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 1fgv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScATSGYTFT EYTMHWMRQA PGKGLEWVAG DATA SEQUENCE INPKNGGTSY ADSVKGRFTI SVDKSKNTLY LQMNSLRAED TAVYYcARWR DATA SEQUENCE GLXXXXDVRY FDVWGQGTLV TVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 1.361 121.313 119.914 0.063 0.000 2.572 2 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 2 V C 0.313 176.453 176.094 0.075 0.000 1.039 2 V CA 0.632 62.990 62.300 0.097 0.000 1.055 2 V CB 0.926 32.736 31.823 -0.022 0.000 0.969 2 V HN 0.724 nan 8.190 nan 0.000 0.482 3 Q N 3.472 123.335 119.800 0.105 0.000 2.377 3 Q HA 0.652 4.992 4.340 -0.000 0.000 0.279 3 Q C -2.167 173.888 176.000 0.092 0.000 1.049 3 Q CA -0.827 55.023 55.803 0.079 0.000 0.825 3 Q CB 2.210 30.984 28.738 0.060 0.000 1.401 3 Q HN 0.571 nan 8.270 nan 0.000 0.404 4 L N 2.752 124.020 121.223 0.075 0.000 2.376 4 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 4 L C -1.344 175.563 176.870 0.062 0.000 0.987 4 L CA -0.506 54.371 54.840 0.063 0.000 0.828 4 L CB 2.190 44.275 42.059 0.043 0.000 1.249 4 L HN 0.452 nan 8.230 nan 0.000 0.409 5 V N 3.270 123.212 119.914 0.047 0.000 2.482 5 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 5 V C -0.399 175.733 176.094 0.064 0.000 1.026 5 V CA -0.805 61.529 62.300 0.057 0.000 0.856 5 V CB 1.830 33.678 31.823 0.041 0.000 1.001 5 V HN 0.719 nan 8.190 nan 0.000 0.424 6 E N 3.134 123.391 120.200 0.096 0.000 2.222 6 E HA 0.815 5.165 4.350 -0.000 0.000 0.272 6 E C -0.419 176.246 176.600 0.109 0.000 0.982 6 E CA -0.597 55.885 56.400 0.136 0.000 0.842 6 E CB 2.196 32.020 29.700 0.207 0.000 1.144 6 E HN 0.720 nan 8.360 nan 0.000 0.397 7 S N 0.001 115.768 115.700 0.111 0.000 2.688 7 S HA 0.867 5.337 4.470 -0.000 0.000 0.275 7 S C 0.055 174.689 174.600 0.057 0.000 1.175 7 S CA -0.404 57.839 58.200 0.071 0.000 0.818 7 S CB 1.659 64.893 63.200 0.056 0.000 1.157 7 S HN 1.091 nan 8.310 nan 0.000 0.482 8 G N -1.154 107.658 108.800 0.021 0.000 2.661 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.685 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.685 8 G C 0.432 175.305 174.900 -0.044 0.000 1.298 8 G CA 0.150 45.240 45.100 -0.017 0.000 0.855 8 G HN 2.837 nan 8.290 nan 0.000 0.560 9 G N -1.790 106.958 108.800 -0.086 0.000 2.549 9 G HA2 0.537 4.497 3.960 -0.000 0.000 0.404 9 G HA3 0.537 4.497 3.960 -0.000 0.000 0.404 9 G C 0.855 175.720 174.900 -0.060 0.000 1.292 9 G CA 0.989 46.034 45.100 -0.091 0.000 0.935 9 G HN 3.220 nan 8.290 nan 0.000 0.512 10 G N -1.550 107.224 108.800 -0.043 0.000 2.317 10 G HA2 0.452 4.412 3.960 -0.000 0.000 0.196 10 G HA3 0.452 4.412 3.960 -0.000 0.000 0.196 10 G C -0.781 174.102 174.900 -0.028 0.000 1.255 10 G CA 0.265 45.348 45.100 -0.028 0.000 1.243 10 G HN 2.159 nan 8.290 nan 0.000 0.535 11 L N 0.689 121.896 121.223 -0.027 0.000 2.385 11 L HA 0.811 5.151 4.340 -0.000 0.000 0.273 11 L C 0.070 176.923 176.870 -0.028 0.000 0.990 11 L CA -0.842 53.986 54.840 -0.021 0.000 0.821 11 L CB 1.889 43.941 42.059 -0.011 0.000 1.279 11 L HN 1.390 nan 8.230 nan 0.000 0.412 12 V N 0.828 120.724 119.914 -0.029 0.000 3.141 12 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 12 V C -0.761 175.321 176.094 -0.020 0.000 1.157 12 V CA -0.904 61.377 62.300 -0.031 0.000 1.041 12 V CB 1.746 33.540 31.823 -0.049 0.000 1.071 12 V HN 0.736 nan 8.190 nan 0.000 0.441 13 Q N 1.146 120.935 119.800 -0.018 0.000 2.260 13 Q HA 0.545 4.885 4.340 -0.000 0.000 0.238 13 Q C -2.626 173.369 176.000 -0.009 0.000 0.948 13 Q CA -1.787 54.010 55.803 -0.011 0.000 0.895 13 Q CB 0.601 29.332 28.738 -0.011 0.000 1.218 13 Q HN 0.603 nan 8.270 nan 0.000 0.470 14 P HA 0.030 nan 4.420 nan 0.000 0.264 14 P C 0.268 177.567 177.300 -0.002 0.000 1.183 14 P CA 1.387 64.489 63.100 0.003 0.000 0.763 14 P CB 0.433 32.136 31.700 0.006 0.000 0.807 15 G N 1.670 110.469 108.800 -0.001 0.000 2.213 15 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 15 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 15 G C 0.657 175.546 174.900 -0.017 0.000 0.991 15 G CA -0.161 44.935 45.100 -0.006 0.000 0.629 15 G HN 0.886 nan 8.290 nan 0.000 0.517 16 G N -0.008 