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 3g3a_1_H DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE XXXGMNAWVA WRNRcKGTDV QAWIRGc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.638 176.600 0.064 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 2 V N 5.421 125.352 119.914 0.028 0.000 2.353 2 V HA 0.324 4.444 4.120 -0.000 0.000 0.264 2 V C -0.034 176.104 176.094 0.074 0.000 1.049 2 V CA -0.347 62.024 62.300 0.118 0.000 0.896 2 V CB -0.327 31.559 31.823 0.105 0.000 1.025 2 V HN 0.525 nan 8.190 nan 0.000 0.475 3 F N 2.937 122.937 119.950 0.083 0.000 2.506 3 F HA 0.475 5.001 4.527 -0.001 0.000 0.351 3 F C 1.380 177.172 175.800 -0.013 0.000 1.136 3 F CA 0.665 58.667 58.000 0.002 0.000 1.298 3 F CB 0.607 39.564 39.000 -0.072 0.000 1.145 3 F HN 0.553 nan 8.300 nan 0.000 0.593 4 G N 2.032 110.882 108.800 0.085 0.000 2.572 4 G HA2 0.184 4.143 3.960 -0.000 0.000 0.261 4 G HA3 0.184 4.143 3.960 -0.000 0.000 0.261 4 G C 0.831 175.608 174.900 -0.205 0.000 1.197 4 G CA -0.607 44.498 45.100 0.009 0.000 0.870 4 G HN 0.778 nan 8.290 nan 0.000 0.548 5 R N -0.318 120.035 120.500 -0.245 0.000 2.073 5 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 5 R C 2.259 178.432 176.300 -0.211 0.000 1.134 5 R CA 2.021 57.876 56.100 -0.409 0.000 0.952 5 R CB -0.589 29.697 30.300 -0.023 0.000 0.850 5 R HN 0.528 nan 8.270 nan 0.000 0.433 6 c N 0.508 119.063 118.600 -0.076 0.000 2.457 6 c HA 0.010 4.580 4.570 -0.000 0.000 0.278 6 c C 2.511 176.590 174.090 -0.018 0.000 1.309 6 c CA 0.566 56.877 56.329 -0.029 0.000 1.735 6 c CB -0.626 41.883 42.510 -0.002 0.000 1.992 6 c HN 0.647 nan 8.230 nan 0.000 0.493 7 E N 0.748 120.953 120.200 0.007 0.000 2.058 7 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 7 E C 2.045 178.737 176.600 0.155 0.000 0.997 7 E CA 1.249 57.710 56.400 0.101 0.000 0.801 7 E CB -0.186 29.589 29.700 0.125 0.000 0.746 7 E HN 0.484 nan 8.360 nan 0.000 0.450 8 L N 0.941 122.178 121.223 0.024 0.000 2.017 8 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 8 L C 2.347 179.092 176.870 -0.209 0.000 1.073 8 L CA 2.253 56.916 54.840 -0.294 0.000 0.745 8 L CB -0.896 40.847 42.059 -0.527 0.000 0.894 8 L HN 0.193 nan 8.230 nan 0.000 0.432 9 A N -0.409 122.324 122.820 -0.145 0.000 1.917 9 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 9 A C 2.423 179.985 177.584 -0.036 0.000 1.182 9 A CA 2.244 54.244 52.037 -0.062 0.000 0.633 9 A CB -1.258 17.733 19.000 -0.014 0.000 0.819 9 A HN 0.605 nan 8.150 nan 0.000 0.448 10 A N -0.711 122.096 122.820 -0.021 0.000 1.968 10 A HA 0.292 4.611 4.320 -0.000 0.000 0.217 10 A C 2.424 180.004 177.584 -0.006 0.000 1.169 10 A CA 1.742 53.776 52.037 -0.005 0.000 0.638 10 A CB -0.762 18.245 19.000 0.011 0.000 0.812 10 A HN 1.012 nan 8.150 nan 0.000 0.446 11 A N -0.611 122.208 122.820 -0.000 0.000 1.929 11 A HA 0.005 4.324 4.320 -0.000 0.000 0.216 11 A C 2.199 179.819 177.584 0.059 0.000 1.176 11 A CA 1.524 53.586 52.037 0.041 0.000 0.628 11 A CB -0.467 18.557 19.000 0.040 0.000 0.816 11 A HN 0.489 nan 8.150 nan 0.000 0.444 12 M N -0.783 118.783 119.600 -0.058 0.000 2.117 12 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 12 M C 2.243 178.488 176.300 -0.092 0.000 1.065 12 M CA 1.905 57.143 55.300 -0.103 0.000 1.114 12 M CB -0.238 32.268 32.600 -0.157 0.000 1.361 12 M HN 0.432 nan 8.290 nan 0.000 0.408 13 K N 0.233 120.597 120.400 -0.061 0.000 2.097 13 K HA -0.202 4.117 4.320 -0.000 0.000 0.206 13 K C 2.095 178.649 176.600 -0.077 0.000 1.049 13 K CA 1.434 57.690 56.287 -0.053 0.000 0.933 13 K CB -0.048 32.438 32.500 -0.024 0.000 0.717 13 K HN 0.160 nan 8.250 nan 0.000 0.442 14 R N -0.354 120.089 120.500 -0.095 0.000 2.096 14 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 14 R C 1.475 177.596 176.300 -0.298 0.000 1.127 14 R CA 1.425 57.414 56.100 -0.185 0.000 0.968 14 R CB -0.072 30.101 30.300 -0.212 0.000 0.861 14 R HN 0.399 nan 8.270 nan 0.000 0.440 15 H N -1.129 117.857 119.070 -0.139 0.000 2.547 15 H HA 0.112 4.668 4.556 -0.000 0.000 0.274 15 H C 0.818 176.014 175.328 -0.220 0.000 1.024 15 H CA 0.834 56.775 56.048 -0.178 0.000 1.155 15 H CB 0.549 30.184 29.762 -0.212 0.000 1.344 15 H HN 0.573 nan 8.280 nan 0.000 0.598 16 G N 1.208 109.937 108.800 -0.119 0.000 2.147 16 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 16 