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 3c75_1_M DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 0.000 176.109 176.094 0.025 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.834 31.823 0.018 0.000 1.184 8 D N 3.327 123.743 120.400 0.028 0.000 2.428 8 D HA 0.347 4.993 4.640 0.009 0.000 0.221 8 D C -0.942 175.381 176.300 0.040 0.000 1.123 8 D CA -1.923 52.094 54.000 0.030 0.000 0.869 8 D CB 1.810 42.627 40.800 0.027 0.000 1.032 8 D HN 0.233 nan 8.370 nan 0.000 0.506 9 P HA -0.146 nan 4.420 nan 0.000 0.221 9 P C 0.750 178.079 177.300 0.047 0.000 1.145 9 P CA 0.709 63.836 63.100 0.045 0.000 0.795 9 P CB 0.373 32.093 31.700 0.034 0.000 0.775 10 R N -0.743 119.780 120.500 0.040 0.000 2.334 10 R HA 0.349 4.694 4.340 0.009 0.000 0.216 10 R C 0.986 177.313 176.300 0.044 0.000 0.905 10 R CA -0.199 55.923 56.100 0.038 0.000 1.064 10 R CB 0.247 30.563 30.300 0.027 0.000 1.046 10 R HN 0.142 nan 8.270 nan 0.000 0.508 11 A N 1.366 124.217 122.820 0.052 0.000 2.286 11 A HA 0.235 4.561 4.320 0.009 0.000 0.286 11 A C -0.200 177.434 177.584 0.083 0.000 1.097 11 A CA -0.455 51.615 52.037 0.055 0.000 0.821 11 A CB 0.499 19.526 19.000 0.045 0.000 1.076 11 A HN 0.105 nan 8.150 nan 0.000 0.490 12 K N 0.323 120.772 120.400 0.082 0.000 2.414 12 K HA -0.010 4.316 4.320 0.009 0.000 0.272 12 K C -0.605 176.102 176.600 0.180 0.000 0.993 12 K CA -0.080 56.280 56.287 0.122 0.000 0.964 12 K CB 0.293 32.847 32.500 0.090 0.000 0.925 12 K HN 0.662 nan 8.250 nan 0.000 0.487 13 W N 3.174 124.495 121.300 0.036 0.000 2.264 13 W HA -0.048 4.617 4.660 0.008 0.000 0.331 13 W C -0.339 176.216 176.519 0.060 0.000 1.364 13 W CA 0.342 57.721 57.345 0.056 0.000 1.253 13 W CB 0.530 30.033 29.460 0.072 0.000 1.215 13 W HN 0.378 nan 8.180 nan 0.000 0.561 14 Q N 8.127 127.716 119.800 -0.352 0.000 2.674 14 Q HA 0.223 4.569 4.340 0.009 0.000 0.249 14 Q C -2.211 173.400 176.000 -0.648 0.000 1.011 14 Q CA -1.736 53.862 55.803 -0.342 0.000 0.734 14 Q CB 1.197 29.834 28.738 -0.167 0.000 1.201 14 Q HN 0.329 nan 8.270 nan 0.000 0.498 15 P HA 0.024 nan 4.420 nan 0.000 0.271 15 P C -0.687 176.441 177.300 -0.287 0.000 1.216 15 P CA -0.024 62.562 63.100 -0.857 0.000 0.776 15 P CB 0.951 32.194 31.700 -0.761 0.000 0.881 16 Q N 0.541 120.261 119.800 -0.133 0.000 2.496 16 Q HA 0.628 4.974 4.340 0.009 0.000 0.286 16 Q C -1.086 175.040 176.000 0.209 0.000 1.103 16 Q CA -0.639 55.182 55.803 0.030 0.000 0.813 16 Q CB 1.062 29.829 28.738 0.049 0.000 1.444 16 Q HN 0.204 nan 8.270 nan 0.000 0.443 17 D N -0.708 119.844 120.400 0.254 0.000 2.952 17 D HA 0.203 4.849 4.640 0.009 0.000 0.373 17 D C -0.734 175.763 176.300 0.328 0.000 1.360 17 D CA -0.128 54.141 54.000 0.449 0.000 0.788 