108.777 108.800 -0.024 0.000 2.651 16 G HA2 0.637 4.597 3.960 -0.000 0.000 0.260 16 G HA3 0.637 4.597 3.960 -0.000 0.000 0.260 16 G C 0.301 175.164 174.900 -0.062 0.000 1.216 16 G CA 1.007 46.082 45.100 -0.042 0.000 0.913 16 G HN 1.713 nan 8.290 nan 0.000 0.535 17 S N -1.175 114.474 115.700 -0.086 0.000 2.549 17 S HA 0.786 5.256 4.470 -0.000 0.000 0.280 17 S C -0.910 173.599 174.600 -0.151 0.000 1.109 17 S CA -0.833 57.292 58.200 -0.125 0.000 0.905 17 S CB 1.934 65.070 63.200 -0.106 0.000 1.081 17 S HN 0.554 nan 8.310 nan 0.000 0.477 18 L N 1.099 122.192 121.223 -0.217 0.000 2.415 18 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 18 L C -0.689 176.017 176.870 -0.274 0.000 1.010 18 L CA -0.865 53.842 54.840 -0.222 0.000 0.826 18 L CB 2.323 44.236 42.059 -0.244 0.000 1.405 18 L HN 0.640 nan 8.230 nan 0.000 0.410 19 R N 2.103 122.470 120.500 -0.222 0.000 2.473 19 R HA 0.464 4.804 4.340 -0.000 0.000 0.303 19 R C -1.620 174.584 176.300 -0.160 0.000 1.002 19 R CA -0.803 55.175 56.100 -0.203 0.000 0.884 19 R CB 1.518 31.733 30.300 -0.142 0.000 1.173 19 R HN 0.329 nan 8.270 nan 0.000 0.464 20 L N 1.707 122.775 121.223 -0.258 0.000 2.395 20 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 20 L C 0.290 177.220 176.870 0.100 0.000 1.133 20 L CA 0.283 55.012 54.840 -0.185 0.000 0.812 20 L CB 1.574 43.298 42.059 -0.558 0.000 1.125 20 L HN 0.512 nan 8.230 nan 0.000 0.452 21 S N 0.474 116.306 115.700 0.220 0.000 2.536 21 S HA 0.532 5.002 4.470 -0.000 0.000 0.298 21 S C -1.094 173.658 174.600 0.254 0.000 1.083 21 S CA -0.556 57.780 58.200 0.226 0.000 0.995 21 S CB 1.727 65.022 63.200 0.158 0.000 1.058 21 S HN 0.691 nan 8.310 nan 0.000 0.488 22 c N 3.632 122.296 118.600 0.107 0.000 2.801 22 c HA 0.762 5.332 4.570 -0.000 0.000 0.296 22 c C 0.184 174.230 174.090 -0.073 0.000 1.054 22 c CA -0.509 55.827 56.329 0.012 0.000 1.442 22 c CB -1.536 40.871 42.510 -0.172 0.000 1.860 22 c HN 0.951 nan 8.230 nan 0.000 0.459 23 A N 4.631 127.418 122.820 -0.055 0.000 2.328 23 A HA 0.715 5.035 4.320 -0.000 0.000 0.284 23 A C 0.546 178.100 177.584 -0.050 0.000 1.160 23 A CA 0.239 52.220 52.037 -0.092 0.000 0.818 23 A CB 0.465 19.427 19.000 -0.064 0.000 1.087 23 A HN 1.168 nan 8.150 nan 0.000 0.504 24 T N -0.174 114.333 114.554 -0.079 0.000 2.950 24 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 24 T C -0.106 174.555 174.700 -0.064 0.000 1.035 24 T CA 0.044 62.150 62.100 0.010 0.000 1.028 24 T CB 1.447 70.404 68.868 0.150 0.000 1.109 24 T HN 1.584 nan 8.240 nan 0.000 0.514 25 S N -1.018 114.685 115.700 0.005 0.000 2.596 25 S HA 0.744 5.214 4.470 -0.000 0.000 0.270 25 S C 0.651 175.291 174.600 0.067 0.000 1.155 25 S CA -0.318 57.863 58.200 -0.033 0.000 0.827 25 S CB 1.024 64.216 63.200 -0.014 0.000 1.130 25 S HN 2.360 nan 8.310 nan 0.000 0.467 26 G N -0.167 108.656 108.800 0.040 0.000 2.176 26 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.232 26 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.232 26 G C -0.330 174.692 174.900 0.204 0.000 0.986 26 G CA 0.738 45.906 45.100 0.113 0.000 0.643 26 G HN 2.103 nan 8.290 nan 0.000 0.522 27 Y N -2.147 118.173 120.300 0.032 0.000 2.689 27 Y HA 0.709 5.259 4.550 0.000 0.000 0.333 27 Y C -0.052 175.922 175.900 0.123 0.000 1.208 27 Y CA -0.955 57.179 58.100 0.058 0.000 1.055 27 Y CB 0.312 38.758 38.460 -0.022 0.000 1.304 27 Y HN 0.130 nan 8.280 nan 0.000 0.455 28 T N 3.789 118.491 114.554 0.246 0.000 2.750 28 T HA 0.042 4.392 4.350 -0.000 0.000 0.286 28 T C 0.650 175.465 174.700 0.191 0.000 0.911 28 T CA 0.074 62.269 62.100 0.159 0.000 1.130 28 T CB -0.307 68.674 68.868 0.188 0.000 0.873 28 T HN 0.630 nan 8.240 nan 0.000 0.536 29 F N 4.011 123.831 119.950 -0.217 0.000 2.087 29 F HA -0.237 4.290 4.527 0.000 0.000 0.299 29 F C 2.600 178.465 175.800 0.108 0.000 1.100 29 F CA 2.268 60.168 58.000 -0.167 0.000 1.226 29 F CB -0.697 38.191 39.000 -0.187 0.000 0.983 29 F HN 0.622 nan 8.300 nan 0.000 0.479 30 T N -2.878 111.697 114.554 0.035 0.000 3.118 30 T HA -0.039 4.311 4.350 -0.000 0.000 0.260 30 T C 1.324 175.998 174.700 -0.044 0.000 1.139 30 T CA 0.756 62.815 62.100 -0.068 0.000 1.085 30 T CB -0.276 