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 3mtq_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXKRH YIFASHGSFA NGLLNSVELI LGKQPDIHTL CAYVEEEVDL DATA SEQUENCE TQQVEALVAR FPAQDELIVI TDIFAGSVNN EFVRFLSRPH FHLLSGLNLP DATA SEQUENCE LIIDLLISAA EDNTEKLITE ALTNAKESIQ YCNQTIA 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.533 175.510 0.038 0.000 1.280 -5 N CA 0.000 53.087 53.050 0.062 0.000 0.885 -5 N CB 0.000 38.533 38.487 0.077 0.000 1.341 -4 L N 0.651 121.888 121.223 0.023 0.000 2.299 -4 L HA 0.583 4.928 4.340 0.009 0.000 0.268 -4 L C -1.089 175.690 176.870 -0.152 0.000 1.012 -4 L CA -0.976 53.771 54.840 -0.155 0.000 0.816 -4 L CB 1.246 43.092 42.059 -0.356 0.000 1.355 -4 L HN 0.379 nan 8.230 nan 0.000 0.457 -3 Y N -1.323 118.697 120.300 -0.468 0.000 2.545 -3 Y HA 0.788 5.343 4.550 0.008 0.000 0.348 -3 Y C -1.585 173.931 175.900 -0.639 0.000 1.002 -3 Y CA -1.597 56.290 58.100 -0.355 0.000 1.039 -3 Y CB 1.254 39.630 38.460 -0.140 0.000 1.271 -3 Y HN 0.185 nan 8.280 nan 0.000 0.467 -2 F N 1.445 121.502 119.950 0.178 0.000 2.565 -2 F HA 0.343 4.875 4.527 0.009 0.000 0.313 -2 F C -0.127 175.740 175.800 0.112 0.000 1.091 -2 F CA -1.120 56.910 58.000 0.051 0.000 0.915 -2 F CB 2.208 41.207 39.000 -0.002 0.000 1.208 -2 F HN 0.469 nan 8.300 nan 0.000 0.453 -1 Q N 2.533 122.464 119.800 0.218 0.000 2.325 -1 Q HA 0.437 4.782 4.340 0.009 0.000 0.256 -1 Q C 0.346 176.418 176.000 0.120 0.000 1.142 -1 Q CA 0.644 56.537 55.803 0.150 0.000 0.902 -1 Q CB 0.218 29.015 28.738 0.097 0.000 1.350 -1 Q HN 0.941 nan 8.270 nan 0.000 0.449 3 R N 3.042 123.247 120.500 -0.491 0.000 2.407 3 R HA 0.405 4.751 4.340 0.009 0.000 0.303 3 R C -0.588 175.382 176.300 -0.550 0.000 0.981 3 R CA -0.783 55.050 56.100 -0.444 0.000 0.905 3 R CB 1.113 31.202 30.300 -0.352 0.000 1.099 3 R HN 0.503 nan 8.270 nan 0.000 0.459 4 H N 2.243 121.117 119.070 -0.327 0.000 2.572 4 H HA 0.270 4.831 4.556 0.007 0.000 0.359 4 H C -0.955 174.100 175.328 -0.455 0.000 1.134 4 H CA -0.590 55.328 56.048 -0.217 0.000 1.187 4 H CB 1.816 31.471 29.762 -0.179 0.000 1.597 4 H HN 0.460 nan 8.280 nan 0.000 0.524 5 Y N 1.251 121.549 120.300 -0.003 0.000 2.364 5 Y HA 0.367 4.918 4.550 0.001 0.000 0.340 5 Y C 0.214 176.029 175.900 -0.142 0.000 0.975 5 Y CA -0.592 57.441 58.100 -0.112 0.000 1.089 5 Y CB 1.574 39.953 38.460 -0.135 0.000 1.192 5 Y HN 0.380 nan 8.280 nan 0.000 0.454 6 I N 4.698 125.257 120.570 -0.018 0.000 2.389 6 I HA 0.291 4.466 4.170 0.009 0.000 0.288 6 I C -1.231 174.935 176.117 0.083 0.000 0.999 6 I CA -0.751 60.525 61.300 -0.040 0.000 1.129 6 I CB 0.924 38.858 38.000 -0.110 0.000 1.288 6 I HN 0.335 nan 8.210 nan 0.000 0.444 7 F N 4.912 124.838 119.950 -0.039 0.000 2.410 7 F HA 0.641 5.173 4.527 0.008 0.000 0.349 7 F C 0.560 176.292 175.800 -0.114 0.000 1.117 7 F CA -1.455 56.475 58.000 -0.118 0.000 1.104 7 F CB 1.157 40.072 39.000 -0.141 0.000 1.122 7 F HN 0.374 nan 8.300 nan 0.000 0.483 8 A N 2.613 125.450 122.820 0.028 0.000 2.343 8 A HA 0.777 5.102 4.320 0.009 0.000 0.308 8 A C -0.495 177.082 177.584 -0.011 0.000 1.092 8 A CA -0.448 51.608 52.037 0.032 0.000 0.751 8 A CB 1.119 20.178 19.000 0.098 0.000 1.203 8 A HN 0.775 nan 8.150 nan 0.000 0.452 9 S N 1.597 117.302 115.700 0.010 0.000 2.618 9 S HA 0.678 5.153 4.470 0.009 0.000 0.277 9 S C -0.802 173.858 174.600 0.101 0.000 1.138 9 S CA -0.778 57.465 58.200 0.071 0.000 0.844 9 S CB 0.498 63.718 63.200 0.034 0.000 1.127 9 S HN 0.688 nan 8.310 nan 0.000 0.474 10 H N 0.902 120.090 119.070 0.198 0.000 2.803 10 H HA 0.561 5.121 4.556 0.007 0.000 0.330 10 H C 1.421 176.885 175.328 0.227 0.000 1.057 10 H CA 1.713 57.909 56.048 0.247 0.000 1.458 10 H CB 0.037 29.979 29.762 0.300 0.000 1.470 10 H HN 1.310 nan 8.280 nan 0.000 0.560 11 G N 1.571 110.552 108.800 0.300 0.000 2.601 11 G HA2 -0.315 3.650 3.960 0.009 0.000 0.252 11 G HA3 -0.315 3.650 3.960 0.009 0.000 0.252 11 G C 0.884 175.907 174.900 0.204 0.000 1.294 11 G CA 0.155 45.396 45.100 0.235 0.000 0.912 11 G HN 0.976 nan 8.290 nan 0.000 0.574 12 S N -0.665 115.152 115.700 0.196 0.000 2.597 12 S HA 0.323 4.798 4.470 0.009 0.000 0.224 12 S C 1.719 176.463 174.600 0.240 0.000 0.955 12 S CA 1.010 59.315 58.200 0.175 0.000 0.933 12 S CB 0.112 63.390 63.200 0.130 0.000 0.788 12 S HN 1.419 nan 8.310 nan 0.000 0.488 13 F N 3.607 123.610 119.950 0.088 0.000 2.091 13 F HA -0.096 4.435 4.527 0.007 0.000 0.299 13 F C 2.324 178.174 175.800 0.082 0.000 1.103 13 F CA 0.926 58.969 58.000 0.073 0.000 1.228 13 F CB -1.283 37.763 39.000 0.077 0.000 0.984 13 F HN 0.350 nan 8.300 nan 0.000 0.477 14 A N 0.615 123.451 122.820 0.026 0.000 1.908 14 A HA -0.264 