0.000 1.092 43 L CA 2.049 56.744 54.840 -0.242 0.000 0.759 43 L CB -0.956 40.828 42.059 -0.458 0.000 0.903 43 L HN 0.223 nan 8.230 nan 0.000 0.435 44 S N -0.620 115.007 115.700 -0.122 0.000 2.371 44 S HA -0.149 4.321 4.470 0.001 0.000 0.224 44 S C 2.057 176.586 174.600 -0.118 0.000 1.029 44 S CA 0.657 58.807 58.200 -0.083 0.000 0.978 44 S CB -0.644 62.544 63.200 -0.020 0.000 0.833 44 S HN 0.453 nan 8.310 nan 0.000 0.466 45 L N 0.836 122.003 121.223 -0.093 0.000 2.083 45 L HA -0.029 4.311 4.340 0.001 0.000 0.209 45 L C 2.607 179.378 176.870 -0.165 0.000 1.083 45 L CA 1.307 56.088 54.840 -0.099 0.000 0.752 45 L CB -0.586 41.456 42.059 -0.028 0.000 0.899 45 L HN 0.332 nan 8.230 nan 0.000 0.433 46 I N -0.764 119.704 120.570 -0.171 0.000 2.226 46 I HA -0.271 3.899 4.170 0.001 0.000 0.245 46 I C 2.473 178.365 176.117 -0.374 0.000 1.100 46 I CA 1.486 62.609 61.300 -0.294 0.000 1.374 46 I CB -0.528 37.325 38.000 -0.244 0.000 1.057 46 I HN 0.243 nan 8.210 nan 0.000 0.413 47 T N 0.301 114.724 114.554 -0.218 0.000 2.759 47 T HA -0.250 4.100 4.350 0.001 0.000 0.269 47 T C 1.940 176.452 174.700 -0.313 0.000 1.042 47 T CA 1.473 63.480 62.100 -0.154 0.000 1.140 47 T CB -0.181 68.683 68.868 -0.006 0.000 0.864 47 T HN 0.262 nan 8.240 nan 0.000 0.455 48 K N 0.299 120.432 120.400 -0.445 0.000 2.155 48 K HA -0.071 4.250 4.320 0.001 0.000 0.203 48 K C 2.486 178.538 176.600 -0.912 0.000 1.052 48 K CA 0.772 56.579 56.287 -0.801 0.000 0.948 48 K CB -0.010 31.946 32.500 -0.907 0.000 0.728 48 K HN 0.117 nan 8.250 nan 0.000 0.448 49 Q N 0.613 120.112 119.800 -0.501 0.000 2.020 49 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 49 Q C 1.753 177.706 176.000 -0.078 0.000 0.982 49 Q CA 2.228 57.947 55.803 -0.140 0.000 0.838 49 Q CB -0.427 28.260 28.738 -0.085 0.000 0.899 49 Q HN 0.323 nan 8.270 nan 0.000 0.423 50 A N -0.465 122.202 122.820 -0.255 0.000 1.877 50 A HA -0.247 4.073 4.320 0.001 0.000 0.216 50 A C 2.035 179.458 177.584 -0.268 0.000 1.186 50 A CA 1.955 53.808 52.037 -0.307 0.000 0.620 50 A CB -1.264 17.622 19.000 -0.191 0.000 0.822 50 A HN 0.734 nan 8.150 nan 0.000 0.443 51 H N -1.488 117.395 119.070 -0.310 0.000 2.289 51 H HA -0.238 4.318 4.556 0.001 0.000 0.294 51 H C 1.854 177.233 175.328 0.085 0.000 1.095 51 H CA 2.668 58.563 56.048 -0.255 0.000 1.256 51 H CB -0.283 29.170 29.762 -0.516 0.000 1.359 51 H HN 0.626 nan 8.280 nan 0.000 0.487 52 W N 0.587 121.897 121.300 0.017 0.000 2.381 52 W HA -0.011 4.649 4.660 0.001 0.000 0.301 52 W C 1.156 177.714 176.519 0.066 0.000 1.205 52 W CA 0.788 58.154 57.345 0.036 0.000 1.285 52 W CB -0.657 28.856 29.460 0.089 0.000 1.133 52 W HN 0.352 nan 8.180 nan 0.000 0.521 53 N N 0.365 119.248 118.700 0.305 0.000 2.295 53 N HA 0.072 4.812 4.740 0.001 0.000 0.221 53 N C 0.316 175.993 175.510 0.278 0.000 1.129 53 N CA 0.201 53.428 53.050 0.295 0.000 0.836 53 N CB -0.097 38.620 38.487 0.383 0.000 1.040 53 N HN 0.222 nan 8.380 nan 0.000 0.494 54 M N -0.555 119.143 119.600 0.163 0.000 2.444 54 M HA 0.562 5.043 4.480 0.001 0.000 0.319 54 M C -0.362 176.067 176.300 0.215 0.000 1.183 54 M CA -0.414 55.036 55.300 0.250 0.000 1.032 54 M CB 1.747 34.459 32.600 0.187 0.000 1.569 54 M HN -0.235 nan 8.290 nan 0.000 0.468 55 R N -0.011 120.598 120.500 0.182 0.000 2.716 55 R HA 0.847 5.187 4.340 0.001 0.000 0.271 55 R C -0.708 175.634 176.300 0.069 0.000 1.028 55 R CA -0.321 55.751 56.100 -0.047 0.000 0.883 55 R CB 2.239 32.480 30.300 -0.100 0.000 1.250 55 R HN 1.187 nan 8.270 nan 0.000 0.465 56 G N 0.256 109.062 108.800 0.010 0.000 2.362 56 G HA2 0.221 4.182 3.960 0.001 0.000 0.517 56 G HA3 0.221 4.182 3.960 0.001 0.000 0.517 56 G C -1.176 173.780 174.900 0.092 0.000 1.256 56 G CA -0.568 44.566 45.100 0.056 0.000 1.027 56 G HN 0.773 nan 8.290 nan 0.000 0.491 57 A N -0.218 122.646 122.820 0.073 0.000 2.540 57 A HA 0.516 4.836 4.320 0.001 0.000 0.239 57 A C 1.264 178.897 177.584 0.082 0.000 1.061 57 A CA 1.711 53.787 52.037 0.065 0.000 0.758 57 A CB -0.212 18.813 19.000 0.041 0.000 0.991 57 A HN 2.601 nan 8.150 nan 0.000 0.502 58 N N 0.152 118.894 118.700 0.069 0.000 2.747 58 N HA -0.244 4.497 4.740 0.001 0.000 0.249 58 N C -0.042 175.505 175.510 0.061 0.000 1.107 58 N CA 1.437 54.510 53.050 0.039 0.000 0.707 58 N CB -1.892 36.598 38.487 0.004 0.000 1.054 58 N HN 0.778 nan 8.380 nan 0.000 0.555 59 F N 0.549 120.487 