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 2q4f_1_B DATA FIRST_RESID 3 DATA SEQUENCE AAALRDQLTA LLSSMFSQGL VDEQFQQLQM LQDXXXXPGF VSEVVTLFCD DATA SEQUENCE DADRIINEIA TLLEQPVVNF DKVDAYVHQL KGSSASVGAQ KVKFTCMQFR DATA SEQUENCE QFCQDKSRDG CLMALAVVRN DFYDLRNKFQ TMLQLEQQIQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.592 177.584 0.014 0.000 1.274 3 A CA 0.000 52.044 52.037 0.012 0.000 0.836 3 A CB 0.000 19.006 19.000 0.010 0.000 0.831 4 A N -0.018 122.809 122.820 0.012 0.000 1.901 4 A HA -0.001 4.319 4.320 0.000 0.000 0.227 4 A C 2.526 180.118 177.584 0.014 0.000 1.551 4 A CA 4.291 56.335 52.037 0.012 0.000 0.769 4 A CB -1.643 17.363 19.000 0.010 0.000 0.845 4 A HN 2.549 nan 8.150 nan 0.000 0.481 5 A N -1.058 121.770 122.820 0.013 0.000 1.903 5 A HA -0.147 4.173 4.320 0.000 0.000 0.219 5 A C 2.274 179.868 177.584 0.017 0.000 1.191 5 A CA 1.993 54.038 52.037 0.014 0.000 0.638 5 A CB -0.800 18.207 19.000 0.012 0.000 0.823 5 A HN 0.593 nan 8.150 nan 0.000 0.451 6 L N -1.327 119.906 121.223 0.018 0.000 2.012 6 L HA -0.234 4.106 4.340 0.000 0.000 0.210 6 L C 2.936 179.822 176.870 0.027 0.000 1.073 6 L CA 1.794 56.647 54.840 0.022 0.000 0.748 6 L CB -0.497 41.574 42.059 0.021 0.000 0.891 6 L HN 0.378 nan 8.230 nan 0.000 0.431 7 R N -0.175 120.340 120.500 0.025 0.000 2.081 7 R HA -0.215 4.125 4.340 0.000 0.000 0.235 7 R C 1.952 178.270 176.300 0.031 0.000 1.131 7 R CA 1.874 57.992 56.100 0.029 0.000 0.960 7 R CB -0.523 29.792 30.300 0.024 0.000 0.856 7 R HN 0.387 nan 8.270 nan 0.000 0.436 8 D N 0.600 121.015 120.400 0.026 0.000 2.103 8 D HA -0.211 4.429 4.640 0.000 0.000 0.190 8 D C 1.889 178.207 176.300 0.031 0.000 0.997 8 D CA 1.696 55.712 54.000 0.026 0.000 0.833 8 D CB 0.057 40.869 40.800 0.021 0.000 0.961 8 D HN 0.198 nan 8.370 nan 0.000 0.447 9 Q N -0.628 119.189 119.800 0.029 0.000 2.029 9 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 9 Q C 2.364 178.389 176.000 0.043 0.000 0.999 9 Q CA 1.539 57.361 55.803 0.031 0.000 0.857 9 Q CB -0.426 28.328 28.738 0.027 0.000 0.926 9 Q HN 0.362 nan 8.270 nan 0.000 0.415 10 L N 0.708 121.961 121.223 0.050 0.000 2.013 10 L HA -0.219 4.121 4.340 0.000 0.000 0.212 10 L C 2.202 179.119 176.870 0.079 0.000 1.073 10 L CA 2.169 57.051 54.840 0.070 0.000 0.753 10 L CB -0.938 41.164 42.059 0.072 0.000 0.890 10 L HN 0.173 nan 8.230 nan 0.000 0.432 11 T N -0.027 114.565 114.554 0.064 0.000 2.635 11 T HA -0.259 4.091 4.350 0.000 0.000 0.267 11 T C 1.805 176.546 174.700 0.068 0.000 1.040 11 T CA 1.774 63.913 62.100 0.065 0.000 1.156 11 T CB -0.658 68.237 68.868 0.046 0.000 0.863 11 T HN 0.568 nan 8.240 nan 0.000 0.430 12 A N 0.271 123.123 122.820 0.053 0.000 2.121 12 A HA 0.105 4.425 4.320 0.000 0.000 0.218 12 A C 2.160 179.774 177.584 0.051 0.000 1.154 12 A CA 0.898 52.964 52.037 0.048 0.000 0.679 12 A CB -0.526 18.494 19.000 0.034 0.000 0.795 12 A HN 0.431 nan 8.150 nan 0.000 0.458 13 L N -0.726 120.533 121.223 0.059 0.000 2.071 13 L HA 0.086 4.426 4.340 0.000 0.000 0.201 13 L C 2.210 179.122 176.870 0.071 0.000 1.076 13 L CA 1.428 56.298 54.840 0.050 0.000 0.755 13 L CB -0.420 41.671 42.059 0.053 0.000 0.915 13 L HN 0.329 nan 8.230 nan 0.000 0.445 14 L N -0.854 120.446 121.223 0.129 0.000 2.127 14 L HA -0.205 4.135 4.340 0.000 0.000 0.211 14 L C 2.700 179.737 176.870 0.277 0.000 1.089 14 L CA 1.450 56.427 54.840 0.228 0.000 0.757 14 L CB -0.645 41.600 42.059 0.311 0.000 0.899 14 L HN 0.378 nan 8.230 nan 0.000 0.434 15 S N -1.228 114.583 115.700 0.185 0.000 2.387 15 S HA -0.182 4.288 4.470 0.000 0.000 0.226 15 S C 2.269 176.951 174.600 0.137 0.000 1.026 15 S CA 1.553 59.854 58.200 0.169 0.000 0.972 15 S CB -0.067 63.192 63.200 0.100 0.000 0.814 15 S HN 0.414 nan 8.310 nan 0.000 0.477 16 S N 0.515 116.265 115.700 0.084 0.000 2.383 16 S HA 0.015 4.485 4.470 0.000 0.000 0.227 16 S C 1.859 176.466 174.600 0.011 0.000 1.026 16 S CA 1.244 59.469 58.200 0.043 0.000 0.981 16 S CB -0.340 62.869 63.200 0.016 0.000 0.818 16 S HN 0.603 nan 8.310 nan 0.000 0.472 17 M N -0.651 118.935 119.600 -0.024 0.000 2.319 17 M HA 0.103 4.583 4.480 0.000 0.000 0.265 17 M C 1.378 177.571 176.300 -0.179 0.000 1.068 17 M CA 1.096 56.300 55.300 -0.160 0.000 1.118 17 M CB -0.322 32.113 32.600 -0.275 0.000 1.395 17 M HN 0.266 nan 8.290 nan 0.000 0.435 18 F N -0.062 119.888 119.950 0.000 0.000 2.512 18 F HA -0.016 4.511 4.527 -0.000 0.000 0.296 18 F C 2.808 178.619 175.800 0.019 0.000 1.110 18 F CA 1.033 59.048 58.000 0.024 0.000 1.446 18 F CB -0.241 38.795 39.000 0.059 0.000 1.092 18 F HN 0.132 nan 8.300 nan 0.000 0.554 19 S N -0.212 115.591 115.700 0.171 0.000 2.395 19 S HA -0.139 4.331 4.470 0.000 0.000 0.225 19 S C 1.458 176.100 174.600 0.070 0.000 1.027 19 S CA 