68.606 68.868 0.023 0.000 0.934 30 T HN 0.190 nan 8.240 nan 0.000 0.518 31 E N 0.447 120.677 120.200 0.050 0.000 2.489 31 E HA 0.197 4.546 4.350 -0.000 0.000 0.193 31 E C -0.871 175.562 176.600 -0.278 0.000 1.057 31 E CA 0.160 56.506 56.400 -0.090 0.000 0.866 31 E CB 0.031 29.669 29.700 -0.103 0.000 0.916 31 E HN 0.679 nan 8.360 nan 0.000 0.500 32 Y N -0.431 119.850 120.300 -0.032 0.000 2.504 32 Y HA 0.174 4.724 4.550 0.000 0.000 0.344 32 Y C 0.507 176.363 175.900 -0.074 0.000 1.023 32 Y CA -1.265 56.812 58.100 -0.039 0.000 1.020 32 Y CB 1.482 39.897 38.460 -0.075 0.000 1.282 32 Y HN -0.246 nan 8.280 nan 0.000 0.454 33 T N 0.731 115.364 114.554 0.132 0.000 2.904 33 T HA 0.641 4.991 4.350 -0.000 0.000 0.290 33 T C -0.188 174.531 174.700 0.031 0.000 1.018 33 T CA -0.691 61.417 62.100 0.014 0.000 1.075 33 T CB 0.641 69.514 68.868 0.008 0.000 0.986 33 T HN 0.405 nan 8.240 nan 0.000 0.523 34 M N 1.910 121.386 119.600 -0.206 0.000 2.530 34 M HA 0.464 4.944 4.480 -0.000 0.000 0.307 34 M C -1.138 174.900 176.300 -0.437 0.000 1.161 34 M CA -0.596 54.607 55.300 -0.162 0.000 0.903 34 M CB 1.981 34.489 32.600 -0.154 0.000 1.711 34 M HN 0.893 nan 8.290 nan 0.000 0.451 35 H N -0.711 118.324 119.070 -0.058 0.000 2.895 35 H HA 0.532 5.088 4.556 -0.000 0.000 0.373 35 H C -1.669 173.518 175.328 -0.234 0.000 1.174 35 H CA -0.315 55.731 56.048 -0.003 0.000 1.144 35 H CB 1.504 31.450 29.762 0.306 0.000 1.793 35 H HN 0.615 nan 8.280 nan 0.000 0.551 36 W N 1.845 123.172 121.300 0.045 0.000 2.478 36 W HA 0.557 5.217 4.660 -0.000 0.000 0.318 36 W C -0.625 175.898 176.519 0.008 0.000 1.062 36 W CA -0.558 56.815 57.345 0.047 0.000 1.210 36 W CB 1.203 30.710 29.460 0.078 0.000 1.325 36 W HN 0.269 nan 8.180 nan 0.000 0.496 37 M N 3.713 123.499 119.600 0.310 0.000 2.602 37 M HA 0.531 5.011 4.480 -0.000 0.000 0.312 37 M C -0.274 176.182 176.300 0.261 0.000 1.181 37 M CA -0.925 54.526 55.300 0.252 0.000 0.910 37 M CB 2.173 34.923 32.600 0.251 0.000 1.723 37 M HN 0.483 nan 8.290 nan 0.000 0.459 38 R N 0.762 121.320 120.500 0.096 0.000 2.867 38 R HA 0.791 5.131 4.340 -0.000 0.000 0.268 38 R C -1.381 174.923 176.300 0.008 0.000 1.014 38 R CA -1.028 54.980 56.100 -0.154 0.000 0.946 38 R CB 1.628 31.536 30.300 -0.653 0.000 1.208 38 R HN 0.635 nan 8.270 nan 0.000 0.477 39 Q N 1.518 121.300 119.800 -0.030 0.000 2.444 39 Q HA 0.457 4.797 4.340 -0.000 0.000 0.251 39 Q C -1.466 174.530 176.000 -0.006 0.000 0.939 39 Q CA -0.471 55.363 55.803 0.052 0.000 0.740 39 Q CB 2.025 30.867 28.738 0.174 0.000 1.308 39 Q HN 0.833 nan 8.270 nan 0.000 0.461 40 A N 4.528 127.343 122.820 -0.008 0.000 2.407 40 A HA 0.537 4.857 4.320 -0.000 0.000 0.248 40 A C -2.337 175.257 177.584 0.018 0.000 1.082 40 A CA -1.150 50.887 52.037 -0.001 0.000 0.785 40 A CB -0.055 18.951 19.000 0.011 0.000 1.020 40 A HN 0.580 nan 8.150 nan 0.000 0.489 41 P HA 0.290 nan 4.420 nan 0.000 0.267 41 P C 0.940 178.254 177.300 0.023 0.000 1.209 41 P CA 1.610 64.724 63.100 0.023 0.000 0.763 41 P CB 0.690 32.403 31.700 0.023 0.000 0.816 42 G N 1.505 110.319 108.800 0.023 0.000 2.184 42 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 42 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 42 G C 0.407 175.320 174.900 0.021 0.000 0.975 42 G CA 0.184 45.296 45.100 0.020 0.000 0.642 42 G HN 0.459 nan 8.290 nan 0.000 0.536 43 K N 0.242 120.657 120.400 0.026 0.000 2.583 43 K HA 0.780 5.100 4.320 -0.000 0.000 0.263 43 K C 1.148 177.767 176.600 0.033 0.000 1.038 43 K CA 0.026 56.330 56.287 0.028 0.000 1.031 43 K CB -0.018 32.500 32.500 0.031 0.000 1.399 43 K HN 0.365 nan 8.250 nan 0.000 0.531 44 G N -0.077 108.747 108.800 0.039 0.000 2.702 44 G HA2 0.441 4.401 3.960 -0.000 0.000 0.254 44 G HA3 0.441 4.401 3.960 -0.000 0.000 0.254 44 G C -0.802 174.137 174.900 0.066 0.000 1.380 44 G CA -0.488 44.638 45.100 0.043 0.000 1.042 44 G HN 0.132 nan 8.290 nan 0.000 0.557 45 L N 0.444 121.716 121.223 0.081 0.000 2.395 45 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 45 L C 0.317 177.277 176.870 0.150 0.000 1.133 45 L CA -0.148 54.769 54.840 0.129 0.000 0.812 45 L CB 1.111 43.261 42.059 0.152 0.000 1.125 45 L HN 0.668 nan 