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 3p1m_1_A DATA FIRST_RESID 66 DATA SEQUENCE KITVHFINRD GETLTTKGKV GDSLLDVVVE NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEDHIYE KLDAITDEEN DMLDLAYGLT DRSRLGCQIC LTKSMDNMTV DATA SEQUENCE RVPETVADAR QSIDVGKTSA ENLYFQ 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.601 176.600 0.001 0.000 0.988 66 K CA 0.000 56.291 56.287 0.006 0.000 0.838 66 K CB 0.000 32.503 32.500 0.006 0.000 1.064 67 I N -1.307 119.263 120.570 -0.001 0.000 2.607 67 I HA 0.841 5.017 4.170 0.011 0.000 0.305 67 I C 0.111 176.208 176.117 -0.034 0.000 0.995 67 I CA -0.564 60.729 61.300 -0.012 0.000 1.148 67 I CB 2.698 40.694 38.000 -0.007 0.000 1.323 67 I HN 0.422 nan 8.210 nan 0.000 0.461 68 T N 4.667 119.180 114.554 -0.067 0.000 2.799 68 T HA 0.601 4.957 4.350 0.011 0.000 0.286 68 T C -0.336 174.227 174.700 -0.229 0.000 0.973 68 T CA -0.336 61.678 62.100 -0.143 0.000 1.035 68 T CB 1.200 69.973 68.868 -0.158 0.000 0.932 68 T HN 0.446 nan 8.240 nan 0.000 0.469 69 V N 4.341 124.097 119.914 -0.263 0.000 2.735 69 V HA 0.408 4.535 4.120 0.011 0.000 0.310 69 V C -0.649 175.212 176.094 -0.389 0.000 1.061 69 V CA -1.073 61.028 62.300 -0.332 0.000 0.913 69 V CB 1.926 33.583 31.823 -0.276 0.000 1.005 69 V HN 0.831 nan 8.190 nan 0.000 0.428 70 H N 3.539 122.512 119.070 -0.162 0.000 2.476 70 H HA 0.501 5.061 4.556 0.007 0.000 0.328 70 H C -1.253 173.930 175.328 -0.241 0.000 1.073 70 H CA -0.413 55.580 56.048 -0.092 0.000 1.229 70 H CB 1.333 31.058 29.762 -0.062 0.000 1.432 70 H HN 0.478 nan 8.280 nan 0.000 0.477 71 F N 2.845 122.806 119.950 0.018 0.000 2.411 71 F HA 0.327 4.864 4.527 0.016 0.000 0.352 71 F C 0.768 176.535 175.800 -0.054 0.000 1.123 71 F CA -0.667 57.294 58.000 -0.064 0.000 1.044 71 F CB 1.222 40.147 39.000 -0.125 0.000 1.135 71 F HN 0.309 nan 8.300 nan 0.000 0.461 72 I N 3.733 124.350 120.570 0.078 0.000 2.322 72 I HA 0.120 4.296 4.170 0.011 0.000 0.292 72 I C 0.286 176.419 176.117 0.027 0.000 1.060 72 I CA -0.398 60.922 61.300 0.033 0.000 1.309 72 I CB 0.305 38.298 38.000 -0.011 0.000 1.415 72 I HN 0.559 nan 8.210 nan 0.000 0.492 73 N N 5.072 123.782 118.700 0.017 0.000 2.354 73 N HA 0.145 4.891 4.740 0.011 0.000 0.246 73 N C 1.163 176.667 175.510 -0.010 0.000 1.285 73 N CA -0.055 52.989 53.050 -0.011 0.000 0.925 73 N CB 0.841 39.313 38.487 -0.025 0.000 1.174 73 N HN 0.364 nan 8.380 nan 0.000 0.478 74 R N 0.031 120.525 120.500 -0.010 0.000 2.152 74 R HA -0.083 4.263 4.340 0.011 0.000 0.232 74 R C 0.402 176.701 176.300 -0.001 0.000 1.117 74 R CA 1.102 57.202 56.100 0.001 0.000 0.981 74 R CB -0.086 30.221 30.300 0.010 0.000 0.870 74 R HN 0.579 nan 8.270 nan 0.000 0.451 75 D N -0.653 119.744 120.400 -0.006 0.000 2.310 75 D HA -0.038 4.608 4.640 0.011 0.000 0.212 75 D C 1.310 177.607 176.300 -0.005 0.000 0.965 75 D CA 1.445 55.442 54.000 -0.005 0.000 0.879 75 D CB 0.228 41.022 40.800 -0.009 0.000 0.921 75 D HN 0.510 nan 8.370 nan 0.000 0.510 76 G N 1.315 110.111 108.800 -0.006 0.000 2.179 76 G HA2 -0.243 3.723 3.960 0.011 0.000 0.220 76 G HA3 -0.243 3.723 3.960 0.011 0.000 0.220 76 G C 0.126 175.021 174.900 -0.008 0.000 0.990 76 G CA 0.110 45.205 45.100 -0.008 0.000 0.646 76 G HN 0.410 nan 8.290 nan 0.000 0.517 77 E N 0.807 121.004 120.200 -0.006 0.000 2.231 77 E HA 0.600 4.957 4.350 0.011 0.000 0.277 77 E C -0.290 176.314 176.600 0.007 0.000 0.999 77 E CA -0.341 56.057 56.400 -0.003 0.000 0.827 77 E CB 0.823 30.519 29.700 -0.006 0.000 1.101 77 E HN 0.027 nan 8.360 nan 0.000 0.393 78 T N 4.372 118.932 114.554 0.010 0.000 2.771 78 T HA 0.335 4.691 4.350 0.011 0.000 0.291 78 T C -0.747 173.991 174.700 0.063 0.000 0.954 78 T CA -0.485 61.635 62.100 0.034 0.000 1.045 78 T CB 0.258 69.128 68.868 0.003 0.000 0.917 78 T HN 0.243 nan 8.240 nan 0.000 0.484 79 L N 3.641 124.931 121.223 0.112 0.000 2.322 79 L HA 0.497 4.844 4.340 0.011 0.000 0.281 79 L C 0.595 177.588 176.870 0.206 0.000 1.014 79 L CA -0.303 54.604 54.840 0.112 0.000 0.815 79 L CB 1.649 43.738 42.059 0.050 0.000 1.247 79 L HN 0.576 nan 8.230 nan 0.000 0.421 80 T N 1.324 115.980 114.554 0.170 0.000 2.797 80 T HA 0.724 5.080 4.350 0.011 0.000 0.279 80 T C -0.180 174.568 174.700 0.080 0.000 0.991 80 T CA -0.459 61.743 62.100 0.171 0.000 0.979 80 T CB 1.678 70.678 68.868 0.219 0.000 0.943 80 T HN 0.658 nan 8.240 nan 0.000 0.444 81 T N 2.038 116.619 114.554 0.046 0.000 2.792 81 T HA 0.575 4.931 4.350 0.011 0.000 0.303 81 