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 3lh2_1_K DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TGAGWLGKPI GAFAHWGQGT LVTVSS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.946 176.094 -0.247 0.000 1.182 2 V CA 0.000 62.029 62.300 -0.451 0.000 1.235 2 V CB 0.000 31.270 31.823 -0.922 0.000 1.184 3 Q N 4.516 124.218 119.800 -0.163 0.000 2.293 3 Q HA 0.755 5.094 4.340 -0.001 0.000 0.251 3 Q C -0.380 175.567 176.000 -0.088 0.000 0.930 3 Q CA -0.296 55.463 55.803 -0.073 0.000 0.893 3 Q CB 2.426 31.140 28.738 -0.040 0.000 1.215 3 Q HN 0.632 nan 8.270 nan 0.000 0.425 4 L N 1.416 122.615 121.223 -0.039 0.000 2.376 4 L HA 0.661 5.001 4.340 -0.001 0.000 0.275 4 L C -0.842 176.019 176.870 -0.014 0.000 0.987 4 L CA -0.882 53.928 54.840 -0.050 0.000 0.828 4 L CB 2.069 44.087 42.059 -0.068 0.000 1.249 4 L HN 0.387 nan 8.230 nan 0.000 0.409 5 V N 3.096 122.994 119.914 -0.025 0.000 2.448 5 V HA 0.410 4.530 4.120 -0.001 0.000 0.295 5 V C -0.235 175.864 176.094 0.009 0.000 1.025 5 V CA -0.585 61.716 62.300 0.001 0.000 0.859 5 V CB 1.822 33.642 31.823 -0.005 0.000 0.988 5 V HN 0.741 nan 8.190 nan 0.000 0.431 6 Q N 1.806 121.631 119.800 0.042 0.000 2.215 6 Q HA 0.550 4.890 4.340 -0.001 0.000 0.256 6 Q C 0.181 176.219 176.000 0.062 0.000 0.972 6 Q CA -0.634 55.215 55.803 0.076 0.000 0.889 6 Q CB 1.972 30.784 28.738 0.123 0.000 1.281 6 Q HN 0.887 nan 8.270 nan 0.000 0.456 7 S N 0.038 115.781 115.700 0.071 0.000 2.572 7 S HA 0.262 4.731 4.470 -0.001 0.000 0.267 7 S C 0.577 175.197 174.600 0.033 0.000 1.361 7 S CA -0.472 57.756 58.200 0.047 0.000 1.009 7 S CB 0.352 63.580 63.200 0.047 0.000 0.888 7 S HN 0.711 nan 8.310 nan 0.000 0.553 8 G N -0.017 108.795 108.800 0.020 0.000 2.651 8 G HA2 0.509 4.469 3.960 -0.001 0.000 0.260 8 G HA3 0.509 4.469 3.960 -0.001 0.000 0.260 8 G C 0.315 175.217 174.900 0.003 0.000 1.216 8 G CA -0.545 44.563 45.100 0.012 0.000 0.913 8 G HN 1.266 nan 8.290 nan 0.000 0.535 9 A N -0.466 122.356 122.820 0.002 0.000 2.547 9 A HA 0.453 4.773 4.320 -0.001 0.000 0.233 9 A C 0.370 177.947 177.584 -0.012 0.000 1.067 9 A CA 0.748 52.783 52.037 -0.002 0.000 0.763 9 A CB 0.229 19.231 19.000 0.003 0.000 1.007 9 A HN 0.748 nan 8.150 nan 0.000 0.506 10 E N -0.246 119.943 120.200 -0.020 0.000 2.356 10 E HA 0.585 4.934 4.350 -0.001 0.000 0.275 10 E C -1.875 174.709 176.600 -0.027 0.000 0.904 10 E CA -0.511 55.870 56.400 -0.032 0.000 0.757 10 E CB 2.232 31.897 29.700 -0.057 0.000 1.232 10 E HN 0.415 nan 8.360 nan 0.000 0.442 11 V N 4.471 124.370 119.914 -0.025 0.000 2.443 11 V HA 0.501 4.621 4.120 -0.001 0.000 0.293 11 V C -0.477 175.603 176.094 -0.024 0.000 1.021 11 V CA -0.806 61.483 62.300 -0.018 0.000 0.848 11 V CB 1.415 33.231 31.823 -0.010 0.000 0.998 11 V HN 0.532 nan 8.190 nan 0.000 0.424 12 K N 2.662 123.046 120.400 -0.026 0.000 2.352 12 K HA 0.745 5.064 4.320 -0.001 0.000 0.240 12 K C -0.516 176.071 176.600 -0.021 0.000 1.017 12 K CA -0.900 55.368 56.287 -0.031 0.000 0.851 12 K CB 2.715 35.186 32.500 -0.048 0.000 1.261 12 K HN 0.392 nan 8.250 nan 0.000 0.451 13 R N 0.636 121.122 120.500 -0.023 0.000 2.589 13 R HA 0.436 4.775 4.340 -0.001 0.000 0.293 13 R C -2.516 173.774 176.300 -0.017 0.000 0.963 13 R CA -2.061 54.029 56.100 -0.016 0.000 0.905 13 R CB 0.780 31.071 30.300 -0.016 0.000 1.144 13 R HN 0.527 nan 8.270 nan 0.000 0.459 14 P HA -0.019 nan 4.420 nan 0.000 0.263 14 P C 0.968 178.259 177.300 -0.015 0.000 1.168 14 P CA 1.925 65.019 63.100 -0.009 0.000 0.759 14 P CB 0.312 32.009 31.700 -0.005 0.000 0.782 15 G N 1.598 110.388 108.800 -0.017 0.000 2.225 15 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.254 15 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.254 15 G C 0.588 175.470 174.900 -0.030 0.000 0.988 15 G CA 0.464 45.551 45.100 -0.021 0.000 0.625 15 G HN 0.811 nan 8.290 nan 0.000 0.527 16 S N -0.538 115.142 115.700 -0.033 0.000 2.632 16 S HA 0.803 5.273 4.470 -0.001 0.000 0.267 16 S C 0.278 174.843 174.600 -0.058 0.000 1.193 16 S CA 0.678 58.852 58.200 -0.043 0.000 1.003 16 S CB 1.743 64.918 63.200 -0.042 0.000 1.073 16 S HN 1.003 nan 8.310 nan 0.000 0.553 17 S N -0.929 114.729 115.700 -0.070 0.000 2.569 17 S HA 0.751 5.221 4.470 -0.001 0.000 0.280 17 S C -1.374 173.158 174.600 -0.112 0.000 1.111 17 S CA -0.680 57.464 58.200 -0.094 0.000 0.887 17 S CB 1.674 64.818 63.200 -0.093 