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 3kp5_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEDHISFLEK FINDVNTLTA KLLKDLQTEY GISAEQSHVL NMLSIEALTV DATA SEQUENCE GQITEKQGVN KAAVSRRVKK LLNAELVKLE XXXXXXXXXX KIIKLSNKGK DATA SEQUENCE KYIKERKAIM SHIASDMTSD FDSKEIEKVR QVLEIIDYRI QSYTSKL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.094 176.117 -0.038 0.000 1.063 5 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 5 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 6 E N -0.306 119.853 120.200 -0.068 0.000 2.933 6 E HA 0.189 4.532 4.350 -0.011 0.000 0.175 6 E C 0.013 176.600 176.600 -0.022 0.000 0.932 6 E CA 0.397 56.790 56.400 -0.012 0.000 1.340 6 E CB 0.097 29.792 29.700 -0.009 0.000 1.025 6 E HN 0.479 nan 8.360 nan 0.000 0.461 7 D N 0.091 120.430 120.400 -0.101 0.000 2.324 7 D HA -0.029 4.604 4.640 -0.011 0.000 0.212 7 D C 1.650 177.957 176.300 0.011 0.000 0.984 7 D CA 0.598 54.539 54.000 -0.098 0.000 0.885 7 D CB 0.312 40.969 40.800 -0.238 0.000 0.996 7 D HN 0.145 nan 8.370 nan 0.000 0.505 8 H N 0.145 119.258 119.070 0.071 0.000 2.395 8 H HA -0.015 4.534 4.556 -0.012 0.000 0.299 8 H C 1.925 177.336 175.328 0.138 0.000 1.070 8 H CA 0.680 56.796 56.048 0.114 0.000 1.356 8 H CB -0.013 29.779 29.762 0.051 0.000 1.401 8 H HN 0.240 nan 8.280 nan 0.000 0.524 9 I N 0.590 121.278 120.570 0.196 0.000 2.252 9 I HA -0.176 3.988 4.170 -0.011 0.000 0.245 9 I C 2.247 178.427 176.117 0.105 0.000 1.102 9 I CA 0.920 62.290 61.300 0.117 0.000 1.385 9 I CB -0.898 37.143 38.000 0.068 0.000 1.064 9 I HN 0.070 nan 8.210 nan 0.000 0.414 10 S N 0.850 116.616 115.700 0.110 0.000 2.383 10 S HA -0.161 4.303 4.470 -0.011 0.000 0.227 10 S C 1.889 176.573 174.600 0.140 0.000 1.026 10 S CA 0.909 59.168 58.200 0.098 0.000 0.981 10 S CB -0.509 62.741 63.200 0.084 0.000 0.818 10 S HN 0.414 nan 8.310 nan 0.000 0.472 11 F N 2.252 122.244 119.950 0.071 0.000 2.134 11 F HA -0.033 4.489 4.527 -0.009 0.000 0.299 11 F C 1.839 177.717 175.800 0.130 0.000 1.097 11 F CA 0.825 58.881 58.000 0.094 0.000 1.264 11 F CB -0.580 38.476 39.000 0.094 0.000 1.001 11 F HN 0.106 nan 8.300 nan 0.000 0.479 12 L N 0.809 122.007 121.223 -0.041 0.000 2.046 12 L HA -0.167 4.166 4.340 -0.011 0.000 0.208 12 L C 2.299 179.140 176.870 -0.048 0.000 1.077 12 L CA 1.884 56.661 54.840 -0.105 0.000 0.747 12 L CB -0.926 41.149 42.059 0.026 0.000 0.896 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 E N -0.586 119.608 120.200 -0.010 0.000 2.023 13 E HA -0.327 4.016 4.350 -0.011 0.000 0.196 13 E C 2.168 178.747 176.600 -0.034 0.000 1.003 13 E CA 1.766 58.163 56.400 -0.005 0.000 0.809 13 E CB -0.234 29.474 29.700 0.013 0.000 0.755 13 E HN 0.392 nan 8.360 nan 0.000 0.449 14 K N 0.248 120.620 120.400 -0.048 0.000 2.152 14 K HA -0.194 4.119 4.320 -0.011 0.000 0.206 14 K C 1.984 178.510 176.600 -0.123 0.000 1.048 14 K CA 1.145 57.396 56.287 -0.061 0.000 0.933 14 K CB -0.178 32.315 32.500 -0.012 0.000 0.721 14 K HN 0.071 nan 8.250 nan 0.000 0.447 15 F N 1.198 120.907 119.950 -0.402 0.000 2.163 15 F HA -0.043 4.479 4.527 -0.008 0.000 0.297 15 F C 1.681 177.350 175.800 -0.219 0.000 1.094 15 F CA 1.193 58.939 58.000 -0.424 0.000 1.290 15 F CB 0.004 38.559 39.000 -0.742 0.000 1.017 15 F HN -0.056 nan 8.300 nan 0.000 0.483 16 I N 0.369 120.891 120.570 -0.080 0.000 2.286 16 I HA -0.301 3.862 4.170 -0.011 0.000 0.245 16 I C 1.953 177.981 176.117 -0.149 0.000 1.104 16 I CA 1.561 62.799 61.300 -0.103 0.000 1.397 16 I CB -0.689 37.311 38.000 -0.001 0.000 1.072 16 I HN 0.208 nan 8.210 nan 0.000 0.417 17 N N 0.763 119.395 118.700 -0.113 0.000 2.069 17 N HA -0.208 4.525 4.740 -0.011 0.000 0.191 17 N C 1.319 176.750 175.510 -0.132 0.000 1.031 17 N CA 1.418 54.412 53.050 -0.094 0.000 0.852 17 N CB -0.094 38.357 38.487 -0.061 0.000 1.018 17 N HN 0.284 nan 8.380 nan 0.000 0.423 18 D N 0.511 120.802 120.400 -0.182 0.000 2.144 18 D HA -0.093 4.541 4.640 -0.011 0.000 0.199 18 D C 2.002 178.155 176.300 -0.244 0.000 0.984 18 D CA 0.668 54.549 54.000 -0.198 0.000 0.834 18 D CB -0.356 40.312 40.800 -0.220 0.000 0.955 18 D HN 0.063 nan 8.370 nan 0.000 0.465 19 V N 1.080 120.781 119.914 -0.354 0.000 2.515 19 V HA -0.187 3.927 4.120 -0.011 0.000 0.250 19 V C 1.846 177.826 176.094 -0.190 0.000 1.058 19 V CA 1.404 63.513 62.300 -0.319 0.000 1.064 19 V CB -0.550 31.029 31.823 -0.405 0.000 0.675 19 V HN 0.234 nan 8.190 nan 0.000 0.461 20 N N -0.234 118.371 118.700 -0.157 0.000 2.171 20 N HA -0.129 4.604 4.740 -0.011 0.000 0.184 20 N C 1.811 177.269 175.510 -0.087 0.000 1.021 20 N CA 1.557 54.541 53.050 -0.109 0.000 0.854 20 N CB -0.157 38.280 38.487 -0.083 0.000 0.994 20 N HN 0.410 nan 8.380 nan 0.000 0.426 21 T N 1.611 116.113 114.554 -0.087 0.000 2.788 21 T HA -0.117 4.226 4.350 -0.011 0.000 0.268 21 T C 