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 2mad_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.036 0.000 1.182 7 V CA 0.000 62.319 62.300 0.032 0.000 1.235 7 V CB 0.000 31.837 31.823 0.024 0.000 1.184 8 D N 6.300 126.720 120.400 0.033 0.000 4.353 8 D HA -0.073 4.567 4.640 0.000 0.000 0.242 8 D C -1.622 174.707 176.300 0.048 0.000 1.063 8 D CA 0.982 55.003 54.000 0.035 0.000 1.224 8 D CB 0.442 41.261 40.800 0.033 0.000 0.831 8 D HN 0.597 nan 8.370 nan 0.000 0.405 9 P HA -0.019 nan 4.420 nan 0.000 0.233 9 P C 0.902 178.236 177.300 0.056 0.000 1.167 9 P CA 0.670 63.802 63.100 0.053 0.000 0.770 9 P CB 0.262 31.985 31.700 0.039 0.000 0.837 10 R N -0.631 119.898 120.500 0.048 0.000 2.427 10 R HA 0.418 4.758 4.340 0.000 0.000 0.262 10 R C 0.545 176.878 176.300 0.055 0.000 0.943 10 R CA -0.287 55.841 56.100 0.046 0.000 1.081 10 R CB 0.400 30.720 30.300 0.033 0.000 1.166 10 R HN 0.082 nan 8.270 nan 0.000 0.534 11 A N 1.237 124.097 122.820 0.067 0.000 2.302 11 A HA 0.308 4.628 4.320 0.000 0.000 0.285 11 A C -0.269 177.377 177.584 0.104 0.000 1.105 11 A CA -0.552 51.527 52.037 0.070 0.000 0.816 11 A CB 0.601 19.636 19.000 0.058 0.000 1.067 11 A HN 0.057 nan 8.150 nan 0.000 0.489 12 K N 1.740 122.198 120.400 0.097 0.000 2.524 12 K HA -0.019 4.301 4.320 0.000 0.000 0.279 12 K C 0.212 176.929 176.600 0.195 0.000 0.993 12 K CA 0.039 56.412 56.287 0.143 0.000 1.030 12 K CB 0.264 32.832 32.500 0.113 0.000 0.891 12 K HN 0.712 nan 8.250 nan 0.000 0.488 13 W N 5.442 126.769 121.300 0.045 0.000 2.231 13 W HA -0.006 4.654 4.660 0.000 0.000 0.341 13 W C -0.797 175.766 176.519 0.073 0.000 1.298 13 W CA -0.164 57.219 57.345 0.064 0.000 1.266 13 W CB 0.617 30.121 29.460 0.073 0.000 1.172 13 W HN 0.566 nan 8.180 nan 0.000 0.568 14 Q N 6.116 125.510 119.800 -0.676 0.000 2.878 14 Q HA 0.320 4.660 4.340 0.000 0.000 0.232 14 Q C -2.876 172.625 176.000 -0.830 0.000 0.893 14 Q CA -2.312 53.151 55.803 -0.567 0.000 0.742 14 Q CB 0.425 29.003 28.738 -0.267 0.000 1.354 14 Q HN 0.230 nan 8.270 nan 0.000 0.466 15 P HA 0.217 nan 4.420 nan 0.000 0.274 15 P C -0.730 176.452 177.300 -0.197 0.000 1.231 15 P CA -0.019 62.759 63.100 -0.536 0.000 0.790 15 P CB 0.910 32.578 31.700 -0.054 0.000 0.951 16 Q N 0.069 119.827 119.800 -0.070 0.000 2.496 16 Q HA 0.630 4.970 4.340 0.000 0.000 0.286 16 Q C -1.021 175.084 176.000 0.175 0.000 1.103 16 Q CA -0.541 55.284 55.803 0.036 0.000 0.813 16 Q CB 0.875 29.640 28.738 0.046 0.000 1.444 16 Q HN 0.216 nan 8.270 nan 0.000 0.443 17 D N -0.691 119.827 120.400 0.198 0.000 2.952 17 D HA 0.216 4.856 4.640 0.000 0.000 0.373 17 D C -0.858 175.628 176.300 0.311 0.000 1.360 17 D CA -0.106 54.110 54.000 0.360 0.000 0.788 17 D CB -0.272 40.618 40.800 0.150 0.000 1.192 17 D HN 0.692 nan 8.370 nan 0.000 0.462 18 N N -0.849 118.012 118.700 0.268 0.000 2.118 18 N HA 0.177 4.917 4.740 0.000 0.000 0.226 18 N C -0.796 174.763 175.510 0.081 0.000 1.305 18 N CA -0.420 52.717 53.050 0.145 0.000 0.890 18 N CB 0.812 39.348 38.487 0.083 0.000 1.118 18 N HN -0.040 nan 8.380 nan 0.000 0.511 19 D N 0.742 121.187 120.400 0.074 0.000 2.452 19 D HA 0.111 4.751 4.640 0.000 0.000 0.226 19 D C 0.566 176.756 176.300 -0.183 0.000 1.366 19 D CA -0.579 53.398 54.000 -0.038 0.000 0.986 19 D CB 0.961 41.775 40.800 0.024 0.000 1.420 19 D HN 0.197 nan 8.370 nan 0.000 0.583 20 I N 0.220 120.525 120.570 -0.441 0.000 3.001 20 I HA -0.013 4.157 4.170 0.000 0.000 0.268 20 I C 0.918 176.943 176.117 -0.152 0.000 1.267 20 I CA 0.659 61.527 61.300 -0.720 0.000 1.472 20 I CB 0.042 37.622 38.000 -0.701 0.000 1.089 20 I HN 0.194 nan 8.210 nan 0.000 0.468 21 Q N 1.644 121.404 119.800 -0.067 0.000 2.246 21 Q HA 0.431 4.771 4.340 0.000 0.000 0.202 21 Q C 0.413 176.448 176.000 0.058 0.000 0.883 21 Q CA -0.134 55.674 55.803 0.008 0.000 0.952 21 Q CB 0.660 29.390 28.738 -0.015 0.000 1.078 21 Q HN 0.663 nan 8.270 nan 0.000 0.493 22 A N -0.428 122.460 122.820 0.113 0.000 2.325 22 A HA 0.254 4.574 4.320 0.000 0.000 0.333 22 A C 0.633 178.392 177.584 0.292 0.000 1.155 22 A CA -0.699 51.430 52.037 0.152 0.000 0.814 22 A CB 