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 1dbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIRGIRGAT TVERDTEEEI LQKTKQLLEK IIEENHTKPE DVVQMLLSAT DATA SEQUENCE PDLHAVFPAK AVRELSGWQY VPVTCMQEMD VTGGLKKCIR VMMTVQTDVP DATA SEQUENCE QDQIRHVYLE KAVVLRPDLS LTKNTEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 M N 1.989 121.594 119.600 0.008 0.000 3.012 2 M HA 0.717 5.198 4.480 0.001 0.000 0.272 2 M C -2.348 173.959 176.300 0.011 0.000 1.187 2 M CA -0.589 54.717 55.300 0.010 0.000 0.813 2 M CB 1.527 34.135 32.600 0.013 0.000 1.626 2 M HN 0.480 nan 8.290 nan 0.000 0.507 3 I N 2.824 123.403 120.570 0.014 0.000 2.412 3 I HA 0.629 4.800 4.170 0.001 0.000 0.296 3 I C -0.494 175.638 176.117 0.025 0.000 0.987 3 I CA -0.487 60.823 61.300 0.017 0.000 1.180 3 I CB 1.240 39.248 38.000 0.014 0.000 1.340 3 I HN 0.598 nan 8.210 nan 0.000 0.455 4 R N 3.107 123.626 120.500 0.032 0.000 2.698 4 R HA 0.544 4.885 4.340 0.001 0.000 0.275 4 R C -0.271 176.064 176.300 0.058 0.000 1.001 4 R CA -0.830 55.297 56.100 0.046 0.000 0.896 4 R CB 2.240 32.567 30.300 0.045 0.000 1.218 4 R HN 0.796 nan 8.270 nan 0.000 0.462 5 G N 2.012 110.858 108.800 0.077 0.000 2.415 5 G HA2 0.509 4.470 3.960 0.001 0.000 0.269 5 G HA3 0.509 4.470 3.960 0.001 0.000 0.269 5 G C -0.064 174.932 174.900 0.160 0.000 1.209 5 G CA -0.480 44.677 45.100 0.095 0.000 0.835 5 G HN 0.401 nan 8.290 nan 0.000 0.534 6 I N 2.084 122.736 120.570 0.136 0.000 2.406 6 I HA 0.403 4.574 4.170 0.001 0.000 0.290 6 I C -0.114 176.110 176.117 0.179 0.000 0.999 6 I CA -0.997 60.407 61.300 0.174 0.000 1.124 6 I CB 1.895 39.919 38.000 0.039 0.000 1.289 6 I HN 0.180 nan 8.210 nan 0.000 0.441 7 R N 3.555 124.257 120.500 0.337 0.000 2.540 7 R HA 0.781 5.122 4.340 0.001 0.000 0.287 7 R C -0.141 176.121 176.300 -0.064 0.000 0.980 7 R CA -0.625 55.522 56.100 0.079 0.000 0.966 7 R CB 2.041 32.315 30.300 -0.043 0.000 1.106 7 R HN 0.907 nan 8.270 nan 0.000 0.480 8 G N -0.506 108.211 108.800 -0.137 0.000 2.672 8 G HA2 0.735 4.696 3.960 0.001 0.000 0.292 8 G HA3 0.735 4.696 3.960 0.001 0.000 0.292 8 G C -1.736 173.071 174.900 -0.155 0.000 1.375 8 G CA -0.314 44.624 45.100 -0.269 0.000 0.890 8 G HN 0.650 nan 8.290 nan 0.000 0.476 9 A N -0.413 122.328 122.820 -0.132 0.000 2.594 9 A HA 0.938 5.259 4.320 0.001 0.000 0.295 9 A C -0.569 177.040 177.584 0.042 0.000 1.071 9 A CA -0.097 51.965 52.037 0.041 0.000 0.685 9 A CB 1.914 21.041 19.000 0.211 0.000 1.285 9 A HN 1.495 nan 8.150 nan 0.000 0.405 10 T N -0.510 114.064 114.554 0.033 0.000 2.731 10 T HA 0.842 5.193 4.350 0.001 0.000 0.300 10 T C -0.691 174.019 174.700 0.017 0.000 1.283 10 T CA 0.432 62.546 62.100 0.024 0.000 1.005 10 T CB 1.684 70.549 68.868 -0.005 0.000 1.420 10 T HN 1.912 nan 8.240 nan 0.000 0.503 11 T N -0.956 113.603 114.554 0.008 0.000 2.883 11 T HA 0.805 5.156 4.350 0.001 0.000 0.296 11 T C -0.386 174.309 174.700 -0.009 0.000 1.117 11 T CA -0.470 61.630 62.100 -0.001 0.000 1.006 11 T CB 1.073 69.942 68.868 0.002 0.000 1.191 11 T HN 1.076 nan 8.240 nan 0.000 0.508 12 V N -0.875 119.030 119.914 -0.014 0.000 3.046 12 V HA 0.679 4.800 4.120 0.001 0.000 0.316 12 V C 0.503 176.588 176.094 -0.014 0.000 1.104 12 V CA -0.921 61.370 62.300 -0.016 0.000 1.006 12 V CB 1.912 33.722 31.823 -0.021 0.000 1.058 12 V HN 0.910 nan 8.190 nan 0.000 0.440 13 E N 0.698 120.891 120.200 -0.012 0.000 2.250 13 E HA 0.213 4.564 4.350 0.001 0.000 0.192 13 E C 0.362 176.956 176.600 -0.011 0.000 0.986 13 E CA 0.568 56.962 56.400 -0.010 0.000 0.849 13 E CB 0.376 30.072 29.700 -0.008 0.000 0.797 13 E HN 0.589 nan 8.360 nan 0.000 0.482 14 R N 0.555 121.048 120.500 -0.012 0.000 2.698 14 R HA 0.147 4.488 4.340 0.001 0.000 0.275 14 R C -1.169 175.121 176.300 -0.015 0.000 1.001 14 R CA -0.631 55.462 56.100 -0.011 0.000 0.896 14 R CB 1.458 31.753 30.300 -0.008 0.000 1.218 14 R HN -0.141 nan 8.270 nan 0.000 0.462 15 D N 1.298 121.691 120.400 -0.013 0.000 2.551 15 D HA 0.085 4.726 4.640 0.001 0.000 0.223 15 D C -0.961 175.333 176.300 -0.010 0.000 1.144 15 D CA 0.698 54.689 54.000 -0.016 0.000 1.025 15 D CB 0.343 41.141 40.800 -0.003 0.000 1.085 15 D HN 0.232 nan 8.370 nan 0.000 0.506 16 T N 1.138 115.683 114.554 -0.015 0.000 2.893 16 T HA 0.137 4.488 4.350 0.001 0.000 0.291 16 T C 0.882 175.572 174.700 -0.017 0.000 1.028 16 T CA -0.660 61.432 62.100 -0.013 0.000 0.995 