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 1vhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKEREIVSA DATA SEQUENCE VSGSGGSTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARLK DATA SEQUENCE KYAFDYWGQG TLVTVSS 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 0.000 176.446 176.600 -0.256 0.000 1.382 1 E CA 0.000 56.300 56.400 -0.167 0.000 0.976 1 E CB 0.000 29.598 29.700 -0.170 0.000 0.812 2 V N 0.579 120.231 119.914 -0.437 0.000 2.581 2 V HA 0.552 4.492 4.120 -0.299 0.000 0.303 2 V C -1.345 174.493 176.094 -0.426 0.000 1.041 2 V CA -0.127 61.874 62.300 -0.498 0.000 0.907 2 V CB 1.704 32.920 31.823 -1.012 0.000 0.994 2 V HN 0.569 nan 8.190 nan 0.000 0.442 3 Q N 4.689 124.353 119.800 -0.227 0.000 2.387 3 Q HA 0.939 5.100 4.340 -0.299 0.000 0.273 3 Q C -1.378 174.437 176.000 -0.307 0.000 1.089 3 Q CA -0.448 55.203 55.803 -0.254 0.000 0.824 3 Q CB 2.467 31.110 28.738 -0.158 0.000 1.367 3 Q HN 0.726 nan 8.270 nan 0.000 0.443 4 L N -1.838 119.176 121.223 -0.348 0.000 3.185 4 L HA 0.780 4.940 4.340 -0.299 0.000 0.277 4 L C -1.607 175.138 176.870 -0.207 0.000 0.948 4 L CA -1.224 53.395 54.840 -0.368 0.000 1.048 4 L CB 1.043 42.313 42.059 -1.315 0.000 1.576 4 L HN 0.426 nan 8.230 nan 0.000 0.387 5 V N 0.812 120.726 119.914 -0.000 0.000 3.127 5 V HA 0.215 4.156 4.120 -0.299 0.000 0.236 5 V C -0.730 175.423 176.094 0.098 0.000 1.798 5 V CA -0.061 62.285 62.300 0.077 0.000 0.840 5 V CB 1.256 33.082 31.823 0.006 0.000 1.177 5 V HN 1.177 nan 8.190 nan 0.000 0.520 6 E N 4.716 125.015 120.200 0.164 0.000 2.521 6 E HA 0.368 4.538 4.350 -0.299 0.000 0.269 6 E C 0.139 176.702 176.600 -0.061 0.000 1.182 6 E CA 0.932 57.338 56.400 0.010 0.000 1.053 6 E CB 0.971 30.777 29.700 0.177 0.000 1.013 6 E HN 1.894 nan 8.360 nan 0.000 0.470 7 S N -0.983 114.644 115.700 -0.122 0.000 2.692 7 S HA 0.505 4.795 4.470 -0.299 0.000 0.266 7 S C -0.038 174.490 174.600 -0.120 0.000 1.012 7 S CA 0.841 58.983 58.200 -0.097 0.000 0.903 7 S CB 0.606 63.741 63.200 -0.108 0.000 1.164 7 S HN 1.433 nan 8.310 nan 0.000 0.472 8 G N 0.615 109.367 108.800 -0.080 0.000 1.819 8 G HA2 0.468 4.248 3.960 -0.299 0.000 0.217 8 G HA3 0.468 4.248 3.960 -0.299 0.000 0.217 8 G C 1.128 176.030 174.900 0.003 0.000 1.982 8 G CA 1.098 46.167 45.100 -0.053 0.000 1.468 8 G HN 2.756 nan 8.290 nan 0.000 0.474 9 G N -0.121 108.695 108.800 0.027 0.000 3.436 9 G HA2 0.599 4.379 3.960 -0.299 0.000 0.685 9 G HA3 0.599 4.379 3.960 -0.299 0.000 0.685 9 G C 0.394 175.315 174.900 0.035 0.000 1.039 9 G CA 0.801 45.912 45.100 0.018 0.000 0.879 9 G HN 2.383 nan 8.290 nan 0.000 0.478 10 G N 0.106 108.929 108.800 0.039 0.000 2.682 10 G HA2 0.865 4.645 3.960 -0.299 0.000 0.290 10 G HA3 0.865 4.645 3.960 -0.299 0.000 0.290 10 G C -0.660 174.263 174.900 0.038 0.000 1.425 10 G CA -0.916 44.211 45.100 0.045 0.000 0.807 10 G HN 1.042 nan 8.290 nan 0.000 0.482 11 L N -0.439 120.807 121.223 0.039 0.000 2.334 11 L HA 0.737 4.897 4.340 -0.299 0.000 0.272 11 L C -0.018 176.883 176.870 0.051 0.000 1.020 11 L CA -1.186 53.677 54.840 0.038 0.000 0.812 11 L CB 2.269 44.346 42.059 0.030 0.000 1.264 11 L HN 0.463 nan 8.230 nan 0.000 0.439 12 V N -0.748 119.201 119.914 0.058 0.000 2.850 12 V HA 0.286 4.226 4.120 -0.299 0.000 0.284 12 V C -0.329 175.806 176.094 0.069 0.000 0.940 12 V CA -0.923 61.422 62.300 0.075 0.000 1.131 12 V CB -0.032 31.856 31.823 0.110 0.000 1.024 12 V HN 0.832 nan 8.190 nan 0.000 0.513 13 Q N 2.633 122.465 119.800 0.053 0.000 3.026 13 Q HA 0.267 4.427 4.340 -0.299 0.000 0.195 13 Q C -2.205 173.826 176.000 0.051 0.000 1.160 13 Q CA -0.749 55.081 55.803 0.045 0.000 1.225 13 Q CB -0.626 28.133 28.738 0.035 0.000 1.328 13 Q HN 0.459 nan 8.270 nan 0.000 0.696 14 P HA 0.077 nan 4.420 nan 0.000 0.269 14 P C -0.025 177.300 177.300 0.042 0.000 1.263 14 P CA 1.010 64.135 63.100 0.041 0.000 0.813 14 P CB 0.052 31.770 31.700 0.030 0.000 0.868 15 G N 2.589 111.421 108.800 0.053 0.000 2.140 15 G HA2 -0.140 3.640 3.960 -0.299 0.000 0.211 15 G HA3 -0.140 3.640 3.960 -0.299 0.000 0.211 15 G C 0.533 175.467 