0.906 19.980 19.000 0.124 0.000 1.206 22 A HN 0.409 nan 8.150 nan 0.000 0.482 23 c N 0.700 119.448 118.600 0.246 0.000 2.466 23 c HA -0.022 4.548 4.570 0.000 0.000 0.283 23 c C 1.282 175.660 174.090 0.479 0.000 1.472 23 c CA 1.059 57.581 56.329 0.322 0.000 1.765 23 c CB -1.514 41.121 42.510 0.209 0.000 1.724 23 c HN 0.893 nan 8.230 nan 0.000 0.560 24 D N -1.769 118.832 120.400 0.334 0.000 2.402 24 D HA 0.005 4.645 4.640 0.000 0.000 0.216 24 D C 0.221 176.596 176.300 0.126 0.000 1.128 24 D CA -0.478 53.585 54.000 0.106 0.000 0.833 24 D CB -0.679 40.033 40.800 -0.147 0.000 0.971 24 D HN 0.456 nan 8.370 nan 0.000 0.503 25 Y N 2.740 123.138 120.300 0.164 0.000 2.526 25 Y HA 0.051 4.601 4.550 0.000 0.000 0.330 25 Y C 1.807 177.747 175.900 0.067 0.000 1.156 25 Y CA -1.062 57.053 58.100 0.025 0.000 1.419 25 Y CB 0.537 38.893 38.460 -0.174 0.000 1.250 25 Y HN 0.168 nan 8.280 nan 0.000 0.540 26 W N 6.235 127.154 121.300 -0.634 0.000 2.292 26 W HA -0.274 4.386 4.660 0.000 0.000 0.304 26 W C 0.701 177.120 176.519 -0.166 0.000 1.228 26 W CA 1.929 59.082 57.345 -0.320 0.000 1.241 26 W CB -0.479 28.765 29.460 -0.359 0.000 1.142 26 W HN 0.628 nan 8.180 nan 0.000 0.520 27 R N -0.419 119.228 120.500 -1.421 0.000 2.193 27 R HA -0.076 4.265 4.340 0.000 0.000 0.213 27 R C 1.567 177.828 176.300 -0.065 0.000 1.055 27 R CA 0.977 56.533 56.100 -0.906 0.000 0.995 27 R CB -0.509 29.175 30.300 -1.027 0.000 0.893 27 R HN 0.248 nan 8.270 nan 0.000 0.459 28 H N -0.205 118.944 119.070 0.132 0.000 2.533 28 H HA 0.003 4.559 4.556 0.000 0.000 0.271 28 H C 2.074 177.435 175.328 0.054 0.000 1.000 28 H CA -0.248 55.938 56.048 0.229 0.000 1.149 28 H CB -0.701 29.227 29.762 0.277 0.000 1.375 28 H HN 0.346 nan 8.280 nan 0.000 0.582 29 c N -0.908 117.746 118.600 0.091 0.000 2.397 29 c HA -0.055 4.515 4.570 0.000 0.000 0.286 29 c C 1.948 175.777 174.090 -0.435 0.000 1.308 29 c CA 1.055 57.083 56.329 -0.502 0.000 1.805 29 c CB -0.779 41.584 42.510 -0.246 0.000 1.952 29 c HN 0.386 nan 8.230 nan 0.000 0.518 30 S N -0.816 114.786 115.700 -0.162 0.000 2.941 30 S HA 0.435 4.905 4.470 0.000 0.000 0.251 30 S C 0.006 174.142 174.600 -0.774 0.000 1.029 30 S CA -0.533 57.478 58.200 -0.316 0.000 1.062 30 S CB -0.399 62.773 63.200 -0.046 0.000 0.977 30 S HN 0.619 nan 8.310 nan 0.000 0.552 31 I N 2.080 122.255 120.570 -0.659 0.000 2.575 31 I HA 0.267 4.437 4.170 0.000 0.000 0.285 31 I C -0.663 175.251 176.117 -0.338 0.000 1.085 31 I CA 0.184 61.124 61.300 -0.599 0.000 1.403 31 I CB 0.744 38.584 38.000 -0.268 0.000 1.409 31 I HN 0.145 nan 8.210 nan 0.000 0.557 32 D N 4.933 125.166 120.400 -0.277 0.000 2.686 32 D HA 0.633 5.273 4.640 0.000 0.000 0.249 32 D C -0.197 175.986 176.300 -0.194 0.000 1.260 32 D CA 0.579 54.453 54.000 -0.209 0.000 0.910 32 D CB 1.409 42.082 40.800 -0.211 0.000 1.323 32 D HN 0.831 nan 8.370 nan 0.000 0.561 33 G N 3.629 112.351 108.800 -0.131 0.000 2.254 33 G HA2 -0.053 3.907 3.960 0.000 0.000 0.193 33 G HA3 -0.053 3.907 3.960 0.000 0.000 0.193 33 G C -1.157 173.781 174.900 0.064 0.000 1.233 33 G CA -0.705 44.386 45.100 -0.015 0.000 1.290 33 G HN 0.571 nan 8.290 nan 0.000 0.517 34 N N -0.018 118.759 118.700 0.128 0.000 2.242 34 N HA 0.551 5.291 4.740 0.000 0.000 0.292 34 N C -0.824 174.644 175.510 -0.070 0.000 1.125 34 N CA -0.602 52.441 53.050 -0.012 0.000 0.783 34 N CB 2.454 40.897 38.487 -0.073 0.000 1.558 34 N HN 0.469 nan 8.380 nan 0.000 0.472 35 I N 1.155 121.655 120.570 -0.117 0.000 2.496 35 I HA 0.048 4.218 4.170 0.000 0.000 0.285 35 I C 1.494 177.554 176.117 -0.095 0.000 1.080 35 I CA -0.419 60.800 61.300 -0.134 0.000 1.404 35 I CB 0.587 38.489 38.000 -0.163 0.000 1.403 35 I HN 0.594 nan 8.210 nan 0.000 0.539 36 c N 3.273 121.834 118.600 -0.065 0.000 2.432 36 c HA -0.128 4.442 4.570 0.000 0.000 0.280 36 c C 2.265 176.330 174.090 -0.040 0.000 1.353 36 c CA 0.548 56.843 56.329 -0.057 0.000 1.766 36 c CB -1.058 41.435 42.510 -0.028 0.000 1.924 36 c HN 0.902 nan 8.230 nan 0.000 0.509 37 D N -0.072 120.308 120.400 -0.032 0.000 2.265 37 D HA -0.116 4.524 4.640 0.000 0.000 0.208 37 D C 1.554 177.834 