4.061 4.320 0.009 0.000 0.218 14 A C 2.053 179.726 177.584 0.149 0.000 1.181 14 A CA 2.040 54.069 52.037 -0.014 0.000 0.627 14 A CB -1.063 17.960 19.000 0.039 0.000 0.818 14 A HN 0.525 nan 8.150 nan 0.000 0.445 15 N N 0.083 118.866 118.700 0.138 0.000 2.120 15 N HA -0.065 4.680 4.740 0.009 0.000 0.188 15 N C 1.792 177.385 175.510 0.138 0.000 1.024 15 N CA 1.472 54.597 53.050 0.126 0.000 0.852 15 N CB -0.754 37.792 38.487 0.097 0.000 1.003 15 N HN 0.462 nan 8.380 nan 0.000 0.424 16 G N 0.715 109.612 108.800 0.162 0.000 2.402 16 G HA2 -0.183 3.782 3.960 0.009 0.000 0.216 16 G HA3 -0.183 3.782 3.960 0.009 0.000 0.216 16 G C 1.497 176.491 174.900 0.157 0.000 1.162 16 G CA 0.485 45.677 45.100 0.153 0.000 0.777 16 G HN 0.253 nan 8.290 nan 0.000 0.539 17 L N 0.258 121.598 121.223 0.196 0.000 2.046 17 L HA 0.069 4.414 4.340 0.009 0.000 0.208 17 L C 2.504 179.463 176.870 0.148 0.000 1.077 17 L CA 1.431 56.349 54.840 0.130 0.000 0.747 17 L CB -0.586 41.475 42.059 0.004 0.000 0.896 17 L HN 0.186 nan 8.230 nan 0.000 0.432 18 L N 0.088 121.462 121.223 0.253 0.000 2.042 18 L HA -0.280 4.065 4.340 0.009 0.000 0.210 18 L C 2.294 179.240 176.870 0.128 0.000 1.076 18 L CA 2.138 57.135 54.840 0.261 0.000 0.749 18 L CB -1.216 40.946 42.059 0.171 0.000 0.893 18 L HN 0.583 nan 8.230 nan 0.000 0.432 19 N N -1.255 117.505 118.700 0.100 0.000 2.069 19 N HA -0.221 4.525 4.740 0.009 0.000 0.191 19 N C 1.765 177.308 175.510 0.056 0.000 1.031 19 N CA 1.679 54.769 53.050 0.066 0.000 0.852 19 N CB 0.028 38.553 38.487 0.062 0.000 1.018 19 N HN 0.457 nan 8.380 nan 0.000 0.423 20 S N 0.362 116.100 115.700 0.062 0.000 2.365 20 S HA -0.123 4.352 4.470 0.009 0.000 0.225 20 S C 2.133 176.755 174.600 0.038 0.000 1.039 20 S CA 1.209 59.435 58.200 0.045 0.000 1.033 20 S CB -0.478 62.748 63.200 0.044 0.000 0.887 20 S HN 0.204 nan 8.310 nan 0.000 0.447 21 V N 1.953 121.900 119.914 0.054 0.000 2.332 21 V HA -0.196 3.929 4.120 0.009 0.000 0.248 21 V C 2.348 178.459 176.094 0.028 0.000 1.055 21 V CA 1.756 64.084 62.300 0.046 0.000 1.038 21 V CB -0.632 31.249 31.823 0.096 0.000 0.651 21 V HN 0.522 nan 8.190 nan 0.000 0.450 22 E N -0.321 119.898 120.200 0.031 0.000 2.152 22 E HA -0.097 4.258 4.350 0.009 0.000 0.192 22 E C 2.176 178.783 176.600 0.011 0.000 0.983 22 E CA 0.757 57.166 56.400 0.015 0.000 0.818 22 E CB -0.107 29.601 29.700 0.012 0.000 0.758 22 E HN 0.508 nan 8.360 nan 0.000 0.467 23 L N 0.483 121.716 121.223 0.016 0.000 2.275 23 L HA -0.128 4.217 4.340 0.009 0.000 0.215 23 L C 2.079 178.954 176.870 0.007 0.000 1.119 23 L CA 0.819 55.666 54.840 0.012 0.000 0.790 23 L CB -0.074 41.994 42.059 0.015 0.000 0.919 23 L HN 0.147 nan 8.230 nan 0.000 0.443 24 I N -1.488 119.086 120.570 0.007 0.000 2.685 24 I HA -0.107 4.068 4.170 0.009 0.000 0.251 24 I C 1.529 177.645 176.117 -0.002 0.000 1.102 24 I CA 0.643 61.944 61.300 0.002 0.000 1.442 24 I CB 0.216 38.217 38.000 0.001 0.000 1.194 24 I HN 0.025 nan 8.210 nan 0.000 0.448 25 L N 0.657 121.878 121.223 -0.003 0.000 2.700 25 L HA 0.413 4.758 4.340 0.009 0.000 0.234 25 L C 0.697 177.562 176.870 -0.008 0.000 1.156 25 L CA -0.186 54.650 54.840 -0.008 0.000 0.946 25 L CB -0.256 41.795 42.059 -0.013 0.000 1.216 25 L HN 0.417 nan 8.230 nan 0.000 0.493 26 G N 0.658 109.455 108.800 -0.005 0.000 2.796 26 G HA2 -0.188 3.777 3.960 0.009 0.000 0.571 26 G HA3 -0.188 3.777 3.960 0.009 0.000 0.571 26 G C -0.510 174.384 174.900 -0.011 0.000 1.370 26 G CA -0.972 44.124 45.100 -0.007 0.000 0.856 26 G HN 0.013 nan 8.290 nan 0.000 0.538 27 K N 0.676 121.068 120.400 -0.013 0.000 2.436 27 K HA 0.228 4.554 4.320 0.009 0.000 0.275 27 K C 0.257 176.839 176.600 -0.030 0.000 0.999 27 K CA 0.348 56.623 56.287 -0.020 0.000 0.980 27 K CB 0.618 33.107 32.500 -0.019 0.000 0.919 27 K HN 0.535 nan 8.250 nan 0.000 0.484 28 Q N 2.905 122.676 119.800 -0.048 0.000 2.771 28 Q HA 0.188 4.533 4.340 0.009 0.000 0.247 28 Q C -1.788 174.151 176.000 -0.101 0.000 0.986 28 Q CA -1.656 54.107 55.803 -0.067 0.000 0.713 28 Q CB 1.390 30.080 28.738 -0.079 0.000 1.241 28 Q HN 0.336 nan 8.270 nan 0.000 0.488 29 P HA -0.068 nan 4.420 nan 0.000 0.223 29 P C 0.062 177.278 177.300 -0.140 0.000 1.151 29 P CA 0.850 63.894 63.100 -0.093 0.000 0.787 29 P CB 0.596 32.276 31.700 -0.033 0.000 0.788 30 D N -0.184 120.165 120.400 -0.084 0.000 2.358 30 D HA 0.187 4.833 4.640 0.009 0.000 0.224 30 D C 0.603 176.874 176.300 -0.048 0.000 1.123 30 D CA 0.104 54.098 54.000 -0.009 0.000 0.833 30 D CB 0.431 41.263 40.800 0.054 0.000 0.946 30 D HN 0.301 nan 8.370 nan 0.000 0.505 31 I N 1.196 121.597 120.570 -0.282 0.000 2.354 31 I HA 0.169 4.344 4.170 0.009 0.000 