119.950 -0.020 0.000 2.000 59 F HA -0.071 4.457 4.527 0.001 0.000 0.295 59 F C 2.153 177.944 175.800 -0.014 0.000 1.159 59 F CA 1.737 59.726 58.000 -0.019 0.000 1.171 59 F CB -0.680 38.294 39.000 -0.043 0.000 0.971 59 F HN 0.165 nan 8.300 nan 0.000 0.479 60 I N 1.425 121.741 120.570 -0.424 0.000 2.143 60 I HA -0.356 3.814 4.170 0.001 0.000 0.245 60 I C 2.426 178.337 176.117 -0.343 0.000 1.068 60 I CA 1.882 62.871 61.300 -0.519 0.000 1.326 60 I CB -1.252 36.685 38.000 -0.105 0.000 1.028 60 I HN 0.364 nan 8.210 nan 0.000 0.412 61 A N -0.747 121.944 122.820 -0.214 0.000 1.877 61 A HA -0.162 4.159 4.320 0.001 0.000 0.216 61 A C 2.389 179.829 177.584 -0.241 0.000 1.186 61 A CA 2.260 54.179 52.037 -0.197 0.000 0.620 61 A CB -1.269 17.637 19.000 -0.157 0.000 0.822 61 A HN 0.336 nan 8.150 nan 0.000 0.443 62 V N -0.468 119.311 119.914 -0.225 0.000 2.427 62 V HA -0.249 3.872 4.120 0.001 0.000 0.248 62 V C 2.426 178.375 176.094 -0.241 0.000 1.051 62 V CA 2.418 64.588 62.300 -0.216 0.000 1.048 62 V CB -1.024 30.728 31.823 -0.119 0.000 0.666 62 V HN 0.862 nan 8.190 nan 0.000 0.456 63 H N 1.065 119.872 119.070 -0.439 0.000 2.289 63 H HA -0.209 4.347 4.556 0.001 0.000 0.296 63 H C 2.267 177.498 175.328 -0.161 0.000 1.091 63 H CA 2.499 58.295 56.048 -0.420 0.000 1.274 63 H CB -0.025 29.138 29.762 -0.999 0.000 1.364 63 H HN 0.530 nan 8.280 nan 0.000 0.490 64 E N -0.197 119.874 120.200 -0.214 0.000 2.150 64 E HA -0.167 4.184 4.350 0.001 0.000 0.193 64 E C 2.370 178.742 176.600 -0.381 0.000 0.985 64 E CA 0.931 57.186 56.400 -0.242 0.000 0.814 64 E CB -0.127 29.482 29.700 -0.152 0.000 0.752 64 E HN 0.567 nan 8.360 nan 0.000 0.466 65 M N 0.902 120.238 119.600 -0.441 0.000 2.149 65 M HA -0.183 4.298 4.480 0.001 0.000 0.261 65 M C 1.959 177.623 176.300 -1.060 0.000 1.064 65 M CA 1.454 56.349 55.300 -0.675 0.000 1.102 65 M CB 0.039 32.265 32.600 -0.623 0.000 1.369 65 M HN 0.116 nan 8.290 nan 0.000 0.408 66 L N -0.402 120.357 121.223 -0.774 0.000 2.093 66 L HA -0.226 4.114 4.340 0.001 0.000 0.208 66 L C 2.338 178.833 176.870 -0.625 0.000 1.085 66 L CA 1.206 55.634 54.840 -0.687 0.000 0.755 66 L CB -1.096 40.752 42.059 -0.351 0.000 0.904 66 L HN 0.405 nan 8.230 nan 0.000 0.435 67 D N 0.454 120.458 120.400 -0.660 0.000 2.149 67 D HA -0.171 4.469 4.640 0.001 0.000 0.198 67 D C 2.008 178.069 176.300 -0.399 0.000 0.990 67 D CA 1.585 55.220 54.000 -0.609 0.000 0.839 67 D CB 0.140 40.614 40.800 -0.543 0.000 0.948 67 D HN 0.335 nan 8.370 nan 0.000 0.460 68 G N -0.166 108.373 108.800 -0.435 0.000 2.421 68 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 68 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 68 G C 1.473 176.265 174.900 -0.179 0.000 1.171 68 G CA 0.411 45.334 45.100 -0.294 0.000 0.775 68 G HN 0.196 nan 8.290 nan 0.000 0.543 69 F N 0.914 120.620 119.950 -0.406 0.000 2.095 69 F HA 0.023 4.550 4.527 0.000 0.000 0.298 69 F C 2.628 178.340 175.800 -0.147 0.000 1.104 69 F CA 0.913 58.595 58.000 -0.530 0.000 1.232 69 F CB -1.022 37.641 39.000 -0.561 0.000 0.987 69 F HN 0.074 nan 8.300 nan 0.000 0.475 70 R N 0.107 120.625 120.500 0.030 0.000 2.096 70 R HA -0.188 4.152 4.340 0.001 0.000 0.240 70 R C 2.108 178.432 176.300 0.040 0.000 1.139 70 R CA 2.251 58.351 56.100 -0.000 0.000 0.952 70 R CB -0.621 29.595 30.300 -0.140 0.000 0.854 70 R HN 0.239 nan 8.270 nan 0.000 0.436 71 T N 0.429 114.989 114.554 0.010 0.000 2.684 71 T HA -0.167 4.183 4.350 0.001 0.000 0.267 71 T C 1.763 176.518 174.700 0.093 0.000 1.036 71 T CA 1.590 63.708 62.100 0.030 0.000 1.148 71 T CB -0.291 68.579 68.868 0.003 0.000 0.863 71 T HN 0.490 nan 8.240 nan 0.000 0.436 72 A N 0.847 123.781 122.820 0.189 0.000 1.930 72 A HA 0.056 4.377 4.320 0.001 0.000 0.217 72 A C 2.179 179.971 177.584 0.346 0.000 1.175 72 A CA 0.939 53.139 52.037 0.272 0.000 0.627 72 A CB -0.673 18.669 19.000 0.570 0.000 0.815 72 A HN 0.322 nan 8.150 nan 0.000 0.443 73 L N 0.113 121.573 121.223 0.396 0.000 2.012 73 L HA -0.159 4.181 4.340 0.001 0.000 0.210 73 L C 2.401 179.465 176.870 0.322 0.000 1.073 73 L CA 1.677 56.769 54.840 0.420 0.000 0.748 73 L CB -0.722 41.493 42.059 0.259 0.000 0.891 73 L HN 0.423 nan 8.230 nan 0.000 0.431 74 I N -1.827 118.848 120.570 0.175 0.000 2.286 74 I HA -0.366 3.805 4.170 0.001 0.000 0.248 74 I C 2.772 178.922 176.117 0.054 0.000 1.115 74 I CA 1.122 62.482 61.300 0.100 0.000 