1.892 176.553 174.700 -0.064 0.000 1.044 21 T CA 0.722 62.783 62.100 -0.065 0.000 1.139 21 T CB -0.227 68.604 68.868 -0.062 0.000 0.867 21 T HN 0.106 nan 8.240 nan 0.000 0.454 22 L N 0.942 122.115 121.223 -0.085 0.000 2.072 22 L HA -0.012 4.321 4.340 -0.011 0.000 0.205 22 L C 2.540 179.371 176.870 -0.064 0.000 1.079 22 L CA 1.773 56.568 54.840 -0.074 0.000 0.752 22 L CB -1.154 40.849 42.059 -0.094 0.000 0.906 22 L HN 0.133 nan 8.230 nan 0.000 0.436 23 T N -0.035 114.474 114.554 -0.076 0.000 2.746 23 T HA -0.175 4.169 4.350 -0.011 0.000 0.267 23 T C 1.903 176.577 174.700 -0.044 0.000 1.039 23 T CA 1.354 63.414 62.100 -0.067 0.000 1.142 23 T CB -0.515 68.301 68.868 -0.087 0.000 0.866 23 T HN 0.541 nan 8.240 nan 0.000 0.444 24 A N 2.028 124.824 122.820 -0.040 0.000 1.859 24 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 24 A C 2.252 179.830 177.584 -0.011 0.000 1.198 24 A CA 1.883 53.908 52.037 -0.020 0.000 0.629 24 A CB -0.540 18.449 19.000 -0.019 0.000 0.830 24 A HN 0.481 nan 8.150 nan 0.000 0.446 25 K N -0.448 119.942 120.400 -0.017 0.000 2.009 25 K HA -0.089 4.224 4.320 -0.011 0.000 0.210 25 K C 1.903 178.499 176.600 -0.006 0.000 1.049 25 K CA 1.556 57.837 56.287 -0.010 0.000 0.929 25 K CB -0.494 31.997 32.500 -0.015 0.000 0.714 25 K HN 0.472 nan 8.250 nan 0.000 0.440 26 L N 0.843 122.057 121.223 -0.014 0.000 2.191 26 L HA -0.144 4.189 4.340 -0.011 0.000 0.212 26 L C 1.924 178.790 176.870 -0.006 0.000 1.103 26 L CA 0.873 55.707 54.840 -0.011 0.000 0.769 26 L CB -0.206 41.840 42.059 -0.022 0.000 0.908 26 L HN 0.200 nan 8.230 nan 0.000 0.438 27 L N -1.041 120.180 121.223 -0.003 0.000 2.640 27 L HA 0.028 4.361 4.340 -0.011 0.000 0.230 27 L C 2.072 178.969 176.870 0.046 0.000 1.123 27 L CA -0.248 54.601 54.840 0.015 0.000 0.900 27 L CB -0.024 42.046 42.059 0.018 0.000 1.146 27 L HN 0.062 nan 8.230 nan 0.000 0.484 28 K N 1.160 121.579 120.400 0.033 0.000 2.044 28 K HA -0.209 4.104 4.320 -0.011 0.000 0.210 28 K C 1.444 178.078 176.600 0.056 0.000 1.049 28 K CA 1.885 58.196 56.287 0.039 0.000 0.927 28 K CB -0.043 32.472 32.500 0.025 0.000 0.713 28 K HN 0.128 nan 8.250 nan 0.000 0.443 29 D N -0.226 120.207 120.400 0.055 0.000 2.078 29 D HA -0.140 4.494 4.640 -0.011 0.000 0.193 29 D C 1.844 178.214 176.300 0.116 0.000 0.990 29 D CA 1.071 55.113 54.000 0.070 0.000 0.827 29 D CB -0.426 40.407 40.800 0.054 0.000 0.975 29 D HN 0.086 nan 8.370 nan 0.000 0.451 30 L N 0.884 122.186 121.223 0.131 0.000 2.021 30 L HA -0.266 4.067 4.340 -0.011 0.000 0.215 30 L C 2.259 179.317 176.870 0.315 0.000 1.074 30 L CA 1.819 56.794 54.840 0.223 0.000 0.760 30 L CB -0.520 41.616 42.059 0.129 0.000 0.889 30 L HN 0.078 nan 8.230 nan 0.000 0.433 31 Q N -1.788 118.143 119.800 0.219 0.000 2.050 31 Q HA -0.211 4.123 4.340 -0.011 0.000 0.202 31 Q C 2.064 178.145 176.000 0.135 0.000 0.980 31 Q CA 2.464 58.353 55.803 0.144 0.000 0.840 31 Q CB -0.263 28.529 28.738 0.090 0.000 0.898 31 Q HN 0.518 nan 8.270 nan 0.000 0.424 32 T N 0.545 115.167 114.554 0.113 0.000 2.746 32 T HA -0.208 4.136 4.350 -0.011 0.000 0.267 32 T C 1.562 176.324 174.700 0.103 0.000 1.039 32 T CA 1.427 63.578 62.100 0.085 0.000 1.142 32 T CB -0.227 68.677 68.868 0.061 0.000 0.866 32 T HN 0.375 nan 8.240 nan 0.000 0.444 33 E N -0.349 119.940 120.200 0.148 0.000 2.209 33 E HA -0.164 4.180 4.350 -0.011 0.000 0.196 33 E C 1.115 177.775 176.600 0.100 0.000 0.993 33 E CA 1.066 57.544 56.400 0.129 0.000 0.819 33 E CB -0.055 29.755 29.700 0.183 0.000 0.745 33 E HN 0.604 nan 8.360 nan 0.000 0.477 34 Y N -1.034 119.278 120.300 0.020 0.000 2.457 34 Y HA 0.227 4.770 4.550 -0.011 0.000 0.263 34 Y C 1.602 177.474 175.900 -0.046 0.000 1.164 34 Y CA 0.597 58.685 58.100 -0.021 0.000 1.274 34 Y CB 1.027 39.437 38.460 -0.082 0.000 1.097 34 Y HN 0.220 nan 8.280 nan 0.000 0.523 35 G N 0.580 109.432 108.800 0.087 0.000 2.212 35 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.266 35 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.266 35 G C 0.492 175.407 174.900 0.026 0.000 0.978 35 G CA 0.223 45.345 45.100 0.037 0.000 0.632 35 G HN 0.296 nan 8.290 nan 0.000 0.537 36 I N 2.009 122.597 120.570 0.030 0.000 2.813 36 I HA 0.296 4.460 4.170 -0.011 0.000 0.287 36 I C 1.372 177.477 176.117 -0.020 0.000 1.196 36 I CA 0.852 62.130 61.300 -0.037 0.000 1.421 36 I CB 0.958 38.860 38.000 -0.162 0.000 1.365 36 I HN 0.467 nan 8.210 nan 0.000 0.591 37 S N 4.342 120.025 115.700 -0.028 0.000 2.681 37 S HA 0.576 5.040 4.470 -0.011 0.000 0.299 37 S C 0.726 175.325 174.600 -0.002 0.000 1.113 37 S CA -0.254 57.942 58.200 -0.007 0.000 1.013 37 S CB 1.816 65.013 63.200 -0.004 0.000 1.076 37 S HN 0.711 nan 8.310 nan 0.000 0.534 38 A N 1.749 124.579 122.820 0.016 0.000 1.849 38 A HA -0.162 4.152 4.320 -0.011 0.000 0.217 38 A C 