0.914 59.180 58.200 0.111 0.000 0.965 19 S CB -0.167 63.081 63.200 0.081 0.000 0.812 19 S HN 0.462 nan 8.310 nan 0.000 0.482 20 Q N 0.308 120.127 119.800 0.032 0.000 2.211 20 Q HA 0.388 4.728 4.340 0.000 0.000 0.231 20 Q C 0.881 176.884 176.000 0.005 0.000 0.865 20 Q CA 0.200 56.013 55.803 0.018 0.000 0.997 20 Q CB 0.321 29.056 28.738 -0.004 0.000 1.101 20 Q HN 0.641 nan 8.270 nan 0.000 0.468 21 G N 0.737 109.547 108.800 0.015 0.000 2.233 21 G HA2 -0.310 3.650 3.960 0.000 0.000 0.270 21 G HA3 -0.310 3.650 3.960 0.000 0.000 0.270 21 G C 0.575 175.393 174.900 -0.136 0.000 1.011 21 G CA 0.367 45.464 45.100 -0.006 0.000 0.762 21 G HN 0.362 nan 8.290 nan 0.000 0.511 22 L N -0.586 120.510 121.223 -0.212 0.000 2.046 22 L HA 0.147 4.487 4.340 0.000 0.000 0.208 22 L C 1.878 178.481 176.870 -0.446 0.000 1.077 22 L CA 2.241 56.889 54.840 -0.320 0.000 0.747 22 L CB -0.610 41.228 42.059 -0.368 0.000 0.896 22 L HN 0.753 nan 8.230 nan 0.000 0.432 23 V N -3.561 116.011 119.914 -0.570 0.000 2.914 23 V HA 0.772 4.892 4.120 0.000 0.000 0.314 23 V C -0.844 175.025 176.094 -0.374 0.000 1.084 23 V CA -1.080 60.851 62.300 -0.616 0.000 0.963 23 V CB 1.951 33.157 31.823 -1.028 0.000 1.025 23 V HN 0.231 nan 8.190 nan 0.000 0.432 24 D N 1.204 121.561 120.400 -0.071 0.000 2.666 24 D HA 0.327 4.967 4.640 0.000 0.000 0.252 24 D C 1.140 177.649 176.300 0.349 0.000 1.143 24 D CA 0.047 54.148 54.000 0.168 0.000 1.096 24 D CB 0.406 41.253 40.800 0.077 0.000 1.260 24 D HN 0.625 nan 8.370 nan 0.000 0.633 25 E N -0.275 120.090 120.200 0.275 0.000 2.130 25 E HA -0.297 4.053 4.350 0.000 0.000 0.196 25 E C 1.310 178.015 176.600 0.176 0.000 0.998 25 E CA 1.349 57.880 56.400 0.219 0.000 0.806 25 E CB -0.470 29.309 29.700 0.131 0.000 0.738 25 E HN 0.421 nan 8.360 nan 0.000 0.459 26 Q N -0.196 119.692 119.800 0.146 0.000 2.226 26 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 26 Q C 1.926 178.021 176.000 0.157 0.000 0.975 26 Q CA 0.986 56.854 55.803 0.108 0.000 0.866 26 Q CB -0.652 28.124 28.738 0.062 0.000 0.915 26 Q HN 0.399 nan 8.270 nan 0.000 0.440 27 F N 1.876 121.860 119.950 0.056 0.000 2.128 27 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 27 F C 2.485 178.371 175.800 0.144 0.000 1.100 27 F CA 1.679 59.721 58.000 0.071 0.000 1.260 27 F CB -0.406 38.623 39.000 0.049 0.000 1.009 27 F HN 0.109 nan 8.300 nan 0.000 0.476 28 Q N -0.139 119.753 119.800 0.153 0.000 2.152 28 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 28 Q C 2.051 178.023 176.000 -0.047 0.000 0.985 28 Q CA 1.814 57.642 55.803 0.041 0.000 0.863 28 Q CB -0.197 28.638 28.738 0.161 0.000 0.904 28 Q HN 0.454 nan 8.270 nan 0.000 0.422 29 Q N 0.331 120.134 119.800 0.005 0.000 2.084 29 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 29 Q C 2.211 178.205 176.000 -0.011 0.000 0.978 29 Q CA 1.090 56.895 55.803 0.004 0.000 0.844 29 Q CB -0.418 28.339 28.738 0.032 0.000 0.898 29 Q HN 0.403 nan 8.270 nan 0.000 0.426 30 L N 1.313 122.516 121.223 -0.034 0.000 2.042 30 L HA -0.192 4.148 4.340 0.000 0.000 0.210 30 L C 1.944 178.796 176.870 -0.030 0.000 1.076 30 L CA 1.606 56.449 54.840 0.006 0.000 0.749 30 L CB -0.291 41.731 42.059 -0.061 0.000 0.893 30 L HN 0.216 nan 8.230 nan 0.000 0.432 31 Q N -1.226 118.464 119.800 -0.184 0.000 2.594 31 Q HA -0.113 4.227 4.340 0.000 0.000 0.219 31 Q C 1.242 177.206 176.000 -0.059 0.000 0.980 31 Q CA 0.840 56.550 55.803 -0.155 0.000 0.962 31 Q CB -0.006 28.586 28.738 -0.244 0.000 0.987 31 Q HN 0.626 nan 8.270 nan 0.000 0.553 32 M N -2.178 117.406 119.600 -0.027 0.000 2.049 32 M HA 0.014 4.494 4.480 0.000 0.000 0.223 32 M C 1.190 177.479 176.300 -0.018 0.000 1.356 32 M CA -0.016 55.273 55.300 -0.020 0.000 1.017 32 M CB 0.118 32.703 32.600 -0.025 0.000 1.639 32 M HN 0.112 nan 8.290 nan 0.000 0.583 33 L N 1.951 123.170 121.223 -0.006 0.000 2.270 33 L HA -0.222 4.118 4.340 0.000 0.000 0.217 33 L C 2.221 179.019 176.870 -0.120 0.000 1.107 33 L CA 2.027 56.843 54.840 -0.039 0.000 0.772 33 L CB -0.659 41.414 42.059 0.024 0.000 0.902 33 L HN 0.411 nan 8.230 nan 0.000 0.439 34 Q N -0.890 118.889 119.800 -0.034 0.000 2.167 34 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 34 Q C 0.414 176.363 176.000 -0.085 0.000 0.970 34 Q CA 1.022 56.794 55.803 -0.051 0.000 0.855 34 Q CB 0.108 28.909 28.738 0.105 0.000 0.911 34 Q HN 0.574 nan 8.270 nan 0.000 0.438 41 G N 0.009 108.868 108.800 0.098 0.000 3.502 41 G HA2 0.183 4.143 3.960 0.000 0.000 0.267 41 G HA3 0.183 4.143 3.960 0.000 0.000 0.267 41 G C 0.754 175.718 174.900 0.106 0.000 1.090 41 G CA -0.000 45.144 45.100 0.073 0.000 0.795 41 G HN 0.143 nan 8.290 nan 0.000 0.535 42 F N 1.224 121.161 119.950 -0.021 0.000 2.075 42 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 