0.292 31 I C 0.136 175.937 176.117 -0.528 0.000 0.989 31 I CA -0.518 60.550 61.300 -0.387 0.000 1.188 31 I CB 1.337 38.988 38.000 -0.582 0.000 1.342 31 I HN -0.141 nan 8.210 nan 0.000 0.457 32 H N 3.525 122.482 119.070 -0.188 0.000 2.622 32 H HA 0.479 5.040 4.556 0.007 0.000 0.363 32 H C -0.465 174.792 175.328 -0.117 0.000 1.151 32 H CA -0.629 55.377 56.048 -0.071 0.000 1.184 32 H CB 2.406 32.231 29.762 0.105 0.000 1.643 32 H HN 0.535 nan 8.280 nan 0.000 0.531 33 T N 0.153 114.746 114.554 0.065 0.000 2.885 33 T HA 0.548 4.903 4.350 0.009 0.000 0.285 33 T C -0.299 174.462 174.700 0.101 0.000 1.019 33 T CA -1.012 61.126 62.100 0.065 0.000 1.010 33 T CB 1.639 70.543 68.868 0.059 0.000 1.022 33 T HN 0.389 nan 8.240 nan 0.000 0.466 34 L N 2.312 123.599 121.223 0.107 0.000 2.342 34 L HA 0.624 4.969 4.340 0.009 0.000 0.276 34 L C -1.205 175.702 176.870 0.062 0.000 0.997 34 L CA -0.673 54.225 54.840 0.097 0.000 0.838 34 L CB 0.645 42.798 42.059 0.157 0.000 1.224 34 L HN 0.914 nan 8.230 nan 0.000 0.416 35 C N 5.254 124.578 119.300 0.040 0.000 2.239 35 C HA 0.741 5.207 4.460 0.009 0.000 0.323 35 C C 0.900 175.873 174.990 -0.028 0.000 1.205 35 C CA -0.804 58.235 59.018 0.035 0.000 1.584 35 C CB -0.029 27.752 27.740 0.067 0.000 2.201 35 C HN 0.855 nan 8.230 nan 0.000 0.475 36 A N 2.944 125.695 122.820 -0.115 0.000 2.327 36 A HA 0.648 4.974 4.320 0.009 0.000 0.283 36 A C -0.170 177.254 177.584 -0.268 0.000 1.127 36 A CA -0.205 51.595 52.037 -0.394 0.000 0.810 36 A CB -0.096 18.450 19.000 -0.757 0.000 1.066 36 A HN 1.066 nan 8.150 nan 0.000 0.492 37 Y N -0.361 119.965 120.300 0.044 0.000 3.589 37 Y HA -0.226 4.329 4.550 0.008 0.000 0.218 37 Y C 1.063 177.001 175.900 0.063 0.000 1.234 37 Y CA 0.624 58.757 58.100 0.055 0.000 1.576 37 Y CB -2.619 35.886 38.460 0.076 0.000 1.487 37 Y HN 0.833 nan 8.280 nan 0.000 0.616 38 V N -3.871 116.127 119.914 0.140 0.000 3.647 38 V HA 0.672 4.797 4.120 0.009 0.000 0.279 38 V C 0.706 176.851 176.094 0.086 0.000 1.314 38 V CA 0.839 63.206 62.300 0.111 0.000 1.125 38 V CB 0.522 32.399 31.823 0.090 0.000 0.907 38 V HN 0.613 nan 8.190 nan 0.000 0.434 39 E N -0.649 119.604 120.200 0.087 0.000 2.378 39 E HA 0.585 4.940 4.350 0.009 0.000 0.282 39 E C 0.438 177.085 176.600 0.078 0.000 0.910 39 E CA 0.224 56.665 56.400 0.067 0.000 0.816 39 E CB 0.694 30.421 29.700 0.045 0.000 1.359 39 E HN 0.550 nan 8.360 nan 0.000 0.397 40 E N 0.358 120.604 120.200 0.076 0.000 2.219 40 E HA -0.132 4.224 4.350 0.009 0.000 0.198 40 E C 1.961 178.599 176.600 0.063 0.000 0.998 40 E CA 2.434 58.880 56.400 0.078 0.000 0.818 40 E CB -0.888 28.846 29.700 0.056 0.000 0.741 40 E HN 1.176 nan 8.360 nan 0.000 0.477 41 E N -0.194 120.034 120.200 0.047 0.000 2.204 41 E HA 0.172 4.527 4.350 0.009 0.000 0.194 41 E C 1.340 177.959 176.600 0.032 0.000 0.989 41 E CA 0.865 57.285 56.400 0.034 0.000 0.824 41 E CB -0.427 29.288 29.700 0.025 0.000 0.756 41 E HN 0.489 nan 8.360 nan 0.000 0.477 42 V N 2.215 122.151 119.914 0.036 0.000 2.432 42 V HA 0.298 4.423 4.120 0.009 0.000 0.271 42 V C -0.263 175.844 176.094 0.022 0.000 1.046 42 V CA -0.540 61.771 62.300 0.019 0.000 0.945 42 V CB 0.999 32.825 31.823 0.005 0.000 0.992 42 V HN 0.501 nan 8.190 nan 0.000 0.471 43 D N 3.322 123.728 120.400 0.010 0.000 2.351 43 D HA 0.155 4.800 4.640 0.009 0.000 0.251 43 D C 0.763 177.047 176.300 -0.026 0.000 1.137 43 D CA -0.440 53.567 54.000 0.011 0.000 0.879 43 D CB 1.401 42.203 40.800 0.004 0.000 1.181 43 D HN 0.352 nan 8.370 nan 0.000 0.448 44 L N 3.523 124.728 121.223 -0.031 0.000 2.056 44 L HA -0.059 4.286 4.340 0.009 0.000 0.207 44 L C 1.950 178.754 176.870 -0.110 0.000 1.078 44 L CA 1.773 56.546 54.840 -0.112 0.000 0.749 44 L CB -0.883 41.102 42.059 -0.123 0.000 0.901 44 L HN 0.620 nan 8.230 nan 0.000 0.433 45 T N -0.706 113.803 114.554 -0.076 0.000 2.684 45 T HA -0.307 4.048 4.350 0.009 0.000 0.267 45 T C 1.753 176.412 174.700 -0.068 0.000 1.036 45 T CA 1.939 63.988 62.100 -0.084 0.000 1.148 45 T CB -0.250 68.579 68.868 -0.065 0.000 0.863 45 T HN 0.515 nan 8.240 nan 0.000 0.436 46 Q N 0.545 120.315 119.800 -0.049 0.000 2.084 46 Q HA -0.165 4.180 4.340 0.009 0.000 0.202 46 Q C 2.440 178.415 176.000 -0.042 0.000 0.978 46 Q CA 1.481 57.262 55.803 -0.036 0.000 0.844 46 Q CB -0.134 28.588 28.738 -0.026 0.000 0.898 46 Q HN 0.578 nan 8.270 nan 0.000 0.426 47 Q N -0.602 119.163 119.800 -0.058 0.000 2.061 47 Q HA -0.165 4.180 4.340 0.009 0.000 0.204 47 Q C 2.054 178.017 176.000 -0.061 0.000 0.984 47 Q CA 1.954 57.723 55.803 -0.057 0.000 0.846 47 Q CB 0.094 28.785 28.738 -0.078 0.000 0.902 47 Q HN 0.360 nan 8.270 nan 0.000 0.421 48 V N 1.076 