174.900 0.058 0.000 1.013 15 G CA -0.235 44.897 45.100 0.053 0.000 0.705 15 G HN 0.736 nan 8.290 nan 0.000 0.508 16 G N -0.785 108.056 108.800 0.068 0.000 3.311 16 G HA2 0.737 4.517 3.960 -0.299 0.000 0.169 16 G HA3 0.737 4.517 3.960 -0.299 0.000 0.169 16 G C 0.442 175.386 174.900 0.073 0.000 1.852 16 G CA 0.773 45.911 45.100 0.064 0.000 1.010 16 G HN 1.966 nan 8.290 nan 0.000 0.530 17 S N -1.975 113.769 115.700 0.074 0.000 2.757 17 S HA 0.180 4.470 4.470 -0.299 0.000 0.318 17 S C -1.318 173.309 174.600 0.044 0.000 0.688 17 S CA -0.653 57.583 58.200 0.061 0.000 0.693 17 S CB -0.551 62.679 63.200 0.049 0.000 0.951 17 S HN 0.592 nan 8.310 nan 0.000 0.564 18 L N 3.929 125.170 121.223 0.029 0.000 2.365 18 L HA 0.797 4.958 4.340 -0.299 0.000 0.267 18 L C 0.407 177.303 176.870 0.044 0.000 1.033 18 L CA -0.663 54.206 54.840 0.047 0.000 0.802 18 L CB 1.430 43.538 42.059 0.082 0.000 1.267 18 L HN 0.770 nan 8.230 nan 0.000 0.457 19 R N 1.936 122.485 120.500 0.083 0.000 2.576 19 R HA 0.501 4.662 4.340 -0.299 0.000 0.283 19 R C -1.618 174.772 176.300 0.150 0.000 1.493 19 R CA -0.399 55.775 56.100 0.123 0.000 1.170 19 R CB 0.359 30.733 30.300 0.123 0.000 1.189 19 R HN 0.467 nan 8.270 nan 0.000 0.542 20 L N 0.901 122.227 121.223 0.172 0.000 2.798 20 L HA 0.704 4.865 4.340 -0.299 0.000 0.230 20 L C -0.103 176.678 176.870 -0.147 0.000 1.868 20 L CA -0.624 54.292 54.840 0.126 0.000 2.126 20 L CB 0.888 43.202 42.059 0.424 0.000 2.569 20 L HN 0.707 nan 8.230 nan 0.000 0.592 21 S N -2.741 112.713 115.700 -0.411 0.000 2.707 21 S HA 0.306 4.596 4.470 -0.299 0.000 0.270 21 S C -1.800 172.128 174.600 -1.120 0.000 1.031 21 S CA -1.132 56.538 58.200 -0.885 0.000 0.866 21 S CB 0.191 62.670 63.200 -1.201 0.000 1.114 21 S HN 0.491 nan 8.310 nan 0.000 0.465 22 c N 2.266 120.298 118.600 -0.947 0.000 2.319 22 c HA 0.886 5.276 4.570 -0.299 0.000 0.323 22 c C 1.170 175.266 174.090 0.009 0.000 1.277 22 c CA 0.090 56.142 56.329 -0.461 0.000 1.517 22 c CB -0.025 42.209 42.510 -0.460 0.000 2.206 22 c HN 1.123 nan 8.230 nan 0.000 0.486 23 A N 3.243 126.127 122.820 0.106 0.000 2.406 23 A HA 0.770 4.910 4.320 -0.299 0.000 0.243 23 A C 0.166 177.936 177.584 0.309 0.000 1.082 23 A CA 0.383 52.502 52.037 0.137 0.000 0.786 23 A CB 0.266 19.287 19.000 0.035 0.000 1.029 23 A HN 1.816 nan 8.150 nan 0.000 0.495 24 A N -0.093 122.886 122.820 0.266 0.000 2.586 24 A HA 0.627 4.767 4.320 -0.299 0.000 0.296 24 A C -0.087 177.380 177.584 -0.195 0.000 1.040 24 A CA 0.354 52.395 52.037 0.008 0.000 0.701 24 A CB 0.365 19.230 19.000 -0.225 0.000 1.277 24 A HN 1.952 nan 8.150 nan 0.000 0.413 25 S N 0.569 116.087 115.700 -0.304 0.000 3.571 25 S HA 0.481 4.771 4.470 -0.299 0.000 0.175 25 S C 1.806 176.229 174.600 -0.295 0.000 0.907 25 S CA 1.625 59.687 58.200 -0.231 0.000 1.087 25 S CB -0.605 62.522 63.200 -0.121 0.000 1.471 25 S HN 2.059 nan 8.310 nan 0.000 0.877 26 G N 1.644 110.332 108.800 -0.188 0.000 2.476 26 G HA2 -0.183 3.597 3.960 -0.299 0.000 0.218 26 G HA3 -0.183 3.597 3.960 -0.299 0.000 0.218 26 G C 1.307 176.093 174.900 -0.189 0.000 1.164 26 G CA 1.428 46.441 45.100 -0.145 0.000 0.768 26 G HN 0.702 nan 8.290 nan 0.000 0.560 27 F N 2.747 122.488 119.950 -0.349 0.000 2.604 27 F HA 0.129 4.473 4.527 -0.305 0.000 0.298 27 F C 1.677 177.339 175.800 -0.231 0.000 1.131 27 F CA 1.227 58.906 58.000 -0.535 0.000 1.457 27 F CB -0.491 38.122 39.000 -0.644 0.000 1.095 27 F HN 0.530 nan 8.300 nan 0.000 0.574 28 T N -0.796 112.909 114.554 -1.414 0.000 14.164 28 T HA -0.364 3.807 4.350 -0.299 0.000 0.419 28 T C 0.429 173.279 174.700 -3.084 0.000 1.441 28 T CA 1.696 62.625 62.100 -1.951 0.000 2.332 28 T CB -1.734 66.741 68.868 -0.655 0.000 2.758 28 T HN 0.654 nan 8.240 nan 0.000 0.250 29 F N -0.195 119.434 119.950 -0.534 0.000 2.440 29 F HA 0.438 4.783 4.527 -0.305 0.000 0.341 29 F C 2.668 178.612 175.800 0.240 0.000 0.812 29 F CA 0.365 58.324 58.000 -0.068 0.000 1.031 29 F CB -0.521 38.466 39.000 -0.021 0.000 0.993 29 F HN 0.776 nan 8.300 nan 0.000 0.667 30 S N -0.547 115.377 115.700 0.373 0.000 2.470 30 