0.000 1.095 17 S HN 0.887 nan 8.310 nan 0.000 0.476 18 V N 1.734 121.557 119.914 -0.153 0.000 2.841 18 V HA 0.748 4.868 4.120 -0.001 0.000 0.310 18 V C -1.158 174.809 176.094 -0.211 0.000 1.090 18 V CA -0.109 62.086 62.300 -0.175 0.000 0.930 18 V CB 2.355 34.051 31.823 -0.211 0.000 1.014 18 V HN 0.927 nan 8.190 nan 0.000 0.425 19 T N 5.301 119.749 114.554 -0.176 0.000 2.812 19 T HA 0.615 4.965 4.350 -0.001 0.000 0.282 19 T C -0.819 173.799 174.700 -0.136 0.000 0.990 19 T CA -0.294 61.703 62.100 -0.171 0.000 0.960 19 T CB 1.466 70.262 68.868 -0.120 0.000 0.948 19 T HN 0.540 nan 8.240 nan 0.000 0.438 20 V N 3.743 123.528 119.914 -0.216 0.000 2.459 20 V HA 0.621 4.741 4.120 -0.001 0.000 0.295 20 V C 0.358 176.480 176.094 0.046 0.000 1.029 20 V CA -0.876 61.340 62.300 -0.140 0.000 0.874 20 V CB 1.718 33.359 31.823 -0.302 0.000 0.985 20 V HN 1.032 nan 8.190 nan 0.000 0.438 21 S N 3.182 118.978 115.700 0.161 0.000 2.565 21 S HA 0.664 5.134 4.470 -0.001 0.000 0.290 21 S C -0.527 174.160 174.600 0.145 0.000 1.150 21 S CA -0.695 57.564 58.200 0.098 0.000 1.058 21 S CB 1.627 64.872 63.200 0.075 0.000 1.032 21 S HN 0.965 nan 8.310 nan 0.000 0.510 22 c N 3.267 121.877 118.600 0.018 0.000 2.505 22 c HA 0.671 5.240 4.570 -0.001 0.000 0.342 22 c C -0.740 173.273 174.090 -0.129 0.000 1.121 22 c CA -0.548 55.765 56.329 -0.027 0.000 1.306 22 c CB 0.077 42.496 42.510 -0.150 0.000 1.897 22 c HN 1.104 nan 8.230 nan 0.000 0.446 23 K N 4.659 124.989 120.400 -0.116 0.000 2.235 23 K HA 0.747 5.067 4.320 -0.001 0.000 0.266 23 K C -0.193 176.331 176.600 -0.126 0.000 0.980 23 K CA -0.151 56.045 56.287 -0.152 0.000 0.849 23 K CB 1.471 33.890 32.500 -0.135 0.000 1.098 23 K HN 0.874 nan 8.250 nan 0.000 0.445 24 A N 2.508 125.244 122.820 -0.140 0.000 2.309 24 A HA 0.454 4.773 4.320 -0.001 0.000 0.298 24 A C -0.644 176.846 177.584 -0.156 0.000 1.165 24 A CA -0.498 51.478 52.037 -0.102 0.000 0.821 24 A CB 0.815 19.854 19.000 0.066 0.000 1.102 24 A HN 0.714 nan 8.150 nan 0.000 0.500 25 S N 1.301 116.895 115.700 -0.176 0.000 2.672 25 S HA 0.769 5.238 4.470 -0.001 0.000 0.291 25 S C -0.379 174.023 174.600 -0.329 0.000 1.145 25 S CA 0.105 58.185 58.200 -0.199 0.000 1.013 25 S CB 0.966 64.086 63.200 -0.133 0.000 1.017 25 S HN 2.621 nan 8.310 nan 0.000 0.487 26 G N 1.606 110.124 108.800 -0.471 0.000 3.160 26 G HA2 0.507 4.467 3.960 -0.001 0.000 0.573 26 G HA3 0.507 4.467 3.960 -0.001 0.000 0.573 26 G C 0.505 174.671 174.900 -1.224 0.000 1.286 26 G CA -0.050 44.409 45.100 -1.069 0.000 1.151 26 G HN 2.425 nan 8.290 nan 0.000 0.555 27 G N 0.389 108.565 108.800 -1.040 0.000 2.698 27 G HA2 0.453 4.413 3.960 -0.001 0.000 0.233 27 G HA3 0.453 4.413 3.960 -0.001 0.000 0.233 27 G C 0.736 175.619 174.900 -0.029 0.000 1.352 27 G CA 0.875 45.825 45.100 -0.250 0.000 0.879 27 G HN 2.574 nan 8.290 nan 0.000 0.567 28 S N -1.217 114.589 115.700 0.176 0.000 2.592 28 S HA 0.740 5.210 4.470 -0.001 0.000 0.271 28 S C 0.571 175.338 174.600 0.278 0.000 1.326 28 S CA 0.817 59.135 58.200 0.197 0.000 1.024 28 S CB 0.828 64.117 63.200 0.147 0.000 0.921 28 S HN 1.861 nan 8.310 nan 0.000 0.527 29 F N 0.724 120.696 119.950 0.037 0.000 2.619 29 F HA 0.141 4.667 4.527 -0.000 0.000 0.281 29 F C 2.089 177.887 175.800 -0.004 0.000 1.065 29 F CA 0.755 58.775 58.000 0.033 0.000 1.304 29 F CB 0.011 38.994 39.000 -0.029 0.000 1.059 29 F HN 0.446 nan 8.300 nan 0.000 0.648 30 S N -0.289 115.394 115.700 -0.029 0.000 2.453 30 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 30 S C 1.591 176.026 174.600 -0.275 0.000 1.005 30 S CA 1.509 59.622 58.200 -0.144 0.000 0.949 30 S CB -0.777 62.428 63.200 0.008 0.000 0.774 30 S HN 0.579 nan 8.310 nan 0.000 0.510 31 T N -0.863 113.443 114.554 -0.413 0.000 3.223 31 T HA 0.356 4.706 4.350 -0.001 0.000 0.259 31 T C -0.245 174.010 174.700 -0.743 0.000 1.015 31 T CA -0.444 61.327 62.100 -0.547 0.000 0.908 31 T CB -0.451 68.053 68.868 -0.606 0.000 1.054 31 T HN 0.276 nan 8.240 nan 0.000 0.567 32 Y N 0.567 120.764 120.300 -0.173 0.000 2.477 32 Y HA 0.637 5.187 4.550 -0.001 0.000 0.347 32 Y C 0.196 175.981 175.900 -0.190 0.000 0.981 32 Y CA -1.825 56.186 58.100 -0.148 0.000 1.033 32 Y CB 1.712 40.092 38.460 -0.133 0.000 1.245 32 Y HN 0.158 nan 8.280 nan 0.000 0.455 33 A N 3.915 126.768 122.820 0.055 0.000 2.396 33 A HA 0.435 4.754 4.320 -0.001 0.000 0.279 33 A C -0.844 