8.230 nan 0.000 0.452 46 E N 1.961 122.264 120.200 0.172 0.000 2.290 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.274 46 E C -1.614 175.147 176.600 0.268 0.000 0.889 46 E CA -0.730 55.785 56.400 0.192 0.000 0.760 46 E CB 1.453 31.229 29.700 0.127 0.000 1.206 46 E HN 0.514 nan 8.360 nan 0.000 0.419 47 W N 5.535 126.908 121.300 0.122 0.000 2.216 47 W HA 0.226 4.886 4.660 0.000 0.000 0.326 47 W C -0.336 176.278 176.519 0.159 0.000 1.319 47 W CA 0.005 57.436 57.345 0.143 0.000 1.213 47 W CB 0.991 30.533 29.460 0.136 0.000 1.171 47 W HN 0.367 nan 8.180 nan 0.000 0.557 48 V N 4.333 124.000 119.914 -0.412 0.000 2.911 48 V HA 0.486 4.606 4.120 -0.000 0.000 0.237 48 V C 0.634 176.147 176.094 -0.968 0.000 1.156 48 V CA 0.710 62.744 62.300 -0.443 0.000 1.180 48 V CB -0.549 31.294 31.823 0.034 0.000 0.932 48 V HN 0.737 nan 8.190 nan 0.000 0.483 49 A N -0.841 121.323 122.820 -1.093 0.000 2.594 49 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 49 A C -0.535 176.879 177.584 -0.283 0.000 1.061 49 A CA 0.197 51.827 52.037 -0.678 0.000 0.689 49 A CB 1.354 20.278 19.000 -0.127 0.000 1.280 49 A HN 0.570 nan 8.150 nan 0.000 0.406 50 G N -0.279 108.464 108.800 -0.095 0.000 2.660 50 G HA2 0.705 4.665 3.960 -0.000 0.000 0.294 50 G HA3 0.705 4.665 3.960 -0.000 0.000 0.294 50 G C -1.496 173.277 174.900 -0.211 0.000 1.369 50 G CA -0.438 44.587 45.100 -0.125 0.000 0.912 50 G HN 1.340 nan 8.290 nan 0.000 0.479 51 I N 0.679 121.078 120.570 -0.285 0.000 2.752 51 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 51 I C -1.611 174.401 176.117 -0.176 0.000 1.219 51 I CA -1.112 60.088 61.300 -0.166 0.000 1.030 51 I CB 2.485 40.442 38.000 -0.072 0.000 1.259 51 I HN 0.449 nan 8.210 nan 0.000 0.423 52 N N 8.291 126.922 118.700 -0.114 0.000 2.457 52 N HA 0.443 5.183 4.740 -0.000 0.000 0.250 52 N C -2.275 173.184 175.510 -0.086 0.000 0.982 52 N CA -2.420 50.571 53.050 -0.099 0.000 0.941 52 N CB 1.873 40.318 38.487 -0.069 0.000 1.120 52 N HN 0.297 nan 8.380 nan 0.000 0.505 53 P HA -0.022 nan 4.420 nan 0.000 0.226 53 P C 1.018 178.288 177.300 -0.050 0.000 1.153 53 P CA 0.727 63.763 63.100 -0.107 0.000 0.777 53 P CB 0.509 32.031 31.700 -0.296 0.000 0.794 54 K N 0.443 120.812 120.400 -0.052 0.000 2.057 54 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 54 K C 1.105 177.699 176.600 -0.011 0.000 1.050 54 K CA 1.538 57.808 56.287 -0.027 0.000 0.935 54 K CB -0.415 32.064 32.500 -0.035 0.000 0.715 54 K HN 0.341 nan 8.250 nan 0.000 0.439 55 N N -2.173 116.519 118.700 -0.013 0.000 2.160 55 N HA 0.075 4.815 4.740 -0.000 0.000 0.226 55 N C 0.715 176.228 175.510 0.006 0.000 1.256 55 N CA 0.600 53.648 53.050 -0.002 0.000 0.890 55 N CB 0.583 39.066 38.487 -0.006 0.000 1.116 55 N HN 0.112 nan 8.380 nan 0.000 0.517 56 G N -0.581 108.221 108.800 0.005 0.000 2.153 56 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 56 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 56 G C 0.418 175.325 174.900 0.012 0.000 0.994 56 G CA 0.028 45.139 45.100 0.018 0.000 0.698 56 G HN 0.777 nan 8.290 nan 0.000 0.521 57 G N 0.468 109.264 108.800 -0.006 0.000 2.334 57 G HA2 0.596 4.556 3.960 -0.000 0.000 0.261 57 G HA3 0.596 4.556 3.960 -0.000 0.000 0.261 57 G C 0.466 175.349 174.900 -0.029 0.000 1.257 57 G CA 1.126 46.220 45.100 -0.009 0.000 0.935 57 G HN 1.407 nan 8.290 nan 0.000 0.480 58 T N -0.727 113.810 114.554 -0.028 0.000 2.924 58 T HA 0.817 5.167 4.350 -0.000 0.000 0.291 58 T C -0.059 174.547 174.700 -0.158 0.000 1.045 58 T CA -0.506 61.522 62.100 -0.121 0.000 1.015 58 T CB 2.080 70.876 68.868 -0.121 0.000 1.103 58 T HN 1.048 nan 8.240 nan 0.000 0.496 59 S N 0.362 115.888 115.700 -0.290 0.000 2.556 59 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 59 S C -1.944 172.494 174.600 -0.270 0.000 1.135 59 S CA -0.989 57.165 58.200 -0.077 0.000 0.858 59 S CB 0.953 64.278 63.200 0.209 0.000 1.114 59 S HN 0.793 nan 8.310 nan 0.000 0.468 60 Y N 0.076 120.509 120.300 0.222 0.000 2.524 60 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 60 Y C 0.407 176.372 175.900 0.108 0.000 1.005 60 Y CA -0.934 57.162 58.100 -0.007 0.000 1.025 60 Y CB 1.870 40.318 38.460 -0.020 0.000 