2.178 179.794 177.584 0.053 0.000 1.202 38 A CA 1.847 53.903 52.037 0.032 0.000 0.629 38 A CB -1.321 17.697 19.000 0.030 0.000 0.834 38 A HN 0.971 nan 8.150 nan 0.000 0.447 39 E N 0.312 120.541 120.200 0.049 0.000 2.130 39 E HA -0.296 4.048 4.350 -0.011 0.000 0.196 39 E C 1.905 178.532 176.600 0.045 0.000 0.998 39 E CA 1.672 58.108 56.400 0.061 0.000 0.806 39 E CB -0.744 28.970 29.700 0.023 0.000 0.738 39 E HN 0.841 nan 8.360 nan 0.000 0.459 40 Q N 0.673 120.479 119.800 0.009 0.000 2.119 40 Q HA -0.069 4.264 4.340 -0.011 0.000 0.201 40 Q C 2.366 178.350 176.000 -0.026 0.000 0.972 40 Q CA 1.435 57.225 55.803 -0.021 0.000 0.847 40 Q CB -0.113 28.596 28.738 -0.048 0.000 0.903 40 Q HN 0.271 nan 8.270 nan 0.000 0.433 41 S N 0.062 115.751 115.700 -0.018 0.000 2.368 41 S HA -0.261 4.202 4.470 -0.011 0.000 0.225 41 S C 1.773 176.450 174.600 0.129 0.000 1.030 41 S CA 1.500 59.703 58.200 0.005 0.000 0.999 41 S CB -0.262 62.977 63.200 0.065 0.000 0.844 41 S HN 0.558 nan 8.310 nan 0.000 0.459 42 H N -0.235 118.843 119.070 0.013 0.000 2.270 42 H HA -0.053 4.497 4.556 -0.011 0.000 0.299 42 H C 2.126 177.462 175.328 0.014 0.000 1.077 42 H CA 1.738 57.797 56.048 0.018 0.000 1.294 42 H CB -0.243 29.524 29.762 0.008 0.000 1.371 42 H HN 0.281 nan 8.280 nan 0.000 0.491 43 V N 1.410 121.387 119.914 0.106 0.000 2.317 43 V HA -0.320 3.793 4.120 -0.011 0.000 0.251 43 V C 2.617 178.745 176.094 0.057 0.000 1.065 43 V CA 1.888 64.194 62.300 0.009 0.000 1.049 43 V CB -0.545 31.261 31.823 -0.029 0.000 0.651 43 V HN 0.466 nan 8.190 nan 0.000 0.450 44 L N 0.054 121.314 121.223 0.061 0.000 2.275 44 L HA -0.142 4.192 4.340 -0.011 0.000 0.215 44 L C 2.218 179.156 176.870 0.114 0.000 1.119 44 L CA 1.762 56.640 54.840 0.064 0.000 0.790 44 L CB -0.608 41.462 42.059 0.018 0.000 0.919 44 L HN 0.469 nan 8.230 nan 0.000 0.443 45 N N -0.051 118.738 118.700 0.149 0.000 2.432 45 N HA -0.077 4.657 4.740 -0.011 0.000 0.174 45 N C 1.816 177.407 175.510 0.136 0.000 1.037 45 N CA 0.465 53.591 53.050 0.127 0.000 0.892 45 N CB 0.102 38.646 38.487 0.095 0.000 1.049 45 N HN 0.093 nan 8.380 nan 0.000 0.442 46 M N -0.125 119.598 119.600 0.205 0.000 2.175 46 M HA 0.033 4.506 4.480 -0.011 0.000 0.264 46 M C 0.964 177.311 176.300 0.078 0.000 1.063 46 M CA 1.183 56.578 55.300 0.159 0.000 1.119 46 M CB 0.078 32.726 32.600 0.081 0.000 1.377 46 M HN 0.160 nan 8.290 nan 0.000 0.415 47 L N -0.885 120.377 121.223 0.065 0.000 2.599 47 L HA -0.028 4.306 4.340 -0.011 0.000 0.230 47 L C 2.206 179.104 176.870 0.047 0.000 1.141 47 L CA 0.059 54.925 54.840 0.043 0.000 0.877 47 L CB -0.293 41.787 42.059 0.034 0.000 1.009 47 L HN 0.271 nan 8.230 nan 0.000 0.447 48 S N 0.347 116.081 115.700 0.057 0.000 2.489 48 S HA -0.035 4.428 4.470 -0.011 0.000 0.228 48 S C 1.769 176.392 174.600 0.039 0.000 0.995 48 S CA 0.643 58.871 58.200 0.048 0.000 0.934 48 S CB 0.054 63.282 63.200 0.047 0.000 0.771 48 S HN 0.558 nan 8.310 nan 0.000 0.522 49 I N -0.924 119.670 120.570 0.040 0.000 3.172 49 I HA 0.371 4.534 4.170 -0.011 0.000 0.278 49 I C 0.149 176.283 176.117 0.029 0.000 1.174 49 I CA -0.104 61.217 61.300 0.034 0.000 1.445 49 I CB 0.011 38.034 38.000 0.038 0.000 1.175 49 I HN 0.227 nan 8.210 nan 0.000 0.447 50 E N 2.054 122.271 120.200 0.028 0.000 2.352 50 E HA 0.624 4.967 4.350 -0.011 0.000 0.280 50 E C -1.183 175.428 176.600 0.019 0.000 0.930 50 E CA -1.037 55.376 56.400 0.022 0.000 0.765 50 E CB 2.030 31.741 29.700 0.019 0.000 1.219 50 E HN 0.148 nan 8.360 nan 0.000 0.434 51 A N 3.662 126.491 122.820 0.016 0.000 2.488 51 A HA 0.466 4.780 4.320 -0.011 0.000 0.249 51 A C -0.418 177.171 177.584 0.008 0.000 1.083 51 A CA 0.006 52.050 52.037 0.013 0.000 0.768 51 A CB 0.054 19.061 19.000 0.012 0.000 1.017 51 A HN 0.571 nan 8.150 nan 0.000 0.496 52 L N 1.300 122.526 121.223 0.005 0.000 2.327 52 L HA 0.563 4.896 4.340 -0.011 0.000 0.258 52 L C 0.226 177.093 176.870 -0.004 0.000 1.024 52 L CA -0.675 54.165 54.840 -0.001 0.000 0.825 52 L CB 2.656 44.712 42.059 -0.004 0.000 1.386 52 L HN 0.684 nan 8.230 nan 0.000 0.417 53 T N -0.365 114.185 114.554 -0.007 0.000 2.945 53 T HA 0.202 4.546 4.350 -0.011 0.000 0.286 53 T C 1.222 175.914 174.700 -0.013 0.000 1.025 53 T CA -0.564 61.532 62.100 -0.008 0.000 1.039 53 T CB 2.155 71.018 68.868 -0.007 0.000 1.068 53 T HN 0.311 nan 8.240 nan 0.000 0.497 54 V N 2.366 122.272 119.914 -0.013 0.000 2.311 54 V HA -0.255 3.859 4.120 -0.011 0.000 0.256 54 V C 2.600 178.683 176.094 -0.019 0.000 1.077 54 V CA 2.665 64.954 62.300 -0.017 0.000 1.067 54 V CB -1.173 30.641 31.823 -0.015 0.000 0.659 54 V HN 1.108 nan 8.190 nan 0.000 0.451 55 G N -1.358 107.433 108.800 -0.015 0.000 2.421 55 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.216 55 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.216 