42 F C 2.461 178.242 175.800 -0.033 0.000 1.113 42 F CA 1.667 59.651 58.000 -0.025 0.000 1.218 42 F CB -0.184 38.799 39.000 -0.028 0.000 0.984 42 F HN 0.030 nan 8.300 nan 0.000 0.472 43 V N -0.517 119.371 119.914 -0.042 0.000 2.295 43 V HA -0.310 3.810 4.120 0.000 0.000 0.246 43 V C 2.675 178.652 176.094 -0.194 0.000 1.049 43 V CA 2.033 64.228 62.300 -0.175 0.000 1.024 43 V CB -1.314 30.470 31.823 -0.065 0.000 0.648 43 V HN 0.536 nan 8.190 nan 0.000 0.447 44 S N -0.390 115.249 115.700 -0.102 0.000 2.370 44 S HA -0.253 4.217 4.470 0.000 0.000 0.226 44 S C 2.001 176.532 174.600 -0.116 0.000 1.033 44 S CA 1.808 59.954 58.200 -0.090 0.000 1.011 44 S CB -0.327 62.853 63.200 -0.033 0.000 0.852 44 S HN 0.622 nan 8.310 nan 0.000 0.457 45 E N 0.674 120.802 120.200 -0.120 0.000 2.106 45 E HA -0.030 4.320 4.350 0.000 0.000 0.192 45 E C 2.297 178.792 176.600 -0.175 0.000 0.984 45 E CA 0.931 57.261 56.400 -0.117 0.000 0.806 45 E CB -0.768 28.887 29.700 -0.074 0.000 0.750 45 E HN 0.471 nan 8.360 nan 0.000 0.458 46 V N 0.793 120.518 119.914 -0.315 0.000 2.307 46 V HA -0.201 3.919 4.120 0.000 0.000 0.245 46 V C 2.525 178.523 176.094 -0.159 0.000 1.045 46 V CA 1.294 63.405 62.300 -0.315 0.000 1.024 46 V CB -0.482 31.011 31.823 -0.550 0.000 0.651 46 V HN 0.067 nan 8.190 nan 0.000 0.449 47 V N -0.272 119.511 119.914 -0.219 0.000 2.407 47 V HA -0.268 3.852 4.120 0.000 0.000 0.248 47 V C 2.566 178.619 176.094 -0.067 0.000 1.055 47 V CA 2.576 64.731 62.300 -0.241 0.000 1.049 47 V CB -0.931 30.523 31.823 -0.615 0.000 0.662 47 V HN 0.604 nan 8.190 nan 0.000 0.455 48 T N 0.265 114.774 114.554 -0.075 0.000 2.746 48 T HA -0.101 4.249 4.350 0.000 0.000 0.267 48 T C 1.865 176.559 174.700 -0.010 0.000 1.039 48 T CA 1.418 63.502 62.100 -0.028 0.000 1.142 48 T CB -0.235 68.613 68.868 -0.033 0.000 0.866 48 T HN 0.294 nan 8.240 nan 0.000 0.444 49 L N -0.075 121.138 121.223 -0.015 0.000 2.093 49 L HA -0.009 4.331 4.340 0.000 0.000 0.208 49 L C 2.295 179.180 176.870 0.026 0.000 1.085 49 L CA 1.222 56.059 54.840 -0.005 0.000 0.755 49 L CB -0.533 41.519 42.059 -0.012 0.000 0.904 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 F N 0.299 120.217 119.950 -0.053 0.000 2.171 50 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 50 F C 2.422 178.250 175.800 0.046 0.000 1.090 50 F CA 1.164 59.152 58.000 -0.020 0.000 1.293 50 F CB -0.577 38.418 39.000 -0.008 0.000 1.013 50 F HN 0.044 nan 8.300 nan 0.000 0.486 51 C N 0.653 119.843 119.300 -0.184 0.000 2.476 51 C HA -0.128 4.332 4.460 0.000 0.000 0.278 51 C C 2.531 177.500 174.990 -0.035 0.000 1.274 51 C CA 1.109 60.114 59.018 -0.022 0.000 1.713 51 C CB -1.050 26.803 27.740 0.188 0.000 2.039 51 C HN 0.466 nan 8.230 nan 0.000 0.484 52 D N 0.992 121.366 120.400 -0.044 0.000 2.117 52 D HA -0.114 4.526 4.640 0.000 0.000 0.197 52 D C 1.725 177.956 176.300 -0.115 0.000 0.987 52 D CA 1.299 55.273 54.000 -0.043 0.000 0.829 52 D CB -0.603 40.179 40.800 -0.030 0.000 0.961 52 D HN 0.477 nan 8.370 nan 0.000 0.460 53 D N 0.472 120.777 120.400 -0.158 0.000 2.117 53 D HA -0.092 4.548 4.640 0.000 0.000 0.197 53 D C 2.008 178.126 176.300 -0.304 0.000 0.987 53 D CA 1.159 55.050 54.000 -0.181 0.000 0.829 53 D CB -0.096 40.627 40.800 -0.128 0.000 0.961 53 D HN 0.119 nan 8.370 nan 0.000 0.460 54 A N 1.169 123.652 122.820 -0.561 0.000 1.873 54 A HA -0.208 4.112 4.320 0.000 0.000 0.215 54 A C 1.939 179.108 177.584 -0.693 0.000 1.186 54 A CA 2.084 53.607 52.037 -0.857 0.000 0.616 54 A CB -0.643 17.300 19.000 -1.761 0.000 0.823 54 A HN 0.237 nan 8.150 nan 0.000 0.442 55 D N -0.283 119.827 120.400 -0.482 0.000 2.108 55 D HA -0.262 4.378 4.640 0.000 0.000 0.190 55 D C 2.116 178.384 176.300 -0.053 0.000 0.995 55 D CA 2.013 55.984 54.000 -0.048 0.000 0.834 55 D CB -0.443 40.433 40.800 0.126 0.000 0.967 55 D HN 0.377 nan 8.370 nan 0.000 0.446 56 R N -0.057 120.402 120.500 -0.067 0.000 2.103 56 R HA -0.143 4.197 4.340 0.000 0.000 0.242 56 R C 2.595 178.868 176.300 -0.045 0.000 1.142 56 R CA 1.659 57.735 56.100 -0.040 0.000 0.960 56 R CB -0.420 29.852 30.300 -0.046 0.000 0.858 56 R HN 0.382 nan 8.270 nan 0.000 0.439 57 I N 0.536 121.047 120.570 -0.099 0.000 2.110 57 I HA -0.307 3.863 4.170 0.000 0.000 0.236 57 I C 2.441 178.542 176.117 -0.027 0.000 1.068 57 I CA 1.327 62.588 61.300 -0.065 0.000 1.333 57 I CB -0.493 37.432 38.000 -0.125 0.000 1.054 57 I HN 0.189 nan 8.210 nan 0.000 0.402 58 I N 1.257 121.778 120.570 -0.081 0.000 2.244 58 I HA -0.410 3.760 4.170 0.000 0.000 0.252 58 I C 1.964 178.088 176.117 0.011 0.000 1.062 58 I CA 2.015 63.294 61.300 -0.036 0.000 1.342 58 I CB -0.613 37.359 38.000 -0.046 0.000 1.031 58 I HN 0.373 nan 8.210 nan 0.000 0.433 59 N N -0.018 118.693 118.700 0.019 