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 3bmb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRPTIIINDL DAERIDILLE QPAYAGLPIA DALNAELDRA QMCSPEEMPH DATA SEQUENCE DVVTMNSRVK FRNLSDGEVR VRTLVYPAKM TDSNTQLSVM APVGAALLGL DATA SEQUENCE RVGDSIHWEL PGGVATHLEV LELEYQPEAA GDYLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.262 58.200 0.104 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 R N 0.743 121.075 120.500 -0.280 0.000 2.799 3 R HA 0.769 5.108 4.340 -0.000 0.000 0.270 3 R C -2.998 173.117 176.300 -0.308 0.000 1.010 3 R CA -1.767 54.071 56.100 -0.438 0.000 0.916 3 R CB 0.455 30.139 30.300 -1.027 0.000 1.228 3 R HN 0.452 nan 8.270 nan 0.000 0.469 4 P HA 0.033 nan 4.420 nan 0.000 0.269 4 P C -0.553 176.626 177.300 -0.201 0.000 1.215 4 P CA -0.131 62.860 63.100 -0.183 0.000 0.780 4 P CB 0.473 32.084 31.700 -0.149 0.000 0.898 5 T N 2.961 117.431 114.554 -0.140 0.000 2.871 5 T HA 0.116 4.466 4.350 -0.000 0.000 0.296 5 T C 0.914 175.537 174.700 -0.128 0.000 0.998 5 T CA 0.096 62.121 62.100 -0.124 0.000 1.162 5 T CB -0.307 68.511 68.868 -0.082 0.000 0.947 5 T HN 0.209 nan 8.240 nan 0.000 0.536 6 I N 3.880 124.370 120.570 -0.134 0.000 2.618 6 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 6 I C 0.436 176.503 176.117 -0.085 0.000 1.146 6 I CA 0.115 61.342 61.300 -0.120 0.000 1.425 6 I CB 0.360 38.291 38.000 -0.114 0.000 1.383 6 I HN 0.462 nan 8.210 nan 0.000 0.562 7 I N 7.754 128.277 120.570 -0.079 0.000 2.362 7 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 7 I C -0.319 175.762 176.117 -0.059 0.000 0.994 7 I CA -0.361 60.903 61.300 -0.061 0.000 1.158 7 I CB 1.643 39.609 38.000 -0.056 0.000 1.315 7 I HN 0.500 nan 8.210 nan 0.000 0.451 8 I N 6.830 127.370 120.570 -0.049 0.000 2.913 8 I HA 0.305 4.475 4.170 -0.000 0.000 0.302 8 I C -0.931 175.164 176.117 -0.037 0.000 1.246 8 I CA -0.604 60.671 61.300 -0.042 0.000 1.010 8 I CB 2.375 40.354 38.000 -0.034 0.000 1.259 8 I HN 0.710 nan 8.210 nan 0.000 0.434 9 N N 4.596 123.275 118.700 -0.035 0.000 2.513 9 N HA 0.076 4.816 4.740 -0.000 0.000 0.274 9 N C -0.272 175.224 175.510 -0.022 0.000 1.189 9 N CA -0.571 52.454 53.050 -0.041 0.000 0.975 9 N CB 1.103 39.554 38.487 -0.061 0.000 1.157 9 N HN 0.522 nan 8.380 nan 0.000 0.465 10 D N 1.329 121.712 120.400 -0.028 0.000 2.149 10 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 10 D C 1.905 178.205 176.300 -0.000 0.000 1.001 10 D CA 1.296 55.287 54.000 -0.015 0.000 0.849 10 D CB -0.079 40.709 40.800 -0.021 0.000 0.939 10 D HN 0.543 nan 8.370 nan 0.000 0.449 11 L N 0.883 122.107 121.223 0.002 0.000 1.994 11 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 11 L C 2.121 179.017 176.870 0.042 0.000 1.071 11 L CA 1.145 55.995 54.840 0.017 0.000 0.745 11 L CB -0.366 41.704 42.059 0.019 0.000 0.892 11 L HN -0.089 nan 8.230 nan 0.000 0.431 12 D N 0.113 120.553 120.400 0.066 0.000 2.219 12 D HA -0.116 4.523 4.640 -0.000 0.000 0.205 12 D C 2.171 178.534 176.300 0.106 0.000 0.970 12 D CA 1.323 55.404 54.000 0.134 0.000 0.851 12 D CB 0.137 41.013 40.800 0.126 0.000 0.943 12 D HN 0.318 nan 8.370 nan 0.000 0.488 13 A N 1.225 124.076 122.820 0.052 0.000 1.902 13 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 13 A C 2.084 179.693 177.584 0.043 0.000 1.181 13 A CA 1.267 53.327 52.037 0.038 0.000 0.623 13 A CB -0.416 18.592 19.000 0.014 0.000 0.818 13 A HN 0.165 nan 8.150 nan 0.000 0.443 14 E N -0.705 119.515 120.200 0.034 0.000 2.106 14 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 14 E C 2.365 178.983 176.600 0.030 0.000 0.984 14 E CA 0.744 57.159 56.400 0.025 0.000 0.806 14 E CB -0.121 29.586 29.700 0.012 0.000 0.750 14 E HN 0.505 nan 8.360 nan 0.000 0.458 15 R N 0.413 120.936 120.500 0.038 0.000 2.066 15 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 15 R C 2.401 178.758 176.300 0.095 0.000 1.131 15 R CA 1.033 57.142 56.100 0.013 0.000 0.955 15 R CB -0.218 30.042 30.300 -0.066 0.000 0.851 15 R HN 0.193 nan 8.270 nan 0.000 0.432 16 I N 0.657 121.333 120.570 0.176 0.000 2.394 16 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 16 I C 2.000 178.179 176.117 0.104 0.000 1.136 16 I CA 1.207 62.615 61.300 0.179 0.000 1.425 16 I CB -0.334 37.745 38.000 0.131 0.000 1.079 16 I HN 0.157 nan 8.210 nan 0.000 0.425 17 D N 1.469 121.914 120.400 0.074 0.000 2.117 17 D HA -0.175 4.464 4.640 -0.000 0.000 0.197 17 D C 2.115 178.450 176.300 0.060 0.000 0.987 17 D CA 1.463 55.496 54.000 0.055 0.000 0.829 17 D CB 0.005 40.828 40.800 0.039 0.000 0.961 17 D HN 0.302 nan 8.370 nan 0.000 0.460 18 I N -0.218 120.385 120.570 0.055 0.000 2.353 18 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 18 I C 2.220 178.386 176.117 0.083 0.000 1.119 18 I CA 