S HA -0.015 4.276 4.470 -0.299 0.000 0.222 30 S C 2.053 176.740 174.600 0.146 0.000 1.024 30 S CA 0.962 59.304 58.200 0.237 0.000 0.931 30 S CB -0.366 62.933 63.200 0.165 0.000 0.791 30 S HN 0.218 nan 8.310 nan 0.000 0.513 31 S N 0.639 116.390 115.700 0.086 0.000 2.387 31 S HA -0.105 4.185 4.470 -0.299 0.000 0.230 31 S C 0.401 174.725 174.600 -0.459 0.000 1.035 31 S CA 1.206 59.253 58.200 -0.256 0.000 1.014 31 S CB -0.465 62.517 63.200 -0.363 0.000 0.836 31 S HN 0.776 nan 8.310 nan 0.000 0.466 32 Y N 0.970 121.430 120.300 0.266 0.000 2.672 32 Y HA 0.705 5.074 4.550 -0.303 0.000 0.272 32 Y C 0.415 176.459 175.900 0.240 0.000 1.055 32 Y CA -0.704 57.547 58.100 0.252 0.000 1.151 32 Y CB -0.569 38.075 38.460 0.307 0.000 1.190 32 Y HN 0.402 nan 8.280 nan 0.000 0.574 33 A N 1.099 124.110 122.820 0.319 0.000 6.604 33 A HA 0.047 4.188 4.320 -0.299 0.000 0.340 33 A C -0.323 177.413 177.584 0.253 0.000 1.906 33 A CA 1.110 53.278 52.037 0.219 0.000 0.916 33 A CB -0.564 18.506 19.000 0.116 0.000 1.625 33 A HN 0.492 nan 8.150 nan 0.000 0.443 34 M N 0.547 120.206 119.600 0.097 0.000 2.394 34 M HA 0.428 4.729 4.480 -0.299 0.000 0.246 34 M C -0.874 175.333 176.300 -0.155 0.000 0.967 34 M CA -0.075 55.187 55.300 -0.063 0.000 0.835 34 M CB 1.364 34.046 32.600 0.136 0.000 2.169 34 M HN 1.415 nan 8.290 nan 0.000 0.479 35 S N 4.472 119.986 115.700 -0.311 0.000 2.681 35 S HA 0.982 5.272 4.470 -0.299 0.000 0.299 35 S C -1.353 173.189 174.600 -0.096 0.000 1.113 35 S CA -0.420 57.668 58.200 -0.188 0.000 1.013 35 S CB 1.811 64.839 63.200 -0.287 0.000 1.076 35 S HN 0.718 nan 8.310 nan 0.000 0.534 36 W N -0.292 120.843 121.300 -0.275 0.000 3.173 36 W HA 0.530 5.172 4.660 -0.030 0.000 0.313 36 W C -1.709 174.737 176.519 -0.122 0.000 1.228 36 W CA -0.751 56.465 57.345 -0.216 0.000 1.185 36 W CB -0.610 28.694 29.460 -0.261 0.000 1.390 36 W HN 0.770 nan 8.180 nan 0.000 0.568 37 V N 0.702 120.488 119.914 -0.214 0.000 2.024 37 V HA 0.005 3.945 4.120 -0.299 0.000 0.358 37 V C -0.709 175.383 176.094 -0.004 0.000 1.762 37 V CA -0.615 61.417 62.300 -0.447 0.000 0.825 37 V CB -1.137 29.968 31.823 -1.196 0.000 1.007 37 V HN 1.203 nan 8.190 nan 0.000 0.144 38 R N 0.088 120.636 120.500 0.080 0.000 1.789 38 R HA 0.287 4.447 4.340 -0.299 0.000 0.387 38 R C -0.766 175.720 176.300 0.309 0.000 1.046 38 R CA 0.672 56.870 56.100 0.162 0.000 0.544 38 R CB -1.015 29.342 30.300 0.095 0.000 2.100 38 R HN 0.814 nan 8.270 nan 0.000 0.473 39 Q N -0.252 119.737 119.800 0.315 0.000 3.096 39 Q HA 0.722 4.882 4.340 -0.299 0.000 0.311 39 Q C -1.775 174.358 176.000 0.221 0.000 0.883 39 Q CA -0.218 55.750 55.803 0.276 0.000 0.824 39 Q CB 1.780 30.819 28.738 0.503 0.000 1.625 39 Q HN 0.799 nan 8.270 nan 0.000 0.506 40 A N 0.514 123.421 122.820 0.146 0.000 2.489 40 A HA 0.590 4.730 4.320 -0.299 0.000 0.293 40 A C -2.876 174.744 177.584 0.061 0.000 1.004 40 A CA -0.776 51.314 52.037 0.088 0.000 0.626 40 A CB 0.939 19.998 19.000 0.099 0.000 1.345 40 A HN 0.346 nan 8.150 nan 0.000 0.447 41 P HA 0.318 nan 4.420 nan 0.000 0.252 41 P C 0.947 178.265 177.300 0.031 0.000 1.727 41 P CA 1.392 64.510 63.100 0.031 0.000 1.134 41 P CB -0.195 31.517 31.700 0.020 0.000 1.876 42 G N 2.921 111.740 108.800 0.032 0.000 2.269 42 G HA2 -0.316 3.465 3.960 -0.299 0.000 0.277 42 G HA3 -0.316 3.465 3.960 -0.299 0.000 0.277 42 G C 0.841 175.758 174.900 0.028 0.000 1.008 42 G CA 0.593 45.709 45.100 0.026 0.000 0.774 42 G HN 0.535 nan 8.290 nan 0.000 0.511 43 K N 1.028 121.450 120.400 0.037 0.000 2.498 43 K HA 0.336 4.477 4.320 -0.299 0.000 0.207 43 K C 0.790 177.418 176.600 0.046 0.000 1.033 43 K CA 0.443 56.754 56.287 0.040 0.000 1.138 43 K CB -0.342 32.187 32.500 0.048 0.000 0.860 43 K HN 1.033 nan 8.250 nan 0.000 0.490 44 E N -0.505 119.720 120.200 0.041 0.000 8.959 44 E HA -0.278 3.892 4.350 -0.299 0.000 0.467 44 E C -1.057 175.580 176.600 0.061 0.000 1.281 44 E CA 0.403 56.827 56.400 0.040 0.000 2.226 44 E CB -0.358 29.361 29.700 0.032 0.000 1.018 44 E HN 0.286 nan 8.360 nan 0.000 0.296 45 R N 0.631 121.166 120.500 0.058 0.000 