0.000 2.300 59 N HA -0.111 4.629 4.740 0.000 0.000 0.179 59 N C 1.621 177.147 175.510 0.025 0.000 1.016 59 N CA 0.796 53.863 53.050 0.029 0.000 0.876 59 N CB -0.013 38.496 38.487 0.037 0.000 0.979 59 N HN 0.394 nan 8.380 nan 0.000 0.432 60 E N 0.436 120.664 120.200 0.046 0.000 2.051 60 E HA -0.116 4.234 4.350 0.000 0.000 0.192 60 E C 1.676 178.279 176.600 0.006 0.000 0.991 60 E CA 0.832 57.271 56.400 0.065 0.000 0.799 60 E CB -0.108 29.713 29.700 0.201 0.000 0.748 60 E HN 0.374 nan 8.360 nan 0.000 0.449 61 I N 1.320 121.909 120.570 0.031 0.000 2.264 61 I HA -0.295 3.875 4.170 0.000 0.000 0.248 61 I C 2.557 178.656 176.117 -0.030 0.000 1.111 61 I CA 0.939 62.218 61.300 -0.035 0.000 1.382 61 I CB -0.352 37.642 38.000 -0.009 0.000 1.060 61 I HN 0.095 nan 8.210 nan 0.000 0.418 62 A N 0.664 123.484 122.820 0.001 0.000 1.883 62 A HA -0.237 4.083 4.320 0.000 0.000 0.217 62 A C 2.402 179.969 177.584 -0.028 0.000 1.186 62 A CA 2.676 54.713 52.037 -0.000 0.000 0.624 62 A CB -1.183 17.823 19.000 0.011 0.000 0.822 62 A HN 0.444 nan 8.150 nan 0.000 0.444 63 T N 0.445 114.976 114.554 -0.038 0.000 2.777 63 T HA -0.033 4.317 4.350 0.000 0.000 0.266 63 T C 1.829 176.472 174.700 -0.095 0.000 1.040 63 T CA 1.239 63.307 62.100 -0.054 0.000 1.141 63 T CB -0.420 68.419 68.868 -0.047 0.000 0.868 63 T HN 0.341 nan 8.240 nan 0.000 0.444 64 L N 0.533 121.671 121.223 -0.142 0.000 2.043 64 L HA -0.079 4.261 4.340 0.000 0.000 0.212 64 L C 2.276 179.027 176.870 -0.197 0.000 1.075 64 L CA 1.306 56.023 54.840 -0.206 0.000 0.752 64 L CB -0.638 41.241 42.059 -0.301 0.000 0.891 64 L HN 0.282 nan 8.230 nan 0.000 0.432 65 L N -0.752 120.383 121.223 -0.148 0.000 2.622 65 L HA -0.107 4.233 4.340 0.000 0.000 0.233 65 L C 1.630 178.449 176.870 -0.086 0.000 1.156 65 L CA 0.480 55.243 54.840 -0.128 0.000 0.866 65 L CB -0.221 41.809 42.059 -0.048 0.000 0.980 65 L HN 0.273 nan 8.230 nan 0.000 0.448 66 E N -1.273 118.880 120.200 -0.079 0.000 2.481 66 E HA 0.036 4.386 4.350 0.000 0.000 0.198 66 E C 0.211 176.776 176.600 -0.058 0.000 1.027 66 E CA -0.229 56.139 56.400 -0.054 0.000 0.900 66 E CB 0.506 30.183 29.700 -0.040 0.000 0.993 66 E HN 0.303 nan 8.360 nan 0.000 0.482 67 Q N 0.416 120.165 119.800 -0.084 0.000 2.340 67 Q HA 0.082 4.422 4.340 0.000 0.000 0.249 67 Q C -1.735 174.228 176.000 -0.061 0.000 0.957 67 Q CA -1.772 53.985 55.803 -0.076 0.000 0.882 67 Q CB 0.239 28.918 28.738 -0.100 0.000 1.235 67 Q HN -0.036 nan 8.270 nan 0.000 0.439 68 P HA -0.144 nan 4.420 nan 0.000 0.216 68 P C -0.112 177.175 177.300 -0.022 0.000 1.153 68 P CA 1.100 64.186 63.100 -0.024 0.000 0.858 68 P CB 0.317 32.006 31.700 -0.018 0.000 0.789 69 V N -0.232 119.660 119.914 -0.037 0.000 2.448 69 V HA 0.234 4.354 4.120 0.000 0.000 0.295 69 V C 0.002 176.042 176.094 -0.091 0.000 1.025 69 V CA -0.850 61.430 62.300 -0.033 0.000 0.859 69 V CB 2.351 34.163 31.823 -0.018 0.000 0.988 69 V HN -0.315 nan 8.190 nan 0.000 0.431 70 V N 3.698 123.530 119.914 -0.137 0.000 2.532 70 V HA 0.431 4.551 4.120 0.000 0.000 0.295 70 V C 0.135 176.024 176.094 -0.342 0.000 1.041 70 V CA -0.667 61.422 62.300 -0.352 0.000 0.926 70 V CB 1.919 33.315 31.823 -0.711 0.000 0.992 70 V HN 0.861 nan 8.190 nan 0.000 0.457 71 N N 2.725 121.217 118.700 -0.347 0.000 2.609 71 N HA 0.309 5.049 4.740 0.000 0.000 0.234 71 N C 0.313 175.691 175.510 -0.220 0.000 1.001 71 N CA -0.279 52.655 53.050 -0.192 0.000 0.926 71 N CB 0.614 39.017 38.487 -0.140 0.000 1.130 71 N HN 0.500 nan 8.380 nan 0.000 0.510 72 F N 0.906 120.856 119.950 -0.000 0.000 2.259 72 F HA -0.032 4.495 4.527 0.000 0.000 0.298 72 F C 1.882 177.693 175.800 0.017 0.000 1.088 72 F CA 0.521 58.537 58.000 0.027 0.000 1.358 72 F CB 0.175 39.207 39.000 0.054 0.000 1.040 72 F HN 0.346 nan 8.300 nan 0.000 0.505 73 D N 0.391 120.897 120.400 0.177 0.000 2.133 73 D HA -0.215 4.425 4.640 0.000 0.000 0.195 73 D C 2.131 178.470 176.300 0.065 0.000 0.997 73 D CA 1.328 55.389 54.000 0.101 0.000 0.840 73 D CB -0.315 40.526 40.800 0.069 0.000 0.947 73 D HN 0.214 nan 8.370 nan 0.000 0.452 74 K N 0.372 120.778 120.400 0.011 0.000 2.217 74 K HA -0.044 4.276 4.320 0.000 0.000 0.202 74 K C 1.909 178.457 176.600 -0.086 0.000 1.051 74 K CA 0.378 56.641 56.287 -0.040 0.000 0.952 74 K CB 0.201 32.612 32.500 -0.149 0.000 0.736 74 K HN -0.082 nan 8.250 nan 0.000 0.453 75 V N 1.419 121.282 119.914 -0.085 0.000 2.270 75 V HA -0.234 3.886 4.120 0.000 0.000 0.245 75 V C 1.957 178.035 176.094 -0.027 0.000 1.043 75 V CA 2.177 64.427 62.300 -0.084 0.000 1.014 75 V CB -0.532 31.298 31.823 0.011 0.000 0.645 75 V HN 0.436 nan 8.190 nan 0.000 0.447 76 D N 0.316 120.751 120.400 0.057 0.000 2.116 76 D HA -0.179 4.461 4.640 0.000 0.000 0.193 76 D C 2.136 178.473 176.300 0.062 