0.232 61.562 61.300 0.050 0.000 1.417 18 I CB -0.161 37.853 38.000 0.023 0.000 1.078 18 I HN 0.134 nan 8.210 nan 0.000 0.421 19 L N 1.040 122.331 121.223 0.114 0.000 2.012 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 19 L C 2.242 179.271 176.870 0.265 0.000 1.073 19 L CA 1.945 56.903 54.840 0.196 0.000 0.748 19 L CB -0.492 41.701 42.059 0.225 0.000 0.891 19 L HN 0.144 nan 8.230 nan 0.000 0.431 20 L N -0.135 121.191 121.223 0.172 0.000 2.275 20 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 20 L C 2.218 179.192 176.870 0.173 0.000 1.119 20 L CA 1.261 56.200 54.840 0.165 0.000 0.790 20 L CB -0.706 41.399 42.059 0.076 0.000 0.919 20 L HN 0.519 nan 8.230 nan 0.000 0.443 21 E N -1.056 119.219 120.200 0.125 0.000 2.489 21 E HA -0.019 4.330 4.350 -0.000 0.000 0.193 21 E C 0.082 176.722 176.600 0.067 0.000 1.057 21 E CA -0.225 56.225 56.400 0.083 0.000 0.866 21 E CB 0.074 29.805 29.700 0.052 0.000 0.916 21 E HN 0.355 nan 8.360 nan 0.000 0.500 22 Q N 2.150 122.003 119.800 0.087 0.000 2.313 22 Q HA 0.069 4.408 4.340 -0.000 0.000 0.266 22 Q C -1.412 174.550 176.000 -0.062 0.000 0.989 22 Q CA -2.159 53.631 55.803 -0.022 0.000 0.890 22 Q CB 0.883 29.551 28.738 -0.117 0.000 1.200 22 Q HN 0.102 nan 8.270 nan 0.000 0.396 23 P HA -0.169 nan 4.420 nan 0.000 0.221 23 P C 0.650 177.887 177.300 -0.105 0.000 1.145 23 P CA 1.299 64.362 63.100 -0.060 0.000 0.795 23 P CB 0.273 31.943 31.700 -0.050 0.000 0.775 24 A N -0.671 122.005 122.820 -0.240 0.000 2.019 24 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 24 A C 1.738 179.187 177.584 -0.225 0.000 1.164 24 A CA 1.005 52.857 52.037 -0.309 0.000 0.644 24 A CB -1.606 17.079 19.000 -0.524 0.000 0.805 24 A HN 0.286 nan 8.150 nan 0.000 0.449 25 Y N -0.512 119.791 120.300 0.005 0.000 2.468 25 Y HA 0.447 4.997 4.550 -0.000 0.000 0.268 25 Y C 1.345 177.244 175.900 -0.002 0.000 1.177 25 Y CA -0.403 57.698 58.100 0.002 0.000 1.265 25 Y CB -0.044 38.420 38.460 0.008 0.000 1.103 25 Y HN 0.294 nan 8.280 nan 0.000 0.522 26 A N 0.828 123.710 122.820 0.102 0.000 2.548 26 A HA 0.367 4.687 4.320 -0.000 0.000 0.247 26 A C 1.547 179.163 177.584 0.053 0.000 1.067 26 A CA 0.908 52.983 52.037 0.063 0.000 0.757 26 A CB -0.748 18.268 19.000 0.028 0.000 0.996 26 A HN 0.862 nan 8.150 nan 0.000 0.504 27 G N 1.435 110.260 108.800 0.042 0.000 2.184 27 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 27 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 27 G C 0.116 175.027 174.900 0.018 0.000 0.975 27 G CA 0.359 45.473 45.100 0.023 0.000 0.642 27 G HN 0.797 nan 8.290 nan 0.000 0.536 28 L N 1.424 122.668 121.223 0.035 0.000 2.319 28 L HA 0.235 4.575 4.340 -0.000 0.000 0.280 28 L C -0.051 176.798 176.870 -0.035 0.000 1.099 28 L CA -1.626 53.221 54.840 0.011 0.000 0.828 28 L CB 1.082 43.166 42.059 0.043 0.000 1.150 28 L HN -0.042 nan 8.230 nan 0.000 0.442 29 P HA -0.218 nan 4.420 nan 0.000 0.216 29 P C 1.602 178.805 177.300 -0.161 0.000 1.153 29 P CA 1.358 64.391 63.100 -0.111 0.000 0.858 29 P CB 0.357 31.979 31.700 -0.130 0.000 0.789 30 I N 0.080 120.545 120.570 -0.174 0.000 2.286 30 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 30 I C 2.561 178.592 176.117 -0.143 0.000 1.115 30 I CA 1.350 62.525 61.300 -0.209 0.000 1.392 30 I CB -1.776 36.110 38.000 -0.190 0.000 1.065 30 I HN -0.064 nan 8.210 nan 0.000 0.418 31 A N 0.643 123.390 122.820 -0.121 0.000 1.898 31 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 31 A C 1.961 179.527 177.584 -0.030 0.000 1.181 31 A CA 1.747 53.730 52.037 -0.091 0.000 0.620 31 A CB -0.513 18.457 19.000 -0.049 0.000 0.819 31 A HN 0.367 nan 8.150 nan 0.000 0.442 32 D N 0.298 120.682 120.400 -0.027 0.000 2.117 32 D HA -0.044 4.595 4.640 -0.000 0.000 0.198 32 D C 2.211 178.515 176.300 0.008 0.000 0.982 32 D CA 1.464 55.460 54.000 -0.006 0.000 0.828 32 D CB -0.489 40.302 40.800 -0.015 0.000 0.967 32 D HN 0.429 nan 8.370 nan 0.000 0.464 33 A N 1.003 123.811 122.820 -0.020 0.000 1.902 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 33 A C 2.411 180.103 177.584 0.181 0.000 1.181 33 A CA 0.839 52.909 52.037 0.055 0.000 0.623 33 A CB -0.796 18.110 19.000 -0.155 0.000 0.818 33 A HN 0.175 nan 8.150 nan 0.000 0.443 34 L N -0.398 120.898 121.223 0.122 0.000 2.083 34 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 34 L C 2.441 179.356 176.870 0.075 0.000 1.083 34 L CA 1.125 56.039 54.840 0.124 0.000 0.752 34 L CB -0.585 41.505 42.059 0.051 0.000 0.899 34 L HN 0.417 nan 8.230 nan 0.000 0.433 35 N N 0.200 118.932 118.700 0.053 0.000 2.120 35 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 35 N C 1.826 177.363 175.510 0.046 0.000 1.024 35 N CA 1.586 54.661 53.050 0.043 0.000 0.852 35 N CB -0.051 38.458 