17 D CB -0.157 40.843 40.800 0.333 0.000 1.192 17 D HN 0.759 nan 8.370 nan 0.000 0.462 18 N N -0.951 117.910 118.700 0.268 0.000 2.113 18 N HA 0.046 4.791 4.740 0.009 0.000 0.223 18 N C -0.634 174.932 175.510 0.092 0.000 1.310 18 N CA -0.307 52.830 53.050 0.145 0.000 0.896 18 N CB 1.037 39.581 38.487 0.094 0.000 1.097 18 N HN -0.030 nan 8.380 nan 0.000 0.507 19 D N 1.706 122.169 120.400 0.104 0.000 2.319 19 D HA 0.124 4.770 4.640 0.009 0.000 0.237 19 D C 1.034 177.267 176.300 -0.111 0.000 1.353 19 D CA -0.574 53.430 54.000 0.006 0.000 0.992 19 D CB 1.212 42.039 40.800 0.046 0.000 1.368 19 D HN 0.264 nan 8.370 nan 0.000 0.564 20 I N 0.111 120.449 120.570 -0.386 0.000 2.850 20 I HA -0.104 4.071 4.170 0.009 0.000 0.266 20 I C 0.878 176.928 176.117 -0.112 0.000 1.257 20 I CA 0.836 61.727 61.300 -0.680 0.000 1.465 20 I CB -0.006 37.572 38.000 -0.703 0.000 1.091 20 I HN 0.182 nan 8.210 nan 0.000 0.467 21 Q N 1.679 121.452 119.800 -0.045 0.000 2.246 21 Q HA 0.430 4.776 4.340 0.009 0.000 0.202 21 Q C 0.304 176.334 176.000 0.050 0.000 0.883 21 Q CA -0.097 55.712 55.803 0.009 0.000 0.952 21 Q CB 0.624 29.352 28.738 -0.016 0.000 1.078 21 Q HN 0.648 nan 8.270 nan 0.000 0.493 22 A N -0.276 122.615 122.820 0.119 0.000 2.304 22 A HA 0.237 4.562 4.320 0.009 0.000 0.323 22 A C 0.812 178.538 177.584 0.236 0.000 1.195 22 A CA -0.662 51.457 52.037 0.137 0.000 0.826 22 A CB 0.744 19.821 19.000 0.128 0.000 1.184 22 A HN 0.410 nan 8.150 nan 0.000 0.496 23 c N 1.206 119.906 118.600 0.167 0.000 2.397 23 c HA -0.129 4.447 4.570 0.009 0.000 0.286 23 c C 1.817 176.138 174.090 0.386 0.000 1.308 23 c CA 1.488 57.941 56.329 0.207 0.000 1.805 23 c CB -1.009 41.581 42.510 0.133 0.000 1.952 23 c HN 0.897 nan 8.230 nan 0.000 0.518 24 D N -1.298 119.286 120.400 0.307 0.000 2.340 24 D HA -0.047 4.598 4.640 0.009 0.000 0.217 24 D C 0.511 176.935 176.300 0.207 0.000 1.081 24 D CA -0.368 53.763 54.000 0.219 0.000 0.842 24 D CB -0.591 40.185 40.800 -0.040 0.000 0.934 24 D HN 0.522 nan 8.370 nan 0.000 0.511 25 Y N 2.353 122.798 120.300 0.243 0.000 2.757 25 Y HA -0.072 4.483 4.550 0.009 0.000 0.344 25 Y C 1.690 177.703 175.900 0.189 0.000 1.263 25 Y CA -0.647 57.520 58.100 0.110 0.000 1.493 25 Y CB 0.493 38.933 38.460 -0.034 0.000 1.342 25 Y HN 0.142 nan 8.280 nan 0.000 0.627 26 W N 5.291 126.192 121.300 -0.666 0.000 2.519 26 W HA -0.039 4.628 4.660 0.012 0.000 0.266 26 W C 0.754 177.267 176.519 -0.010 0.000 1.253 26 W CA 0.979 58.228 57.345 -0.159 0.000 1.274 26 W CB -0.373 28.942 29.460 -0.242 0.000 1.114 26 W HN 0.585 nan 8.180 nan 0.000 0.596 27 R N 0.053 119.830 120.500 -1.205 0.000 2.299 27 R HA -0.035 4.311 4.340 0.009 0.000 0.197 27 R C 1.122 177.411 176.300 -0.018 