3.213 45 R HA 0.131 4.292 4.340 -0.299 0.000 0.284 45 R C 0.036 176.399 176.300 0.105 0.000 1.096 45 R CA 1.131 57.284 56.100 0.088 0.000 1.168 45 R CB 0.153 30.489 30.300 0.061 0.000 1.133 45 R HN 0.570 nan 8.270 nan 0.000 0.540 46 E N 0.636 120.907 120.200 0.119 0.000 3.349 46 E HA 0.018 4.188 4.350 -0.299 0.000 0.381 46 E C -1.216 175.383 176.600 -0.001 0.000 1.019 46 E CA -0.117 56.342 56.400 0.098 0.000 0.717 46 E CB 0.500 30.308 29.700 0.180 0.000 1.362 46 E HN 0.376 nan 8.360 nan 0.000 0.458 47 I N 2.278 122.812 120.570 -0.060 0.000 3.378 47 I HA 0.168 4.159 4.170 -0.299 0.000 0.284 47 I C 0.634 176.559 176.117 -0.321 0.000 1.157 47 I CA 0.382 61.553 61.300 -0.215 0.000 1.193 47 I CB 1.391 39.348 38.000 -0.072 0.000 1.461 47 I HN 0.406 nan 8.210 nan 0.000 0.674 48 V N 1.646 121.263 119.914 -0.495 0.000 3.245 48 V HA 0.241 4.181 4.120 -0.299 0.000 0.246 48 V C 0.058 176.028 176.094 -0.207 0.000 1.487 48 V CA 0.144 62.255 62.300 -0.316 0.000 1.154 48 V CB 0.877 32.162 31.823 -0.897 0.000 0.971 48 V HN 0.785 nan 8.190 nan 0.000 0.443 49 S N -1.438 114.008 115.700 -0.423 0.000 2.622 49 S HA 0.774 5.065 4.470 -0.299 0.000 0.275 49 S C -1.356 173.163 174.600 -0.134 0.000 1.112 49 S CA 0.229 58.280 58.200 -0.249 0.000 0.837 49 S CB 1.754 64.773 63.200 -0.302 0.000 1.082 49 S HN 0.886 nan 8.310 nan 0.000 0.456 50 A N 0.611 123.428 122.820 -0.005 0.000 2.581 50 A HA 0.887 5.027 4.320 -0.299 0.000 0.290 50 A C -1.630 175.992 177.584 0.063 0.000 1.119 50 A CA -0.507 51.561 52.037 0.053 0.000 0.670 50 A CB 1.562 20.544 19.000 -0.029 0.000 1.280 50 A HN 1.499 nan 8.150 nan 0.000 0.425 51 V N 1.004 120.951 119.914 0.054 0.000 2.629 51 V HA 0.552 4.492 4.120 -0.299 0.000 0.263 51 V C -0.230 175.898 176.094 0.058 0.000 0.959 51 V CA 0.222 62.566 62.300 0.073 0.000 0.869 51 V CB 0.744 32.618 31.823 0.085 0.000 1.060 51 V HN 1.348 nan 8.190 nan 0.000 0.474 52 S N 4.721 120.450 115.700 0.049 0.000 2.584 52 S HA 0.776 5.066 4.470 -0.299 0.000 0.273 52 S C 0.700 175.331 174.600 0.052 0.000 1.311 52 S CA 1.001 59.218 58.200 0.028 0.000 1.034 52 S CB 1.065 64.273 63.200 0.014 0.000 0.939 52 S HN 2.497 nan 8.310 nan 0.000 0.513 53 G N 3.317 112.149 108.800 0.053 0.000 2.697 53 G HA2 -0.237 3.543 3.960 -0.299 0.000 0.240 53 G HA3 -0.237 3.543 3.960 -0.299 0.000 0.240 53 G C 0.826 175.758 174.900 0.053 0.000 1.346 53 G CA -0.006 45.126 45.100 0.054 0.000 0.887 53 G HN 1.118 nan 8.290 nan 0.000 0.569 54 S N -0.153 115.569 115.700 0.037 0.000 2.423 54 S HA 0.112 4.402 4.470 -0.299 0.000 0.238 54 S C 2.143 176.771 174.600 0.046 0.000 1.028 54 S CA 2.694 60.910 58.200 0.027 0.000 1.000 54 S CB -0.323 62.886 63.200 0.016 0.000 0.797 54 S HN 2.443 nan 8.310 nan 0.000 0.487 55 G N -0.935 107.898 108.800 0.056 0.000 2.935 55 G HA2 -0.034 3.747 3.960 -0.299 0.000 0.213 55 G HA3 -0.034 3.747 3.960 -0.299 0.000 0.213 55 G C 0.855 175.799 174.900 0.072 0.000 0.984 55 G CA 0.234 45.375 45.100 0.069 0.000 0.790 55 G HN 0.526 nan 8.290 nan 0.000 0.538 56 G N 0.741 109.578 108.800 0.060 0.000 2.545 56 G HA2 0.012 3.792 3.960 -0.299 0.000 0.222 56 G HA3 0.012 3.792 3.960 -0.299 0.000 0.222 56 G C 0.944 175.892 174.900 0.079 0.000 1.126 56 G CA 1.614 46.750 45.100 0.060 0.000 0.754 56 G HN 0.816 nan 8.290 nan 0.000 0.583 57 S N -0.107 115.646 115.700 0.088 0.000 2.525 57 S HA 0.576 4.867 4.470 -0.299 0.000 0.278 57 S C 0.100 174.792 174.600 0.153 0.000 1.234 57 S CA -0.056 58.214 58.200 0.118 0.000 1.058 57 S CB 1.295 64.559 63.200 0.106 0.000 0.983 57 S HN 0.634 nan 8.310 nan 0.000 0.495 58 T N 1.349 116.034 114.554 0.219 0.000 2.923 58 T HA 0.630 4.801 4.350 -0.299 0.000 0.311 58 T C -1.504 173.427 174.700 0.384 0.000 1.183 58 T CA -0.598 61.661 62.100 0.265 0.000 1.020 58 T CB 0.957 70.027 68.868 0.336 0.000 1.165 58 T HN 0.419 nan 8.240 nan 0.000 0.482 59 Y N 0.480 120.815 120.300 0.059 0.000 2.570 59 Y HA 0.658 5.013 4.550 -0.325 0.000 0.345 59 Y C -1.345 174.519 175.900 -0.060 0.000 1.014 59 Y CA -1.313 56.858 58.100 0.119 0.000 1.063 59 Y CB 2.248 40.702 38.460 -0.011 