38.487 0.036 0.000 1.003 35 N HN 0.318 nan 8.380 nan 0.000 0.424 36 A N 1.383 124.239 122.820 0.061 0.000 1.902 36 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 36 A C 2.059 179.674 177.584 0.052 0.000 1.181 36 A CA 1.174 53.247 52.037 0.059 0.000 0.623 36 A CB -0.271 18.776 19.000 0.079 0.000 0.818 36 A HN 0.168 nan 8.150 nan 0.000 0.443 37 E N 0.123 120.364 120.200 0.068 0.000 2.106 37 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 37 E C 2.039 178.638 176.600 -0.002 0.000 0.984 37 E CA 0.696 57.107 56.400 0.019 0.000 0.806 37 E CB -0.457 29.246 29.700 0.004 0.000 0.750 37 E HN 0.658 nan 8.360 nan 0.000 0.458 38 L N 0.838 122.069 121.223 0.013 0.000 2.131 38 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 38 L C 2.150 179.022 176.870 0.003 0.000 1.092 38 L CA 1.294 56.138 54.840 0.005 0.000 0.759 38 L CB -0.304 41.765 42.059 0.017 0.000 0.903 38 L HN 0.084 nan 8.230 nan 0.000 0.435 39 D N 0.464 120.869 120.400 0.009 0.000 2.264 39 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 39 D C 1.698 177.997 176.300 -0.002 0.000 0.966 39 D CA 0.824 54.828 54.000 0.006 0.000 0.864 39 D CB 0.267 41.074 40.800 0.013 0.000 0.933 39 D HN 0.335 nan 8.370 nan 0.000 0.499 40 R N -0.713 119.783 120.500 -0.008 0.000 2.577 40 R HA 0.574 4.914 4.340 -0.000 0.000 0.344 40 R C 0.268 176.551 176.300 -0.029 0.000 1.037 40 R CA -0.354 55.736 56.100 -0.017 0.000 1.102 40 R CB 0.541 30.830 30.300 -0.018 0.000 1.313 40 R HN -0.043 nan 8.270 nan 0.000 0.561 41 A N 1.499 124.302 122.820 -0.029 0.000 2.332 41 A HA 0.144 4.464 4.320 -0.000 0.000 0.258 41 A C -0.503 177.061 177.584 -0.034 0.000 1.087 41 A CA -0.309 51.705 52.037 -0.038 0.000 0.802 41 A CB 0.515 19.494 19.000 -0.035 0.000 1.042 41 A HN 0.379 nan 8.150 nan 0.000 0.489 42 Q N 0.739 120.515 119.800 -0.040 0.000 2.340 42 Q HA 0.563 4.903 4.340 -0.000 0.000 0.259 42 Q C -1.300 174.680 176.000 -0.034 0.000 0.964 42 Q CA -0.266 55.516 55.803 -0.035 0.000 0.900 42 Q CB 0.646 29.360 28.738 -0.039 0.000 1.228 42 Q HN 0.710 nan 8.270 nan 0.000 0.449 43 M N 2.656 122.239 119.600 -0.029 0.000 2.537 43 M HA 0.553 5.033 4.480 -0.000 0.000 0.324 43 M C -0.767 175.513 176.300 -0.033 0.000 1.187 43 M CA -0.322 54.960 55.300 -0.030 0.000 0.993 43 M CB 1.835 34.421 32.600 -0.023 0.000 1.666 43 M HN 0.866 nan 8.290 nan 0.000 0.461 44 C N -1.449 117.826 119.300 -0.040 0.000 3.321 44 C HA 0.891 5.351 4.460 -0.000 0.000 0.329 44 C C -0.113 174.838 174.990 -0.065 0.000 1.394 44 C CA -1.217 57.772 59.018 -0.048 0.000 1.291 44 C CB 1.094 28.805 27.740 -0.049 0.000 1.606 44 C HN 0.993 nan 8.230 nan 0.000 0.463 45 S N 1.073 116.725 115.700 -0.080 0.000 2.593 45 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 45 S C -1.235 173.256 174.600 -0.183 0.000 1.334 45 S CA -0.224 57.908 58.200 -0.113 0.000 1.015 45 S CB 0.595 63.729 63.200 -0.110 0.000 0.912 45 S HN 0.810 nan 8.310 nan 0.000 0.541 46 P HA -0.202 nan 4.420 nan 0.000 0.217 46 P C 1.218 178.154 177.300 -0.607 0.000 1.148 46 P CA 1.497 64.368 63.100 -0.383 0.000 0.828 46 P CB 0.038 31.499 31.700 -0.398 0.000 0.783 47 E N 0.472 120.246 120.200 -0.711 0.000 2.204 47 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 47 E C 1.419 177.915 176.600 -0.174 0.000 0.989 47 E CA 0.806 56.885 56.400 -0.535 0.000 0.824 47 E CB -0.116 29.402 29.700 -0.303 0.000 0.756 47 E HN 0.351 nan 8.360 nan 0.000 0.477 48 E N 0.043 120.157 120.200 -0.144 0.000 2.479 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 48 E C 0.089 176.666 176.600 -0.039 0.000 1.049 48 E CA -0.410 55.953 56.400 -0.062 0.000 0.870 48 E CB 0.112 29.777 29.700 -0.057 0.000 0.944 48 E HN 0.151 nan 8.360 nan 0.000 0.492 49 M N 2.519 122.081 119.600 -0.063 0.000 2.303 49 M HA 0.110 4.589 4.480 -0.000 0.000 0.350 49 M C -2.524 173.803 176.300 0.045 0.000 1.518 49 M CA -2.401 52.877 55.300 -0.037 0.000 1.070 49 M CB 0.338 32.890 32.600 -0.081 0.000 1.910 49 M HN -0.294 nan 8.290 nan 0.000 0.458 50 P HA -0.011 nan 4.420 nan 0.000 0.266 50 P C -0.115 177.268 177.300 0.138 0.000 1.195 50 P CA 0.325 63.475 63.100 0.083 0.000 0.768 50 P CB 0.225 31.939 31.700 0.024 0.000 0.838 51 H N 1.321 120.374 119.070 -0.028 0.000 2.559 51 H HA -0.083 4.472 4.556 -0.000 0.000 0.273 51 H C 0.648 175.957 175.328 -0.032 0.000 1.000 51 H CA 0.706 56.738 56.048 -0.028 0.000 1.195 51 H CB 0.197 29.950 29.762 -0.015 0.000 1.368 51 H HN 0.546 nan 8.280 nan 0.000 0.592 52 D N 0.058 120.504 120.400 0.077 0.000 2.424 52 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 52 D C 0.221 176.519 176.300 -0.005 0.000 1.150 52 D CA -0.066 53.952 54.000 0.029 0.000 0.831 52 D CB -0.179 40.636 40.800 0.026 0.000 0.981 52 D HN -0.066 nan 8.370 nan 0.000 