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 16 G C 1.173 175.961 174.900 -0.186 0.000 1.005 16 G CA 0.386 45.414 45.100 -0.120 0.000 0.713 16 G HN 0.432 nan 8.290 nan 0.000 0.515 17 L N -0.225 120.818 121.223 -0.301 0.000 2.141 17 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 17 L C 1.514 178.251 176.870 -0.221 0.000 1.094 17 L CA 0.920 55.432 54.840 -0.547 0.000 0.763 17 L CB -0.210 41.289 42.059 -0.933 0.000 0.908 17 L HN 0.321 nan 8.230 nan 0.000 0.437 18 D N 0.925 121.305 120.400 -0.033 0.000 2.412 18 D HA -0.056 4.584 4.640 -0.000 0.000 0.257 18 D C 0.437 176.839 176.300 0.168 0.000 1.217 18 D CA 0.455 54.526 54.000 0.118 0.000 0.897 18 D CB 0.046 40.895 40.800 0.080 0.000 1.132 18 D HN 0.113 nan 8.370 nan 0.000 0.493 19 N N 1.781 120.640 118.700 0.264 0.000 2.708 19 N HA -0.317 4.422 4.740 -0.000 0.000 0.251 19 N C -0.892 174.761 175.510 0.238 0.000 1.123 19 N CA 0.388 53.574 53.050 0.227 0.000 0.739 19 N CB -1.559 37.002 38.487 0.122 0.000 1.113 19 N HN 0.470 nan 8.380 nan 0.000 0.561 20 Y N 2.017 122.447 120.300 0.217 0.000 2.677 20 Y HA 0.052 4.601 4.550 -0.001 0.000 0.335 20 Y C 0.899 177.017 175.900 0.364 0.000 1.162 20 Y CA 0.132 58.344 58.100 0.187 0.000 1.483 20 Y CB 0.159 38.608 38.460 -0.018 0.000 1.209 20 Y HN 0.098 nan 8.280 nan 0.000 0.528 21 R N 4.092 124.362 120.500 -0.384 0.000 3.422 21 R HA -0.211 4.129 4.340 -0.000 0.000 0.267 21 R C 1.001 177.203 176.300 -0.163 0.000 1.074 21 R CA 0.821 56.766 56.100 -0.259 0.000 0.718 21 R CB -2.221 27.935 30.300 -0.240 0.000 1.157 21 R HN 1.354 nan 8.270 nan 0.000 0.440 22 G N -0.897 107.848 108.800 -0.090 0.000 2.180 22 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 22 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 22 G C -0.191 174.637 174.900 -0.120 0.000 0.989 22 G CA 0.815 45.848 45.100 -0.112 0.000 0.692 22 G HN 0.471 nan 8.290 nan 0.000 0.526 23 Y N 1.053 121.440 120.300 0.146 0.000 2.341 23 Y HA 0.602 5.152 4.550 -0.001 0.000 0.340 23 Y C 1.116 177.181 175.900 0.276 0.000 0.997 23 Y CA -0.311 57.876 58.100 0.145 0.000 1.149 23 Y CB 1.522 39.974 38.460 -0.013 0.000 1.171 23 Y HN 0.110 nan 8.280 nan 0.000 0.494 24 S N 2.914 118.815 115.700 0.334 0.000 2.568 24 S HA -0.042 4.428 4.470 -0.000 0.000 0.282 24 S C 1.353 176.188 174.600 0.393 0.000 1.338 24 S CA -0.520 57.858 58.200 0.297 0.000 1.045 24 S CB 0.317 63.648 63.200 0.218 0.000 0.873 24 S HN 0.767 nan 8.310 nan 0.000 0.516 25 L N 5.705 127.137 121.223 0.349 0.000 2.021 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 25 L C 2.310 179.370 176.870 0.315 0.000 1.074 25 L CA 2.680 57.730 54.840 0.351 0.000 0.760 25 L CB -1.376 40.797 42.059 0.190 0.000 0.889 25 L HN 0.859 nan 8.230 nan 0.000 0.433 26 G N -1.257 107.699 108.800 0.261 0.000 2.469 26 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.220 26 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.220 26 G C 1.385 176.405 174.900 0.201 0.000 1.136 26 G CA 1.176 46.443 45.100 0.279 0.000 0.759 26 G HN 0.601 nan 8.290 nan 0.000 0.562 27 N N -0.142 118.659 118.700 0.168 0.000 2.094 27 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 27 N C 1.886 177.257 175.510 -0.231 0.000 1.023 27 N CA 1.702 54.791 53.050 0.066 0.000 0.857 27 N CB -0.250 38.207 38.487 -0.049 0.000 1.013 27 N HN 0.637 nan 8.380 nan 0.000 0.426 28 W N 0.413 121.618 121.300 -0.157 0.000 2.409 28 W HA -0.009 4.651 4.660 -0.000 0.000 0.299 28 W C 2.142 178.510 176.519 -0.251 0.000 1.203 28 W CA 0.163 57.326 57.345 -0.304 0.000 1.298 28 W CB -0.808 28.503 29.460 -0.249 0.000 1.127 28 W HN -0.153 nan 8.180 nan 0.000 0.528 29 V N -0.227 119.724 119.914 0.061 0.000 2.295 29 V HA -0.361 3.758 4.120 -0.000 0.000 0.246 29 V C 2.218 178.216 176.094 -0.161 0.000 1.049 29 V CA 1.782 64.098 62.300 0.026 0.000 1.024 29 V CB -1.439 30.452 31.823 0.113 0.000 0.648 29 V HN 0.430 nan 8.190 nan 0.000 0.447 30 c N 0.351 118.672 118.600 -0.465 0.000 2.413 30 c HA -0.140 4.429 4.570 -0.000 0.000 0.276 30 c C 3.115 177.024 174.090 -0.302 0.000 1.236 30 c CA 0.947 56.753 56.329 -0.872 0.000 1.735 30 c CB -1.260 40.816 42.510 -0.724 0.000 2.031 30 c HN 0.600 nan 8.230 nan 0.000 0.474 31 A N 0.365 123.088 122.820 -0.161 0.000 1.865 31 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 31 A C 2.486 179.934 177.584 -0.226 0.000 1.191 