T C -1.759 172.948 174.700 0.011 0.000 1.310 81 T CA -0.789 61.335 62.100 0.040 0.000 1.007 81 T CB 1.381 70.289 68.868 0.066 0.000 1.335 81 T HN 0.484 nan 8.240 nan 0.000 0.504 82 K N 0.484 120.893 120.400 0.015 0.000 2.324 82 K HA 0.687 5.014 4.320 0.011 0.000 0.253 82 K C -0.485 176.130 176.600 0.025 0.000 0.932 82 K CA -0.863 55.428 56.287 0.006 0.000 0.799 82 K CB 2.088 34.587 32.500 -0.000 0.000 1.154 82 K HN 0.699 nan 8.250 nan 0.000 0.425 83 G N 1.945 110.760 108.800 0.026 0.000 2.524 83 G HA2 0.391 4.357 3.960 0.011 0.000 0.310 83 G HA3 0.391 4.357 3.960 0.011 0.000 0.310 83 G C -1.111 173.805 174.900 0.027 0.000 1.279 83 G CA -0.759 44.363 45.100 0.037 0.000 0.974 83 G HN 0.384 nan 8.290 nan 0.000 0.484 84 K N 0.403 120.820 120.400 0.028 0.000 2.295 84 K HA 0.351 4.677 4.320 0.011 0.000 0.270 84 K C 0.456 177.071 176.600 0.025 0.000 1.011 84 K CA -0.487 55.813 56.287 0.023 0.000 0.953 84 K CB 1.552 34.065 32.500 0.021 0.000 0.956 84 K HN 0.221 nan 8.250 nan 0.000 0.477 85 V N 2.207 122.133 119.914 0.020 0.000 2.901 85 V HA 0.009 4.135 4.120 0.011 0.000 0.307 85 V C 1.609 177.717 176.094 0.022 0.000 1.084 85 V CA 1.801 64.113 62.300 0.020 0.000 1.184 85 V CB 0.405 32.237 31.823 0.015 0.000 0.941 85 V HN 1.115 nan 8.190 nan 0.000 0.493 86 G N 2.995 111.810 108.800 0.024 0.000 2.284 86 G HA2 -0.218 3.748 3.960 0.011 0.000 0.247 86 G HA3 -0.218 3.748 3.960 0.011 0.000 0.247 86 G C 0.087 175.007 174.900 0.034 0.000 1.012 86 G CA 0.190 45.305 45.100 0.025 0.000 0.618 86 G HN 0.686 nan 8.290 nan 0.000 0.521 87 D N 1.509 121.934 120.400 0.041 0.000 2.399 87 D HA 0.455 5.101 4.640 0.011 0.000 0.241 87 D C 1.249 177.593 176.300 0.072 0.000 1.133 87 D CA 0.846 54.878 54.000 0.054 0.000 0.890 87 D CB 1.333 42.168 40.800 0.057 0.000 1.201 87 D HN 0.624 nan 8.370 nan 0.000 0.432 88 S N 1.298 117.048 115.700 0.083 0.000 2.624 88 S HA 0.157 4.634 4.470 0.011 0.000 0.263 88 S C 1.409 176.105 174.600 0.159 0.000 1.287 88 S CA -0.623 57.645 58.200 0.113 0.000 0.990 88 S CB 0.736 64.000 63.200 0.107 0.000 0.950 88 S HN 0.447 nan 8.310 nan 0.000 0.561 89 L N 0.644 121.998 121.223 0.218 0.000 2.240 89 L HA 0.037 4.384 4.340 0.011 0.000 0.211 89 L C 2.401 179.474 176.870 0.337 0.000 1.106 89 L CA 0.510 55.529 54.840 0.299 0.000 0.793 89 L CB -0.561 41.709 42.059 0.352 0.000 0.927 89 L HN 0.723 nan 8.230 nan 0.000 0.446 90 L N 0.020 121.438 121.223 0.326 0.000 2.012 90 L HA -0.258 4.089 4.340 0.011 0.000 0.210 90 L C 1.989 178.977 176.870 0.197 0.000 1.073 90 L CA 1.955 56.992 54.840 0.327 0.000 0.748 90 L CB -0.653 41.522 42.059 0.194 0.000 0.891 90 L HN 0.191 nan 8.230 nan 0.000 0.431 91 D N -0.636 119.851 120.400 0.145 0.000 2.106 91 D HA -0.203 4.444 4.640 0.011 0.000 0.191 91 D C 2.323 178.673 176.300 0.083 0.000 0.997 91 D CA 1.931 55.989 54.000 0.096 0.000 0.834 91 D CB -0.519 40.329 40.800 0.079 0.000 0.956 91 D HN 0.274 nan 8.370 nan 0.000 0.448 92 V N 0.564 120.543 119.914 0.108 0.000 2.231 92 V HA -0.261 3.865 4.120 0.011 0.000 0.248 92 V C 2.700 178.792 176.094 -0.004 0.000 1.054 92 V CA 1.378 63.731 62.300 0.089 0.000 1.015 92 V CB -0.704 31.231 31.823 0.187 0.000 0.638 92 V HN 0.064 nan 8.190 nan 0.000 0.444 93 V N -0.362 119.516 119.914 -0.060 0.000 2.250 93 V HA -0.289 3.837 4.120 0.011 0.000 0.250 93 V C 2.371 178.392 176.094 -0.123 0.000 1.060 93 V CA 2.347 64.490 62.300 -0.262 0.000 1.030 93 V CB -0.606 31.023 31.823 -0.323 0.000 0.643 93 V HN 0.399 nan 8.190 nan 0.000 0.445 94 V N -0.480 119.429 119.914 -0.008 0.000 2.244 94 V HA -0.243 3.883 4.120 0.011 0.000 0.244 94 V C 2.420 178.509 176.094 -0.009 0.000 1.042 94 V CA 2.140 64.445 62.300 0.009 0.000 1.006 94 V CB -0.688 31.163 31.823 0.046 0.000 0.641 94 V HN 0.590 nan 8.190 nan 0.000 0.446 95 E N 0.357 120.558 120.200 0.003 0.000 2.171 95 E HA -0.243 4.113 4.350 0.011 0.000 0.197 95 E C 1.369 177.960 176.600 -0.014 0.000 0.997 95 E CA 1.693 58.093 56.400 0.001 0.000 0.810 95 E CB -0.264 29.444 29.700 0.013 0.000 0.738 95 E HN 0.709 nan 8.360 nan 0.000 0.467 96 N N 0.369 119.049 118.700 -0.034 0.000 2.235 96 N HA 0.043 4.790 4.740 0.011 0.000 0.209 96 N C -0.844 174.624 175.510 -0.069 0.000 1.122 96 N CA -0.177 52.846 53.050 -0.046 0.000 0.845 96 N CB 0.444 38.903 38.487 -0.048 0.000 1.004 96 N HN 0.020 nan 8.380 nan 0.000 0.499 97 N N 0.932 119.591 118.700 -0.069 0.000 2.705 97 N HA -0.173 4.574 4.740 0.011 0.000 0.255 97 N C -1.209 174.238 175.510 -0.105 0.000 1.008 97 N CA 0.498 53.506 53.050 -0.070 0.000 0.742 97 N CB -1.046 37.414 38.487 -0.045 0.000 0.906 97 N HN 0.364 nan 8.380 nan 0.000 0.541 98 L N -0.397 120.723 121.223 -0.172 0.000 2.367 98 L HA 0.173 4.519 4.340 0.011 0.000 0.275 98 L C 0.823 177.581 176.870 -0.187 0.000 1.129 98 L CA -0.351 54.354 54.840 -0.225 0.000 0.839 98 L CB 0.441 42.247 42.059 -0.421 0.000 1.133 98 L HN 0.125 nan 8.230 nan 0.000 0.453 99 D N 4.740 125.058 120.400 -0.136 0.000 2.441 99 D HA 0.271 4.917 4.640 0.011 0.000 0.243 99 D C -0.502 175.727 176.300 -0.117 0.000 1.257 99 D CA 0.333 54.274 54.000 -0.098 0.000 1.027 99 D CB -0.135 40.627 40.800 -0.065 0.000 1.084 99 D HN 0.245 nan 8.370 nan 0.000 0.514 100 I N 2.653 123.146 120.570 -0.128 0.000 2.448 100 I HA 0.137 4.313 4.170 0.011 0.000 0.281 100 I C -0.270 175.841 176.117 -0.010 0.000 1.027 100 I CA -1.020 60.212 61.300 -0.113 0.000 1.111 100 I CB 1.633 39.465 38.000 -0.281 0.000 1.236 100 I HN -0.042 nan 8.210 nan 0.000 0.452 101 D N 5.497 125.905 120.400 0.013 0.000 2.450 101 D HA 0.268 4.914 4.640 0.011 0.000 0.247 101 D C 1.233 177.583 176.300 0.082 0.000 1.162 101 D CA 1.181 55.203 54.000 0.036 0.000 0.879 101 D CB 0.911 41.724 40.800 0.023 0.000 1.163 101 D HN 0.892 nan 8.370 nan 0.000 0.472 102 G N 2.310 111.158 108.800 0.081 0.000 2.162 102 G HA2 -0.314 3.653 3.960 0.011 0.000 0.260 102 G HA3 -0.314 3.653 3.960 0.011 0.000 0.260 102 G C 0.254 175.225 174.900 0.117 0.000 0.976 102 G CA -0.232 44.916 45.100 0.080 0.000 0.655 102 G HN 0.491 nan 8.290 nan 0.000 0.533 103 F N 1.552 121.499 119.950 -0.004 0.000 2.471 103 F HA 0.455 4.988 4.527 0.010 0.000 0.365 103 F C 1.276 177.082 175.800 0.011 0.000 1.095 103 F CA 0.945 58.949 58.000 0.006 0.000 1.174 103 F CB 0.640 39.630 39.000 -0.016 0.000 1.105 103 F HN 1.052 nan 8.300 nan 0.000 0.535 104 G N 4.451 113.059 108.800 -0.320 0.000 2.248 104 G HA2 -0.197 3.769 3.960 0.011 0.000 0.252 104 G HA3 -0.197 3.769 3.960 0.011 0.000 0.252 104 G C 0.870 175.733 174.900 -0.062 0.000 1.085 104 G CA 0.165 45.149 45.100 -0.193 0.000 0.845 104 G HN 1.323 nan 8.290 nan 0.000 0.494 105 A N -0.404 122.383 122.820 -0.055 0.000 1.903 105 A HA -0.166 4.160 4.320 0.011 0.000 0.219 105 A C 2.831 180.403 177.584 -0.020 0.000 1.191 105 A CA 2.822 54.845 52.037 -0.024 0.000 0.638 105 A CB -1.082 17.905 19.000 -0.022 0.000 0.823 105 A HN 2.120 nan 8.150 nan 0.000 0.451 106 C N -1.619 117.662 119.300 -0.031 0.000 2.576 106 C HA 0.423 4.889 4.460 0.011 0.000 0.267 106 C C 0.842 175.824 174.990 -0.014 0.000 1.364 106 C CA 0.407 59.413 59.018 -0.020 0.000 1.723 106 C CB -1.659 26.067 27.740 -0.023 0.000 1.778 106 C HN 0.662 nan 8.230 nan 0.000 0.572 107 E N 0.070 120.262 120.200 -0.013 0.000 2.637 107 E HA -0.145 4.212 4.350 0.011 0.000 0.265 107 E C 0.866 177.468 176.600 0.003 0.000 1.073 107 E CA 0.738 57.138 56.400 0.001 0.000 0.778 107 E CB -1.813 27.891 29.700 0.007 0.000 1.362 107 E HN 1.485 nan 8.360 nan 0.000 0.413 108 G N 0.322 109.118 108.800 -0.008 0.000 2.341 108 G HA2 -0.297 3.669 3.960 0.011 0.000 0.278 108 G HA3 -0.297 3.669 3.960 0.011 0.000 0.278 108 G C 0.282 175.182 174.900 0.001 0.000 1.111 108 G CA 0.565 45.665 45.100 -0.000 0.000 0.982 108 G HN 0.629 nan 8.290 nan 0.000 0.502 109 T N -2.104 112.447 114.554 -0.006 0.000 3.296 109 T HA 0.541 4.897 4.350 0.011 0.000 0.285 109 T C 0.922 175.618 174.700 -0.007 0.000 1.014 109 T CA 0.185 62.283 62.100 -0.004 0.000 0.920 109 T CB 0.110 68.976 68.868 -0.003 0.000 1.143 109 T HN 1.336 nan 8.240 nan 0.000 0.522 110 L N 0.655 121.872 121.223 -0.009 0.000 3.887 110 L HA -0.247 4.100 4.340 0.011 0.000 0.546 110 L C 0.842 177.705 176.870 -0.012 0.000 1.196 110 L CA 0.616 55.450 54.840 -0.011 0.000 0.777 110 L CB -1.238 40.817 42.059 -0.007 0.000 1.346 110 L HN 0.690 nan 8.230 nan 0.000 0.810 111 A N -0.149 122.661 122.820 -0.016 0.000 2.554 111 A HA 0.516 4.842 4.320 0.011 0.000 0.266 111 A C 0.135 177.708 177.584 -0.018 0.000 0.938 111 A CA 0.336 52.364 52.037 -0.014 0.000 1.045 111 A CB 0.142 19.135 19.000 -0.011 0.000 1.198 111 A HN 0.759 nan 8.150 nan 0.000 0.528 112 C N -3.448 115.836 119.300 -0.026 0.000 3.316 112 C HA 0.833 5.299 4.460 0.011 0.000 0.360 112 C C 0.732 175.702 174.990 -0.033 0.000 1.560 112 C CA 0.270 59.272 59.018 -0.028 0.000 1.229 112 C CB 1.174 28.892 27.740 -0.037 0.000 1.823 112 C HN 0.173 nan 8.230 nan 0.000 0.440 113 S N -0.379 115.305 115.700 -0.027 0.000 2.629 113 S HA 0.071 4.547 4.470 0.011 0.000 0.236 113 S C 1.461 176.051 174.600 -0.016 0.000 1.010 113 S CA 0.636 58.823 58.200 -0.022 0.000 0.981 113 S CB 0.064 63.258 63.200 -0.010 0.000 0.919 113 S HN 1.069 nan 8.310 nan 0.000 0.514 114 T N -0.245 114.267 114.554 -0.070 0.000 2.929 114 T HA -0.132 4.225 4.350 0.011 0.000 0.271 114 T C 1.784 176.258 174.700 -0.375 0.000 1.085 114 T CA 1.215 63.244 62.100 -0.118 0.000 1.125 114 T CB -1.060 67.739 68.868 -0.115 0.000 0.874 114 T HN 0.634 nan 8.240 nan 0.000 0.494 115 C N 1.019 120.032 119.300 -0.477 0.000 2.524 115 C HA 0.368 4.834 4.460 0.011 0.000 0.301 115 C C 1.082 175.983 174.990 -0.148 0.000 1.296 115 C CA -1.687 56.811 59.018 -0.866 0.000 1.683 115 C CB -2.836 24.589 27.740 -0.526 0.000 1.764 115 C HN 0.659 nan 8.230 nan 0.000 0.597 116 H N 1.104 120.137 119.070 -0.061 0.000 3.070 116 H HA 0.432 4.994 4.556 0.010 0.000 0.313 116 H C -0.672 174.783 175.328 0.212 0.000 0.997 116 H CA 0.165 56.275 56.048 0.104 0.000 1.438 116 H CB 0.289 30.104 29.762 0.089 0.000 1.455 116 H HN 0.521 nan 8.280 nan 0.000 0.575 117 L N 5.908 127.330 121.223 0.330 0.000 2.376 117 L HA 0.412 4.758 4.340 0.011 0.000 0.258 117 L C -0.601 176.230 176.870 -0.065 0.000 1.013 117 L CA -0.998 53.846 54.840 0.006 0.000 0.822 117 L CB 2.429 44.423 42.059 -0.108 0.000 1.388 117 L HN 0.609 nan 8.230 nan 0.000 0.413 118 I N 1.114 121.529 120.570 -0.259 0.000 2.354 118 I HA 0.387 4.563 4.170 0.011 0.000 0.292 118 I C -0.896 175.049 176.117 -0.286 0.000 0.989 118 I CA -0.280 60.941 61.300 -0.132 0.000 1.188 118 I CB 1.302 39.235 38.000 -0.112 0.000 1.342 118 I HN 0.290 nan 8.210 nan 0.000 0.457 119 F N 3.060 123.005 119.950 -0.008 0.000 2.497 119 F HA 0.377 4.907 4.527 0.006 0.000 0.331 119 F C 0.782 176.545 175.800 -0.061 0.000 1.060 119 F CA -0.803 57.188 58.000 -0.013 0.000 0.989 119 F CB 0.943 39.991 39.000 0.081 0.000 1.245 119 F HN 0.397 nan 8.300 nan 0.000 0.486 120 E N 1.044 121.294 120.200 0.083 0.000 2.398 120 E HA -0.041 4.315 4.350 0.011 0.000 0.263 120 E C 0.127 176.710 176.600 -0.028 0.000 1.046 120 E CA -0.219 56.160 56.400 -0.036 0.000 0.908 120 E CB 0.532 30.126 29.700 -0.176 0.000 0.963 120 E HN 0.525 nan 8.360 nan 0.000 0.431 121 D N 2.126 122.541 120.400 0.025 0.000 2.230 121 D HA -0.269 4.377 4.640 0.011 0.000 0.189 121 D C 1.779 178.155 176.300 0.126 0.000 1.006 121 D CA 1.888 55.943 54.000 0.091 0.000 0.853 121 D CB -0.450 40.424 40.800 0.124 0.000 0.959 121 D HN 0.668 nan 8.370 nan 0.000 0.449 122 H N 0.100 119.230 119.070 0.100 0.000 2.389 122 H HA -0.050 4.510 4.556 0.007 0.000 0.299 122 H C 2.183 177.559 175.328 0.081 0.000 1.081 122 H CA 0.662 56.758 56.048 0.079 0.000 1.345 122 H CB -0.408 29.385 29.762 0.052 0.000 1.393 122 H HN 0.135 nan 8.280 nan 0.000 0.520 123 I N 1.093 121.487 120.570 -0.294 0.000 2.202 123 I HA -0.241 3.936 4.170 0.011 0.000 0.242 123 I C 2.608 178.698 176.117 -0.046 0.000 1.091 123 I CA 0.911 62.139 61.300 -0.120 0.000 1.368 123 I CB -1.495 36.440 38.000 -0.109 0.000 1.058 123 I HN 0.167 nan 8.210 nan 0.000 0.410 124 Y N 2.122 122.353 120.300 -0.117 0.000 2.114 124 Y HA -0.317 4.238 4.550 0.008 0.000 0.282 124 Y C 2.734 178.567 175.900 -0.112 0.000 1.165 124 Y CA 2.417 60.433 58.100 -0.141 0.000 1.148 124 Y CB -0.406 38.031 38.460 -0.039 0.000 0.972 124 Y HN 0.282 nan 8.280 nan 0.000 0.504 125 E N -0.006 120.191 120.200 -0.006 0.000 2.130 125 E HA -0.213 4.143 4.350 0.011 0.000 0.196 125 E C 1.053 177.562 176.600 -0.151 0.000 0.998 125 E CA 1.481 57.837 56.400 -0.074 0.000 0.806 125 E CB -0.025 29.709 29.700 0.057 0.000 0.738 125 E HN 0.377 nan 8.360 nan 0.000 0.459 126 K N 0.258 120.586 120.400 -0.120 0.000 2.440 126 K HA 0.199 4.525 4.320 0.011 0.000 0.206 126 K C 0.197 176.707 176.600 -0.148 0.000 1.025 126 K CA -0.117 56.107 56.287 -0.104 0.000 1.135 126 K CB 0.507 32.982 32.500 -0.041 0.000 0.856 126 K HN 0.186 nan 8.250 nan 0.000 0.502 127 L N 1.418 122.493 121.223 -0.246 0.000 2.472 127 L HA 0.046 4.393 4.340 0.011 0.000 0.260 127 L C 0.415 177.160 176.870 -0.209 0.000 1.209 127 L CA -0.193 54.490 54.840 -0.262 0.000 0.817 127 L CB 0.315 42.125 42.059 -0.415 0.000 1.106 127 L HN 0.050 nan 8.230 nan 0.000 0.479 128 D N 0.826 121.128 120.400 -0.163 0.000 2.399 128 D HA 0.215 4.861 4.640 0.011 0.000 0.241 128 D C 0.121 176.343 176.300 -0.129 0.000 1.133 128 D CA 0.010 53.940 54.000 -0.117 0.000 0.890 128 D CB 0.917 41.667 