0.000 0.998 76 D CA 1.788 55.822 54.000 0.056 0.000 0.836 76 D CB -0.196 40.656 40.800 0.087 0.000 0.951 76 D HN 0.372 nan 8.370 nan 0.000 0.449 77 A N -0.815 122.066 122.820 0.102 0.000 1.902 77 A HA -0.183 4.137 4.320 0.000 0.000 0.217 77 A C 2.124 179.809 177.584 0.168 0.000 1.181 77 A CA 1.189 53.312 52.037 0.143 0.000 0.623 77 A CB -1.074 18.024 19.000 0.164 0.000 0.818 77 A HN 0.337 nan 8.150 nan 0.000 0.443 78 Y N -0.257 120.010 120.300 -0.054 0.000 2.293 78 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 78 Y C 2.505 178.333 175.900 -0.119 0.000 1.137 78 Y CA 1.122 59.170 58.100 -0.085 0.000 1.202 78 Y CB -0.411 37.980 38.460 -0.114 0.000 0.990 78 Y HN 0.115 nan 8.280 nan 0.000 0.537 79 V N -1.161 118.726 119.914 -0.046 0.000 2.951 79 V HA -0.203 3.917 4.120 0.000 0.000 0.255 79 V C 2.231 178.326 176.094 0.002 0.000 1.088 79 V CA 1.450 63.662 62.300 -0.147 0.000 1.109 79 V CB -0.627 30.911 31.823 -0.475 0.000 0.724 79 V HN 0.491 nan 8.190 nan 0.000 0.471 80 H N 0.483 119.526 119.070 -0.045 0.000 2.389 80 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 80 H C 2.430 177.746 175.328 -0.020 0.000 1.081 80 H CA 2.012 58.054 56.048 -0.010 0.000 1.345 80 H CB 0.333 30.098 29.762 0.005 0.000 1.393 80 H HN 0.568 nan 8.280 nan 0.000 0.520 81 Q N 0.455 120.239 119.800 -0.027 0.000 2.014 81 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 81 Q C 2.439 178.392 176.000 -0.079 0.000 0.993 81 Q CA 1.920 57.667 55.803 -0.092 0.000 0.850 81 Q CB -0.236 28.425 28.738 -0.128 0.000 0.916 81 Q HN 0.398 nan 8.270 nan 0.000 0.417 82 L N 1.323 122.511 121.223 -0.059 0.000 2.042 82 L HA -0.187 4.153 4.340 0.000 0.000 0.210 82 L C 2.386 179.265 176.870 0.015 0.000 1.076 82 L CA 2.390 57.226 54.840 -0.006 0.000 0.749 82 L CB -0.814 41.221 42.059 -0.040 0.000 0.893 82 L HN 0.327 nan 8.230 nan 0.000 0.432 83 K N -0.858 119.528 120.400 -0.024 0.000 2.001 83 K HA -0.181 4.139 4.320 0.000 0.000 0.214 83 K C 1.926 178.481 176.600 -0.075 0.000 1.050 83 K CA 2.012 58.282 56.287 -0.028 0.000 0.934 83 K CB -0.854 31.631 32.500 -0.025 0.000 0.718 83 K HN 0.446 nan 8.250 nan 0.000 0.443 84 G N -0.392 108.314 108.800 -0.155 0.000 2.464 84 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 84 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 84 G C 1.478 176.323 174.900 -0.092 0.000 1.138 84 G CA 0.709 45.729 45.100 -0.133 0.000 0.793 84 G HN 0.429 nan 8.290 nan 0.000 0.539 85 S N 0.823 116.488 115.700 -0.059 0.000 2.359 85 S HA -0.172 4.298 4.470 0.000 0.000 0.223 85 S C 2.681 177.225 174.600 -0.093 0.000 1.039 85 S CA 2.255 60.462 58.200 0.011 0.000 1.042 85 S CB -0.404 62.860 63.200 0.107 0.000 0.915 85 S HN 0.335 nan 8.310 nan 0.000 0.439 86 S N 1.531 117.191 115.700 -0.068 0.000 2.355 86 S HA 0.037 4.507 4.470 0.000 0.000 0.222 86 S C 2.285 176.720 174.600 -0.275 0.000 1.031 86 S CA 1.018 59.066 58.200 -0.253 0.000 0.993 86 S CB -0.889 62.288 63.200 -0.039 0.000 0.859 86 S HN 0.732 nan 8.310 nan 0.000 0.453 87 A N 2.178 124.906 122.820 -0.153 0.000 1.903 87 A HA -0.197 4.123 4.320 0.000 0.000 0.219 87 A C 2.353 179.866 177.584 -0.119 0.000 1.191 87 A CA 2.362 54.331 52.037 -0.112 0.000 0.638 87 A CB -1.222 17.738 19.000 -0.066 0.000 0.823 87 A HN 0.665 nan 8.150 nan 0.000 0.451 88 S N -1.484 114.133 115.700 -0.139 0.000 2.500 88 S HA 0.025 4.495 4.470 0.000 0.000 0.239 88 S C 1.121 175.628 174.600 -0.155 0.000 0.989 88 S CA 1.208 59.339 58.200 -0.116 0.000 0.951 88 S CB -0.091 63.058 63.200 -0.085 0.000 0.759 88 S HN 0.582 nan 8.310 nan 0.000 0.523 89 V N 0.878 120.608 119.914 -0.307 0.000 3.176 89 V HA 0.516 4.636 4.120 0.000 0.000 0.332 89 V C 1.260 177.306 176.094 -0.081 0.000 1.414 89 V CA 0.380 62.516 62.300 -0.272 0.000 1.133 89 V CB -0.526 30.802 31.823 -0.824 0.000 1.088 89 V HN 0.694 nan 8.190 nan 0.000 0.473 90 G N 1.500 110.262 108.800 -0.064 0.000 2.233 90 G HA2 -0.278 3.682 3.960 0.000 0.000 0.270 90 G HA3 -0.278 3.682 3.960 0.000 0.000 0.270 90 G C 0.517 175.303 174.900 -0.190 0.000 1.011 90 G CA 0.398 45.481 45.100 -0.028 0.000 0.762 90 G HN 1.465 nan 8.290 nan 0.000 0.511 91 A N -0.092 122.572 122.820 -0.260 0.000 3.026 91 A HA 0.532 4.852 4.320 0.000 0.000 0.272 91 A C 1.435 178.869 177.584 -0.250 0.000 1.782 91 A CA 1.210 53.103 52.037 -0.239 0.000 1.451 91 A CB -0.068 18.854 19.000 -0.131 0.000 1.081 91 A HN 0.678 nan 8.150 nan 0.000 0.611 92 Q N 1.187 120.785 119.800 -0.336 0.000 2.061 92 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 92 Q C 1.514 177.011 176.000 -0.839 0.000 0.984 92 Q CA 2.008 57.478 55.803 -0.555 0.000 0.846 92 Q CB -0.053 28.386 28.738 -0.498 0.000 0.902 92 Q HN 0.752 nan 8.270 nan 0.000 0.421 93 K N -0.422 119.678 120.400 -0.500 0.000 