1.392 74 I CB -0.490 37.541 38.000 0.053 0.000 1.065 74 I HN 0.447 nan 8.210 nan 0.000 0.418 75 C N 0.843 120.154 119.300 0.019 0.000 2.432 75 C HA -0.190 4.270 4.460 0.001 0.000 0.277 75 C C 2.940 177.871 174.990 -0.100 0.000 1.249 75 C CA 1.067 60.041 59.018 -0.073 0.000 1.725 75 C CB -1.136 26.513 27.740 -0.151 0.000 2.028 75 C HN 0.464 nan 8.230 nan 0.000 0.477 76 H N 0.373 119.458 119.070 0.025 0.000 2.293 76 H HA -0.110 4.446 4.556 0.001 0.000 0.300 76 H C 2.347 177.556 175.328 -0.198 0.000 1.082 76 H CA 1.989 57.995 56.048 -0.070 0.000 1.308 76 H CB -1.038 28.715 29.762 -0.014 0.000 1.375 76 H HN 0.574 nan 8.280 nan 0.000 0.495 77 L N 0.578 121.780 121.223 -0.035 0.000 1.978 77 L HA -0.269 4.072 4.340 0.001 0.000 0.218 77 L C 2.613 179.428 176.870 -0.092 0.000 1.075 77 L CA 1.969 56.731 54.840 -0.130 0.000 0.767 77 L CB -0.527 41.562 42.059 0.049 0.000 0.890 77 L HN 0.238 nan 8.230 nan 0.000 0.434 78 A N -1.002 121.794 122.820 -0.040 0.000 1.902 78 A HA -0.205 4.116 4.320 0.001 0.000 0.217 78 A C 2.198 179.751 177.584 -0.052 0.000 1.181 78 A CA 2.270 54.284 52.037 -0.038 0.000 0.623 78 A CB -1.123 17.863 19.000 -0.024 0.000 0.818 78 A HN 0.585 nan 8.150 nan 0.000 0.443 79 T N 0.168 114.688 114.554 -0.058 0.000 2.746 79 T HA -0.159 4.191 4.350 0.001 0.000 0.267 79 T C 1.932 176.591 174.700 -0.068 0.000 1.039 79 T CA 1.828 63.896 62.100 -0.054 0.000 1.142 79 T CB -0.318 68.525 68.868 -0.041 0.000 0.866 79 T HN 0.474 nan 8.240 nan 0.000 0.444 80 M N 0.831 120.368 119.600 -0.106 0.000 2.099 80 M HA 0.017 4.498 4.480 0.001 0.000 0.262 80 M C 2.914 179.160 176.300 -0.090 0.000 1.067 80 M CA 1.474 56.700 55.300 -0.123 0.000 1.124 80 M CB -0.520 31.952 32.600 -0.214 0.000 1.353 80 M HN 0.293 nan 8.290 nan 0.000 0.410 81 A N 0.531 123.301 122.820 -0.083 0.000 1.883 81 A HA -0.211 4.110 4.320 0.001 0.000 0.217 81 A C 1.930 179.488 177.584 -0.044 0.000 1.186 81 A CA 1.997 54.001 52.037 -0.055 0.000 0.624 81 A CB -0.802 18.173 19.000 -0.042 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.444 82 E N -1.316 118.859 120.200 -0.043 0.000 2.204 82 E HA -0.172 4.179 4.350 0.001 0.000 0.194 82 E C 2.225 178.802 176.600 -0.039 0.000 0.989 82 E CA 0.884 57.262 56.400 -0.036 0.000 0.824 82 E CB -0.049 29.631 29.700 -0.033 0.000 0.756 82 E HN 0.443 nan 8.360 nan 0.000 0.477 83 R N 1.211 121.684 120.500 -0.045 0.000 2.092 83 R HA -0.045 4.295 4.340 0.001 0.000 0.231 83 R C 1.876 178.151 176.300 -0.042 0.000 1.119 83 R CA 1.565 57.639 56.100 -0.044 0.000 0.970 83 R CB -0.653 29.617 30.300 -0.049 0.000 0.864 83 R HN 0.128 nan 8.270 nan 0.000 0.440 84 A N -0.201 122.594 122.820 -0.042 0.000 1.877 84 A HA -0.086 4.234 4.320 0.001 0.000 0.216 84 A C 2.303 179.868 177.584 -0.033 0.000 1.186 84 A CA 1.764 53.779 52.037 -0.036 0.000 0.620 84 A CB -0.779 18.201 19.000 -0.035 0.000 0.822 84 A HN 0.165 nan 8.150 nan 0.000 0.443 85 V N -0.073 119.822 119.914 -0.031 0.000 2.490 85 V HA -0.319 3.801 4.120 0.001 0.000 0.250 85 V C 2.583 178.656 176.094 -0.035 0.000 1.061 85 V CA 2.258 64.541 62.300 -0.029 0.000 1.064 85 V CB -0.930 30.878 31.823 -0.025 0.000 0.670 85 V HN 0.644 nan 8.190 nan 0.000 0.461 86 Q N -0.507 119.269 119.800 -0.039 0.000 2.167 86 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 86 Q C 1.959 177.926 176.000 -0.055 0.000 0.970 86 Q CA 1.189 56.964 55.803 -0.047 0.000 0.855 86 Q CB -0.107 28.605 28.738 -0.043 0.000 0.911 86 Q HN 0.546 nan 8.270 nan 0.000 0.438 87 L N -1.115 120.080 121.223 -0.047 0.000 2.591 87 L HA 0.163 4.503 4.340 0.001 0.000 0.228 87 L C 1.033 177.877 176.870 -0.045 0.000 1.133 87 L CA 0.441 55.253 54.840 -0.047 0.000 0.880 87 L CB 0.098 42.135 42.059 -0.037 0.000 1.033 87 L HN 0.450 nan 8.230 nan 0.000 0.450 88 G N -0.640 108.133 108.800 -0.044 0.000 2.179 88 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 88 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 88 G C 0.578 175.467 174.900 -0.018 0.000 0.990 88 G CA -0.234 44.845 45.100 -0.034 0.000 0.646 88 G HN 0.488 nan 8.290 nan 0.000 0.517 89 G N -1.073 107.715 108.800 -0.019 0.000 2.508 89 G HA2 0.596 4.557 3.960 0.001 0.000 0.278 89 G HA3 0.596 4.557 3.960 0.001 0.000 0.278 89 G C -0.419 174.474 174.900 -0.011 0.000 1.389 89 G CA 0.175 45.267 45.100 -0.013 0.000 1.050 89 G HN 1.012 nan 8.290 nan 0.000 0.522 90 V N 0.450 120.359 119.914 -0.008 0.000 2.443 90 V HA 0.581 4.701 4.120 0.001 0.000 0.293 90 V C 0.483 176.572 176.094 -0.008 0.000 1.021 90 V CA -0.772 61.525 62.300 -0.006 0.000 0.848 90 V CB 1.019 32.841 31.823 -0.001 0.000 0.998 90 V HN 1.052 nan 8.190 nan 0.000 0.424 91 A N 6.532 129.345 122.820 -0.010 0.000 2.450 91 A HA 0.697 5.017 4.320 0.001 0.000 0.255 91 A C -0.425 177.156 177.584 -0.005 0.000 1.096 91 A CA -0.039 51.991 52.037 -0.012 0.000 0.778 91 A CB 0.084 19.074 19.000 -0.017 0.000 1.031 91 A HN 0.811 nan 8.150 nan 0.000 0.494 92 L N 2.853 124.074 121.223 -0.003 0.000 2.298 92 L HA 0.610 4.950 4.340 0.001 0.000 0.284 92 L C 0.918 177.792 176.870 0.007 0.000 1.013 92 L CA -0.106 54.736 54.840 0.003 0.000 0.824 92 L CB 1.854 43.916 42.059 0.005 0.000 1.221 92 L HN 0.875 nan 8.230 nan 0.000 0.418 93 G N 0.664 109.471 108.800 0.011 0.000 4.908 93 G HA2 0.105 4.066 3.960 0.001 0.000 0.267 93 G HA3 0.105 4.066 3.960 0.001 0.000 0.267 93 G C 0.219 175.131 174.900 0.020 0.000 0.958 93 G CA -0.052 45.058 45.100 0.016 0.000 0.743 93 G HN 0.514 nan 8.290 nan 0.000 0.410 94 T N -3.074 111.491 114.554 0.019 0.000 2.882 94 T HA 0.347 4.698 4.350 0.001 0.000 0.287 94 T C 1.506 176.221 174.700 0.025 0.000 1.014 94 T CA 0.586 62.699 62.100 0.021 0.000 1.049 94 T CB 1.933 70.812 68.868 0.018 0.000 1.001 94 T HN -0.059 nan 8.240 nan 0.000 0.525 95 T N 0.992 115.562 114.554 0.028 0.000 2.699 95 T HA -0.196 4.154 4.350 0.001 0.000 0.268 95 T C 2.030 176.747 174.700 0.029 0.000 1.036 95 T CA 2.015 64.134 62.100 0.031 0.000 1.147 95 T CB -0.528 68.361 68.868 0.035 0.000 0.862 95 T HN 0.738 nan 8.240 nan 0.000 0.446 96 Q N 0.519 120.334 119.800 0.025 0.000 2.050 96 Q HA -0.047 4.293 4.340 0.001 0.000 0.202 96 Q C 2.457 178.470 176.000 0.022 0.000 0.980 96 Q CA 1.361 57.178 55.803 0.023 0.000 0.840 96 Q CB -1.267 27.483 28.738 0.020 0.000 0.898 96 Q HN 0.506 nan 8.270 nan 0.000 0.424 97 V N 1.711 121.637 119.914 0.020 0.000 2.407 97 V HA -0.215 3.906 4.120 0.001 0.000 0.248 97 V C 2.484 178.591 176.094 0.022 0.000 1.055 97 V CA 1.189 63.500 62.300 0.019 0.000 1.049 97 V CB -0.499 31.334 31.823 0.017 0.000 0.662 97 V HN 0.243 nan 8.190 nan 0.000 0.455 98 I N 0.905 121.490 120.570 0.025 0.000 2.202 98 I HA -0.194 3.977 4.170 0.001 0.000 0.242 98 I C 2.407 178.541 176.117 0.028 0.000 1.091 98 I CA 1.943 63.260 61.300 0.027 0.000 1.368 98 I CB -1.623 36.395 38.000 0.030 0.000 1.058 98 I HN 0.433 nan 8.210 nan 0.000 0.410 99 N N 1.002 119.720 118.700 0.029 0.000 2.149 99 N HA -0.158 4.582 4.740 0.001 0.000 0.188 99 N C 1.847 177.373 175.510 0.026 0.000 1.019 99 N CA 1.875 54.943 53.050 0.030 0.000 0.857 99 N CB 0.046 38.552 38.487 0.031 0.000 0.997 99 N HN 0.183 nan 8.380 nan 0.000 0.426 100 S N -0.036 115.678 115.700 0.023 0.000 2.335 100 S HA 0.038 4.508 4.470 0.001 0.000 0.217 100 S C 1.616 176.227 174.600 0.019 0.000 1.032 100 S CA 0.864 59.076 58.200 0.020 0.000 0.985 100 S CB -0.127 63.083 63.200 0.017 0.000 0.896 100 S HN 0.398 nan 8.310 nan 0.000 0.445 101 K N 0.901 121.312 120.400 0.019 0.000 2.400 101 K HA 0.092 4.412 4.320 0.001 0.000 0.194 101 K C 0.793 177.404 176.600 0.019 0.000 1.033 101 K CA 0.101 56.399 56.287 0.018 0.000 1.021 101 K CB -0.152 32.358 32.500 0.017 0.000 0.808 101 K HN 0.238 nan 8.250 nan 0.000 0.505 102 T N 3.191 117.758 114.554 0.022 0.000 2.891 102 T HA -0.010 4.340 4.350 0.001 0.000 0.296 102 T C -1.637 173.074 174.700 0.019 0.000 1.025 102 T CA -0.954 61.159 62.100 0.021 0.000 1.149 102 T CB 0.667 69.550 68.868 0.024 0.000 1.007 102 T HN 0.089 nan 8.240 nan 0.000 0.528 103 P HA 0.259 nan 4.420 nan 0.000 0.268 103 P C -0.221 177.086 177.300 0.012 0.000 1.329 103 P CA -0.014 63.093 63.100 0.012 0.000 0.899 103 P CB 0.260 31.965 31.700 0.008 0.000 1.378 104 L N 0.698 121.930 121.223 0.015 0.000 2.275 104 L HA 0.362 4.703 4.340 0.001 0.000 0.288 104 L C 0.862 177.759 176.870 0.045 0.000 1.046 104 L CA -0.985 53.870 54.840 0.025 0.000 0.805 104 L CB 1.466 43.534 42.059 0.014 0.000 1.193 104 L HN -0.156 nan 8.230 nan 0.000 0.426 105 K N 2.678 123.108 120.400 0.051 0.000 2.453 105 K HA -0.013 4.307 4.320 0.001 0.000 0.280 105 K C 0.380 177.028 176.600 0.079 0.000 1.045 105 K CA -0.009 56.309 56.287 0.052 0.000 1.059 105 K CB 0.543 33.067 32.500 0.040 0.000 0.901 105 K HN 0.593 nan 8.250 nan 0.000 0.475 106 S N 4.150 119.891 115.700 0.068 