40.800 -0.082 0.000 1.201 128 D HN 0.576 nan 8.370 nan 0.000 0.432 129 A N 2.554 125.312 122.820 -0.102 0.000 2.567 129 A HA 0.038 4.364 4.320 0.011 0.000 0.240 129 A C 0.597 178.130 177.584 -0.085 0.000 1.053 129 A CA -0.145 51.834 52.037 -0.097 0.000 0.755 129 A CB -0.170 18.789 19.000 -0.068 0.000 0.978 129 A HN 0.678 nan 8.150 nan 0.000 0.507 130 I N 2.889 123.406 120.570 -0.088 0.000 2.648 130 I HA 0.155 4.331 4.170 0.011 0.000 0.284 130 I C 1.241 177.334 176.117 -0.041 0.000 1.153 130 I CA 0.314 61.576 61.300 -0.062 0.000 1.426 130 I CB 0.803 38.772 38.000 -0.053 0.000 1.381 130 I HN 0.883 nan 8.210 nan 0.000 0.571 131 T N 1.877 116.412 114.554 -0.032 0.000 2.847 131 T HA 0.207 4.564 4.350 0.011 0.000 0.279 131 T C 0.761 175.450 174.700 -0.018 0.000 0.984 131 T CA -0.647 61.439 62.100 -0.023 0.000 0.988 131 T CB 1.172 70.028 68.868 -0.019 0.000 1.040 131 T HN 0.563 nan 8.240 nan 0.000 0.528 132 D N -0.110 120.281 120.400 -0.015 0.000 2.117 132 D HA -0.068 4.578 4.640 0.011 0.000 0.197 132 D C 1.924 178.218 176.300 -0.011 0.000 0.987 132 D CA 1.152 55.145 54.000 -0.012 0.000 0.829 132 D CB -0.169 40.625 40.800 -0.010 0.000 0.961 132 D HN 0.783 nan 8.370 nan 0.000 0.460 133 E N 0.378 120.572 120.200 -0.010 0.000 2.058 133 E HA -0.209 4.148 4.350 0.011 0.000 0.194 133 E C 1.926 178.520 176.600 -0.010 0.000 0.997 133 E CA 0.894 57.288 56.400 -0.009 0.000 0.801 133 E CB 0.086 29.781 29.700 -0.008 0.000 0.746 133 E HN 0.331 nan 8.360 nan 0.000 0.450 134 E N 0.305 120.499 120.200 -0.010 0.000 2.072 134 E HA -0.213 4.144 4.350 0.011 0.000 0.191 134 E C 1.911 178.504 176.600 -0.011 0.000 0.985 134 E CA 1.203 57.597 56.400 -0.009 0.000 0.801 134 E CB -0.046 29.649 29.700 -0.009 0.000 0.750 134 E HN 0.079 nan 8.360 nan 0.000 0.452 135 N N 0.562 119.255 118.700 -0.012 0.000 2.244 135 N HA -0.152 4.595 4.740 0.011 0.000 0.183 135 N C 1.302 176.804 175.510 -0.014 0.000 1.016 135 N CA 1.583 54.626 53.050 -0.011 0.000 0.866 135 N CB -0.013 38.468 38.487 -0.010 0.000 0.980 135 N HN 0.136 nan 8.380 nan 0.000 0.430 136 D N -0.468 119.924 120.400 -0.012 0.000 2.149 136 D HA -0.135 4.512 4.640 0.011 0.000 0.198 136 D C 1.719 178.010 176.300 -0.015 0.000 0.990 136 D CA 0.985 54.978 54.000 -0.012 0.000 0.839 136 D CB -0.060 40.734 40.800 -0.009 0.000 0.948 136 D HN 0.370 nan 8.370 nan 0.000 0.460 137 M N -0.366 119.224 119.600 -0.017 0.000 2.287 137 M HA 0.026 4.513 4.480 0.011 0.000 0.266 137 M C 2.094 178.371 176.300 -0.038 0.000 1.079 137 M CA 0.417 55.703 55.300 -0.022 0.000 1.146 137 M CB -0.704 31.884 32.600 -0.020 0.000 1.374 137 M HN 0.055 nan 8.290 nan 0.000 0.435 138 L N 1.312 122.510 121.223 -0.041 0.000 2.191 138 L HA -0.159 4.187 4.340 0.011 0.000 0.212 138 L C 1.658 178.477 176.870 -0.085 0.000 1.103 138 L CA 1.865 56.660 54.840 -0.075 0.000 0.769 138 L CB -0.824 41.208 42.059 -0.045 0.000 0.908 138 L HN 0.167 nan 8.230 nan 0.000 0.438 139 D N -0.365 120.006 120.400 -0.048 0.000 2.221 139 D HA -0.155 4.492 4.640 0.011 0.000 0.204 139 D C 1.964 178.242 176.300 -0.037 0.000 0.982 139 D CA 1.294 55.271 54.000 -0.039 0.000 0.857 139 D CB -0.032 40.755 40.800 -0.021 0.000 0.934 139 D HN 0.396 nan 8.370 nan 0.000 0.475 140 L N 0.122 121.325 121.223 -0.032 0.000 2.612 140 L HA 0.211 4.557 4.340 0.011 0.000 0.230 140 L C 0.876 177.743 176.870 -0.005 0.000 1.140 140 L CA -0.442 54.392 54.840 -0.010 0.000 0.896 140 L CB -0.050 42.009 42.059 -0.001 0.000 1.065 140 L HN -0.139 nan 8.230 nan 0.000 0.447 141 A N -0.365 122.415 122.820 -0.067 0.000 2.425 141 A HA 0.087 4.413 4.320 0.011 0.000 0.249 141 A C -0.801 176.798 177.584 0.026 0.000 1.084 141 A CA -0.053 51.931 52.037 -0.088 0.000 0.781 141 A CB -0.061 18.660 19.000 -0.464 0.000 1.019 141 A HN 0.241 nan 8.150 nan 0.000 0.490 142 Y N 1.648 121.983 120.300 0.058 0.000 2.336 142 Y HA 0.425 4.981 4.550 0.011 0.000 0.335 142 Y C 1.159 177.147 175.900 0.147 0.000 1.046 142 Y CA 0.501 58.650 58.100 0.081 0.000 1.198 142 Y CB 0.682 39.187 38.460 0.074 0.000 1.182 142 Y HN 1.467 nan 8.280 nan 0.000 0.502 143 G N 5.658 114.080 108.800 -0.631 0.000 2.298 143 G HA2 -0.303 3.663 3.960 0.011 0.000 0.287 143 G HA3 -0.303 3.663 3.960 0.011 0.000 0.287 143 G C -0.506 174.394 174.900 0.000 0.000 1.075 143 G CA 0.037 44.938 45.100 -0.332 0.000 0.960 143 G HN 0.834 nan 8.290 nan 0.000 0.502 144 L N 1.651 122.845 121.223 -0.048 0.000 2.525 144 L HA 0.579 4.926 4.340 0.011 0.000 0.278 