1.275 60 Y HN 1.082 nan 8.280 nan 0.000 0.460 61 A N 1.284 124.164 122.820 0.100 0.000 2.386 61 A HA 0.139 4.459 4.320 -0.000 0.000 0.248 61 A C 0.880 178.538 177.584 0.123 0.000 1.082 61 A CA -0.188 51.994 52.037 0.242 0.000 0.789 61 A CB 0.166 19.254 19.000 0.146 0.000 1.025 61 A HN 0.925 nan 8.150 nan 0.000 0.490 62 D N 1.006 121.477 120.400 0.119 0.000 2.218 62 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 62 D C 2.067 178.358 176.300 -0.014 0.000 0.976 62 D CA 1.855 55.887 54.000 0.053 0.000 0.853 62 D CB -0.015 40.821 40.800 0.060 0.000 0.939 62 D HN 0.676 nan 8.370 nan 0.000 0.481 63 S N 0.086 115.765 115.700 -0.034 0.000 2.481 63 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 63 S C 2.000 176.467 174.600 -0.222 0.000 0.996 63 S CA 0.895 59.040 58.200 -0.092 0.000 0.942 63 S CB -0.036 63.125 63.200 -0.065 0.000 0.768 63 S HN 0.267 nan 8.310 nan 0.000 0.520 64 V N -1.442 118.286 119.914 -0.311 0.000 3.502 64 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 64 V C 0.346 176.198 176.094 -0.403 0.000 1.461 64 V CA -0.573 61.350 62.300 -0.628 0.000 1.029 64 V CB -0.726 30.430 31.823 -1.111 0.000 0.843 64 V HN 0.464 nan 8.190 nan 0.000 0.438 65 K N 1.694 121.962 120.400 -0.221 0.000 2.472 65 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 65 K C 1.144 177.617 176.600 -0.211 0.000 1.028 65 K CA 0.903 57.062 56.287 -0.214 0.000 1.045 65 K CB 0.361 32.823 32.500 -0.063 0.000 0.902 65 K HN 0.860 nan 8.250 nan 0.000 0.478 66 G N 3.383 112.018 108.800 -0.275 0.000 2.336 66 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.233 66 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.233 66 G C 1.121 175.942 174.900 -0.133 0.000 1.053 66 G CA 0.294 45.287 45.100 -0.179 0.000 0.625 66 G HN 0.674 nan 8.290 nan 0.000 0.511 67 R N -0.896 119.538 120.500 -0.111 0.000 2.175 67 R HA 0.372 4.712 4.340 -0.000 0.000 0.202 67 R C 0.339 176.784 176.300 0.242 0.000 1.018 67 R CA 0.446 56.572 56.100 0.045 0.000 1.029 67 R CB 0.207 30.547 30.300 0.067 0.000 0.959 67 R HN 0.294 nan 8.270 nan 0.000 0.480 68 F N 0.501 120.329 119.950 -0.202 0.000 2.470 68 F HA 0.422 4.949 4.527 0.000 0.000 0.329 68 F C 0.287 175.962 175.800 -0.210 0.000 1.072 68 F CA -1.271 56.628 58.000 -0.168 0.000 0.989 68 F CB 1.821 40.761 39.000 -0.100 0.000 1.193 68 F HN -0.323 nan 8.300 nan 0.000 0.481 69 T N 3.466 118.093 114.554 0.122 0.000 2.879 69 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 69 T C -0.690 174.180 174.700 0.283 0.000 0.993 69 T CA -0.406 61.802 62.100 0.179 0.000 0.975 69 T CB 1.613 70.524 68.868 0.073 0.000 0.981 69 T HN 0.505 nan 8.240 nan 0.000 0.439 70 I N 3.573 124.393 120.570 0.416 0.000 2.428 70 I HA 0.702 4.872 4.170 -0.000 0.000 0.296 70 I C -0.061 176.204 176.117 0.247 0.000 0.985 70 I CA 0.048 61.520 61.300 0.287 0.000 1.260 70 I CB 0.814 38.952 38.000 0.230 0.000 1.389 70 I HN 0.825 nan 8.210 nan 0.000 0.484 71 S N 5.965 121.834 115.700 0.282 0.000 2.656 71 S HA 0.737 5.207 4.470 -0.000 0.000 0.273 71 S C -1.350 173.453 174.600 0.337 0.000 1.168 71 S CA -0.750 57.609 58.200 0.265 0.000 0.817 71 S CB 1.975 65.314 63.200 0.230 0.000 1.146 71 S HN 0.485 nan 8.310 nan 0.000 0.475 72 V N 0.858 120.961 119.914 0.315 0.000 2.925 72 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 72 V C -1.712 174.566 176.094 0.308 0.000 1.104 72 V CA -0.493 62.000 62.300 0.322 0.000 0.954 72 V CB 2.138 34.154 31.823 0.322 0.000 1.022 72 V HN 1.057 nan 8.190 nan 0.000 0.427 73 D N 2.946 123.476 120.400 0.217 0.000 2.453 73 D HA 0.367 5.007 4.640 -0.000 0.000 0.238 73 D C 0.620 176.912 176.300 -0.012 0.000 1.088 73 D CA -0.372 53.723 54.000 0.158 0.000 0.854 73 D CB 1.714 42.648 40.800 0.224 0.000 1.076 73 D HN 0.447 nan 8.370 nan 0.000 0.533 74 K N 0.917 121.363 120.400 0.077 0.000 2.211 74 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 74 K C 1.872 178.445 176.600 -0.045 0.000 1.050 74 K CA 1.119 57.448 56.287 0.070 0.000 0.945 74 K CB 0.191 32.796 32.500 0.175 0.000 0.732 74 K HN 0.412 nan 8.250 nan 0.000 0.451 75 S N 1.106 116.789 115.700 -0.029 0.000 2.406 75 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 75 S C 1.660 