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 3fh3_1_A DATA FIRST_RESID 16 DATA SEQUENCE KHAGTXTLEA YXRFSAKLSE AKDEXGTKEY EVFTKELKKL TNAKLAYGDS DATA SEQUENCE NGNIDYDALS SEKREEXKKV SXGLQPYFDK LNGHKSSKEV LTQEEFDRYX DATA SEQUENCE EALXTHEIVR VKTKSTGAIK VEEIPEAYKE RFIKAEQFXE YVDEKV 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.596 176.600 -0.006 0.000 0.988 16 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 16 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 17 H N 1.129 120.203 119.070 0.007 0.000 2.745 17 H HA 0.294 4.877 4.556 0.044 0.000 0.235 17 H C 0.624 175.957 175.328 0.009 0.000 1.815 17 H CA 0.010 56.063 56.048 0.007 0.000 1.321 17 H CB 0.819 30.586 29.762 0.008 0.000 1.716 17 H HN 0.532 nan 8.280 nan 0.000 0.546 18 A N 2.208 125.098 122.820 0.116 0.000 2.015 18 A HA -0.084 4.273 4.320 0.062 0.000 0.219 18 A C 2.499 180.118 177.584 0.057 0.000 1.163 18 A CA 1.259 53.336 52.037 0.065 0.000 0.646 18 A CB -0.505 18.521 19.000 0.042 0.000 0.806 18 A HN 0.730 nan 8.150 nan 0.000 0.448 19 G N -0.231 108.603 108.800 0.057 0.000 2.414 19 G HA2 -0.003 3.994 3.960 0.062 0.000 0.215 19 G HA3 -0.003 3.994 3.960 0.062 0.000 0.215 19 G C 1.286 176.209 174.900 0.038 0.000 1.188 19 G CA 1.505 46.624 45.100 0.032 0.000 0.783 19 G HN 0.740 nan 8.290 nan 0.000 0.537 23 L N 1.400 122.672 121.223 0.082 0.000 2.056 23 L HA 0.004 4.381 4.340 0.062 0.000 0.207 23 L C 2.494 179.455 176.870 0.152 0.000 1.078 23 L CA 1.763 56.669 54.840 0.110 0.000 0.749 23 L CB -0.294 41.806 42.059 0.068 0.000 0.901 23 L HN 0.376 nan 8.230 nan 0.000 0.433 24 E N -0.236 120.030 120.200 0.110 0.000 2.118 24 E HA -0.243 4.144 4.350 0.062 0.000 0.195 24 E C 2.204 178.871 176.600 0.112 0.000 0.992 24 E CA 1.194 57.654 56.400 0.101 0.000 0.804 24 E CB -0.132 29.612 29.700 0.074 0.000 0.741 24 E HN 0.517 nan 8.360 nan 0.000 0.458 25 A N 0.627 123.516 122.820 0.116 0.000 1.933 25 A HA -0.155 4.203 4.320 0.062 0.000 0.218 25 A C 1.184 178.861 177.584 0.155 0.000 1.175 25 A CA 0.810 52.914 52.037 0.111 0.000 0.628 25 A CB -0.485 18.570 19.000 0.092 0.000 0.814 25 A HN 0.317 nan 8.150 nan 0.000 0.444 29 F N 2.687 122.549 119.950 -0.146 0.000 2.102 29 F HA -0.043 4.513 4.527 0.049 0.000 0.298 29 F C 1.970 177.649 175.800 -0.202 0.000 1.105 29 F CA 2.106 59.992 58.000 -0.190 0.000 1.239 29 F CB -0.231 38.585 39.000 -0.307 0.000 0.991 29 F HN -0.148 nan 8.300 nan 0.000 0.474 30 S N 0.856 116.210 115.700 -0.577 0.000 2.353 30 S HA -0.233 4.274 4.470 0.062 0.000 0.222 30 S C 2.378 176.790 174.600 -0.313 0.000 1.035 30 S CA 1.407 59.300 58.200 -0.512 0.000 1.025 30 S CB -1.128 61.944 63.200 -0.212 0.000 0.902 30 S HN 0.597 nan 8.310 nan 0.000 0.440 31 A N 1.501 124.214 122.820 -0.179 0.000 1.892 31 A HA -0.213 4.144 4.320 0.062 0.000 0.218 31 A C 2.031 179.551 177.584 -0.107 0.000 1.188 31 A CA 2.248 54.223 52.037 -0.103 0.000 0.631 31 A CB -0.575 18.393 19.000 -0.052 0.000 0.822 31 A HN 0.398 nan 8.150 nan 0.000 0.447 32 K N -0.634 119.689 120.400 -0.128 0.000 2.103 32 K HA -0.029 4.328 4.320 0.062 0.000 0.204 32 K C 1.720 178.276 176.600 -0.073 0.000 1.052 32 K CA 1.229 57.476 56.287 -0.066 0.000 0.945 32 K CB -0.461 32.035 32.500 -0.006 0.000 0.722 32 K HN 0.333 nan 8.250 nan 0.000 0.443 33 L N 0.316 121.401 121.223 -0.231 0.000 2.093 33 L HA -0.030 4.348 4.340 0.062 0.000 0.208 33 L C 1.807 178.717 176.870 0.067 0.000 1.085 33 L CA 1.775 56.530 54.840 -0.142 0.000 0.755 33 L CB -0.803 40.957 42.059 -0.498 0.000 0.904 33 L HN 0.115 nan 8.230 nan 0.000 0.435 34 S N -0.506 115.181 115.700 -0.023 0.000 2.423 34 S HA -0.151 4.357 4.470 0.062 0.000 0.231 34 S C 1.693 176.261 174.600 -0.054 0.000 1.014 34 S CA 1.008 59.192 58.200 -0.027 0.000 0.965 34 S CB -0.310 62.847 63.200 -0.071 0.000 0.785 34 S HN 0.546 nan 8.310 nan 0.000 0.495 35 E N 1.253 121.442 120.200 -0.019 0.000 2.209 35 E HA -0.144 4.244 4.350 0.062 0.000 0.196 35 E C 2.174 178.774 176.600 -0.000 0.000 0.993 35 E CA 0.835 57.225 56.400 -0.016 0.000 0.819 35 E CB -0.210 29.489 29.700 -0.002 0.000 0.745 35 E HN 0.542 nan 8.360 nan 0.000 0.477 36 A N 1.413 124.276 122.820 0.072 0.000 2.024 36 A HA -0.230 4.128 4.320 0.062 0.000 0.220 36 A C 1.859 179.452 177.584 0.015 0.000 1.164 36 A CA 1.315 53.407 52.037 