176.300 -0.033 0.000 0.977 37 D CA 0.984 54.966 54.000 -0.031 0.000 0.871 37 D CB -0.134 40.645 40.800 -0.034 0.000 0.925 37 D HN 0.500 nan 8.370 nan 0.000 0.485 38 c N -0.234 118.342 118.600 -0.041 0.000 2.673 38 c HA 0.270 4.840 4.570 0.000 0.000 0.274 38 c C 1.340 175.414 174.090 -0.026 0.000 1.276 38 c CA 0.360 56.668 56.329 -0.035 0.000 1.701 38 c CB -1.287 41.199 42.510 -0.040 0.000 1.836 38 c HN 0.372 nan 8.230 nan 0.000 0.596 39 S N -1.167 114.522 115.700 -0.018 0.000 3.025 39 S HA 0.495 4.965 4.470 0.000 0.000 0.251 39 S C 0.813 175.427 174.600 0.024 0.000 0.954 39 S CA 0.564 58.777 58.200 0.022 0.000 1.092 39 S CB -0.001 63.236 63.200 0.062 0.000 1.079 39 S HN 0.880 nan 8.310 nan 0.000 0.543 40 G N -0.155 108.642 108.800 -0.004 0.000 2.179 40 G HA2 -0.049 3.911 3.960 0.000 0.000 0.220 40 G HA3 -0.049 3.911 3.960 0.000 0.000 0.220 40 G C 0.560 175.441 174.900 -0.032 0.000 0.990 40 G CA -0.078 45.011 45.100 -0.019 0.000 0.646 40 G HN 1.114 nan 8.290 nan 0.000 0.517 41 G N -0.263 108.519 108.800 -0.029 0.000 2.849 41 G HA2 0.887 4.847 3.960 0.000 0.000 0.174 41 G HA3 0.887 4.847 3.960 0.000 0.000 0.174 41 G C 0.382 175.267 174.900 -0.026 0.000 1.370 41 G CA 0.914 45.994 45.100 -0.032 0.000 1.040 41 G HN 1.743 nan 8.290 nan 0.000 0.582 42 S N -2.218 113.469 115.700 -0.022 0.000 2.819 42 S HA 0.379 4.849 4.470 0.000 0.000 0.299 42 S C 0.780 175.373 174.600 -0.011 0.000 1.192 42 S CA -0.121 58.066 58.200 -0.021 0.000 0.847 42 S CB 1.084 64.272 63.200 -0.021 0.000 1.224 42 S HN 0.772 nan 8.310 nan 0.000 0.537 43 L N 1.095 122.309 121.223 -0.015 0.000 2.201 43 L HA 0.138 4.478 4.340 0.000 0.000 0.212 43 L C 1.924 178.805 176.870 0.019 0.000 1.105 43 L CA 2.538 57.381 54.840 0.006 0.000 0.775 43 L CB -0.479 41.562 42.059 -0.028 0.000 0.913 43 L HN 1.074 nan 8.230 nan 0.000 0.440 44 T N -4.907 109.647 114.554 0.000 0.000 3.058 44 T HA 0.306 4.656 4.350 0.000 0.000 0.278 44 T C 0.427 175.124 174.700 -0.005 0.000 0.974 44 T CA -0.562 61.535 62.100 -0.003 0.000 0.893 44 T CB -0.187 68.672 68.868 -0.015 0.000 1.138 44 T HN 0.096 nan 8.240 nan 0.000 0.529 45 N N 0.220 118.915 118.700 -0.008 0.000 2.328 45 N HA 0.554 5.294 4.740 0.000 0.000 0.299 45 N C -0.867 174.631 175.510 -0.020 0.000 1.179 45 N CA -0.436 52.605 53.050 -0.015 0.000 0.793 45 N CB 1.785 40.261 38.487 -0.019 0.000 1.366 45 N HN 0.202 nan 8.380 nan 0.000 0.493 46 c N 1.338 119.920 118.600 -0.030 0.000 2.443 46 c HA 0.491 5.061 4.570 0.000 0.000 0.369 46 c C -1.778 172.268 174.090 -0.073 0.000 1.241 46 c CA -0.772 55.528 56.329 -0.049 0.000 2.413 46 c CB 0.747 43.221 42.510 -0.060 0.000 2.451 46 c HN 0.558 nan 8.230 nan 0.000 0.595 47 P HA 0.240 nan 4.420 nan 0.000 0.274 47 P C -2.551 174.639 177.300 -0.183 0.000 1.246 47 P CA -0.993 62.026 63.100 -0.135 0.000 0.795 47 P CB -0.355 31.233 31.700 -0.188 0.000 1.006 48 P HA 0.038 nan 4.420 nan 0.000 0.265 48 P C 0.994 178.185 177.300 -0.182 0.000 1.193 48 P CA 1.036 64.063 63.100 -0.121 0.000 0.765 48 P CB 0.055 31.716 31.700 -0.064 0.000 0.823 49 G N 1.589 110.325 108.800 -0.106 0.000 2.268 49 G HA2 -0.233 3.727 3.960 0.000 0.000 0.240 49 G HA3 -0.233 3.727 3.960 0.000 0.000 0.240 49 G C 0.417 175.275 174.900 -0.069 0.000 1.010 49 G CA 0.445 45.528 45.100 -0.029 0.000 0.618 49 G HN 0.863 nan 8.290 nan 0.000 0.516 50 T N -0.895 113.477 114.554 -0.305 0.000 2.847 50 T HA 0.694 5.044 4.350 0.000 0.000 0.279 50 T C -0.252 174.392 174.700 -0.094 0.000 0.984 50 T CA -0.246 61.699 62.100 -0.259 0.000 0.988 50 T CB 2.005 70.634 68.868 -0.399 0.000 1.040 50 T HN 0.154 nan 8.240 nan 0.000 0.528 51 K N 1.290 121.662 120.400 -0.047 0.000 2.274 51 K HA 0.439 4.759 4.320 0.000 0.000 0.262 51 K C -0.580 176.018 176.600 -0.003 0.000 0.961 51 K CA -0.895 55.386 56.287 -0.010 0.000 0.833 51 K CB 1.585 34.094 32.500 0.016 0.000 1.102 51 K HN 0.661 nan 8.250 nan 0.000 0.436 52 L N 2.615 123.841 121.223 0.004 0.000 2.360 52 L HA 0.250 4.590 4.340 0.000 0.000 0.276 52 L C 0.250 177.147 176.870 0.044 0.000 1.121 52 L CA -0.269 54.583 54.840 0.019 0.000 0.845 52 L CB 0.885 42.952 42.059 