31 A CA 2.466 54.386 52.037 -0.195 0.000 0.623 31 A CB -1.296 17.314 19.000 -0.651 0.000 0.826 31 A HN 0.864 nan 8.150 nan 0.000 0.444 32 A N -0.310 122.374 122.820 -0.227 0.000 1.933 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 32 A C 2.056 179.491 177.584 -0.248 0.000 1.175 32 A CA 2.409 54.371 52.037 -0.126 0.000 0.628 32 A CB -0.424 18.593 19.000 0.028 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.444 33 K N -0.602 119.518 120.400 -0.467 0.000 2.063 33 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 33 K C 1.310 177.416 176.600 -0.823 0.000 1.048 33 K CA 1.887 57.520 56.287 -1.090 0.000 0.928 33 K CB -0.581 31.160 32.500 -1.265 0.000 0.713 33 K HN 0.411 nan 8.250 nan 0.000 0.442 34 F N 0.916 120.686 119.950 -0.300 0.000 2.367 34 F HA 0.064 4.590 4.527 -0.001 0.000 0.298 34 F C 2.142 177.888 175.800 -0.091 0.000 1.094 34 F CA 0.662 58.563 58.000 -0.164 0.000 1.409 34 F CB -0.057 38.879 39.000 -0.108 0.000 1.064 34 F HN 0.034 nan 8.300 nan 0.000 0.528 35 E N -0.232 119.994 120.200 0.044 0.000 2.076 35 E HA -0.073 4.276 4.350 -0.000 0.000 0.190 35 E C 1.919 178.525 176.600 0.010 0.000 0.979 35 E CA 1.604 58.049 56.400 0.074 0.000 0.807 35 E CB -0.368 29.398 29.700 0.109 0.000 0.761 35 E HN 0.411 nan 8.360 nan 0.000 0.454 36 S N -0.898 114.759 115.700 -0.071 0.000 2.817 36 S HA 0.100 4.570 4.470 -0.000 0.000 0.262 36 S C 0.471 174.990 174.600 -0.135 0.000 1.051 36 S CA -0.094 58.070 58.200 -0.060 0.000 1.185 36 S CB 0.150 63.352 63.200 0.004 0.000 1.152 36 S HN 0.002 nan 8.310 nan 0.000 0.653 37 N N 1.506 120.008 118.700 -0.330 0.000 2.710 37 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 37 N C -0.553 174.727 175.510 -0.385 0.000 1.059 37 N CA 1.046 53.786 53.050 -0.517 0.000 0.720 37 N CB -2.185 36.143 38.487 -0.264 0.000 0.983 37 N HN 0.700 nan 8.380 nan 0.000 0.544 38 F N -3.808 116.129 119.950 -0.022 0.000 2.988 38 F HA -0.256 4.270 4.527 -0.001 0.000 0.287 38 F C 0.814 176.678 175.800 0.106 0.000 0.781 38 F CA 0.355 58.376 58.000 0.035 0.000 1.221 38 F CB -2.150 36.902 39.000 0.087 0.000 1.392 38 F HN 0.280 nan 8.300 nan 0.000 0.425 39 N N 1.348 120.155 118.700 0.179 0.000 2.437 39 N HA 0.179 4.918 4.740 -0.000 0.000 0.243 39 N C 1.360 176.961 175.510 0.150 0.000 1.041 39 N CA 0.792 53.936 53.050 0.157 0.000 0.940 39 N CB 1.094 39.633 38.487 0.086 0.000 1.133 39 N HN 0.332 nan 8.380 nan 0.000 0.506 40 T N 1.243 115.915 114.554 0.198 0.000 2.737 40 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 40 T C 1.104 175.880 174.700 0.127 0.000 1.040 40 T CA 1.378 63.577 62.100 0.165 0.000 1.142 40 T CB -0.124 68.869 68.868 0.209 0.000 0.861 40 T HN 0.576 nan 8.240 nan 0.000 0.456 41 Q N 1.118 120.985 119.800 0.112 0.000 2.415 41 Q HA 0.475 4.815 4.340 -0.000 0.000 0.206 41 Q C 0.862 176.911 176.000 0.081 0.000 0.946 41 Q CA -0.098 55.763 55.803 0.097 0.000 0.951 41 Q CB -0.069 28.715 28.738 0.077 0.000 1.026 41 Q HN 0.739 nan 8.270 nan 0.000 0.510 42 A N 1.676 124.540 122.820 0.073 0.000 2.546 42 A HA 0.229 4.549 4.320 -0.000 0.000 0.243 42 A C 0.388 177.981 177.584 0.015 0.000 1.063 42 A CA 0.293 52.355 52.037 0.040 0.000 0.757 42 A CB 0.089 19.110 19.000 0.035 0.000 0.991 42 A HN 0.244 nan 8.150 nan 0.000 0.503 43 T N 0.051 114.584 114.554 -0.035 0.000 2.893 43 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 43 T C -0.853 173.767 174.700 -0.133 0.000 1.027 43 T CA -0.880 61.130 62.100 -0.150 0.000 0.988 43 T CB 1.547 70.325 68.868 -0.150 0.000 1.043 43 T HN 0.643 nan 8.240 nan 0.000 0.461 44 N N 0.931 119.519 118.700 -0.187 0.000 2.480 44 N HA 0.342 5.082 4.740 -0.000 0.000 0.289 44 N C -0.892 174.543 175.510 -0.126 0.000 1.073 44 N CA -0.688 52.295 53.050 -0.112 0.000 0.885 44 N CB 1.206 39.658 38.487 -0.059 0.000 1.421 44 N HN 0.405 nan 8.380 nan 0.000 0.503 45 R N 2.288 122.736 120.500 -0.087 0.000 2.401 45 R HA 0.222 4.561 4.340 -0.000 0.000 0.299 45 R C -0.450 175.824 176.300 -0.043 0.000 1.064 45 R CA -0.090 55.971 56.100 -0.066 0.000 1.000 45 R CB -0.613 29.663 30.300 -0.041 0.000 0.973 45 R HN 0.676 nan 8.270 nan 0.000 0.438 46 N N -0.444 118.234 118.700 -0.037 0.000 2.495 46 N HA 0.099 4.839 4.740 -0.000 0.000 0.280 46 N C 1.202 176.702 175.510 -0.018 0.000 1.168 46 N CA -0.300 52.737 53.050 -0.020 0.000 0.978 46 N CB 1.068 39.548 38.487 -0.013 0.000 1.191 46 N HN 0.474 nan 8.380 nan 0.000 0.497 47 T N -2.625 111.923 114.554 -0.011 0.000 2.881 47 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 47 T C 1.128 175.818 174.700 -0.017 0.000 1.068 47 T CA 1.220 63.313 62.100 -0.011 0.000 1.131 47 T CB -0.336 68.528 68.868 -0.005 0.000 0.871 47 T HN 0.682 nan 8.240 nan 0.000 0.479 48 D N 1.498 121.885 120.400 -0.021 0.000 2.378 48 D HA 0.129 4.768 4.640 -0.000 0.000 0.227 48 D C 1.691 177.964 176.300 -0.046 0.000 1.012 48 D CA 0.776 54.755 54.000 -0.035 0.000 0.905 48 D CB -0.923 39.849 40.800 -0.047 0.000 0.895 48 D HN 0.678 nan 8.370 nan 0.000 0.532 49 G N 0.021 108.800 108.800 -0.035 0.000 2.175 49 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 49 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 49 G C 0.444 175.325 174.900 -0.032 0.000 0.982 49 G CA 0.557 45.637 45.100 -0.033 0.000 0.641 49 G HN 0.835 nan 8.290 nan 0.000 0.527 50 S N -0.719 114.957 115.700 -0.040 0.000 2.686 50 S HA 0.826 5.295 4.470 -0.000 0.000 0.270 50 S C -0.044 174.549 174.600 -0.012 0.000 1.194 50 S CA 0.664 58.851 58.200 -0.022 0.000 0.990 50 S CB 2.169 65.338 63.200 -0.051 0.000 1.029 50 S HN 0.832 nan 8.310 nan 0.000 0.560 51 T N 1.232 115.788 114.554 0.003 0.000 2.993 51 T HA 0.428 4.777 4.350 -0.000 0.000 0.312 51 T C -1.954 172.612 174.700 -0.223 0.000 1.115 51 T CA -0.730 61.279 62.100 -0.150 0.000 1.027 51 T CB 1.465 70.182 68.868 -0.252 0.000 1.116 51 T HN 0.627 nan 8.240 nan 0.000 0.464 52 D N 1.635 121.877 120.400 -0.264 0.000 2.256 52 D HA 0.440 5.079 4.640 -0.000 0.000 0.250 52 D C -0.870 175.196 176.300 -0.390 0.000 1.093 52 D CA 0.141 54.041 54.000 -0.166 0.000 0.882 52 D CB 0.714 41.492 40.800 -0.035 0.000 1.185 52 D HN 0.408 nan 8.370 nan 0.000 0.437 53 Y N 0.316 120.668 120.300 0.086 0.000 2.373 53 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 53 Y C 1.002 176.948 175.900 0.077 0.000 0.979 53 Y CA -0.455 57.689 58.100 0.074 0.000 1.080 53 Y CB 2.111 40.614 38.460 0.070 0.000 1.190 53 Y HN 0.663 nan 8.280 nan 0.000 0.446 54 G N 1.546 110.456 108.800 0.184 0.000 2.660 54 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.247 54 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.247 54 G C 0.679 175.639 174.900 0.101 0.000 1.328 54 G CA -0.264 44.920 45.100 0.139 0.000 0.884 54 G HN 1.021 nan 8.290 nan 0.000 0.531 55 I N -2.002 118.611 120.570 0.071 0.000 2.423 55 I HA 0.094 4.264 4.170 -0.000 0.000 0.254 55 I C 1.987 178.120 176.117 0.026 0.000 1.151 55 I CA 1.849 63.174 61.300 0.043 0.000 1.421 55 I CB -0.309 37.684 38.000 -0.013 0.000 1.079 55 I HN 0.289 nan 8.210 nan 0.000 0.431 56 L N 0.609 121.871 121.223 0.066 0.000 2.857 56 L HA 0.269 4.608 4.340 -0.000 0.000 0.249 56 L C 0.057 177.146 176.870 0.364 0.000 1.172 56 L CA -0.154 54.769 54.840 0.138 0.000 0.980 56 L CB 0.059 42.151 42.059 0.055 0.000 1.299 56 L HN 0.192 nan 8.230 nan 0.000 0.535 57 Q N 1.402 121.335 119.800 0.222 0.000 2.453 57 Q HA -0.182 4.157 4.340 -0.000 0.000 0.330 57 Q C -0.176 175.946 176.000 0.205 0.000 1.417 57 Q CA 0.892 56.807 55.803 0.187 0.000 0.902 57 Q CB -1.462 27.369 28.738 0.154 0.000 1.154 57 Q HN 0.443 nan 8.270 nan 0.000 0.395 58 I N 0.755 121.460 120.570 0.224 0.000 2.471 58 I HA 0.087 4.257 4.170 -0.000 0.000 0.286 58 I C 1.260 177.566 176.117 0.315 0.000 1.079 58 I CA 0.079 61.508 61.300 0.215 0.000 1.398 58 I CB 0.489 38.596 38.000 0.178 0.000 1.403 58 I HN 0.172 nan 8.210 nan 0.000 0.530 59 N N 4.026 122.949 118.700 0.373 0.000 2.472 59 N HA 0.020 4.759 4.740 -0.000 0.000 0.277 59 N C 1.059 176.777 175.510 0.346 0.000 1.081 59 N CA -0.151 53.099 53.050 0.333 0.000 0.973 59 N CB 1.303 39.994 38.487 0.341 0.000 1.105 59 N HN 0.681 nan 8.380 nan 0.000 0.470 60 S N 3.080 118.940 115.700 0.267 0.000 2.547 60 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 60 S C 1.701 176.277 174.600 -0.040 0.000 0.980 60 S CA 0.293 58.593 58.200 0.168 0.000 0.941 60 S CB 0.042 63.384 63.200 0.237 0.000 0.763 60 S HN 0.621 nan 8.310 nan 0.000 0.532 61 R N 0.724 121.122 120.500 -0.169 0.000 2.075 61 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 61 R C 1.205 177.031 176.300 -0.790 0.000 1.126 61 R CA 1.805 57.577 56.100 -0.546 0.000 0.963 61 R CB -0.561 29.318 30.300 -0.701 0.000 0.858 61 R HN 0.666 nan 8.270 nan 0.000 