0.093 0.000 0.643 36 A CB -0.257 18.900 19.000 0.261 0.000 0.806 36 A HN 0.074 nan 8.150 nan 0.000 0.451 37 K N -0.187 120.129 120.400 -0.140 0.000 2.280 37 K HA -0.129 4.228 4.320 0.062 0.000 0.202 37 K C 1.008 177.536 176.600 -0.119 0.000 1.047 37 K CA 1.124 57.262 56.287 -0.248 0.000 0.942 37 K CB -0.132 32.126 32.500 -0.403 0.000 0.739 37 K HN 0.394 nan 8.250 nan 0.000 0.457 38 D N 1.024 121.376 120.400 -0.080 0.000 2.218 38 D HA -0.083 4.595 4.640 0.062 0.000 0.204 38 D C 0.451 176.727 176.300 -0.040 0.000 0.976 38 D CA 1.187 55.154 54.000 -0.054 0.000 0.853 38 D CB 0.189 40.965 40.800 -0.041 0.000 0.939 38 D HN 0.372 nan 8.370 nan 0.000 0.481 42 T N -1.411 113.181 114.554 0.063 0.000 2.951 42 T HA -0.013 4.374 4.350 0.062 0.000 0.268 42 T C 1.901 176.686 174.700 0.142 0.000 1.073 42 T CA 1.645 63.807 62.100 0.104 0.000 1.134 42 T CB -0.108 68.797 68.868 0.061 0.000 0.884 42 T HN 0.298 nan 8.240 nan 0.000 0.479 43 K N 1.317 121.778 120.400 0.102 0.000 2.025 43 K HA -0.004 4.354 4.320 0.062 0.000 0.207 43 K C 2.302 178.972 176.600 0.116 0.000 1.049 43 K CA 1.619 57.962 56.287 0.092 0.000 0.933 43 K CB -0.549 31.991 32.500 0.067 0.000 0.714 43 K HN 0.657 nan 8.250 nan 0.000 0.438 44 E N -0.172 120.113 120.200 0.142 0.000 2.106 44 E HA -0.197 4.191 4.350 0.062 0.000 0.192 44 E C 1.993 178.717 176.600 0.207 0.000 0.984 44 E CA 0.715 57.227 56.400 0.188 0.000 0.806 44 E CB -0.135 29.676 29.700 0.186 0.000 0.750 44 E HN 0.267 nan 8.360 nan 0.000 0.458 45 Y N 1.589 121.941 120.300 0.088 0.000 2.224 45 Y HA -0.166 4.420 4.550 0.059 0.000 0.289 45 Y C 1.795 177.742 175.900 0.079 0.000 1.146 45 Y CA 2.029 60.196 58.100 0.111 0.000 1.182 45 Y CB 0.036 38.542 38.460 0.078 0.000 0.983 45 Y HN 0.079 nan 8.280 nan 0.000 0.524 46 E N -0.930 119.320 120.200 0.083 0.000 2.106 46 E HA -0.159 4.228 4.350 0.062 0.000 0.192 46 E C 2.247 178.778 176.600 -0.116 0.000 0.984 46 E CA 1.369 57.741 56.400 -0.046 0.000 0.806 46 E CB -0.172 29.549 29.700 0.035 0.000 0.750 46 E HN 0.308 nan 8.360 nan 0.000 0.458 47 V N 1.090 120.968 119.914 -0.060 0.000 2.295 47 V HA -0.248 3.909 4.120 0.062 0.000 0.246 47 V C 1.968 177.899 176.094 -0.271 0.000 1.049 47 V CA 1.729 63.972 62.300 -0.096 0.000 1.024 47 V CB -0.507 31.325 31.823 0.015 0.000 0.648 47 V HN 0.262 nan 8.190 nan 0.000 0.447 48 F N 2.316 121.900 119.950 -0.610 0.000 2.043 48 F HA -0.303 4.262 4.527 0.062 0.000 0.297 48 F C 2.722 178.181 175.800 -0.568 0.000 1.121 48 F CA 2.620 60.086 58.000 -0.889 0.000 1.199 48 F CB -1.114 37.412 39.000 -0.790 0.000 0.968 48 F HN 0.332 nan 8.300 nan 0.000 0.478 49 T N -1.496 112.590 114.554 -0.780 0.000 2.833 49 T HA -0.231 4.157 4.350 0.062 0.000 0.269 49 T C 2.103 176.535 174.700 -0.447 0.000 1.054 49 T CA 1.516 63.163 62.100 -0.755 0.000 1.135 49 T CB -0.672 67.810 68.868 -0.644 0.000 0.869 49 T HN 0.442 nan 8.240 nan 0.000 0.466 50 K N 0.961 121.167 120.400 -0.324 0.000 2.032 50 K HA -0.174 4.184 4.320 0.062 0.000 0.209 50 K C 2.386 178.875 176.600 -0.184 0.000 1.048 50 K CA 1.497 57.666 56.287 -0.197 0.000 0.927 50 K CB -0.105 32.317 32.500 -0.130 0.000 0.712 50 K HN 0.286 nan 8.250 nan 0.000 0.441 51 E N 0.873 120.935 120.200 -0.231 0.000 2.072 51 E HA -0.185 4.203 4.350 0.062 0.000 0.191 51 E C 2.064 178.550 176.600 -0.190 0.000 0.985 51 E CA 0.753 57.048 56.400 -0.175 0.000 0.801 51 E CB -0.250 29.352 29.700 -0.165 0.000 0.750 51 E HN 0.250 nan 8.360 nan 0.000 0.452 52 L N 1.653 122.658 121.223 -0.364 0.000 2.079 52 L HA -0.182 4.195 4.340 0.062 0.000 0.210 52 L C 2.227 179.020 176.870 -0.128 0.000 1.081 52 L CA 1.703 56.369 54.840 -0.290 0.000 0.752 52 L CB -0.338 41.383 42.059 -0.563 0.000 0.896 52 L HN -0.094 nan 8.230 nan 0.000 0.433 53 K N 0.004 120.322 120.400 -0.137 0.000 2.103 53 K HA -0.189 4.168 4.320 0.062 0.000 0.207 53 K C 2.011 178.596 176.600 -0.025 0.000 1.048 53 K CA 1.595 57.847 56.287 -0.058 0.000 0.930 53 K CB -0.096 32.369 32.500 -0.059 0.000 0.716 53 K HN 0.343 nan 8.250 nan 0.000 0.444 54 K N -0.201 120.184 120.400 -0.025 0.000 2.057 54 K HA -0.154 4.204 4.320 0.062 0.000 0.207 54 K C 1.948 178.575 176.600 0.045 0.000 1.049 54 K CA 1.449 57.745 56.287 0.014 0.000 0.931 54 K CB -0.296 32.215 32.500 0.019 0.000 0.714 54 K HN 0.077 nan 8.250 nan 0.000 