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 2uyg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 0.000 176.475 176.300 0.291 0.000 1.140 1 M CA 0.000 55.400 55.300 0.167 0.000 0.988 1 M CB 0.000 32.698 32.600 0.163 0.000 1.302 2 V N 2.134 122.203 119.914 0.258 0.000 2.715 2 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 2 V C -1.880 174.199 176.094 -0.026 0.000 1.054 2 V CA -0.636 61.763 62.300 0.166 0.000 0.928 2 V CB 2.131 34.008 31.823 0.090 0.000 1.007 2 V HN 0.815 nan 8.190 nan 0.000 0.437 3 L N 6.052 127.085 121.223 -0.317 0.000 2.272 3 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 3 L C -0.775 175.919 176.870 -0.294 0.000 1.032 3 L CA -0.619 53.849 54.840 -0.620 0.000 0.810 3 L CB 1.404 42.860 42.059 -1.005 0.000 1.205 3 L HN 0.698 nan 8.230 nan 0.000 0.422 4 I N 6.432 126.853 120.570 -0.247 0.000 2.328 4 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 4 I C -0.567 175.334 176.117 -0.359 0.000 1.012 4 I CA -0.400 60.787 61.300 -0.188 0.000 1.195 4 I CB 1.369 39.350 38.000 -0.031 0.000 1.350 4 I HN 0.413 nan 8.210 nan 0.000 0.464 5 L N 6.689 127.763 121.223 -0.248 0.000 2.341 5 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 5 L C -0.797 176.003 176.870 -0.116 0.000 1.005 5 L CA -0.575 54.156 54.840 -0.183 0.000 0.818 5 L CB 1.835 43.866 42.059 -0.047 0.000 1.259 5 L HN 0.560 nan 8.230 nan 0.000 0.418 6 N N 0.976 119.617 118.700 -0.097 0.000 2.258 6 N HA 0.636 5.375 4.740 -0.000 0.000 0.299 6 N C -0.085 175.458 175.510 0.055 0.000 1.047 6 N CA -0.463 52.570 53.050 -0.027 0.000 0.814 6 N CB 2.222 40.656 38.487 -0.088 0.000 1.413 6 N HN 0.659 nan 8.380 nan 0.000 0.478 7 G N 0.592 109.420 108.800 0.048 0.000 2.583 7 G HA2 0.468 4.428 3.960 -0.000 0.000 0.280 7 G HA3 0.468 4.428 3.960 -0.000 0.000 0.280 7 G C -2.572 172.349 174.900 0.035 0.000 1.376 7 G CA -1.476 43.646 45.100 0.036 0.000 1.043 7 G HN 0.287 nan 8.290 nan 0.000 0.538 8 P HA 0.021 nan 4.420 nan 0.000 0.266 8 P C 0.025 177.328 177.300 0.005 0.000 1.186 8 P CA 0.371 63.472 63.100 0.002 0.000 0.767 8 P CB 0.341 32.034 31.700 -0.013 0.000 0.820 9 N N -0.120 118.578 118.700 -0.004 0.000 2.955 9 N HA -0.193 4.546 4.740 -0.000 0.000 0.230 9 N C 0.729 176.214 175.510 -0.042 0.000 0.891 9 N CA 0.989 54.026 53.050 -0.023 0.000 1.002 9 N CB -1.706 36.763 38.487 -0.030 0.000 1.063 9 N HN 0.371 nan 8.380 nan 0.000 0.601 10 L N 1.550 122.769 121.223 -0.007 0.000 2.418 10 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 10 L C 2.067 178.952 176.870 0.025 0.000 1.125 10 L CA 0.851 55.691 54.840 -0.001 0.000 0.835 10 L CB -0.306 41.788 42.059 0.058 0.000 0.953 10 L HN 0.286 nan 8.230 nan 0.000 0.454 11 N N 0.903 119.626 118.700 0.038 0.000 2.348 11 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 11 N C 1.331 176.850 175.510 0.015 0.000 1.019 11 N CA 1.334 54.412 53.050 0.046 0.000 0.880 11 N CB -0.320 38.201 38.487 0.058 0.000 0.965 11 N HN 0.385 nan 8.380 nan 0.000 0.437 12 L N -0.114 121.100 121.223 -0.014 0.000 2.628 12 L HA 0.238 4.578 4.340 -0.000 0.000 0.229 12 L C 0.161 177.005 176.870 -0.044 0.000 1.137 12 L CA -0.559 54.265 54.840 -0.026 0.000 0.909 12 L CB -0.136 41.903 42.059 -0.032 0.000 1.137 12 L HN 0.049 nan 8.230 nan 0.000 0.470 13 L N 0.871 122.063 121.223 -0.052 0.000 2.543 13 L HA 0.157 4.497 4.340 -0.000 0.000 0.285 13 L C 1.253 178.121 176.870 -0.003 0.000 1.236 13 L CA 1.695 56.507 54.840 -0.045 0.000 0.871 13 L CB 0.186 42.236 42.059 -0.014 0.000 1.121 13 L HN 0.370 nan 8.230 nan 0.000 0.501 14 G N 3.535 112.348 108.800 0.021 0.000 3.349 14 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.202 14 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.202 14 G C 1.385 176.304 174.900 0.032 0.000 1.588 14 G CA 0.130 45.246 45.100 0.028 0.000 1.198 14 G HN 0.476 nan 8.290 nan 0.000 0.588 15 R N 1.485 121.996 120.500 0.019 0.000 2.153 15 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 15 R C 1.574 177.893 176.300 0.032 0.000 1.072 15 R CA 0.863 56.976 56.100 0.022 0.000 0.990 15 R CB -0.072 30.235 30.300 0.013 0.000 0.889 15 R HN 0.626 nan 8.270 nan 0.000 0.452 16 R N 1.794 122.308 120.500 0.024 0.000 2.272 16 R HA 0.083 4.423 4.340 -0.000 0.000 0.334 16 R C -0.848 175.536 176.300 0.140 0.000 1.117 16 R CA -0.205 55.919 56.100 0.040 0.000 0.966 16 R CB 0.516 30.792 30.300 -0.040 0.000 1.049 16 R HN -0.167 nan 8.270 nan 0.000 0.477 17 E N 2.146 122.432 120.200 0.144 0.000 8.961 17 E HA -0.148 4.202 4.350 -0.000 0.000 0.470 17 E C -2.312 174.356 176.600 0.113 0.000 1.290 17 E CA 0.893 57.385 56.400 0.152 0.000 2.247 17 E CB -0.299 29.540 29.700 0.232 0.000 1.017 17 E HN 0.633 nan 8.360 nan 0.000 0.265 18 P HA 0.203 nan 4.420 nan 0.000 0.220 18 P C 0.683 178.015 177.300 0.052 0.000 1.115 18 P CA 0.368 63.506 63.100 0.062 0.000 0.942 18 P CB 0.428 32.153 31.700 0.041 0.000 0.888 19 E N 0.014 120.231 120.200 0.028 0.000 2.110 19 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 19 E C 2.183 178.755 176.600 -0.047 0.000 0.950 19 E CA 0.448 56.847 56.400 -0.001 0.000 0.840 19 E CB -0.794 28.900 29.700 -0.009 0.000 0.809 19 E HN -0.188 nan 8.360 nan 0.000 0.465 20 V N 1.016 120.876 119.914 -0.089 0.000 2.222 20 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 20 V C 2.215 178.068 176.094 -0.401 0.000 1.060 20 V CA 2.288 64.422 62.300 -0.277 0.000 1.027 20 V CB -0.726 30.886 31.823 -0.352 0.000 0.644 20 V HN 0.269 nan 8.190 nan 0.000 0.448 21 Y N -0.193 120.131 120.300 0.039 0.000 2.266 21 Y HA 0.465 5.015 4.550 -0.000 0.000 0.294 21 Y C 1.395 177.332 175.900 0.061 0.000 1.127 21 Y CA 1.020 59.154 58.100 0.056 0.000 1.140 21 Y CB 0.003 38.499 38.460 0.060 0.000 1.071 21 Y HN 0.496 nan 8.280 nan 0.000 0.525 22 G N -0.149 108.761 108.800 0.183 0.000 2.371 22 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.663 22 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.663 22 G C -0.011 174.958 174.900 0.114 0.000 1.311 22 G CA -0.381 44.795 45.100 0.128 0.000 0.985 22 G HN 0.187 nan 8.290 nan 0.000 0.566 23 R N -0.806 119.742 120.500 0.080 0.000 2.312 23 R HA 0.175 4.515 4.340 -0.000 0.000 0.205 23 R C 1.197 177.524 176.300 0.044 0.000 0.904 23 R CA 0.909 57.043 56.100 0.057 0.000 1.052 23 R CB -0.164 30.160 30.300 0.040 0.000 1.014 23 R HN 1.010 nan 8.270 nan 0.000 0.503 24 T N 2.150 116.735 114.554 0.052 0.000 2.834 24 T HA 0.091 4.441 4.350 -0.000 0.000 0.298 24 T C 0.510 175.218 174.700 0.013 0.000 0.966 24 T CA -0.142 61.972 62.100 0.024 0.000 1.141 24 T CB 1.066 69.947 68.868 0.022 0.000 0.905 24 T HN 0.394 nan 8.240 nan 0.000 0.535 25 T N 3.268 117.811 114.554 -0.017 0.000 2.788 25 T HA 0.316 4.666 4.350 -0.000 0.000 0.280 25 T C 1.349 176.023 174.700 -0.043 0.000 0.984 25 T CA -0.906 61.181 62.100 -0.022 0.000 0.972 25 T CB 0.757 69.607 68.868 -0.030 0.000 1.039 25 T HN 0.460 nan 8.240 nan 0.000 0.530 26 L N 0.630 121.839 121.223 -0.023 0.000 2.017 26 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 26 L C 2.823 179.613 176.870 -0.133 0.000 1.073 26 L CA 1.804 56.637 54.840 -0.011 0.000 0.745 26 L CB -1.047 41.059 42.059 0.080 0.000 0.894 26 L HN 0.863 nan 8.230 nan 0.000 0.432 27 E N -0.497 119.631 120.200 -0.119 0.000 2.086 27 E HA -0.330 4.020 4.350 -0.000 0.000 0.205 27 E C 2.051 178.503 176.600 -0.246 0.000 1.027 27 E CA 2.166 58.459 56.400 -0.179 0.000 0.830 27 E CB -0.162 29.472 29.700 -0.111 0.000 0.751 27 E HN 0.618 nan 8.360 nan 0.000 0.456 28 E N 0.520 120.604 120.200 -0.192 0.000 2.107 28 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 28 E C 2.206 178.635 176.600 -0.284 0.000 0.982 28 E CA 0.288 56.562 56.400 -0.209 0.000 0.809 28 E CB -0.009 29.607 29.700 -0.140 0.000 0.756 28 E HN 0.188 nan 8.360 nan 0.000 0.459 29 L N 1.354 122.415 121.223 -0.271 0.000 2.012 29 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 29 L C 2.247 178.790 176.870 -0.545 0.000 1.073 29 L CA 1.725 56.370 54.840 -0.324 0.000 0.748 29 L CB -0.371 41.551 42.059 -0.230 0.000 0.891 29 L HN 0.257 nan 8.230 nan 0.000 0.431 30 E N -0.040 119.616 120.200 -0.907 0.000 2.077 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 30 E C 2.114 178.361 176.600 -0.588 0.000 0.989 30 E CA 1.171 56.847 56.400 -1.206 0.000 0.800 30 E CB -0.370 28.556 29.700 -1.290 0.000 0.746 30 E HN 0.539 nan 8.360 nan 0.000 0.452 31 A N 1.597 124.144 122.820 -0.455 0.000 1.908 31 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 31 A C 2.216 179.556 177.584 -0.406 0.000 1.181 31 A CA 1.092 52.926 52.037 -0.338 0.000 0.627 31 A CB -0.470 18.369 19.000 -0.268 0.000 0.818 31 A HN 0.142 nan 8.150 nan 0.000 0.445 32 L N -0.280 120.627 121.223 -0.528 0.000 2.046 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 32 L C 2.651 178.973 176.870 -0.913 0.000 1.077 32 L CA 1.585 55.884 54.840 -0.903 0.000 0.747 32 L CB -1.327 40.113 42.059 -1.032 0.000 0.896 32 L HN 0.544 nan 8.230 nan 0.000 0.432 33 C N -0.501 118.560 119.300 -0.399 0.000 2.435 33 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 33 C C 2.668 177.686 174.990 0.045 0.000 1.321 33 C CA 0.635 59.694 59.018 0.068 0.000 1.752 33 C CB -0.862 27.030 27.740 0.255 0.000 1.959 33 C HN 0.640 nan 8.230 nan 0.000 0.500 34 E N 2.034 122.176 120.200 -0.096 0.000 2.072 34 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 34 E C 2.125 178.706 176.600 -0.032 0.000 0.985 34 E CA 1.724 58.096 56.400 -0.046 0.000 0.801 34 E CB -0.261 29.383 29.700 -0.093 0.000 0.750 34 E HN 0.559 nan 8.360 nan 0.000 0.452 35 A N 0.863 123.606 122.820 -0.129 0.000 1.898 35 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 35 A C 1.902 179.514 177.584 0.047 0.000 1.183 35 A CA 0.834 52.811 52.037 -0.099 0.000 0.622 35 A CB -0.988 17.884 19.000 -0.213 0.000 0.824 35 A HN 0.448 nan 8.150 nan 0.000 0.444 36 W N 0.290 121.596 121.300 0.009 0.000 2.342 36 W HA -0.111 4.550 4.660 0.000 0.000 0.297 36 W C 2.449 178.984 176.519 0.026 0.000 1.213 36 W CA 0.841 58.199 57.345 0.022 0.000 1.251 36 W CB -1.459 28.025 29.460 0.039 