120.914 119.914 -0.127 0.000 2.323 48 V HA -0.214 3.911 4.120 0.009 0.000 0.244 48 V C 2.066 178.096 176.094 -0.108 0.000 1.041 48 V CA 1.964 64.124 62.300 -0.234 0.000 1.025 48 V CB -0.515 30.978 31.823 -0.549 0.000 0.656 48 V HN 0.382 nan 8.190 nan 0.000 0.451 49 E N 0.461 120.655 120.200 -0.010 0.000 2.106 49 E HA -0.170 4.185 4.350 0.009 0.000 0.192 49 E C 2.335 178.945 176.600 0.017 0.000 0.984 49 E CA 1.305 57.769 56.400 0.107 0.000 0.806 49 E CB -0.294 29.472 29.700 0.110 0.000 0.750 49 E HN 0.578 nan 8.360 nan 0.000 0.458 50 A N 1.522 124.335 122.820 -0.011 0.000 1.902 50 A HA -0.165 4.160 4.320 0.009 0.000 0.217 50 A C 2.194 179.759 177.584 -0.032 0.000 1.181 50 A CA 1.004 53.026 52.037 -0.024 0.000 0.623 50 A CB -0.507 18.476 19.000 -0.028 0.000 0.818 50 A HN 0.196 nan 8.150 nan 0.000 0.443 51 L N -0.114 121.105 121.223 -0.007 0.000 2.046 51 L HA -0.092 4.253 4.340 0.009 0.000 0.208 51 L C 2.379 179.316 176.870 0.113 0.000 1.077 51 L CA 1.856 56.723 54.840 0.045 0.000 0.747 51 L CB -0.476 41.656 42.059 0.122 0.000 0.896 51 L HN 0.153 nan 8.230 nan 0.000 0.432 52 V N -0.114 119.806 119.914 0.010 0.000 2.427 52 V HA -0.205 3.920 4.120 0.009 0.000 0.248 52 V C 2.705 178.781 176.094 -0.030 0.000 1.051 52 V CA 1.389 63.637 62.300 -0.086 0.000 1.048 52 V CB -1.196 30.185 31.823 -0.737 0.000 0.666 52 V HN 0.577 nan 8.190 nan 0.000 0.456 53 A N -0.208 122.577 122.820 -0.058 0.000 2.067 53 A HA -0.153 4.172 4.320 0.009 0.000 0.219 53 A C 2.331 179.875 177.584 -0.067 0.000 1.158 53 A CA 1.152 53.165 52.037 -0.040 0.000 0.661 53 A CB -0.439 18.547 19.000 -0.024 0.000 0.801 53 A HN 0.505 nan 8.150 nan 0.000 0.452 54 R N -1.627 118.795 120.500 -0.130 0.000 2.189 54 R HA 0.032 4.377 4.340 0.009 0.000 0.218 54 R C -0.511 175.533 176.300 -0.427 0.000 1.074 54 R CA 0.244 56.162 56.100 -0.305 0.000 0.991 54 R CB -0.164 29.856 30.300 -0.467 0.000 0.883 54 R HN 0.493 nan 8.270 nan 0.000 0.457 55 F N 1.714 121.528 119.950 -0.227 0.000 2.412 55 F HA 0.224 4.760 4.527 0.014 0.000 0.348 55 F C -1.683 174.009 175.800 -0.179 0.000 1.102 55 F CA -2.863 54.956 58.000 -0.302 0.000 1.196 55 F CB 0.213 38.977 39.000 -0.392 0.000 1.144 55 F HN -0.228 nan 8.300 nan 0.000 0.541 56 P HA 0.021 nan 4.420 nan 0.000 0.265 56 P C 0.017 177.367 177.300 0.083 0.000 1.193 56 P CA 0.153 63.276 63.100 0.037 0.000 0.765 56 P CB 0.817 32.551 31.700 0.056 0.000 0.823 57 A N 3.646 126.511 122.820 0.074 0.000 2.121 57 A HA -0.190 4.135 4.320 0.009 0.000 0.218 57 A C 1.781 179.469 177.584 0.173 0.000 1.154 57 A CA 1.231 53.325 52.037 0.094 0.000 0.679 57 A CB -0.809 18.223 19.000 0.052 0.000 0.795 57 A HN 0.733 nan 8.150 nan 0.000 0.458 58 Q N -0.822 119.072 119.800 0.156 0.000 2.425 58 Q HA 0.044 4.389 4.340 0.009 0.000 0.204 58 Q C -0.738 175.330 176.000 0.113 0.000 0.933 58 Q CA 0.254 56.165 55.803 0.179 0.000 0.939 58 Q CB 0.006 28.808 28.738 0.107 0.000 1.044 58 Q HN 0.402 nan 8.270 nan 0.000 0.513 59 D N 1.537 122.012 120.400 0.126 0.000 2.326 59 D HA 0.269 4.914 4.640 0.009 0.000 0.251 59 D C -0.835 175.525 176.300 0.100 0.000 1.023 59 D CA -0.504 53.532 54.000 0.060 0.000 0.966 59 D CB 1.241 42.168 40.800 0.211 0.000 1.156 59 D HN 0.088 nan 8.370 nan 0.000 0.494 60 E N 0.299 120.499 120.200 0.000 0.000 2.259 60 E HA 0.325 4.680 4.350 0.009 0.000 0.281 60 E C -0.805 175.772 176.600 -0.038 0.000 1.027 60 E CA -0.653 55.749 56.400 0.004 0.000 0.838 60 E CB 1.285 30.915 29.700 -0.116 0.000 1.066 60 E HN 0.046 nan 8.360 nan 0.000 0.401 61 L N 5.562 126.739 121.223 -0.076 0.000 2.342 61 L HA 0.415 4.760 4.340 0.009 0.000 0.276 61 L C -1.230 175.398 176.870 -0.404 0.000 0.997 61 L CA -0.279 54.380 54.840 -0.300 0.000 0.838 61 L CB 1.039 42.931 42.059 -0.278 0.000 1.224 61 L HN 0.461 nan 8.230 nan 0.000 0.416 62 I N 6.085 126.363 120.570 -0.486 0.000 2.330 62 I HA 0.369 4.544 4.170 0.009 0.000 0.286 62 I C -0.561 175.368 176.117 -0.313 0.000 1.025 62 I CA -0.756 60.293 61.300 -0.419 0.000 1.197 62 I CB 1.494 39.214 38.000 -0.467 0.000 1.358 62 I HN 0.203 nan 8.210 nan 0.000 0.467 63 V N 7.590 127.257 119.914 -0.412 0.000 2.394 63 V HA 0.423 4.548 4.120 0.009 0.000 0.282 63 V C -0.014 175.953 176.094 -0.211 0.000 1.031 63 V CA -0.451 61.623 62.300 -0.378 0.000 0.881 63 V CB 1.562 32.979 31.823 -0.676 0.000 0.982 63 V HN 0.455 nan 8.190 nan 0.000 0.451 64 I N 4.501 125.017 120.570 -0.090 0.000 2.382 64 I HA 0.427 4.602 4.170 0.009 0.000 0.285 64 I C 0.554 176.605 176.117 -0.111 0.000 1.007 64 I CA -0.107 61.155 61.300 -0.063 0.000 1.142 64 I CB 1.893 39.874 38.000 -0.032 0.000 1.289 64 I HN 0.752 nan 8.210 nan 0.000 0.453 65 T N -0.340 114.164 