0.435 62 W N -3.247 117.855 121.300 -0.330 0.000 2.866 62 W HA 0.250 4.910 4.660 -0.001 0.000 0.258 62 W C 1.305 177.417 176.519 -0.679 0.000 1.183 62 W CA -0.644 56.268 57.345 -0.722 0.000 1.451 62 W CB -0.068 28.565 29.460 -1.377 0.000 0.959 62 W HN -0.000 nan 8.180 nan 0.000 0.622 63 W N -0.388 121.024 121.300 0.186 0.000 2.777 63 W HA 0.222 4.882 4.660 -0.000 0.000 0.260 63 W C 0.787 177.349 176.519 0.071 0.000 1.194 63 W CA 0.137 57.564 57.345 0.137 0.000 1.447 63 W CB -0.113 29.427 29.460 0.133 0.000 1.009 63 W HN -0.331 nan 8.180 nan 0.000 0.613 64 c N -0.440 118.298 118.600 0.230 0.000 3.080 64 c HA 0.689 5.259 4.570 -0.000 0.000 0.307 64 c C -0.574 173.525 174.090 0.016 0.000 1.311 64 c CA -1.270 55.118 56.329 0.098 0.000 1.533 64 c CB 0.945 43.486 42.510 0.052 0.000 1.970 64 c HN 0.175 nan 8.230 nan 0.000 0.467 65 N N 0.762 119.444 118.700 -0.029 0.000 2.419 65 N HA 0.476 5.216 4.740 -0.000 0.000 0.277 65 N C 0.054 175.507 175.510 -0.095 0.000 1.006 65 N CA -0.119 52.902 53.050 -0.048 0.000 0.923 65 N CB 1.116 39.582 38.487 -0.035 0.000 1.140 65 N HN 0.856 nan 8.380 nan 0.000 0.488 66 D N 1.896 122.251 120.400 -0.076 0.000 2.469 66 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 66 D C 0.995 177.283 176.300 -0.021 0.000 1.135 66 D CA 0.147 54.101 54.000 -0.076 0.000 0.834 66 D CB -0.419 40.376 40.800 -0.008 0.000 1.009 66 D HN 0.687 nan 8.370 nan 0.000 0.507 67 G N 2.102 110.889 108.800 -0.022 0.000 2.203 67 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 67 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 67 G C 0.716 175.612 174.900 -0.006 0.000 1.012 67 G CA 0.632 45.722 45.100 -0.016 0.000 0.749 67 G HN 0.664 nan 8.290 nan 0.000 0.512 68 R N -1.691 118.811 120.500 0.003 0.000 2.518 68 R HA 0.316 4.655 4.340 -0.000 0.000 0.419 68 R C -0.320 175.979 176.300 -0.001 0.000 0.902 68 R CA 0.141 56.244 56.100 0.006 0.000 1.146 68 R CB -0.128 30.186 30.300 0.024 0.000 1.652 68 R HN 0.165 nan 8.270 nan 0.000 0.555 69 T N 2.755 117.299 114.554 -0.017 0.000 3.053 69 T HA 0.342 4.692 4.350 -0.000 0.000 0.363 69 T C -2.585 172.071 174.700 -0.072 0.000 1.239 69 T CA -1.553 60.520 62.100 -0.045 0.000 1.071 69 T CB 1.547 70.384 68.868 -0.052 0.000 1.089 69 T HN -0.036 nan 8.240 nan 0.000 0.527 70 P HA 0.209 nan 4.420 nan 0.000 0.261 70 P C 1.142 178.379 177.300 -0.105 0.000 1.173 70 P CA 1.153 64.210 63.100 -0.071 0.000 0.760 70 P CB 0.242 31.908 31.700 -0.057 0.000 0.783 71 G N 1.744 110.482 108.800 -0.103 0.000 2.157 71 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.248 71 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.248 71 G C 0.375 175.167 174.900 -0.180 0.000 0.979 71 G CA 0.212 45.238 45.100 -0.124 0.000 0.650 71 G HN 0.799 nan 8.290 nan 0.000 0.529 72 S N -0.099 115.490 115.700 -0.186 0.000 2.669 72 S HA 0.870 5.339 4.470 -0.000 0.000 0.270 72 S C 0.492 174.976 174.600 -0.194 0.000 1.225 72 S CA -0.608 57.434 58.200 -0.264 0.000 0.991 72 S CB 1.778 64.843 63.200 -0.226 0.000 0.987 72 S HN 0.568 nan 8.310 nan 0.000 0.552 73 R N 0.712 121.080 120.500 -0.219 0.000 2.856 73 R HA 0.506 4.845 4.340 -0.000 0.000 0.258 73 R C -0.880 175.370 176.300 -0.083 0.000 1.066 73 R CA -0.874 55.159 56.100 -0.112 0.000 1.045 73 R CB -0.104 30.163 30.300 -0.055 0.000 1.178 73 R HN 0.774 nan 8.270 nan 0.000 0.499 74 N N 1.125 119.806 118.700 -0.031 0.000 2.765 74 N HA 0.167 4.907 4.740 -0.000 0.000 0.277 74 N C 0.316 175.857 175.510 0.052 0.000 1.750 74 N CA -0.083 52.977 53.050 0.017 0.000 0.827 74 N CB 0.123 38.616 38.487 0.009 0.000 1.200 74 N HN 0.587 nan 8.380 nan 0.000 0.494 75 L N -0.520 120.732 121.223 0.049 0.000 2.131 75 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 75 L C 1.731 178.730 176.870 0.214 0.000 1.092 75 L CA 0.934 55.831 54.840 0.095 0.000 0.759 75 L CB -0.236 41.807 42.059 -0.027 0.000 0.903 75 L HN 0.444 nan 8.230 nan 0.000 0.435 76 c N -0.481 118.296 118.600 0.295 0.000 2.500 76 c HA 0.035 4.604 4.570 -0.000 0.000 0.273 76 c C 1.400 175.561 174.090 0.119 0.000 1.428 76 c CA -0.067 56.395 56.329 0.222 0.000 1.766 76 c CB -1.583 41.064 42.510 0.228 0.000 1.817 76 c HN 0.754 nan 8.230 nan 0.000 0.543 77 N N -0.260 118.497 118.700 0.094 0.000 2.727 77 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 77 N C -1.051 174.481 175.510 0.036 0.000 