176.202 174.600 -0.095 0.000 1.020 75 S CA 0.827 59.000 58.200 -0.044 0.000 0.965 75 S CB -0.005 63.187 63.200 -0.014 0.000 0.798 75 S HN 0.169 nan 8.310 nan 0.000 0.488 76 K N 0.778 121.104 120.400 -0.123 0.000 2.404 76 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 76 K C -0.335 176.072 176.600 -0.321 0.000 1.023 76 K CA 0.012 56.205 56.287 -0.157 0.000 1.094 76 K CB -0.023 32.433 32.500 -0.074 0.000 0.841 76 K HN 0.213 nan 8.250 nan 0.000 0.523 77 N N 1.449 119.810 118.700 -0.565 0.000 2.721 77 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 77 N C -1.048 173.819 175.510 -1.072 0.000 1.072 77 N CA 1.250 53.614 53.050 -1.143 0.000 0.710 77 N CB -1.528 36.548 38.487 -0.685 0.000 0.993 77 N HN 0.114 nan 8.380 nan 0.000 0.547 78 T N 0.462 114.571 114.554 -0.742 0.000 2.855 78 T HA 0.597 4.947 4.350 -0.000 0.000 0.281 78 T C 0.215 174.662 174.700 -0.423 0.000 1.007 78 T CA -0.668 61.122 62.100 -0.518 0.000 1.009 78 T CB 2.310 70.899 68.868 -0.465 0.000 0.983 78 T HN 0.182 nan 8.240 nan 0.000 0.455 79 L N 3.344 124.407 121.223 -0.266 0.000 2.322 79 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 79 L C -1.717 175.058 176.870 -0.157 0.000 1.036 79 L CA -0.367 54.438 54.840 -0.057 0.000 0.807 79 L CB 0.560 42.646 42.059 0.044 0.000 1.226 79 L HN 0.590 nan 8.230 nan 0.000 0.433 80 Y N 4.282 124.806 120.300 0.373 0.000 2.576 80 Y HA 0.716 5.266 4.550 -0.000 0.000 0.346 80 Y C -1.033 175.008 175.900 0.235 0.000 1.018 80 Y CA -0.936 57.334 58.100 0.284 0.000 1.050 80 Y CB 1.972 40.498 38.460 0.110 0.000 1.280 80 Y HN 0.515 nan 8.280 nan 0.000 0.474 81 L N 2.572 123.794 121.223 -0.002 0.000 2.446 81 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 81 L C -1.137 175.506 176.870 -0.378 0.000 0.975 81 L CA -0.662 53.947 54.840 -0.384 0.000 0.848 81 L CB 1.603 42.918 42.059 -1.240 0.000 1.225 81 L HN 0.684 nan 8.230 nan 0.000 0.410 82 Q N 4.845 124.504 119.800 -0.235 0.000 2.279 82 Q HA 0.619 4.959 4.340 -0.000 0.000 0.256 82 Q C -1.372 174.379 176.000 -0.416 0.000 0.937 82 Q CA 0.333 55.980 55.803 -0.260 0.000 0.933 82 Q CB 1.116 29.772 28.738 -0.136 0.000 1.189 82 Q HN 0.670 nan 8.270 nan 0.000 0.417 83 M N 4.300 123.563 119.600 -0.563 0.000 2.043 83 M HA 0.451 4.931 4.480 -0.000 0.000 0.322 83 M C -0.890 175.212 176.300 -0.331 0.000 0.962 83 M CA -0.738 54.053 55.300 -0.848 0.000 0.927 83 M CB 1.319 33.175 32.600 -1.240 0.000 1.466 83 M HN 0.520 nan 8.290 nan 0.000 0.412 84 N N 0.398 119.045 118.700 -0.089 0.000 2.483 84 N HA 0.398 5.138 4.740 -0.000 0.000 0.285 84 N C -0.057 175.475 175.510 0.037 0.000 1.210 84 N CA -0.421 52.608 53.050 -0.036 0.000 0.931 84 N CB 1.532 40.005 38.487 -0.023 0.000 1.220 84 N HN 0.622 nan 8.380 nan 0.000 0.542 85 S N -0.304 115.403 115.700 0.012 0.000 3.491 85 S HA -0.181 4.289 4.470 -0.000 0.000 0.371 85 S C 0.288 174.921 174.600 0.054 0.000 0.980 85 S CA 0.175 58.389 58.200 0.024 0.000 1.204 85 S CB -1.517 61.696 63.200 0.021 0.000 0.915 85 S HN 0.345 nan 8.310 nan 0.000 0.482 86 L N 1.384 122.632 121.223 0.043 0.000 2.499 86 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 86 L C 1.163 178.065 176.870 0.053 0.000 1.234 86 L CA 0.505 55.386 54.840 0.068 0.000 0.839 86 L CB 0.230 42.293 42.059 0.007 0.000 1.104 86 L HN 0.465 nan 8.230 nan 0.000 0.500 87 R N 2.224 122.767 120.500 0.072 0.000 2.836 87 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 87 R C 0.257 176.591 176.300 0.057 0.000 1.010 87 R CA -0.338 55.791 56.100 0.049 0.000 0.930 87 R CB 1.203 31.526 30.300 0.038 0.000 1.218 87 R HN 0.537 nan 8.270 nan 0.000 0.473 88 A N 0.751 123.595 122.820 0.041 0.000 1.986 88 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 88 A C 1.607 179.223 177.584 0.052 0.000 1.171 88 A CA 1.443 53.505 52.037 0.041 0.000 0.640 88 A CB -0.510 18.507 19.000 0.029 0.000 0.811 88 A HN 0.756 nan 8.150 nan 0.000 0.451 89 E N 0.319 120.550 120.200 0.051 0.000 2.409 89 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 89 E C 0.468 177.120 176.600 0.086 0.000 1.024 89 E CA 0.705 57.138 56.400 0.055 0.000 0.861 89 E CB -0.232 29.491 29.700 0.039 0.000 0.788 89 E HN 0.590 nan 8.360 nan 0.000 