16 T CB 1.808 70.671 68.868 -0.010 0.000 1.051 16 T HN 0.360 nan 8.240 nan 0.000 0.470 17 E N 1.604 121.796 120.200 -0.014 0.000 2.051 17 E HA -0.204 4.146 4.350 0.001 0.000 0.192 17 E C 1.644 178.237 176.600 -0.011 0.000 0.991 17 E CA 2.080 58.472 56.400 -0.013 0.000 0.799 17 E CB 0.098 29.794 29.700 -0.007 0.000 0.748 17 E HN 0.742 nan 8.360 nan 0.000 0.449 18 E N 0.962 121.156 120.200 -0.010 0.000 2.110 18 E HA -0.222 4.129 4.350 0.001 0.000 0.193 18 E C 1.799 178.391 176.600 -0.014 0.000 0.988 18 E CA 1.833 58.226 56.400 -0.011 0.000 0.804 18 E CB -0.321 29.373 29.700 -0.009 0.000 0.745 18 E HN 0.388 nan 8.360 nan 0.000 0.458 19 E N 0.223 120.414 120.200 -0.015 0.000 2.072 19 E HA -0.076 4.275 4.350 0.001 0.000 0.190 19 E C 2.244 178.832 176.600 -0.021 0.000 0.982 19 E CA 1.246 57.636 56.400 -0.017 0.000 0.803 19 E CB -0.167 29.523 29.700 -0.016 0.000 0.755 19 E HN 0.388 nan 8.360 nan 0.000 0.453 20 I N 1.132 121.688 120.570 -0.022 0.000 2.252 20 I HA -0.276 3.895 4.170 0.001 0.000 0.245 20 I C 2.342 178.446 176.117 -0.021 0.000 1.102 20 I CA 0.987 62.273 61.300 -0.024 0.000 1.385 20 I CB -0.187 37.796 38.000 -0.030 0.000 1.064 20 I HN 0.097 nan 8.210 nan 0.000 0.414 21 L N 0.063 121.276 121.223 -0.017 0.000 2.093 21 L HA -0.228 4.113 4.340 0.001 0.000 0.208 21 L C 2.685 179.538 176.870 -0.029 0.000 1.085 21 L CA 1.350 56.179 54.840 -0.019 0.000 0.755 21 L CB -0.671 41.381 42.059 -0.012 0.000 0.904 21 L HN 0.383 nan 8.230 nan 0.000 0.435 22 Q N 0.367 120.151 119.800 -0.027 0.000 2.050 22 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 22 Q C 2.101 178.079 176.000 -0.037 0.000 0.980 22 Q CA 1.360 57.144 55.803 -0.031 0.000 0.840 22 Q CB 0.212 28.935 28.738 -0.025 0.000 0.898 22 Q HN 0.247 nan 8.270 nan 0.000 0.424 23 K N -0.123 120.258 120.400 -0.032 0.000 2.155 23 K HA -0.026 4.295 4.320 0.001 0.000 0.203 23 K C 2.054 178.628 176.600 -0.044 0.000 1.052 23 K CA 1.392 57.659 56.287 -0.034 0.000 0.948 23 K CB -0.585 31.899 32.500 -0.026 0.000 0.728 23 K HN 0.250 nan 8.250 nan 0.000 0.448 24 T N 1.431 115.959 114.554 -0.043 0.000 2.812 24 T HA -0.099 4.251 4.350 0.001 0.000 0.264 24 T C 1.896 176.547 174.700 -0.081 0.000 1.042 24 T CA 1.293 63.362 62.100 -0.053 0.000 1.140 24 T CB 0.007 68.853 68.868 -0.038 0.000 0.870 24 T HN 0.281 nan 8.240 nan 0.000 0.445 25 K N 0.948 121.298 120.400 -0.082 0.000 2.063 25 K HA -0.169 4.152 4.320 0.001 0.000 0.208 25 K C 2.351 178.879 176.600 -0.120 0.000 1.048 25 K CA 1.406 57.625 56.287 -0.114 0.000 0.928 25 K CB -0.071 32.373 32.500 -0.093 0.000 0.713 25 K HN 0.385 nan 8.250 nan 0.000 0.442 26 Q N 0.255 120.003 119.800 -0.087 0.000 2.119 26 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 26 Q C 2.145 178.091 176.000 -0.090 0.000 0.972 26 Q CA 1.172 56.927 55.803 -0.079 0.000 0.847 26 Q CB -0.082 28.623 28.738 -0.055 0.000 0.903 26 Q HN 0.265 nan 8.270 nan 0.000 0.433 27 L N 0.501 121.670 121.223 -0.089 0.000 2.027 27 L HA -0.153 4.188 4.340 0.001 0.000 0.206 27 L C 2.026 178.818 176.870 -0.130 0.000 1.074 27 L CA 1.344 56.126 54.840 -0.097 0.000 0.745 27 L CB -0.593 41.416 42.059 -0.083 0.000 0.898 27 L HN 0.199 nan 8.230 nan 0.000 0.433 28 L N -0.073 121.051 121.223 -0.165 0.000 2.042 28 L HA -0.213 4.128 4.340 0.001 0.000 0.210 28 L C 2.402 179.120 176.870 -0.253 0.000 1.076 28 L CA 1.855 56.547 54.840 -0.246 0.000 0.749 28 L CB -0.868 40.974 42.059 -0.362 0.000 0.893 28 L HN 0.434 nan 8.230 nan 0.000 0.432 29 E N -0.760 119.313 120.200 -0.212 0.000 2.085 29 E HA -0.294 4.057 4.350 0.001 0.000 0.194 29 E C 2.133 178.659 176.600 -0.123 0.000 0.994 29 E CA 1.414 57.714 56.400 -0.167 0.000 0.801 29 E CB -0.107 29.518 29.700 -0.126 0.000 0.743 29 E HN 0.268 nan 8.360 nan 0.000 0.453 30 K N 1.277 121.610 120.400 -0.112 0.000 2.057 30 K HA -0.105 4.216 4.320 0.001 0.000 0.207 30 K C 1.837 178.369 176.600 -0.113 0.000 1.049 30 K CA 1.040 57.269 56.287 -0.096 0.000 0.931 30 K CB -0.274 32.176 32.500 -0.084 0.000 0.714 30 K HN 0.074 nan 8.250 nan 0.000 0.440 31 I N 0.366 120.861 120.570 -0.124 0.000 2.151 31 I HA -0.310 3.861 4.170 0.001 0.000 0.243 31 I C 2.099 178.151 176.117 -0.108 0.000 1.080 31 I CA 1.444 62.672 61.300 -0.120 0.000 1.339 31 I CB -0.295 37.641 38.000 -0.106 0.000 1.039 31 I HN 0.150 nan 8.210 nan 0.000 0.409 32 I N 0.473 120.986 120.570 -0.094 0.000 2.315 