176.701 177.584 -0.065 0.000 1.165 33 A CA -0.261 51.774 52.037 -0.004 0.000 0.824 33 A CB -0.224 18.813 19.000 0.062 0.000 1.100 33 A HN 0.779 nan 8.150 nan 0.000 0.516 34 L N 3.275 124.408 121.223 -0.150 0.000 2.295 34 L HA 0.624 4.963 4.340 -0.001 0.000 0.285 34 L C -0.004 176.708 176.870 -0.263 0.000 1.035 34 L CA 0.141 54.822 54.840 -0.265 0.000 0.806 34 L CB 1.594 43.482 42.059 -0.285 0.000 1.214 34 L HN 0.629 nan 8.230 nan 0.000 0.426 35 S N 2.649 118.063 115.700 -0.478 0.000 2.600 35 S HA 0.577 5.046 4.470 -0.001 0.000 0.300 35 S C -1.671 172.576 174.600 -0.588 0.000 1.087 35 S CA -0.406 57.569 58.200 -0.375 0.000 0.965 35 S CB 1.253 64.268 63.200 -0.307 0.000 1.089 35 S HN 0.565 nan 8.310 nan 0.000 0.496 36 W N 1.159 122.297 121.300 -0.271 0.000 2.529 36 W HA 0.678 5.337 4.660 -0.001 0.000 0.321 36 W C -0.916 175.479 176.519 -0.207 0.000 1.047 36 W CA -0.470 56.751 57.345 -0.207 0.000 1.216 36 W CB 1.242 30.609 29.460 -0.155 0.000 1.357 36 W HN 0.278 nan 8.180 nan 0.000 0.489 37 V N 4.212 124.227 119.914 0.169 0.000 2.735 37 V HA 0.638 4.757 4.120 -0.001 0.000 0.310 37 V C -0.179 176.068 176.094 0.255 0.000 1.061 37 V CA -1.266 61.166 62.300 0.220 0.000 0.913 37 V CB 1.885 33.922 31.823 0.356 0.000 1.005 37 V HN 0.616 nan 8.190 nan 0.000 0.428 38 R N 2.912 123.470 120.500 0.096 0.000 2.912 38 R HA 0.844 5.184 4.340 -0.001 0.000 0.262 38 R C -1.203 175.105 176.300 0.013 0.000 1.057 38 R CA -0.956 55.080 56.100 -0.106 0.000 0.981 38 R CB 2.293 32.165 30.300 -0.715 0.000 1.201 38 R HN 0.610 nan 8.270 nan 0.000 0.484 39 Q N 1.201 120.981 119.800 -0.034 0.000 2.309 39 Q HA 0.438 4.777 4.340 -0.001 0.000 0.254 39 Q C -1.448 174.551 176.000 -0.001 0.000 0.938 39 Q CA -0.514 55.321 55.803 0.052 0.000 0.789 39 Q CB 2.204 31.047 28.738 0.175 0.000 1.313 39 Q HN 0.857 nan 8.270 nan 0.000 0.438 40 A N 4.462 127.284 122.820 0.003 0.000 2.406 40 A HA 0.509 4.828 4.320 -0.001 0.000 0.243 40 A C -2.294 175.309 177.584 0.031 0.000 1.082 40 A CA -0.985 51.061 52.037 0.014 0.000 0.786 40 A CB -0.202 18.815 19.000 0.028 0.000 1.029 40 A HN 0.552 nan 8.150 nan 0.000 0.495 41 P HA 0.208 nan 4.420 nan 0.000 0.261 41 P C 0.971 178.291 177.300 0.032 0.000 1.183 41 P CA 1.936 65.056 63.100 0.034 0.000 0.761 41 P CB 0.395 32.113 31.700 0.031 0.000 0.785 42 G N 2.355 111.174 108.800 0.032 0.000 2.189 42 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 42 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 42 G C 0.473 175.390 174.900 0.028 0.000 0.975 42 G CA -0.047 45.069 45.100 0.027 0.000 0.644 42 G HN 0.543 nan 8.290 nan 0.000 0.537 43 R N -0.251 120.269 120.500 0.034 0.000 2.981 43 R HA 0.626 4.965 4.340 -0.001 0.000 0.228 43 R C 0.927 177.253 176.300 0.044 0.000 1.421 43 R CA -0.253 55.869 56.100 0.037 0.000 1.073 43 R CB 0.497 30.821 30.300 0.040 0.000 1.568 43 R HN 0.238 nan 8.270 nan 0.000 0.514 44 G N 0.323 109.153 108.800 0.051 0.000 2.528 44 G HA2 0.428 4.388 3.960 -0.001 0.000 0.289 44 G HA3 0.428 4.388 3.960 -0.001 0.000 0.289 44 G C -0.227 174.724 174.900 0.085 0.000 1.192 44 G CA -0.785 44.351 45.100 0.059 0.000 0.921 44 G HN 0.244 nan 8.290 nan 0.000 0.512 45 L N -0.143 121.138 121.223 0.097 0.000 2.439 45 L HA 0.391 4.731 4.340 -0.001 0.000 0.269 45 L C 0.451 177.435 176.870 0.191 0.000 1.179 45 L CA 0.045 54.977 54.840 0.152 0.000 0.828 45 L CB 0.943 43.104 42.059 0.170 0.000 1.106 45 L HN 0.620 nan 8.230 nan 0.000 0.467 46 E N 1.939 122.277 120.200 0.229 0.000 2.274 46 E HA 0.141 4.491 4.350 -0.001 0.000 0.269 46 E C -1.748 175.043 176.600 0.318 0.000 0.891 46 E CA -0.748 55.810 56.400 0.264 0.000 0.784 46 E CB 1.153 30.987 29.700 0.223 0.000 1.225 46 E HN 0.482 nan 8.360 nan 0.000 0.412 47 W N 7.377 128.805 121.300 0.213 0.000 2.345 47 W HA 0.244 4.904 4.660 0.000 0.000 0.308 47 W C 0.107 176.741 176.519 0.192 0.000 1.273 47 W CA -0.125 57.348 57.345 0.213 0.000 1.243 47 W CB 0.770 30.376 29.460 0.244 0.000 1.260 47 W HN 0.727 nan 8.180 nan 0.000 0.509 48 M N 4.628 123.850 119.600 -0.630 0.000 2.556 48 M HA 0.360 4.840 4.480 -0.001 0.000 0.264 48 M C 1.059 176.755 176.300 -1.008 0.000 1.163 48 M CA 1.102 55.937 55.300 -0.775 0.000 1.186 48 M CB 0.089 32.211 32.600 -0.797 0.000 1.321 48 M HN 0.549 nan 8.290 nan 0.000 0.485 49 G N -0.925 107.060 108.800 -1.359 0.000 2.315 49 G HA2 0.492 4.451 3.960 -0.001 0.000 0.294 