55 G C 1.428 176.318 174.900 -0.018 0.000 1.171 55 G CA 0.914 46.004 45.100 -0.016 0.000 0.775 55 G HN 0.593 nan 8.290 nan 0.000 0.543 56 Q N -0.061 119.730 119.800 -0.016 0.000 2.096 56 Q HA -0.037 4.296 4.340 -0.011 0.000 0.204 56 Q C 2.593 178.579 176.000 -0.024 0.000 0.982 56 Q CA 1.177 56.970 55.803 -0.017 0.000 0.850 56 Q CB -0.266 28.465 28.738 -0.013 0.000 0.901 56 Q HN 0.539 nan 8.270 nan 0.000 0.422 57 I N 0.331 120.882 120.570 -0.030 0.000 2.493 57 I HA -0.211 3.952 4.170 -0.011 0.000 0.254 57 I C 2.009 178.093 176.117 -0.056 0.000 1.160 57 I CA 0.949 62.220 61.300 -0.049 0.000 1.445 57 I CB -0.257 37.713 38.000 -0.051 0.000 1.086 57 I HN 0.198 nan 8.210 nan 0.000 0.433 58 T N 0.001 114.531 114.554 -0.040 0.000 2.851 58 T HA -0.091 4.252 4.350 -0.011 0.000 0.262 58 T C 1.752 176.435 174.700 -0.029 0.000 1.043 58 T CA 1.051 63.130 62.100 -0.035 0.000 1.140 58 T CB -0.050 68.803 68.868 -0.026 0.000 0.872 58 T HN 0.353 nan 8.240 nan 0.000 0.446 59 E N 1.314 121.501 120.200 -0.023 0.000 2.007 59 E HA -0.097 4.246 4.350 -0.011 0.000 0.194 59 E C 1.922 178.513 176.600 -0.015 0.000 0.999 59 E CA 0.988 57.379 56.400 -0.015 0.000 0.811 59 E CB -0.070 29.622 29.700 -0.013 0.000 0.762 59 E HN 0.391 nan 8.360 nan 0.000 0.450 60 K N 0.429 120.818 120.400 -0.019 0.000 2.633 60 K HA -0.158 4.156 4.320 -0.011 0.000 0.193 60 K C 1.595 178.179 176.600 -0.027 0.000 1.033 60 K CA 0.634 56.912 56.287 -0.015 0.000 0.980 60 K CB 0.029 32.520 32.500 -0.015 0.000 0.800 60 K HN 0.165 nan 8.250 nan 0.000 0.493 61 Q N -1.528 118.250 119.800 -0.037 0.000 2.171 61 Q HA 0.062 4.395 4.340 -0.011 0.000 0.250 61 Q C 0.928 176.912 176.000 -0.026 0.000 0.791 61 Q CA 0.538 56.310 55.803 -0.051 0.000 0.950 61 Q CB 1.157 29.835 28.738 -0.102 0.000 1.151 61 Q HN 0.352 nan 8.270 nan 0.000 0.480 62 G N 0.677 109.467 108.800 -0.017 0.000 2.320 62 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.242 62 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.242 62 G C 0.268 175.161 174.900 -0.010 0.000 1.033 62 G CA 0.386 45.481 45.100 -0.008 0.000 0.620 62 G HN 0.384 nan 8.290 nan 0.000 0.517 63 V N -0.031 119.873 119.914 -0.018 0.000 2.924 63 V HA 0.415 4.528 4.120 -0.011 0.000 0.305 63 V C 1.007 177.092 176.094 -0.016 0.000 1.073 63 V CA -0.466 61.825 62.300 -0.016 0.000 1.098 63 V CB 1.143 32.953 31.823 -0.021 0.000 1.000 63 V HN 0.523 nan 8.190 nan 0.000 0.484 64 N N 1.789 120.482 118.700 -0.012 0.000 2.411 64 N HA -0.040 4.693 4.740 -0.011 0.000 0.261 64 N C 1.156 176.658 175.510 -0.013 0.000 1.248 64 N CA 0.036 53.080 53.050 -0.011 0.000 0.885 64 N CB 0.465 38.947 38.487 -0.008 0.000 1.062 64 N HN 0.867 nan 8.380 nan 0.000 0.471 65 K N 3.565 123.957 120.400 -0.013 0.000 2.163 65 K HA -0.300 4.014 4.320 -0.011 0.000 0.210 65 K C 1.698 178.290 176.600 -0.013 0.000 1.048 65 K CA 1.853 58.132 56.287 -0.014 0.000 0.928 65 K CB -0.162 32.330 32.500 -0.012 0.000 0.716 65 K HN 0.709 nan 8.250 nan 0.000 0.459 66 A N 0.872 123.685 122.820 -0.011 0.000 1.849 66 A HA -0.228 4.086 4.320 -0.011 0.000 0.217 66 A C 2.379 179.957 177.584 -0.011 0.000 1.202 66 A CA 2.460 54.491 52.037 -0.010 0.000 0.629 66 A CB -1.264 17.731 19.000 -0.008 0.000 0.834 66 A HN 0.527 nan 8.150 nan 0.000 0.447 67 A N -0.964 121.849 122.820 -0.012 0.000 1.883 67 A HA -0.064 4.249 4.320 -0.011 0.000 0.217 67 A C 2.228 179.801 177.584 -0.017 0.000 1.186 67 A CA 1.989 54.019 52.037 -0.013 0.000 0.624 67 A CB -1.096 17.897 19.000 -0.012 0.000 0.822 67 A HN 0.525 nan 8.150 nan 0.000 0.444 68 V N -0.122 119.779 119.914 -0.021 0.000 2.594 68 V HA -0.191 3.922 4.120 -0.011 0.000 0.253 68 V C 2.664 178.744 176.094 -0.023 0.000 1.069 68 V CA 2.212 64.495 62.300 -0.028 0.000 1.082 68 V CB -0.460 31.343 31.823 -0.032 0.000 0.680 68 V HN 0.579 nan 8.190 nan 0.000 0.469 69 S N -0.991 114.699 115.700 -0.018 0.000 2.406 69 S HA -0.072 4.392 4.470 -0.011 0.000 0.224 69 S C 2.088 176.680 174.600 -0.013 0.000 1.030 69 S CA 0.715 58.906 58.200 -0.014 0.000 0.958 69 S CB -0.227 62.966 63.200 -0.012 0.000 0.811 69 S HN 0.506 nan 8.310 nan 0.000 0.489 70 R N 1.591 122.083 120.500 -0.012 0.000 2.083 70 R HA -0.049 4.284 4.340 -0.011 0.000 0.237 70 R C 1.925 178.218 176.300 -0.012 0.000 1.137 70 R CA 1.363 57.457 56.100 -0.011 0.000 0.951 70 R CB -0.114 30.181 30.300 -0.009 0.000 0.851 70 R HN 0.307 nan 8.270 nan 0.000 0.434 71 R N -0.405 120.086 120.500 -0.015 0.000 2.307 71 R HA 0.012 4.346 4.340 -0.011 0.000 0.199 71 R C 2.009 178.297 176.300 -0.019 0.000 1.000 71 R CA 0.312 56.401 56.100 -0.017 0.000 1.023 71 R CB 0.112 30.400 30.300 -0.020 0.000 0.908 71 R HN 0.104 nan 8.270 nan 0.000 0.473 72 V N 0.892 120.796 119.914 -0.017 0.000 2.599 72 V HA -0.049 4.064 4.120 -0.011 0.000 0.245 72 V C 1.467 177.554 176.094 -0.012 0.000 1.046 72 V CA 1.346 63.636 62.300 -0.016 0.000 1.065 72 V CB 0.071 31.884 31.823 -0.016 0.000 0.703 72 V HN 0.158 nan 8.190 nan 0.000 0.464 73 K N -0.348 120.046 120.400 -0.010 0.000 2.437 73 K HA 0.133 4.447 4.320 -0.011 0.000 0.198 73 K C 1.396 177.992 176.600 -0.008 0.000 1.024 73 K CA 0.020 56.303 56.287 -0.008 0.000 1.148 73 K CB 0.253 32.749 32.500 -0.007 0.000 0.860 73 K HN 0.364 nan 8.250 nan 0.000 0.515 74 K N 0.194 120.588 120.400 -0.010 0.000 2.308 74 K HA 0.154 4.467 4.320 -0.011 0.000 0.197 74 K C 1.677 178.271 176.600 -0.010 0.000 1.049 74 K CA 0.245 56.526 56.287 -0.010 0.000 0.991 74 K CB 0.382 32.874 32.500 -0.012 0.000 0.836 74 K HN 0.031 nan 8.250 nan 0.000 0.500 75 L N 0.756 121.972 121.223 -0.012 0.000 2.341 75 L HA -0.005 4.328 4.340 -0.011 0.000 0.214 75 L C 1.986 178.855 176.870 -0.002 0.000 1.115 75 L CA 0.523 55.356 54.840 -0.011 0.000 0.820 75 L CB -0.103 41.945 42.059 -0.017 0.000 0.944 75 L HN 0.099 nan 8.230 nan 0.000 0.452 76 L N -0.315 120.906 121.223 -0.002 0.000 2.095 76 L HA -0.149 4.185 4.340 -0.011 0.000 0.204 76 L C 2.414 179.285 176.870 0.001 0.000 1.080 76 L CA 1.115 55.955 54.840 0.001 0.000 0.759 76 L CB -0.580 41.479 42.059 -0.001 0.000 0.914 76 L HN 0.396 nan 8.230 nan 0.000 0.439 77 N N 0.694 119.393 118.700 -0.002 0.000 2.272 77 N HA -0.173 4.560 4.740 -0.011 0.000 0.185 77 N C 1.476 176.985 175.510 -0.002 0.000 1.014 77 N CA 1.291 54.340 53.050 -0.002 0.000 0.870 77 N CB 0.215 38.700 38.487 -0.004 0.000 0.975 77 N HN 0.308 nan 8.380 nan 0.000 0.433 78 A N 0.346 123.166 122.820 0.001 0.000 2.275 78 A HA 0.118 4.431 4.320 -0.011 0.000 0.212 78 A C 0.397 177.988 177.584 0.012 0.000 1.201 78 A CA -0.030 52.009 52.037 0.004 0.000 0.843 78 A CB -0.059 18.945 19.000 0.007 0.000 0.873 78 A HN 0.449 nan 8.150 nan 0.000 0.492 79 E N -1.329 118.878 120.200 0.012 0.000 2.360 79 E HA -0.213 4.130 4.350 -0.011 0.000 0.238 79 E C 0.338 176.959 176.600 0.034 0.000 1.186 79 E CA 0.507 56.918 56.400 0.019 0.000 0.719 79 E CB -1.581 28.128 29.700 0.015 0.000 1.236 79 E HN 0.691 nan 8.360 nan 0.000 0.386 80 L N -0.834 120.409 121.223 0.033 0.000 2.556 80 L HA 0.279 4.613 4.340 -0.011 0.000 0.226 80 L C 0.707 177.597 176.870 0.033 0.000 1.089 80 L CA 0.079 54.947 54.840 0.047 0.000 0.864 80 L CB 1.037 43.114 42.059 0.030 0.000 1.067 80 L HN 0.095 nan 8.230 nan 0.000 0.477 81 V N 0.222 120.149 119.914 0.021 0.000 3.159 81 V HA 0.516 4.629 4.120 -0.011 0.000 0.308 81 V C -1.664 174.438 176.094 0.015 0.000 1.190 81 V CA -0.547 61.763 62.300 0.017 0.000 1.037 81 V CB 2.600 34.428 31.823 0.008 0.000 1.060 81 V HN 0.312 nan 8.190 nan 0.000 0.437 82 K N 3.543 123.951 120.400 0.014 0.000 2.532 82 K HA 0.635 4.948 4.320 -0.011 0.000 0.265 82 K C -1.842 174.763 176.600 0.008 0.000 0.948 82 K CA -0.922 55.372 56.287 0.011 0.000 0.842 82 K CB 2.046 34.554 32.500 0.013 0.000 1.392 82 K HN 0.569 nan 8.250 nan 0.000 0.436 83 L N 2.623 123.850 121.223 0.006 0.000 2.380 83 L HA 0.197 4.531 4.340 -0.011 0.000 0.273 83 L C 0.589 177.463 176.870 0.006 0.000 1.138 83 L CA 0.183 55.026 54.840 0.005 0.000 0.832 83 L CB 0.733 42.793 42.059 0.003 0.000 1.124 83 L HN 1.012 nan 8.230 nan 0.000 0.454 96 I N -1.114 119.457 120.570 0.002 0.000 3.480 96 I HA 0.624 4.787 4.170 -0.011 0.000 0.317 96 I C -1.164 174.954 176.117 0.003 0.000 1.262 96 I CA -1.070 60.231 61.300 0.002 0.000 1.007 96 I CB 0.844 38.846 38.000 0.003 0.000 1.293 96 I HN 0.586 nan 8.210 nan 0.000 0.451 97 I N 0.043 120.616 120.570 0.004 0.000 2.476 97 I HA 0.576 4.740 4.170 -0.011 0.000 0.281 97 I C -0.691 175.431 176.117 0.010 0.000 1.040 97 I CA -0.490 60.814 61.300 0.005 0.000 1.094 97 I CB 0.751 38.753 38.000 0.002 0.000 1.219 97 I HN 0.634 nan 8.210 nan 0.000 0.450 98 K N 4.711 125.118 120.400 0.012 0.000 2.632 98 K HA 0.780 5.094 4.320 -0.011 0.000 0.267 98 K C -0.530 176.082 176.600 0.021 0.000 1.028 98 K CA -0.903 55.394 56.287 0.017 0.000 1.045 98 K CB 1.405 33.915 32.500 0.017 0.000 1.400 98 K HN 0.393 nan 8.250 nan 0.000 0.522 99 L N 0.375 121.614 121.223 0.027 0.000 2.319 99 L HA 0.340 4.674 4.340 -0.011 0.000 0.267 99 L C -0.078 176.814 176.870 0.037 0.000 1.011 99 L CA -0.708 54.153 54.840 0.035 0.000 0.818 99 L CB 2.011 44.097 42.059 0.044 0.000 1.316 99 L HN 0.737 nan 8.230 nan 0.000 0.432 100 S N -0.991 114.735 115.700 0.044 0.000 2.621 100 S HA 0.380 4.843 4.470 -0.011 0.000 0.302 100 S C 0.497 175.134 174.600 0.061 0.000 1.093 100 S CA -0.914 57.313 58.200 0.045 0.000 1.017 100 S CB 1.503 64.728 63.200 0.041 0.000 1.077 100 S HN 0.576 nan 8.310 nan 0.000 0.517 101 N N 1.908 120.641 118.700 0.055 0.000 2.069 101 N HA -0.178 4.555 4.740 -0.011 0.000 0.196 101 N C 1.395 176.963 175.510 0.098 0.000 1.024 101 N CA 1.722 54.810 53.050 0.064 