0.000 0.971 27 R CA 0.549 56.198 56.100 -0.752 0.000 1.030 27 R CB -0.322 29.407 30.300 -0.952 0.000 0.932 27 R HN 0.258 nan 8.270 nan 0.000 0.477 28 H N -0.490 118.730 119.070 0.251 0.000 2.529 28 H HA 0.021 4.585 4.556 0.012 0.000 0.277 28 H C 1.957 177.348 175.328 0.105 0.000 1.004 28 H CA -0.302 55.913 56.048 0.278 0.000 1.167 28 H CB -0.357 29.581 29.762 0.293 0.000 1.445 28 H HN 0.295 nan 8.280 nan 0.000 0.554 29 c N -0.239 118.384 118.600 0.038 0.000 2.385 29 c HA 0.001 4.577 4.570 0.009 0.000 0.306 29 c C 1.531 175.361 174.090 -0.432 0.000 1.433 29 c CA 0.896 56.751 56.329 -0.790 0.000 1.796 29 c CB -0.964 40.838 42.510 -1.180 0.000 1.749 29 c HN 0.365 nan 8.230 nan 0.000 0.565 30 S N -0.790 114.799 115.700 -0.184 0.000 2.924 30 S HA 0.412 4.888 4.470 0.009 0.000 0.244 30 S C -0.370 173.766 174.600 -0.772 0.000 0.842 30 S CA -0.509 57.519 58.200 -0.288 0.000 1.086 30 S CB -0.374 62.846 63.200 0.034 0.000 1.295 30 S HN 0.610 nan 8.310 nan 0.000 0.500 31 I N 1.845 122.008 120.570 -0.677 0.000 2.440 31 I HA 0.478 4.654 4.170 0.009 0.000 0.294 31 I C -0.889 175.038 176.117 -0.317 0.000 0.995 31 I CA -0.198 60.707 61.300 -0.659 0.000 1.306 31 I CB 1.014 38.816 38.000 -0.329 0.000 1.407 31 I HN 0.171 nan 8.210 nan 0.000 0.501 32 D N 4.861 125.108 120.400 -0.256 0.000 2.696 32 D HA 0.667 5.313 4.640 0.009 0.000 0.251 32 D C -0.091 176.062 176.300 -0.245 0.000 1.188 32 D CA 0.595 54.470 54.000 -0.208 0.000 0.876 32 D CB 1.555 42.236 40.800 -0.197 0.000 1.334 32 D HN 0.848 nan 8.370 nan 0.000 0.540 33 G N 3.815 112.495 108.800 -0.200 0.000 2.246 33 G HA2 -0.083 3.882 3.960 0.009 0.000 0.196 33 G HA3 -0.083 3.882 3.960 0.009 0.000 0.196 33 G C -1.019 173.912 174.900 0.053 0.000 1.180 33 G CA -0.655 44.346 45.100 -0.165 0.000 1.291 33 G HN 0.588 nan 8.290 nan 0.000 0.508 34 N N -0.035 118.799 118.700 0.223 0.000 2.262 34 N HA 0.556 5.302 4.740 0.009 0.000 0.295 34 N C -0.923 174.583 175.510 -0.007 0.000 1.161 34 N CA -0.634 52.453 53.050 0.061 0.000 0.767 34 N CB 2.436 40.937 38.487 0.022 0.000 1.499 34 N HN 0.435 nan 8.380 nan 0.000 0.476 35 I N 1.434 121.955 120.570 -0.081 0.000 2.337 35 I HA 0.082 4.257 4.170 0.009 0.000 0.291 35 I C 1.429 177.503 176.117 -0.072 0.000 1.046 35 I CA -0.458 60.782 61.300 -0.101 0.000 1.324 35 I CB 0.483 38.389 38.000 -0.155 0.000 1.409 35 I HN 0.595 nan 8.210 nan 0.000 0.494 36 c N 3.620 122.191 118.600 -0.047 0.000 2.409 36 c HA -0.175 4.400 4.570 0.009 0.000 0.284 36 c C 2.256 176.329 174.090 -0.029 0.000 1.354 36 c CA 0.998 57.298 56.329 -0.048 0.000 1.787 36 c CB -1.149 41.349 42.510 -0.020 0.000 1.900 36 c HN 0.876 nan 8.230 nan 0.000 0.520 37 D N -0.339 120.047 120.400 -0.023 0.000 2.218 37 D HA -0.107 4.538 4.640 0.009 0.000 0.204 37 D C 1.595 177.881 176.300 -0.024 0.000 0.976 37 D CA 1.032 55.018 54.000 -0.024 0.000 0.853 37 D CB -0.111 40.669 40.800 -0.033 0.000 0.939 37 D HN 0.495 nan 8.370 nan 0.000 0.481 38 c N 0.013 118.595 118.600 -0.030 0.000 2.573 38 c HA 0.250 4.826 4.570 0.009 0.000 0.273 38 c C 1.309 175.392 174.090 -0.012 0.000 1.346 38 c CA 0.452 56.767 56.329 -0.024 0.000 1.702 38 c CB -1.503 40.988 42.510 -0.032 0.000 1.751 38 c HN 0.397 nan 8.230 nan 0.000 0.583 39 S N -1.432 114.267 115.700 -0.001 0.000 3.025 39 S HA 0.497 4.973 4.470 0.009 0.000 0.251 39 S C 0.752 175.396 174.600 0.073 0.000 0.954 39 S CA 0.564 58.793 58.200 0.047 0.000 1.092 39 S CB 0.009 63.244 63.200 0.059 0.000 1.079 39 S HN 0.831 nan 8.310 nan 0.000 0.543 40 G N 0.237 109.056 108.800 0.032 0.000 2.278 40 G HA2 -0.062 3.904 3.960 0.009 0.000 0.210 40 G HA3 -0.062 3.904 3.960 0.009 0.000 0.210 40 G C 0.675 175.575 174.900 -0.001 0.000 1.000 40 G CA -0.030 45.082 45.100 0.020 0.000 0.635 40 G HN 1.128 nan 8.290 nan 0.000 0.495 41 G N 0.056 108.855 108.800 -0.002 0.000 2.582 41 G HA2 0.767 4.732 3.960 0.009 0.000 0.232 41 G HA3 0.767 4.732 3.960 0.009 0.000 0.232 41 G C 0.461 175.352 174.900 -0.016 0.000 1.458 41 G CA 1.179 46.270 45.100 -0.015 0.000 1.062 41 G HN 1.801 nan 8.290 nan 0.000 0.566 42 S N -2.324 113.366 115.700 -0.018 0.000 2.794 42 S HA 0.375 4.851 4.470 0.009 0.000 0.299 42 S C 0.872 175.462 174.600 -0.017 0.000 1.179 42 S CA -0.069 58.117 58.200 -0.023 0.000 0.838 42 S CB 1.087 64.272 63.200 -0.026 0.000 1.206 42 S HN 0.792 nan 8.310 nan 0.000 0.523 43 L N 1.261 122.467 121.223 -0.029 0.000 2.079 43 L HA 0.056 4.401 4.340 0.009 0.000 0.210 43 L C 2.110 178.982 176.870 0.004 0.000 1.081 43 L CA 2.868 57.700 54.840 -0.015 0.000 0.752 43 L CB -0.817 41.198 42.059 -0.074 0.000 0.896 43 L HN 1.061 nan 8.230 nan 0.000 0.433 44 T N -4.219 110.326 114.554 -0.015 0.000 3.040 44 T HA 0.306 4.662 4.350 0.009 0.000 0.266 44 T C 0.448 175.140 174.700 -0.013 0.000 1.005 44 T CA -0.535 61.556 62.100 -0.015 0.000 0.906 44 T CB -0.232 68.618 68.868 -0.030 0.000 1.082 44 T HN 0.184 nan 8.240 nan 0.000 0.531 45 N N 0.087 118.778 118.700 -0.014 0.000 2.312 45 N HA 0.507 5.252 4.740 0.009 0.000 0.296 45 N C -1.005 174.492 175.510 -0.021 0.000 1.193 45 N CA -0.518 52.521 53.050 -0.019 0.000 0.773 45 N CB 1.638 40.111 38.487 -0.023 0.000 1.435 45 N HN 0.144 nan 8.380 nan 0.000 0.484 46 c N 1.215 119.795 118.600 -0.033 0.000 2.459 46 c HA 0.491 5.066 4.570 0.009 0.000 0.374 46 c C -1.857 172.194 174.090 -0.065 0.000 1.241 46 c CA -0.675 55.624 56.329 -0.050 0.000 2.352 46 c CB 0.717 43.183 42.510 -0.073 0.000 2.490 46 c HN 0.558 nan 8.230 nan 