0.012 0.000 1.143 52 L HN 0.721 nan 8.230 nan 0.000 0.452 53 A N 2.802 125.663 122.820 0.068 0.000 2.313 53 A HA 0.391 4.711 4.320 0.000 0.000 0.261 53 A C 1.021 178.660 177.584 0.091 0.000 1.090 53 A CA 0.145 52.242 52.037 0.101 0.000 0.807 53 A CB 0.619 19.708 19.000 0.148 0.000 1.055 53 A HN 0.852 nan 8.150 nan 0.000 0.492 54 T N -1.269 113.351 114.554 0.111 0.000 3.040 54 T HA 0.441 4.791 4.350 0.000 0.000 0.252 54 T C 0.945 175.687 174.700 0.071 0.000 1.064 54 T CA 0.603 62.747 62.100 0.074 0.000 1.110 54 T CB -0.380 68.531 68.868 0.072 0.000 0.921 54 T HN 1.122 nan 8.240 nan 0.000 0.480 55 A N 1.824 124.738 122.820 0.155 0.000 2.296 55 A HA 0.736 5.056 4.320 0.000 0.000 0.264 55 A C 0.583 178.176 177.584 0.015 0.000 1.097 55 A CA -0.012 52.105 52.037 0.134 0.000 0.811 55 A CB 0.322 19.598 19.000 0.459 0.000 1.072 55 A HN 0.994 nan 8.150 nan 0.000 0.495 59 A N 1.242 124.192 122.820 0.217 0.000 2.589 59 A HA 0.971 5.291 4.320 0.000 0.000 0.296 59 A C -0.444 177.263 177.584 0.205 0.000 1.062 59 A CA -0.025 52.189 52.037 0.295 0.000 0.686 59 A CB 1.703 20.906 19.000 0.338 0.000 1.282 59 A HN 2.532 nan 8.150 nan 0.000 0.404 60 S N 0.483 116.303 115.700 0.201 0.000 2.438 60 S HA 0.613 5.083 4.470 0.000 0.000 0.316 60 S C -0.402 174.332 174.600 0.224 0.000 1.084 60 S CA -0.482 57.833 58.200 0.190 0.000 1.107 60 S CB 0.111 63.403 63.200 0.153 0.000 0.981 60 S HN 0.999 nan 8.310 nan 0.000 0.466 61 c N 4.482 123.267 118.600 0.309 0.000 2.417 61 c HA 0.498 5.068 4.570 0.000 0.000 0.324 61 c C -0.441 173.990 174.090 0.568 0.000 1.240 61 c CA -0.920 55.663 56.329 0.423 0.000 1.632 61 c CB 0.041 42.802 42.510 0.419 0.000 2.241 61 c HN 0.925 nan 8.230 nan 0.000 0.499 62 Y N 3.432 123.962 120.300 0.383 0.000 2.436 62 Y HA 0.209 4.759 4.550 0.000 0.000 0.336 62 Y C 0.521 176.476 175.900 0.092 0.000 1.049 62 Y CA 0.277 58.515 58.100 0.230 0.000 1.294 62 Y CB 0.094 38.661 38.460 0.177 0.000 1.179 62 Y HN 0.722 nan 8.280 nan 0.000 0.520 63 N N 9.048 127.149 118.700 -0.998 0.000 2.469 63 N HA 0.204 4.944 4.740 0.000 0.000 0.239 63 N C -2.071 172.589 175.510 -1.417 0.000 1.053 63 N CA -2.446 49.664 53.050 -1.566 0.000 0.937 63 N CB 1.158 38.764 38.487 -1.469 0.000 1.163 63 N HN 0.385 nan 8.380 nan 0.000 0.509 64 P HA -0.053 nan 4.420 nan 0.000 0.225 64 P C 0.948 178.005 177.300 -0.406 0.000 1.148 64 P CA 1.000 63.734 63.100 -0.610 0.000 0.779 64 P CB 0.449 32.005 31.700 -0.240 0.000 0.780 65 T N 0.494 114.755 114.554 -0.488 0.000 2.809 65 T HA -0.075 4.275 4.350 0.000 0.000 0.260 65 T C 1.170 175.723 174.700 -0.244 0.000 1.039 65 T CA 1.838 63.757 62.100 -0.302 0.000 1.141 65 T CB -0.518 68.175 68.868 -0.291 0.000 0.869 65 T HN 0.313 nan 8.240 nan 0.000 0.437 66 D N -0.442 119.773 120.400 -0.308 0.000 2.369 66 D HA 0.238 4.878 4.640 0.000 0.000 0.211 66 D C 1.406 177.614 176.300 -0.153 0.000 1.077 66 D CA 0.740 54.631 54.000 -0.181 0.000 0.842 66 D CB -0.504 40.229 40.800 -0.110 0.000 0.947 66 D HN 0.401 nan 8.370 nan 0.000 0.509 67 G N 0.024 108.675 108.800 -0.248 0.000 2.148 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 67 G C 0.055 175.002 174.900 0.078 0.000 0.981 67 G CA 0.496 45.596 45.100 0.001 0.000 0.670 67 G HN 0.506 nan 8.290 nan 0.000 0.528 68 Q N -0.437 119.261 119.800 -0.171 0.000 2.333 68 Q HA 0.739 5.079 4.340 0.000 0.000 0.266 68 Q C -0.610 175.314 176.000 -0.128 0.000 1.053 68 Q CA -0.641 55.081 55.803 -0.136 0.000 0.890 68 Q CB 1.846 30.379 28.738 -0.341 0.000 1.337 68 Q HN 0.199 nan 8.270 nan 0.000 0.474 69 S N 0.136 115.729 115.700 -0.178 0.000 2.500 69 S HA 0.664 5.134 4.470 0.000 0.000 0.301 69 S C -1.477 172.968 174.600 -0.259 0.000 1.092 69 S CA -0.569 57.637 58.200 0.011 0.000 1.030 69 S CB 0.542 63.821 63.200 0.132 0.000 1.031 69 S HN 0.361 nan 8.310 nan 0.000 0.483 70 Y N 0.644 121.049 120.300 0.175 0.000 2.576 70 Y HA 0.477 5.027 4.550 0.000 0.000 0.346 70 Y C -0.281 175.699 175.900 0.133 0.000 1.018 70 Y CA -1.185 57.007 58.100 0.153 0.000 1.050 70 Y CB 0.886 39.467 38.460 0.202 0.000 1.280 70 Y HN 0.391 nan 8.280 nan 0.000 0.474 71 L N 4.647 126.017 