0.500 53 V N 1.094 120.996 119.914 -0.020 0.000 2.481 53 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 53 V C 0.532 176.590 176.094 -0.059 0.000 1.042 53 V CA -0.998 61.277 62.300 -0.042 0.000 0.928 53 V CB 2.025 33.821 31.823 -0.045 0.000 0.986 53 V HN -0.042 nan 8.190 nan 0.000 0.462 54 V N 5.469 125.345 119.914 -0.064 0.000 2.415 54 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 54 V C 0.736 176.780 176.094 -0.083 0.000 1.042 54 V CA 0.126 62.383 62.300 -0.071 0.000 1.000 54 V CB 0.567 32.343 31.823 -0.078 0.000 1.015 54 V HN 1.105 nan 8.190 nan 0.000 0.478 55 T N 3.384 117.887 114.554 -0.084 0.000 2.940 55 T HA 0.630 4.979 4.350 -0.000 0.000 0.288 55 T C -0.078 174.572 174.700 -0.083 0.000 1.045 55 T CA -1.148 60.903 62.100 -0.082 0.000 1.018 55 T CB 1.380 70.203 68.868 -0.076 0.000 1.151 55 T HN 0.230 nan 8.240 nan 0.000 0.529 56 M N 2.775 122.320 119.600 -0.091 0.000 2.248 56 M HA 0.129 4.609 4.480 -0.000 0.000 0.343 56 M C 0.808 177.089 176.300 -0.032 0.000 1.243 56 M CA 0.798 56.020 55.300 -0.130 0.000 1.025 56 M CB -0.803 31.684 32.600 -0.189 0.000 1.759 56 M HN 0.916 nan 8.290 nan 0.000 0.452 57 N N -0.042 118.651 118.700 -0.013 0.000 2.909 57 N HA -0.143 4.597 4.740 -0.000 0.000 0.242 57 N C -0.638 174.958 175.510 0.142 0.000 0.975 57 N CA 0.685 53.788 53.050 0.088 0.000 0.921 57 N CB -0.854 37.721 38.487 0.147 0.000 1.112 57 N HN 0.599 nan 8.380 nan 0.000 0.581 58 S N 0.256 115.986 115.700 0.050 0.000 2.601 58 S HA 0.341 4.810 4.470 -0.000 0.000 0.271 58 S C 0.684 175.359 174.600 0.125 0.000 1.305 58 S CA -0.527 57.700 58.200 0.045 0.000 1.022 58 S CB 2.278 65.449 63.200 -0.048 0.000 0.940 58 S HN 0.254 nan 8.310 nan 0.000 0.525 59 R N 1.572 122.187 120.500 0.191 0.000 2.295 59 R HA 0.623 4.963 4.340 -0.000 0.000 0.324 59 R C -1.367 175.009 176.300 0.127 0.000 0.968 59 R CA -0.328 55.868 56.100 0.160 0.000 0.837 59 R CB 0.846 31.251 30.300 0.175 0.000 1.133 59 R HN 0.433 nan 8.270 nan 0.000 0.450 60 V N 4.312 124.307 119.914 0.135 0.000 2.789 60 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 60 V C -1.188 175.049 176.094 0.237 0.000 1.073 60 V CA -0.915 61.478 62.300 0.154 0.000 0.921 60 V CB 2.020 33.914 31.823 0.118 0.000 1.009 60 V HN 0.798 nan 8.190 nan 0.000 0.426 61 K N 6.069 126.570 120.400 0.168 0.000 2.211 61 K HA 0.625 4.945 4.320 -0.000 0.000 0.275 61 K C -1.288 175.413 176.600 0.168 0.000 1.024 61 K CA -0.425 55.917 56.287 0.093 0.000 0.887 61 K CB 0.965 33.480 32.500 0.026 0.000 1.084 61 K HN 0.651 nan 8.250 nan 0.000 0.463 62 F N 0.867 120.820 119.950 0.005 0.000 2.643 62 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 62 F C -1.138 174.666 175.800 0.006 0.000 1.096 62 F CA -1.341 56.660 58.000 0.002 0.000 0.953 62 F CB 1.177 40.175 39.000 -0.003 0.000 1.345 62 F HN 0.363 nan 8.300 nan 0.000 0.468 63 R N 1.924 122.489 120.500 0.108 0.000 2.494 63 R HA 0.375 4.715 4.340 -0.000 0.000 0.305 63 R C -1.438 174.947 176.300 0.142 0.000 0.959 63 R CA -0.618 55.499 56.100 0.028 0.000 0.864 63 R CB 1.401 31.717 30.300 0.027 0.000 1.159 63 R HN 1.023 nan 8.270 nan 0.000 0.446 64 N N 4.506 123.266 118.700 0.100 0.000 2.411 64 N HA 0.076 4.816 4.740 -0.000 0.000 0.259 64 N C 0.496 176.072 175.510 0.110 0.000 1.103 64 N CA -0.322 52.817 53.050 0.148 0.000 0.954 64 N CB 0.686 39.246 38.487 0.122 0.000 1.085 64 N HN 0.605 nan 8.380 nan 0.000 0.485 65 L N 2.434 123.739 121.223 0.137 0.000 2.675 65 L HA 0.038 4.378 4.340 -0.000 0.000 0.239 65 L C 1.187 178.106 176.870 0.083 0.000 1.151 65 L CA 0.145 55.059 54.840 0.122 0.000 0.905 65 L CB -0.057 42.108 42.059 0.176 0.000 1.057 65 L HN 0.582 nan 8.230 nan 0.000 0.435 66 S N -0.138 115.607 115.700 0.075 0.000 2.497 66 S HA -0.005 4.464 4.470 -0.000 0.000 0.218 66 S C 0.860 175.471 174.600 0.020 0.000 1.023 66 S CA 0.526 58.740 58.200 0.023 0.000 0.913 66 S CB 0.286 63.518 63.200 0.053 0.000 0.800 66 S HN 0.660 nan 8.310 nan 0.000 0.505 67 D N -1.491 118.928 120.400 0.032 0.000 2.497 67 D HA 0.256 4.895 4.640 -0.000 0.000 0.256 67 D C 1.028 177.337 176.300 0.015 0.000 1.273 67 D CA 0.598 54.609 54.000 0.019 0.000 0.812 67 D CB -0.476 40.336 40.800 0.019 0.000 1.190 67 D HN 0.220 nan 8.370 nan 0.000 0.524 68 G N 0.298 109.111 108.800 0.022 0.000 2.184 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 68 G C -0.112 174.783 174.900 -0.008 0.000 0.975 68 G CA 0.112 45.219 45.100 0.011 0.000 0.642 68 G HN 0.325 nan 8.290 nan 0.000 0.536 69 E N 0.285 120.478 120.200 -0.012 0.000 2.376 69 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 69 E C 0.387 176.926 176.600 -0.101 0.000 1.009 69 E CA -0.055 56.318 56.400 -0.045 0.000 0.902 69 E CB 1.813 31.493 29.700 -0.034 0.000 0.972 69 E