0.000 1.136 36 W HN 0.407 nan 8.180 nan 0.000 0.526 37 G N 0.034 109.010 108.800 0.292 0.000 2.421 37 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 37 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 37 G C 1.793 176.765 174.900 0.121 0.000 1.171 37 G CA 1.944 47.153 45.100 0.180 0.000 0.775 37 G HN 0.264 nan 8.290 nan 0.000 0.543 38 A N 1.750 124.629 122.820 0.098 0.000 1.873 38 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 38 A C 2.212 179.830 177.584 0.057 0.000 1.186 38 A CA 1.899 53.972 52.037 0.060 0.000 0.616 38 A CB -0.539 18.482 19.000 0.035 0.000 0.823 38 A HN 0.546 nan 8.150 nan 0.000 0.442 39 E N -0.438 119.806 120.200 0.073 0.000 2.233 39 E HA -0.210 4.139 4.350 -0.000 0.000 0.199 39 E C 1.284 177.912 176.600 0.048 0.000 1.004 39 E CA 1.588 58.023 56.400 0.058 0.000 0.819 39 E CB -0.334 29.412 29.700 0.077 0.000 0.738 39 E HN 0.547 nan 8.360 nan 0.000 0.478 40 L N -0.792 120.467 121.223 0.059 0.000 3.122 40 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 40 L C 0.894 177.787 176.870 0.038 0.000 1.222 40 L CA 0.853 55.722 54.840 0.049 0.000 1.028 40 L CB 0.726 42.823 42.059 0.063 0.000 1.386 40 L HN 0.223 nan 8.230 nan 0.000 0.578 41 G N 0.517 109.339 108.800 0.037 0.000 2.143 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 41 G C -0.322 174.598 174.900 0.032 0.000 0.981 41 G CA 0.421 45.537 45.100 0.027 0.000 0.665 41 G HN 0.276 nan 8.290 nan 0.000 0.528 42 L N 1.624 122.877 121.223 0.049 0.000 2.319 42 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 42 L C 1.050 177.965 176.870 0.075 0.000 1.005 42 L CA -0.287 54.589 54.840 0.061 0.000 0.828 42 L CB 1.226 43.327 42.059 0.070 0.000 1.227 42 L HN 0.310 nan 8.230 nan 0.000 0.415 43 G N 3.265 112.110 108.800 0.074 0.000 2.441 43 G HA2 0.491 4.451 3.960 -0.000 0.000 0.243 43 G HA3 0.491 4.451 3.960 -0.000 0.000 0.243 43 G C -0.578 174.396 174.900 0.123 0.000 1.281 43 G CA -0.045 45.107 45.100 0.087 0.000 0.854 43 G HN 0.679 nan 8.290 nan 0.000 0.560 44 V N 0.257 120.246 119.914 0.124 0.000 2.789 44 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 44 V C -0.209 175.968 176.094 0.138 0.000 1.073 44 V CA -1.095 61.289 62.300 0.140 0.000 0.921 44 V CB 1.329 33.243 31.823 0.151 0.000 1.009 44 V HN 1.093 nan 8.190 nan 0.000 0.426 45 V N 4.526 124.510 119.914 0.116 0.000 2.628 45 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 45 V C -1.341 174.755 176.094 0.003 0.000 1.045 45 V CA -0.699 61.642 62.300 0.069 0.000 0.905 45 V CB 1.711 33.602 31.823 0.112 0.000 0.997 45 V HN 1.079 nan 8.190 nan 0.000 0.436 46 F N 6.173 126.040 119.950 -0.138 0.000 2.507 46 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 46 F C -0.066 175.624 175.800 -0.183 0.000 1.136 46 F CA -0.515 57.406 58.000 -0.132 0.000 0.930 46 F CB 1.407 40.359 39.000 -0.080 0.000 1.166 46 F HN 0.575 nan 8.300 nan 0.000 0.436 47 R N 4.248 124.512 120.500 -0.393 0.000 2.725 47 R HA 0.425 4.765 4.340 -0.000 0.000 0.277 47 R C -1.532 174.622 176.300 -0.243 0.000 0.987 47 R CA -1.089 54.786 56.100 -0.374 0.000 0.901 47 R CB 2.479 32.211 30.300 -0.947 0.000 1.207 47 R HN 0.551 nan 8.270 nan 0.000 0.463 48 Q N 1.448 121.278 119.800 0.051 0.000 2.397 48 Q HA 0.472 4.812 4.340 -0.000 0.000 0.275 48 Q C -1.611 174.594 176.000 0.341 0.000 1.090 48 Q CA -0.317 55.581 55.803 0.160 0.000 0.809 48 Q CB 2.928 31.745 28.738 0.132 0.000 1.362 48 Q HN 0.679 nan 8.270 nan 0.000 0.431 49 T N 1.611 116.341 114.554 0.295 0.000 2.894 49 T HA 0.425 4.775 4.350 -0.000 0.000 0.309 49 T C -0.311 174.464 174.700 0.126 0.000 1.208 49 T CA -0.430 61.802 62.100 0.220 0.000 1.016 49 T CB 0.985 69.906 68.868 0.089 0.000 1.192 49 T HN 0.598 nan 8.240 nan 0.000 0.491 50 N N 1.426 120.197 118.700 0.118 0.000 2.336 50 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 50 N C -0.916 174.502 175.510 -0.153 0.000 1.113 50 N CA 0.316 53.344 53.050 -0.038 0.000 0.858 50 N CB 0.206 38.620 38.487 -0.121 0.000 0.970 50 N HN 0.563 nan 8.380 nan 0.000 0.471 51 Y N 0.860 121.116 120.300 -0.074 0.000 2.331 51 Y HA 0.149 4.698 4.550 -0.000 0.000 0.338 51 Y C 1.595 177.418 175.900 -0.128 0.000 0.976 51 Y CA -0.754 57.288 58.100 -0.098 0.000 1.137 51 Y CB 1.696 40.075 38.460 -0.135 0.000 1.172 51 Y HN -0.037 nan 8.280 nan 0.000 0.478 52 E N 2.751 122.965 120.200 0.024 0.000 2.049 52 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 52 E C 2.113 178.686 176.600 -0.044 0.000 1.007 52 E CA 1.795 58.174 56.400 -0.035 0.000 0.809 52 E CB -0.174 29.497 29.700 -0.049 0.000 0.749 52 E HN 1.057 nan 8.360 nan 0.000 0.450 53 G N 0.411 109.202 108.800 -0.015 0.000 2.440 53 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 53 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 53 G C 1.535 176.324 174.900 -0.184 0.000 1.154 53 G CA 1.070 46.127 45.100 -0.070 0.000 0.767 53 G HN 0.296 nan 8.290 nan 0.000 0.552 54 Q N 0.062 119.708 119.800 -0.258 0.000 2.084 54 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 54 Q