0.440 55 L N 1.347 122.600 121.223 0.049 0.000 2.027 55 L HA -0.161 4.216 4.340 0.062 0.000 0.206 55 L C 2.396 179.305 176.870 0.065 0.000 1.074 55 L CA 2.225 57.120 54.840 0.091 0.000 0.745 55 L CB -1.027 41.111 42.059 0.132 0.000 0.898 55 L HN 0.351 nan 8.230 nan 0.000 0.433 56 T N -3.220 111.350 114.554 0.027 0.000 2.821 56 T HA -0.143 4.245 4.350 0.062 0.000 0.267 56 T C 1.836 176.528 174.700 -0.012 0.000 1.046 56 T CA 1.316 63.409 62.100 -0.013 0.000 1.139 56 T CB -0.684 68.154 68.868 -0.050 0.000 0.871 56 T HN 0.318 nan 8.240 nan 0.000 0.454 57 N N 2.168 120.868 118.700 0.001 0.000 2.223 57 N HA 0.083 4.860 4.740 0.062 0.000 0.185 57 N C 2.125 177.635 175.510 -0.001 0.000 1.016 57 N CA 1.376 54.420 53.050 -0.010 0.000 0.863 57 N CB -0.676 37.809 38.487 -0.002 0.000 0.983 57 N HN 0.670 nan 8.380 nan 0.000 0.429 58 A N 1.210 124.068 122.820 0.064 0.000 1.929 58 A HA -0.066 4.291 4.320 0.062 0.000 0.216 58 A C 2.108 179.757 177.584 0.108 0.000 1.176 58 A CA 1.018 53.152 52.037 0.162 0.000 0.628 58 A CB -0.184 18.951 19.000 0.226 0.000 0.816 58 A HN 0.197 nan 8.150 nan 0.000 0.444 59 K N -0.124 120.302 120.400 0.043 0.000 2.057 59 K HA -0.045 4.312 4.320 0.062 0.000 0.207 59 K C 1.845 178.420 176.600 -0.042 0.000 1.049 59 K CA 1.282 57.569 56.287 -0.001 0.000 0.931 59 K CB -0.443 32.046 32.500 -0.019 0.000 0.714 59 K HN 0.458 nan 8.250 nan 0.000 0.440 60 L N 0.615 121.802 121.223 -0.061 0.000 1.989 60 L HA -0.244 4.134 4.340 0.062 0.000 0.211 60 L C 2.664 179.447 176.870 -0.144 0.000 1.071 60 L CA 1.540 56.326 54.840 -0.090 0.000 0.749 60 L CB -0.691 41.317 42.059 -0.085 0.000 0.890 60 L HN 0.229 nan 8.230 nan 0.000 0.431 61 A N -1.191 121.490 122.820 -0.231 0.000 1.897 61 A HA -0.158 4.200 4.320 0.062 0.000 0.215 61 A C 1.678 178.944 177.584 -0.529 0.000 1.181 61 A CA 1.445 53.190 52.037 -0.486 0.000 0.620 61 A CB -0.421 18.094 19.000 -0.808 0.000 0.821 61 A HN 0.473 nan 8.150 nan 0.000 0.443 62 Y N -0.819 119.445 120.300 -0.061 0.000 2.426 62 Y HA 0.347 4.936 4.550 0.064 0.000 0.249 62 Y C 1.631 177.466 175.900 -0.108 0.000 1.103 62 Y CA -0.743 57.307 58.100 -0.083 0.000 1.256 62 Y CB -0.381 38.021 38.460 -0.097 0.000 1.208 62 Y HN 0.252 nan 8.280 nan 0.000 0.519 63 G N 1.242 110.048 108.800 0.010 0.000 2.594 63 G HA2 0.217 4.215 3.960 0.062 0.000 0.243 63 G HA3 0.217 4.215 3.960 0.062 0.000 0.243 63 G C -0.055 174.821 174.900 -0.040 0.000 1.229 63 G CA -0.189 44.890 45.100 -0.035 0.000 0.843 63 G HN 0.230 nan 8.290 nan 0.000 0.578 64 D N -1.099 119.269 120.400 -0.053 0.000 2.348 64 D HA 0.022 4.699 4.640 0.062 0.000 0.272 64 D C 1.944 178.219 176.300 -0.042 0.000 1.237 64 D CA 0.354 54.326 54.000 -0.047 0.000 1.042 64 D CB -0.355 40.412 40.800 -0.056 0.000 1.117 64 D HN 0.364 nan 8.370 nan 0.000 0.548 65 S N -1.845 113.832 115.700 -0.038 0.000 2.547 65 S HA -0.105 4.403 4.470 0.062 0.000 0.235 65 S C 0.647 175.229 174.600 -0.031 0.000 0.980 65 S CA 0.617 58.798 58.200 -0.032 0.000 0.941 65 S CB -0.946 62.237 63.200 -0.028 0.000 0.763 65 S HN 0.547 nan 8.310 nan 0.000 0.532 66 N N 0.293 118.973 118.700 -0.034 0.000 2.200 66 N HA 0.391 5.169 4.740 0.062 0.000 0.224 66 N C 0.803 176.293 175.510 -0.033 0.000 1.179 66 N CA 0.113 53.145 53.050 -0.030 0.000 0.877 66 N CB 0.867 39.338 38.487 -0.027 0.000 1.072 66 N HN 0.470 nan 8.380 nan 0.000 0.519 67 G N 0.968 109.744 108.800 -0.040 0.000 2.168 67 G HA2 -0.311 3.686 3.960 0.062 0.000 0.263 67 G HA3 -0.311 3.686 3.960 0.062 0.000 0.263 67 G C -0.331 174.543 174.900 -0.043 0.000 0.977 67 G CA -0.038 45.037 45.100 -0.043 0.000 0.659 67 G HN 0.389 nan 8.290 nan 0.000 0.533 68 N N -0.261 118.409 118.700 -0.050 0.000 2.499 68 N HA 0.593 5.371 4.740 0.062 0.000 0.281 68 N C 0.067 175.499 175.510 -0.130 0.000 1.098 68 N CA -0.275 52.736 53.050 -0.065 0.000 0.979 68 N CB 1.132 39.589 38.487 -0.051 0.000 1.121 68 N HN 0.281 nan 8.380 nan 0.000 0.466 69 I N 0.794 121.216 120.570 -0.247 0.000 2.359 69 I HA 0.093 4.301 4.170 0.062 0.000 0.294 69 I C -0.107 175.689 176.117 -0.535 0.000 0.987 69 I CA -0.585 60.450 61.300 -0.442 0.000 1.225 69 I CB 1.248 38.796 38.000 -0.752 0.000 1.366 69 I HN 0.468 nan 8.210 nan 0.000 0.466 70 D N 5.965 126.167 120.400 -0.329 0.000 2.508 70 D HA 0.042 4.720 4.640 0.062 