HN 0.199 nan 8.360 nan 0.000 0.439 70 V N 4.885 124.720 119.914 -0.133 0.000 2.427 70 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 70 V C 0.409 176.322 176.094 -0.302 0.000 1.034 70 V CA -0.492 61.678 62.300 -0.217 0.000 0.893 70 V CB 1.331 33.073 31.823 -0.136 0.000 0.982 70 V HN 0.532 nan 8.190 nan 0.000 0.452 71 R N 2.619 122.782 120.500 -0.562 0.000 2.808 71 R HA 0.790 5.129 4.340 -0.000 0.000 0.272 71 R C -1.841 174.174 176.300 -0.474 0.000 0.995 71 R CA -0.836 54.954 56.100 -0.516 0.000 0.917 71 R CB 2.676 32.637 30.300 -0.565 0.000 1.217 71 R HN 0.452 nan 8.270 nan 0.000 0.471 72 V N 2.258 122.067 119.914 -0.175 0.000 2.444 72 V HA 0.567 4.686 4.120 -0.000 0.000 0.294 72 V C -0.281 175.863 176.094 0.083 0.000 1.022 72 V CA -0.607 61.684 62.300 -0.015 0.000 0.850 72 V CB 1.569 33.389 31.823 -0.004 0.000 0.992 72 V HN 0.649 nan 8.190 nan 0.000 0.426 73 R N 1.847 122.469 120.500 0.204 0.000 2.739 73 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 73 R C -1.064 175.322 176.300 0.143 0.000 1.010 73 R CA -0.736 55.473 56.100 0.181 0.000 0.897 73 R CB 2.501 32.951 30.300 0.249 0.000 1.236 73 R HN 0.640 nan 8.270 nan 0.000 0.466 74 T N 2.159 116.769 114.554 0.094 0.000 2.767 74 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 74 T C -0.788 173.934 174.700 0.037 0.000 0.973 74 T CA -0.545 61.599 62.100 0.074 0.000 0.996 74 T CB 0.887 69.798 68.868 0.070 0.000 0.927 74 T HN 0.171 nan 8.240 nan 0.000 0.456 75 L N 6.647 127.873 121.223 0.005 0.000 2.361 75 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 75 L C -0.161 176.665 176.870 -0.073 0.000 1.113 75 L CA 0.092 54.898 54.840 -0.057 0.000 0.849 75 L CB -0.010 41.991 42.059 -0.097 0.000 1.155 75 L HN 0.537 nan 8.230 nan 0.000 0.452 76 V N 2.353 122.216 119.914 -0.084 0.000 3.141 76 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 76 V C -0.680 175.339 176.094 -0.126 0.000 1.157 76 V CA -1.083 61.177 62.300 -0.068 0.000 1.041 76 V CB 1.383 33.226 31.823 0.034 0.000 1.071 76 V HN 0.562 nan 8.190 nan 0.000 0.441 77 Y N 1.857 122.173 120.300 0.027 0.000 2.301 77 Y HA 0.406 4.957 4.550 0.000 0.000 0.328 77 Y C -1.072 174.852 175.900 0.040 0.000 1.242 77 Y CA -1.101 57.018 58.100 0.031 0.000 1.323 77 Y CB 0.983 39.465 38.460 0.036 0.000 1.266 77 Y HN 0.491 nan 8.280 nan 0.000 0.527 78 P HA -0.307 nan 4.420 nan 0.000 0.217 78 P C 0.969 178.347 177.300 0.130 0.000 1.151 78 P CA 2.298 65.489 63.100 0.153 0.000 0.849 78 P CB -0.048 31.767 31.700 0.192 0.000 0.787 79 A N -0.158 122.745 122.820 0.139 0.000 2.125 79 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 79 A C 2.158 179.791 177.584 0.082 0.000 1.156 79 A CA 1.384 53.476 52.037 0.091 0.000 0.671 79 A CB -1.025 18.015 19.000 0.066 0.000 0.794 79 A HN 0.236 nan 8.150 nan 0.000 0.459 80 K N -1.197 119.266 120.400 0.106 0.000 2.399 80 K HA 0.229 4.549 4.320 -0.000 0.000 0.204 80 K C 0.128 176.770 176.600 0.070 0.000 1.023 80 K CA -0.312 56.026 56.287 0.086 0.000 1.127 80 K CB 0.084 32.649 32.500 0.109 0.000 0.856 80 K HN 0.253 nan 8.250 nan 0.000 0.514 81 M N 2.162 121.803 119.600 0.068 0.000 2.193 81 M HA 0.044 4.524 4.480 -0.000 0.000 0.342 81 M C 0.360 176.686 176.300 0.043 0.000 1.413 81 M CA 0.591 55.922 55.300 0.053 0.000 1.191 81 M CB 0.607 33.239 32.600 0.054 0.000 1.633 81 M HN 0.163 nan 8.290 nan 0.000 0.458 82 T N -0.696 113.879 114.554 0.036 0.000 2.975 82 T HA 0.211 4.561 4.350 -0.000 0.000 0.261 82 T C 0.034 174.749 174.700 0.025 0.000 0.984 82 T CA -0.232 61.885 62.100 0.029 0.000 0.911 82 T CB 0.518 69.401 68.868 0.025 0.000 1.127 82 T HN 0.479 nan 8.240 nan 0.000 0.514 83 D N 1.736 122.152 120.400 0.027 0.000 2.336 83 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 83 D C 1.071 177.389 176.300 0.029 0.000 1.326 83 D CA -0.169 53.846 54.000 0.025 0.000 0.973 83 D CB 1.688 42.500 40.800 0.021 0.000 1.255 83 D HN 0.145 nan 8.370 nan 0.000 0.558 84 S N 2.628 118.346 115.700 0.030 0.000 2.500 84 S HA -0.101 4.368 4.470 -0.000 0.000 0.239 84 S C 1.222 175.845 174.600 0.038 0.000 0.989 84 S CA 0.427 58.648 58.200 0.034 0.000 0.951 84 S CB -0.020 63.200 63.200 0.032 0.000 0.759 84 S HN 0.405 nan 8.310 nan 0.000 0.523 85 N N 1.544 120.263 118.700 0.031 0.000 2.446 85 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 85 N C 1.416 176.945 175.510 0.033 0.000 1.054 85 N CA 1.633 54.701 53.050 0.029 0.000 0.905 85 N CB 0.104 38.602 38.487 0.019 0.000 0.973 85 N HN 0.848 nan 8.380 nan 0.000 0.448 86 T N -3.907 110.669 114.554 0.036 0.000 3.016 86 T HA 0.265 4.615 4.350 -0.000 0.000 0.271 86 T C 0.564 175.295 174.700 0.052 0.000 0.968 86 T CA -0.247 61.877 62.100 0.040 0.000 0.891 86 T CB 0.887 69.771 68.868 0.027 0.000 1.149 