C 2.422 178.012 176.000 -0.682 0.000 0.978 54 Q CA 0.975 56.424 55.803 -0.591 0.000 0.844 54 Q CB -0.537 27.778 28.738 -0.706 0.000 0.898 54 Q HN 0.461 nan 8.270 nan 0.000 0.426 55 L N -0.324 120.704 121.223 -0.325 0.000 2.017 55 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 55 L C 2.241 179.090 176.870 -0.035 0.000 1.073 55 L CA 1.328 56.112 54.840 -0.093 0.000 0.745 55 L CB -0.328 41.715 42.059 -0.027 0.000 0.894 55 L HN 0.374 nan 8.230 nan 0.000 0.432 56 I N -0.307 120.219 120.570 -0.073 0.000 2.163 56 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 56 I C 2.514 178.621 176.117 -0.017 0.000 1.085 56 I CA 1.469 62.750 61.300 -0.033 0.000 1.347 56 I CB -0.298 37.678 38.000 -0.041 0.000 1.044 56 I HN 0.327 nan 8.210 nan 0.000 0.408 57 E N -0.022 120.120 120.200 -0.097 0.000 2.058 57 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 57 E C 2.095 178.739 176.600 0.075 0.000 0.997 57 E CA 1.478 57.839 56.400 -0.064 0.000 0.801 57 E CB -0.261 29.334 29.700 -0.175 0.000 0.746 57 E HN 0.544 nan 8.360 nan 0.000 0.450 58 W N 0.813 122.114 121.300 0.001 0.000 2.342 58 W HA -0.145 4.515 4.660 -0.000 0.000 0.297 58 W C 2.434 178.954 176.519 0.001 0.000 1.213 58 W CA 0.984 58.327 57.345 -0.004 0.000 1.251 58 W CB -1.252 28.188 29.460 -0.033 0.000 1.136 58 W HN 0.034 nan 8.180 nan 0.000 0.526 59 V N 0.758 120.804 119.914 0.221 0.000 2.358 59 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 59 V C 1.974 178.158 176.094 0.149 0.000 1.047 59 V CA 2.164 64.548 62.300 0.141 0.000 1.035 59 V CB -0.502 31.371 31.823 0.083 0.000 0.658 59 V HN 0.179 nan 8.190 nan 0.000 0.452 60 Q N -0.516 119.367 119.800 0.137 0.000 2.234 60 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 60 Q C 2.181 178.309 176.000 0.213 0.000 0.980 60 Q CA 2.153 58.048 55.803 0.153 0.000 0.869 60 Q CB -0.067 28.733 28.738 0.103 0.000 0.912 60 Q HN 0.686 nan 8.270 nan 0.000 0.436 61 Q N -1.319 118.595 119.800 0.190 0.000 2.281 61 Q HA 0.201 4.540 4.340 -0.000 0.000 0.215 61 Q C 1.575 177.660 176.000 0.142 0.000 0.867 61 Q CA 0.411 56.295 55.803 0.135 0.000 0.940 61 Q CB 0.393 29.222 28.738 0.151 0.000 1.111 61 Q HN 0.349 nan 8.270 nan 0.000 0.513 62 A N 0.286 123.245 122.820 0.232 0.000 1.917 62 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 62 A C 1.710 179.484 177.584 0.316 0.000 1.182 62 A CA 2.104 54.332 52.037 0.319 0.000 0.633 62 A CB -0.965 18.163 19.000 0.213 0.000 0.819 62 A HN 0.744 nan 8.150 nan 0.000 0.448 63 H N -2.072 117.093 119.070 0.159 0.000 2.389 63 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 63 H C 1.988 177.354 175.328 0.063 0.000 1.081 63 H CA 1.404 57.515 56.048 0.106 0.000 1.345 63 H CB -0.375 29.431 29.762 0.074 0.000 1.393 63 H HN 0.528 nan 8.280 nan 0.000 0.520 64 Q N 0.313 119.757 119.800 -0.592 0.000 2.172 64 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 64 Q C 1.375 177.267 176.000 -0.180 0.000 0.964 64 Q CA 1.264 56.807 55.803 -0.434 0.000 0.855 64 Q CB 0.193 28.674 28.738 -0.428 0.000 0.918 64 Q HN 0.668 nan 8.270 nan 0.000 0.444 65 E N -1.290 118.842 120.200 -0.113 0.000 2.463 65 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 65 E C 0.741 177.142 176.600 -0.333 0.000 1.083 65 E CA 0.337 56.648 56.400 -0.149 0.000 0.872 65 E CB 0.309 29.984 29.700 -0.042 0.000 0.966 65 E HN 0.517 nan 8.360 nan 0.000 0.491 66 G N 0.521 109.185 108.800 -0.226 0.000 2.258 66 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 66 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 66 G C 0.148 174.920 174.900 -0.213 0.000 1.006 66 G CA -0.228 44.727 45.100 -0.242 0.000 0.620 66 G HN 0.219 nan 8.290 nan 0.000 0.511 67 F N 0.271 120.231 119.950 0.016 0.000 2.595 67 F HA 0.417 4.944 4.527 -0.000 0.000 0.359 67 F C 1.640 177.465 175.800 0.040 0.000 1.147 67 F CA 0.742 58.757 58.000 0.024 0.000 1.341 67 F CB 0.635 39.647 39.000 0.020 0.000 1.104 67 F HN 0.085 nan 8.300 nan 0.000 0.603 68 L N 1.222 122.572 121.223 0.212 0.000 2.590 68 L HA 0.549 4.888 4.340 -0.000 0.000 0.227 68 L C 0.361 177.301 176.870 0.115 0.000 1.099 68 L CA 0.421 55.337 54.840 0.127 0.000 0.872 68 L CB 0.018 42.124 42.059 0.078 0.000 1.088 68 L HN 0.712 nan 8.230 nan 0.000 0.479 69 A N -0.346 122.553 122.820 0.133 0.000 2.540 69 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 69 A C -1.624 175.987 177.584 0.046 0.000 1.083 69 A CA -0.538 51.550 52.037 0.085 0.000 0.650 69 A CB 0.915 19.956 19.000 0.069 0.000 1.292 69 A HN 0.014 nan 8.150 nan 0.000 0.435 70 I N 0.659 121.240 120.570 0.018 0.000 2.498 70 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 70 I C -0.953 175.148 176.117 -0.027 0.000 1.032 70 I CA -1.016 60.264 61.300 -0.034 0.000 1.073 70 I CB 2.102 40.087 38.000 -0.025 0.000 1.251 70 I HN 0.343 nan 8.210 nan 0.000 0.426 71 V N 6.684 126.570 119.914 -0.047 0.000 2.394 71 V HA 0.447 4.567 4.120 -0.000 0.000 0.282 71 V C -0.506 175.531 176.094 -0.095 0.000 1.031 71 V CA -0.590 61.673 62.300 -0.061 0.000 0.881 71 V CB 1.792 