2.148 93 K HA -0.082 4.238 4.320 0.000 0.000 0.204 93 K C 1.977 178.513 176.600 -0.107 0.000 1.050 93 K CA 1.207 57.325 56.287 -0.282 0.000 0.942 93 K CB 0.048 32.495 32.500 -0.088 0.000 0.724 93 K HN 0.155 nan 8.250 nan 0.000 0.446 94 V N 1.890 121.765 119.914 -0.066 0.000 2.809 94 V HA -0.171 3.949 4.120 0.000 0.000 0.256 94 V C 2.360 178.481 176.094 0.045 0.000 1.080 94 V CA 1.343 63.681 62.300 0.063 0.000 1.102 94 V CB -0.390 31.543 31.823 0.184 0.000 0.705 94 V HN 0.325 nan 8.190 nan 0.000 0.475 95 K N 0.032 120.387 120.400 -0.076 0.000 2.007 95 K HA -0.121 4.199 4.320 0.000 0.000 0.206 95 K C 2.154 178.837 176.600 0.139 0.000 1.047 95 K CA 1.428 57.701 56.287 -0.023 0.000 0.937 95 K CB -0.231 32.195 32.500 -0.124 0.000 0.718 95 K HN 0.277 nan 8.250 nan 0.000 0.438 96 F N 1.837 121.828 119.950 0.068 0.000 2.120 96 F HA -0.208 4.319 4.527 0.000 0.000 0.300 96 F C 2.514 178.375 175.800 0.101 0.000 1.095 96 F CA 1.489 59.532 58.000 0.072 0.000 1.249 96 F CB -1.387 37.646 39.000 0.055 0.000 0.995 96 F HN 0.112 nan 8.300 nan 0.000 0.480 97 T N -0.912 113.828 114.554 0.311 0.000 2.737 97 T HA -0.169 4.181 4.350 0.000 0.000 0.265 97 T C 2.251 177.138 174.700 0.311 0.000 1.038 97 T CA 1.608 63.863 62.100 0.258 0.000 1.144 97 T CB -0.892 68.098 68.868 0.203 0.000 0.866 97 T HN 0.316 nan 8.240 nan 0.000 0.434 98 C N 1.406 120.881 119.300 0.292 0.000 2.403 98 C HA -0.069 4.391 4.460 0.000 0.000 0.277 98 C C 2.755 177.931 174.990 0.311 0.000 1.248 98 C CA 0.809 60.011 59.018 0.307 0.000 1.762 98 C CB -1.209 26.635 27.740 0.173 0.000 2.014 98 C HN 0.569 nan 8.230 nan 0.000 0.486 99 M N -0.059 119.697 119.600 0.260 0.000 2.460 99 M HA -0.170 4.310 4.480 0.000 0.000 0.263 99 M C 2.087 178.514 176.300 0.213 0.000 1.071 99 M CA 1.450 56.885 55.300 0.225 0.000 1.096 99 M CB -0.410 32.312 32.600 0.202 0.000 1.408 99 M HN 0.514 nan 8.290 nan 0.000 0.463 100 Q N -1.252 118.701 119.800 0.256 0.000 2.402 100 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 100 Q C 1.541 177.739 176.000 0.330 0.000 0.919 100 Q CA 0.492 56.425 55.803 0.216 0.000 0.923 100 Q CB 0.132 29.007 28.738 0.229 0.000 1.048 100 Q HN 0.383 nan 8.270 nan 0.000 0.515 101 F N 1.555 121.686 119.950 0.302 0.000 2.234 101 F HA -0.077 4.450 4.527 0.000 0.000 0.299 101 F C 2.129 178.087 175.800 0.264 0.000 1.087 101 F CA 1.078 59.317 58.000 0.398 0.000 1.340 101 F CB 0.117 39.270 39.000 0.256 0.000 1.031 101 F HN -0.066 nan 8.300 nan 0.000 0.500 102 R N -0.443 120.272 120.500 0.358 0.000 2.094 102 R HA -0.283 4.057 4.340 0.000 0.000 0.239 102 R C 2.199 178.562 176.300 0.106 0.000 1.137 102 R CA 1.998 58.217 56.100 0.199 0.000 0.943 102 R CB -0.715 29.650 30.300 0.107 0.000 0.850 102 R HN 0.190 nan 8.270 nan 0.000 0.433 103 Q N 0.147 119.925 119.800 -0.037 0.000 2.135 103 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 103 Q C 1.730 177.624 176.000 -0.177 0.000 0.981 103 Q CA 1.737 57.438 55.803 -0.170 0.000 0.856 103 Q CB -0.267 28.285 28.738 -0.310 0.000 0.902 103 Q HN 0.239 nan 8.270 nan 0.000 0.425 104 F N -0.900 119.072 119.950 0.038 0.000 2.095 104 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 104 F C 2.546 178.346 175.800 0.001 0.000 1.104 104 F CA 1.194 59.199 58.000 0.008 0.000 1.232 104 F CB -1.027 37.965 39.000 -0.013 0.000 0.987 104 F HN 0.160 nan 8.300 nan 0.000 0.475 105 C N -1.086 118.425 119.300 0.353 0.000 2.457 105 C HA -0.142 4.318 4.460 0.000 0.000 0.278 105 C C 2.725 177.688 174.990 -0.045 0.000 1.309 105 C CA 0.681 59.886 59.018 0.310 0.000 1.735 105 C CB -1.092 26.919 27.740 0.452 0.000 1.992 105 C HN 0.444 nan 8.230 nan 0.000 0.493 106 Q N 1.116 120.912 119.800 -0.007 0.000 2.167 106 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 106 Q C 1.318 177.226 176.000 -0.154 0.000 0.970 106 Q CA 1.473 57.236 55.803 -0.066 0.000 0.855 106 Q CB -0.269 28.445 28.738 -0.040 0.000 0.911 106 Q HN 0.533 nan 8.270 nan 0.000 0.438 107 D N 0.018 120.311 120.400 -0.179 0.000 2.349 107 D HA -0.006 4.634 4.640 0.000 0.000 0.224 107 D C -0.294 175.810 176.300 -0.327 0.000 1.029 107 D CA 0.278 54.165 54.000 -0.189 0.000 0.879 107 D CB 0.175 40.899 40.800 -0.126 0.000 0.906 107 D HN 0.224 nan 8.370 nan 0.000 0.528 108 K N 0.058 120.059 120.400 -0.666 0.000 3.077 108 K HA -0.167 4.153 4.320 0.000 0.000 0.264 108 K C -0.196 175.896 176.600 -0.846 0.000 1.008 108 K CA 0.326 55.783 56.287 -1.383 0.000 0.740 108 K CB -1.974 30.121 32.500 -0.675 0.000 1.273 108 K HN 0.006 nan 8.250 nan 0.000 0.477 109 S N 0.543 115.969 115.700 -0.457 0.000 2.434 109 S HA 0.235 4.705 4.470 0.000 0.000 0.318 109 S C 1.197 175.965 174.600 0.279 0.000 1.062 109 S CA -0.742 57.458 58.200 0.001 0.000 1.116 109 S CB 1.094 64.350 63.200 0.095 