49 G HA3 0.492 4.451 3.960 -0.001 0.000 0.294 49 G C -1.628 173.123 174.900 -0.249 0.000 1.300 49 G CA -0.332 44.243 45.100 -0.875 0.000 0.843 49 G HN 0.398 nan 8.290 nan 0.000 0.527 50 G N -2.244 106.610 108.800 0.089 0.000 2.600 50 G HA2 0.802 4.761 3.960 -0.001 0.000 0.293 50 G HA3 0.802 4.761 3.960 -0.001 0.000 0.293 50 G C -1.803 173.149 174.900 0.086 0.000 1.408 50 G CA 0.196 45.390 45.100 0.157 0.000 0.782 50 G HN 1.844 nan 8.290 nan 0.000 0.482 51 V N -0.223 119.728 119.914 0.062 0.000 2.971 51 V HA 0.696 4.815 4.120 -0.001 0.000 0.309 51 V C -1.128 174.950 176.094 -0.026 0.000 1.130 51 V CA -1.004 61.308 62.300 0.020 0.000 0.964 51 V CB 1.874 33.733 31.823 0.060 0.000 1.029 51 V HN 0.667 nan 8.190 nan 0.000 0.427 52 I N 7.742 128.291 120.570 -0.036 0.000 2.307 52 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 52 I C -1.720 174.349 176.117 -0.079 0.000 1.054 52 I CA -1.816 59.440 61.300 -0.073 0.000 1.218 52 I CB 1.616 39.585 38.000 -0.052 0.000 1.398 52 I HN 0.484 nan 8.210 nan 0.000 0.475 53 P HA -0.214 nan 4.420 nan 0.000 0.215 53 P C 1.798 179.084 177.300 -0.024 0.000 1.157 53 P CA 0.930 63.991 63.100 -0.064 0.000 0.874 53 P CB 0.317 31.925 31.700 -0.153 0.000 0.790 54 L N -1.023 120.164 121.223 -0.061 0.000 2.013 54 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 54 L C 2.007 178.865 176.870 -0.019 0.000 1.073 54 L CA 1.965 56.784 54.840 -0.035 0.000 0.753 54 L CB -1.286 40.733 42.059 -0.067 0.000 0.890 54 L HN -0.088 nan 8.230 nan 0.000 0.432 55 L N -1.326 119.881 121.223 -0.027 0.000 2.592 55 L HA 0.093 4.433 4.340 -0.001 0.000 0.227 55 L C 0.526 177.393 176.870 -0.004 0.000 1.127 55 L CA 0.475 55.306 54.840 -0.015 0.000 0.884 55 L CB -0.433 41.613 42.059 -0.022 0.000 1.065 55 L HN 0.220 nan 8.230 nan 0.000 0.457 56 T N 0.779 115.335 114.554 0.002 0.000 3.946 56 T HA -0.213 4.136 4.350 -0.001 0.000 0.356 56 T C 0.117 174.818 174.700 0.002 0.000 0.758 56 T CA 0.649 62.758 62.100 0.015 0.000 1.911 56 T CB -1.984 66.899 68.868 0.026 0.000 1.835 56 T HN 0.210 nan 8.240 nan 0.000 0.807 57 I N 2.002 122.564 120.570 -0.013 0.000 2.339 57 I HA 0.396 4.566 4.170 -0.001 0.000 0.290 57 I C 1.056 177.141 176.117 -0.053 0.000 0.994 57 I CA -0.682 60.602 61.300 -0.028 0.000 1.191 57 I CB 1.585 39.571 38.000 -0.023 0.000 1.343 57 I HN 0.317 nan 8.210 nan 0.000 0.458 58 T N 1.933 116.420 114.554 -0.110 0.000 2.952 58 T HA 0.528 4.877 4.350 -0.001 0.000 0.286 58 T C -0.418 174.087 174.700 -0.326 0.000 1.024 58 T CA -0.850 61.097 62.100 -0.254 0.000 1.029 58 T CB 2.033 70.660 68.868 -0.401 0.000 1.094 58 T HN 0.495 nan 8.240 nan 0.000 0.515 59 N N 0.479 118.930 118.700 -0.415 0.000 2.572 59 N HA 0.280 5.020 4.740 -0.001 0.000 0.287 59 N C -2.164 173.275 175.510 -0.118 0.000 1.136 59 N CA -0.609 52.357 53.050 -0.140 0.000 0.900 59 N CB 0.750 39.327 38.487 0.151 0.000 1.484 59 N HN 0.781 nan 8.380 nan 0.000 0.526 60 Y N 0.989 121.383 120.300 0.156 0.000 2.446 60 Y HA 0.719 5.268 4.550 -0.001 0.000 0.338 60 Y C 0.772 176.768 175.900 0.160 0.000 1.055 60 Y CA -1.573 56.548 58.100 0.035 0.000 1.101 60 Y CB 1.805 40.291 38.460 0.043 0.000 1.221 60 Y HN 0.548 nan 8.280 nan 0.000 0.460 61 A N 3.769 126.740 122.820 0.251 0.000 2.450 61 A HA 0.247 4.567 4.320 -0.001 0.000 0.255 61 A C -1.841 175.941 177.584 0.330 0.000 1.096 61 A CA -1.347 50.947 52.037 0.428 0.000 0.778 61 A CB 0.093 19.377 19.000 0.473 0.000 1.031 61 A HN 0.613 nan 8.150 nan 0.000 0.494 62 P HA -0.232 nan 4.420 nan 0.000 0.218 62 P C 1.522 178.855 177.300 0.054 0.000 1.154 62 P CA 1.582 64.769 63.100 0.146 0.000 0.872 62 P CB 0.022 31.789 31.700 0.113 0.000 0.790 63 R N -1.792 118.692 120.500 -0.027 0.000 2.119 63 R HA -0.172 4.167 4.340 -0.001 0.000 0.246 63 R C 1.791 177.834 176.300 -0.427 0.000 1.146 63 R CA 1.688 57.603 56.100 -0.308 0.000 0.962 63 R CB -0.700 29.254 30.300 -0.576 0.000 0.863 63 R HN 0.286 nan 8.270 nan 0.000 0.442 64 F N -0.473 119.478 119.950 0.001 0.000 2.721 64 F HA 0.133 4.660 4.527 -0.001 0.000 0.301 64 F C 0.688 176.428 175.800 -0.100 0.000 1.096 64 F CA -0.648 57.317 58.000 -0.059 0.000 1.308 64 F CB 0.047 38.989 39.000 -0.096 0.000 1.086 64 F HN -0.109 nan 8.300 nan 0.000 0.587 65 Q N 1.290 121.154 119.800 0.107 0.000 2.239 65 Q HA 0.345 4.684 4.340 -0.001 0.000 0.286 65 Q C 1.065 177.073 176.000 0.013 0.000 1.102 65 Q CA 