33.604 31.823 -0.018 0.000 0.982 71 V HN 0.443 nan 8.190 nan 0.000 0.451 72 L N 5.025 126.171 121.223 -0.129 0.000 2.404 72 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 72 L C -0.627 176.150 176.870 -0.154 0.000 0.980 72 L CA -0.136 54.637 54.840 -0.113 0.000 0.836 72 L CB 1.811 43.825 42.059 -0.075 0.000 1.238 72 L HN 0.557 nan 8.230 nan 0.000 0.408 73 N N 6.309 124.949 118.700 -0.100 0.000 2.678 73 N HA 0.445 5.185 4.740 -0.000 0.000 0.231 73 N C -2.125 173.399 175.510 0.023 0.000 1.038 73 N CA -2.251 50.778 53.050 -0.035 0.000 0.932 73 N CB 1.510 40.038 38.487 0.068 0.000 1.176 73 N HN 0.393 nan 8.380 nan 0.000 0.511 74 P HA 0.071 nan 4.420 nan 0.000 0.231 74 P C 0.717 178.003 177.300 -0.024 0.000 1.158 74 P CA 0.592 63.676 63.100 -0.026 0.000 0.763 74 P CB -0.022 31.627 31.700 -0.086 0.000 0.805 75 G N 0.235 109.057 108.800 0.037 0.000 2.569 75 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.259 75 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.259 75 G C 1.113 175.980 174.900 -0.055 0.000 1.263 75 G CA 0.078 45.195 45.100 0.028 0.000 0.928 75 G HN 0.319 nan 8.290 nan 0.000 0.572 76 A N -0.699 122.123 122.820 0.004 0.000 2.172 76 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 76 A C 2.524 180.055 177.584 -0.089 0.000 1.154 76 A CA 1.876 53.941 52.037 0.046 0.000 0.701 76 A CB -0.364 18.803 19.000 0.279 0.000 0.789 76 A HN 1.006 nan 8.150 nan 0.000 0.465 77 L N -0.046 121.021 121.223 -0.260 0.000 2.450 77 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 77 L C 2.830 179.387 176.870 -0.522 0.000 1.149 77 L CA 1.478 55.942 54.840 -0.627 0.000 0.816 77 L CB -0.843 40.943 42.059 -0.455 0.000 0.932 77 L HN 0.636 nan 8.230 nan 0.000 0.449 78 T N -2.682 111.593 114.554 -0.466 0.000 2.881 78 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 78 T C 1.630 176.092 174.700 -0.397 0.000 1.068 78 T CA 1.071 62.917 62.100 -0.424 0.000 1.131 78 T CB -0.300 68.383 68.868 -0.308 0.000 0.871 78 T HN 0.431 nan 8.240 nan 0.000 0.479 79 H N -0.248 118.833 119.070 0.019 0.000 2.539 79 H HA 0.223 4.779 4.556 -0.000 0.000 0.269 79 H C 0.958 176.429 175.328 0.237 0.000 0.980 79 H CA 0.785 56.924 56.048 0.152 0.000 1.152 79 H CB -0.244 29.755 29.762 0.395 0.000 1.407 79 H HN 0.877 nan 8.280 nan 0.000 0.564 80 Y N -2.767 117.474 120.300 -0.097 0.000 2.673 80 Y HA 0.332 4.882 4.550 -0.000 0.000 0.289 80 Y C 0.515 176.273 175.900 -0.236 0.000 0.975 80 Y CA -0.364 57.645 58.100 -0.151 0.000 1.163 80 Y CB 0.164 38.612 38.460 -0.020 0.000 1.425 80 Y HN -0.040 nan 8.280 nan 0.000 0.588 81 S N 1.530 116.914 115.700 -0.526 0.000 3.072 81 S HA 0.206 4.676 4.470 -0.000 0.000 0.306 81 S C 0.289 174.759 174.600 -0.215 0.000 1.207 81 S CA -0.438 57.549 58.200 -0.355 0.000 1.008 81 S CB -0.697 62.263 63.200 -0.399 0.000 1.390 81 S HN 0.472 nan 8.310 nan 0.000 0.523 82 Y N 2.819 123.104 120.300 -0.025 0.000 2.421 82 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 82 Y C 2.495 178.384 175.900 -0.018 0.000 1.136 82 Y CA 0.858 58.951 58.100 -0.011 0.000 1.255 82 Y CB -0.222 38.251 38.460 0.020 0.000 0.991 82 Y HN 0.799 nan 8.280 nan 0.000 0.552 83 A N 0.261 123.150 122.820 0.114 0.000 1.908 83 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 83 A C 2.234 179.826 177.584 0.014 0.000 1.181 83 A CA 1.495 53.563 52.037 0.052 0.000 0.627 83 A CB -0.948 18.069 19.000 0.028 0.000 0.818 83 A HN 0.520 nan 8.150 nan 0.000 0.445 84 L N -0.591 120.614 121.223 -0.031 0.000 2.046 84 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 84 L C 2.551 179.409 176.870 -0.020 0.000 1.077 84 L CA 1.454 56.268 54.840 -0.044 0.000 0.747 84 L CB -0.310 41.691 42.059 -0.098 0.000 0.896 84 L HN 0.555 nan 8.230 nan 0.000 0.432 85 L N -0.216 121.000 121.223 -0.011 0.000 1.990 85 L HA -0.321 4.019 4.340 -0.000 0.000 0.213 85 L C 2.064 178.958 176.870 0.041 0.000 1.072 85 L CA 2.195 57.049 54.840 0.023 0.000 0.755 85 L CB -0.558 41.551 42.059 0.084 0.000 0.889 85 L HN 0.339 nan 8.230 nan 0.000 0.432 86 D N 0.004 120.438 120.400 0.057 0.000 2.178 86 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 86 D C 2.207 178.525 176.300 0.029 0.000 0.980 86 D CA 1.302 55.329 54.000 0.044 0.000 0.842 86 D CB 0.030 40.858 40.800 0.047 0.000 0.948 86 D HN 0.498 nan 8.370 nan 0.000 0.472 87 A N 0.905 123.740 122.820 0.025 0.000 1.877 87 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 87 A C 2.276 179.876 177.584 0.027 0.000 1.186 87 A CA 1.608 53.660 52.037 0.025 0.000 0.620 87 A CB -0.771 18.241 19.000 0.020 0.000 0.822 87 A HN 0.371 nan 8.150 nan 0.000 0.443 88 I N -2.217 118.364 120.570 0.019 0.000 2.315 88 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 88 I C 2.127 178.252 176.117 0.014 0.000 1.117 88 I CA 1.626 62.936 61.300 0.017 0.000 1.404 88 I CB -0.274 37.730 38.000 0.006 0.000 1.071 88 I HN 0.064 nan 8.210 nan 0.000 0.419 89 R N 1.252 121.761 120.500 0.015 0.000 2.115 89 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 89 R C 2.198 178.501 