32 I HA -0.258 3.913 4.170 0.001 0.000 0.248 32 I C 2.394 178.463 176.117 -0.079 0.000 1.117 32 I CA 1.378 62.657 61.300 -0.034 0.000 1.404 32 I CB -0.360 37.633 38.000 -0.012 0.000 1.071 32 I HN 0.232 nan 8.210 nan 0.000 0.419 33 E N 0.435 120.578 120.200 -0.096 0.000 2.077 33 E HA -0.208 4.143 4.350 0.001 0.000 0.193 33 E C 2.057 178.517 176.600 -0.234 0.000 0.989 33 E CA 1.012 57.356 56.400 -0.093 0.000 0.800 33 E CB 0.058 29.723 29.700 -0.059 0.000 0.746 33 E HN 0.375 nan 8.360 nan 0.000 0.452 34 E N 0.071 120.121 120.200 -0.250 0.000 2.250 34 E HA 0.022 4.373 4.350 0.001 0.000 0.192 34 E C 1.274 177.570 176.600 -0.508 0.000 0.986 34 E CA 0.454 56.670 56.400 -0.307 0.000 0.849 34 E CB 0.127 29.721 29.700 -0.176 0.000 0.797 34 E HN 0.240 nan 8.360 nan 0.000 0.482 35 N N 0.074 118.512 118.700 -0.436 0.000 2.220 35 N HA -0.006 4.735 4.740 0.001 0.000 0.195 35 N C -0.479 174.882 175.510 -0.248 0.000 1.123 35 N CA 0.127 52.992 53.050 -0.309 0.000 0.874 35 N CB 0.436 38.845 38.487 -0.131 0.000 0.995 35 N HN 0.254 nan 8.380 nan 0.000 0.498 36 H N -0.892 118.196 119.070 0.030 0.000 2.899 36 H HA -0.121 4.436 4.556 0.002 0.000 0.282 36 H C -0.511 174.858 175.328 0.069 0.000 1.198 36 H CA 0.738 56.813 56.048 0.044 0.000 1.140 36 H CB -2.344 27.432 29.762 0.024 0.000 1.317 36 H HN 0.011 nan 8.280 nan 0.000 0.375 37 T N 1.873 116.514 114.554 0.146 0.000 2.853 37 T HA 0.184 4.535 4.350 0.001 0.000 0.298 37 T C 0.767 175.585 174.700 0.197 0.000 0.978 37 T CA -0.193 62.009 62.100 0.169 0.000 1.152 37 T CB 0.864 69.870 68.868 0.230 0.000 0.914 37 T HN 0.226 nan 8.240 nan 0.000 0.539 38 K N 5.041 125.479 120.400 0.063 0.000 2.172 38 K HA 0.226 4.547 4.320 0.001 0.000 0.276 38 K C -1.476 174.941 176.600 -0.305 0.000 1.013 38 K CA -2.250 54.015 56.287 -0.037 0.000 0.913 38 K CB 1.201 33.677 32.500 -0.041 0.000 1.055 38 K HN 0.260 nan 8.250 nan 0.000 0.461 39 P HA -0.249 nan 4.420 nan 0.000 0.218 39 P C 0.753 177.695 177.300 -0.596 0.000 1.148 39 P CA 1.451 63.784 63.100 -1.279 0.000 0.822 39 P CB 0.236 30.989 31.700 -1.579 0.000 0.784 40 E N -0.130 119.867 120.200 -0.339 0.000 2.418 40 E HA -0.141 4.210 4.350 0.001 0.000 0.197 40 E C 0.640 177.146 176.600 -0.157 0.000 1.026 40 E CA 0.867 57.146 56.400 -0.201 0.000 0.862 40 E CB -0.821 28.798 29.700 -0.136 0.000 0.799 40 E HN 0.228 nan 8.360 nan 0.000 0.518 41 D N 1.002 121.306 120.400 -0.161 0.000 2.339 41 D HA 0.079 4.720 4.640 0.001 0.000 0.217 41 D C -0.036 176.212 176.300 -0.088 0.000 1.050 41 D CA 0.057 53.998 54.000 -0.097 0.000 0.856 41 D CB 0.694 41.457 40.800 -0.063 0.000 0.922 41 D HN -0.016 nan 8.370 nan 0.000 0.518 42 V N 1.680 121.507 119.914 -0.145 0.000 2.427 42 V HA 0.011 4.131 4.120 0.001 0.000 0.268 42 V C 1.795 177.859 176.094 -0.049 0.000 1.046 42 V CA -0.231 62.020 62.300 -0.083 0.000 0.970 42 V CB 1.652 33.403 31.823 -0.120 0.000 1.001 42 V HN -0.117 nan 8.190 nan 0.000 0.476 43 V N 4.244 124.149 119.914 -0.014 0.000 2.261 43 V HA -0.106 4.014 4.120 0.001 0.000 0.246 43 V C 0.775 176.874 176.094 0.007 0.000 1.047 43 V CA 2.094 64.391 62.300 -0.005 0.000 1.015 43 V CB -0.639 31.187 31.823 0.005 0.000 0.642 43 V HN 1.120 nan 8.190 nan 0.000 0.446 44 Q N -1.893 117.923 119.800 0.026 0.000 2.829 44 Q HA 0.541 4.882 4.340 0.001 0.000 0.296 44 Q C -1.146 174.891 176.000 0.062 0.000 0.893 44 Q CA -0.683 55.144 55.803 0.040 0.000 0.772 44 Q CB 1.929 30.685 28.738 0.030 0.000 1.489 44 Q HN 0.216 nan 8.270 nan 0.000 0.420 45 M N 1.481 121.122 119.600 0.069 0.000 2.501 45 M HA 0.633 5.114 4.480 0.001 0.000 0.293 45 M C -2.184 174.150 176.300 0.056 0.000 1.192 45 M CA -0.818 54.528 55.300 0.076 0.000 0.886 45 M CB 2.314 34.981 32.600 0.111 0.000 1.710 45 M HN 0.735 nan 8.290 nan 0.000 0.457 46 L N 4.606 125.858 121.223 0.050 0.000 2.386 46 L HA 0.654 4.995 4.340 0.001 0.000 0.271 46 L C -1.524 175.371 176.870 0.042 0.000 0.993 46 L CA -0.773 54.093 54.840 0.042 0.000 0.819 46 L CB 2.191 44.271 42.059 0.036 0.000 1.294 46 L HN 0.656 nan 8.230 nan 0.000 0.414 47 L N 2.253 123.503 121.223 0.046 0.000 2.362 47 L HA 0.571 4.911 4.340 0.001 0.000 0.275 47 L C -0.130 176.767 176.870 0.046 0.000 0.998 47 L CA -0.287 54.578 54.840 0.042 0.000 0.820 47 L CB 2.309 44.397 42.059 0.048 0.000 1.270 47 L HN 0.688 nan 8.230 nan 0.000 0.415 48 S N 2.110 117.829 115.700 0.032 0.000 2.568 48 