0.000 2.810 106 S HA -0.189 4.281 4.470 0.001 0.000 0.329 106 S C -0.519 174.151 174.600 0.118 0.000 1.231 106 S CA -0.125 58.130 58.200 0.093 0.000 1.042 106 S CB -0.046 63.191 63.200 0.063 0.000 0.756 106 S HN 0.456 nan 8.310 nan 0.000 0.504 107 Y N 7.367 127.691 120.300 0.041 0.000 2.442 107 Y HA 0.326 4.876 4.550 0.001 0.000 0.330 107 Y C -1.611 174.317 175.900 0.046 0.000 1.129 107 Y CA -1.893 56.238 58.100 0.052 0.000 1.365 107 Y CB 0.547 39.053 38.460 0.075 0.000 1.233 107 Y HN 0.537 nan 8.280 nan 0.000 0.529 108 P HA 0.007 nan 4.420 nan 0.000 0.267 108 P C -0.207 177.026 177.300 -0.113 0.000 1.209 108 P CA 0.397 63.345 63.100 -0.255 0.000 0.763 108 P CB 0.825 32.299 31.700 -0.377 0.000 0.816 109 L N 2.178 123.394 121.223 -0.011 0.000 2.653 109 L HA 0.103 4.444 4.340 0.001 0.000 0.231 109 L C 1.215 178.076 176.870 -0.015 0.000 1.153 109 L CA 0.277 55.153 54.840 0.060 0.000 0.933 109 L CB -0.412 41.702 42.059 0.092 0.000 1.175 109 L HN 0.405 nan 8.230 nan 0.000 0.473 110 D N 0.516 120.845 120.400 -0.118 0.000 2.469 110 D HA 0.070 4.710 4.640 0.001 0.000 0.213 110 D C 0.720 176.771 176.300 -0.414 0.000 1.135 110 D CA -0.184 53.708 54.000 -0.181 0.000 0.834 110 D CB 0.284 41.035 40.800 -0.083 0.000 1.009 110 D HN 0.376 nan 8.370 nan 0.000 0.507 111 I N -1.751 118.550 120.570 -0.448 0.000 2.713 111 I HA 0.342 4.513 4.170 0.001 0.000 0.300 111 I C 0.490 176.220 176.117 -0.646 0.000 1.009 111 I CA -0.502 60.493 61.300 -0.509 0.000 1.305 111 I CB 1.099 38.789 38.000 -0.517 0.000 1.430 111 I HN -0.220 nan 8.210 nan 0.000 0.546 112 H N 1.173 120.234 119.070 -0.015 0.000 2.998 112 H HA 0.173 4.729 4.556 0.001 0.000 0.223 112 H C 0.186 175.643 175.328 0.215 0.000 0.906 112 H CA -0.254 55.902 56.048 0.179 0.000 1.014 112 H CB 0.022 29.846 29.762 0.103 0.000 1.389 112 H HN 0.650 nan 8.280 nan 0.000 0.467 113 N N 2.298 121.119 118.700 0.202 0.000 2.458 113 N HA -0.051 4.689 4.740 0.001 0.000 0.258 113 N C 1.449 177.101 175.510 0.237 0.000 1.219 113 N CA 0.191 53.345 53.050 0.173 0.000 0.902 113 N CB 1.670 40.209 38.487 0.088 0.000 1.076 113 N HN -0.140 nan 8.380 nan 0.000 0.455 114 V N 3.426 123.480 119.914 0.232 0.000 2.282 114 V HA -0.265 3.855 4.120 0.001 0.000 0.249 114 V C 2.393 178.595 176.094 0.180 0.000 1.057 114 V CA 1.645 64.086 62.300 0.234 0.000 1.032 114 V CB -0.464 31.465 31.823 0.177 0.000 0.645 114 V HN 0.682 nan 8.190 nan 0.000 0.447 115 Q N -0.537 119.333 119.800 0.117 0.000 2.170 115 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 115 Q C 2.041 178.083 176.000 0.070 0.000 0.976 115 Q CA 1.522 57.373 55.803 0.080 0.000 0.858 115 Q CB -0.524 28.246 28.738 0.053 0.000 0.907 115 Q HN 0.670 nan 8.270 nan 0.000 0.433 116 D N -0.091 120.336 120.400 0.045 0.000 2.078 116 D HA -0.148 4.493 4.640 0.001 0.000 0.193 116 D C 1.895 178.193 176.300 -0.003 0.000 0.990 116 D CA 1.015 54.996 54.000 -0.032 0.000 0.827 116 D CB -0.329 40.390 40.800 -0.134 0.000 0.975 116 D HN 0.355 nan 8.370 nan 0.000 0.451 117 H N 0.087 119.220 119.070 0.104 0.000 2.352 117 H HA -0.103 4.454 4.556 0.001 0.000 0.299 117 H C 2.274 177.703 175.328 0.169 0.000 1.097 117 H CA 0.619 56.785 56.048 0.196 0.000 1.311 117 H CB -0.311 29.581 29.762 0.218 0.000 1.377 117 H HN 0.074 nan 8.280 nan 0.000 0.504 118 L N 1.409 122.772 121.223 0.234 0.000 2.012 118 L HA -0.193 4.147 4.340 0.001 0.000 0.210 118 L C 2.402 179.341 176.870 0.115 0.000 1.073 118 L CA 1.722 56.644 54.840 0.137 0.000 0.748 118 L CB -0.486 41.628 42.059 0.092 0.000 0.891 118 L HN 0.133 nan 8.230 nan 0.000 0.431 119 K N -1.120 119.338 120.400 0.097 0.000 2.026 119 K HA -0.211 4.109 4.320 0.001 0.000 0.208 119 K C 2.069 178.728 176.600 0.098 0.000 1.048 119 K CA 1.364 57.696 56.287 0.075 0.000 0.929 119 K CB -0.152 32.374 32.500 0.043 0.000 0.713 119 K HN 0.126 nan 8.250 nan 0.000 0.439 120 E N 1.273 121.539 120.200 0.111 0.000 2.085 120 E HA -0.140 4.210 4.350 0.001 0.000 0.194 120 E C 1.870 178.650 176.600 0.300 0.000 0.994 120 E CA 1.128 57.615 56.400 0.145 0.000 0.801 120 E CB -0.156 29.571 29.700 0.045 0.000 0.743 120 E HN 0.178 nan 8.360 nan 0.000 0.453 121 L N -0.469 120.957 121.223 0.340 0.000 2.027 121 L HA -0.161 4.179 4.340 0.001 0.000 0.206 121 L C 2.464 179.478 176.870 0.241 0.000 1.074 121 L CA 1.083 56.109 54.840 0.309 0.000 0.745 121 L CB -0.648 41.514 42.059 0.173 0.000 