176.300 0.005 0.000 1.111 89 R CA 1.262 57.369 56.100 0.011 0.000 0.976 89 R CB -0.742 29.569 30.300 0.017 0.000 0.870 89 R HN 0.593 nan 8.270 nan 0.000 0.445 90 A N 1.235 124.060 122.820 0.010 0.000 2.239 90 A HA -0.105 4.215 4.320 -0.000 0.000 0.209 90 A C 0.625 178.200 177.584 -0.015 0.000 1.171 90 A CA 0.556 52.595 52.037 0.005 0.000 0.768 90 A CB -0.117 18.894 19.000 0.018 0.000 0.790 90 A HN 0.353 nan 8.150 nan 0.000 0.478 91 Q N -1.940 117.846 119.800 -0.023 0.000 2.433 91 Q HA 0.606 4.946 4.340 -0.000 0.000 0.279 91 Q C -2.588 173.360 176.000 -0.088 0.000 1.105 91 Q CA -1.740 54.017 55.803 -0.077 0.000 0.815 91 Q CB 0.947 29.683 28.738 -0.004 0.000 1.403 91 Q HN 0.019 nan 8.270 nan 0.000 0.435 92 P HA 0.111 nan 4.420 nan 0.000 0.240 92 P C -0.345 176.939 177.300 -0.027 0.000 1.190 92 P CA 0.326 63.369 63.100 -0.095 0.000 0.781 92 P CB 0.445 32.060 31.700 -0.142 0.000 0.931 93 L N 2.642 123.868 121.223 0.005 0.000 2.397 93 L HA 0.304 4.644 4.340 -0.000 0.000 0.271 93 L C -1.906 174.988 176.870 0.040 0.000 1.148 93 L CA -2.325 52.541 54.840 0.044 0.000 0.825 93 L CB -0.367 41.743 42.059 0.085 0.000 1.117 93 L HN -0.136 nan 8.230 nan 0.000 0.456 94 P HA 0.070 nan 4.420 nan 0.000 0.268 94 P C -0.867 176.466 177.300 0.054 0.000 1.204 94 P CA -0.059 63.077 63.100 0.059 0.000 0.768 94 P CB 1.152 32.906 31.700 0.090 0.000 0.842 95 V N 4.228 124.163 119.914 0.035 0.000 2.487 95 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 95 V C 0.262 176.351 176.094 -0.009 0.000 1.028 95 V CA -0.772 61.534 62.300 0.010 0.000 0.860 95 V CB 2.225 34.046 31.823 -0.004 0.000 0.991 95 V HN 0.258 nan 8.190 nan 0.000 0.427 96 V N 3.948 123.848 119.914 -0.022 0.000 2.370 96 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 96 V C 0.104 176.123 176.094 -0.124 0.000 1.023 96 V CA -0.544 61.718 62.300 -0.064 0.000 0.857 96 V CB 1.532 33.337 31.823 -0.031 0.000 0.985 96 V HN 0.966 nan 8.190 nan 0.000 0.443 97 E N 3.708 123.814 120.200 -0.157 0.000 2.249 97 E HA 0.635 4.984 4.350 -0.000 0.000 0.280 97 E C -1.478 174.900 176.600 -0.369 0.000 1.016 97 E CA -0.324 55.932 56.400 -0.241 0.000 0.830 97 E CB 1.785 31.376 29.700 -0.182 0.000 1.081 97 E HN 0.479 nan 8.360 nan 0.000 0.395 98 V N 5.034 124.610 119.914 -0.563 0.000 2.808 98 V HA 0.341 4.461 4.120 -0.000 0.000 0.308 98 V C -1.257 174.363 176.094 -0.791 0.000 1.099 98 V CA -0.780 61.160 62.300 -0.599 0.000 0.920 98 V CB 2.165 33.612 31.823 -0.627 0.000 1.014 98 V HN 0.727 nan 8.190 nan 0.000 0.425 99 H N 4.849 123.878 119.070 -0.068 0.000 2.771 99 H HA 0.470 5.025 4.556 -0.000 0.000 0.361 99 H C 0.534 175.911 175.328 0.082 0.000 1.108 99 H CA -0.631 55.429 56.048 0.021 0.000 1.201 99 H CB 2.292 32.067 29.762 0.021 0.000 1.681 99 H HN 0.442 nan 8.280 nan 0.000 0.534 100 L N 1.101 122.511 121.223 0.311 0.000 2.012 100 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 100 L C 1.337 178.297 176.870 0.150 0.000 1.073 100 L CA 1.739 56.761 54.840 0.303 0.000 0.748 100 L CB -0.123 42.181 42.059 0.410 0.000 0.891 100 L HN 0.614 nan 8.230 nan 0.000 0.431 101 T N -3.254 111.359 114.554 0.098 0.000 2.927 101 T HA 0.169 4.519 4.350 -0.000 0.000 0.281 101 T C 0.084 174.744 174.700 -0.065 0.000 0.998 101 T CA -0.832 61.234 62.100 -0.057 0.000 1.019 101 T CB 1.361 70.115 68.868 -0.190 0.000 1.061 101 T HN -0.033 nan 8.240 nan 0.000 0.518 102 N N 1.477 120.106 118.700 -0.118 0.000 2.415 102 N HA 0.132 4.872 4.740 -0.000 0.000 0.250 102 N C 1.134 176.584 175.510 -0.101 0.000 1.127 102 N CA -0.513 52.480 53.050 -0.094 0.000 0.945 102 N CB -0.243 38.182 38.487 -0.103 0.000 1.196 102 N HN 0.675 nan 8.380 nan 0.000 0.499 103 L N 2.757 123.902 121.223 -0.130 0.000 2.187 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 103 L C 0.843 177.476 176.870 -0.395 0.000 1.100 103 L CA 1.137 55.793 54.840 -0.308 0.000 0.765 103 L CB -0.404 41.415 42.059 -0.400 0.000 0.904 103 L HN 0.622 nan 8.230 nan 0.000 0.437 104 H N -0.856 118.142 119.070 -0.120 0.000 2.547 104 H HA 0.173 4.729 4.556 -0.000 0.000 0.266 104 H C 1.400 176.663 175.328 -0.109 0.000 0.988 104 H CA 0.621 56.606 56.048 -0.106 0.000 1.147 104 H CB 0.140 29.858 29.762 -0.074 0.000 1.365 104 H HN 0.264 nan 8.280 nan 0.000 0.589 105 A N 0.156 122.946 122.820 -0.049 0.000 2.594 105 A HA 0.371 4.691 4.320 -0.000 0.000 0.287 105 A C 0.824 178.341 177.584 -0.111 0.000 1.227 105 A CA -0.351 51.647 52.037 -0.065 0.000 0.952 105 A CB 0.302 19.265 19.000 -0.062 0.000 1.161 105 A HN 0.186 nan 8.150 nan 0.000 0.524 106 R N -0.458 119.944 120.500 -0.163 0.000 3.416 106 R HA 0.472 4.812 4.340 -0.000 0.000 0.236 106 R C -0.834 175.328 176.300 -0.231 0.000 1.576 106 R CA -0.964 55.018 56.100 -0.196 0.000 1.011 106 R CB 0.175 30.330 30.300 -0.242 0.000 1.670 106 R HN 0.275 nan 8.270 nan 0.000 0.519 107 E N 1.580 121.590 120.200 -0.316 0.000 2.418 107 E HA -0.086 4.264 4.350 -0.000 0.000 0.261 107 E C 0.499 176.895 176.600 -0.341 0.000 1.070 107 E CA 0.196 56.423 56.400 -0.288 0.000 0.931 107 E CB 0.555 30.087 29.700 -0.281 0.000 0.954 107 E HN 0.512 nan 8.360 nan 0.000 0.439 108 E N 1.703 121.808 120.200 -0.158 0.000 2.171 108 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 108 E C 1.512 178.017 176.600 -0.157 0.000 0.997 108 E CA 1.383 57.707 56.400 -0.126 0.000 0.810 108 E CB -0.150 29.526 29.700 -0.039 0.000 0.738 108 E HN 0.687 nan 8.360 nan 0.000 0.467 109 F N 0.177 120.029 119.950 -0.163 0.000 2.234 109 F HA 0.018 4.544 4.527 -0.000 0.000 0.299 109 F C 1.931 177.511 175.800 -0.367 0.000 1.087 109 F CA 0.616 58.499 58.000 -0.195 0.000 1.340 109 F CB -0.449 38.471 39.000 -0.133 0.000 1.031 109 F HN -0.174 nan 8.300 nan 0.000 0.500 110 R N 0.861 120.691 120.500 -1.117 0.000 2.293 110 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 110 R C 1.909 177.777 176.300 -0.720 0.000 1.091 110 R CA 0.970 56.328 56.100 -1.236 0.000 1.004 110 R CB -0.448 29.276 30.300 -0.960 0.000 0.865 110 R HN 0.452 nan 8.270 nan 0.000 0.469 111 R N 0.199 120.430 120.500 -0.447 0.000 2.236 111 R HA -0.017 4.322 4.340 -0.000 0.000 0.208 111 R C 0.796 177.032 176.300 -0.106 0.000 1.036 111 R CA 0.412 56.308 56.100 -0.341 0.000 1.001 111 R CB -0.087 30.105 30.300 -0.179 0.000 0.896 111 R HN 0.261 nan 8.270 nan 0.000 0.464 112 H N 0.025 119.009 119.070 -0.143 0.000 2.476 112 H HA 0.302 4.858 4.556 -0.000 0.000 0.328 112 H C -1.421 173.981 175.328 0.123 0.000 1.073 112 H CA -0.455 55.599 56.048 0.009 0.000 1.229 112 H CB 1.762 31.545 29.762 0.034 0.000 1.432 112 H HN -0.195 nan 8.280 nan 0.000 0.477 113 S N 4.113 119.761 115.700 -0.086 0.000 2.456 113 S HA 0.243 4.713 4.470 -0.000 0.000 0.316 113 S C 1.271 175.712 174.600 -0.265 0.000 1.089 113 S CA -0.306 57.830 58.200 -0.106 0.000 1.101 113 S CB 0.425 63.630 63.200 0.008 0.000 0.995 113 S HN 0.618 nan 8.310 nan 0.000 0.468 114 V N 3.503 123.196 119.914 -0.368 0.000 3.129 114 V HA 0.064 4.184 4.120 -0.000 0.000 0.259 114 V C 1.795 177.788 176.094 -0.168 0.000 1.116 114 V CA 1.725 63.822 62.300 -0.339 0.000 1.127 114 V CB -1.243 30.161 31.823 -0.698 0.000 0.742 114 V HN 0.925 nan 8.190 nan 0.000 0.474 115 T N -1.841 112.632 114.554 -0.135 0.000 3.014 115 T HA 0.242 4.591 4.350 -0.000 0.000 0.263 115 T C 2.071 176.750 174.700 -0.036 0.000 1.078 115 T CA 1.052 63.109 62.100 -0.072 0.000 1.135 115 T CB -0.260 68.562 68.868 -0.077 0.000 0.895 115 T HN 0.744 nan 8.240 nan 0.000 0.480 116 A N 3.148 125.951 122.820 -0.029 0.000 1.917 116 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 116 A C 0.397 177.979 177.584 -0.002 0.000 1.182 116 A CA 1.460 53.493 52.037 -0.006 0.000 0.633 116 A CB -1.756 17.255 19.000 0.018 0.000 0.819 116 A HN 0.472 nan 8.150 nan 0.000 0.448 117 P HA -0.070 nan 4.420 nan 0.000 0.219 117 P C 1.232 178.538 177.300 0.010 0.000 1.146 117 P CA 1.720 64.829 63.100 0.015 0.000 0.808 117 P CB -0.020 31.699 31.700 0.032 0.000 0.779 118 A N -2.334 120.491 122.820 0.007 0.000 2.308 118 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 118 A C 0.900 178.483 177.584 -0.002 0.000 1.216 118 A CA 0.008 52.049 52.037 0.007 0.000 0.864 118 A CB -0.804 18.204 19.000 0.012 0.000 0.902 118 A HN 0.164 nan 8.150 nan 0.000 0.499 119 C N -0.268 119.024 119.300 -0.012 0.000 2.534 119 C HA 0.317 4.777 4.460 -0.000 0.000 0.385 119 C C 1.967 176.940 174.990 -0.029 0.000 1.264 119 C CA -0.756 58.248 59.018 -0.024 0.000 2.342 119 C CB 0.496 28.211 27.740 -0.042 0.000 2.564 119 C HN 0.554 nan 8.230 nan 0.000 0.603 120 R N 0.851 121.333 120.500 -0.031 0.000 2.073 120 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 120 R C 0.963 177.192 176.300 -0.118 0.000 1.134 120 R CA 1.386 57.457 56.100 -0.048 0.000 0.952 120 R CB -0.594 29.698 30.300 -0.014 0.000 0.850 120 R HN 0.979 nan 8.270 nan 0.000 0.433 121 G N -0.970 107.740 108.800 -0.151 0.000 2.619 121 G HA2 0.503 4.463 3.960 -0.000 0.000 0.305 121 G HA3 0.503 4.463 3.960 -0.000 0.000 0.305 121 G C -1.675 173.148 174.900 -0.129 0.000 1.330 121 G CA -0.592 44.414 45.100 -0.156 0.000 0.789 121 G HN 0.121 nan 8.290 nan 0.000 0.487 122 I N -0.237 120.271 120.570 -0.102 0.000 2.619 122 I HA 0.744 4.914 4.170 -0.000 0.000 0.292 122 I C -1.306 174.783 176.117 -0.047 0.000 1.100 122 I CA -1.186 60.067 61.300 -0.080 0.000 1.043 122 I CB 2.164 40.156 38.000 -0.014 0.000 1.239 122 I HN 0.636 nan 8.210 nan 0.000 0.420 123 V N 6.931 126.811 119.914 -0.057 0.000 2.531 123 V HA 0.900 5.020 4.120 -0.000 0.000 0.301 123 V C -1.054 175.077 176.094 0.062 0.000 1.034 123 V CA 0.283 62.617 62.300 0.058 0.000 0.865 123 V CB 1.803 33.667 31.823 0.068 0.000 0.995 123 V HN 0.914 nan 8.190 nan 0.000 0.424 124 S N 3.618 119.382 115.700 0.106 0.000 2.537 124 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 124 S C 0.394 174.772 174.600 -0.371 0.000 1.142 124 S CA -0.009 58.190 58.200 -0.002 0.000 0.870 124 S CB 1.451 64.738 63.200 0.146 0.000 1.112 124 S HN 2.406 nan 8.310 nan 0.000 0.466 125 G N 0.515 109.119 108.800 -0.327 0.000 2.238 125 