0.000 1.272 59 Y HN 0.795 nan 8.280 nan 0.000 0.477 60 Y N 2.104 122.361 120.300 -0.071 0.000 2.516 60 Y HA 0.540 4.916 4.550 -0.291 0.000 0.329 60 Y C 0.467 176.351 175.900 -0.028 0.000 1.095 60 Y CA -0.533 57.623 58.100 0.094 0.000 1.213 60 Y CB 0.500 38.958 38.460 -0.003 0.000 1.109 60 Y HN 0.895 nan 8.280 nan 0.000 0.630 61 A N 0.408 123.340 122.820 0.187 0.000 5.949 61 A HA -0.321 3.819 4.320 -0.299 0.000 0.275 61 A C 0.393 177.958 177.584 -0.031 0.000 2.055 61 A CA 1.940 53.980 52.037 0.005 0.000 0.713 61 A CB -1.209 17.589 19.000 -0.337 0.000 1.146 61 A HN 0.559 nan 8.150 nan 0.000 0.370 62 D N -0.546 119.794 120.400 -0.100 0.000 2.513 62 D HA 0.469 4.929 4.640 -0.299 0.000 0.222 62 D C 0.435 176.655 176.300 -0.134 0.000 1.210 62 D CA 0.784 54.741 54.000 -0.072 0.000 0.825 62 D CB 0.630 41.422 40.800 -0.013 0.000 1.037 62 D HN 0.576 nan 8.370 nan 0.000 0.506 63 S N -0.706 114.863 115.700 -0.218 0.000 3.051 63 S HA 0.094 4.384 4.470 -0.299 0.000 0.250 63 S C 0.434 174.862 174.600 -0.288 0.000 0.906 63 S CA -0.370 57.703 58.200 -0.211 0.000 1.234 63 S CB 0.764 63.862 63.200 -0.171 0.000 1.175 63 S HN 0.143 nan 8.310 nan 0.000 0.635 64 V N 0.038 119.724 119.914 -0.380 0.000 2.841 64 V HA 0.327 4.267 4.120 -0.299 0.000 0.363 64 V C 1.385 177.362 176.094 -0.196 0.000 1.330 64 V CA -0.690 61.382 62.300 -0.379 0.000 1.207 64 V CB -0.244 31.012 31.823 -0.945 0.000 1.318 64 V HN 0.399 nan 8.190 nan 0.000 0.603 65 K N 1.338 121.586 120.400 -0.254 0.000 2.286 65 K HA -0.077 4.064 4.320 -0.299 0.000 0.203 65 K C 1.276 177.501 176.600 -0.626 0.000 1.045 65 K CA 2.007 58.033 56.287 -0.435 0.000 0.935 65 K CB -0.174 32.122 32.500 -0.339 0.000 0.737 65 K HN 0.690 nan 8.250 nan 0.000 0.460 66 G N 0.460 109.062 108.800 -0.330 0.000 3.443 66 G HA2 0.114 3.894 3.960 -0.299 0.000 0.252 66 G HA3 0.114 3.894 3.960 -0.299 0.000 0.252 66 G C 0.861 175.727 174.900 -0.057 0.000 1.015 66 G CA -0.505 44.451 45.100 -0.240 0.000 0.891 66 G HN 0.165 nan 8.290 nan 0.000 0.510 67 R N -0.455 120.058 120.500 0.020 0.000 2.596 67 R HA 0.470 4.631 4.340 -0.299 0.000 0.369 67 R C -0.872 175.684 176.300 0.426 0.000 1.042 67 R CA -0.217 55.967 56.100 0.140 0.000 1.120 67 R CB 0.202 30.534 30.300 0.054 0.000 1.353 67 R HN 0.159 nan 8.270 nan 0.000 0.564 68 F N -1.736 118.357 119.950 0.238 0.000 2.664 68 F HA 0.583 4.897 4.527 -0.355 0.000 0.329 68 F C -0.062 175.923 175.800 0.309 0.000 1.090 68 F CA -1.188 56.970 58.000 0.263 0.000 0.978 68 F CB 2.360 41.519 39.000 0.264 0.000 1.378 68 F HN -0.351 nan 8.300 nan 0.000 0.495 69 T N 1.894 116.492 114.554 0.074 0.000 3.105 69 T HA 0.401 4.572 4.350 -0.299 0.000 0.321 69 T C -1.506 173.103 174.700 -0.152 0.000 1.135 69 T CA -0.341 61.758 62.100 -0.002 0.000 1.053 69 T CB 0.805 69.715 68.868 0.070 0.000 1.133 69 T HN 0.449 nan 8.240 nan 0.000 0.463 70 I N 4.996 125.452 120.570 -0.189 0.000 2.213 70 I HA 0.430 4.421 4.170 -0.299 0.000 0.295 70 I C 0.424 176.540 176.117 -0.002 0.000 1.172 70 I CA 0.389 61.644 61.300 -0.074 0.000 1.443 70 I CB -0.531 37.416 38.000 -0.088 0.000 1.491 70 I HN 0.481 nan 8.210 nan 0.000 0.652 71 S N 6.698 122.411 115.700 0.021 0.000 2.576 71 S HA 0.513 4.803 4.470 -0.299 0.000 0.276 71 S C 0.090 174.695 174.600 0.009 0.000 1.339 71 S CA -0.362 57.848 58.200 0.017 0.000 1.039 71 S CB 0.402 63.620 63.200 0.030 0.000 0.902 71 S HN 0.562 nan 8.310 nan 0.000 0.516 72 R N 1.703 122.178 120.500 -0.043 0.000 2.774 72 R HA 0.448 4.608 4.340 -0.299 0.000 0.272 72 R C -1.951 174.239 176.300 -0.184 0.000 1.000 72 R CA -0.914 55.107 56.100 -0.132 0.000 0.906 72 R CB 1.385 31.608 30.300 -0.128 0.000 1.227 72 R HN 0.446 nan 8.270 nan 0.000 0.468 73 D N 0.917 121.107 120.400 -0.349 0.000 2.375 73 D HA 0.129 4.589 4.640 -0.299 0.000 0.259 73 D C 0.442 176.560 176.300 -0.303 0.000 1.235 73 D CA -0.479 53.365 54.000 -0.260 0.000 0.924 73 D CB 0.968 41.678 40.800 -0.150 0.000 1.143 73 D HN 0.424 nan 8.370 nan 0.000 0.529 74 N N 1.264 119.932 118.700 -0.053 0.000 1.997 74 N HA -0.177 4.383 4.740 -0.299 0.000 0.198 74 N C 