1.200 57.047 55.803 0.073 0.000 0.936 65 Q CB 0.269 29.092 28.738 0.141 0.000 1.127 65 Q HN 0.549 nan 8.270 nan 0.000 0.380 66 G N 4.317 113.095 108.800 -0.038 0.000 2.259 66 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 66 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 66 G C 0.885 175.748 174.900 -0.061 0.000 1.001 66 G CA 0.216 45.295 45.100 -0.035 0.000 0.627 66 G HN 0.588 nan 8.290 nan 0.000 0.501 67 R N -0.465 119.992 120.500 -0.072 0.000 2.335 67 R HA 0.503 4.842 4.340 -0.001 0.000 0.210 67 R C 0.555 176.775 176.300 -0.135 0.000 0.892 67 R CA 0.180 56.241 56.100 -0.065 0.000 1.048 67 R CB 0.949 31.253 30.300 0.005 0.000 1.067 67 R HN 0.456 nan 8.270 nan 0.000 0.524 68 I N 0.888 121.302 120.570 -0.259 0.000 2.545 68 I HA 0.285 4.455 4.170 -0.001 0.000 0.292 68 I C -1.264 174.515 176.117 -0.563 0.000 1.040 68 I CA -0.421 60.638 61.300 -0.402 0.000 1.068 68 I CB 2.572 40.289 38.000 -0.470 0.000 1.251 68 I HN -0.118 nan 8.210 nan 0.000 0.424 69 T N 7.781 122.126 114.554 -0.348 0.000 2.890 69 T HA 0.524 4.874 4.350 -0.001 0.000 0.295 69 T C -0.467 174.219 174.700 -0.024 0.000 0.993 69 T CA -0.255 61.754 62.100 -0.151 0.000 0.979 69 T CB 0.970 69.793 68.868 -0.075 0.000 0.967 69 T HN 0.292 nan 8.240 nan 0.000 0.441 70 I N 3.960 124.659 120.570 0.215 0.000 2.354 70 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 70 I C 0.610 176.869 176.117 0.236 0.000 0.989 70 I CA -0.539 60.899 61.300 0.230 0.000 1.188 70 I CB 1.616 39.830 38.000 0.357 0.000 1.342 70 I HN 0.655 nan 8.210 nan 0.000 0.457 71 T N 2.529 117.229 114.554 0.244 0.000 2.916 71 T HA 0.897 5.246 4.350 -0.001 0.000 0.292 71 T C -0.641 174.247 174.700 0.312 0.000 1.064 71 T CA -0.928 61.315 62.100 0.238 0.000 1.011 71 T CB 2.252 71.233 68.868 0.189 0.000 1.152 71 T HN 0.632 nan 8.240 nan 0.000 0.510 72 A N 0.758 123.742 122.820 0.272 0.000 2.435 72 A HA 0.728 5.048 4.320 -0.001 0.000 0.304 72 A C -1.299 176.455 177.584 0.284 0.000 1.064 72 A CA -0.689 51.540 52.037 0.319 0.000 0.727 72 A CB 1.724 20.904 19.000 0.300 0.000 1.284 72 A HN 0.835 nan 8.150 nan 0.000 0.415 73 D N 1.184 121.732 120.400 0.246 0.000 2.408 73 D HA 0.271 4.911 4.640 -0.001 0.000 0.261 73 D C 0.926 177.236 176.300 0.017 0.000 1.190 73 D CA -0.402 53.684 54.000 0.143 0.000 0.910 73 D CB 0.581 41.491 40.800 0.184 0.000 1.097 73 D HN 0.527 nan 8.370 nan 0.000 0.522 74 R N 0.884 121.443 120.500 0.098 0.000 2.159 74 R HA -0.099 4.241 4.340 -0.001 0.000 0.237 74 R C 1.739 178.014 176.300 -0.042 0.000 1.131 74 R CA 1.267 57.416 56.100 0.082 0.000 0.982 74 R CB 0.057 30.437 30.300 0.134 0.000 0.868 74 R HN 0.305 nan 8.270 nan 0.000 0.453 75 S N 0.044 115.723 115.700 -0.035 0.000 2.368 75 S HA -0.123 4.347 4.470 -0.001 0.000 0.224 75 S C 2.023 176.564 174.600 -0.098 0.000 1.029 75 S CA 1.812 59.985 58.200 -0.045 0.000 0.988 75 S CB -0.233 62.956 63.200 -0.017 0.000 0.838 75 S HN 0.543 nan 8.310 nan 0.000 0.462 76 T N -1.937 112.531 114.554 -0.143 0.000 3.054 76 T HA 0.329 4.679 4.350 -0.001 0.000 0.255 76 T C 0.418 174.908 174.700 -0.351 0.000 1.035 76 T CA 0.294 62.287 62.100 -0.178 0.000 0.941 76 T CB -0.193 68.615 68.868 -0.101 0.000 1.026 76 T HN 0.093 nan 8.240 nan 0.000 0.533 77 S N 0.842 116.171 115.700 -0.618 0.000 3.706 77 S HA -0.119 4.351 4.470 -0.001 0.000 0.363 77 S C -0.039 173.858 174.600 -1.171 0.000 0.999 77 S CA 0.764 58.169 58.200 -1.326 0.000 1.143 77 S CB -1.921 60.839 63.200 -0.733 0.000 0.902 77 S HN 0.833 nan 8.310 nan 0.000 0.476 78 T N 1.458 115.527 114.554 -0.809 0.000 2.879 78 T HA 0.692 5.042 4.350 -0.001 0.000 0.290 78 T C 0.006 174.562 174.700 -0.240 0.000 0.993 78 T CA 0.146 61.990 62.100 -0.427 0.000 0.975 78 T CB 1.785 70.413 68.868 -0.400 0.000 0.981 78 T HN 0.562 nan 8.240 nan 0.000 0.439 79 A N 3.141 125.891 122.820 -0.117 0.000 2.295 79 A HA 0.874 5.194 4.320 -0.001 0.000 0.318 79 A C -1.441 176.105 177.584 -0.063 0.000 1.134 79 A CA -0.559 51.522 52.037 0.074 0.000 0.827 79 A CB 0.632 19.746 19.000 0.191 0.000 1.136 79 A HN 0.830 nan 8.150 nan 0.000 0.493 80 Y N -0.152 120.358 120.300 0.351 0.000 2.512 80 Y HA 0.556 5.106 4.550 -0.001 0.000 0.348 80 Y C -0.507 175.344 175.900 -0.081 0.000 0.990 80 Y CA -0.786 57.410 58.100 0.161 0.000 1.033 80 Y CB 2.302 40.785 38.460 0.038 0.000 1.259 80 Y HN 0.598 nan 8.280 nan 0.000 0.461 81 L N 2.944 123.919 