0.000 0.224 70 D C 0.800 176.981 176.300 -0.197 0.000 1.171 70 D CA 0.050 53.923 54.000 -0.212 0.000 1.006 70 D CB 0.196 40.925 40.800 -0.119 0.000 1.073 70 D HN 0.329 nan 8.370 nan 0.000 0.513 71 Y N 1.058 121.335 120.300 -0.038 0.000 2.241 71 Y HA -0.196 4.391 4.550 0.063 0.000 0.286 71 Y C 1.949 177.826 175.900 -0.038 0.000 1.166 71 Y CA 1.098 59.169 58.100 -0.049 0.000 1.203 71 Y CB -0.094 38.346 38.460 -0.034 0.000 0.977 71 Y HN 0.342 nan 8.280 nan 0.000 0.529 72 D N -0.628 119.847 120.400 0.124 0.000 2.264 72 D HA -0.086 4.592 4.640 0.062 0.000 0.208 72 D C 2.002 178.330 176.300 0.046 0.000 0.966 72 D CA 1.179 55.235 54.000 0.093 0.000 0.864 72 D CB -0.280 40.599 40.800 0.132 0.000 0.933 72 D HN 0.354 nan 8.370 nan 0.000 0.499 73 A N -0.084 122.743 122.820 0.012 0.000 2.238 73 A HA 0.137 4.495 4.320 0.062 0.000 0.208 73 A C 0.992 178.552 177.584 -0.040 0.000 1.177 73 A CA -0.040 51.992 52.037 -0.008 0.000 0.804 73 A CB -0.179 18.812 19.000 -0.015 0.000 0.823 73 A HN 0.127 nan 8.150 nan 0.000 0.482 74 L N 0.857 122.042 121.223 -0.065 0.000 2.418 74 L HA 0.265 4.643 4.340 0.062 0.000 0.265 74 L C 1.199 178.035 176.870 -0.057 0.000 1.143 74 L CA -0.468 54.303 54.840 -0.115 0.000 0.809 74 L CB 1.090 43.053 42.059 -0.160 0.000 1.124 74 L HN 0.358 nan 8.230 nan 0.000 0.456 75 S N 0.134 115.799 115.700 -0.059 0.000 2.569 75 S HA -0.051 4.457 4.470 0.062 0.000 0.274 75 S C 1.295 175.882 174.600 -0.021 0.000 1.353 75 S CA -0.124 58.059 58.200 -0.028 0.000 1.023 75 S CB 0.907 64.095 63.200 -0.021 0.000 0.876 75 S HN 0.768 nan 8.310 nan 0.000 0.540 76 S N 1.459 117.154 115.700 -0.008 0.000 2.402 76 S HA -0.203 4.305 4.470 0.062 0.000 0.233 76 S C 1.294 175.891 174.600 -0.004 0.000 1.030 76 S CA 1.470 59.667 58.200 -0.004 0.000 1.003 76 S CB -0.745 62.455 63.200 -0.000 0.000 0.813 76 S HN 0.832 nan 8.310 nan 0.000 0.477 77 E N 1.602 121.799 120.200 -0.005 0.000 2.042 77 E HA 0.116 4.503 4.350 0.062 0.000 0.189 77 E C 2.080 178.677 176.600 -0.005 0.000 0.974 77 E CA 0.989 57.389 56.400 -0.000 0.000 0.806 77 E CB -0.330 29.372 29.700 0.005 0.000 0.769 77 E HN 0.455 nan 8.360 nan 0.000 0.451 78 K N 1.208 121.596 120.400 -0.020 0.000 2.063 78 K HA -0.127 4.230 4.320 0.062 0.000 0.208 78 K C 2.093 178.674 176.600 -0.031 0.000 1.048 78 K CA 1.474 57.735 56.287 -0.042 0.000 0.928 78 K CB -0.077 32.355 32.500 -0.112 0.000 0.713 78 K HN -0.036 nan 8.250 nan 0.000 0.442 79 R N 0.114 120.601 120.500 -0.020 0.000 2.083 79 R HA -0.181 4.196 4.340 0.062 0.000 0.237 79 R C 1.989 178.290 176.300 0.002 0.000 1.137 79 R CA 1.968 58.080 56.100 0.019 0.000 0.951 79 R CB -0.272 30.042 30.300 0.024 0.000 0.851 79 R HN 0.214 nan 8.270 nan 0.000 0.434 80 E N 1.139 121.337 120.200 -0.004 0.000 2.077 80 E HA -0.157 4.231 4.350 0.062 0.000 0.193 80 E C 0.502 177.104 176.600 0.004 0.000 0.989 80 E CA 1.190 57.587 56.400 -0.005 0.000 0.800 80 E CB -0.159 29.541 29.700 0.001 0.000 0.746 80 E HN 0.404 nan 8.360 nan 0.000 0.452 84 K N 1.315 121.723 120.400 0.012 0.000 2.063 84 K HA -0.065 4.293 4.320 0.062 0.000 0.208 84 K C 1.850 178.494 176.600 0.072 0.000 1.048 84 K CA 1.821 58.139 56.287 0.051 0.000 0.928 84 K CB -0.047 32.483 32.500 0.050 0.000 0.713 84 K HN -0.006 nan 8.250 nan 0.000 0.442 85 V N 1.252 121.204 119.914 0.063 0.000 2.282 85 V HA -0.227 3.930 4.120 0.062 0.000 0.249 85 V C 1.330 177.489 176.094 0.108 0.000 1.057 85 V CA 1.306 63.655 62.300 0.081 0.000 1.032 85 V CB -0.258 31.613 31.823 0.079 0.000 0.645 85 V HN 0.232 nan 8.190 nan 0.000 0.447 89 L N 0.769 122.151 121.223 0.266 0.000 2.375 89 L HA 0.173 4.550 4.340 0.062 0.000 0.215 89 L C 2.659 179.698 176.870 0.281 0.000 1.108 89 L CA 0.860 55.856 54.840 0.260 0.000 0.830 89 L CB 0.108 42.253 42.059 0.144 0.000 0.959 89 L HN 0.204 nan 8.230 nan 0.000 0.457 90 Q N 0.874 120.896 119.800 0.370 0.000 2.112 90 Q HA -0.183 4.194 4.340 0.062 0.000 0.206 90 Q C -0.677 175.498 176.000 0.292 0.000 0.987 90 Q CA 2.163 58.226 55.803 0.432 0.000 0.858 90 Q CB -1.199 27.832 28.738 0.487 0.000 0.905 90 Q HN 0.246 nan 8.270 nan 0.000 0.420 91 P HA -0.148 nan 4.420 nan 0.000 0.216 91 P C 0.586 177.749 177.300 -0.228 0.000 1.150 91 P CA 1.330 64.370 63.100 -0.099 0.000 0.837 91 P CB -0.212 31.324 31.700 -0.273 0.000 0.786 92 Y