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 125 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 125 G C 0.076 174.701 174.900 -0.458 0.000 0.996 125 G CA -0.049 44.762 45.100 -0.482 0.000 0.632 125 G HN 0.796 nan 8.290 nan 0.000 0.503 126 F N 2.619 122.609 119.950 0.066 0.000 2.663 126 F HA 0.462 4.989 4.527 -0.000 0.000 0.299 126 F C 1.971 177.836 175.800 0.110 0.000 1.143 126 F CA 0.579 58.619 58.000 0.066 0.000 1.387 126 F CB 0.054 39.078 39.000 0.040 0.000 1.019 126 F HN 0.671 nan 8.300 nan 0.000 0.523 127 G N 1.730 110.676 108.800 0.243 0.000 2.581 127 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.291 127 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.291 127 G C -1.518 173.601 174.900 0.365 0.000 1.277 127 G CA -0.124 45.135 45.100 0.266 0.000 0.959 127 G HN 0.231 nan 8.290 nan 0.000 0.554 128 P HA -0.053 nan 4.420 nan 0.000 0.217 128 P C 2.226 179.850 177.300 0.540 0.000 1.148 128 P CA 1.497 64.862 63.100 0.442 0.000 0.834 128 P CB -0.112 31.817 31.700 0.382 0.000 0.783 129 L N -1.287 120.152 121.223 0.360 0.000 2.265 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 129 L C 2.274 179.187 176.870 0.071 0.000 1.117 129 L CA 1.162 56.057 54.840 0.092 0.000 0.782 129 L CB -0.841 41.254 42.059 0.061 0.000 0.914 129 L HN 0.010 nan 8.230 nan 0.000 0.441 130 S N -1.017 114.858 115.700 0.291 0.000 2.387 130 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 130 S C 1.772 176.402 174.600 0.050 0.000 1.035 130 S CA 1.413 59.745 58.200 0.221 0.000 1.014 130 S CB -0.334 62.994 63.200 0.214 0.000 0.836 130 S HN 0.389 nan 8.310 nan 0.000 0.466 131 Y N 1.502 121.857 120.300 0.090 0.000 2.220 131 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 131 Y C 2.459 178.346 175.900 -0.021 0.000 1.129 131 Y CA 0.862 59.029 58.100 0.112 0.000 1.161 131 Y CB -0.248 38.393 38.460 0.302 0.000 0.997 131 Y HN 0.072 nan 8.280 nan 0.000 0.522 132 K N 0.679 120.978 120.400 -0.169 0.000 2.063 132 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 132 K C 1.860 178.258 176.600 -0.336 0.000 1.048 132 K CA 1.336 57.242 56.287 -0.635 0.000 0.928 132 K CB -0.489 31.102 32.500 -1.515 0.000 0.713 132 K HN 0.348 nan 8.250 nan 0.000 0.442 133 L N 0.155 121.221 121.223 -0.262 0.000 2.083 133 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 133 L C 2.630 179.453 176.870 -0.079 0.000 1.083 133 L CA 1.245 55.968 54.840 -0.194 0.000 0.752 133 L CB -0.673 41.243 42.059 -0.239 0.000 0.899 133 L HN 0.204 nan 8.230 nan 0.000 0.433 134 A N 0.268 123.060 122.820 -0.048 0.000 1.930 134 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 134 A C 2.277 179.908 177.584 0.078 0.000 1.175 134 A CA 1.120 53.168 52.037 0.019 0.000 0.627 134 A CB -0.518 18.464 19.000 -0.030 0.000 0.815 134 A HN 0.331 nan 8.150 nan 0.000 0.443 135 L N -0.659 120.591 121.223 0.046 0.000 2.017 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 135 L C 2.617 179.497 176.870 0.017 0.000 1.073 135 L CA 1.455 56.328 54.840 0.055 0.000 0.745 135 L CB -0.651 41.462 42.059 0.091 0.000 0.894 135 L HN 0.366 nan 8.230 nan 0.000 0.432 136 V N -0.861 119.038 119.914 -0.024 0.000 2.392 136 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 136 V C 2.351 178.444 176.094 -0.001 0.000 1.059 136 V CA 1.844 64.125 62.300 -0.033 0.000 1.051 136 V CB -0.490 31.291 31.823 -0.070 0.000 0.658 136 V HN 0.517 nan 8.190 nan 0.000 0.455 137 Y N 0.247 120.511 120.300 -0.060 0.000 2.114 137 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 137 Y C 2.191 178.077 175.900 -0.024 0.000 1.143 137 Y CA 2.253 60.327 58.100 -0.044 0.000 1.135 137 Y CB -0.504 37.928 38.460 -0.047 0.000 0.980 137 Y HN 0.261 nan 8.280 nan 0.000 0.499 138 L N 0.581 121.697 121.223 -0.179 0.000 2.042 138 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 138 L C 2.747 179.503 176.870 -0.191 0.000 1.076 138 L CA 1.961 56.672 54.840 -0.216 0.000 0.749 138 L CB -2.026 40.031 42.059 -0.004 0.000 0.893 138 L HN 0.435 nan 8.230 nan 0.000 0.432 139 A N -0.904 121.849 122.820 -0.112 0.000 1.908 139 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 139 A C 2.355 179.874 177.584 -0.109 0.000 1.181 139 A CA 1.841 53.832 52.037 -0.076 0.000 0.627 139 A CB -0.534 18.444 19.000 -0.037 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.445 140 E N -0.721 119.387 120.200 -0.153 0.000 2.152 140 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 140 E C 0.129 176.616 176.600 -0.189 0.000 0.983 140 E CA 1.084 57.396 56.400 -0.147 0.000 0.818 140 E CB 0.044 29.666 29.700 -0.129 0.000 0.758 140 E HN 0.542 nan 8.360 nan 0.000 0.467 141 T N 0.052 114.422 114.554 -0.307 0.000 2.928 141 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 141 T C -0.051 174.553 174.700 -0.159 0.000 1.008 141 T CA 0.066 62.000 62.100 -0.275 0.000 1.057 141 T CB 1.486 70.057 68.868 -0.495 0.000 1.018 141 T HN 0.207 nan 8.240 nan 0.000 0.493 142 L N 0.000 121.159 121.223 -0.107 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502