121.223 -0.414 0.000 2.342 81 L HA 0.513 4.853 4.340 -0.001 0.000 0.276 81 L C -0.875 175.696 176.870 -0.499 0.000 0.997 81 L CA -0.519 53.818 54.840 -0.837 0.000 0.838 81 L CB 1.444 42.346 42.059 -1.927 0.000 1.224 81 L HN 0.697 nan 8.230 nan 0.000 0.416 82 E N 4.212 124.212 120.200 -0.333 0.000 2.134 82 E HA 0.435 4.784 4.350 -0.001 0.000 0.278 82 E C -1.670 174.763 176.600 -0.279 0.000 0.959 82 E CA -0.750 55.491 56.400 -0.264 0.000 0.783 82 E CB 1.266 30.860 29.700 -0.178 0.000 1.095 82 E HN 0.565 nan 8.360 nan 0.000 0.399 83 L N 5.483 126.541 121.223 -0.274 0.000 2.325 83 L HA 0.450 4.790 4.340 -0.001 0.000 0.281 83 L C -0.982 175.796 176.870 -0.153 0.000 1.004 83 L CA -0.564 54.142 54.840 -0.223 0.000 0.823 83 L CB 1.206 43.103 42.059 -0.271 0.000 1.236 83 L HN 0.529 nan 8.230 nan 0.000 0.415 84 N N 1.953 120.588 118.700 -0.108 0.000 2.459 84 N HA 0.387 5.126 4.740 -0.001 0.000 0.288 84 N C -0.093 175.388 175.510 -0.049 0.000 1.186 84 N CA -0.233 52.769 53.050 -0.080 0.000 0.917 84 N CB 1.542 39.984 38.487 -0.076 0.000 1.219 84 N HN 0.538 nan 8.380 nan 0.000 0.525 85 S N -0.304 115.370 115.700 -0.042 0.000 3.631 85 S HA -0.174 4.295 4.470 -0.001 0.000 0.366 85 S C 0.356 174.946 174.600 -0.016 0.000 0.993 85 S CA 0.076 58.260 58.200 -0.027 0.000 1.167 85 S CB -1.799 61.389 63.200 -0.021 0.000 0.909 85 S HN 0.435 nan 8.310 nan 0.000 0.478 86 L N 1.126 122.335 121.223 -0.024 0.000 2.615 86 L HA 0.016 4.356 4.340 -0.001 0.000 0.284 86 L C 1.158 178.030 176.870 0.004 0.000 1.237 86 L CA 0.827 55.661 54.840 -0.010 0.000 0.905 86 L CB 0.085 42.128 42.059 -0.028 0.000 1.149 86 L HN 0.411 nan 8.230 nan 0.000 0.499 87 R N 4.234 124.748 120.500 0.023 0.000 2.828 87 R HA 0.383 4.722 4.340 -0.001 0.000 0.264 87 R C -1.895 174.425 176.300 0.034 0.000 1.022 87 R CA -1.787 54.326 56.100 0.022 0.000 1.021 87 R CB 0.235 30.547 30.300 0.021 0.000 1.163 87 R HN 0.260 nan 8.270 nan 0.000 0.494 88 P HA -0.080 nan 4.420 nan 0.000 0.226 88 P C -0.130 177.197 177.300 0.044 0.000 1.153 88 P CA 0.945 64.064 63.100 0.032 0.000 0.777 88 P CB 0.241 31.954 31.700 0.022 0.000 0.794 89 E N -0.580 119.648 120.200 0.046 0.000 2.478 89 E HA -0.092 4.258 4.350 -0.001 0.000 0.198 89 E C 1.104 177.756 176.600 0.087 0.000 1.046 89 E CA 0.620 57.052 56.400 0.054 0.000 0.870 89 E CB -0.672 29.052 29.700 0.041 0.000 0.818 89 E HN 0.295 nan 8.360 nan 0.000 0.527 90 D N 0.449 120.914 120.400 0.109 0.000 2.349 90 D HA -0.020 4.620 4.640 -0.001 0.000 0.215 90 D C 0.009 176.432 176.300 0.205 0.000 1.016 90 D CA 0.429 54.538 54.000 0.183 0.000 0.870 90 D CB 0.037 40.945 40.800 0.180 0.000 0.917 90 D HN 0.030 nan 8.370 nan 0.000 0.524 91 T N 1.652 116.283 114.554 0.129 0.000 2.831 91 T HA 0.371 4.720 4.350 -0.001 0.000 0.291 91 T C 0.231 174.994 174.700 0.105 0.000 0.981 91 T CA 0.183 62.354 62.100 0.119 0.000 1.174 91 T CB 0.533 69.444 68.868 0.071 0.000 0.929 91 T HN 0.169 nan 8.240 nan 0.000 0.532 92 A N 3.252 126.155 122.820 0.138 0.000 2.522 92 A HA 0.567 4.886 4.320 -0.001 0.000 0.291 92 A C -1.153 176.462 177.584 0.051 0.000 1.039 92 A CA -0.832 51.214 52.037 0.014 0.000 0.643 92 A CB 0.792 19.675 19.000 -0.194 0.000 1.310 92 A HN 0.542 nan 8.150 nan 0.000 0.436 93 V N 1.330 121.215 119.914 -0.048 0.000 2.406 93 V HA 0.417 4.536 4.120 -0.001 0.000 0.272 93 V C -1.153 174.833 176.094 -0.180 0.000 1.043 93 V CA -0.018 62.233 62.300 -0.081 0.000 0.915 93 V CB 0.417 32.134 31.823 -0.177 0.000 0.988 93 V HN 0.625 nan 8.190 nan 0.000 0.466 94 Y N 4.747 124.971 120.300 -0.127 0.000 2.353 94 Y HA 0.544 5.093 4.550 -0.001 0.000 0.340 94 Y C -0.215 175.717 175.900 0.053 0.000 0.972 94 Y CA -0.789 57.333 58.100 0.037 0.000 1.157 94 Y CB 0.758 39.251 38.460 0.055 0.000 1.157 94 Y HN 0.525 nan 8.280 nan 0.000 0.495 95 Y N 1.947 122.469 120.300 0.370 0.000 2.360 95 Y HA 0.466 5.015 4.550 -0.001 0.000 0.337 95 Y C 0.435 176.368 175.900 0.055 0.000 1.039 95 Y CA -1.296 56.976 58.100 0.287 0.000 1.109 95 Y CB 1.085 39.796 38.460 0.419 0.000 1.201 95 Y HN 0.699 nan 8.280 nan 0.000 0.458 96 c N 1.086 119.577 118.600 -0.182 0.000 2.405 96 c HA 0.960 5.530 4.570 -0.001 0.000 0.365 96 c C 0.089 173.791 174.090 -0.646 0.000 1.233 96 c CA -0.721 55.083 56.329 -0.875 0.000 2.230 96 c CB -0.241 41.442 42.510 -1.377 0.000 2.443 96 c HN 0.972 nan 8.230 nan 0.000 0.556 97 A N 3.706 125.973 