0.521 90 D N 0.138 120.613 120.400 0.126 0.000 2.340 90 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 90 D C 0.021 176.465 176.300 0.240 0.000 1.039 90 D CA 0.224 54.358 54.000 0.224 0.000 0.866 90 D CB 0.149 41.124 40.800 0.291 0.000 0.913 90 D HN -0.038 nan 8.370 nan 0.000 0.523 91 T N 1.518 116.160 114.554 0.147 0.000 2.871 91 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 91 T C 0.277 175.044 174.700 0.112 0.000 0.998 91 T CA 0.118 62.296 62.100 0.131 0.000 1.162 91 T CB 0.869 69.781 68.868 0.074 0.000 0.947 91 T HN 0.179 nan 8.240 nan 0.000 0.536 92 A N 2.918 125.817 122.820 0.132 0.000 2.489 92 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 92 A C -1.105 176.489 177.584 0.018 0.000 1.004 92 A CA -0.841 51.192 52.037 -0.008 0.000 0.626 92 A CB 0.705 19.555 19.000 -0.250 0.000 1.345 92 A HN 0.567 nan 8.150 nan 0.000 0.447 93 V N 1.460 121.323 119.914 -0.084 0.000 2.432 93 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 93 V C -0.968 174.958 176.094 -0.280 0.000 1.046 93 V CA 0.154 62.368 62.300 -0.143 0.000 0.945 93 V CB 0.247 31.931 31.823 -0.233 0.000 0.992 93 V HN 0.632 nan 8.190 nan 0.000 0.471 94 Y N 4.580 124.788 120.300 -0.154 0.000 2.330 94 Y HA 0.573 5.123 4.550 0.000 0.000 0.336 94 Y C -0.309 175.617 175.900 0.044 0.000 1.036 94 Y CA -0.553 57.574 58.100 0.045 0.000 1.125 94 Y CB 1.222 39.733 38.460 0.086 0.000 1.194 94 Y HN 0.522 nan 8.280 nan 0.000 0.469 95 Y N 1.909 122.483 120.300 0.456 0.000 2.364 95 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 95 Y C 0.184 176.161 175.900 0.130 0.000 0.975 95 Y CA -1.451 56.849 58.100 0.333 0.000 1.089 95 Y CB 1.156 39.852 38.460 0.392 0.000 1.192 95 Y HN 0.720 nan 8.280 nan 0.000 0.454 96 c N 0.878 119.435 118.600 -0.072 0.000 2.382 96 c HA 1.012 5.582 4.570 -0.000 0.000 0.363 96 c C 0.117 173.993 174.090 -0.356 0.000 1.213 96 c CA -0.726 55.240 56.329 -0.605 0.000 2.363 96 c CB 0.320 42.229 42.510 -1.001 0.000 2.397 96 c HN 1.036 nan 8.230 nan 0.000 0.573 97 A N 1.597 124.163 122.820 -0.423 0.000 2.589 97 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 97 A C -0.844 176.665 177.584 -0.124 0.000 1.062 97 A CA -0.622 51.123 52.037 -0.486 0.000 0.686 97 A CB 1.054 19.237 19.000 -1.361 0.000 1.282 97 A HN 1.049 nan 8.150 nan 0.000 0.404 98 R N 1.738 122.196 120.500 -0.071 0.000 2.368 98 R HA 0.368 4.708 4.340 -0.000 0.000 0.302 98 R C -1.084 175.326 176.300 0.184 0.000 1.002 98 R CA -0.453 55.660 56.100 0.022 0.000 0.929 98 R CB 0.849 31.004 30.300 -0.243 0.000 1.073 98 R HN 0.798 nan 8.270 nan 0.000 0.464 99 W N 6.100 127.412 121.300 0.020 0.000 2.391 99 W HA 0.273 4.933 4.660 -0.000 0.000 0.311 99 W C -0.823 175.612 176.519 -0.140 0.000 1.087 99 W CA -0.945 56.289 57.345 -0.185 0.000 1.209 99 W CB 1.153 30.517 29.460 -0.159 0.000 1.273 99 W HN 0.512 nan 8.180 nan 0.000 0.482 100 R N 4.857 125.004 120.500 -0.589 0.000 2.216 100 R HA 0.433 4.773 4.340 -0.000 0.000 0.332 100 R C 0.456 176.365 176.300 -0.653 0.000 1.056 100 R CA 0.758 56.530 56.100 -0.546 0.000 0.901 100 R CB 0.161 29.857 30.300 -1.006 0.000 1.039 100 R HN 0.706 nan 8.270 nan 0.000 0.456 101 G N 2.793 111.430 108.800 -0.270 0.000 3.044 101 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.648 101 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.648 101 G C -0.775 174.110 174.900 -0.025 0.000 1.620 101 G CA -0.115 44.882 45.100 -0.172 0.000 1.109 101 G HN 0.571 nan 8.290 nan 0.000 0.587 108 V N 0.181 120.114 119.914 0.031 0.000 3.707 108 V HA 0.644 4.764 4.120 -0.000 0.000 0.293 108 V C 0.123 176.160 176.094 -0.094 0.000 1.307 108 V CA -0.818 61.485 62.300 0.006 0.000 0.971 108 V CB 1.174 32.946 31.823 -0.086 0.000 1.263 108 V HN 0.398 nan 8.190 nan 0.000 0.473 109 R N 0.372 120.579 120.500 -0.488 0.000 3.184 109 R HA -0.159 4.181 4.340 -0.000 0.000 0.257 109 R C -1.622 174.068 176.300 -1.016 0.000 0.999 109 R CA 0.625 56.214 56.100 -0.852 0.000 0.670 109 R CB -2.227 27.952 30.300 -0.202 0.000 1.197 109 R HN 0.752 nan 8.270 nan 0.000 0.419 110 Y N -2.885 116.550 120.300 -1.441 0.000 2.638 110 Y HA 0.721 5.271 4.550 -0.000 0.000 0.335 110 Y C -0.724 174.658 175.900 -0.864 0.000 1.155 110 Y CA -2.042 55.484 58.100 -0.958 0.000 1.046 110 Y CB 0.823 39.039 38.460 -0.406 0.000 1.303 110 Y HN -0.082 nan 8.280 nan 0.000 0.460 111 F N 2.624 122.528 119.950 -0.076 0.000 2.404 111 F HA 0.259 4.786 4.527 0.000 0.000 0.358 111 F C 0.665 176.485 175.800 0.033 0.000 1.120 111 F CA -0.637 57.312 58.000 -0.084 0.000 1.144 111 F CB 1.017 39.944 39.000 -0.121 0.000 1.133 111 F HN 0.694 nan 8.300 nan 0.000 0.495 112 D N 0.804 121.229 120.400 0.042 0.000 2.392 112 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 112 D C -0.094 176.276 176.300 0.118 0.000 1.046 112 D CA 0.522 54.599 54.000 0.129 0.000 0.865 112 D CB 0.211 40.989 40.800 -0.036 0.000 0.969 112 D HN 0.148 nan 8.370 nan 0.000 0.509 113 V N 0.388 120.314 119.914 0.019 0.000 2.686 113 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 113 V C -1.495 174.597 176.094 -0.003 0.000 1.065 113 V CA -0.945 61.383 62.300 0.047 0.000 0.894 113 V CB 2.080 33.861 31.823 -0.070 0.000 1.004 113 V HN 0.017 nan 8.190 nan 0.000 0.424 114 W N 1.726 123.019 121.300 -0.013 0.000 2.736 114 W HA 0.744 5.404 4.660 -0.000 0.000 0.335 114 W C 0.689 177.219 176.519 0.018 0.000 1.059 114 W CA -0.402 56.925 57.345 -0.030 0.000 1.226 114 W CB 1.858 31.256 29.460 -0.103 0.000 1.416 114 W HN 0.818 nan 8.180 nan 0.000 0.505 115 G N 1.644 110.602 108.800 0.262 0.000 2.651 115 G HA2 0.195 4.155 3.960 -0.000 0.000 0.260 115 G HA3 0.195 4.155 3.960 -0.000 0.000 0.260 115 G C 0.651 175.758 174.900 0.345 0.000 1.216 115 G CA -0.354 44.885 45.100 0.231 0.000 0.913 115 G HN 0.518 nan 8.290 nan 0.000 0.535 116 Q N -0.138 119.817 119.800 0.259 0.000 2.451 116 Q HA 0.242 4.582 4.340 -0.000 0.000 0.206 116 Q C 0.804 176.973 176.000 0.281 0.000 0.947 116 Q CA 0.810 56.768 55.803 0.258 0.000 0.937 116 Q CB -0.387 28.441 28.738 0.150 0.000 1.025 116 Q HN 1.866 nan 8.270 nan 0.000 0.511 117 G N 0.163 109.085 108.800 0.203 0.000 2.785 117 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 117 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 117 G C -1.097 173.769 174.900 -0.058 0.000 1.155 117 G CA -0.140 44.835 45.100 -0.208 0.000 0.760 117 G HN 0.368 nan 8.290 nan 0.000 0.624 118 T N 0.890 115.420 114.554 -0.040 0.000 2.912 118 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 118 T C -0.407 174.313 174.700 0.033 0.000 1.052 118 T CA -0.410 61.703 62.100 0.021 0.000 0.996 118 T CB 1.332 70.238 68.868 0.064 0.000 1.070 118 T HN 1.545 nan 8.240 nan 0.000 0.465 119 L N 5.661 126.899 121.223 0.025 0.000 2.305 119 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 119 L C -0.990 175.910 176.870 0.050 0.000 1.085 119 L CA -0.001 54.866 54.840 0.046 0.000 0.813 119 L CB 0.989 43.062 42.059 0.023 0.000 1.157 119 L HN 0.444 nan 8.230 nan 0.000 0.436 120 V N 4.333 124.306 119.914 0.099 0.000 2.444 120 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 120 V C -0.159 175.973 176.094 0.062 0.000 1.022 120 V CA -0.470 61.849 62.300 0.032 0.000 0.850 120 V CB 1.813 33.602 31.823 -0.055 0.000 0.992 120 V HN 0.876 nan 8.190 nan 0.000 0.426 121 T N 4.437 119.007 114.554 0.025 0.000 2.779 121 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 121 T C -0.396 174.316 174.700 0.019 0.000 0.987 121 T CA -0.410 61.709 62.100 0.031 0.000 0.966 121 T CB 1.650 70.530 68.868 0.021 0.000 0.933 121 T HN 0.311 nan 8.240 nan 0.000 0.442 122 V N 4.207 124.139 119.914 0.030 0.000 2.334 122 V HA 0.716 4.836 4.120 -0.000 0.000 0.281 122 V C -0.008 176.096 176.094 0.017 0.000 1.016 122 V CA -0.528 61.783 62.300 0.019 0.000 0.832 122 V CB 0.695 32.536 31.823 0.030 0.000 0.999 122 V HN 1.099 nan 8.190 nan 0.000 0.439 123 S N 3.116 118.822 115.700 0.009 0.000 2.570 123 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 123 S C -0.659 173.943 174.600 0.003 0.000 1.149 123 S CA -0.729 57.476 58.200 0.009 0.000 0.837 123 S CB 2.101 65.307 63.200 0.010 0.000 1.124 123 S HN 0.426 nan 8.310 nan 0.000 0.465 124 S N 0.000 115.702 115.700 0.003 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.200 58.200 0.001 0.000 1.107 124 S CB 0.000 63.200 63.200 0.001 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517