0.799 176.486 175.510 0.296 0.000 1.063 74 N CA 1.327 54.537 53.050 0.268 0.000 0.860 74 N CB 0.107 38.681 38.487 0.146 0.000 1.063 74 N HN 0.297 nan 8.380 nan 0.000 0.424 75 S N -0.289 115.487 115.700 0.126 0.000 2.871 75 S HA 0.233 4.523 4.470 -0.299 0.000 0.254 75 S C 0.327 174.977 174.600 0.083 0.000 1.088 75 S CA -0.105 58.152 58.200 0.095 0.000 1.166 75 S CB 0.155 63.383 63.200 0.046 0.000 0.826 75 S HN 0.259 nan 8.310 nan 0.000 0.471 76 K N 1.120 121.591 120.400 0.118 0.000 2.517 76 K HA 0.328 4.469 4.320 -0.299 0.000 0.210 76 K C 0.098 176.791 176.600 0.156 0.000 1.166 76 K CA -0.314 56.026 56.287 0.088 0.000 1.030 76 K CB -0.072 32.448 32.500 0.033 0.000 0.974 76 K HN 0.339 nan 8.250 nan 0.000 0.585 77 N N 0.929 119.832 118.700 0.337 0.000 2.776 77 N HA -0.197 4.364 4.740 -0.299 0.000 0.250 77 N C -0.887 174.907 175.510 0.473 0.000 1.112 77 N CA 1.291 54.594 53.050 0.422 0.000 0.733 77 N CB -0.464 38.116 38.487 0.156 0.000 1.097 77 N HN 0.374 nan 8.380 nan 0.000 0.558 78 T N -0.858 113.705 114.554 0.015 0.000 2.800 78 T HA 0.479 4.650 4.350 -0.299 0.000 0.327 78 T C -1.783 172.391 174.700 -0.877 0.000 1.838 78 T CA -0.791 61.088 62.100 -0.368 0.000 1.024 78 T CB 0.964 69.712 68.868 -0.200 0.000 1.755 78 T HN 0.276 nan 8.240 nan 0.000 0.507 79 L N 1.021 121.835 121.223 -0.681 0.000 2.354 79 L HA 0.954 5.115 4.340 -0.299 0.000 0.269 79 L C -1.297 175.438 176.870 -0.224 0.000 1.005 79 L CA -1.160 53.455 54.840 -0.375 0.000 0.819 79 L CB 1.338 43.172 42.059 -0.376 0.000 1.311 79 L HN 0.581 nan 8.230 nan 0.000 0.423 80 Y N 1.560 121.717 120.300 -0.237 0.000 2.568 80 Y HA 0.733 5.106 4.550 -0.295 0.000 0.327 80 Y C -0.246 175.641 175.900 -0.021 0.000 1.163 80 Y CA -1.305 56.715 58.100 -0.133 0.000 1.219 80 Y CB 1.737 40.136 38.460 -0.102 0.000 1.308 80 Y HN 0.418 nan 8.280 nan 0.000 0.503 81 L N 2.311 123.663 121.223 0.215 0.000 2.376 81 L HA 0.375 4.536 4.340 -0.299 0.000 0.275 81 L C -1.120 175.748 176.870 -0.003 0.000 0.987 81 L CA -0.901 54.018 54.840 0.133 0.000 0.828 81 L CB 1.727 43.946 42.059 0.265 0.000 1.249 81 L HN 0.522 nan 8.230 nan 0.000 0.409 82 Q N 5.829 125.579 119.800 -0.084 0.000 2.456 82 Q HA 0.376 4.537 4.340 -0.299 0.000 0.234 82 Q C -0.685 175.124 176.000 -0.318 0.000 1.061 82 Q CA -0.128 55.611 55.803 -0.107 0.000 0.896 82 Q CB 1.298 30.017 28.738 -0.032 0.000 1.233 82 Q HN 0.585 nan 8.270 nan 0.000 0.506 83 M N 1.534 120.851 119.600 -0.472 0.000 2.023 83 M HA 0.416 4.716 4.480 -0.299 0.000 0.325 83 M C -0.416 175.822 176.300 -0.105 0.000 0.963 83 M CA -0.704 53.903 55.300 -1.155 0.000 0.928 83 M CB 0.842 32.365 32.600 -1.794 0.000 1.429 83 M HN 0.199 nan 8.290 nan 0.000 0.404 84 N N 1.743 120.627 118.700 0.307 0.000 2.321 84 N HA 0.565 5.126 4.740 -0.299 0.000 0.299 84 N C -0.312 175.421 175.510 0.372 0.000 1.048 84 N CA -0.350 52.881 53.050 0.302 0.000 0.836 84 N CB 2.141 40.730 38.487 0.170 0.000 1.269 84 N HN 0.863 nan 8.380 nan 0.000 0.486 85 S N 1.299 117.140 115.700 0.236 0.000 4.575 85 S HA -0.088 4.203 4.470 -0.299 0.000 0.051 85 S C -0.122 174.531 174.600 0.087 0.000 0.854 85 S CA -0.434 57.835 58.200 0.114 0.000 1.004 85 S CB -0.710 62.498 63.200 0.013 0.000 0.457 85 S HN 0.291 nan 8.310 nan 0.000 0.794 86 L N 3.172 124.476 121.223 0.135 0.000 2.309 86 L HA 0.342 4.503 4.340 -0.299 0.000 0.225 86 L C 1.599 178.509 176.870 0.066 0.000 1.209 86 L CA 1.455 56.357 54.840 0.103 0.000 0.822 86 L CB -0.421 41.713 42.059 0.126 0.000 1.148 86 L HN 0.753 nan 8.230 nan 0.000 0.591 87 R N -0.411 120.122 120.500 0.054 0.000 2.470 87 R HA 0.361 4.521 4.340 -0.299 0.000 0.296 87 R C -0.005 176.316 176.300 0.034 0.000 1.187 87 R CA 0.217 56.340 56.100 0.039 0.000 1.310 87 R CB -0.478 29.839 30.300 0.027 0.000 1.369 87 R HN 0.622 nan 8.270 nan 0.000 0.733 88 A N 0.891 123.733 122.820 0.038 0.000 2.596 88 A HA -0.250 3.890 4.320 -0.299 0.000 0.300 88 A C 0.291 177.891 177.584 0.027 0.000 1.495 88 A CA 1.936 53.991 52.037 0.031 0.000 0.769 88 A CB -1.288 17.727 19.000 0.026 0.000 1.047 88 A HN 0.812 nan 8.150 nan 0.000 