0.000 0.977 109 S HN 0.410 nan 8.310 nan 0.000 0.480 110 R N 3.271 124.011 120.500 0.399 0.000 2.080 110 R HA -0.100 4.240 4.340 0.000 0.000 0.236 110 R C 0.444 176.838 176.300 0.157 0.000 1.137 110 R CA 2.167 58.488 56.100 0.368 0.000 0.943 110 R CB -0.215 30.225 30.300 0.233 0.000 0.846 110 R HN 0.596 nan 8.270 nan 0.000 0.431 111 D N -1.099 119.350 120.400 0.083 0.000 2.323 111 D HA -0.013 4.627 4.640 0.000 0.000 0.209 111 D C 1.562 177.812 176.300 -0.084 0.000 0.973 111 D CA 1.029 55.029 54.000 -0.000 0.000 0.874 111 D CB -0.017 40.783 40.800 -0.000 0.000 0.930 111 D HN 0.508 nan 8.370 nan 0.000 0.521 112 G N 0.044 108.807 108.800 -0.062 0.000 2.430 112 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 112 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 112 G C 1.800 176.263 174.900 -0.727 0.000 1.146 112 G CA 0.306 45.255 45.100 -0.252 0.000 0.793 112 G HN 0.291 nan 8.290 nan 0.000 0.537 113 C N 0.326 119.455 119.300 -0.286 0.000 2.440 113 C HA 0.104 4.564 4.460 0.000 0.000 0.278 113 C C 2.858 177.586 174.990 -0.437 0.000 1.295 113 C CA 0.300 59.116 59.018 -0.338 0.000 1.738 113 C CB -0.939 26.985 27.740 0.306 0.000 1.987 113 C HN 0.432 nan 8.230 nan 0.000 0.492 114 L N 0.040 121.127 121.223 -0.226 0.000 2.079 114 L HA -0.232 4.108 4.340 0.000 0.000 0.210 114 L C 2.682 179.397 176.870 -0.259 0.000 1.081 114 L CA 1.538 56.279 54.840 -0.165 0.000 0.752 114 L CB -0.491 41.511 42.059 -0.095 0.000 0.896 114 L HN 0.426 nan 8.230 nan 0.000 0.433 115 M N -0.793 118.581 119.600 -0.377 0.000 2.065 115 M HA -0.225 4.255 4.480 0.000 0.000 0.259 115 M C 2.591 178.650 176.300 -0.401 0.000 1.069 115 M CA 2.029 57.114 55.300 -0.358 0.000 1.110 115 M CB -0.725 31.642 32.600 -0.388 0.000 1.328 115 M HN 0.322 nan 8.290 nan 0.000 0.405 116 A N 0.468 122.867 122.820 -0.701 0.000 1.883 116 A HA -0.185 4.135 4.320 0.000 0.000 0.217 116 A C 2.130 179.559 177.584 -0.258 0.000 1.186 116 A CA 1.565 53.254 52.037 -0.579 0.000 0.624 116 A CB -0.935 17.380 19.000 -1.141 0.000 0.822 116 A HN 0.426 nan 8.150 nan 0.000 0.444 117 L N -0.425 120.660 121.223 -0.229 0.000 2.191 117 L HA -0.070 4.270 4.340 0.000 0.000 0.212 117 L C 2.648 179.508 176.870 -0.017 0.000 1.103 117 L CA 1.882 56.787 54.840 0.110 0.000 0.769 117 L CB -0.677 41.489 42.059 0.179 0.000 0.908 117 L HN 0.372 nan 8.230 nan 0.000 0.438 118 A N -1.540 121.221 122.820 -0.098 0.000 1.898 118 A HA -0.101 4.219 4.320 0.000 0.000 0.216 118 A C 2.203 179.735 177.584 -0.086 0.000 1.181 118 A CA 1.782 53.760 52.037 -0.097 0.000 0.620 118 A CB -0.822 18.115 19.000 -0.105 0.000 0.819 118 A HN 0.259 nan 8.150 nan 0.000 0.442 119 V N -0.604 119.268 119.914 -0.070 0.000 2.379 119 V HA -0.169 3.951 4.120 0.000 0.000 0.245 119 V C 2.519 178.615 176.094 0.004 0.000 1.044 119 V CA 1.663 63.945 62.300 -0.031 0.000 1.036 119 V CB -0.716 31.101 31.823 -0.010 0.000 0.664 119 V HN 0.330 nan 8.190 nan 0.000 0.453 120 V N 0.281 120.220 119.914 0.042 0.000 2.332 120 V HA -0.295 3.825 4.120 0.000 0.000 0.248 120 V C 2.625 178.744 176.094 0.041 0.000 1.055 120 V CA 2.490 64.845 62.300 0.091 0.000 1.038 120 V CB -0.770 31.144 31.823 0.151 0.000 0.651 120 V HN 0.512 nan 8.190 nan 0.000 0.450 121 R N 0.076 120.536 120.500 -0.066 0.000 2.105 121 R HA -0.170 4.170 4.340 0.000 0.000 0.239 121 R C 2.090 178.121 176.300 -0.449 0.000 1.135 121 R CA 1.896 57.825 56.100 -0.286 0.000 0.967 121 R CB -0.165 29.929 30.300 -0.344 0.000 0.861 121 R HN 0.543 nan 8.270 nan 0.000 0.442 122 N N 0.258 118.827 118.700 -0.219 0.000 2.336 122 N HA -0.082 4.658 4.740 0.000 0.000 0.177 122 N C 0.911 176.407 175.510 -0.024 0.000 1.018 122 N CA 0.989 53.961 53.050 -0.131 0.000 0.878 122 N CB -0.083 38.363 38.487 -0.068 0.000 0.997 122 N HN 0.197 nan 8.380 nan 0.000 0.433 123 D N 0.208 120.614 120.400 0.011 0.000 2.219 123 D HA -0.081 4.559 4.640 0.000 0.000 0.205 123 D C 1.500 177.846 176.300 0.077 0.000 0.970 123 D CA 0.397 54.418 54.000 0.035 0.000 0.851 123 D CB -0.134 40.699 40.800 0.056 0.000 0.943 123 D HN 0.163 nan 8.370 nan 0.000 0.488 124 F N 0.084 120.032 119.950 -0.002 0.000 2.187 124 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 124 F C 1.762 177.656 175.800 0.157 0.000 1.091 124 F CA 0.984 59.017 58.000 0.054 0.000 1.308 124 F CB -0.471 38.552 39.000 0.039 0.000 1.030 124 F HN -0.091 nan 8.300 nan 0.000 0.487 125 Y N 0.901 120.993 120.300 -0.348 0.000 2.128 125 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 125 Y C 2.532 178.227 175.900 -0.343 0.000 1.154 125 Y CA 1.532 59.382 58.100 -0.418 0.000 1.149 125 Y CB -1.449 36.906 38.460 -0.176 0.000 0.976 125 Y HN 0.218 nan 8.280 nan 0.000 0.505 126 D N -0.245 120.121 120.400 -0.056 0.000 2.097 126 D HA -0.169 4.471 