121.223 0.245 0.000 2.278 71 L HA 0.357 4.697 4.340 0.000 0.000 0.287 71 L C -1.052 175.846 176.870 0.046 0.000 1.072 71 L CA -0.336 54.578 54.840 0.124 0.000 0.819 71 L CB 0.068 42.176 42.059 0.081 0.000 1.176 71 L HN 0.528 nan 8.230 nan 0.000 0.435 72 I N 4.759 125.294 120.570 -0.060 0.000 2.331 72 I HA 0.289 4.459 4.170 0.000 0.000 0.292 72 I C 0.572 176.424 176.117 -0.443 0.000 0.998 72 I CA -0.524 60.588 61.300 -0.314 0.000 1.267 72 I CB 1.218 38.905 38.000 -0.521 0.000 1.386 72 I HN 0.544 nan 8.210 nan 0.000 0.476 73 A N 7.201 129.793 122.820 -0.381 0.000 2.322 73 A HA 0.496 4.816 4.320 0.000 0.000 0.327 73 A C -0.952 176.461 177.584 -0.285 0.000 1.394 73 A CA -0.449 51.413 52.037 -0.291 0.000 0.921 73 A CB -0.258 18.640 19.000 -0.170 0.000 1.153 73 A HN 0.516 nan 8.150 nan 0.000 0.523 74 Y N 2.969 123.247 120.300 -0.036 0.000 2.616 74 Y HA 0.184 4.735 4.550 0.000 0.000 0.350 74 Y C 1.090 177.012 175.900 0.037 0.000 1.119 74 Y CA 0.181 58.293 58.100 0.020 0.000 1.467 74 Y CB 0.126 38.622 38.460 0.059 0.000 1.287 74 Y HN 0.519 nan 8.280 nan 0.000 0.504 75 R N 1.964 122.554 120.500 0.150 0.000 2.404 75 R HA 0.267 4.607 4.340 0.000 0.000 0.291 75 R C -0.856 175.557 176.300 0.189 0.000 1.025 75 R CA -0.781 55.405 56.100 0.143 0.000 0.991 75 R CB 1.056 31.398 30.300 0.070 0.000 1.053 75 R HN 0.483 nan 8.270 nan 0.000 0.479 76 D N 0.790 121.319 120.400 0.215 0.000 2.217 76 D HA 0.242 4.882 4.640 0.000 0.000 0.248 76 D C -0.465 175.892 176.300 0.094 0.000 1.008 76 D CA -0.321 53.800 54.000 0.201 0.000 0.914 76 D CB 1.440 42.422 40.800 0.304 0.000 1.182 76 D HN 0.393 nan 8.370 nan 0.000 0.451 77 c N 1.815 120.427 118.600 0.020 0.000 2.273 77 c HA 0.642 5.212 4.570 0.000 0.000 0.328 77 c C 0.327 174.396 174.090 -0.036 0.000 1.275 77 c CA -0.716 55.602 56.329 -0.019 0.000 1.704 77 c CB -0.732 41.753 42.510 -0.041 0.000 2.326 77 c HN 0.559 nan 8.230 nan 0.000 0.517 78 c N 0.788 119.380 118.600 -0.014 0.000 3.161 78 c HA 0.950 5.521 4.570 0.000 0.000 0.330 78 c C 1.066 175.181 174.090 0.042 0.000 1.396 78 c CA 0.360 56.698 56.329 0.015 0.000 1.536 78 c CB 0.808 43.338 42.510 0.033 0.000 1.978 78 c HN 1.235 nan 8.230 nan 0.000 0.454 79 G N -0.430 108.418 108.800 0.079 0.000 2.130 79 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 79 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 79 G C -0.756 174.265 174.900 0.202 0.000 0.999 79 G CA 0.311 45.475 45.100 0.107 0.000 0.686 79 G HN 0.672 nan 8.290 nan 0.000 0.515 80 Y N -0.184 120.069 120.300 -0.079 0.000 2.644 80 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 80 Y C 0.267 176.175 175.900 0.013 0.000 1.119 80 Y CA -1.142 56.899 58.100 -0.098 0.000 1.060 80 Y CB 1.189 39.443 38.460 -0.343 0.000 1.294 80 Y HN 0.183 nan 8.280 nan 0.000 0.472 81 N N 0.353 119.152 118.700 0.165 0.000 2.467 81 N HA 0.232 4.972 4.740 0.000 0.000 0.262 81 N C -0.728 174.940 175.510 0.262 0.000 1.234 81 N CA -0.263 52.878 53.050 0.152 0.000 0.952 81 N CB 1.088 39.612 38.487 0.061 0.000 1.158 81 N HN 0.527 nan 8.380 nan 0.000 0.463 82 V N 2.506 122.505 119.914 0.142 0.000 2.752 82 V HA -0.148 3.972 4.120 0.000 0.000 0.306 82 V C 1.738 177.821 176.094 -0.018 0.000 1.099 82 V CA 0.953 63.279 62.300 0.044 0.000 1.240 82 V CB 0.795 32.691 31.823 0.121 0.000 0.887 82 V HN 0.923 nan 8.190 nan 0.000 0.499 83 S N 4.372 119.891 115.700 -0.303 0.000 2.368 83 S HA 0.003 4.473 4.470 0.000 0.000 0.225 83 S C 1.685 176.251 174.600 -0.057 0.000 1.030 83 S CA 1.156 59.232 58.200 -0.206 0.000 0.999 83 S CB -0.632 62.325 63.200 -0.405 0.000 0.844 83 S HN 2.552 nan 8.310 nan 0.000 0.459 84 G N 1.184 109.947 108.800 -0.061 0.000 2.159 84 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 84 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 84 G C 0.078 174.963 174.900 -0.024 0.000 0.977 84 G CA 0.193 45.280 45.100 -0.021 0.000 0.652 84 G HN 0.662 nan 8.290 nan 0.000 0.531 85 R N -1.136 119.337 120.500 -0.045 0.000 2.589 85 R HA 0.557 4.897 4.340 0.000 0.000 0.293 85 R C 0.742 177.015 176.300 -0.045 0.000 0.963 85 R CA -0.178 55.901 56.100 -0.036 