122.820 -0.921 0.000 2.437 97 A HA 0.797 5.117 4.320 -0.001 0.000 0.293 97 A C -0.609 176.401 177.584 -0.958 0.000 1.038 97 A CA -0.480 50.832 52.037 -1.209 0.000 0.708 97 A CB 1.049 18.845 19.000 -2.008 0.000 1.251 97 A HN 0.990 nan 8.150 nan 0.000 0.409 98 R N 1.660 121.809 120.500 -0.584 0.000 2.637 98 R HA 0.396 4.735 4.340 -0.001 0.000 0.291 98 R C -0.170 176.085 176.300 -0.075 0.000 0.963 98 R CA -0.471 55.456 56.100 -0.288 0.000 0.901 98 R CB 1.368 31.564 30.300 -0.174 0.000 1.160 98 R HN 0.983 nan 8.270 nan 0.000 0.457 99 E N 1.878 122.106 120.200 0.047 0.000 2.415 99 E HA 0.165 4.515 4.350 -0.001 0.000 0.262 99 E C 0.057 176.667 176.600 0.017 0.000 1.038 99 E CA -0.425 56.040 56.400 0.108 0.000 0.921 99 E CB 0.677 30.454 29.700 0.127 0.000 0.950 99 E HN 0.653 nan 8.360 nan 0.000 0.438 100 G N 1.424 110.199 108.800 -0.042 0.000 2.563 100 G HA2 0.450 4.409 3.960 -0.001 0.000 0.283 100 G HA3 0.450 4.409 3.960 -0.001 0.000 0.283 100 G C -0.521 174.366 174.900 -0.022 0.000 1.309 100 G CA -0.117 44.944 45.100 -0.065 0.000 1.022 100 G HN 0.714 nan 8.290 nan 0.000 0.501 101 T N -2.791 111.772 114.554 0.016 0.000 2.900 101 T HA 0.580 4.929 4.350 -0.001 0.000 0.295 101 T C 0.207 174.936 174.700 0.050 0.000 1.044 101 T CA -0.273 61.852 62.100 0.041 0.000 0.995 101 T CB 1.295 70.195 68.868 0.053 0.000 1.072 101 T HN 0.879 nan 8.240 nan 0.000 0.473 102 T N -0.010 114.573 114.554 0.048 0.000 2.926 102 T HA 0.523 4.873 4.350 -0.001 0.000 0.307 102 T C 1.030 175.753 174.700 0.038 0.000 1.059 102 T CA 0.205 62.325 62.100 0.034 0.000 1.122 102 T CB -0.255 68.630 68.868 0.028 0.000 0.972 102 T HN 2.163 nan 8.240 nan 0.000 0.545 103 G N 1.107 109.923 108.800 0.026 0.000 2.819 103 G HA2 0.344 4.304 3.960 -0.001 0.000 0.682 103 G HA3 0.344 4.304 3.960 -0.001 0.000 0.682 103 G C 0.012 174.927 174.900 0.025 0.000 1.481 103 G CA -0.418 44.695 45.100 0.021 0.000 0.904 103 G HN 1.669 nan 8.290 nan 0.000 0.563 104 A N 0.044 122.868 122.820 0.007 0.000 2.346 104 A HA 1.015 5.334 4.320 -0.001 0.000 0.252 104 A C 1.569 179.131 177.584 -0.036 0.000 1.089 104 A CA 1.503 53.535 52.037 -0.008 0.000 0.797 104 A CB 0.349 19.333 19.000 -0.028 0.000 1.047 104 A HN 3.035 nan 8.150 nan 0.000 0.494 105 G N -1.244 107.493 108.800 -0.105 0.000 2.777 105 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.686 105 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.686 105 G C 0.069 174.964 174.900 -0.009 0.000 1.177 105 G CA -0.106 44.886 45.100 -0.181 0.000 0.775 105 G HN 0.936 nan 8.290 nan 0.000 0.613 106 W N 1.265 122.573 121.300 0.013 0.000 2.699 106 W HA 0.168 4.827 4.660 -0.001 0.000 0.249 106 W C 1.976 178.526 176.519 0.052 0.000 1.280 106 W CA 0.377 57.720 57.345 -0.003 0.000 1.345 106 W CB -0.389 29.066 29.460 -0.008 0.000 1.128 106 W HN 0.414 nan 8.180 nan 0.000 0.642 107 L N -0.130 121.250 121.223 0.261 0.000 2.791 107 L HA 0.288 4.628 4.340 -0.001 0.000 0.239 107 L C 1.584 178.562 176.870 0.181 0.000 1.203 107 L CA -0.364 54.620 54.840 0.241 0.000 1.002 107 L CB -0.739 41.423 42.059 0.172 0.000 1.295 107 L HN -0.245 nan 8.230 nan 0.000 0.504 108 G N 0.029 108.924 108.800 0.158 0.000 2.486 108 G HA2 0.024 3.984 3.960 -0.001 0.000 0.272 108 G HA3 0.024 3.984 3.960 -0.001 0.000 0.272 108 G C -0.230 174.753 174.900 0.138 0.000 1.426 108 G CA -0.456 44.714 45.100 0.116 0.000 1.058 108 G HN 0.112 nan 8.290 nan 0.000 0.531 109 K N 0.556 121.015 120.400 0.098 0.000 2.249 109 K HA 0.284 4.603 4.320 -0.001 0.000 0.280 109 K C -2.333 174.332 176.600 0.110 0.000 1.033 109 K CA -1.365 54.978 56.287 0.094 0.000 0.946 109 K CB 0.889 33.422 32.500 0.055 0.000 1.005 109 K HN 0.034 nan 8.250 nan 0.000 0.469 110 P HA -0.046 nan 4.420 nan 0.000 0.268 110 P C 0.058 177.396 177.300 0.064 0.000 1.204 110 P CA 0.195 63.377 63.100 0.136 0.000 0.768 110 P CB 0.347 32.137 31.700 0.150 0.000 0.842 111 I N -0.526 120.067 120.570 0.040 0.000 4.227 111 I HA 0.322 4.491 4.170 -0.001 0.000 0.334 111 I C 1.263 177.364 176.117 -0.028 0.000 1.341 111 I CA 0.503 61.803 61.300 -0.000 0.000 1.123 111 I CB -0.105 37.887 38.000 -0.014 0.000 1.097 111 I HN 0.552 nan 8.210 nan 0.000 0.399 112 G N 2.328 111.125 108.800 -0.006 0.000 2.990 112 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.225 112 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.225 112 G C 0.712 175.540 