86 T HN -0.096 nan 8.240 nan 0.000 0.524 87 Q N 0.381 120.211 119.800 0.050 0.000 2.399 87 Q HA 0.763 5.102 4.340 -0.000 0.000 0.276 87 Q C -2.075 173.954 176.000 0.048 0.000 1.098 87 Q CA -1.116 54.716 55.803 0.048 0.000 0.827 87 Q CB 2.788 31.549 28.738 0.038 0.000 1.386 87 Q HN 0.206 nan 8.270 nan 0.000 0.443 88 L N 0.687 121.928 121.223 0.031 0.000 2.439 88 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 88 L C -0.892 175.965 176.870 -0.022 0.000 0.972 88 L CA -0.119 54.727 54.840 0.011 0.000 0.836 88 L CB 2.171 44.231 42.059 0.001 0.000 1.255 88 L HN 0.606 nan 8.230 nan 0.000 0.404 89 S N 2.916 118.605 115.700 -0.018 0.000 2.549 89 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 89 S C 1.175 175.728 174.600 -0.077 0.000 1.321 89 S CA 0.144 58.324 58.200 -0.034 0.000 1.054 89 S CB 1.141 64.339 63.200 -0.004 0.000 0.899 89 S HN 0.681 nan 8.310 nan 0.000 0.497 90 V N 6.450 126.291 119.914 -0.121 0.000 2.913 90 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 90 V C 1.552 177.571 176.094 -0.126 0.000 1.098 90 V CA 1.511 63.723 62.300 -0.146 0.000 1.121 90 V CB -0.455 31.232 31.823 -0.227 0.000 0.714 90 V HN 0.894 nan 8.190 nan 0.000 0.487 91 M N 0.162 119.684 119.600 -0.130 0.000 2.561 91 M HA 0.320 4.800 4.480 -0.000 0.000 0.238 91 M C 0.844 177.066 176.300 -0.131 0.000 1.131 91 M CA 0.401 55.587 55.300 -0.190 0.000 1.046 91 M CB -0.964 31.461 32.600 -0.292 0.000 1.532 91 M HN 0.408 nan 8.290 nan 0.000 0.497 92 A N 1.522 124.291 122.820 -0.085 0.000 2.304 92 A HA 0.509 4.829 4.320 -0.000 0.000 0.301 92 A C -1.331 176.210 177.584 -0.072 0.000 1.132 92 A CA -1.282 50.717 52.037 -0.063 0.000 0.819 92 A CB 0.259 19.237 19.000 -0.036 0.000 1.094 92 A HN 0.108 nan 8.150 nan 0.000 0.492 93 P HA -0.176 nan 4.420 nan 0.000 0.216 93 P C 1.489 178.762 177.300 -0.045 0.000 1.157 93 P CA 1.639 64.686 63.100 -0.089 0.000 0.880 93 P CB -0.058 31.582 31.700 -0.100 0.000 0.791 94 V N 0.187 120.071 119.914 -0.050 0.000 2.427 94 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 94 V C 2.869 178.872 176.094 -0.151 0.000 1.051 94 V CA 2.298 64.544 62.300 -0.090 0.000 1.048 94 V CB -1.869 29.905 31.823 -0.082 0.000 0.666 94 V HN 0.186 nan 8.190 nan 0.000 0.456 95 G N -0.226 108.505 108.800 -0.116 0.000 2.402 95 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 95 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 95 G C 1.759 176.604 174.900 -0.092 0.000 1.162 95 G CA 0.957 45.979 45.100 -0.129 0.000 0.777 95 G HN 0.589 nan 8.290 nan 0.000 0.539 96 A N 1.041 123.847 122.820 -0.023 0.000 1.930 96 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 96 A C 2.766 180.458 177.584 0.179 0.000 1.175 96 A CA 2.100 54.186 52.037 0.082 0.000 0.627 96 A CB -0.628 18.453 19.000 0.135 0.000 0.815 96 A HN 0.715 nan 8.150 nan 0.000 0.443 97 A N -0.214 122.718 122.820 0.187 0.000 1.898 97 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 97 A C 2.128 179.650 177.584 -0.102 0.000 1.181 97 A CA 1.378 53.495 52.037 0.133 0.000 0.620 97 A CB -0.544 18.548 19.000 0.153 0.000 0.819 97 A HN 0.459 nan 8.150 nan 0.000 0.442 98 L N -0.759 120.371 121.223 -0.155 0.000 2.093 98 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 98 L C 1.020 177.794 176.870 -0.161 0.000 1.085 98 L CA -0.129 54.588 54.840 -0.204 0.000 0.755 98 L CB -0.644 41.234 42.059 -0.303 0.000 0.904 98 L HN 0.403 nan 8.230 nan 0.000 0.435 99 L N 1.356 122.494 121.223 -0.141 0.000 2.667 99 L HA 0.080 4.419 4.340 -0.000 0.000 0.278 99 L C 1.180 177.969 176.870 -0.136 0.000 1.217 99 L CA 1.309 56.072 54.840 -0.128 0.000 0.935 99 L CB 0.144 42.138 42.059 -0.109 0.000 1.193 99 L HN 0.361 nan 8.230 nan 0.000 0.493 100 G N 3.423 112.152 108.800 -0.117 0.000 2.184 100 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 100 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 100 G C 0.375 175.206 174.900 -0.114 0.000 0.975 100 G CA 0.382 45.415 45.100 -0.112 0.000 0.642 100 G HN 0.629 nan 8.290 nan 0.000 0.536 101 L N -0.025 121.125 121.223 -0.121 0.000 2.466 101 L HA 0.549 4.889 4.340 -0.000 0.000 0.257 101 L C 1.276 178.101 176.870 -0.074 0.000 1.189 101 L CA -0.622 54.153 54.840 -0.108 0.000 0.813 101 L CB 0.578 42.568 42.059 -0.116 0.000 1.118 101 L HN 0.144 nan 8.230 nan 0.000 0.471 102 R N 0.137 120.602 120.500 -0.059 0.000 2.668 102 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 102 R C -0.967 175.320 176.300 -0.023 0.000 0.976 102 R CA -0.977 55.101 56.100 -0.036 0.000 0.978 102 R CB 1.870 32.152 30.300 -0.030 0.000 1.133 102 R HN 0.270 nan 8.270 nan 0.000 0.484 103 V N 2.173 122.082 119.914 -0.008 0.000 2.617 103 V HA 0.057 4.176 4.120 -0.000 0.000 0.304 103 V C 1.401 177.498 176.094 0.004 0.000 