0.000 0.905 85 R CB 1.263 31.542 30.300 -0.035 0.000 1.144 85 R HN 0.655 nan 8.270 nan 0.000 0.459 86 c N 2.126 120.709 118.600 -0.028 0.000 3.690 86 c HA -0.069 4.501 4.570 0.000 0.000 0.295 86 c C -2.087 171.983 174.090 -0.035 0.000 1.283 86 c CA -0.821 55.491 56.329 -0.028 0.000 2.212 86 c CB -2.229 40.257 42.510 -0.040 0.000 1.407 86 c HN 0.624 nan 8.230 nan 0.000 0.595 87 P HA 0.583 nan 4.420 nan 0.000 0.285 87 P C -0.229 177.063 177.300 -0.014 0.000 1.259 87 P CA 0.027 63.117 63.100 -0.016 0.000 0.794 87 P CB 0.942 32.637 31.700 -0.007 0.000 0.940 88 c N 2.879 121.462 118.600 -0.029 0.000 3.173 88 c HA 0.637 5.207 4.570 0.000 0.000 0.310 88 c C -0.619 173.441 174.090 -0.049 0.000 1.306 88 c CA -0.624 55.692 56.329 -0.021 0.000 1.426 88 c CB 1.892 44.386 42.510 -0.026 0.000 1.800 88 c HN 0.554 nan 8.230 nan 0.000 0.470 89 L N 3.320 124.520 121.223 -0.038 0.000 2.555 89 L HA 0.447 4.787 4.340 0.000 0.000 0.264 89 L C -1.642 175.189 176.870 -0.065 0.000 0.972 89 L CA 0.149 54.945 54.840 -0.073 0.000 0.876 89 L CB 0.922 42.942 42.059 -0.065 0.000 1.216 89 L HN 0.797 nan 8.230 nan 0.000 0.415 90 N N 1.690 120.312 118.700 -0.129 0.000 2.314 90 N HA 0.544 5.284 4.740 0.000 0.000 0.304 90 N C -0.064 175.310 175.510 -0.227 0.000 1.073 90 N CA -0.286 52.643 53.050 -0.201 0.000 0.822 90 N CB 2.302 40.589 38.487 -0.334 0.000 1.280 90 N HN 0.524 nan 8.380 nan 0.000 0.489 91 T N -2.414 112.010 114.554 -0.217 0.000 3.633 91 T HA 0.189 4.539 4.350 0.000 0.000 0.278 91 T C -0.322 174.283 174.700 -0.159 0.000 0.991 91 T CA -0.600 61.406 62.100 -0.157 0.000 1.036 91 T CB -0.075 68.736 68.868 -0.095 0.000 1.148 91 T HN 0.152 nan 8.240 nan 0.000 0.501 92 E N 1.964 122.013 120.200 -0.252 0.000 2.059 92 E HA 0.351 4.701 4.350 0.000 0.000 0.262 92 E C 1.332 177.876 176.600 -0.094 0.000 1.230 92 E CA 0.645 56.917 56.400 -0.214 0.000 0.951 92 E CB 0.139 29.612 29.700 -0.378 0.000 1.038 92 E HN 0.889 nan 8.360 nan 0.000 0.425 93 G N 3.197 111.952 108.800 -0.075 0.000 2.137 93 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 93 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 93 G C 0.212 175.072 174.900 -0.066 0.000 1.002 93 G CA 0.132 45.186 45.100 -0.076 0.000 0.702 93 G HN 0.473 nan 8.290 nan 0.000 0.515 94 E N 0.274 120.452 120.200 -0.038 0.000 2.316 94 E HA 0.481 4.831 4.350 0.000 0.000 0.275 94 E C 0.659 177.244 176.600 -0.025 0.000 1.029 94 E CA -0.225 56.177 56.400 0.004 0.000 0.871 94 E CB 0.409 30.101 29.700 -0.013 0.000 1.022 94 E HN 0.470 nan 8.360 nan 0.000 0.418 95 L N 4.836 126.060 121.223 0.002 0.000 2.331 95 L HA 0.492 4.832 4.340 0.000 0.000 0.268 95 L C -1.965 174.837 176.870 -0.114 0.000 1.015 95 L CA -2.356 52.441 54.840 -0.073 0.000 0.807 95 L CB 0.939 42.945 42.059 -0.088 0.000 1.293 95 L HN 0.415 nan 8.230 nan 0.000 0.451 96 P HA -0.063 nan 4.420 nan 0.000 0.271 96 P C 0.791 177.914 177.300 -0.295 0.000 1.238 96 P CA -0.212 62.700 63.100 -0.313 0.000 0.794 96 P CB 0.642 32.087 31.700 -0.425 0.000 0.959 97 V N 1.283 121.120 119.914 -0.128 0.000 2.568 97 V HA -0.247 3.873 4.120 0.000 0.000 0.253 97 V C 1.690 177.802 176.094 0.030 0.000 1.072 97 V CA 1.863 64.155 62.300 -0.014 0.000 1.084 97 V CB -1.571 30.274 31.823 0.036 0.000 0.676 97 V HN 0.580 nan 8.190 nan 0.000 0.469 98 Y N 0.004 120.348 120.300 0.073 0.000 2.578 98 Y HA 0.310 4.860 4.550 0.000 0.000 0.297 98 Y C 1.271 177.227 175.900 0.094 0.000 1.176 98 Y CA -0.178 57.965 58.100 0.072 0.000 1.315 98 Y CB -0.226 38.264 38.460 0.049 0.000 1.031 98 Y HN 0.083 nan 8.280 nan 0.000 0.524 99 R N 1.391 121.855 120.500 -0.061 0.000 2.674 99 R HA 0.226 4.566 4.340 0.000 0.000 0.270 99 R C -2.357 174.023 176.300 0.133 0.000 1.492 99 R CA -1.649 54.494 56.100 0.071 0.000 1.624 99 R CB 0.428 30.736 30.300 0.014 0.000 1.307 99 R HN 0.186 nan 8.270 nan 0.000 0.683 100 P HA -0.189 nan 4.420 nan 0.000 0.217 100 P C 1.143 178.558 177.300 0.192 0.000 1.148 100 P CA 0.955 64.213 63.100 0.264 0.000 0.828 100 P CB 0.411 32.333 31.700 0.371 0.000 0.783 101 E N -1.117 119.036 120.200 -0.078 0.000 2.171 101 E HA -0.175 4.175 