144 L C 1.147 178.030 176.870 0.020 0.000 1.218 144 L CA 1.182 56.009 54.840 -0.021 0.000 0.878 144 L CB 0.570 42.580 42.059 -0.083 0.000 1.127 144 L HN 0.711 nan 8.230 nan 0.000 0.492 145 T N -0.072 114.529 114.554 0.079 0.000 2.927 145 T HA 0.439 4.796 4.350 0.011 0.000 0.286 145 T C 0.346 175.036 174.700 -0.016 0.000 1.040 145 T CA -0.098 62.017 62.100 0.024 0.000 1.010 145 T CB 1.281 70.163 68.868 0.024 0.000 1.177 145 T HN 0.643 nan 8.240 nan 0.000 0.546 146 D N -0.546 119.810 120.400 -0.073 0.000 2.324 146 D HA 0.064 4.710 4.640 0.011 0.000 0.235 146 D C 0.861 176.923 176.300 -0.397 0.000 1.095 146 D CA -0.188 53.736 54.000 -0.127 0.000 0.871 146 D CB 0.044 40.795 40.800 -0.082 0.000 0.906 146 D HN 0.374 nan 8.370 nan 0.000 0.522 147 R N -0.119 120.155 120.500 -0.377 0.000 2.616 147 R HA 0.259 4.605 4.340 0.011 0.000 0.427 147 R C -0.438 175.804 176.300 -0.097 0.000 1.030 147 R CA -0.307 55.394 56.100 -0.664 0.000 1.133 147 R CB 0.560 30.653 30.300 -0.346 0.000 1.444 147 R HN -0.026 nan 8.270 nan 0.000 0.578 148 S N 1.433 117.197 115.700 0.107 0.000 2.508 148 S HA 0.579 5.055 4.470 0.011 0.000 0.284 148 S C 0.128 174.979 174.600 0.419 0.000 1.192 148 S CA -0.526 57.896 58.200 0.369 0.000 1.070 148 S CB 1.734 65.145 63.200 0.353 0.000 1.004 148 S HN 0.055 nan 8.310 nan 0.000 0.493 149 R N 1.034 121.854 120.500 0.533 0.000 2.831 149 R HA 0.456 4.803 4.340 0.011 0.000 0.266 149 R C -1.300 175.227 176.300 0.379 0.000 1.051 149 R CA -0.856 55.453 56.100 0.348 0.000 0.943 149 R CB 0.742 31.131 30.300 0.149 0.000 1.228 149 R HN 0.521 nan 8.270 nan 0.000 0.467 150 L N 1.339 122.690 121.223 0.213 0.000 2.278 150 L HA 0.252 4.598 4.340 0.011 0.000 0.287 150 L C 1.693 178.693 176.870 0.217 0.000 1.072 150 L CA -0.111 54.833 54.840 0.173 0.000 0.819 150 L CB 1.220 43.319 42.059 0.067 0.000 1.176 150 L HN 0.913 nan 8.230 nan 0.000 0.435 151 G N 2.133 111.102 108.800 0.282 0.000 2.462 151 G HA2 -0.277 3.689 3.960 0.011 0.000 0.220 151 G HA3 -0.277 3.689 3.960 0.011 0.000 0.220 151 G C 1.538 176.578 174.900 0.233 0.000 1.121 151 G CA 1.038 46.346 45.100 0.347 0.000 0.758 151 G HN 0.880 nan 8.290 nan 0.000 0.559 152 C N -0.959 118.419 119.300 0.130 0.000 2.432 152 C HA 0.132 4.599 4.460 0.011 0.000 0.282 152 C C 2.228 177.265 174.990 0.078 0.000 1.388 152 C CA 0.559 59.632 59.018 0.092 0.000 1.777 152 C CB -0.448 27.312 27.740 0.033 0.000 1.882 152 C HN 0.359 nan 8.230 nan 0.000 0.520 153 Q N 0.527 120.372 119.800 0.075 0.000 2.356 153 Q HA 0.336 4.682 4.340 0.011 0.000 0.205 153 Q C 0.286 176.312 176.000 0.044 0.000 0.901 153 Q CA 0.394 56.224 55.803 0.046 0.000 0.938 153 Q CB 0.243 28.995 28.738 0.024 0.000 1.081 153 Q HN 0.589 nan 8.270 nan 0.000 0.517 154 I N 1.181 121.804 120.570 0.088 0.000 2.307 154 I HA 0.133 4.309 4.170 0.011 0.000 0.289 154 I C -0.038 176.131 176.117 0.087 0.000 1.021 154 I CA -1.050 60.289 61.300 0.065 0.000 1.224 154 I CB 0.390 38.450 38.000 0.101 0.000 1.376 154 I HN -0.058 nan 8.210 nan 0.000 0.470 155 C N 6.655 125.981 119.300 0.043 0.000 2.401 155 C HA 0.435 4.901 4.460 0.011 0.000 0.365 155 C C 0.896 175.912 174.990 0.043 0.000 1.250 155 C CA -0.826 58.221 59.018 0.048 0.000 2.131 155 C CB 0.801 28.559 27.740 0.029 0.000 2.445 155 C HN 0.548 nan 8.230 nan 0.000 0.550 156 L N 3.507 124.761 121.223 0.053 0.000 2.490 156 L HA 0.274 4.621 4.340 0.011 0.000 0.274 156 L C 0.922 177.807 176.870 0.025 0.000 1.201 156 L CA 0.703 55.568 54.840 0.042 0.000 0.869 156 L CB 0.374 42.460 42.059 0.044 0.000 1.123 156 L HN 0.879 nan 8.230 nan 0.000 0.484 157 T N -1.266 113.300 114.554 0.020 0.000 2.924 157 T HA 0.331 4.687 4.350 0.011 0.000 0.291 157 T C 0.739 175.448 174.700 0.015 0.000 1.045 157 T CA -1.076 61.032 62.100 0.013 0.000 1.015 157 T CB 1.870 70.742 68.868 0.007 0.000 1.103 157 T HN 0.516 nan 8.240 nan 0.000 0.496 158 K N 0.871 121.279 120.400 0.012 0.000 2.127 158 K HA -0.172 4.154 4.320 0.011 0.000 0.208 158 K C 2.469 179.079 176.600 0.017 0.000 1.047 158 K CA 1.934 58.228 56.287 0.013 0.000 0.927 158 K CB -0.425 32.082 32.500 0.011 0.000 0.716 158 K HN 0.773 nan 8.250 nan 0.000 0.450 159 S N 0.647 116.359 115.700 0.020 0.000 2.474 159 S HA -0.076 4.400 4.470 0.011 0.000 0.235 159 S C 1.795 176.420 174.600 0.042 0.000 0.997 159 S CA 0.839 59.057 58.200 0.030 0.000 0.949 159 S CB -0.208 63.010 63.200 0.030 0.000 0.766 159 S HN 0.224 nan 8.310 nan 0.000 0.517 160 M N 1.390 121.010 119.600 