0.898 121 L HN 0.182 nan 8.230 nan 0.000 0.433 122 A N 0.190 123.090 122.820 0.134 0.000 1.903 122 A HA -0.308 4.013 4.320 0.001 0.000 0.219 122 A C 1.915 179.584 177.584 0.142 0.000 1.191 122 A CA 2.390 54.489 52.037 0.104 0.000 0.638 122 A CB -0.719 18.326 19.000 0.076 0.000 0.823 122 A HN 0.404 nan 8.150 nan 0.000 0.451 123 D N -0.677 119.802 120.400 0.132 0.000 2.087 123 D HA -0.148 4.492 4.640 0.001 0.000 0.192 123 D C 2.209 178.581 176.300 0.119 0.000 0.993 123 D CA 1.543 55.607 54.000 0.107 0.000 0.828 123 D CB -0.440 40.413 40.800 0.087 0.000 0.968 123 D HN 0.487 nan 8.370 nan 0.000 0.448 124 R N -0.630 119.964 120.500 0.158 0.000 2.127 124 R HA -0.148 4.192 4.340 0.001 0.000 0.238 124 R C 2.401 178.742 176.300 0.070 0.000 1.134 124 R CA 0.869 57.039 56.100 0.116 0.000 0.975 124 R CB -0.353 30.039 30.300 0.153 0.000 0.865 124 R HN 0.302 nan 8.270 nan 0.000 0.447 125 Y N 0.450 120.742 120.300 -0.013 0.000 2.263 125 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 125 Y C 2.499 178.360 175.900 -0.065 0.000 1.130 125 Y CA 1.137 59.200 58.100 -0.060 0.000 1.179 125 Y CB -0.370 38.064 38.460 -0.043 0.000 0.998 125 Y HN 0.091 nan 8.280 nan 0.000 0.532 126 A N 0.177 123.073 122.820 0.127 0.000 1.902 126 A HA -0.182 4.138 4.320 0.001 0.000 0.217 126 A C 2.261 179.850 177.584 0.009 0.000 1.181 126 A CA 1.757 53.828 52.037 0.058 0.000 0.623 126 A CB -1.037 17.999 19.000 0.059 0.000 0.818 126 A HN 0.458 nan 8.150 nan 0.000 0.443 127 I N -0.398 120.174 120.570 0.004 0.000 2.069 127 I HA -0.269 3.902 4.170 0.001 0.000 0.237 127 I C 2.397 178.482 176.117 -0.054 0.000 1.053 127 I CA 1.709 62.998 61.300 -0.018 0.000 1.311 127 I CB -0.536 37.456 38.000 -0.014 0.000 1.030 127 I HN 0.177 nan 8.210 nan 0.000 0.398 128 V N 1.046 120.893 119.914 -0.112 0.000 2.332 128 V HA -0.309 3.812 4.120 0.001 0.000 0.248 128 V C 2.663 178.658 176.094 -0.164 0.000 1.055 128 V CA 1.962 64.151 62.300 -0.186 0.000 1.038 128 V CB -1.188 30.398 31.823 -0.395 0.000 0.651 128 V HN 0.521 nan 8.190 nan 0.000 0.450 129 A N 0.842 123.577 122.820 -0.141 0.000 1.851 129 A HA -0.247 4.074 4.320 0.001 0.000 0.216 129 A C 2.104 179.649 177.584 -0.065 0.000 1.195 129 A CA 2.153 54.126 52.037 -0.106 0.000 0.622 129 A CB -0.788 18.177 19.000 -0.058 0.000 0.831 129 A HN 0.593 nan 8.150 nan 0.000 0.444 130 N N 0.310 118.984 118.700 -0.042 0.000 2.104 130 N HA -0.175 4.565 4.740 0.001 0.000 0.190 130 N C 1.510 177.005 175.510 -0.025 0.000 1.024 130 N CA 1.594 54.627 53.050 -0.029 0.000 0.853 130 N CB -0.558 37.918 38.487 -0.017 0.000 1.008 130 N HN 0.608 nan 8.380 nan 0.000 0.424 131 D N 1.089 121.475 120.400 -0.023 0.000 2.087 131 D HA -0.112 4.529 4.640 0.001 0.000 0.192 131 D C 1.938 178.238 176.300 0.000 0.000 0.993 131 D CA 0.706 54.700 54.000 -0.009 0.000 0.828 131 D CB -0.430 40.367 40.800 -0.005 0.000 0.968 131 D HN 0.004 nan 8.370 nan 0.000 0.448 132 V N 0.766 120.688 119.914 0.013 0.000 2.568 132 V HA -0.195 3.926 4.120 0.001 0.000 0.253 132 V C 2.627 178.718 176.094 -0.006 0.000 1.072 132 V CA 2.277 64.598 62.300 0.035 0.000 1.084 132 V CB -0.489 31.402 31.823 0.113 0.000 0.676 132 V HN 0.196 nan 8.190 nan 0.000 0.469 133 R N -0.654 119.831 120.500 -0.025 0.000 2.115 133 R HA -0.161 4.180 4.340 0.001 0.000 0.230 133 R C 2.278 178.561 176.300 -0.029 0.000 1.111 133 R CA 1.574 57.651 56.100 -0.037 0.000 0.976 133 R CB -0.116 30.156 30.300 -0.046 0.000 0.870 133 R HN 0.360 nan 8.270 nan 0.000 0.445 134 K N 0.144 120.531 120.400 -0.021 0.000 2.044 134 K HA 0.104 4.424 4.320 0.001 0.000 0.204 134 K C 1.768 178.359 176.600 -0.016 0.000 1.049 134 K CA 1.325 57.601 56.287 -0.018 0.000 0.945 134 K CB -0.255 32.237 32.500 -0.013 0.000 0.724 134 K HN 0.233 nan 8.250 nan 0.000 0.440 135 A N 0.869 123.681 122.820 -0.012 0.000 2.084 135 A HA -0.186 4.134 4.320 0.001 0.000 0.221 135 A C 2.031 179.602 177.584 -0.021 0.000 1.161 135 A CA 1.444 53.473 52.037 -0.013 0.000 0.653 135 A CB -0.857 18.139 19.000 -0.008 0.000 0.802 135 A HN 0.284 nan 8.150 nan 0.000 0.457 136 I N -0.547 120.008 120.570 -0.025 0.000 2.127 136 I HA -0.235 3.936 4.170 0.001 0.000 0.241 136 I C 2.672 178.774 176.117 -0.026 0.000 1.075 136 I CA 1.436 62.718 61.300 -0.029 0.000 1.334 136 I CB -0.771 37.208 38.000 -0.034 0.000 1.040 136 I HN 0.402 nan 8.210 nan 0.000 0.405 137 G N -0.301 108.485 108.800 -0.023 0.000 2.534 137 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 137 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 137 G C 1.525 176.414 174.900 -0.018 0.000 1.128 137 G CA 0.356 45.444 45.100 -0.020 0.000 0.784 137 G HN 0.458 nan 8.290 nan 0.000 0.542 138 E N 0.188 120.378 120.200 -0.017 0.000 2.299 138 E HA 0.275 4.625 4.350 0.001 0.000 0.193 138 E C 1.317 177.907 176.600 -0.017 0.000 0.998 138 E CA -0.038 56.353 56.400 -0.015 0.000 0.851 138 E CB 0.019 29.710 29.700 -0.014 0.000 0.795 138 E HN 0.293 nan 8.360 nan 0.000 0.492 139 A N 1.301 124.109 122.820 -0.020 0.000 2.396 139 A HA 0.121 4.442 4.320 0.001 0.000 0.279 139 A C 0.512 178.084 177.584 -0.020 0.000 1.165 139 A CA -0.268 51.755 52.037 -0.022 0.000 0.824 139 A CB 0.405 19.388 19.000 -0.027 0.000 1.100 139 A HN 0.162 nan 8.150 nan 0.000 0.516 140 K N 1.490 121.879 120.400 -0.019 0.000 2.167 140 K HA -0.046 4.274 4.320 0.001 0.000 0.203 140 K C 0.099 176.688 176.600 -0.018 0.000 1.052 140 K CA 0.741 57.018 56.287 -0.017 0.000 0.956 140 K CB 0.053 32.545 32.500 -0.015 0.000 0.735 140 K HN 0.757 nan 8.250 nan 0.000 0.451 141 D N 1.729 122.117 120.400 -0.021 0.000 2.338 141 D HA -0.029 4.611 4.640 0.001 0.000 0.255 141 D C 0.393 176.679 176.300 -0.023 0.000 1.237 141 D CA 0.017 54.004 54.000 -0.022 0.000 0.883 141 D CB 0.649 41.434 40.800 -0.025 0.000 1.087 141 D HN -0.012 nan 8.370 nan 0.000 0.485 142 D N 3.356 123.743 120.400 -0.021 0.000 2.177 142 D HA -0.216 4.425 4.640 0.001 0.000 0.189 142 D C 1.076 177.363 176.300 -0.022 0.000 1.002 142 D CA 1.278 55.265 54.000 -0.020 0.000 0.845 142 D CB 0.048 40.837 40.800 -0.018 0.000 0.960 142 D HN 0.567 nan 8.370 nan 0.000 0.447 143 D N 0.028 120.414 120.400 -0.023 0.000 2.116 143 D HA -0.126 4.515 4.640 0.001 0.000 0.193 143 D C 2.073 178.356 176.300 -0.028 0.000 0.998 143 D CA 1.434 55.420 54.000 -0.024 0.000 0.836 143 D CB -0.721 40.064 40.800 -0.025 0.000 0.951 143 D HN 0.199 nan 8.370 nan 0.000 0.449 144 T N 0.460 114.995 114.554 -0.031 0.000 2.833 144 T HA -0.097 4.253 4.350 0.001 0.000 0.269 144 T C 1.951 176.628 174.700 -0.039 0.000 1.054 144 T CA 1.359 63.436 62.100 -0.038 0.000 1.135 144 T CB -0.223 68.622 68.868 -0.038 0.000 0.869 144 T HN 0.230 nan 8.240 nan 0.000 0.466 145 A N 1.457 124.258 122.820 -0.033 0.000 1.930 145 A HA -0.100 4.221 4.320 0.001 0.000 0.217 145 A C 2.074 179.638 177.584 -0.033 0.000 1.175 145 A CA 1.896 53.914 52.037 -0.033 0.000 0.627 145 A CB -0.759 18.225 19.000 -0.028 0.000 0.815 145 A HN 0.514 nan 8.150 nan 0.000 0.443 146 D N -0.150 120.233 120.400 -0.028 0.000 2.117 146 D HA -0.131 4.509 4.640 0.001 0.000 0.197 146 D C 1.736 178.024 176.300 -0.021 0.000 0.987 146 D CA 1.429 55.415 54.000 -0.023 0.000 0.829 146 D CB -0.192 40.598 40.800 -0.018 0.000 0.961 146 D HN 0.479 nan 8.370 nan 0.000 0.460 147 I N 0.033 120.588 120.570 -0.026 0.000 2.163 147 I HA -0.256 3.915 4.170 0.001 0.000 0.243 147 I C 2.281 178.371 176.117 -0.045 0.000 1.085 147 I CA 0.788 62.074 61.300 -0.023 0.000 1.347 147 I CB -0.243 37.734 38.000 -0.039 0.000 1.044 147 I HN 0.156 nan 8.210 nan 0.000 0.408 148 L N -0.139 121.046 121.223 -0.065 0.000 2.093 148 L HA -0.178 4.163 4.340 0.001 0.000 0.208 148 L C 2.613 179.435 176.870 -0.080 0.000 1.085 148 L CA 1.369 56.160 54.840 -0.082 0.000 0.755 148 L CB -0.931 41.090 42.059 -0.063 0.000 0.904 148 L HN 0.252 nan 8.230 nan 0.000 0.435 149 T N 0.032 114.550 114.554 -0.060 0.000 2.708 149 T HA -0.192 4.158 4.350 0.001 0.000 0.266 149 T C 2.063 176.718 174.700 -0.076 0.000 1.037 149 T CA 1.391 63.454 62.100 -0.061 0.000 1.146 149 T CB -0.274 68.568 68.868 -0.043 0.000 0.865 149 T HN 0.448 nan 8.240 nan 0.000 0.435 150 A N 1.634 124.426 122.820 -0.047 0.000 1.865 150 A HA 0.077 4.398 4.320 0.001 0.000 0.217 150 A C 2.681 180.169 177.584 -0.159 0.000 1.191 150 A CA 2.047 54.081 52.037 -0.005 0.000 0.623 150 A CB -1.265 17.799 19.000 0.105 0.000 0.826 150 A HN 0.518 nan 8.150 nan 0.000 0.444 151 A N -0.888 121.717 122.820 -0.359 0.000 1.902 151 A HA -0.122 4.199 4.320 0.001 0.000 0.217 151 A C 2.500 179.829 177.584 -0.425 0.000 1.181 151 A CA 2.320 53.840 52.037 -0.862 0.000 0.623 151 A CB -0.982 17.741 19.000 -0.462 0.000 0.818 151 A HN 0.621 nan 8.150 nan 0.000 0.443 152 S N -0.725 114.843 115.700 -0.220 0.000 2.348 152 S HA -0.224 4.246 4.470 0.001 