4.350 0.000 0.000 0.197 101 E C 0.358 176.604 176.600 -0.589 0.000 0.997 101 E CA 0.997 57.110 56.400 -0.479 0.000 0.810 101 E CB -0.209 29.020 29.700 -0.785 0.000 0.738 101 E HN 0.294 nan 8.360 nan 0.000 0.467 102 F N -0.940 119.038 119.950 0.048 0.000 2.764 102 F HA 0.364 4.891 4.527 0.000 0.000 0.310 102 F C 0.028 175.874 175.800 0.076 0.000 1.124 102 F CA -0.406 57.624 58.000 0.050 0.000 1.252 102 F CB 0.959 39.966 39.000 0.011 0.000 1.010 102 F HN -0.130 nan 8.300 nan 0.000 0.518 103 A N 1.090 124.081 122.820 0.286 0.000 2.260 103 A HA 0.479 4.799 4.320 0.000 0.000 0.314 103 A C 0.732 178.502 177.584 0.310 0.000 1.257 103 A CA -0.468 51.709 52.037 0.232 0.000 0.871 103 A CB 0.274 19.385 19.000 0.186 0.000 1.166 103 A HN 0.294 nan 8.150 nan 0.000 0.522 104 N N 1.047 119.832 118.700 0.143 0.000 2.230 104 N HA -0.013 4.727 4.740 0.000 0.000 0.202 104 N C -0.349 175.118 175.510 -0.071 0.000 1.119 104 N CA 0.225 53.319 53.050 0.074 0.000 0.851 104 N CB 0.459 38.936 38.487 -0.017 0.000 0.990 104 N HN 0.512 nan 8.380 nan 0.000 0.497 105 D N 0.335 120.674 120.400 -0.102 0.000 2.354 105 D HA 0.156 4.796 4.640 0.000 0.000 0.209 105 D C 0.491 176.628 176.300 -0.270 0.000 1.015 105 D CA 0.030 53.928 54.000 -0.169 0.000 0.867 105 D CB 0.910 41.636 40.800 -0.124 0.000 0.933 105 D HN 0.369 nan 8.370 nan 0.000 0.520 106 I N 1.231 121.575 120.570 -0.377 0.000 2.634 106 I HA -0.015 4.155 4.170 0.000 0.000 0.284 106 I C 0.258 175.854 176.117 -0.867 0.000 1.124 106 I CA -0.549 60.346 61.300 -0.676 0.000 1.417 106 I CB 0.860 38.261 38.000 -0.997 0.000 1.396 106 I HN -0.301 nan 8.210 nan 0.000 0.571 107 I N 5.765 125.931 120.570 -0.673 0.000 2.308 107 I HA 0.016 4.186 4.170 0.000 0.000 0.293 107 I C -0.245 175.556 176.117 -0.527 0.000 1.078 107 I CA 0.014 61.022 61.300 -0.487 0.000 1.292 107 I CB -0.114 37.706 38.000 -0.300 0.000 1.423 107 I HN 0.440 nan 8.210 nan 0.000 0.493 108 W N 5.190 126.452 121.300 -0.064 0.000 2.564 108 W HA 0.162 4.822 4.660 0.000 0.000 0.447 108 W C 1.016 177.529 176.519 -0.010 0.000 0.701 108 W CA -0.474 56.879 57.345 0.014 0.000 2.223 108 W CB 0.206 29.725 29.460 0.099 0.000 0.990 108 W HN 0.559 nan 8.180 nan 0.000 0.698 109 c N -0.367 118.225 118.600 -0.014 0.000 2.799 109 c HA 0.124 4.694 4.570 0.000 0.000 0.267 109 c C 1.017 175.110 174.090 0.005 0.000 1.257 109 c CA -0.613 55.704 56.329 -0.020 0.000 1.702 109 c CB -1.461 40.998 42.510 -0.085 0.000 1.934 109 c HN 0.155 nan 8.230 nan 0.000 0.594 110 F N 1.434 121.493 119.950 0.181 0.000 2.604 110 F HA 0.346 4.873 4.527 0.000 0.000 0.393 110 F C 1.591 177.456 175.800 0.107 0.000 1.043 110 F CA 1.846 59.930 58.000 0.141 0.000 1.227 110 F CB -0.357 38.751 39.000 0.181 0.000 1.016 110 F HN 0.429 nan 8.300 nan 0.000 0.556 111 G N 1.127 110.084 108.800 0.262 0.000 2.234 111 G HA2 -0.116 3.844 3.960 0.000 0.000 0.235 111 G HA3 -0.116 3.844 3.960 0.000 0.000 0.235 111 G C 0.355 175.318 174.900 0.105 0.000 0.997 111 G CA -0.280 44.915 45.100 0.159 0.000 0.623 111 G HN 1.095 nan 8.290 nan 0.000 0.514 112 A N 0.444 123.321 122.820 0.096 0.000 2.483 112 A HA 0.569 4.889 4.320 0.000 0.000 0.238 112 A C 0.566 178.182 177.584 0.053 0.000 1.070 112 A CA 0.819 52.894 52.037 0.062 0.000 0.770 112 A CB 0.198 19.228 19.000 0.050 0.000 1.008 112 A HN 0.585 nan 8.150 nan 0.000 0.497 113 E N -0.119 120.105 120.200 0.039 0.000 2.428 113 E HA 0.107 4.457 4.350 0.000 0.000 0.257 113 E C -0.047 176.572 176.600 0.032 0.000 1.197 113 E CA 0.407 56.827 56.400 0.033 0.000 0.974 113 E CB 0.199 29.914 29.700 0.024 0.000 0.976 113 E HN 0.695 nan 8.360 nan 0.000 0.463 114 D N 1.107 121.525 120.400 0.029 0.000 3.067 114 D HA -0.225 4.415 4.640 0.000 0.000 0.216 114 D C -0.607 175.710 176.300 0.028 0.000 1.162 114 D CA 1.528 55.543 54.000 0.025 0.000 0.960 114 D CB -0.674 40.140 40.800 0.022 0.000 1.129 114 D HN 0.606 nan 8.370 nan 0.000 0.408 115 D N -2.897 117.524 120.400 0.036 0.000 3.068 115 D HA -0.175 4.465 4.640 0.000 0.000 0.218 115 D C 0.325 176.641 176.300 0.028 0.000 1.145 115 D CA 1.142 55.166 54.000 0.039 0.000 0.896 115 D CB -1.614 