174.900 -0.119 0.000 1.304 112 G CA 0.233 45.312 45.100 -0.035 0.000 0.816 112 G HN 0.988 nan 8.290 nan 0.000 0.528 113 A N 0.636 123.339 122.820 -0.195 0.000 2.466 113 A HA 0.534 4.853 4.320 -0.001 0.000 0.238 113 A C -0.032 177.459 177.584 -0.156 0.000 1.074 113 A CA 0.378 52.210 52.037 -0.342 0.000 0.774 113 A CB -0.066 18.806 19.000 -0.212 0.000 1.015 113 A HN 0.827 nan 8.150 nan 0.000 0.498 114 F N 1.265 121.178 119.950 -0.062 0.000 2.368 114 F HA 0.461 4.988 4.527 -0.000 0.000 0.362 114 F C 1.167 176.932 175.800 -0.059 0.000 1.137 114 F CA -0.613 57.281 58.000 -0.176 0.000 1.161 114 F CB 0.150 38.908 39.000 -0.403 0.000 1.265 114 F HN 0.614 nan 8.300 nan 0.000 0.530 115 A N 2.359 125.142 122.820 -0.062 0.000 2.132 115 A HA 0.068 4.388 4.320 -0.001 0.000 0.213 115 A C 0.444 177.851 177.584 -0.295 0.000 1.154 115 A CA 0.486 52.385 52.037 -0.229 0.000 0.753 115 A CB -0.295 18.396 19.000 -0.515 0.000 0.826 115 A HN 0.596 nan 8.150 nan 0.000 0.469 116 H N -1.965 117.131 119.070 0.044 0.000 2.658 116 H HA 0.408 4.963 4.556 -0.001 0.000 0.337 116 H C -1.756 173.495 175.328 -0.128 0.000 1.009 116 H CA -0.822 55.241 56.048 0.025 0.000 1.231 116 H CB 0.591 30.305 29.762 -0.080 0.000 1.508 116 H HN 0.411 nan 8.280 nan 0.000 0.517 117 W N 1.029 122.363 121.300 0.057 0.000 2.819 117 W HA 0.512 5.172 4.660 -0.001 0.000 0.337 117 W C 0.678 177.217 176.519 0.034 0.000 1.077 117 W CA -0.789 56.562 57.345 0.010 0.000 1.226 117 W CB 1.567 31.017 29.460 -0.016 0.000 1.419 117 W HN 0.710 nan 8.180 nan 0.000 0.502 118 G N 1.436 110.386 108.800 0.250 0.000 2.599 118 G HA2 0.193 4.153 3.960 -0.001 0.000 0.264 118 G HA3 0.193 4.153 3.960 -0.001 0.000 0.264 118 G C 0.760 175.852 174.900 0.320 0.000 1.200 118 G CA -0.377 44.841 45.100 0.197 0.000 0.896 118 G HN 0.553 nan 8.290 nan 0.000 0.536 119 Q N -0.033 119.894 119.800 0.211 0.000 2.364 119 Q HA 0.186 4.525 4.340 -0.001 0.000 0.207 119 Q C 0.870 176.997 176.000 0.213 0.000 0.970 119 Q CA 1.146 57.075 55.803 0.209 0.000 0.888 119 Q CB -0.435 28.374 28.738 0.118 0.000 0.951 119 Q HN 1.840 nan 8.270 nan 0.000 0.469 120 G N -0.216 108.652 108.800 0.112 0.000 2.663 120 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.686 120 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.686 120 G C -0.962 173.855 174.900 -0.137 0.000 1.246 120 G CA -0.299 44.611 45.100 -0.317 0.000 0.795 120 G HN 0.217 nan 8.290 nan 0.000 0.627 121 T N 1.331 115.812 114.554 -0.121 0.000 2.949 121 T HA 0.487 4.836 4.350 -0.001 0.000 0.300 121 T C -0.272 174.448 174.700 0.033 0.000 0.988 121 T CA -0.456 61.642 62.100 -0.003 0.000 0.993 121 T CB 1.511 70.414 68.868 0.059 0.000 0.984 121 T HN 1.166 nan 8.240 nan 0.000 0.442 122 L N 5.373 126.606 121.223 0.016 0.000 2.319 122 L HA 0.622 4.961 4.340 -0.001 0.000 0.280 122 L C -0.789 176.112 176.870 0.051 0.000 1.099 122 L CA 0.005 54.875 54.840 0.050 0.000 0.828 122 L CB 0.546 42.620 42.059 0.025 0.000 1.150 122 L HN 0.435 nan 8.230 nan 0.000 0.442 123 V N 4.533 124.506 119.914 0.099 0.000 2.378 123 V HA 0.457 4.576 4.120 -0.001 0.000 0.288 123 V C 0.015 176.146 176.094 0.061 0.000 1.016 123 V CA -0.518 61.800 62.300 0.029 0.000 0.840 123 V CB 1.580 33.356 31.823 -0.077 0.000 0.994 123 V HN 0.858 nan 8.190 nan 0.000 0.431 124 T N 4.535 119.105 114.554 0.026 0.000 2.767 124 T HA 0.510 4.859 4.350 -0.001 0.000 0.284 124 T C -0.212 174.497 174.700 0.016 0.000 0.973 124 T CA -0.385 61.733 62.100 0.029 0.000 0.996 124 T CB 1.531 70.411 68.868 0.020 0.000 0.927 124 T HN 0.320 nan 8.240 nan 0.000 0.456 125 V N 3.373 123.302 119.914 0.024 0.000 2.328 125 V HA 0.607 4.727 4.120 -0.001 0.000 0.278 125 V C 0.139 176.240 176.094 0.013 0.000 1.021 125 V CA -0.451 61.857 62.300 0.014 0.000 0.838 125 V CB 1.191 33.026 31.823 0.020 0.000 0.999 125 V HN 0.914 nan 8.190 nan 0.000 0.447 126 S N 3.741 119.444 115.700 0.005 0.000 2.538 126 S HA 0.796 5.266 4.470 -0.001 0.000 0.288 126 S C 0.239 174.840 174.600 0.001 0.000 1.108 126 S CA 0.173 58.377 58.200 0.005 0.000 0.971 126 S CB 1.543 64.746 63.200 0.005 0.000 1.041 126 S HN 1.050 nan 8.310 nan 0.000 0.483 127 S N 0.000 115.701 115.700 0.002 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 127 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 127 S CB 0.000 63.200 63.200 0.001 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517