1.040 103 V CA 2.062 64.365 62.300 0.006 0.000 1.149 103 V CB 0.753 32.584 31.823 0.014 0.000 0.914 103 V HN 1.169 nan 8.190 nan 0.000 0.487 104 G N 3.674 112.479 108.800 0.010 0.000 2.232 104 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 104 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 104 G C -0.059 174.843 174.900 0.003 0.000 0.996 104 G CA 0.018 45.123 45.100 0.009 0.000 0.626 104 G HN 0.657 nan 8.290 nan 0.000 0.509 105 D N 0.936 121.330 120.400 -0.010 0.000 2.313 105 D HA 0.662 5.302 4.640 -0.000 0.000 0.247 105 D C 0.230 176.512 176.300 -0.030 0.000 1.094 105 D CA 0.383 54.368 54.000 -0.024 0.000 0.925 105 D CB 1.530 42.301 40.800 -0.049 0.000 1.188 105 D HN 0.149 nan 8.370 nan 0.000 0.430 106 S N 0.274 115.950 115.700 -0.040 0.000 2.600 106 S HA 0.702 5.171 4.470 -0.000 0.000 0.300 106 S C -0.377 174.129 174.600 -0.156 0.000 1.087 106 S CA -0.745 57.406 58.200 -0.082 0.000 0.965 106 S CB 1.670 64.852 63.200 -0.030 0.000 1.089 106 S HN 0.417 nan 8.310 nan 0.000 0.496 107 I N 1.759 122.156 120.570 -0.288 0.000 2.619 107 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 107 I C -1.587 174.240 176.117 -0.482 0.000 1.100 107 I CA -0.523 60.607 61.300 -0.284 0.000 1.043 107 I CB 1.402 39.278 38.000 -0.206 0.000 1.239 107 I HN 0.672 nan 8.210 nan 0.000 0.420 108 H N 6.643 125.713 119.070 0.000 0.000 2.716 108 H HA 0.161 4.716 4.556 -0.000 0.000 0.260 108 H C -1.642 173.693 175.328 0.011 0.000 1.280 108 H CA -0.360 55.664 56.048 -0.040 0.000 1.506 108 H CB 0.793 30.628 29.762 0.122 0.000 1.514 108 H HN 0.526 nan 8.280 nan 0.000 0.502 109 W N 4.637 125.812 121.300 -0.209 0.000 2.283 109 W HA 0.243 4.903 4.660 -0.001 0.000 0.317 109 W C -0.224 176.211 176.519 -0.140 0.000 1.042 109 W CA -0.946 56.316 57.345 -0.137 0.000 1.348 109 W CB 0.614 29.994 29.460 -0.134 0.000 1.216 109 W HN 0.350 nan 8.180 nan 0.000 0.404 110 E N 6.697 126.959 120.200 0.103 0.000 2.167 110 E HA 0.332 4.682 4.350 -0.000 0.000 0.284 110 E C -0.595 175.913 176.600 -0.153 0.000 1.016 110 E CA -0.569 55.813 56.400 -0.029 0.000 0.817 110 E CB 1.809 31.536 29.700 0.044 0.000 1.080 110 E HN 0.402 nan 8.360 nan 0.000 0.397 111 L N 3.688 124.758 121.223 -0.256 0.000 2.342 111 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 111 L C -2.335 174.430 176.870 -0.175 0.000 1.008 111 L CA -2.380 52.273 54.840 -0.313 0.000 0.818 111 L CB 1.930 43.667 42.059 -0.537 0.000 1.296 111 L HN 0.190 nan 8.230 nan 0.000 0.427 112 P HA 0.286 nan 4.420 nan 0.000 0.281 112 P C 0.372 177.620 177.300 -0.087 0.000 1.286 112 P CA 0.143 63.193 63.100 -0.083 0.000 0.772 112 P CB 0.922 32.587 31.700 -0.059 0.000 0.862 113 G N 2.258 111.017 108.800 -0.068 0.000 2.240 113 G HA2 0.184 4.144 3.960 -0.000 0.000 0.181 113 G HA3 0.184 4.144 3.960 -0.000 0.000 0.181 113 G C 0.556 175.423 174.900 -0.055 0.000 1.028 113 G CA 0.204 45.269 45.100 -0.060 0.000 0.760 113 G HN 0.873 nan 8.290 nan 0.000 0.508 114 G N -1.617 107.151 108.800 -0.052 0.000 2.149 114 G HA2 0.102 4.062 3.960 -0.000 0.000 0.235 114 G HA3 0.102 4.062 3.960 -0.000 0.000 0.235 114 G C 0.068 174.937 174.900 -0.052 0.000 1.018 114 G CA 0.509 45.585 45.100 -0.039 0.000 0.728 114 G HN 1.565 nan 8.290 nan 0.000 0.508 115 V N -0.428 119.434 119.914 -0.086 0.000 2.656 115 V HA 0.966 5.085 4.120 -0.000 0.000 0.307 115 V C 0.255 176.269 176.094 -0.134 0.000 1.051 115 V CA -0.155 62.076 62.300 -0.116 0.000 0.893 115 V CB 1.828 33.544 31.823 -0.177 0.000 0.999 115 V HN 1.757 nan 8.190 nan 0.000 0.426 116 A N 2.817 125.578 122.820 -0.098 0.000 2.565 116 A HA 0.868 5.187 4.320 -0.000 0.000 0.298 116 A C -0.526 177.020 177.584 -0.063 0.000 1.062 116 A CA -0.158 51.823 52.037 -0.093 0.000 0.723 116 A CB 2.030 21.034 19.000 0.006 0.000 1.282 116 A HN 1.144 nan 8.150 nan 0.000 0.400 117 T N -0.500 113.966 114.554 -0.147 0.000 2.916 117 T HA 0.752 5.101 4.350 -0.000 0.000 0.298 117 T C -1.160 173.373 174.700 -0.279 0.000 1.031 117 T CA -0.528 61.523 62.100 -0.081 0.000 0.993 117 T CB 1.228 70.093 68.868 -0.005 0.000 1.045 117 T HN 0.699 nan 8.240 nan 0.000 0.454 118 H N 1.676 120.785 119.070 0.064 0.000 2.800 118 H HA 0.749 5.305 4.556 -0.000 0.000 0.322 118 H C -0.552 174.766 175.328 -0.015 0.000 0.979 118 H CA -0.608 55.440 56.048 0.001 0.000 1.277 118 H CB 1.105 30.948 29.762 0.135 0.000 1.484 118 H HN 0.574 nan 8.280 nan 0.000 0.512 119 L N 1.273 122.483 121.223 -0.022 0.000 2.409 119 L HA 0.561 4.901 4.340 -0.000 0.000 0.255 119 L C -0.530 176.337 176.870 -0.006 0.000 1.027 119 L CA -0.940 53.927 54.840 0.045 0.000 0.834 119 L CB 2.855 44.939 42.059 0.042 0.000 1.426 119 L HN 0.515 nan 8.230 nan 0.000 0.411 120 E N 0.690 120.934 120.200 0.074 0.000 2.246 120 