0.000 0.583 47 P HA 0.297 nan 4.420 nan 0.000 0.276 47 P C -2.564 174.639 177.300 -0.161 0.000 1.244 47 P CA -0.998 62.048 63.100 -0.089 0.000 0.801 47 P CB -0.177 31.493 31.700 -0.049 0.000 1.006 48 P HA 0.018 nan 4.420 nan 0.000 0.266 48 P C 1.058 178.245 177.300 -0.189 0.000 1.193 48 P CA 1.208 64.245 63.100 -0.105 0.000 0.770 48 P CB 0.021 31.697 31.700 -0.040 0.000 0.836 49 G N 0.709 109.419 108.800 -0.149 0.000 2.284 49 G HA2 -0.245 3.721 3.960 0.009 0.000 0.261 49 G HA3 -0.245 3.721 3.960 0.009 0.000 0.261 49 G C 0.413 175.078 174.900 -0.391 0.000 0.997 49 G CA 0.684 45.694 45.100 -0.150 0.000 0.621 49 G HN 0.871 nan 8.290 nan 0.000 0.534 50 T N -1.334 112.888 114.554 -0.554 0.000 2.912 50 T HA 0.722 5.077 4.350 0.009 0.000 0.280 50 T C -0.375 174.176 174.700 -0.249 0.000 0.989 50 T CA -0.605 61.168 62.100 -0.544 0.000 0.995 50 T CB 2.269 70.750 68.868 -0.646 0.000 1.077 50 T HN 0.203 nan 8.240 nan 0.000 0.531 51 K N 1.451 121.745 120.400 -0.177 0.000 2.244 51 K HA 0.469 4.794 4.320 0.009 0.000 0.260 51 K C -0.965 175.597 176.600 -0.064 0.000 0.951 51 K CA -1.036 55.196 56.287 -0.093 0.000 0.826 51 K CB 1.893 34.360 32.500 -0.055 0.000 1.108 51 K HN 0.591 nan 8.250 nan 0.000 0.433 52 L N 2.731 123.929 121.223 -0.042 0.000 2.325 52 L HA 0.261 4.607 4.340 0.009 0.000 0.284 52 L C -0.008 176.866 176.870 0.008 0.000 1.089 52 L CA 0.064 54.893 54.840 -0.018 0.000 0.836 52 L CB 0.162 42.210 42.059 -0.019 0.000 1.184 52 L HN 0.800 nan 8.230 nan 0.000 0.444 53 A N 3.256 126.092 122.820 0.027 0.000 2.386 53 A HA 0.438 4.763 4.320 0.009 0.000 0.246 53 A C 1.127 178.741 177.584 0.050 0.000 1.089 53 A CA 0.363 52.435 52.037 0.058 0.000 0.790 53 A CB 0.123 19.179 19.000 0.094 0.000 1.042 53 A HN 0.913 nan 8.150 nan 0.000 0.497 54 T N -2.364 112.229 114.554 0.064 0.000 2.971 54 T HA 0.551 4.907 4.350 0.009 0.000 0.252 54 T C 0.527 175.237 174.700 0.016 0.000 1.022 54 T CA 0.667 62.786 62.100 0.033 0.000 0.980 54 T CB -0.095 68.793 68.868 0.033 0.000 1.044 54 T HN 1.341 nan 8.240 nan 0.000 0.501 55 A N 1.179 124.032 122.820 0.054 0.000 2.346 55 A HA 0.960 5.285 4.320 0.009 0.000 0.313 55 A C -0.053 177.469 177.584 -0.103 0.000 1.140 55 A CA -0.231 51.798 52.037 -0.014 0.000 0.826 55 A CB 1.571 20.620 19.000 0.081 0.000 1.332 55 A HN 1.175 nan 8.150 nan 0.000 0.457 59 A N 0.362 123.285 122.820 0.171 0.000 2.580 59 A HA 0.797 5.123 4.320 0.009 0.000 0.301 59 A C -0.574 177.127 177.584 0.195 0.000 1.054 59 A CA 0.277 52.500 52.037 0.310 0.000 0.751 59 A CB 1.048 20.272 19.000 0.373 0.000 1.275 59 A HN 2.373 nan 8.150 nan 0.000 0.403 60 S N 0.807 116.623 115.700 0.193 0.000 2.481 60 S HA 0.511 4.986 4.470 0.009 0.000 0.276 60 S C -0.161 174.544 