1.040 77 N CA 0.485 53.567 53.050 0.052 0.000 0.712 77 N CB -1.102 37.411 38.487 0.044 0.000 0.912 77 N HN 0.529 nan 8.380 nan 0.000 0.545 78 I N -0.060 120.531 120.570 0.035 0.000 2.722 78 I HA 0.597 4.767 4.170 -0.000 0.000 0.295 78 I C -2.390 173.719 176.117 -0.013 0.000 1.161 78 I CA -2.185 59.123 61.300 0.013 0.000 1.032 78 I CB 2.037 40.051 38.000 0.023 0.000 1.244 78 I HN -0.072 nan 8.210 nan 0.000 0.421 79 P HA 0.215 nan 4.420 nan 0.000 0.275 79 P C 0.426 177.647 177.300 -0.132 0.000 1.228 79 P CA -0.241 62.814 63.100 -0.075 0.000 0.786 79 P CB 0.622 32.283 31.700 -0.065 0.000 0.927 80 c N 0.713 119.160 118.600 -0.256 0.000 2.422 80 c HA -0.128 4.442 4.570 -0.000 0.000 0.279 80 c C 2.749 176.583 174.090 -0.427 0.000 1.305 80 c CA 1.753 57.772 56.329 -0.516 0.000 1.757 80 c CB -1.813 39.959 42.510 -1.231 0.000 1.962 80 c HN 0.700 nan 8.230 nan 0.000 0.499 81 S N 1.897 117.438 115.700 -0.265 0.000 2.423 81 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 81 S C 1.967 176.538 174.600 -0.048 0.000 1.014 81 S CA 1.227 59.362 58.200 -0.107 0.000 0.965 81 S CB -0.518 62.645 63.200 -0.061 0.000 0.785 81 S HN 0.622 nan 8.310 nan 0.000 0.495 82 A N 2.056 124.844 122.820 -0.054 0.000 1.978 82 A HA 0.090 4.410 4.320 -0.000 0.000 0.220 82 A C 2.189 179.768 177.584 -0.008 0.000 1.170 82 A CA 1.361 53.384 52.037 -0.024 0.000 0.636 82 A CB -0.867 18.118 19.000 -0.025 0.000 0.810 82 A HN 0.590 nan 8.150 nan 0.000 0.448 83 L N -1.217 120.001 121.223 -0.009 0.000 2.465 83 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 83 L C 1.235 178.152 176.870 0.080 0.000 1.145 83 L CA 0.147 55.010 54.840 0.039 0.000 0.834 83 L CB -0.173 41.934 42.059 0.081 0.000 0.944 83 L HN 0.255 nan 8.230 nan 0.000 0.451 84 L N -1.278 119.991 121.223 0.077 0.000 2.667 84 L HA 0.174 4.514 4.340 -0.000 0.000 0.232 84 L C 1.145 178.064 176.870 0.082 0.000 1.138 84 L CA 0.456 55.358 54.840 0.104 0.000 0.921 84 L CB -0.184 41.949 42.059 0.123 0.000 1.180 84 L HN -0.009 nan 8.230 nan 0.000 0.487 85 S N -0.937 114.800 115.700 0.063 0.000 2.580 85 S HA 0.093 4.562 4.470 -0.000 0.000 0.274 85 S C 1.621 176.283 174.600 0.102 0.000 1.329 85 S CA 0.302 58.539 58.200 0.062 0.000 1.036 85 S CB 0.853 64.076 63.200 0.038 0.000 0.919 85 S HN 0.448 nan 8.310 nan 0.000 0.515 86 S N 2.266 118.029 115.700 0.104 0.000 2.447 86 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 86 S C 0.514 175.237 174.600 0.206 0.000 1.006 86 S CA 0.405 58.699 58.200 0.157 0.000 0.957 86 S CB -0.293 62.934 63.200 0.046 0.000 0.773 86 S HN 0.783 nan 8.310 nan 0.000 0.507 87 D N 1.872 122.342 120.400 0.117 0.000 2.352 87 D HA 0.146 4.786 4.640 -0.000 0.000 0.245 87 D C 0.937 177.250 176.300 0.022 0.000 1.224 87 D CA -0.402 53.655 54.000 0.095 0.000 0.879 87 D CB 0.377 41.215 40.800 0.062 0.000 1.057 87 D HN 0.119 nan 8.370 nan 0.000 0.491 88 I N 3.217 123.767 120.570 -0.033 0.000 3.241 88 I HA -0.170 3.999 4.170 -0.000 0.000 0.280 88 I C 1.952 177.856 176.117 -0.356 0.000 1.320 88 I CA 0.477 61.651 61.300 -0.209 0.000 1.413 88 I CB -1.311 36.483 38.000 -0.342 0.000 1.060 88 I HN 0.329 nan 8.210 nan 0.000 0.500 89 T N 1.811 116.167 114.554 -0.329 0.000 2.635 89 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 89 T C 2.164 176.734 174.700 -0.216 0.000 1.040 89 T CA 1.981 63.878 62.100 -0.338 0.000 1.156 89 T CB -0.209 68.609 68.868 -0.083 0.000 0.863 89 T HN 0.517 nan 8.240 nan 0.000 0.430 90 A N 1.067 123.813 122.820 -0.124 0.000 1.877 90 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 90 A C 2.657 180.188 177.584 -0.089 0.000 1.186 90 A CA 2.070 54.058 52.037 -0.081 0.000 0.620 90 A CB -1.081 17.895 19.000 -0.040 0.000 0.822 90 A HN 0.418 nan 8.150 nan 0.000 0.443 91 S N -0.629 115.011 115.700 -0.099 0.000 2.365 91 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 91 S C 1.912 176.422 174.600 -0.150 0.000 1.039 91 S CA 1.633 59.779 58.200 -0.089 0.000 1.033 91 S CB -0.447 62.702 63.200 -0.086 0.000 0.887 91 S HN 0.358 nan 8.310 nan 0.000 0.447 92 V N 2.027 121.786 119.914 -0.257 0.000 2.427 92 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 92 V C 1.878 177.799 176.094 -0.288 0.000 1.051 92 V CA 1.657 63.757 62.300 -0.333 0.000 1.048 92 V CB -0.875 30.677 31.823 -0.452 0.000 0.666 92 V HN 0.498 nan 8.190 nan 0.000 0.456 93 N N -0.917 