0.033 0.000 2.618 160 M HA 0.171 4.657 4.480 0.011 0.000 0.240 160 M C 0.246 176.559 176.300 0.021 0.000 1.123 160 M CA 0.017 55.337 55.300 0.034 0.000 1.060 160 M CB -0.411 32.207 32.600 0.029 0.000 1.535 160 M HN 0.168 nan 8.290 nan 0.000 0.507 161 D N 2.089 122.500 120.400 0.017 0.000 2.586 161 D HA -0.109 4.537 4.640 0.011 0.000 0.234 161 D C 0.419 176.725 176.300 0.011 0.000 1.132 161 D CA 1.144 55.145 54.000 0.002 0.000 0.860 161 D CB 0.288 41.094 40.800 0.009 0.000 1.159 161 D HN 0.255 nan 8.370 nan 0.000 0.490 162 N N 1.104 119.786 118.700 -0.030 0.000 2.850 162 N HA -0.204 4.542 4.740 0.011 0.000 0.249 162 N C 0.239 175.808 175.510 0.098 0.000 1.060 162 N CA 0.940 53.997 53.050 0.012 0.000 0.825 162 N CB -1.719 36.822 38.487 0.089 0.000 1.132 162 N HN 0.656 nan 8.380 nan 0.000 0.564 163 M N -0.733 118.888 119.600 0.034 0.000 2.163 163 M HA 0.405 4.891 4.480 0.011 0.000 0.305 163 M C 0.016 176.335 176.300 0.031 0.000 1.166 163 M CA 0.354 55.685 55.300 0.051 0.000 1.132 163 M CB 0.832 33.438 32.600 0.012 0.000 1.413 163 M HN -0.047 nan 8.290 nan 0.000 0.478 164 T N 1.932 116.489 114.554 0.005 0.000 2.856 164 T HA 0.670 5.027 4.350 0.011 0.000 0.283 164 T C -0.547 174.048 174.700 -0.174 0.000 1.008 164 T CA -0.764 61.308 62.100 -0.047 0.000 0.997 164 T CB 1.732 70.597 68.868 -0.006 0.000 0.992 164 T HN 0.704 nan 8.240 nan 0.000 0.454 165 V N 0.885 120.612 119.914 -0.311 0.000 3.001 165 V HA 0.825 4.951 4.120 0.011 0.000 0.314 165 V C -0.632 175.300 176.094 -0.270 0.000 1.099 165 V CA -1.418 60.633 62.300 -0.415 0.000 0.989 165 V CB 2.050 33.461 31.823 -0.686 0.000 1.040 165 V HN 0.869 nan 8.190 nan 0.000 0.434 166 R N 1.660 122.021 120.500 -0.231 0.000 2.637 166 R HA 0.779 5.125 4.340 0.011 0.000 0.291 166 R C -1.434 174.802 176.300 -0.107 0.000 0.963 166 R CA -0.633 55.392 56.100 -0.124 0.000 0.901 166 R CB 2.185 32.427 30.300 -0.097 0.000 1.160 166 R HN 0.770 nan 8.270 nan 0.000 0.457 167 V N 6.339 126.229 119.914 -0.039 0.000 2.389 167 V HA 0.304 4.430 4.120 0.011 0.000 0.264 167 V C -1.837 174.233 176.094 -0.040 0.000 1.049 167 V CA -1.494 60.797 62.300 -0.015 0.000 0.932 167 V CB 0.637 32.463 31.823 0.006 0.000 1.011 167 V HN 0.801 nan 8.190 nan 0.000 0.475 168 P HA 0.249 nan 4.420 nan 0.000 0.276 168 P C -0.265 177.051 177.300 0.027 0.000 1.244 168 P CA -0.616 62.437 63.100 -0.078 0.000 0.801 168 P CB 0.783 32.348 31.700 -0.225 0.000 1.006 169 E N 0.041 120.285 120.200 0.073 0.000 2.404 169 E HA 0.238 4.594 4.350 0.011 0.000 0.261 169 E C 0.035 176.744 176.600 0.182 0.000 1.074 169 E CA -0.653 55.813 56.400 0.109 0.000 0.917 169 E CB -0.047 29.720 29.700 0.111 0.000 0.965 169 E HN 0.475 nan 8.360 nan 0.000 0.433 170 T N -0.798 113.817 114.554 0.103 0.000 2.847 170 T HA 0.073 4.429 4.350 0.011 0.000 0.279 170 T C 0.982 175.572 174.700 -0.183 0.000 0.984 170 T CA -0.407 61.724 62.100 0.050 0.000 0.988 170 T CB 1.534 70.407 68.868 0.009 0.000 1.040 170 T HN 0.426 nan 8.240 nan 0.000 0.528 171 V N 1.320 120.953 119.914 -0.467 0.000 2.490 171 V HA -0.057 4.069 4.120 0.011 0.000 0.250 171 V C 2.775 178.621 176.094 -0.413 0.000 1.061 171 V CA 2.514 64.269 62.300 -0.908 0.000 1.064 171 V CB -1.417 29.983 31.823 -0.705 0.000 0.670 171 V HN 1.068 nan 8.190 nan 0.000 0.461 172 A N -0.466 122.225 122.820 -0.215 0.000 1.898 172 A HA -0.211 4.115 4.320 0.011 0.000 0.216 172 A C 1.960 179.489 177.584 -0.092 0.000 1.181 172 A CA 1.839 53.803 52.037 -0.121 0.000 0.620 172 A CB -0.682 18.275 19.000 -0.071 0.000 0.819 172 A HN 0.623 nan 8.150 nan 0.000 0.442 173 D N 0.353 120.707 120.400 -0.077 0.000 2.123 173 D HA -0.100 4.546 4.640 0.011 0.000 0.196 173 D C 2.152 178.431 176.300 -0.035 0.000 0.992 173 D CA 1.621 55.600 54.000 -0.035 0.000 0.833 173 D CB -0.483 40.316 40.800 -0.002 0.000 0.954 173 D HN 0.439 nan 8.370 nan 0.000 0.455 174 A N 0.701 123.479 122.820 -0.071 0.000 2.067 174 A HA -0.129 4.197 4.320 0.011 0.000 0.219 174 A C 1.510 179.073 177.584 -0.035 0.000 1.158 174 A CA 0.312 52.334 52.037 -0.024 0.000 0.661 174 A CB -0.369 18.631 19.000 -0.001 0.000 0.801 174 A HN 0.072 nan 8.150 nan 0.000 0.452 175 R N 0.134 120.588 120.500 -0.076 0.000 2.442 175 R HA 0.208 4.554 4.340 0.011 0.000 0.291 175 R C 0.508 176.792 176.300 -0.026 0.000 1.069 175 R CA 0.116 56.183 56.100 -0.056 0.000 1.022 175 R CB 0.298 30.554 30.300 -0.073 0.000 0.976 175 R HN 0.513 nan 8.270 nan 0.000 0.443 176 Q N 0.990 120.783 