N -2.093 118.147 120.300 -0.100 0.000 2.163 92 Y HA -0.151 4.438 4.550 0.064 0.000 0.288 92 Y C 2.250 177.991 175.900 -0.265 0.000 1.136 92 Y CA 1.082 59.001 58.100 -0.302 0.000 1.147 92 Y CB -1.462 36.714 38.460 -0.473 0.000 0.987 92 Y HN -0.138 nan 8.280 nan 0.000 0.509 93 F N 0.486 120.540 119.950 0.173 0.000 2.102 93 F HA -0.218 4.345 4.527 0.060 0.000 0.298 93 F C 2.099 177.934 175.800 0.058 0.000 1.105 93 F CA 1.250 59.323 58.000 0.122 0.000 1.239 93 F CB -0.940 38.166 39.000 0.176 0.000 0.991 93 F HN 0.068 nan 8.300 nan 0.000 0.474 94 D N 0.131 120.691 120.400 0.266 0.000 2.123 94 D HA -0.204 4.474 4.640 0.062 0.000 0.196 94 D C 2.207 178.540 176.300 0.054 0.000 0.992 94 D CA 1.433 55.542 54.000 0.181 0.000 0.833 94 D CB -0.386 40.517 40.800 0.171 0.000 0.954 94 D HN 0.282 nan 8.370 nan 0.000 0.455 95 K N 0.619 121.016 120.400 -0.004 0.000 2.025 95 K HA -0.045 4.312 4.320 0.062 0.000 0.207 95 K C 2.166 178.731 176.600 -0.059 0.000 1.049 95 K CA 0.701 56.955 56.287 -0.054 0.000 0.933 95 K CB -0.159 32.276 32.500 -0.107 0.000 0.714 95 K HN 0.076 nan 8.250 nan 0.000 0.438 96 L N 1.126 122.320 121.223 -0.049 0.000 2.362 96 L HA -0.068 4.309 4.340 0.062 0.000 0.219 96 L C 1.308 178.151 176.870 -0.046 0.000 1.134 96 L CA 0.433 55.249 54.840 -0.039 0.000 0.807 96 L CB -0.307 41.743 42.059 -0.013 0.000 0.927 96 L HN 0.225 nan 8.230 nan 0.000 0.447 97 N N 0.316 118.961 118.700 -0.091 0.000 2.336 97 N HA 0.054 4.832 4.740 0.062 0.000 0.189 97 N C 1.290 176.522 175.510 -0.465 0.000 1.113 97 N CA 0.867 53.749 53.050 -0.279 0.000 0.858 97 N CB 0.610 38.875 38.487 -0.370 0.000 0.970 97 N HN 0.311 nan 8.380 nan 0.000 0.471 98 G N 0.562 109.221 108.800 -0.236 0.000 2.176 98 G HA2 -0.265 3.732 3.960 0.062 0.000 0.252 98 G HA3 -0.265 3.732 3.960 0.062 0.000 0.252 98 G C -0.308 174.563 174.900 -0.048 0.000 1.024 98 G CA 0.223 45.240 45.100 -0.139 0.000 0.755 98 G HN 0.555 nan 8.290 nan 0.000 0.507 99 H N -0.399 118.674 119.070 0.005 0.000 2.595 99 H HA 0.537 5.131 4.556 0.063 0.000 0.346 99 H C 0.617 175.934 175.328 -0.019 0.000 1.181 99 H CA -1.075 54.969 56.048 -0.007 0.000 1.242 99 H CB 1.057 30.822 29.762 0.006 0.000 1.652 99 H HN 0.163 nan 8.280 nan 0.000 0.548 100 K N 0.627 121.087 120.400 0.101 0.000 2.336 100 K HA 0.025 4.382 4.320 0.062 0.000 0.262 100 K C 0.226 176.843 176.600 0.028 0.000 0.992 100 K CA -0.123 56.177 56.287 0.022 0.000 0.927 100 K CB 0.528 33.012 32.500 -0.026 0.000 0.956 100 K HN 0.355 nan 8.250 nan 0.000 0.495 101 S N 1.149 116.843 115.700 -0.010 0.000 2.443 101 S HA -0.010 4.498 4.470 0.062 0.000 0.284 101 S C 1.327 175.921 174.600 -0.009 0.000 1.206 101 S CA -0.354 57.839 58.200 -0.012 0.000 1.074 101 S CB 0.233 63.392 63.200 -0.067 0.000 0.963 101 S HN 0.639 nan 8.310 nan 0.000 0.501 102 S N 5.102 120.847 115.700 0.074 0.000 2.382 102 S HA -0.164 4.343 4.470 0.062 0.000 0.228 102 S C 1.741 176.366 174.600 0.042 0.000 1.027 102 S CA 1.124 59.384 58.200 0.100 0.000 0.991 102 S CB -0.451 62.906 63.200 0.262 0.000 0.823 102 S HN 0.822 nan 8.310 nan 0.000 0.469 103 K N 1.184 121.489 120.400 -0.157 0.000 2.280 103 K HA -0.109 4.249 4.320 0.062 0.000 0.202 103 K C 1.921 178.301 176.600 -0.368 0.000 1.047 103 K CA 1.493 57.342 56.287 -0.730 0.000 0.942 103 K CB -0.060 31.959 32.500 -0.800 0.000 0.739 103 K HN 0.637 nan 8.250 nan 0.000 0.457 104 E N -0.650 119.436 120.200 -0.191 0.000 2.127 104 E HA -0.062 4.326 4.350 0.062 0.000 0.191 104 E C 1.822 178.367 176.600 -0.091 0.000 0.964 104 E CA 0.622 56.944 56.400 -0.131 0.000 0.832 104 E CB 0.349 29.989 29.700 -0.101 0.000 0.790 104 E HN 0.035 nan 8.360 nan 0.000 0.465 105 V N 1.910 121.775 119.914 -0.081 0.000 2.548 105 V HA -0.082 4.075 4.120 0.062 0.000 0.249 105 V C 1.228 177.289 176.094 -0.056 0.000 1.055 105 V CA 0.895 63.149 62.300 -0.077 0.000 1.065 105 V CB -0.395 31.363 31.823 -0.108 0.000 0.681 105 V HN 0.127 nan 8.190 nan 0.000 0.462 106 L N 0.643 121.855 121.223 -0.019 0.000 2.379 106 L HA 0.373 4.750 4.340 0.062 0.000 0.269 106 L C 0.925 177.843 176.870 0.080 0.000 1.084 106 L CA -0.380 54.495 54.840 0.057 0.000 0.802 106 L CB 1.124 43.290 42.059 0.178 0.000 1.175 106 L HN 0.231 nan 8.230 nan 0.000 0.448 107 T N -2.128 112.496 114.554 0.116 0.000 2.802 107 T HA -0.024 