S HA 0.943 5.414 4.470 0.001 0.000 0.302 48 S C -0.670 173.936 174.600 0.010 0.000 1.082 48 S CA -0.604 57.612 58.200 0.027 0.000 1.009 48 S CB 2.273 65.486 63.200 0.022 0.000 1.069 48 S HN 0.732 nan 8.310 nan 0.000 0.500 49 A N 1.910 124.727 122.820 -0.004 0.000 2.414 49 A HA 0.769 5.089 4.320 0.001 0.000 0.306 49 A C 0.274 177.827 177.584 -0.053 0.000 1.054 49 A CA -0.772 51.243 52.037 -0.037 0.000 0.724 49 A CB 0.919 19.879 19.000 -0.067 0.000 1.267 49 A HN 1.252 nan 8.150 nan 0.000 0.418 50 T N 0.656 115.173 114.554 -0.061 0.000 2.855 50 T HA 0.334 4.685 4.350 0.001 0.000 0.314 50 T C -1.738 172.891 174.700 -0.118 0.000 1.077 50 T CA -0.780 61.281 62.100 -0.065 0.000 1.095 50 T CB 0.334 69.170 68.868 -0.052 0.000 0.987 50 T HN 0.424 nan 8.240 nan 0.000 0.546 51 P HA 0.044 nan 4.420 nan 0.000 0.242 51 P C 0.318 177.476 177.300 -0.236 0.000 1.197 51 P CA 0.438 63.458 63.100 -0.134 0.000 0.765 51 P CB -0.180 31.508 31.700 -0.019 0.000 0.936 52 D N -0.966 119.313 120.400 -0.201 0.000 2.340 52 D HA 0.012 4.653 4.640 0.001 0.000 0.220 52 D C 0.438 176.545 176.300 -0.321 0.000 1.039 52 D CA 0.118 54.014 54.000 -0.173 0.000 0.866 52 D CB -0.451 40.311 40.800 -0.064 0.000 0.913 52 D HN 0.207 nan 8.370 nan 0.000 0.523 53 L N 0.690 121.620 121.223 -0.490 0.000 2.333 53 L HA 0.387 4.728 4.340 0.001 0.000 0.280 53 L C 0.296 176.821 176.870 -0.576 0.000 1.004 53 L CA -0.672 53.932 54.840 -0.393 0.000 0.820 53 L CB 1.643 43.576 42.059 -0.210 0.000 1.247 53 L HN 0.059 nan 8.230 nan 0.000 0.416 54 H N 1.699 120.715 119.070 -0.090 0.000 3.680 54 H HA 0.196 4.753 4.556 0.001 0.000 0.260 54 H C 1.429 176.664 175.328 -0.155 0.000 1.183 54 H CA 0.476 56.447 56.048 -0.128 0.000 1.159 54 H CB 1.058 30.765 29.762 -0.093 0.000 1.567 54 H HN 0.731 nan 8.280 nan 0.000 0.648 55 A N 1.162 123.963 122.820 -0.031 0.000 1.968 55 A HA 0.185 4.506 4.320 0.001 0.000 0.217 55 A C 1.098 178.631 177.584 -0.086 0.000 1.169 55 A CA 1.190 53.203 52.037 -0.039 0.000 0.638 55 A CB 0.272 19.257 19.000 -0.026 0.000 0.812 55 A HN 0.097 nan 8.150 nan 0.000 0.446 56 V N -1.909 117.923 119.914 -0.136 0.000 3.204 56 V HA 0.505 4.626 4.120 0.001 0.000 0.298 56 V C -1.824 174.141 176.094 -0.215 0.000 1.328 56 V CA -1.311 60.909 62.300 -0.133 0.000 1.035 56 V CB 1.775 33.583 31.823 -0.025 0.000 1.095 56 V HN 0.242 nan 8.190 nan 0.000 0.442 57 F N 5.376 125.330 119.950 0.008 0.000 2.506 57 F HA 0.361 4.889 4.527 0.001 0.000 0.371 57 F C -1.291 174.507 175.800 -0.004 0.000 1.078 57 F CA -1.404 56.599 58.000 0.003 0.000 1.195 57 F CB 0.772 39.776 39.000 0.007 0.000 1.099 57 F HN 0.395 nan 8.300 nan 0.000 0.548 58 P HA -0.192 nan 4.420 nan 0.000 0.220 58 P C 1.393 178.739 177.300 0.077 0.000 1.148 58 P CA 1.411 64.553 63.100 0.070 0.000 0.803 58 P CB 0.078 31.801 31.700 0.038 0.000 0.782 59 A N 0.321 123.211 122.820 0.116 0.000 2.076 59 A HA -0.252 4.069 4.320 0.001 0.000 0.220 59 A C 2.263 179.882 177.584 0.059 0.000 1.160 59 A CA 1.778 53.860 52.037 0.075 0.000 0.653 59 A CB -1.213 17.822 19.000 0.058 0.000 0.801 59 A HN 0.174 nan 8.150 nan 0.000 0.455 60 K N -0.154 120.296 120.400 0.082 0.000 2.113 60 K HA -0.155 4.166 4.320 0.001 0.000 0.208 60 K C 1.993 178.607 176.600 0.024 0.000 1.047 60 K CA 1.391 57.712 56.287 0.056 0.000 0.928 60 K CB -0.333 32.214 32.500 0.078 0.000 0.716 60 K HN 0.399 nan 8.250 nan 0.000 0.446 61 A N 0.335 123.162 122.820 0.013 0.000 1.968 61 A HA -0.046 4.275 4.320 0.001 0.000 0.217 61 A C 2.134 179.693 177.584 -0.041 0.000 1.169 61 A CA 1.255 53.279 52.037 -0.021 0.000 0.638 61 A CB -0.289 18.689 19.000 -0.037 0.000 0.812 61 A HN 0.169 nan 8.150 nan 0.000 0.446 62 V N 0.203 120.105 119.914 -0.020 0.000 2.307 62 V HA -0.241 3.880 4.120 0.001 0.000 0.245 62 V C 2.535 178.662 176.094 0.055 0.000 1.045 62 V CA 2.087 64.388 62.300 0.001 0.000 1.024 62 V CB -0.831 31.029 31.823 0.062 0.000 0.651 62 V HN 0.531 nan 8.190 nan 0.000 0.449 63 R N 0.135 120.658 120.500 0.038 0.000 2.152 63 R HA -0.119 4.221 4.340 0.001 0.000 0.232 63 R C 1.943 178.250 176.300 0.011 0.000 1.117 63 R CA 1.307 57.422 56.100 0.024 0.000 0.981 63 R CB -0.197 30.104 30.300 0.002 0.000 0.870 63 R HN 0.618 nan 8.270 nan 0.000 0.451 64 E N 0.489 120.692 120.200 0.005 0.000 2.474 64 E HA 0.004 4.355 4.350 0.001 0.000 0.194 64 E C -0.209 176.390 176.600 -0.001 0.000 1.041 64 E CA -0.260 56.139 56.400 -0.003 0.000 0.874 64 E CB 0.300 29.995 29.700 -0.009 0.000 0.914 64 E HN 0.015 nan 8.360 nan 0.000 0.498 65 L N 1.706 122.929 121.223 -0.001 0.000 2.410 65 L HA 0.062 4.403 4.340 0.001 0.000 0.273 65 L C 0.182 177.104 176.870 0.087 0.000 1.144 65 L CA 0.226 55.048 54.840 -0.030 0.000 0.863 65 L CB 1.165 43.098 42.059 -0.210 0.000 1.140 65 L HN -0.206 nan 8.230 nan 0.000 0.463 66 S N 4.121 119.865 115.700 0.073 0.000 2.575 66 S HA 0.350 4.820 4.470 0.001 0.000 0.295 66 S C 1.300 176.053 174.600 0.254 0.000 1.267 66 S CA 0.659 58.929 58.200 0.118 0.000 1.074 66 S CB -0.406 62.841 63.200 0.079 0.000 0.829 66 S HN 1.450 nan 8.310 nan 0.000 0.497 67 G N 4.582 113.502 108.800 0.200 0.000 2.205 67 G HA2 -0.262 3.699 3.960 0.001 0.000 0.261 67 G HA3 -0.262 3.699 3.960 0.001 0.000 0.261 67 G C 0.289 175.275 174.900 0.144 0.000 0.980 67 G CA 0.483 45.694 45.100 0.185 0.000 0.632 67 G HN 0.732 nan 8.290 nan 0.000 0.533 68 W N 1.668 122.960 121.300 -0.012 0.000 3.239 68 W HA 0.320 4.981 4.660 0.001 0.000 0.348 68 W C 2.327 178.810 176.519 -0.060 0.000 1.183 68 W CA 0.580 57.919 57.345 -0.011 0.000 1.819 68 W CB 0.256 29.710 29.460 -0.011 0.000 1.091 68 W HN 0.510 nan 8.180 nan 0.000 0.629 69 Q N -0.609 119.175 119.800 -0.026 0.000 2.437 69 Q HA -0.153 4.188 4.340 0.001 0.000 0.210 69 Q C 0.436 176.216 176.000 -0.367 0.000 0.972 69 Q CA 1.299 56.964 55.803 -0.230 0.000 0.903 69 Q CB -0.783 27.710 28.738 -0.409 0.000 0.967 69 Q HN 0.411 nan 8.270 nan 0.000 0.486 70 Y N 0.291 120.595 120.300 0.006 0.000 2.485 70 Y HA 0.275 4.825 4.550 0.001 0.000 0.260 70 Y C 0.562 176.445 175.900 -0.029 0.000 1.173 70 Y CA -0.643 57.445 58.100 -0.020 0.000 1.252 70 Y CB 0.906 39.339 38.460 -0.045 0.000 1.123 70 Y HN -0.178 nan 8.280 nan 0.000 0.524 71 V N 5.213 125.176 119.914 0.081 0.000 2.439 71 V HA 0.120 4.241 4.120 0.001 0.000 0.271 71 V C -1.975 174.165 176.094 0.076 0.000 1.040 71 V CA -1.878 60.459 62.300 0.061 0.000 1.002 71 V CB 0.356 32.242 31.823 0.104 0.000 1.000 71 V HN 0.051 nan 8.190 nan 0.000 0.477 72 P HA 0.302 nan 4.420 nan 0.000 0.276 72 P C -0.742 176.588 177.300 0.049 0.000 1.235 72 P CA 0.164 63.291 63.100 0.044 0.000 0.772 72 P CB 1.651 33.369 31.700 0.031 0.000 0.871 73 V N 2.616 122.553 119.914 0.038 0.000 3.012 73 V HA 0.732 4.853 4.120 0.001 0.000 0.307 73 V C -0.982 175.118 176.094 0.010 0.000 1.166 73 V CA -0.166 62.158 62.300 0.040 0.000 0.974 73 V CB 2.471 34.330 31.823 0.061 0.000 1.040 73 V HN 0.759 nan 8.190 nan 0.000 0.428 74 T N 4.207 118.769 114.554 0.014 0.000 2.821 74 T HA 0.632 4.983 4.350 0.001 0.000 0.306 74 T C -1.004 173.715 174.700 0.031 0.000 1.313 74 T CA -0.137 61.961 62.100 -0.004 0.000 1.012 74 T CB 1.264 70.122 68.868 -0.017 0.000 1.298 74 T HN 0.977 nan 8.240 nan 0.000 0.502 75 C N 2.895 122.225 119.300 0.049 0.000 2.531 75 C HA 0.969 5.430 4.460 0.001 0.000 0.369 75 C C -0.244 174.803 174.990 0.095 0.000 1.258 75 C CA -0.792 58.289 59.018 0.105 0.000 1.876 75 C CB 0.931 28.806 27.740 0.224 0.000 2.256 75 C HN 1.002 nan 8.230 nan 0.000 0.510 76 M N -0.065 119.589 119.600 0.090 0.000 2.682 76 M HA 0.515 4.996 4.480 0.001 0.000 0.272 76 M C -1.618 174.715 176.300 0.055 0.000 1.232 76 M CA -0.497 54.845 55.300 0.070 0.000 0.849 76 M CB 1.669 34.297 32.600 0.048 0.000 1.695 76 M HN 0.497 nan 8.290 nan 0.000 0.481 77 Q N 2.149 121.975 119.800 0.044 0.000 2.267 77 Q HA 0.331 4.672 4.340 0.001 0.000 0.255 77 Q C -0.848 175.161 176.000 0.016 0.000 0.923 77 Q CA 0.218 56.035 55.803 0.023 0.000 0.925 77 Q CB 1.316 30.070 28.738 0.026 0.000 1.195 77 Q HN 0.639 nan 8.270 nan 0.000 0.417 78 E N 3.046 123.248 120.200 0.004 0.000 2.390 78 E HA 0.140 4.491 4.350 0.001 0.000 0.261 78 E C -0.629 175.972 176.600 0.002 0.000 1.076 78 E CA -0.048 56.354 56.400 0.004 0.000 0.905 78 E CB 0.564 30.264 29.700 -0.001 0.000 0.984 78 E HN 0.686 nan 8.360 nan 0.000 0.427 79 M N 2.212 121.814 119.600 0.004 0.000 2.252 79 M HA 0.008 4.488 4.480 0.001 0.000 0.321 79 M C -0.012 176.288 176.300 -0.001 0.000 1.070 79 M CA 0.528 55.830 55.300 0.004 0.000 1.143 79 M CB 0.303 32.905 32.600 0.003 0.000 1.498 79 M HN 0.450 nan 8.290 nan 0.000 0.445 80 D N 2.298 122.698 120.400 0.001 0.000 2.428 80 D HA 0.339 4.980 4.640 0.001 0.000 0.221 80 D C -1.394 174.905 176.300 -0.001 0.000 1.123 80 D CA -0.145 53.854 54.000 -0.001 0.000 0.869 80 D CB 0.562 41.364 40.800 0.002 0.000 1.032 80 D HN 0.173 nan 8.370 nan 0.000 0.506 81 V N 3.333 123.245 119.914 -0.004 0.000 2.472 81 V HA 0.261 4.381 4.120 0.001 0.000 0.290 81 V C 0.717 176.808 176.094 -0.005 0.000 1.037 81 V CA -0.751 61.547 62.300 -0.004 0.000 0.908 81 V CB 1.834 33.653 31.823 -0.006 0.000 0.985 81 V HN 0.484 nan 8.190 nan 0.000 0.454 82 T N 4.151 118.702 114.554 -0.004 0.000 2.792 82 T HA 0.342 4.693 4.350 0.001 0.000 0.286 82 T C 1.221 175.917 174.700 -0.007 0.000 0.970 82 T CA 1.120 63.217 62.100 -0.005 0.000 1.187 82 T CB 0.151 69.017 68.868 -0.004 0.000 0.915 82 T HN 1.427 nan 8.240 nan 0.000 0.529 83 G N 2.959 111.754 108.800 -0.007 0.000 2.179 83 G HA2 -0.178 3.783 3.960 0.001 0.000 0.260 83 G HA3 -0.178 3.783 3.960 0.001 0.000 0.260 83 G C 0.512 175.405 174.900 -0.011 0.000 0.977 83 G CA -0.189 44.905 45.100 -0.009 0.000 0.641 83 G HN 1.129 nan 8.290 nan 0.000 0.533 84 G N -0.515 108.279 108.800 -0.010 0.000 2.569 84 G HA2 0.561 4.521 3.960 0.001 0.000 0.249 84 G HA3 0.561 4.521 3.960 0.001 0.000 0.249 84 G C 0.281 175.174 174.900 -0.012 0.000 1.216 84 G CA -0.039 45.054 45.100 -0.012 0.000 0.845 84 G HN 1.057 nan 8.290 nan 0.000 0.568 85 L N 1.034 122.249 121.223 -0.012 0.000 2.513 85 L HA 0.180 4.521 4.340 0.001 0.000 0.272 85 L C 0.719 177.582 176.870 -0.011 0.000 1.187 85 L CA 0.025 54.859 54.840 -0.011 0.000 0.895 85 L CB 0.195 42.249 42.059 -0.007 0.000 1.147 85 L HN 0.321 nan 8.230 nan 0.000 0.483 86 K N 4.984 125.376 120.400 -0.012 0.000 2.126 86 K HA 0.143 4.464 4.320 0.001 0.000 0.257 86 K C 0.090 176.678 176.600 -0.020 0.000 1.007 86 K CA -0.506 55.771 56.287 -0.017 0.000 0.928 86 K CB 0.415 32.906 32.500 -0.015 0.000 1.013 86 K HN 0.526 nan 8.250 nan 0.000 0.473 87 K N -0.540 119.841 120.400 -0.032 0.000 3.278 87 K HA -0.222 4.099 4.320 0.001 0.000 0.270 87 K C -0.347 176.236 176.600 -0.028 0.000 0.955 87 K CA 0.291 56.556 56.287 -0.038 0.000 0.723 87 K CB -1.446 31.036 32.500 -0.029 0.000 1.382 87 K HN 0.605 nan 8.250 nan 0.000 0.461 88 C N 0.904 120.188 119.300 -0.027 0.000 2.417 88 C HA 0.696 5.157 4.460 0.001 0.000 0.324 88 C C -0.089 174.893 174.990 -0.013 0.000 1.240 88 C CA -0.874 58.138 59.018 -0.010 0.000 1.632 88 C CB 0.462 28.203 27.740 0.002 0.000 2.241 88 C HN 0.408 nan 8.230 nan 0.000 0.499 89 I N 5.771 126.338 120.570 -0.005 0.000 2.378 89 I HA 0.535 4.706 4.170 0.001 0.000 0.291 89 I C 0.130 176.252 176.117 0.008 0.000 0.992 89 I CA -0.233 61.064 61.300 -0.005 0.000 1.154 89 I CB 1.096 39.089 38.000 -0.012 0.000 1.315 89 I HN 0.606 nan 8.210 nan 0.000 0.448 90 R N 4.776 125.283 120.500 0.012 0.000 2.778 90 R HA 0.804 5.145 4.340 0.001 0.000 0.277 90 R C -1.061 175.245 176.300 0.012 0.000 0.977 90 R CA -0.916 55.196 56.100 0.019 0.000 0.950 90 R CB 2.714 33.035 30.300 0.034 0.000 1.165 90 R HN 0.496 nan 8.270 nan 0.000 0.474 91 V N -0.018 119.898 119.914 0.002 0.000 2.823 91 V HA 0.722 4.843 4.120 0.001 0.000 0.312 91 V C -1.018 175.086 176.094 0.017 0.000 1.072 91 V CA -0.965 61.339 62.300 0.007 0.000 0.937 91 V CB 1.961 33.780 31.823 -0.008 0.000 1.013 91 V HN 0.771 nan 8.190 nan 0.000 0.430 92 M N 6.198 125.816 119.600 0.030 0.000 2.022 92 M HA 0.593 5.074 4.480 0.001 0.000 0.298 92 M C -1.016 175.316 176.300 0.053 0.000 0.909 92 M CA -0.397 54.928 55.300 0.040 0.000 0.914 92 M CB 1.351 33.972 32.600 0.037 0.000 1.486 92 M HN 0.933 nan 8.290 nan 0.000 0.415 93 M N 3.801 123.440 119.600 0.065 0.000 2.129 93 M HA 0.445 4.925 4.480 0.001 0.000 0.348 93 M C -1.035 175.311 176.300 0.076 0.000 1.116 93 M CA -0.070 55.281 55.300 0.084 0.000 1.022 93 M CB 1.163 33.827 32.600 0.106 0.000 1.599 93 M HN 0.686 nan 8.290 nan 0.000 0.449 94 T N 5.060 119.654 114.554 0.066 0.000 2.744 94 T HA 0.551 4.902 4.350 0.001 0.000 0.291 94 T C -0.427 174.298 174.700 0.041 0.000 0.957 94 T CA -0.620 61.510 62.100 0.050 0.000 1.002 94 T CB 0.766 69.657 68.868 0.039 0.000 0.919 94 T HN 0.599 nan 8.240 nan 0.000 0.468 95 V N 1.683 121.619 119.914 0.036 0.000 3.040 95 V HA 0.642 4.763 4.120 0.001 0.000 0.312 95 V C -0.762 175.341 176.094 0.014 0.000 1.115 95 V CA -1.303 61.011 62.300 0.023 0.000 0.998 95 V CB 2.119 33.962 31.823 0.034 0.000 1.042 95 V HN 0.795 nan 8.190 nan 0.000 0.433 96 Q N 1.326 121.128 119.800 0.002 0.000 2.274 96 Q HA 0.644 4.985 4.340 0.001 0.000 