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 120 E C -1.757 174.903 176.600 0.099 0.000 0.880 120 E CA -0.662 55.769 56.400 0.052 0.000 0.762 120 E CB 2.435 32.167 29.700 0.054 0.000 1.180 120 E HN 0.353 nan 8.360 nan 0.000 0.416 121 V N 6.758 126.708 119.914 0.061 0.000 2.427 121 V HA 0.082 4.201 4.120 -0.000 0.000 0.268 121 V C 1.131 177.265 176.094 0.068 0.000 1.046 121 V CA 0.126 62.475 62.300 0.082 0.000 0.970 121 V CB 0.780 32.619 31.823 0.028 0.000 1.001 121 V HN 0.810 nan 8.190 nan 0.000 0.476 122 L N 3.014 124.288 121.223 0.085 0.000 2.221 122 L HA 0.391 4.731 4.340 -0.000 0.000 0.202 122 L C 0.946 177.843 176.870 0.044 0.000 1.074 122 L CA 0.719 55.591 54.840 0.052 0.000 0.795 122 L CB 0.250 42.332 42.059 0.039 0.000 0.960 122 L HN 0.746 nan 8.230 nan 0.000 0.458 123 E N -0.207 120.026 120.200 0.056 0.000 2.388 123 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 123 E C -1.725 174.908 176.600 0.056 0.000 1.019 123 E CA -0.552 55.876 56.400 0.047 0.000 0.806 123 E CB 1.993 31.716 29.700 0.039 0.000 1.246 123 E HN -0.051 nan 8.360 nan 0.000 0.443 124 L N 4.192 125.441 121.223 0.043 0.000 2.283 124 L HA 0.319 4.659 4.340 -0.000 0.000 0.281 124 L C 0.871 177.773 176.870 0.053 0.000 1.033 124 L CA -0.161 54.703 54.840 0.039 0.000 0.848 124 L CB 0.995 43.059 42.059 0.008 0.000 1.226 124 L HN 0.717 nan 8.230 nan 0.000 0.429 125 E N 3.047 123.296 120.200 0.082 0.000 2.152 125 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 125 E C -0.669 176.032 176.600 0.169 0.000 0.983 125 E CA 0.924 57.385 56.400 0.103 0.000 0.818 125 E CB 0.424 30.183 29.700 0.098 0.000 0.758 125 E HN 0.423 nan 8.360 nan 0.000 0.467 126 Y N 0.345 120.652 120.300 0.011 0.000 2.436 126 Y HA 0.228 4.777 4.550 -0.001 0.000 0.327 126 Y C -1.726 174.171 175.900 -0.006 0.000 1.138 126 Y CA -0.843 57.258 58.100 0.002 0.000 1.042 126 Y CB 1.478 39.942 38.460 0.005 0.000 1.302 126 Y HN -0.271 nan 8.280 nan 0.000 0.439 127 Q N 8.834 128.157 119.800 -0.794 0.000 2.292 127 Q HA 0.397 4.737 4.340 -0.000 0.000 0.270 127 Q C -2.384 173.065 176.000 -0.918 0.000 1.024 127 Q CA -2.405 52.995 55.803 -0.671 0.000 0.768 127 Q CB 2.807 31.336 28.738 -0.348 0.000 1.250 127 Q HN 0.463 nan 8.270 nan 0.000 0.447 128 P HA -0.199 nan 4.420 nan 0.000 0.215 128 P C 0.245 177.463 177.300 -0.137 0.000 1.153 128 P CA 1.390 64.275 63.100 -0.357 0.000 0.853 128 P CB 0.526 32.187 31.700 -0.066 0.000 0.788 129 E N 0.359 120.497 120.200 -0.103 0.000 2.051 129 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 129 E C 2.329 178.926 176.600 -0.005 0.000 0.991 129 E CA 1.689 58.112 56.400 0.038 0.000 0.799 129 E CB -1.181 28.468 29.700 -0.085 0.000 0.748 129 E HN 0.196 nan 8.360 nan 0.000 0.449 130 A N 0.797 123.427 122.820 -0.316 0.000 1.972 130 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 130 A C 2.226 179.691 177.584 -0.199 0.000 1.169 130 A CA 1.615 53.323 52.037 -0.549 0.000 0.635 130 A CB -0.580 17.977 19.000 -0.737 0.000 0.810 130 A HN 0.263 nan 8.150 nan 0.000 0.446 131 A N -1.893 120.835 122.820 -0.153 0.000 2.238 131 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 131 A C 1.775 179.329 177.584 -0.049 0.000 1.177 131 A CA 1.182 53.198 52.037 -0.035 0.000 0.804 131 A CB -0.926 18.129 19.000 0.092 0.000 0.823 131 A HN 1.859 nan 8.150 nan 0.000 0.482 132 G N -0.424 108.307 108.800 -0.115 0.000 2.157 132 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 132 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 132 G C -0.235 174.421 174.900 -0.407 0.000 0.979 132 G CA 0.202 45.053 45.100 -0.415 0.000 0.650 132 G HN 0.505 nan 8.290 nan 0.000 0.529 133 D N 0.472 120.824 120.400 -0.081 0.000 2.741 133 D HA 0.276 4.916 4.640 -0.000 0.000 0.233 133 D C 1.130 177.538 176.300 0.180 0.000 1.160 133 D CA -0.325 53.694 54.000 0.031 0.000 1.003 133 D CB -0.360 40.513 40.800 0.121 0.000 1.064 133 D HN 0.597 nan 8.370 nan 0.000 0.503 134 Y N -0.094 120.211 120.300 0.008 0.000 2.352 134 Y HA -0.145 4.405 4.550 -0.001 0.000 0.292 134 Y C 2.276 178.184 175.900 0.013 0.000 1.136 134 Y CA -0.341 57.761 58.100 0.003 0.000 1.227 134 Y CB 0.353 38.815 38.460 0.003 0.000 0.991 134 Y HN 0.244 nan 8.280 nan 0.000 0.545 135 L N 0.364 121.700 121.223 0.189 0.000 1.973 135 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 135 L C 1.540 178.468 176.870 0.096 0.000 1.073 135 L CA 1.122 56.029 54.840 0.112 0.000 0.746 135 L CB -1.156 40.950 42.059 0.077 0.000 0.891 135 L HN 0.237 nan 8.230 nan 0.000 0.433 136 L N 0.000 121.284 121.223 0.101 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.903 54.840 0.105 0.000 0.813 136 L CB 0.000 42.136 42.059 0.129 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502