0.436 89 E N -1.370 118.848 120.200 0.030 0.000 2.969 89 E HA 0.129 4.300 4.350 -0.299 0.000 0.120 89 E C -0.996 175.621 176.600 0.029 0.000 0.851 89 E CA 0.042 56.457 56.400 0.025 0.000 1.477 89 E CB 0.564 30.276 29.700 0.021 0.000 0.952 89 E HN 0.410 nan 8.360 nan 0.000 0.388 90 D N 0.455 120.877 120.400 0.036 0.000 3.888 90 D HA 0.037 4.497 4.640 -0.299 0.000 0.271 90 D C -0.577 175.754 176.300 0.051 0.000 1.399 90 D CA -0.054 53.972 54.000 0.043 0.000 0.775 90 D CB 0.687 41.517 40.800 0.050 0.000 1.356 90 D HN -0.052 nan 8.370 nan 0.000 0.753 91 T N 0.970 115.545 114.554 0.035 0.000 2.854 91 T HA 0.400 4.570 4.350 -0.299 0.000 0.336 91 T C 0.446 175.157 174.700 0.018 0.000 1.095 91 T CA 0.330 62.442 62.100 0.020 0.000 1.118 91 T CB 0.888 69.757 68.868 0.003 0.000 1.025 91 T HN 0.328 nan 8.240 nan 0.000 0.549 92 A N 1.209 124.010 122.820 -0.032 0.000 2.564 92 A HA 0.811 4.951 4.320 -0.299 0.000 0.288 92 A C -1.334 176.086 177.584 -0.273 0.000 1.164 92 A CA -0.670 51.339 52.037 -0.045 0.000 0.712 92 A CB 1.599 20.687 19.000 0.147 0.000 1.303 92 A HN 0.636 nan 8.150 nan 0.000 0.418 93 V N 0.315 120.099 119.914 -0.215 0.000 2.760 93 V HA 0.622 4.562 4.120 -0.299 0.000 0.309 93 V C -1.599 174.493 176.094 -0.003 0.000 1.077 93 V CA -0.469 61.685 62.300 -0.244 0.000 0.910 93 V CB 1.675 33.535 31.823 0.061 0.000 1.008 93 V HN 0.779 nan 8.190 nan 0.000 0.424 94 Y N 2.544 122.863 120.300 0.032 0.000 2.630 94 Y HA 0.808 5.264 4.550 -0.157 0.000 0.337 94 Y C -0.903 174.991 175.900 -0.010 0.000 1.051 94 Y CA -2.337 55.800 58.100 0.062 0.000 1.121 94 Y CB 1.571 39.953 38.460 -0.129 0.000 1.299 94 Y HN 0.524 nan 8.280 nan 0.000 0.498 95 Y N -0.657 119.858 120.300 0.359 0.000 2.323 95 Y HA 0.403 4.745 4.550 -0.347 0.000 0.322 95 Y C -0.113 176.042 175.900 0.425 0.000 1.133 95 Y CA -1.264 57.053 58.100 0.362 0.000 1.093 95 Y CB 1.107 39.715 38.460 0.247 0.000 1.203 95 Y HN 0.642 nan 8.280 nan 0.000 0.427 96 c N 2.198 121.185 118.600 0.645 0.000 2.820 96 c HA 0.691 5.081 4.570 -0.299 0.000 0.359 96 c C 0.533 174.801 174.090 0.297 0.000 1.357 96 c CA 0.254 56.888 56.329 0.508 0.000 2.197 96 c CB -0.216 42.610 42.510 0.526 0.000 2.569 96 c HN 0.925 nan 8.230 nan 0.000 0.753 97 A N 1.015 123.595 122.820 -0.399 0.000 2.472 97 A HA 0.462 4.603 4.320 -0.299 0.000 0.312 97 A C -0.465 176.613 177.584 -0.843 0.000 1.023 97 A CA -0.629 51.192 52.037 -0.359 0.000 0.938 97 A CB 0.451 19.526 19.000 0.127 0.000 1.176 97 A HN 0.814 nan 8.150 nan 0.000 0.366 98 R N 0.338 120.419 120.500 -0.699 0.000 2.668 98 R HA 0.683 4.843 4.340 -0.299 0.000 0.268 98 R C -0.614 174.893 176.300 -1.321 0.000 1.232 98 R CA -0.283 55.483 56.100 -0.555 0.000 1.166 98 R CB 0.404 30.786 30.300 0.136 0.000 1.179 98 R HN 1.234 nan 8.270 nan 0.000 0.606 99 L N -0.953 119.769 121.223 -0.834 0.000 2.511 99 L HA 0.276 4.437 4.340 -0.299 0.000 0.247 99 L C -1.336 175.425 176.870 -0.182 0.000 1.180 99 L CA -0.667 53.639 54.840 -0.890 0.000 0.919 99 L CB -0.251 41.236 42.059 -0.954 0.000 1.095 99 L HN 0.635 nan 8.230 nan 0.000 0.534 100 K N 0.452 120.866 120.400 0.024 0.000 2.637 100 K HA 0.453 4.594 4.320 -0.299 0.000 0.184 100 K C -0.230 176.471 176.600 0.168 0.000 1.200 100 K CA -0.132 56.214 56.287 0.097 0.000 1.122 100 K CB 0.831 33.395 32.500 0.107 0.000 0.926 100 K HN 0.419 nan 8.250 nan 0.000 0.535 101 K N 0.395 120.927 120.400 0.220 0.000 6.900 101 K HA -0.299 3.841 4.320 -0.299 0.000 0.714 101 K C -0.555 176.244 176.600 0.331 0.000 2.527 101 K CA 0.796 57.221 56.287 0.230 0.000 1.868 101 K CB -0.527 32.079 32.500 0.177 0.000 2.325 101 K HN 0.361 nan 8.250 nan 0.000 0.231 102 Y N -0.323 120.054 120.300 0.128 0.000 4.539 102 Y HA -0.380 3.990 4.550 -0.302 0.000 0.310 102 Y C 0.142 176.153 175.900 0.184 0.000 1.063 102 Y CA 2.583 60.760 58.100 0.128 0.000 1.767 102 Y CB -1.444 37.084 38.460 0.113 0.000 0.963 102 Y HN 0.932 nan 8.280 nan 0.000 0.425 103 A N -0.223 122.848 122.820 0.418 0.000 2.663 103 A HA 0.527 4.667 4.320 -0.299 0.000 0.273 103 A C -0.884 176.999 177.584 0.498 0.000 0.932 103 