0.256 96 Q C -0.593 175.411 176.000 0.006 0.000 0.927 96 Q CA 0.055 55.858 55.803 0.001 0.000 0.939 96 Q CB 1.308 30.041 28.738 -0.009 0.000 1.201 96 Q HN 1.140 nan 8.270 nan 0.000 0.426 97 T N 1.515 116.076 114.554 0.011 0.000 2.830 97 T HA 0.154 4.505 4.350 0.001 0.000 0.322 97 T C -0.959 173.750 174.700 0.014 0.000 1.501 97 T CA -0.506 61.603 62.100 0.015 0.000 1.036 97 T CB 0.976 69.857 68.868 0.021 0.000 1.379 97 T HN 0.748 nan 8.240 nan 0.000 0.493 98 D N 1.257 121.666 120.400 0.015 0.000 2.369 98 D HA 0.154 4.795 4.640 0.001 0.000 0.211 98 D C 0.800 177.110 176.300 0.016 0.000 1.077 98 D CA 0.016 54.025 54.000 0.013 0.000 0.842 98 D CB -0.214 40.593 40.800 0.010 0.000 0.947 98 D HN 0.330 nan 8.370 nan 0.000 0.509 99 V N 2.450 122.376 119.914 0.020 0.000 2.599 99 V HA 0.116 4.237 4.120 0.001 0.000 0.300 99 V C -1.888 174.216 176.094 0.016 0.000 1.034 99 V CA -0.898 61.414 62.300 0.020 0.000 1.115 99 V CB 0.402 32.237 31.823 0.021 0.000 0.934 99 V HN 0.033 nan 8.190 nan 0.000 0.485 100 P HA 0.082 nan 4.420 nan 0.000 0.272 100 P C 0.701 178.015 177.300 0.024 0.000 1.223 100 P CA -0.192 62.920 63.100 0.020 0.000 0.784 100 P CB 0.516 32.228 31.700 0.020 0.000 0.923 101 Q N 1.878 121.699 119.800 0.035 0.000 2.112 101 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 101 Q C 0.965 177.005 176.000 0.066 0.000 0.987 101 Q CA 2.269 58.105 55.803 0.055 0.000 0.858 101 Q CB -0.321 28.451 28.738 0.057 0.000 0.905 101 Q HN 0.540 nan 8.270 nan 0.000 0.420 102 D N -1.129 119.303 120.400 0.053 0.000 2.352 102 D HA -0.119 4.522 4.640 0.001 0.000 0.232 102 D C 0.996 177.320 176.300 0.040 0.000 1.055 102 D CA 0.464 54.498 54.000 0.058 0.000 0.891 102 D CB 0.131 40.960 40.800 0.047 0.000 0.897 102 D HN 0.254 nan 8.370 nan 0.000 0.529 103 Q N -0.150 119.661 119.800 0.018 0.000 2.246 103 Q HA 0.176 4.516 4.340 0.001 0.000 0.222 103 Q C 0.549 176.517 176.000 -0.052 0.000 0.851 103 Q CA -0.311 55.490 55.803 -0.003 0.000 0.945 103 Q CB 1.144 29.886 28.738 0.007 0.000 1.122 103 Q HN 0.340 nan 8.270 nan 0.000 0.508 104 I N 2.659 123.175 120.570 -0.089 0.000 2.775 104 I HA -0.067 4.104 4.170 0.001 0.000 0.290 104 I C 0.561 176.440 176.117 -0.396 0.000 1.203 104 I CA 0.410 61.568 61.300 -0.237 0.000 1.433 104 I CB 0.117 37.957 38.000 -0.265 0.000 1.354 104 I HN -0.190 nan 8.210 nan 0.000 0.579 105 R N 6.182 126.471 120.500 -0.353 0.000 2.230 105 R HA 0.292 4.633 4.340 0.001 0.000 0.337 105 R C -0.434 175.650 176.300 -0.360 0.000 1.063 105 R CA -0.681 55.251 56.100 -0.280 0.000 0.935 105 R CB -0.129 30.072 30.300 -0.165 0.000 1.121 105 R HN 0.512 nan 8.270 nan 0.000 0.486 106 H N -0.124 118.913 119.070 -0.055 0.000 2.582 106 H HA 0.302 4.859 4.556 0.002 0.000 0.345 106 H C 0.015 175.162 175.328 -0.302 0.000 1.104 106 H CA -0.345 55.605 56.048 -0.163 0.000 1.390 106 H CB 1.274 31.000 29.762 -0.060 0.000 1.461 106 H HN 0.105 nan 8.280 nan 0.000 0.551 107 V N 4.068 123.731 119.914 -0.418 0.000 2.487 107 V HA 0.192 4.313 4.120 0.001 0.000 0.298 107 V C -1.107 174.596 176.094 -0.652 0.000 1.028 107 V CA -0.762 61.310 62.300 -0.380 0.000 0.860 107 V CB 0.604 32.300 31.823 -0.212 0.000 0.991 107 V HN 0.663 nan 8.190 nan 0.000 0.427 108 Y N 5.357 125.667 120.300 0.018 0.000 2.338 108 Y HA 0.708 5.259 4.550 0.001 0.000 0.328 108 Y C -0.062 175.838 175.900 -0.001 0.000 0.965 108 Y CA -0.582 57.523 58.100 0.008 0.000 1.208 108 Y CB 1.424 39.890 38.460 0.010 0.000 1.132 108 Y HN 0.422 nan 8.280 nan 0.000 0.469 109 L N 2.115 123.396 121.223 0.096 0.000 2.286 109 L HA 0.548 4.889 4.340 0.001 0.000 0.265 109 L C 0.037 176.935 176.870 0.047 0.000 1.012 109 L CA -1.096 53.773 54.840 0.049 0.000 0.818 109 L CB 1.448 43.509 42.059 0.004 0.000 1.337 109 L HN 0.586 nan 8.230 nan 0.000 0.438 110 E N 0.321 120.537 120.200 0.027 0.000 3.374 110 E HA -0.306 4.045 4.350 0.001 0.000 0.319 110 E C 0.684 177.299 176.600 0.024 0.000 1.492 110 E CA 1.445 57.856 56.400 0.018 0.000 1.899 110 E CB -0.610 29.096 29.700 0.010 0.000 1.894 110 E HN 0.644 nan 8.360 nan 0.000 0.484 111 K N 0.863 121.274 120.400 0.018 0.000 2.432 111 K HA 0.178 4.498 4.320 0.001 0.000 0.196 111 K C 1.767 178.380 176.600 0.023 0.000 1.038 111 K CA 0.747 57.043 56.287 0.014 0.000 0.986 111 K CB -0.013 32.490 32.500 0.005 0.000 0.782 111 K HN 0.432 nan 8.250 nan 0.000 0.485 112 A N 1.072 123.920 