4.640 0.000 0.000 0.195 126 D C 2.198 178.375 176.300 -0.206 0.000 0.989 126 D CA 0.890 54.826 54.000 -0.106 0.000 0.827 126 D CB -0.313 40.442 40.800 -0.075 0.000 0.966 126 D HN 0.180 nan 8.370 nan 0.000 0.456 127 L N 0.748 121.819 121.223 -0.253 0.000 2.046 127 L HA -0.046 4.294 4.340 0.000 0.000 0.208 127 L C 2.349 178.973 176.870 -0.410 0.000 1.077 127 L CA 1.741 56.343 54.840 -0.398 0.000 0.747 127 L CB -0.694 41.175 42.059 -0.316 0.000 0.896 127 L HN -0.025 nan 8.230 nan 0.000 0.432 128 R N -0.607 119.648 120.500 -0.407 0.000 2.081 128 R HA -0.188 4.152 4.340 0.000 0.000 0.235 128 R C 2.188 178.390 176.300 -0.164 0.000 1.131 128 R CA 1.643 57.569 56.100 -0.290 0.000 0.960 128 R CB -0.360 29.573 30.300 -0.612 0.000 0.856 128 R HN 0.497 nan 8.270 nan 0.000 0.436 129 N N 0.650 119.227 118.700 -0.205 0.000 2.061 129 N HA -0.185 4.555 4.740 0.000 0.000 0.193 129 N C 1.550 177.009 175.510 -0.085 0.000 1.030 129 N CA 1.571 54.542 53.050 -0.131 0.000 0.856 129 N CB -0.099 38.314 38.487 -0.125 0.000 1.023 129 N HN 0.132 nan 8.380 nan 0.000 0.424 130 K N 0.242 120.560 120.400 -0.136 0.000 2.057 130 K HA -0.026 4.294 4.320 0.000 0.000 0.207 130 K C 1.889 178.492 176.600 0.006 0.000 1.049 130 K CA 0.863 57.079 56.287 -0.120 0.000 0.931 130 K CB -0.442 31.906 32.500 -0.253 0.000 0.714 130 K HN 0.098 nan 8.250 nan 0.000 0.440 131 F N 1.233 121.140 119.950 -0.072 0.000 2.186 131 F HA -0.101 4.426 4.527 0.000 0.000 0.299 131 F C 2.076 177.870 175.800 -0.010 0.000 1.090 131 F CA 1.131 59.114 58.000 -0.028 0.000 1.307 131 F CB -0.598 38.397 39.000 -0.009 0.000 1.019 131 F HN 0.121 nan 8.300 nan 0.000 0.489 132 Q N -0.954 118.943 119.800 0.162 0.000 2.369 132 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 132 Q C 1.911 177.944 176.000 0.056 0.000 0.963 132 Q CA 1.460 57.308 55.803 0.075 0.000 0.894 132 Q CB -0.093 28.658 28.738 0.021 0.000 0.965 132 Q HN 0.332 nan 8.270 nan 0.000 0.475 133 T N 0.283 114.874 114.554 0.061 0.000 2.781 133 T HA -0.069 4.281 4.350 0.000 0.000 0.252 133 T C 1.640 176.383 174.700 0.072 0.000 1.039 133 T CA 0.674 62.802 62.100 0.047 0.000 1.147 133 T CB -0.147 68.737 68.868 0.026 0.000 0.865 133 T HN 0.295 nan 8.240 nan 0.000 0.423 134 M N 0.949 120.616 119.600 0.112 0.000 2.108 134 M HA -0.147 4.333 4.480 0.000 0.000 0.257 134 M C 1.911 178.279 176.300 0.113 0.000 1.071 134 M CA 1.782 57.167 55.300 0.142 0.000 1.093 134 M CB -0.405 32.341 32.600 0.243 0.000 1.345 134 M HN 0.223 nan 8.290 nan 0.000 0.403 135 L N -0.344 120.940 121.223 0.102 0.000 2.027 135 L HA -0.218 4.122 4.340 0.000 0.000 0.206 135 L C 2.637 179.535 176.870 0.046 0.000 1.074 135 L CA 1.533 56.411 54.840 0.063 0.000 0.745 135 L CB -0.953 41.131 42.059 0.042 0.000 0.898 135 L HN 0.390 nan 8.230 nan 0.000 0.433 136 Q N 0.884 120.709 119.800 0.042 0.000 2.124 136 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 136 Q C 2.080 178.099 176.000 0.032 0.000 0.977 136 Q CA 1.749 57.570 55.803 0.029 0.000 0.850 136 Q CB -0.388 28.364 28.738 0.022 0.000 0.901 136 Q HN 0.476 nan 8.270 nan 0.000 0.429 137 L N -0.083 121.165 121.223 0.041 0.000 2.141 137 L HA -0.113 4.227 4.340 0.000 0.000 0.209 137 L C 2.330 179.224 176.870 0.040 0.000 1.094 137 L CA 1.395 56.259 54.840 0.040 0.000 0.763 137 L CB -0.376 41.712 42.059 0.048 0.000 0.908 137 L HN 0.299 nan 8.230 nan 0.000 0.437 138 E N -0.344 119.885 120.200 0.047 0.000 2.072 138 E HA -0.259 4.091 4.350 0.000 0.000 0.191 138 E C 2.118 178.737 176.600 0.031 0.000 0.985 138 E CA 0.917 57.343 56.400 0.043 0.000 0.801 138 E CB -0.016 29.713 29.700 0.049 0.000 0.750 138 E HN 0.438 nan 8.360 nan 0.000 0.452 139 Q N 0.675 120.492 119.800 0.028 0.000 1.975 139 Q HA -0.261 4.079 4.340 0.000 0.000 0.205 139 Q C 2.226 178.237 176.000 0.019 0.000 0.990 139 Q CA 1.431 57.247 55.803 0.021 0.000 0.845 139 Q CB 0.034 28.783 28.738 0.019 0.000 0.913 139 Q HN 0.170 nan 8.270 nan 0.000 0.420 140 Q N 0.267 120.079 119.800 0.019 0.000 2.133 140 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 140 Q C 2.139 178.149 176.000 0.017 0.000 0.991 140 Q CA 1.521 57.334 55.803 0.017 0.000 0.867 140 Q CB -0.442 28.306 28.738 0.017 0.000 0.911 140 Q HN 0.553 nan 8.270 nan 0.000 0.417 141 I N 0.357 120.939 120.570 0.021 0.000 2.614 141 I HA -0.204 3.966 4.170 0.000 0.000 0.258 141 I C 1.501 177.629 176.117 0.017 0.000 1.189 141 I CA 0.206 61.518 61.300 0.020 0.000 1.462 141 I CB -0.029 37.986 38.000 0.025 0.000 1.092 141 I HN 0.186 nan 8.210 nan 0.000 0.442 142 Q N 0.000 119.811 119.800 0.018 0.000 2.315 142 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 142 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 142 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481