119.800 -0.012 0.000 2.394 176 Q HA 0.092 4.439 4.340 0.011 0.000 0.218 176 Q C -0.286 175.710 176.000 -0.007 0.000 0.907 176 Q CA 0.478 56.278 55.803 -0.006 0.000 0.919 176 Q CB 0.871 29.610 28.738 0.003 0.000 1.051 176 Q HN 0.750 nan 8.270 nan 0.000 0.538 177 S N -0.963 114.733 115.700 -0.008 0.000 2.570 177 S HA 0.508 4.984 4.470 0.011 0.000 0.270 177 S C -0.711 173.883 174.600 -0.010 0.000 1.149 177 S CA -0.927 57.269 58.200 -0.008 0.000 0.837 177 S CB 1.102 64.300 63.200 -0.003 0.000 1.124 177 S HN 0.126 nan 8.310 nan 0.000 0.465 178 I N 2.192 122.756 120.570 -0.009 0.000 2.575 178 I HA 0.230 4.407 4.170 0.011 0.000 0.285 178 I C 0.050 176.164 176.117 -0.004 0.000 1.085 178 I CA -0.167 61.127 61.300 -0.009 0.000 1.403 178 I CB 0.422 38.416 38.000 -0.009 0.000 1.409 178 I HN 0.609 nan 8.210 nan 0.000 0.557 179 D N 4.509 124.908 120.400 -0.002 0.000 2.348 179 D HA 0.201 4.847 4.640 0.011 0.000 0.249 179 D C -0.339 175.962 176.300 0.002 0.000 1.110 179 D CA -0.332 53.669 54.000 0.002 0.000 0.967 179 D CB 1.473 42.276 40.800 0.004 0.000 1.139 179 D HN 0.038 nan 8.370 nan 0.000 0.466 180 V N 1.056 120.972 119.914 0.004 0.000 2.529 180 V HA 0.269 4.395 4.120 0.011 0.000 0.292 180 V C 1.164 177.261 176.094 0.005 0.000 1.028 180 V CA -0.120 62.182 62.300 0.004 0.000 1.074 180 V CB 0.597 32.423 31.823 0.005 0.000 0.958 180 V HN 0.555 nan 8.190 nan 0.000 0.481 181 G N 4.532 113.335 108.800 0.004 0.000 2.390 181 G HA2 0.541 4.507 3.960 0.011 0.000 0.270 181 G HA3 0.541 4.507 3.960 0.011 0.000 0.270 181 G C -0.454 174.450 174.900 0.007 0.000 1.211 181 G CA -0.533 44.570 45.100 0.005 0.000 0.842 181 G HN 0.713 nan 8.290 nan 0.000 0.519 182 K N 1.988 122.393 120.400 0.008 0.000 2.578 182 K HA 0.265 4.591 4.320 0.011 0.000 0.250 182 K C 0.800 177.406 176.600 0.010 0.000 0.955 182 K CA -0.608 55.685 56.287 0.010 0.000 0.825 182 K CB 1.862 34.369 32.500 0.012 0.000 1.151 182 K HN 0.444 nan 8.250 nan 0.000 0.432 183 T N -0.119 114.440 114.554 0.010 0.000 2.788 183 T HA -0.119 4.238 4.350 0.011 0.000 0.268 183 T C 0.823 175.530 174.700 0.011 0.000 1.044 183 T CA 1.201 63.306 62.100 0.009 0.000 1.139 183 T CB -0.065 68.808 68.868 0.009 0.000 0.867 183 T HN 0.722 nan 8.240 nan 0.000 0.454 184 S N -0.846 114.862 115.700 0.013 0.000 2.611 184 S HA 0.736 5.213 4.470 0.011 0.000 0.268 184 S C -1.392 173.220 174.600 0.020 0.000 1.156 184 S CA -0.794 57.415 58.200 0.016 0.000 0.817 184 S CB 1.560 64.770 63.200 0.016 0.000 1.122 184 S HN 0.425 nan 8.310 nan 0.000 0.466 185 A N 0.507 123.341 122.820 0.024 0.000 2.322 185 A HA 0.924 5.250 4.320 0.011 0.000 0.327 185 A C -0.649 176.958 177.584 0.039 0.000 1.134 185 A CA -0.759 51.297 52.037 0.030 0.000 0.831 185 A CB 0.970 19.989 19.000 0.032 0.000 1.288 185 A HN 0.889 nan 8.150 nan 0.000 0.472 186 E N 0.634 120.862 120.200 0.047 0.000 2.343 186 E HA 0.304 4.660 4.350 0.011 0.000 0.278 186 E C -1.654 174.997 176.600 0.084 0.000 0.910 186 E CA -0.878 55.560 56.400 0.063 0.000 0.757 186 E CB 1.897 31.628 29.700 0.052 0.000 1.218 186 E HN 0.587 nan 8.360 nan 0.000 0.435 187 N N 2.800 121.579 118.700 0.131 0.000 2.976 187 N HA 0.180 4.926 4.740 0.011 0.000 0.255 187 N C 0.393 176.007 175.510 0.173 0.000 1.312 187 N CA -0.025 53.128 53.050 0.172 0.000 0.897 187 N CB 0.831 39.489 38.487 0.285 0.000 1.184 187 N HN 0.422 nan 8.380 nan 0.000 0.497 188 L N 0.320 121.599 121.223 0.094 0.000 2.633 188 L HA -0.105 4.241 4.340 0.011 0.000 0.235 188 L C 1.920 178.788 176.870 -0.005 0.000 1.163 188 L CA 0.596 55.469 54.840 0.056 0.000 0.859 188 L CB -0.617 41.462 42.059 0.035 0.000 0.973 188 L HN 0.512 nan 8.230 nan 0.000 0.451 189 Y N 0.668 120.849 120.300 -0.199 0.000 2.283 189 Y HA -0.269 4.287 4.550 0.011 0.000 0.285 189 Y C 1.288 176.831 175.900 -0.595 0.000 1.176 189 Y CA 1.383 59.216 58.100 -0.445 0.000 1.229 189 Y CB 0.020 38.087 38.460 -0.655 0.000 0.975 189 Y HN 0.094 nan 8.280 nan 0.000 0.537 190 F N 0.693 120.608 119.950 -0.058 0.000 2.837 190 F HA 0.248 4.782 4.527 0.011 0.000 0.298 190 F C 0.828 176.586 175.800 -0.070 0.000 1.161 190 F CA -0.577 57.357 58.000 -0.110 0.000 1.353 190 F CB -0.638 38.347 39.000 -0.026 0.000 0.951 190 F HN 0.013 nan 8.300 nan 0.000 0.508 191 Q N 0.000 119.815 119.800 0.025 0.000 2.315 191 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 191 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 191 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481