114.554 -0.084 0.000 2.934 65 T HA 0.247 4.603 4.350 0.009 0.000 0.283 65 T C 0.981 175.685 174.700 0.006 0.000 1.005 65 T CA -0.649 61.428 62.100 -0.038 0.000 1.041 65 T CB 1.523 70.418 68.868 0.045 0.000 1.042 65 T HN 0.638 nan 8.240 nan 0.000 0.505 66 D N 0.818 121.247 120.400 0.049 0.000 2.104 66 D HA -0.050 4.595 4.640 0.009 0.000 0.194 66 D C 0.688 177.144 176.300 0.260 0.000 0.994 66 D CA 0.976 55.095 54.000 0.199 0.000 0.830 66 D CB -0.007 41.019 40.800 0.377 0.000 0.959 66 D HN 0.644 nan 8.370 nan 0.000 0.452 67 I N -1.583 119.137 120.570 0.249 0.000 2.743 67 I HA 0.139 4.314 4.170 0.009 0.000 0.292 67 I C -0.108 176.160 176.117 0.252 0.000 1.343 67 I CA -0.977 60.469 61.300 0.243 0.000 1.038 67 I CB 1.653 39.783 38.000 0.217 0.000 1.311 67 I HN -0.178 nan 8.210 nan 0.000 0.426 68 F N 6.311 126.328 119.950 0.112 0.000 2.095 68 F HA -0.109 4.430 4.527 0.020 0.000 0.298 68 F C 2.100 177.967 175.800 0.111 0.000 1.104 68 F CA 2.364 60.426 58.000 0.105 0.000 1.232 68 F CB 0.134 39.180 39.000 0.077 0.000 0.987 68 F HN 0.550 nan 8.300 nan 0.000 0.475 69 A N 0.061 122.996 122.820 0.192 0.000 2.216 69 A HA 0.216 4.541 4.320 0.009 0.000 0.214 69 A C 1.542 179.139 177.584 0.021 0.000 1.160 69 A CA 0.903 52.986 52.037 0.077 0.000 0.725 69 A CB -1.532 17.555 19.000 0.145 0.000 0.784 69 A HN 0.438 nan 8.150 nan 0.000 0.472 70 G N -2.603 106.246 108.800 0.081 0.000 2.511 70 G HA2 0.401 4.366 3.960 0.009 0.000 0.316 70 G HA3 0.401 4.366 3.960 0.009 0.000 0.316 70 G C 0.815 175.815 174.900 0.167 0.000 1.210 70 G CA 0.351 45.568 45.100 0.195 0.000 0.969 70 G HN 0.099 nan 8.290 nan 0.000 0.492 71 S N -1.093 114.757 115.700 0.250 0.000 2.400 71 S HA -0.143 4.332 4.470 0.009 0.000 0.232 71 S C 2.559 177.191 174.600 0.053 0.000 1.025 71 S CA 1.147 59.436 58.200 0.148 0.000 0.993 71 S CB -0.159 63.197 63.200 0.261 0.000 0.808 71 S HN 0.339 nan 8.310 nan 0.000 0.478 72 V N 1.959 121.869 119.914 -0.007 0.000 2.283 72 V HA -0.138 3.987 4.120 0.009 0.000 0.243 72 V C 2.232 178.453 176.094 0.211 0.000 1.039 72 V CA 1.866 64.175 62.300 0.015 0.000 1.016 72 V CB -0.881 30.897 31.823 -0.076 0.000 0.650 72 V HN 0.424 nan 8.190 nan 0.000 0.449 73 N N 0.973 119.784 118.700 0.184 0.000 2.043 73 N HA -0.207 4.539 4.740 0.009 0.000 0.193 73 N C 1.653 177.246 175.510 0.138 0.000 1.037 73 N CA 1.887 55.054 53.050 0.195 0.000 0.851 73 N CB -0.348 38.174 38.487 0.058 0.000 1.027 73 N HN 0.391 nan 8.380 nan 0.000 0.422 74 N N 0.733 119.439 118.700 0.010 0.000 2.132 74 N HA -0.167 4.579 4.740 0.009 0.000 0.191 74 N C 1.240 176.734 175.510 -0.026 0.000 1.015 74 N CA 0.938 53.962 53.050 -0.042 0.000 0.864 74 N CB -0.370 38.085 38.487 -0.054 0.000 1.006 74 N HN 0.419 nan 8.380 nan 0.000 0.430 75 E N -0.427 119.754 120.200 -0.031 0.000 2.204 75 E HA -0.048 4.307 4.350 0.009 0.000 0.194 75 E C 1.492 178.002 176.600 -0.151 0.000 0.989 75 E CA 0.518 56.831 56.400 -0.146 0.000 0.824 75 E CB -0.249 29.296 29.700 -0.260 0.000 0.756 75 E HN 0.444 nan 8.360 nan 0.000 0.477 76 F N -0.248 119.774 119.950 0.120 0.000 2.664 76 F HA -0.030 4.504 4.527 0.013 0.000 0.296 76 F C 2.202 178.100 175.800 0.163 0.000 1.125 76 F CA 0.054 58.242 58.000 0.313 0.000 1.444 76 F CB -0.120 39.122 39.000 0.403 0.000 1.114 76 F HN -0.169 nan 8.300 nan 0.000 0.576 77 V N 1.502 121.519 119.914 0.171 0.000 2.392 77 V HA -0.336 3.789 4.120 0.009 0.000 0.249 77 V C 2.554 178.599 176.094 -0.081 0.000 1.059 77 V CA 2.223 64.569 62.300 0.077 0.000 1.051 77 V CB -0.789 31.044 31.823 0.016 0.000 0.658 77 V HN 0.380 nan 8.190 nan 0.000 0.455 78 R N 0.176 120.504 120.500 -0.287 0.000 2.170 78 R HA -0.196 4.150 4.340 0.009 0.000 0.242 78 R C 1.845 177.801 176.300 -0.574 0.000 1.145 78 R CA 2.189 57.998 56.100 -0.486 0.000 0.984 78 R CB -0.741 29.141 30.300 -0.697 0.000 0.869 78 R HN 0.450 nan 8.270 nan 0.000 0.455 79 F N 1.112 120.861 119.950 -0.336 0.000 2.797 79 F HA 0.242 4.772 4.527 0.005 0.000 0.302 79 F C 1.717 177.204 175.800 -0.521 0.000 1.130 79 F CA -0.149 57.450 58.000 -0.670 0.000 1.387 79 F CB -0.079 38.041 39.000 -1.467 0.000 1.107 79 F HN -0.102 nan 8.300 nan 0.000 0.577 80 L N -0.161 121.039 121.223 -0.039 0.000 2.187 80 L HA -0.224 4.121 4.340 0.009 0.000 0.213 80 L C 2.250 179.152 176.870 0.052 0.000 1.100 80 L CA 1.643 56.559 54.840 0.126 0.000 0.765 80 L CB -0.651 41.477 42.059 0.116 0.000 0.904 80 L HN 0.262 nan 8.230 nan 0.000 0.437 81 S N -1.279 114.411 115.700 -0.016 0.000 2.575 81 S HA -0.013 4.462 4.470 0.009 0.000 0.215 81 S C 0.992 175.574 174.600 -0.029 0.000 0.966 81 S CA -0.423 57.763 58.200 -0.022 0.000 0.911 81 S CB -0.150 63.027 63.200 -0.038 0.000 0.780 81 S HN 0.332 nan 8.310 nan 0.000 0.514 82 R N 2.625 123.111 120.500 -0.024 0.000 2.442 82 R HA 0.267 4.612 4.340 0.009 0.000 0.291 82 R C -2.844 173.443 176.300 -0.022 0.000 1.069 82 R CA -1.576 54.515 56.100 -0.016 0.000 1.022 82 R CB -0.054 30.246 30.300 0.000 0.000 0.976 82 R HN 0.053 nan 8.270 nan 0.000 0.443 83 P HA -0.045 nan 4.420 nan 0.000 0.264 83 P C -1.010 176.137 177.300 -0.256 0.000 1.183 83 P CA 0.697 63.599 63.100 -0.331 0.000 0.763 83 P CB 0.175 31.526 31.700 -0.582 0.000 0.807 84 H N -1.839 117.255 119.070 0.041 0.000 2.958 84 H HA -0.227 4.332 4.556 0.006 0.000 0.274 84 H C -0.153 175.211 175.328 0.059 0.000 1.184 84 H CA -0.162 55.928 56.048 0.070 0.000 1.143 84 H CB -2.296 27.520 29.762 0.091 0.000 1.297 84 H HN 0.342 nan 8.280 nan 0.000 0.356 85 F N 2.634 122.512 119.950 -0.120 0.000 2.420 85 F HA 0.452 4.986 4.527 0.012 0.000 0.342 85 F C 0.151 175.738 175.800 -0.355 0.000 1.113 85 F CA -0.597 57.331 58.000 -0.120 0.000 1.059 85 F CB 0.785 39.760 39.000 -0.041 0.000 1.128 85 F HN 0.085 nan 8.300 nan 0.000 0.475 86 H N 7.141 125.846 119.070 -0.608 0.000 2.689 86 H HA 0.425 4.981 4.556 -0.000 0.000 0.346 86 H C -1.543 173.437 175.328 -0.579 0.000 1.037 86 H CA -0.846 54.969 56.048 -0.388 0.000 1.234 86 H CB 2.270 31.890 29.762 -0.235 0.000 1.572 86 H HN 0.587 nan 8.280 nan 0.000 0.524 87 L N 4.425 125.549 121.223 -0.165 0.000 2.349 87 L HA 0.398 4.743 4.340 0.009 0.000 0.278 87 L C -1.702 175.186 176.870 0.029 0.000 0.996 87 L CA -0.589 54.205 54.840 -0.078 0.000 0.825 87 L CB 1.090 43.262 42.059 0.189 0.000 1.243 87 L HN 0.351 nan 8.230 nan 0.000 0.412 88 L N 3.754 124.979 121.223 0.002 0.000 2.362 88 L HA 0.697 5.042 4.340 0.009 0.000 0.271 88 L C 0.001 176.907 176.870 0.060 0.000 1.002 88 L CA -0.049 54.816 54.840 0.042 0.000 0.818 88 L CB 2.000 44.071 42.059 0.020 0.000 1.298 88 L HN 0.611 nan 8.230 nan 0.000 0.420 89 S N 0.584 116.352 115.700 0.112 0.000 2.536 89 S HA 0.782 5.257 4.470 0.009 0.000 0.298 89 S C 0.152 174.818 174.600 0.110 0.000 1.083 89 S CA 0.114 58.401 58.200 0.146 0.000 0.995 89 S CB 1.405 64.785 63.200 0.301 0.000 1.058 89 S HN 1.098 nan 8.310 nan 0.000 0.488 90 G N 3.188 112.052 108.800 0.107 0.000 2.427 90 G HA2 -0.145 3.821 3.960 0.009 0.000 0.193 90 G HA3 -0.145 3.821 3.960 0.009 0.000 0.193 90 G C -0.199 174.737 174.900 0.059 0.000 1.086 90 G CA -0.481 44.679 45.100 0.099 0.000 0.818 90 G HN 0.745 nan 8.290 nan 0.000 0.490 91 L N 0.495 121.727 121.223 0.016 0.000 2.693 91 L HA 0.109 4.455 4.340 0.009 0.000 0.292 91 L C 0.799 177.700 176.870 0.051 0.000 1.243 91 L CA 1.722 56.502 54.840 -0.100 0.000 0.903 91 L CB 0.135 41.965 42.059 -0.383 0.000 1.160 91 L HN 0.911 nan 8.230 nan 0.000 0.496 92 N N 1.577 120.246 118.700 -0.052 0.000 3.127 92 N HA 0.160 4.905 4.740 0.009 0.000 0.239 92 N C -0.118 175.351 175.510 -0.070 0.000 1.407 92 N CA -0.894 52.160 53.050 0.007 0.000 0.891 92 N CB 0.621 39.121 38.487 0.022 0.000 1.447 92 N HN 0.205 nan 8.380 nan 0.000 0.507 93 L N 0.435 121.637 121.223 -0.035 0.000 2.027 93 L HA 0.270 4.615 4.340 0.009 0.000 0.206 93 L C -1.017 175.821 176.870 -0.053 0.000 1.074 93 L CA 1.734 56.543 54.840 -0.052 0.000 0.745 93 L CB -1.363 40.685 42.059 -0.019 0.000 0.898 93 L HN 0.705 nan 8.230 nan 0.000 0.433 94 P HA -0.197 nan 4.420 nan 0.000 0.216 94 P C 2.043 179.316 177.300 -0.043 0.000 1.150 94 P CA 1.247 64.328 63.100 -0.031 0.000 0.837 94 P CB -0.174 31.515 31.700 -0.019 0.000 0.786 95 L N -0.252 120.940 121.223 -0.053 0.000 1.990 95 L HA -0.185 4.161 4.340 0.009 0.000 0.213 95 L C 2.248 179.066 176.870 -0.087 0.000 1.072 95 L CA 2.136 56.938 54.840 -0.062 0.000 0.755 95 L CB -1.380 40.638 42.059 -0.069 0.000 0.889 95 L HN -0.183 nan 8.230 nan 0.000 0.432 96 I N -0.305 120.187 120.570 -0.130 0.000 2.252 96 I HA -0.258 3.918 4.170 0.009 0.000 0.245 96 I C 2.610 178.662 176.117 -0.108 0.000 1.102 96 I CA 1.057 62.266 61.300 -0.150 0.000 1.385 96 I CB -1.281 36.602 38.000 -0.194 0.000 1.064 96 I HN 0.254 nan 8.210 nan 0.000 0.414 97 I N 0.920 121.446 120.570 -0.074 0.000 2.163 97 I HA -0.306 3.870 4.170 0.009 0.000 0.243 97 I C 2.330 178.418 176.117 -0.048 0.000 1.085 97 I CA 1.731 63.000 61.300 -0.051 0.000 1.347 97 I CB -1.213 36.767 38.000 -0.035 0.000 1.044 97 I HN 0.242 nan 8.210 nan 0.000 0.408 98 D N 0.766 121.139 120.400 -0.044 0.000 2.097 98 D HA -0.154 4.491 4.640 0.009 0.000 0.195 98 D C 2.427 178.707 176.300 -0.032 0.000 0.989 98 D CA 0.970 54.951 54.000 -0.032 0.000 0.827 98 D CB -0.010 40.775 40.800 -0.025 0.000 0.966 98 D HN 0.208 nan 8.370 nan 0.000 0.456 99 L N -0.147 121.048 121.223 -0.047 