117.656 118.700 -0.212 0.000 2.106 93 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 93 N C 1.948 177.388 175.510 -0.117 0.000 1.029 93 N CA 1.517 54.471 53.050 -0.160 0.000 0.848 93 N CB -0.266 38.163 38.487 -0.097 0.000 1.007 93 N HN 0.453 nan 8.380 nan 0.000 0.423 94 c N 1.008 119.560 118.600 -0.081 0.000 2.432 94 c HA -0.037 4.532 4.570 -0.000 0.000 0.277 94 c C 2.926 176.945 174.090 -0.118 0.000 1.249 94 c CA 1.091 57.385 56.329 -0.059 0.000 1.725 94 c CB -1.164 41.340 42.510 -0.010 0.000 2.028 94 c HN 0.494 nan 8.230 nan 0.000 0.477 95 A N 0.091 122.874 122.820 -0.062 0.000 1.908 95 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 95 A C 2.168 179.809 177.584 0.095 0.000 1.181 95 A CA 2.048 54.145 52.037 0.099 0.000 0.627 95 A CB -0.582 18.483 19.000 0.108 0.000 0.818 95 A HN 0.774 nan 8.150 nan 0.000 0.445 96 K N -0.503 119.828 120.400 -0.114 0.000 2.097 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 96 K C 2.161 178.820 176.600 0.097 0.000 1.050 96 K CA 1.557 57.770 56.287 -0.123 0.000 0.938 96 K CB -0.122 32.013 32.500 -0.609 0.000 0.718 96 K HN 0.562 nan 8.250 nan 0.000 0.442 97 K N 1.547 121.950 120.400 0.005 0.000 2.057 97 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 97 K C 1.881 178.457 176.600 -0.040 0.000 1.049 97 K CA 1.239 57.551 56.287 0.042 0.000 0.931 97 K CB -0.073 32.467 32.500 0.067 0.000 0.714 97 K HN 0.025 nan 8.250 nan 0.000 0.440 98 I N 0.373 120.769 120.570 -0.290 0.000 2.226 98 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 98 I C 2.152 178.191 176.117 -0.130 0.000 1.100 98 I CA 0.839 61.818 61.300 -0.535 0.000 1.374 98 I CB -0.094 37.392 38.000 -0.857 0.000 1.057 98 I HN 0.022 nan 8.210 nan 0.000 0.413 99 V N 0.525 120.497 119.914 0.096 0.000 2.379 99 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 99 V C 1.556 177.754 176.094 0.174 0.000 1.044 99 V CA 1.359 63.780 62.300 0.203 0.000 1.036 99 V CB -0.496 31.608 31.823 0.468 0.000 0.664 99 V HN 0.550 nan 8.190 nan 0.000 0.453 105 M N 1.234 120.618 119.600 -0.360 0.000 2.562 105 M HA 0.044 4.523 4.480 -0.000 0.000 0.257 105 M C 1.840 177.978 176.300 -0.270 0.000 1.099 105 M CA 0.369 55.228 55.300 -0.735 0.000 1.099 105 M CB -0.336 30.928 32.600 -2.227 0.000 1.427 105 M HN 0.347 nan 8.290 nan 0.000 0.489 106 N N 1.556 120.304 118.700 0.080 0.000 2.405 106 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 106 N C 1.579 177.164 175.510 0.125 0.000 1.021 106 N CA 1.378 54.583 53.050 0.260 0.000 0.891 106 N CB -0.224 38.379 38.487 0.194 0.000 0.955 106 N HN 0.387 nan 8.380 nan 0.000 0.443 107 A N -0.132 122.664 122.820 -0.041 0.000 2.015 107 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 107 A C 0.657 178.092 177.584 -0.248 0.000 1.163 107 A CA 0.354 52.255 52.037 -0.227 0.000 0.646 107 A CB -0.292 18.407 19.000 -0.502 0.000 0.806 107 A HN 0.290 nan 8.150 nan 0.000 0.448 108 W N 0.778 122.052 121.300 -0.043 0.000 2.507 108 W HA 0.319 4.979 4.660 -0.000 0.000 0.334 108 W C 0.673 177.271 176.519 0.132 0.000 1.165 108 W CA -0.631 56.727 57.345 0.023 0.000 1.460 108 W CB 0.541 29.969 29.460 -0.053 0.000 1.404 108 W HN 0.027 nan 8.180 nan 0.000 0.435 109 V N 3.723 123.768 119.914 0.219 0.000 2.407 109 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 109 V C 2.301 178.459 176.094 0.108 0.000 1.055 109 V CA 2.549 64.934 62.300 0.143 0.000 1.049 109 V CB -0.924 30.942 31.823 0.072 0.000 0.662 109 V HN 0.664 nan 8.190 nan 0.000 0.455 110 A N -0.823 122.069 122.820 0.121 0.000 1.877 110 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 110 A C 1.947 179.501 177.584 -0.050 0.000 1.186 110 A CA 1.865 53.899 52.037 -0.005 0.000 0.620 110 A CB -0.983 18.044 19.000 0.045 0.000 0.822 110 A HN 0.720 nan 8.150 nan 0.000 0.443 111 W N 0.681 121.944 121.300 -0.061 0.000 2.302 111 W HA -0.267 4.393 4.660 0.000 0.000 0.320 111 W C 2.423 178.891 176.519 -0.085 0.000 1.241 111 W CA 2.502 59.790 57.345 -0.095 0.000 1.264 111 W CB -0.249 29.147 29.460 -0.108 0.000 1.154 111 W HN 0.269 nan 8.180 nan 0.000 0.483 112 R N 0.067 120.537 120.500 -0.049 0.000 2.105 112 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 112 R C 1.733 177.814 176.300 -0.364 0.000 1.135 112 R CA 2.119 58.028 56.100 -0.319 0.000 0.967 112 R CB -0.698 29.640 30.300 0.063 0.000 0.861 112 R HN 0.428 nan 