4.364 4.350 0.062 0.000 0.305 107 T C 0.812 175.605 174.700 0.154 0.000 1.053 107 T CA -0.209 61.956 62.100 0.107 0.000 1.058 107 T CB 1.046 69.980 68.868 0.109 0.000 0.988 107 T HN 0.754 nan 8.240 nan 0.000 0.539 108 Q N 0.204 120.076 119.800 0.120 0.000 2.077 108 Q HA -0.249 4.129 4.340 0.062 0.000 0.206 108 Q C 2.209 178.325 176.000 0.193 0.000 0.989 108 Q CA 2.110 58.006 55.803 0.156 0.000 0.853 108 Q CB -0.258 28.540 28.738 0.099 0.000 0.907 108 Q HN 0.933 nan 8.270 nan 0.000 0.418 109 E N 0.302 120.585 120.200 0.138 0.000 2.049 109 E HA -0.277 4.110 4.350 0.062 0.000 0.198 109 E C 1.700 178.393 176.600 0.156 0.000 1.007 109 E CA 1.860 58.329 56.400 0.115 0.000 0.809 109 E CB -0.126 29.625 29.700 0.084 0.000 0.749 109 E HN 0.521 nan 8.360 nan 0.000 0.450 110 E N -0.565 119.776 120.200 0.236 0.000 2.153 110 E HA -0.164 4.223 4.350 0.062 0.000 0.194 110 E C 1.867 178.731 176.600 0.439 0.000 0.988 110 E CA 0.944 57.575 56.400 0.386 0.000 0.811 110 E CB -0.258 29.712 29.700 0.449 0.000 0.746 110 E HN 0.290 nan 8.360 nan 0.000 0.466 111 F N 1.936 122.020 119.950 0.223 0.000 2.186 111 F HA -0.163 4.401 4.527 0.062 0.000 0.299 111 F C 1.840 177.773 175.800 0.221 0.000 1.090 111 F CA 1.733 59.877 58.000 0.240 0.000 1.307 111 F CB -0.169 38.925 39.000 0.157 0.000 1.019 111 F HN -0.085 nan 8.300 nan 0.000 0.489 112 D N -0.337 120.129 120.400 0.109 0.000 2.097 112 D HA -0.171 4.507 4.640 0.062 0.000 0.195 112 D C 2.339 178.594 176.300 -0.076 0.000 0.989 112 D CA 1.444 55.425 54.000 -0.030 0.000 0.827 112 D CB -0.074 40.741 40.800 0.025 0.000 0.966 112 D HN 0.186 nan 8.370 nan 0.000 0.456 113 R N -1.127 119.339 120.500 -0.057 0.000 2.120 113 R HA -0.117 4.260 4.340 0.062 0.000 0.234 113 R C 0.798 177.057 176.300 -0.068 0.000 1.123 113 R CA 0.451 56.413 56.100 -0.230 0.000 0.975 113 R CB -0.386 29.537 30.300 -0.629 0.000 0.866 113 R HN 0.286 nan 8.270 nan 0.000 0.446 117 A N 2.263 125.065 122.820 -0.030 0.000 1.902 117 A HA 0.030 4.387 4.320 0.062 0.000 0.217 117 A C 1.596 179.202 177.584 0.036 0.000 1.181 117 A CA 0.840 52.913 52.037 0.059 0.000 0.623 117 A CB -0.670 18.467 19.000 0.228 0.000 0.818 117 A HN 0.123 nan 8.150 nan 0.000 0.443 121 H N 1.554 120.724 119.070 0.165 0.000 2.319 121 H HA -0.017 4.576 4.556 0.062 0.000 0.299 121 H C 2.091 177.510 175.328 0.152 0.000 1.092 121 H CA 2.352 58.536 56.048 0.226 0.000 1.302 121 H CB 0.153 30.009 29.762 0.156 0.000 1.373 121 H HN 0.526 nan 8.280 nan 0.000 0.497 122 E N 0.241 120.594 120.200 0.255 0.000 2.077 122 E HA -0.115 4.272 4.350 0.062 0.000 0.193 122 E C 2.583 179.208 176.600 0.041 0.000 0.989 122 E CA 1.077 57.579 56.400 0.171 0.000 0.800 122 E CB -0.054 29.812 29.700 0.277 0.000 0.746 122 E HN 0.491 nan 8.360 nan 0.000 0.452 123 I N 0.350 120.956 120.570 0.060 0.000 2.208 123 I HA -0.277 3.931 4.170 0.062 0.000 0.245 123 I C 2.288 178.266 176.117 -0.231 0.000 1.097 123 I CA 0.810 62.064 61.300 -0.078 0.000 1.363 123 I CB -0.152 37.827 38.000 -0.035 0.000 1.051 123 I HN 0.090 nan 8.210 nan 0.000 0.413 124 V N 0.714 120.508 119.914 -0.201 0.000 2.626 124 V HA -0.228 3.929 4.120 0.062 0.000 0.252 124 V C 2.487 178.407 176.094 -0.290 0.000 1.067 124 V CA 1.633 63.748 62.300 -0.308 0.000 1.081 124 V CB -0.762 30.886 31.823 -0.292 0.000 0.686 124 V HN 0.374 nan 8.190 nan 0.000 0.468 125 R N -0.612 119.756 120.500 -0.219 0.000 2.115 125 R HA -0.099 4.279 4.340 0.062 0.000 0.230 125 R C 2.213 178.426 176.300 -0.145 0.000 1.111 125 R CA 1.202 57.201 56.100 -0.169 0.000 0.976 125 R CB -0.422 29.823 30.300 -0.093 0.000 0.870 125 R HN 0.406 nan 8.270 nan 0.000 0.445 126 V N 1.463 121.286 119.914 -0.153 0.000 2.270 126 V HA -0.225 3.933 4.120 0.062 0.000 0.245 126 V C 2.103 178.102 176.094 -0.158 0.000 1.043 126 V CA 1.598 63.813 62.300 -0.141 0.000 1.014 126 V CB -0.298 31.437 31.823 -0.147 0.000 0.645 126 V HN 0.180 nan 8.190 nan 0.000 0.447 127 K N 0.811 121.074 120.400 -0.230 0.000 2.147 127 K HA -0.125 4.233 4.320 0.062 0.000 0.205 127 K C 2.085 178.591 176.600 -0.156 0.000 1.049 127 K CA 1.908 58.063 56.287 -0.220 0.000 0.936 127 K CB -1.056 31.223 32.500 -0.368 0.000 0.722 127 K HN 0.718 nan 8.250 nan 0.000 0.446 128 T N -2.189 112.261 114.554 -0.172 0.000 3.060 128 T HA 0.152 4.539 4.350 0.062 