0.000 0.869 101 N CB -0.490 38.027 38.487 0.049 0.000 1.035 101 N HN 0.663 nan 8.380 nan 0.000 0.434 102 K N 0.078 120.542 120.400 0.106 0.000 2.147 102 K HA -0.046 4.267 4.320 -0.011 0.000 0.205 102 K C 2.117 178.866 176.600 0.248 0.000 1.049 102 K CA 1.175 57.565 56.287 0.171 0.000 0.936 102 K CB -0.348 32.226 32.500 0.124 0.000 0.722 102 K HN 0.281 nan 8.250 nan 0.000 0.446 103 G N 1.765 110.660 108.800 0.159 0.000 2.403 103 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.216 103 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.216 103 G C 1.443 176.435 174.900 0.153 0.000 1.154 103 G CA 0.461 45.645 45.100 0.140 0.000 0.784 103 G HN 0.210 nan 8.290 nan 0.000 0.538 104 K N 0.417 120.887 120.400 0.118 0.000 1.984 104 K HA 0.030 4.344 4.320 -0.011 0.000 0.209 104 K C 2.543 179.199 176.600 0.093 0.000 1.046 104 K CA 0.971 57.311 56.287 0.088 0.000 0.934 104 K CB -0.150 32.388 32.500 0.063 0.000 0.717 104 K HN 0.068 nan 8.250 nan 0.000 0.438 105 K N 0.085 120.559 120.400 0.123 0.000 2.127 105 K HA -0.256 4.057 4.320 -0.011 0.000 0.208 105 K C 2.161 178.833 176.600 0.121 0.000 1.047 105 K CA 1.753 58.118 56.287 0.129 0.000 0.927 105 K CB -0.362 32.247 32.500 0.182 0.000 0.716 105 K HN 0.211 nan 8.250 nan 0.000 0.450 106 Y N 1.501 121.810 120.300 0.014 0.000 2.089 106 Y HA -0.252 4.292 4.550 -0.011 0.000 0.282 106 Y C 2.141 177.955 175.900 -0.143 0.000 1.139 106 Y CA 1.281 59.242 58.100 -0.232 0.000 1.123 106 Y CB -0.467 37.709 38.460 -0.473 0.000 0.980 106 Y HN -0.119 nan 8.280 nan 0.000 0.493 107 I N 0.865 121.367 120.570 -0.114 0.000 2.194 107 I HA -0.339 3.825 4.170 -0.011 0.000 0.246 107 I C 2.513 178.528 176.117 -0.170 0.000 1.093 107 I CA 1.614 62.822 61.300 -0.152 0.000 1.355 107 I CB -0.619 37.376 38.000 -0.009 0.000 1.046 107 I HN 0.215 nan 8.210 nan 0.000 0.413 108 K N 0.018 120.356 120.400 -0.103 0.000 2.002 108 K HA -0.204 4.109 4.320 -0.011 0.000 0.209 108 K C 2.022 178.553 176.600 -0.116 0.000 1.048 108 K CA 1.773 58.015 56.287 -0.075 0.000 0.930 108 K CB -0.161 32.323 32.500 -0.027 0.000 0.714 108 K HN 0.373 nan 8.250 nan 0.000 0.438 109 E N -0.083 120.028 120.200 -0.149 0.000 2.209 109 E HA -0.225 4.118 4.350 -0.011 0.000 0.196 109 E C 2.078 178.531 176.600 -0.245 0.000 0.993 109 E CA 0.900 57.204 56.400 -0.160 0.000 0.819 109 E CB 0.013 29.639 29.700 -0.123 0.000 0.745 109 E HN 0.203 nan 8.360 nan 0.000 0.477 110 R N 1.378 121.645 120.500 -0.389 0.000 2.062 110 R HA -0.086 4.247 4.340 -0.011 0.000 0.229 110 R C 1.961 178.149 176.300 -0.187 0.000 1.128 110 R CA 1.235 57.116 56.100 -0.365 0.000 0.960 110 R CB 0.133 30.132 30.300 -0.502 0.000 0.855 110 R HN -0.046 nan 8.270 nan 0.000 0.432 111 K N 0.156 120.469 120.400 -0.146 0.000 2.063 111 K HA -0.116 4.198 4.320 -0.011 0.000 0.208 111 K C 2.094 178.661 176.600 -0.055 0.000 1.048 111 K CA 1.481 57.721 56.287 -0.080 0.000 0.928 111 K CB -0.177 32.288 32.500 -0.057 0.000 0.713 111 K HN 0.233 nan 8.250 nan 0.000 0.442 112 A N 1.419 124.202 122.820 -0.062 0.000 1.902 112 A HA -0.152 4.161 4.320 -0.011 0.000 0.217 112 A C 2.110 179.689 177.584 -0.009 0.000 1.181 112 A CA 1.344 53.361 52.037 -0.034 0.000 0.623 112 A CB -0.543 18.430 19.000 -0.046 0.000 0.818 112 A HN 0.189 nan 8.150 nan 0.000 0.443 113 I N -0.802 119.748 120.570 -0.034 0.000 2.439 113 I HA -0.212 3.951 4.170 -0.011 0.000 0.251 113 I C 2.527 178.650 176.117 0.010 0.000 1.139 113 I CA 0.791 62.089 61.300 -0.003 0.000 1.438 113 I CB -0.267 37.712 38.000 -0.035 0.000 1.085 113 I HN 0.289 nan 8.210 nan 0.000 0.427 114 M N 0.382 119.967 119.600 -0.024 0.000 2.077 114 M HA -0.132 4.342 4.480 -0.011 0.000 0.261 114 M C 2.667 178.961 176.300 -0.010 0.000 1.070 114 M CA 1.960 57.245 55.300 -0.026 0.000 1.125 114 M CB -1.363 31.210 32.600 -0.044 0.000 1.339 114 M HN 0.309 nan 8.290 nan 0.000 0.409 115 S N -0.856 114.846 115.700 0.004 0.000 2.515 115 S HA -0.157 4.306 4.470 -0.011 0.000 0.231 115 S C 1.851 176.470 174.600 0.033 0.000 0.987 115 S CA 0.884 59.091 58.200 0.011 0.000 0.936 115 S CB -0.910 62.299 63.200 0.014 0.000 0.766 115 S HN 0.572 nan 8.310 nan 0.000 0.528 116 H N 1.332 120.381 119.070 -0.035 0.000 2.436 116 H HA 0.060 4.610 4.556 -0.011 0.000 0.294 116 H C 1.994 177.300 175.328 -0.036 0.000 1.048 116 H CA 1.480 57.508 56.048 -0.033 0.000 1.353 116 H CB 0.047 29.790 29.762 -0.032 0.000 1.414 116 H HN 0.703 nan 8.280 nan 0.000 0.536 117 I N -1.302 119.154 120.570 -0.189 0.000 2.585 117 I HA 0.185 4.349 4.170 -0.011 0.000 0.254 117 I C 2.620 178.640 176.117 -0.161 0.000 1.129 117 I CA 1.023 62.187 61.300 -0.227 0.000 1.455 117 I CB -0.394 37.536 38.000 -0.117 0.000 1.111 117 I HN 0.062 nan 8.210 nan 0.000 0.433 118 A N 0.822 123.584 122.820 -0.097 0.000 1.917 118 A HA -0.231 4.082 4.320 -0.011 