0.000 0.221 152 S C 2.183 176.655 174.600 -0.214 0.000 1.033 152 S CA 1.686 59.786 58.200 -0.167 0.000 1.010 152 S CB -0.365 62.772 63.200 -0.106 0.000 0.891 152 S HN 0.565 nan 8.310 nan 0.000 0.442 153 R N 0.786 121.174 120.500 -0.188 0.000 2.133 153 R HA -0.130 4.210 4.340 0.001 0.000 0.247 153 R C 1.731 177.873 176.300 -0.263 0.000 1.151 153 R CA 2.188 58.184 56.100 -0.173 0.000 0.971 153 R CB -0.449 29.786 30.300 -0.109 0.000 0.866 153 R HN 0.398 nan 8.270 nan 0.000 0.447 154 D N -0.604 119.573 120.400 -0.372 0.000 2.162 154 D HA -0.064 4.577 4.640 0.001 0.000 0.203 154 D C 1.765 177.402 176.300 -1.104 0.000 0.967 154 D CA 0.825 54.404 54.000 -0.701 0.000 0.840 154 D CB 0.028 40.488 40.800 -0.566 0.000 0.972 154 D HN 0.186 nan 8.370 nan 0.000 0.482 155 L N 0.684 121.509 121.223 -0.663 0.000 2.093 155 L HA -0.133 4.208 4.340 0.001 0.000 0.208 155 L C 1.752 178.467 176.870 -0.260 0.000 1.085 155 L CA 1.102 55.670 54.840 -0.454 0.000 0.755 155 L CB -0.072 41.808 42.059 -0.299 0.000 0.904 155 L HN -0.117 nan 8.230 nan 0.000 0.435 156 D N -0.514 119.749 120.400 -0.227 0.000 2.178 156 D HA -0.188 4.452 4.640 0.001 0.000 0.202 156 D C 2.093 178.343 176.300 -0.084 0.000 0.974 156 D CA 0.885 54.811 54.000 -0.122 0.000 0.841 156 D CB 0.010 40.735 40.800 -0.125 0.000 0.953 156 D HN 0.232 nan 8.370 nan 0.000 0.478 157 K N -0.177 120.114 120.400 -0.181 0.000 2.025 157 K HA -0.118 4.202 4.320 0.001 0.000 0.207 157 K C 1.842 178.398 176.600 -0.073 0.000 1.049 157 K CA 0.834 57.063 56.287 -0.098 0.000 0.933 157 K CB -0.082 32.304 32.500 -0.189 0.000 0.714 157 K HN -0.051 nan 8.250 nan 0.000 0.438 158 F N 1.440 121.194 119.950 -0.327 0.000 2.134 158 F HA -0.154 4.373 4.527 0.000 0.000 0.299 158 F C 2.233 177.813 175.800 -0.366 0.000 1.097 158 F CA 0.485 58.113 58.000 -0.620 0.000 1.264 158 F CB -1.283 37.156 39.000 -0.936 0.000 1.001 158 F HN 0.072 nan 8.300 nan 0.000 0.479 159 L N -0.197 121.045 121.223 0.032 0.000 1.990 159 L HA -0.242 4.099 4.340 0.001 0.000 0.213 159 L C 2.327 179.278 176.870 0.134 0.000 1.072 159 L CA 1.929 56.803 54.840 0.056 0.000 0.755 159 L CB -1.297 40.814 42.059 0.087 0.000 0.889 159 L HN 0.327 nan 8.230 nan 0.000 0.432 160 W N 0.070 121.352 121.300 -0.030 0.000 2.318 160 W HA -0.284 4.377 4.660 0.000 0.000 0.313 160 W C 2.333 178.960 176.519 0.181 0.000 1.221 160 W CA 2.055 59.414 57.345 0.022 0.000 1.266 160 W CB -1.008 28.417 29.460 -0.058 0.000 1.150 160 W HN 0.229 nan 8.180 nan 0.000 0.496 161 F N 0.073 119.914 119.950 -0.182 0.000 2.134 161 F HA -0.256 4.272 4.527 0.000 0.000 0.299 161 F C 2.379 178.089 175.800 -0.150 0.000 1.097 161 F CA 1.287 59.090 58.000 -0.328 0.000 1.264 161 F CB -0.501 38.486 39.000 -0.023 0.000 1.001 161 F HN -0.158 nan 8.300 nan 0.000 0.479 162 I N 0.221 120.872 120.570 0.136 0.000 2.113 162 I HA -0.294 3.876 4.170 0.001 0.000 0.238 162 I C 2.216 178.354 176.117 0.034 0.000 1.070 162 I CA 1.520 62.846 61.300 0.043 0.000 1.332 162 I CB -0.597 37.361 38.000 -0.070 0.000 1.044 162 I HN 0.132 nan 8.210 nan 0.000 0.402 163 E N 0.565 120.801 120.200 0.060 0.000 2.118 163 E HA -0.188 4.162 4.350 0.001 0.000 0.195 163 E C 2.212 178.853 176.600 0.067 0.000 0.992 163 E CA 1.507 57.954 56.400 0.078 0.000 0.804 163 E CB -0.073 29.702 29.700 0.124 0.000 0.741 163 E HN 0.368 nan 8.360 nan 0.000 0.458 164 S N 0.778 116.502 115.700 0.040 0.000 2.515 164 S HA -0.019 4.452 4.470 0.001 0.000 0.231 164 S C 1.311 175.896 174.600 -0.024 0.000 0.987 164 S CA 0.349 58.553 58.200 0.007 0.000 0.936 164 S CB -0.007 63.129 63.200 -0.107 0.000 0.766 164 S HN 0.252 nan 8.310 nan 0.000 0.528 165 N N 0.837 119.520 118.700 -0.030 0.000 2.353 165 N HA 0.211 4.952 4.740 0.001 0.000 0.185 165 N C -0.030 175.480 175.510 -0.001 0.000 1.098 165 N CA 0.170 53.199 53.050 -0.036 0.000 0.872 165 N CB 0.301 38.754 38.487 -0.057 0.000 0.970 165 N HN 0.398 nan 8.380 nan 0.000 0.467 166 I N 2.030 122.611 120.570 0.019 0.000 2.416 166 I HA 0.026 4.197 4.170 0.001 0.000 0.288 166 I C 0.914 177.048 176.117 0.029 0.000 1.051 166 I CA -0.158 61.160 61.300 0.031 0.000 1.375 166 I CB 0.728 38.752 38.000 0.041 0.000 1.407 166 I HN -0.096 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.216 120.200 0.026 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.414 56.400 0.024 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440