0.000 0.249 128 T C 0.500 175.137 174.700 -0.104 0.000 1.079 128 T CA -0.285 61.733 62.100 -0.138 0.000 1.013 128 T CB -0.017 68.746 68.868 -0.175 0.000 0.975 128 T HN 0.122 nan 8.240 nan 0.000 0.518 129 K N 1.619 121.958 120.400 -0.101 0.000 3.035 129 K HA -0.154 4.203 4.320 0.062 0.000 0.262 129 K C -0.339 176.222 176.600 -0.065 0.000 1.024 129 K CA 0.766 57.008 56.287 -0.075 0.000 0.748 129 K CB -1.963 30.502 32.500 -0.058 0.000 1.247 129 K HN 0.782 nan 8.250 nan 0.000 0.482 130 S N -1.558 114.096 115.700 -0.077 0.000 2.502 130 S HA 0.390 4.898 4.470 0.062 0.000 0.304 130 S C 0.810 175.385 174.600 -0.043 0.000 1.097 130 S CA -0.131 58.034 58.200 -0.059 0.000 1.045 130 S CB 1.947 65.105 63.200 -0.070 0.000 1.019 130 S HN 0.221 nan 8.310 nan 0.000 0.481 131 T N 0.606 115.149 114.554 -0.019 0.000 3.044 131 T HA 0.335 4.723 4.350 0.062 0.000 0.250 131 T C 1.041 175.754 174.700 0.021 0.000 1.081 131 T CA 0.399 62.501 62.100 0.002 0.000 1.040 131 T CB -0.392 68.478 68.868 0.004 0.000 0.962 131 T HN 0.824 nan 8.240 nan 0.000 0.506 132 G N 1.221 110.029 108.800 0.013 0.000 2.666 132 G HA2 0.566 4.563 3.960 0.062 0.000 0.207 132 G HA3 0.566 4.563 3.960 0.062 0.000 0.207 132 G C -0.053 174.874 174.900 0.045 0.000 1.481 132 G CA -0.527 44.590 45.100 0.028 0.000 1.071 132 G HN 0.607 nan 8.290 nan 0.000 0.572 133 A N -0.275 122.575 122.820 0.049 0.000 2.395 133 A HA 0.499 4.857 4.320 0.062 0.000 0.286 133 A C 0.445 178.051 177.584 0.037 0.000 1.193 133 A CA -0.359 51.721 52.037 0.072 0.000 0.852 133 A CB -0.666 18.378 19.000 0.073 0.000 1.118 133 A HN 0.449 nan 8.150 nan 0.000 0.524 134 I N 2.948 123.531 120.570 0.022 0.000 2.845 134 I HA -0.024 4.184 4.170 0.062 0.000 0.296 134 I C 0.765 176.855 176.117 -0.044 0.000 1.216 134 I CA 0.822 62.071 61.300 -0.085 0.000 1.438 134 I CB 0.417 38.264 38.000 -0.254 0.000 1.342 134 I HN 0.625 nan 8.210 nan 0.000 0.577 135 K N 5.350 125.700 120.400 -0.084 0.000 2.358 135 K HA 0.361 4.718 4.320 0.062 0.000 0.260 135 K C 0.287 176.841 176.600 -0.076 0.000 0.956 135 K CA -0.755 55.510 56.287 -0.037 0.000 0.834 135 K CB 2.004 34.492 32.500 -0.021 0.000 1.102 135 K HN 0.325 nan 8.250 nan 0.000 0.431 136 V N 2.399 122.297 119.914 -0.026 0.000 2.688 136 V HA -0.266 3.891 4.120 0.062 0.000 0.256 136 V C 1.878 177.953 176.094 -0.033 0.000 1.084 136 V CA 1.877 64.157 62.300 -0.033 0.000 1.103 136 V CB -1.082 30.788 31.823 0.079 0.000 0.688 136 V HN 0.806 nan 8.190 nan 0.000 0.480 137 E N 0.570 120.757 120.200 -0.020 0.000 2.085 137 E HA -0.286 4.101 4.350 0.062 0.000 0.194 137 E C 2.161 178.742 176.600 -0.031 0.000 0.994 137 E CA 1.546 57.937 56.400 -0.016 0.000 0.801 137 E CB -0.204 29.490 29.700 -0.010 0.000 0.743 137 E HN 0.686 nan 8.360 nan 0.000 0.453 138 E N 0.536 120.704 120.200 -0.054 0.000 2.358 138 E HA -0.024 4.363 4.350 0.062 0.000 0.195 138 E C 0.116 176.672 176.600 -0.075 0.000 1.010 138 E CA -0.101 56.262 56.400 -0.062 0.000 0.856 138 E CB 0.208 29.864 29.700 -0.074 0.000 0.795 138 E HN 0.184 nan 8.360 nan 0.000 0.504 139 I N 3.126 123.638 120.570 -0.098 0.000 2.533 139 I HA 0.071 4.279 4.170 0.062 0.000 0.284 139 I C -2.067 174.051 176.117 0.002 0.000 1.109 139 I CA -1.907 59.337 61.300 -0.094 0.000 1.412 139 I CB 0.347 38.258 38.000 -0.148 0.000 1.396 139 I HN -0.129 nan 8.210 nan 0.000 0.543 140 P HA -0.037 nan 4.420 nan 0.000 0.267 140 P C 0.628 177.990 177.300 0.104 0.000 1.200 140 P CA -0.050 63.114 63.100 0.106 0.000 0.772 140 P CB 0.595 32.415 31.700 0.200 0.000 0.855 141 E N 2.326 122.551 120.200 0.041 0.000 2.204 141 E HA -0.220 4.167 4.350 0.062 0.000 0.195 141 E C 1.614 178.191 176.600 -0.038 0.000 0.990 141 E CA 1.076 57.482 56.400 0.010 0.000 0.821 141 E CB -0.255 29.442 29.700 -0.005 0.000 0.750 141 E HN 0.492 nan 8.360 nan 0.000 0.477 142 A N -0.239 122.511 122.820 -0.118 0.000 2.125 142 A HA -0.150 4.207 4.320 0.062 0.000 0.219 142 A C 1.023 178.336 177.584 -0.452 0.000 1.156 142 A CA 1.040 52.873 52.037 -0.341 0.000 0.671 142 A CB -0.353 18.321 19.000 -0.543 0.000 0.794 142 A HN 0.423 nan 8.150 nan 0.000 0.459 143 Y N -1.570 118.741 120.300 0.017 0.000 2.500 143 Y HA 0.222 4.810 4.550 0.064 0.000 0.246 143 Y C 1.952 177.900 175.900 0.080 0.000 1.146 143 Y CA -0.205 57.919 58.100 0.041 0.000 