8.270 nan 0.000 0.442 113 N N -1.054 117.496 118.700 -0.250 0.000 2.409 113 N HA 0.016 4.755 4.740 -0.000 0.000 0.174 113 N C 1.348 176.695 175.510 -0.272 0.000 1.037 113 N CA 0.264 53.182 53.050 -0.220 0.000 0.898 113 N CB 0.374 38.767 38.487 -0.156 0.000 1.010 113 N HN 0.064 nan 8.380 nan 0.000 0.445 114 R N -0.866 119.416 120.500 -0.363 0.000 2.369 114 R HA 0.295 4.635 4.340 -0.000 0.000 0.210 114 R C 0.952 177.089 176.300 -0.270 0.000 0.881 114 R CA 0.394 56.265 56.100 -0.383 0.000 1.031 114 R CB 0.261 30.095 30.300 -0.778 0.000 1.184 114 R HN 0.271 nan 8.270 nan 0.000 0.581 115 c N 0.529 118.886 118.600 -0.405 0.000 2.374 115 c HA 0.221 4.790 4.570 -0.000 0.000 0.412 115 c C 1.167 174.975 174.090 -0.471 0.000 1.421 115 c CA -0.510 55.618 56.329 -0.336 0.000 2.484 115 c CB 0.079 42.381 42.510 -0.347 0.000 2.598 115 c HN 0.242 nan 8.230 nan 0.000 0.584 116 K N 1.282 121.065 120.400 -1.028 0.000 2.491 116 K HA 0.301 4.621 4.320 -0.000 0.000 0.279 116 K C 1.099 177.483 176.600 -0.360 0.000 1.026 116 K CA 1.398 57.172 56.287 -0.856 0.000 1.070 116 K CB -0.203 31.518 32.500 -1.299 0.000 0.887 116 K HN 0.723 nan 8.250 nan 0.000 0.481 117 G N 2.432 111.134 108.800 -0.163 0.000 2.397 117 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.211 117 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.211 117 G C 0.381 175.259 174.900 -0.036 0.000 1.077 117 G CA 0.225 45.273 45.100 -0.086 0.000 0.649 117 G HN 0.902 nan 8.290 nan 0.000 0.511 118 T N -0.574 113.960 114.554 -0.035 0.000 2.619 118 T HA 0.369 4.719 4.350 -0.000 0.000 0.330 118 T C 0.365 175.103 174.700 0.063 0.000 1.037 118 T CA 0.893 63.006 62.100 0.021 0.000 1.005 118 T CB 0.814 69.715 68.868 0.056 0.000 1.084 118 T HN 0.368 nan 8.240 nan 0.000 0.521 119 D N 0.476 120.919 120.400 0.073 0.000 2.600 119 D HA 0.149 4.789 4.640 -0.000 0.000 0.226 119 D C 1.534 177.924 176.300 0.150 0.000 1.119 119 D CA -0.106 53.943 54.000 0.082 0.000 1.051 119 D CB -0.656 40.169 40.800 0.043 0.000 1.106 119 D HN 0.525 nan 8.370 nan 0.000 0.491 120 V N 0.880 120.916 119.914 0.203 0.000 2.720 120 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 120 V C 2.088 178.388 176.094 0.344 0.000 1.082 120 V CA 1.302 63.810 62.300 0.347 0.000 1.101 120 V CB -0.799 31.203 31.823 0.298 0.000 0.693 120 V HN 0.481 nan 8.190 nan 0.000 0.479 121 Q N 0.931 120.855 119.800 0.207 0.000 2.234 121 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 121 Q C 2.225 178.302 176.000 0.127 0.000 0.980 121 Q CA 1.865 57.764 55.803 0.159 0.000 0.869 121 Q CB -0.293 28.507 28.738 0.104 0.000 0.912 121 Q HN 0.755 nan 8.270 nan 0.000 0.436 122 A N -0.378 122.487 122.820 0.075 0.000 2.070 122 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 122 A C 1.268 178.782 177.584 -0.116 0.000 1.159 122 A CA 0.873 52.876 52.037 -0.056 0.000 0.656 122 A CB -0.949 17.961 19.000 -0.151 0.000 0.800 122 A HN 0.601 nan 8.150 nan 0.000 0.453 123 W N -0.019 121.331 121.300 0.082 0.000 2.699 123 W HA 0.106 4.766 4.660 0.000 0.000 0.249 123 W C 1.457 178.015 176.519 0.064 0.000 1.280 123 W CA 0.851 58.251 57.345 0.092 0.000 1.345 123 W CB -0.126 29.411 29.460 0.128 0.000 1.128 123 W HN 0.502 nan 8.180 nan 0.000 0.642 124 I N -2.458 118.240 120.570 0.213 0.000 3.936 124 I HA 0.357 4.527 4.170 -0.000 0.000 0.330 124 I C 0.547 176.706 176.117 0.070 0.000 1.509 124 I CA -0.646 60.733 61.300 0.131 0.000 1.126 124 I CB -0.287 37.790 38.000 0.128 0.000 1.115 124 I HN -0.343 nan 8.210 nan 0.000 0.424 125 R N 2.373 122.897 120.500 0.041 0.000 2.502 125 R HA 0.249 4.588 4.340 -0.000 0.000 0.292 125 R C 1.188 177.494 176.300 0.009 0.000 0.998 125 R CA 1.122 57.229 56.100 0.011 0.000 1.056 125 R CB 0.283 30.569 30.300 -0.022 0.000 0.939 125 R HN 0.653 nan 8.270 nan 0.000 0.411 126 G N 2.073 110.879 108.800 0.010 0.000 2.160 126 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 126 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 126 G C 0.201 175.107 174.900 0.010 0.000 1.008 126 G CA 0.044 45.148 45.100 0.006 0.000 0.724 126 G HN 0.617 nan 8.290 nan 0.000 0.514 127 c N 0.000 118.610 118.600 0.016 0.000 2.653 127 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 127 c CA 0.000 56.338 56.329 0.016 0.000 1.963 127 c CB 0.000 42.524 42.510 0.023 0.000 2.134 127 c HN 0.000 nan 8.230 nan 0.000 0.568