39.207 40.800 0.036 0.000 1.105 115 D HN 0.633 nan 8.370 nan 0.000 0.423 116 A N 0.184 123.020 122.820 0.027 0.000 2.522 116 A HA 0.324 4.644 4.320 0.000 0.000 0.256 116 A C 1.299 178.887 177.584 0.006 0.000 1.086 116 A CA 0.526 52.577 52.037 0.023 0.000 0.763 116 A CB 0.266 19.286 19.000 0.033 0.000 1.024 116 A HN 0.162 nan 8.150 nan 0.000 0.502 117 M N 1.906 121.500 119.600 -0.010 0.000 2.289 117 M HA 0.079 4.559 4.480 0.000 0.000 0.335 117 M C 0.590 176.874 176.300 -0.026 0.000 0.961 117 M CA 0.335 55.603 55.300 -0.055 0.000 1.018 117 M CB -0.410 32.142 32.600 -0.080 0.000 1.678 117 M HN 0.776 nan 8.290 nan 0.000 0.589 118 T N -0.897 113.668 114.554 0.018 0.000 2.856 118 T HA 0.349 4.699 4.350 0.000 0.000 0.292 118 T C -0.593 174.168 174.700 0.102 0.000 0.980 118 T CA -0.401 61.733 62.100 0.056 0.000 1.091 118 T CB 1.379 70.279 68.868 0.054 0.000 0.936 118 T HN 0.175 nan 8.240 nan 0.000 0.503 119 Y N 2.353 122.662 120.300 0.014 0.000 2.365 119 Y HA 0.319 4.869 4.550 0.000 0.000 0.340 119 Y C 0.886 176.846 175.900 0.100 0.000 1.016 119 Y CA -0.451 57.666 58.100 0.028 0.000 1.196 119 Y CB 0.748 39.193 38.460 -0.025 0.000 1.167 119 Y HN 0.976 nan 8.280 nan 0.000 0.509 120 H N 4.206 122.789 119.070 -0.812 0.000 2.338 120 H HA 0.286 4.842 4.556 0.000 0.000 0.291 120 H C -0.179 174.626 175.328 -0.871 0.000 0.989 120 H CA 0.983 56.677 56.048 -0.590 0.000 1.281 120 H CB 0.448 30.036 29.762 -0.289 0.000 1.484 120 H HN 0.714 nan 8.280 nan 0.000 0.576 121 c N -1.266 116.786 118.600 -0.913 0.000 3.295 121 c HA 0.739 5.309 4.570 0.000 0.000 0.341 121 c C -0.913 173.069 174.090 -0.180 0.000 1.418 121 c CA -0.617 55.375 56.329 -0.561 0.000 1.240 121 c CB 1.397 43.677 42.510 -0.384 0.000 1.562 121 c HN 0.411 nan 8.230 nan 0.000 0.457 122 T N 1.980 116.563 114.554 0.048 0.000 2.841 122 T HA 0.649 4.999 4.350 0.000 0.000 0.283 122 T C -0.021 174.752 174.700 0.122 0.000 1.000 122 T CA -0.249 61.950 62.100 0.166 0.000 0.977 122 T CB 1.032 70.048 68.868 0.246 0.000 0.979 122 T HN 0.882 nan 8.240 nan 0.000 0.446 123 I N -0.388 120.263 120.570 0.136 0.000 2.797 123 I HA 0.703 4.873 4.170 0.000 0.000 0.310 123 I C 0.090 176.297 176.117 0.150 0.000 0.990 123 I CA -0.640 60.725 61.300 0.109 0.000 1.228 123 I CB 1.441 39.473 38.000 0.053 0.000 1.406 123 I HN 0.398 nan 8.210 nan 0.000 0.534 124 S N 3.375 119.139 115.700 0.108 0.000 2.272 124 S HA 0.365 4.835 4.470 0.000 0.000 0.207 124 S C -2.433 172.107 174.600 -0.100 0.000 1.336 124 S CA -0.924 57.289 58.200 0.022 0.000 1.259 124 S CB -0.153 63.162 63.200 0.191 0.000 1.130 124 S HN 0.562 nan 8.310 nan 0.000 0.444 125 P HA 0.373 nan 4.420 nan 0.000 0.277 125 P C -0.402 176.816 177.300 -0.136 0.000 1.240 125 P CA -0.493 62.548 63.100 -0.098 0.000 0.798 125 P CB 0.874 32.537 31.700 -0.063 0.000 0.979 126 I N 2.040 122.552 120.570 -0.097 0.000 2.396 126 I HA 0.081 4.251 4.170 0.000 0.000 0.292 126 I C 1.463 177.569 176.117 -0.018 0.000 0.999 126 I CA -0.124 61.141 61.300 -0.058 0.000 1.310 126 I CB 1.542 39.516 38.000 -0.043 0.000 1.404 126 I HN 0.086 nan 8.210 nan 0.000 0.496 127 V N 4.970 124.885 119.914 0.002 0.000 3.605 127 V HA 0.486 4.606 4.120 0.000 0.000 0.284 127 V C 0.523 176.646 176.094 0.048 0.000 1.386 127 V CA 0.813 63.115 62.300 0.004 0.000 1.053 127 V CB 0.288 32.089 31.823 -0.038 0.000 0.857 127 V HN 0.999 nan 8.190 nan 0.000 0.436 128 G N -0.226 108.642 108.800 0.114 0.000 2.350 128 G HA2 0.160 4.120 3.960 0.000 0.000 0.304 128 G HA3 0.160 4.120 3.960 0.000 0.000 0.304 128 G C -1.227 173.786 174.900 0.187 0.000 1.421 128 G CA -0.842 44.340 45.100 0.136 0.000 0.934 128 G HN 0.041 nan 8.290 nan 0.000 0.632 129 K N -0.427 120.026 120.400 0.089 0.000 2.126 129 K HA 0.760 5.080 4.320 0.000 0.000 0.257 129 K C 0.473 177.048 176.600 -0.042 0.000 1.007 129 K CA 0.412 56.629 56.287 -0.116 0.000 0.928 129 K CB 1.233 33.627 32.500 -0.176 0.000 1.013 129 K HN 1.068 nan 8.250 nan 0.000 0.473 130 A N 0.000 122.794 122.820 -0.044 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 130 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486