1.230 143 Y CB 0.369 38.838 38.460 0.016 0.000 1.214 143 Y HN 0.122 nan 8.280 nan 0.000 0.526 144 K N 0.512 121.007 120.400 0.157 0.000 2.025 144 K HA -0.143 4.214 4.320 0.062 0.000 0.207 144 K C 1.648 178.359 176.600 0.185 0.000 1.049 144 K CA 1.468 57.850 56.287 0.159 0.000 0.933 144 K CB 0.068 32.623 32.500 0.092 0.000 0.714 144 K HN 0.176 nan 8.250 nan 0.000 0.438 145 E N 0.562 120.832 120.200 0.116 0.000 2.072 145 E HA -0.168 4.219 4.350 0.062 0.000 0.191 145 E C 2.037 178.702 176.600 0.108 0.000 0.985 145 E CA 0.958 57.413 56.400 0.092 0.000 0.801 145 E CB -0.116 29.611 29.700 0.045 0.000 0.750 145 E HN 0.210 nan 8.360 nan 0.000 0.452 146 R N -0.254 120.320 120.500 0.124 0.000 2.083 146 R HA -0.166 4.212 4.340 0.062 0.000 0.237 146 R C 2.342 178.748 176.300 0.175 0.000 1.137 146 R CA 1.396 57.575 56.100 0.131 0.000 0.951 146 R CB -0.402 29.989 30.300 0.153 0.000 0.851 146 R HN 0.126 nan 8.270 nan 0.000 0.434 147 F N 1.102 121.112 119.950 0.099 0.000 2.075 147 F HA -0.177 4.387 4.527 0.062 0.000 0.297 147 F C 1.907 177.765 175.800 0.095 0.000 1.113 147 F CA 1.653 59.711 58.000 0.096 0.000 1.218 147 F CB -0.359 38.687 39.000 0.076 0.000 0.984 147 F HN -0.030 nan 8.300 nan 0.000 0.472 148 I N 0.289 120.909 120.570 0.082 0.000 2.151 148 I HA -0.370 3.838 4.170 0.062 0.000 0.243 148 I C 2.405 178.483 176.117 -0.066 0.000 1.080 148 I CA 1.780 63.069 61.300 -0.020 0.000 1.339 148 I CB -0.536 37.517 38.000 0.088 0.000 1.039 148 I HN 0.132 nan 8.210 nan 0.000 0.409 149 K N 0.650 121.044 120.400 -0.010 0.000 2.026 149 K HA -0.137 4.220 4.320 0.062 0.000 0.208 149 K C 2.269 178.877 176.600 0.013 0.000 1.048 149 K CA 1.494 57.785 56.287 0.006 0.000 0.929 149 K CB -0.303 32.204 32.500 0.012 0.000 0.713 149 K HN 0.324 nan 8.250 nan 0.000 0.439 150 A N 1.246 124.053 122.820 -0.021 0.000 1.908 150 A HA -0.277 4.080 4.320 0.062 0.000 0.218 150 A C 2.067 179.642 177.584 -0.016 0.000 1.181 150 A CA 1.985 54.031 52.037 0.014 0.000 0.627 150 A CB -0.521 18.487 19.000 0.014 0.000 0.818 150 A HN 0.453 nan 8.150 nan 0.000 0.445 151 E N -0.536 119.531 120.200 -0.220 0.000 2.072 151 E HA -0.248 4.139 4.350 0.062 0.000 0.191 151 E C 2.169 178.741 176.600 -0.047 0.000 0.985 151 E CA 1.362 57.639 56.400 -0.205 0.000 0.801 151 E CB -0.182 29.279 29.700 -0.399 0.000 0.750 151 E HN 0.746 nan 8.360 nan 0.000 0.452 152 Q N -0.285 119.505 119.800 -0.016 0.000 2.061 152 Q HA -0.137 4.241 4.340 0.062 0.000 0.204 152 Q C 0.791 176.850 176.000 0.098 0.000 0.984 152 Q CA 1.168 56.992 55.803 0.035 0.000 0.846 152 Q CB -0.240 28.519 28.738 0.035 0.000 0.902 152 Q HN 0.229 nan 8.270 nan 0.000 0.421 156 Y N 2.641 122.792 120.300 -0.249 0.000 2.200 156 Y HA -0.140 4.448 4.550 0.062 0.000 0.290 156 Y C 2.019 177.683 175.900 -0.392 0.000 1.137 156 Y CA 1.793 59.712 58.100 -0.303 0.000 1.163 156 Y CB -0.129 38.122 38.460 -0.348 0.000 0.988 156 Y HN -0.111 nan 8.280 nan 0.000 0.518 157 V N 0.882 120.374 119.914 -0.703 0.000 2.358 157 V HA -0.259 3.899 4.120 0.062 0.000 0.246 157 V C 2.202 177.947 176.094 -0.581 0.000 1.047 157 V CA 2.202 64.006 62.300 -0.827 0.000 1.035 157 V CB -0.834 30.394 31.823 -0.991 0.000 0.658 157 V HN 0.457 nan 8.190 nan 0.000 0.452 158 D N 0.337 120.491 120.400 -0.411 0.000 2.123 158 D HA -0.258 4.419 4.640 0.062 0.000 0.196 158 D C 2.200 178.307 176.300 -0.321 0.000 0.992 158 D CA 1.830 55.637 54.000 -0.322 0.000 0.833 158 D CB -0.150 40.528 40.800 -0.204 0.000 0.954 158 D HN 0.560 nan 8.370 nan 0.000 0.455 159 E N -0.427 119.598 120.200 -0.292 0.000 2.204 159 E HA -0.139 4.249 4.350 0.062 0.000 0.194 159 E C 1.606 178.044 176.600 -0.270 0.000 0.989 159 E CA 0.691 56.948 56.400 -0.237 0.000 0.824 159 E CB 0.134 29.728 29.700 -0.176 0.000 0.756 159 E HN 0.229 nan 8.360 nan 0.000 0.477 160 K N 0.350 120.526 120.400 -0.374 0.000 2.459 160 K HA 0.028 4.385 4.320 0.062 0.000 0.193 160 K C 0.769 177.214 176.600 -0.259 0.000 1.030 160 K CA 0.422 56.508 56.287 -0.335 0.000 1.026 160 K CB 0.909 33.136 32.500 -0.455 0.000 0.809 160 K HN 0.092 nan 8.250 nan 0.000 0.504 161 V N 0.000 119.745 119.914 -0.281 0.000 2.409 161 V HA 0.000 4.157 4.120 0.062 0.000 0.244 161 V CA 0.000 62.163 62.300 -0.229 0.000 1.235 161 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556