122.820 0.048 0.000 2.209 112 A HA -0.054 4.267 4.320 0.001 0.000 0.212 112 A C 2.042 179.678 177.584 0.087 0.000 1.158 112 A CA 0.547 52.632 52.037 0.080 0.000 0.742 112 A CB -0.435 18.650 19.000 0.141 0.000 0.790 112 A HN 0.156 nan 8.150 nan 0.000 0.472 113 V N 0.738 120.696 119.914 0.073 0.000 2.568 113 V HA -0.224 3.897 4.120 0.001 0.000 0.253 113 V C 2.460 178.532 176.094 -0.037 0.000 1.072 113 V CA 2.297 64.628 62.300 0.050 0.000 1.084 113 V CB -0.407 31.442 31.823 0.044 0.000 0.676 113 V HN 0.685 nan 8.190 nan 0.000 0.469 114 V N -1.836 118.054 119.914 -0.041 0.000 3.078 114 V HA -0.092 4.029 4.120 0.001 0.000 0.265 114 V C 1.929 177.949 176.094 -0.123 0.000 1.122 114 V CA 1.857 64.117 62.300 -0.066 0.000 1.141 114 V CB -0.914 30.885 31.823 -0.041 0.000 0.735 114 V HN 0.515 nan 8.190 nan 0.000 0.498 115 L N 0.514 121.618 121.223 -0.198 0.000 2.567 115 L HA 0.229 4.569 4.340 0.001 0.000 0.225 115 L C 1.582 178.117 176.870 -0.557 0.000 1.119 115 L CA -0.099 54.551 54.840 -0.316 0.000 0.871 115 L CB -0.308 41.577 42.059 -0.289 0.000 1.036 115 L HN 0.456 nan 8.230 nan 0.000 0.459 116 R N 1.631 121.815 120.500 -0.527 0.000 2.543 116 R HA 0.135 4.476 4.340 0.001 0.000 0.277 116 R C -1.742 174.396 176.300 -0.271 0.000 1.074 116 R CA -1.031 54.736 56.100 -0.555 0.000 1.076 116 R CB 0.005 30.163 30.300 -0.237 0.000 0.993 116 R HN -0.139 nan 8.270 nan 0.000 0.459 117 P HA -0.027 nan 4.420 nan 0.000 0.236 117 P C -0.751 176.519 177.300 -0.050 0.000 1.177 117 P CA 0.236 63.277 63.100 -0.099 0.000 0.773 117 P CB 0.010 31.674 31.700 -0.060 0.000 0.878 118 D N -0.294 120.086 120.400 -0.032 0.000 2.689 118 D HA -0.143 4.498 4.640 0.001 0.000 0.237 118 D C 0.041 176.342 176.300 0.001 0.000 1.148 118 D CA 0.648 54.642 54.000 -0.010 0.000 0.656 118 D CB -1.693 39.096 40.800 -0.019 0.000 1.050 118 D HN 0.322 nan 8.370 nan 0.000 0.426 119 L N -0.194 121.038 121.223 0.015 0.000 2.453 119 L HA 0.276 4.617 4.340 0.001 0.000 0.261 119 L C 1.169 178.051 176.870 0.021 0.000 1.179 119 L CA -0.027 54.824 54.840 0.019 0.000 0.813 119 L CB 1.096 43.174 42.059 0.032 0.000 1.110 119 L HN 0.031 nan 8.230 nan 0.000 0.466 120 S N 1.381 117.092 115.700 0.017 0.000 2.622 120 S HA 0.237 4.708 4.470 0.001 0.000 0.283 120 S C 0.417 175.028 174.600 0.018 0.000 1.197 120 S CA -0.653 57.557 58.200 0.017 0.000 1.146 120 S CB 0.709 63.915 63.200 0.011 0.000 1.007 120 S HN 0.535 nan 8.310 nan 0.000 0.478 121 L N 5.186 126.422 121.223 0.022 0.000 2.217 121 L HA 0.141 4.482 4.340 0.001 0.000 0.211 121 L C 2.252 179.132 176.870 0.017 0.000 1.107 121 L CA 1.910 56.763 54.840 0.022 0.000 0.783 121 L CB -0.870 41.205 42.059 0.026 0.000 0.919 121 L HN 0.688 nan 8.230 nan 0.000 0.442 122 T N -0.689 113.874 114.554 0.016 0.000 2.788 122 T HA -0.229 4.122 4.350 0.001 0.000 0.268 122 T C 1.890 176.596 174.700 0.011 0.000 1.044 122 T CA 1.804 63.912 62.100 0.013 0.000 1.139 122 T CB -0.031 68.844 68.868 0.012 0.000 0.867 122 T HN 0.348 nan 8.240 nan 0.000 0.454 123 K N 0.551 120.957 120.400 0.011 0.000 2.202 123 K HA 0.063 4.384 4.320 0.001 0.000 0.201 123 K C 2.146 178.752 176.600 0.009 0.000 1.051 123 K CA 0.742 57.034 56.287 0.009 0.000 0.977 123 K CB -0.070 32.434 32.500 0.008 0.000 0.792 123 K HN 0.104 nan 8.250 nan 0.000 0.469 124 N N 0.401 119.108 118.700 0.011 0.000 2.289 124 N HA -0.126 4.615 4.740 0.001 0.000 0.184 124 N C 1.329 176.846 175.510 0.012 0.000 1.016 124 N CA 1.917 54.974 53.050 0.012 0.000 0.872 124 N CB -0.023 38.473 38.487 0.015 0.000 0.973 124 N HN 0.337 nan 8.380 nan 0.000 0.433 125 T N -2.975 111.586 114.554 0.012 0.000 3.113 125 T HA 0.069 4.419 4.350 0.001 0.000 0.263 125 T C 1.125 175.830 174.700 0.010 0.000 1.143 125 T CA 0.720 62.827 62.100 0.012 0.000 1.090 125 T CB 0.048 68.923 68.868 0.012 0.000 0.922 125 T HN 0.155 nan 8.240 nan 0.000 0.521 126 E N 0.015 120.220 120.200 0.009 0.000 2.364 126 E HA 0.410 4.761 4.350 0.001 0.000 0.203 126 E C 0.475 177.079 176.600 0.006 0.000 0.888 126 E CA 0.189 56.593 56.400 0.007 0.000 0.989 126 E CB 0.753 30.457 29.700 0.007 0.000 0.985 126 E HN 0.466 nan 8.360 nan 0.000 0.499 127 L N 0.000 121.227 121.223 0.006 0.000 2.949 127 L HA 0.000 4.341 4.340 0.001 0.000 0.249 127 L CA 0.000 54.843 54.840 0.005 0.000 0.813 127 L CB 0.000 42.062 42.059 0.005 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502