0.000 2.013 99 L HA -0.203 4.142 4.340 0.009 0.000 0.212 99 L C 2.487 179.333 176.870 -0.041 0.000 1.073 99 L CA 0.892 55.711 54.840 -0.035 0.000 0.753 99 L CB -0.410 41.602 42.059 -0.079 0.000 0.890 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 L N -0.866 120.304 121.223 -0.088 0.000 2.131 100 L HA -0.146 4.199 4.340 0.009 0.000 0.206 100 L C 2.385 179.240 176.870 -0.025 0.000 1.087 100 L CA 0.938 55.738 54.840 -0.066 0.000 0.767 100 L CB -0.277 41.727 42.059 -0.091 0.000 0.917 100 L HN 0.184 nan 8.230 nan 0.000 0.441 101 I N -0.796 119.759 120.570 -0.025 0.000 2.614 101 I HA -0.199 3.976 4.170 0.009 0.000 0.258 101 I C 1.554 177.668 176.117 -0.006 0.000 1.189 101 I CA 0.958 62.249 61.300 -0.014 0.000 1.462 101 I CB -0.051 37.940 38.000 -0.015 0.000 1.092 101 I HN 0.129 nan 8.210 nan 0.000 0.442 102 S N 0.344 116.042 115.700 -0.004 0.000 2.568 102 S HA 0.304 4.780 4.470 0.009 0.000 0.232 102 S C 1.835 176.441 174.600 0.011 0.000 0.975 102 S CA 0.271 58.472 58.200 0.002 0.000 0.949 102 S CB 0.544 63.744 63.200 -0.000 0.000 0.829 102 S HN 0.399 nan 8.310 nan 0.000 0.479 103 A N 1.519 124.350 122.820 0.018 0.000 2.131 103 A HA 0.103 4.429 4.320 0.009 0.000 0.220 103 A C 2.181 179.779 177.584 0.023 0.000 1.158 103 A CA 1.405 53.463 52.037 0.034 0.000 0.665 103 A CB -0.602 18.426 19.000 0.047 0.000 0.795 103 A HN 0.544 nan 8.150 nan 0.000 0.460 104 A N -0.326 122.503 122.820 0.015 0.000 2.119 104 A HA 0.078 4.403 4.320 0.009 0.000 0.217 104 A C 1.079 178.670 177.584 0.010 0.000 1.153 104 A CA 0.879 52.924 52.037 0.013 0.000 0.692 104 A CB -0.267 18.738 19.000 0.009 0.000 0.799 104 A HN 0.443 nan 8.150 nan 0.000 0.458 105 E N 1.833 122.036 120.200 0.006 0.000 2.491 105 E HA -0.019 4.336 4.350 0.009 0.000 0.250 105 E C 0.601 177.198 176.600 -0.006 0.000 1.061 105 E CA 0.431 56.831 56.400 0.000 0.000 0.942 105 E CB 0.265 29.963 29.700 -0.003 0.000 0.957 105 E HN 0.541 nan 8.360 nan 0.000 0.480 106 D N 2.967 123.365 120.400 -0.003 0.000 2.347 106 D HA -0.156 4.490 4.640 0.009 0.000 0.213 106 D C -0.060 176.228 176.300 -0.021 0.000 0.985 106 D CA -0.011 53.983 54.000 -0.009 0.000 0.879 106 D CB -0.075 40.729 40.800 0.006 0.000 0.919 106 D HN 0.267 nan 8.370 nan 0.000 0.526 107 N N 1.263 119.954 118.700 -0.016 0.000 2.415 107 N HA 0.014 4.759 4.740 0.009 0.000 0.250 107 N C 0.407 175.893 175.510 -0.040 0.000 1.127 107 N CA 0.155 53.195 53.050 -0.016 0.000 0.945 107 N CB 0.971 39.456 38.487 -0.003 0.000 1.196 107 N HN -0.122 nan 8.380 nan 0.000 0.499 108 T N 2.611 117.123 114.554 -0.071 0.000 2.951 108 T HA -0.075 4.280 4.350 0.009 0.000 0.268 108 T C 1.137 175.752 174.700 -0.142 0.000 1.073 108 T CA 1.140 63.141 62.100 -0.165 0.000 1.134 108 T CB 0.163 68.839 68.868 -0.320 0.000 0.884 108 T HN 0.501 nan 8.240 nan 0.000 0.479 109 E N 1.085 121.258 120.200 -0.046 0.000 2.107 109 E HA 0.021 4.376 4.350 0.009 0.000 0.191 109 E C 2.123 178.722 176.600 -0.003 0.000 0.982 109 E CA 0.683 57.086 56.400 0.005 0.000 0.809 109 E CB -0.076 29.655 29.700 0.052 0.000 0.756 109 E HN 0.404 nan 8.360 nan 0.000 0.459 110 K N 0.460 120.855 120.400 -0.007 0.000 2.026 110 K HA -0.158 4.167 4.320 0.009 0.000 0.208 110 K C 2.067 178.660 176.600 -0.011 0.000 1.048 110 K CA 0.994 57.279 56.287 -0.005 0.000 0.929 110 K CB -0.184 32.314 32.500 -0.003 0.000 0.713 110 K HN 0.091 nan 8.250 nan 0.000 0.439 111 L N 1.578 122.787 121.223 -0.024 0.000 1.990 111 L HA -0.190 4.155 4.340 0.009 0.000 0.213 111 L C 2.031 178.893 176.870 -0.014 0.000 1.072 111 L CA 1.781 56.609 54.840 -0.020 0.000 0.755 111 L CB -0.369 41.670 42.059 -0.032 0.000 0.889 111 L HN 0.276 nan 8.230 nan 0.000 0.432 112 I N -0.817 119.737 120.570 -0.027 0.000 2.252 112 I HA -0.266 3.909 4.170 0.009 0.000 0.245 112 I C 2.360 178.478 176.117 0.002 0.000 1.102 112 I CA 1.648 62.942 61.300 -0.010 0.000 1.385 112 I CB -0.615 37.373 38.000 -0.021 0.000 1.064 112 I HN 0.522 nan 8.210 nan 0.000 0.414 113 T N -2.305 112.251 114.554 0.004 0.000 2.904 113 T HA -0.087 4.268 4.350 0.009 0.000 0.267 113 T C 1.636 176.337 174.700 0.002 0.000 1.059 113 T CA 0.847 62.951 62.100 0.007 0.000 1.137 113 T CB -0.336 68.538 68.868 0.011 0.000 0.879 113 T HN 0.357 nan 8.240 nan 0.000 0.467 114 E N 1.439 121.639 120.200 0.000 0.000 2.106 114 E HA 0.022 4.377 4.350 0.009 0.000 0.192 114 E C 2.587 179.185 176.600 -0.003 0.000 0.984 114 E CA 0.965 57.365 56.400 -0.001 0.000 0.806 114 E CB -0.279 29.420 29.700 -0.002 0.000 0.750 114 E HN 0.681 nan 8.360 nan 0.000 0.458 115 A N 1.062 123.880 122.820 -0.004 0.000 1.897 115 A HA -0.119 4.206 4.320 0.009 0.000 0.215 115 A C 2.170 179.749 177.584 -0.009 0.000 1.181 115 A CA 0.817 52.849 52.037 -0.008 0.000 0.620 115 A CB -0.562 18.433 19.000 -0.008 0.000 0.821 115 A HN 0.108 nan 8.150 nan 0.000 0.443 116 L N -0.531 120.690 121.223 -0.004 0.000 1.989 116 L HA -0.201 4.144 4.340 0.009 0.000 0.211 116 L C 2.849 179.716 176.870 -0.005 0.000 1.071 116 L CA 1.937 56.774 54.840 -0.004 0.000 0.749 116 L CB -0.995 41.064 42.059 0.001 0.000 0.890 116 L HN 0.362 nan 8.230 nan 0.000 0.431 117 T N -0.638 113.914 114.554 -0.003 0.000 2.720 117 T HA -0.209 4.147 4.350 0.009 0.000 0.268 117 T C 1.588 176.286 174.700 -0.004 0.000 1.037 117 T CA 1.961 64.059 62.100 -0.003 0.000 1.144 117 T CB -0.528 68.339 68.868 -0.002 0.000 0.864 117 T HN 0.432 nan 8.240 nan 0.000 0.444 118 N N 1.015 119.712 118.700 -0.005 0.000 2.120 118 N HA -0.017 4.728 4.740 0.009 0.000 0.188 118 N C 2.292 177.798 175.510 -0.007 0.000 1.024 118 N CA 0.839 53.885 53.050 -0.006 0.000 0.852 118 N CB -0.227 38.256 38.487 -0.008 0.000 1.003 118 N HN 0.362 nan 8.380 nan 0.000 0.424 119 A N 1.879 124.693 122.820 -0.009 0.000 1.883 119 A HA -0.187 4.138 4.320 0.009 0.000 0.217 119 A C 2.005 179.586 177.584 -0.004 0.000 1.186 119 A CA 1.455 53.486 52.037 -0.010 0.000 0.624 119 A CB -0.347 18.644 19.000 -0.015 0.000 0.822 119 A HN 0.199 nan 8.150 nan 0.000 0.444 120 K N -0.824 119.574 120.400 -0.003 0.000 2.211 120 K HA -0.119 4.206 4.320 0.009 0.000 0.203 120 K C 2.026 178.628 176.600 0.003 0.000 1.050 120 K CA 1.272 57.559 56.287 -0.000 0.000 0.945 120 K CB -0.054 32.445 32.500 -0.002 0.000 0.732 120 K HN 0.693 nan 8.250 nan 0.000 0.451 121 E N 0.445 120.646 120.200 0.002 0.000 2.158 121 E HA -0.119 4.236 4.350 0.009 0.000 0.191 121 E C 1.929 178.532 176.600 0.005 0.000 0.982 121 E CA 0.707 57.109 56.400 0.004 0.000 0.823 121 E CB 0.169 29.870 29.700 0.001 0.000 0.766 121 E HN 0.109 nan 8.360 nan 0.000 0.468 122 S N -0.041 115.660 115.700 0.003 0.000 2.436 122 S HA 0.010 4.485 4.470 0.009 0.000 0.228 122 S C 0.929 175.535 174.600 0.009 0.000 1.014 122 S CA -0.095 58.108 58.200 0.003 0.000 0.950 122 S CB -0.124 63.075 63.200 -0.002 0.000 0.784 122 S HN 0.166 nan 8.310 nan 0.000 0.504 123 I N 3.307 123.883 120.570 0.010 0.000 2.494 123 I HA 0.161 4.336 4.170 0.009 0.000 0.289 123 I C 0.155 176.289 176.117 0.028 0.000 1.106 123 I CA 0.104 61.413 61.300 0.015 0.000 1.369 123 I CB 0.089 38.095 38.000 0.010 0.000 1.410 123 I HN 0.505 nan 8.210 nan 0.000 0.523 124 Q N 6.148 125.974 119.800 0.044 0.000 2.522 124 Q HA 0.305 4.650 4.340 0.009 0.000 0.285 124 Q C -1.673 174.410 176.000 0.138 0.000 0.982 124 Q CA -1.028 54.820 55.803 0.074 0.000 0.805 124 Q CB 1.736 30.504 28.738 0.049 0.000 1.457 124 Q HN 0.442 nan 8.270 nan 0.000 0.394 125 Y N 1.585 121.880 120.300 -0.008 0.000 2.518 125 Y HA 0.330 4.885 4.550 0.007 0.000 0.344 125 Y C 0.314 176.210 175.900 -0.007 0.000 0.982 125 Y CA -1.381 56.715 58.100 -0.008 0.000 1.234 125 Y CB 0.413 38.868 38.460 -0.007 0.000 1.114 125 Y HN 0.900 nan 8.280 nan 0.000 0.515 126 C N 3.931 123.228 119.300 -0.005 0.000 2.432 126 C HA -0.146 4.319 4.460 0.009 0.000 0.280 126 C C 2.146 176.980 174.990 -0.259 0.000 1.353 126 C CA 1.060 60.015 59.018 -0.106 0.000 1.766 126 C CB -1.163 26.554 27.740 -0.039 0.000 1.924 126 C HN 0.843 nan 8.230 nan 0.000 0.509 127 N N 0.829 119.218 118.700 -0.518 0.000 2.272 127 N HA -0.148 4.597 4.740 0.009 0.000 0.185 127 N C 1.777 177.016 175.510 -0.452 0.000 1.014 127 N CA 1.255 53.997 53.050 -0.514 0.000 0.870 127 N CB -0.249 37.826 38.487 -0.686 0.000 0.975 127 N HN 0.656 nan 8.380 nan 0.000 0.433 128 Q N -1.229 118.247 119.800 -0.540 0.000 2.259 128 Q HA 0.057 4.403 4.340 0.009 0.000 0.201 128 Q C 1.769 177.685 176.000 -0.139 0.000 0.938 128 Q CA 1.337 56.980 55.803 -0.267 0.000 0.872 128 Q CB 0.205 28.836 28.738 -0.180 0.000 0.971 128 Q HN 0.555 nan 8.270 nan 0.000 0.494 129 T N -1.753 112.729 114.554 -0.120 0.000 3.054 129 T HA 0.149 4.504 4.350 0.009 0.000 0.259 129 T C 1.041 175.706 174.700 -0.058 0.000 1.092 129 T CA 0.133 62.197 62.100 -0.061 0.000 1.121 129 T CB 0.057 68.906 68.868 -0.031 0.000 0.912 129 T HN 0.037 nan 8.240 nan 0.000 0.489 130 I N 2.571 123.094 120.570 -0.077 0.000 2.325 130 I HA 0.666 4.841 4.170 0.009 0.000 0.285 130 I C 0.380 176.454 176.117 -0.070 0.000 1.128 130 I CA -0.498 60.764 61.300 -0.062 0.000 1.261 130 I CB -0.386 37.581 38.000 -0.057 0.000 1.529 130 I HN 0.477 nan 8.210 nan 0.000 0.557 131 A N 0.000 122.784 122.820 -0.060 0.000 2.254 131 A HA 0.000 4.325 4.320 0.009 0.000 0.244 131 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 131 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486