0.000 0.219 118 A C 2.505 180.032 177.584 -0.095 0.000 1.182 118 A CA 2.361 54.359 52.037 -0.066 0.000 0.633 118 A CB -1.260 17.725 19.000 -0.025 0.000 0.819 118 A HN 0.558 nan 8.150 nan 0.000 0.448 119 S N -0.633 115.006 115.700 -0.103 0.000 2.354 119 S HA -0.209 4.254 4.470 -0.011 0.000 0.219 119 S C 1.743 176.245 174.600 -0.164 0.000 1.035 119 S CA 1.610 59.746 58.200 -0.107 0.000 1.037 119 S CB -0.594 62.561 63.200 -0.074 0.000 0.956 119 S HN 0.597 nan 8.310 nan 0.000 0.428 120 D N 1.599 121.873 120.400 -0.210 0.000 2.564 120 D HA -0.219 4.414 4.640 -0.011 0.000 0.209 120 D C 1.807 177.981 176.300 -0.210 0.000 1.075 120 D CA 2.011 55.885 54.000 -0.209 0.000 0.922 120 D CB -0.646 40.010 40.800 -0.241 0.000 1.186 120 D HN 0.666 nan 8.370 nan 0.000 0.487 121 M N -0.216 119.261 119.600 -0.204 0.000 2.814 121 M HA -0.009 4.464 4.480 -0.011 0.000 0.237 121 M C 0.601 176.613 176.300 -0.478 0.000 1.039 121 M CA 1.339 56.496 55.300 -0.238 0.000 1.071 121 M CB -0.432 32.086 32.600 -0.137 0.000 1.501 121 M HN 0.005 nan 8.290 nan 0.000 0.558 122 T N -4.474 109.760 114.554 -0.533 0.000 3.192 122 T HA 0.188 4.531 4.350 -0.011 0.000 0.295 122 T C 1.283 175.645 174.700 -0.563 0.000 0.947 122 T CA 0.135 61.666 62.100 -0.947 0.000 0.916 122 T CB -0.190 68.412 68.868 -0.444 0.000 1.169 122 T HN 0.468 nan 8.240 nan 0.000 0.540 123 S N 2.428 117.922 115.700 -0.343 0.000 2.447 123 S HA -0.116 4.347 4.470 -0.011 0.000 0.233 123 S C 1.420 175.954 174.600 -0.109 0.000 1.006 123 S CA 1.011 59.110 58.200 -0.168 0.000 0.957 123 S CB -0.496 62.630 63.200 -0.123 0.000 0.773 123 S HN 0.717 nan 8.310 nan 0.000 0.507 124 D N -0.069 120.242 120.400 -0.148 0.000 2.424 124 D HA 0.163 4.797 4.640 -0.011 0.000 0.220 124 D C -0.072 176.340 176.300 0.186 0.000 1.150 124 D CA -0.600 53.400 54.000 0.001 0.000 0.831 124 D CB -0.559 40.243 40.800 0.004 0.000 0.981 124 D HN 0.439 nan 8.370 nan 0.000 0.500 125 F N 0.729 120.680 119.950 0.002 0.000 2.370 125 F HA 0.200 4.723 4.527 -0.007 0.000 0.324 125 F C 0.739 176.540 175.800 0.001 0.000 1.116 125 F CA -1.166 56.836 58.000 0.003 0.000 1.123 125 F CB 1.121 40.124 39.000 0.006 0.000 1.238 125 F HN -0.164 nan 8.300 nan 0.000 0.536 126 D N 0.323 120.821 120.400 0.164 0.000 2.359 126 D HA 0.102 4.735 4.640 -0.011 0.000 0.230 126 D C 0.839 177.169 176.300 0.050 0.000 1.118 126 D CA -0.330 53.714 54.000 0.073 0.000 0.844 126 D CB 1.370 42.184 40.800 0.022 0.000 1.059 126 D HN 0.450 nan 8.370 nan 0.000 0.493 127 S N 4.283 120.018 115.700 0.058 0.000 2.392 127 S HA -0.275 4.189 4.470 -0.011 0.000 0.232 127 S C 1.648 176.258 174.600 0.016 0.000 1.041 127 S CA 0.774 59.000 58.200 0.043 0.000 1.026 127 S CB -0.245 62.977 63.200 0.037 0.000 0.845 127 S HN 0.445 nan 8.310 nan 0.000 0.465 128 K N 1.092 121.495 120.400 0.005 0.000 2.062 128 K HA 0.076 4.390 4.320 -0.011 0.000 0.205 128 K C 2.314 178.900 176.600 -0.024 0.000 1.051 128 K CA 1.282 57.564 56.287 -0.008 0.000 0.941 128 K CB -0.401 32.095 32.500 -0.008 0.000 0.719 128 K HN 0.630 nan 8.250 nan 0.000 0.440 129 E N 0.529 120.707 120.200 -0.037 0.000 2.072 129 E HA -0.114 4.229 4.350 -0.011 0.000 0.191 129 E C 1.937 178.490 176.600 -0.080 0.000 0.985 129 E CA 0.622 56.981 56.400 -0.068 0.000 0.801 129 E CB 0.037 29.679 29.700 -0.097 0.000 0.750 129 E HN 0.107 nan 8.360 nan 0.000 0.452 130 I N 1.380 121.909 120.570 -0.068 0.000 2.286 130 I HA -0.212 3.951 4.170 -0.011 0.000 0.248 130 I C 2.147 178.247 176.117 -0.029 0.000 1.115 130 I CA 1.299 62.566 61.300 -0.055 0.000 1.392 130 I CB -1.113 36.888 38.000 0.003 0.000 1.065 130 I HN 0.147 nan 8.210 nan 0.000 0.418 131 E N 0.921 121.111 120.200 -0.017 0.000 2.033 131 E HA -0.284 4.059 4.350 -0.011 0.000 0.199 131 E C 2.257 178.844 176.600 -0.022 0.000 1.011 131 E CA 1.683 58.076 56.400 -0.012 0.000 0.815 131 E CB -0.117 29.578 29.700 -0.008 0.000 0.755 131 E HN 0.360 nan 8.360 nan 0.000 0.451 132 K N 0.719 121.101 120.400 -0.031 0.000 2.063 132 K HA -0.166 4.147 4.320 -0.011 0.000 0.208 132 K C 2.090 178.664 176.600 -0.043 0.000 1.048 132 K CA 1.248 57.513 56.287 -0.036 0.000 0.928 132 K CB -0.073 32.402 32.500 -0.041 0.000 0.713 132 K HN -0.005 nan 8.250 nan 0.000 0.442 133 V N 1.554 121.435 119.914 -0.055 0.000 2.255 133 V HA -0.281 3.833 4.120 -0.011 0.000 0.247 133 V C 2.658 178.725 176.094 -0.045 0.000 1.051 133 V CA 2.325 64.587 62.300 -0.064 0.000 1.018 133 V CB -0.598 31.174 31.823 -0.084 0.000 0.641 133 V HN 0.461 nan 8.190 nan 0.000 0.445 134 R N -0.236 120.246 120.500 -0.029 0.000 2.091 134 R HA -0.207 4.126 4.340 -0.011 0.000 0.238 134 R C 2.389 178.682 176.300 -0.012 0.000 1.136 134 R CA 1.843 57.935 56.100 -0.013 0.000 0.959 134 R CB -0.280 30.020 30.300 0.000 0.000 0.856 134 R HN 0.653 nan 8.270 nan 0.000 0.437 135 Q N -0.157 119.633 119.800 -0.017 0.000 2.077 135 Q HA -0.184 4.150 4.340 -0.011 0.000 0.206 135 Q C 2.228 178.217 176.000 -0.018 0.000 0.989 135 Q CA 2.009 57.801 55.803 -0.018 0.000 0.853 135 Q CB -0.271 28.453 28.738 -0.024 0.000 0.907 135 Q HN 0.261 nan 8.270 nan 0.000 0.418 136 V N 1.560 121.459 119.914 -0.026 0.000 2.261 136 V HA -0.254 3.859 4.120 -0.011 0.000 0.246 136 V C 2.351 178.436 176.094 -0.015 0.000 1.047 136 V CA 1.579 63.862 62.300 -0.027 0.000 1.015 136 V CB -0.609 31.187 31.823 -0.045 0.000 0.642 136 V HN 0.320 nan 8.190 nan 0.000 0.446 137 L N -0.443 120.769 121.223 -0.017 0.000 2.017 137 L HA -0.210 4.124 4.340 -0.011 0.000 0.208 137 L C 2.637 179.520 176.870 0.021 0.000 1.073 137 L CA 1.796 56.634 54.840 -0.005 0.000 0.745 137 L CB -0.688 41.365 42.059 -0.010 0.000 0.894 137 L HN 0.411 nan 8.230 nan 0.000 0.432 138 E N 0.285 120.499 120.200 0.023 0.000 2.097 138 E HA -0.249 4.094 4.350 -0.011 0.000 0.196 138 E C 2.221 178.863 176.600 0.070 0.000 1.000 138 E CA 1.369 57.794 56.400 0.043 0.000 0.804 138 E CB -0.115 29.600 29.700 0.025 0.000 0.740 138 E HN 0.512 nan 8.360 nan 0.000 0.454 139 I N 0.646 121.242 120.570 0.044 0.000 2.394 139 I HA -0.237 3.926 4.170 -0.011 0.000 0.251 139 I C 2.247 178.434 176.117 0.116 0.000 1.136 139 I CA 0.904 62.241 61.300 0.062 0.000 1.425 139 I CB -0.139 37.869 38.000 0.013 0.000 1.079 139 I HN 0.121 nan 8.210 nan 0.000 0.425 140 I N 0.383 120.996 120.570 0.071 0.000 2.500 140 I HA -0.219 3.944 4.170 -0.011 0.000 0.252 140 I C 2.159 178.322 176.117 0.077 0.000 1.142 140 I CA 0.974 62.312 61.300 0.064 0.000 1.451 140 I CB -0.280 37.733 38.000 0.023 0.000 1.093 140 I HN 0.207 nan 8.210 nan 0.000 0.430 141 D N 0.750 121.200 120.400 0.082 0.000 2.084 141 D HA -0.291 4.342 4.640 -0.011 0.000 0.194 141 D C 2.117 178.476 176.300 0.097 0.000 0.990 141 D CA 1.534 55.580 54.000 0.077 0.000 0.826 141 D CB -0.242 40.602 40.800 0.075 0.000 0.971 141 D HN 0.341 nan 8.370 nan 0.000 0.453 142 Y N 1.345 121.658 120.300 0.020 0.000 2.102 142 Y HA -0.248 4.296 4.550 -0.010 0.000 0.280 142 Y C 2.249 178.169 175.900 0.034 0.000 1.178 142 Y CA 2.206 60.321 58.100 0.024 0.000 1.146 142 Y CB -0.167 38.303 38.460 0.017 0.000 0.968 142 Y HN -0.071 nan 8.280 nan 0.000 0.504 143 R N -0.184 120.359 120.500 0.073 0.000 2.115 143 R HA -0.057 4.277 4.340 -0.011 0.000 0.226 143 R C 2.309 178.599 176.300 -0.016 0.000 1.100 143 R CA 1.560 57.658 56.100 -0.005 0.000 0.980 143 R CB -0.322 30.043 30.300 0.109 0.000 0.875 143 R HN 0.420 nan 8.270 nan 0.000 0.445 144 I N 1.077 121.651 120.570 0.007 0.000 2.202 144 I HA -0.290 3.873 4.170 -0.011 0.000 0.242 144 I C 2.355 178.485 176.117 0.023 0.000 1.091 144 I CA 1.459 62.775 61.300 0.027 0.000 1.368 144 I CB -0.254 37.762 38.000 0.026 0.000 1.058 144 I HN 0.232 nan 8.210 nan 0.000 0.410 145 Q N -0.096 119.683 119.800 -0.035 0.000 2.050 145 Q HA -0.226 4.107 4.340 -0.011 0.000 0.202 145 Q C 2.393 178.338 176.000 -0.092 0.000 0.980 145 Q CA 1.989 57.758 55.803 -0.057 0.000 0.840 145 Q CB -0.300 28.390 28.738 -0.081 0.000 0.898 145 Q HN 0.413 nan 8.270 nan 0.000 0.424 146 S N -0.033 115.553 115.700 -0.190 0.000 2.365 146 S HA -0.244 4.219 4.470 -0.011 0.000 0.225 146 S C 1.846 176.399 174.600 -0.079 0.000 1.039 146 S CA 1.351 59.434 58.200 -0.194 0.000 1.033 146 S CB -0.397 62.616 63.200 -0.312 0.000 0.887 146 S HN 0.519 nan 8.310 nan 0.000 0.447 147 Y N 1.883 122.124 120.300 -0.098 0.000 2.293 147 Y HA -0.056 4.487 4.550 -0.011 0.000 0.291 147 Y C 2.480 178.353 175.900 -0.045 0.000 1.137 147 Y CA 2.015 60.082 58.100 -0.055 0.000 1.202 147 Y CB -0.691 37.747 38.460 -0.037 0.000 0.990 147 Y HN 0.302 nan 8.280 nan 0.000 0.537 148 T N -0.938 113.653 114.554 0.060 0.000 2.962 148 T HA -0.149 4.195 4.350 -0.011 0.000 0.270 148 T C 2.060 176.723 174.700 -0.061 0.000 1.088 148 T CA 1.326 63.440 62.100 0.022 0.000 1.127 148 T CB -0.264 68.627 68.868 0.039 0.000 0.883 148 T HN 0.285 nan 8.240 nan 0.000 0.493 149 S N 1.057 116.700 115.700 -0.094 0.000 2.368 149 S HA -0.061 4.403 4.470 -0.011 0.000 0.224 149 S C 1.918 176.450 174.600 -0.114 0.000 1.029 149 S CA 1.002 59.147 58.200 -0.092 0.000 0.988 149 S CB -0.035 63.111 63.200 -0.090 0.000 0.838 149 S HN 0.577 nan 8.310 nan 0.000 0.462 150 K N 0.604 120.895 120.400 -0.180 0.000 1.987 150 K HA 0.075 4.388 4.320 -0.011 0.000 0.222 150 K C 0.499 177.010 176.600 -0.148 0.000 1.029 150 K CA 0.937 57.114 56.287 -0.183 0.000 1.011 150 K CB -0.341 31.991 32.500 -0.281 0.000 0.769 150 K HN 0.298 nan 8.250 nan 0.000 0.444 151 L N 0.000 121.110 121.223 -0.188 0.000 2.949 151 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 151 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 151 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502