A CA 0.138 52.457 52.037 0.470 0.000 1.055 103 A CB -0.060 19.125 19.000 0.309 0.000 1.206 103 A HN 0.400 nan 8.150 nan 0.000 0.485 104 F N 1.084 121.042 119.950 0.014 0.000 2.500 104 F HA 0.616 4.958 4.527 -0.309 0.000 0.349 104 F C -0.776 174.701 175.800 -0.539 0.000 1.127 104 F CA -1.103 56.791 58.000 -0.176 0.000 0.998 104 F CB 1.305 40.269 39.000 -0.061 0.000 1.237 104 F HN 0.205 nan 8.300 nan 0.000 0.439 105 D N 4.961 125.014 120.400 -0.580 0.000 4.450 105 D HA -0.010 4.450 4.640 -0.299 0.000 0.102 105 D C -1.073 174.738 176.300 -0.815 0.000 0.474 105 D CA 0.358 53.908 54.000 -0.750 0.000 0.619 105 D CB -0.823 39.576 40.800 -0.669 0.000 1.628 105 D HN 0.393 nan 8.370 nan 0.000 0.235 106 Y N -1.459 119.032 120.300 0.318 0.000 3.286 106 Y HA 0.548 4.916 4.550 -0.302 0.000 0.270 106 Y C -0.447 175.648 175.900 0.324 0.000 2.084 106 Y CA -1.289 56.875 58.100 0.107 0.000 1.003 106 Y CB -0.173 38.126 38.460 -0.268 0.000 1.695 106 Y HN -0.110 nan 8.280 nan 0.000 0.495 107 W N 0.484 121.973 121.300 0.315 0.000 3.118 107 W HA 0.262 4.762 4.660 -0.266 0.000 0.444 107 W C 0.127 176.797 176.519 0.250 0.000 1.843 107 W CA 0.639 58.134 57.345 0.250 0.000 0.467 107 W CB -1.399 28.223 29.460 0.269 0.000 2.860 107 W HN 0.915 nan 8.180 nan 0.000 0.433 108 G N 1.987 111.013 108.800 0.377 0.000 2.965 108 G HA2 0.438 4.218 3.960 -0.299 0.000 0.301 108 G HA3 0.438 4.218 3.960 -0.299 0.000 0.301 108 G C -0.401 174.692 174.900 0.321 0.000 1.878 108 G CA 0.057 45.378 45.100 0.368 0.000 0.828 108 G HN 0.458 nan 8.290 nan 0.000 0.435 109 Q N 1.105 121.131 119.800 0.376 0.000 2.258 109 Q HA 0.495 4.655 4.340 -0.299 0.000 0.173 109 Q C 0.521 176.591 176.000 0.118 0.000 0.618 109 Q CA 0.855 56.777 55.803 0.198 0.000 0.841 109 Q CB 1.712 30.503 28.738 0.087 0.000 1.177 109 Q HN 1.655 nan 8.270 nan 0.000 0.441 110 G N 1.447 109.990 108.800 -0.429 0.000 3.088 110 G HA2 0.078 3.858 3.960 -0.299 0.000 0.620 110 G HA3 0.078 3.858 3.960 -0.299 0.000 0.620 110 G C -0.794 173.816 174.900 -0.484 0.000 1.375 110 G CA 0.114 44.564 45.100 -1.084 0.000 1.016 110 G HN 0.326 nan 8.290 nan 0.000 0.590 111 T N 0.205 114.475 114.554 -0.472 0.000 2.565 111 T HA 1.000 5.170 4.350 -0.299 0.000 0.266 111 T C -0.469 174.066 174.700 -0.274 0.000 0.905 111 T CA 0.730 62.712 62.100 -0.197 0.000 1.122 111 T CB 1.160 70.027 68.868 -0.002 0.000 1.437 111 T HN 2.201 nan 8.240 nan 0.000 0.506 112 L N -1.104 119.927 121.223 -0.320 0.000 2.983 112 L HA 0.845 5.005 4.340 -0.299 0.000 0.298 112 L C -1.932 174.662 176.870 -0.460 0.000 0.892 112 L CA -1.036 53.475 54.840 -0.547 0.000 1.067 112 L CB 1.000 42.897 42.059 -0.270 0.000 1.649 112 L HN 0.572 nan 8.230 nan 0.000 0.349 113 V N -2.993 116.725 119.914 -0.326 0.000 2.697 113 V HA 0.708 4.648 4.120 -0.299 0.000 0.296 113 V C -0.787 175.281 176.094 -0.043 0.000 1.140 113 V CA -0.087 62.153 62.300 -0.100 0.000 0.921 113 V CB 0.976 32.810 31.823 0.019 0.000 1.036 113 V HN 0.836 nan 8.190 nan 0.000 0.438 114 T N 3.867 118.414 114.554 -0.012 0.000 2.781 114 T HA 0.431 4.602 4.350 -0.299 0.000 0.305 114 T C 0.362 175.076 174.700 0.023 0.000 1.001 114 T CA -0.392 61.708 62.100 0.001 0.000 0.950 114 T CB 1.018 69.884 68.868 -0.003 0.000 0.955 114 T HN 1.301 nan 8.240 nan 0.000 0.471 115 V N 2.592 122.525 119.914 0.031 0.000 2.459 115 V HA 0.121 4.062 4.120 -0.299 0.000 0.255 115 V C 1.123 177.235 176.094 0.031 0.000 1.015 115 V CA -0.869 61.456 62.300 0.041 0.000 1.163 115 V CB -1.520 30.329 31.823 0.044 0.000 1.109 115 V HN 0.946 nan 8.190 nan 0.000 0.473 116 S N 4.058 119.776 115.700 0.031 0.000 2.549 116 S HA 0.378 4.668 4.470 -0.299 0.000 0.278 116 S C 0.221 174.835 174.600 0.023 0.000 1.344 116 S CA 0.634 58.849 58.200 0.024 0.000 1.025 116 S CB 0.732 63.947 63.200 0.025 0.000 0.851 116 S HN 2.262 nan 8.310 nan 0.000 0.530 117 S N 0.000 115.711 115.700 0.019 0.000 2.498 117 S HA 0.000 4.290 4.470 -0.299 0.000 0.327 117 S CA 0.000 58.211 58.200 0.018 0.000 1.107 117 S CB 0.000 63.211 63.200 0.018 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517