174.600 0.174 0.000 1.247 60 S CA -0.118 58.179 58.200 0.162 0.000 1.053 60 S CB -0.576 62.694 63.200 0.117 0.000 0.925 60 S HN 1.081 nan 8.310 nan 0.000 0.491 61 c N 5.780 124.536 118.600 0.260 0.000 2.441 61 c HA 0.421 4.997 4.570 0.009 0.000 0.318 61 c C -0.502 173.870 174.090 0.470 0.000 1.222 61 c CA -1.003 55.540 56.329 0.358 0.000 1.474 61 c CB 0.092 42.848 42.510 0.410 0.000 2.125 61 c HN 0.941 nan 8.230 nan 0.000 0.479 62 Y N 3.335 123.816 120.300 0.301 0.000 2.359 62 Y HA 0.296 4.851 4.550 0.009 0.000 0.330 62 Y C 0.391 176.279 175.900 -0.020 0.000 1.143 62 Y CA 0.548 58.732 58.100 0.140 0.000 1.318 62 Y CB 0.365 38.904 38.460 0.131 0.000 1.234 62 Y HN 0.730 nan 8.280 nan 0.000 0.522 63 N N 8.405 126.449 118.700 -1.093 0.000 2.501 63 N HA 0.285 5.031 4.740 0.009 0.000 0.245 63 N C -2.105 172.630 175.510 -1.292 0.000 0.974 63 N CA -2.643 49.474 53.050 -1.555 0.000 0.941 63 N CB 1.433 38.858 38.487 -1.770 0.000 1.122 63 N HN 0.388 nan 8.380 nan 0.000 0.507 64 P HA -0.120 nan 4.420 nan 0.000 0.219 64 P C 0.943 178.052 177.300 -0.318 0.000 1.146 64 P CA 1.256 64.133 63.100 -0.371 0.000 0.808 64 P CB 0.350 31.977 31.700 -0.121 0.000 0.779 65 T N 0.601 114.930 114.554 -0.376 0.000 2.777 65 T HA -0.126 4.230 4.350 0.009 0.000 0.266 65 T C 1.049 175.627 174.700 -0.203 0.000 1.040 65 T CA 2.060 64.028 62.100 -0.222 0.000 1.141 65 T CB -0.624 68.147 68.868 -0.161 0.000 0.868 65 T HN 0.376 nan 8.240 nan 0.000 0.444 66 D N -1.039 119.189 120.400 -0.287 0.000 2.469 66 D HA 0.321 4.966 4.640 0.009 0.000 0.215 66 D C 1.372 177.538 176.300 -0.224 0.000 1.154 66 D CA 0.486 54.370 54.000 -0.192 0.000 0.832 66 D CB -0.443 40.293 40.800 -0.106 0.000 1.008 66 D HN 0.317 nan 8.370 nan 0.000 0.506 67 G N -0.186 108.403 108.800 -0.352 0.000 2.228 67 G HA2 -0.367 3.598 3.960 0.009 0.000 0.270 67 G HA3 -0.367 3.598 3.960 0.009 0.000 0.270 67 G C 0.532 175.286 174.900 -0.243 0.000 0.976 67 G CA 0.634 45.597 45.100 -0.229 0.000 0.636 67 G HN 0.429 nan 8.290 nan 0.000 0.542 68 Q N 0.003 119.585 119.800 -0.364 0.000 2.414 68 Q HA 0.643 4.988 4.340 0.009 0.000 0.206 68 Q C -0.088 175.650 176.000 -0.436 0.000 1.058 68 Q CA 0.310 55.881 55.803 -0.387 0.000 1.025 68 Q CB 1.123 29.543 28.738 -0.530 0.000 1.196 68 Q HN 0.305 nan 8.270 nan 0.000 0.586 69 S N -0.191 115.214 115.700 -0.492 0.000 2.548 69 S HA 0.615 5.091 4.470 0.009 0.000 0.276 69 S C -1.603 172.802 174.600 -0.326 0.000 1.129 69 S CA -0.568 57.508 58.200 -0.207 0.000 0.931 69 S CB 0.703 63.916 63.200 0.021 0.000 1.068 69 S HN 0.362 nan 8.310 nan 0.000 0.480 70 Y N 0.871 121.238 120.300 0.113 0.000 2.545 70 Y HA 0.658 5.214 4.550 0.009 0.000 0.348 70 Y C -0.501 175.465 175.900 0.110 0.000 1.002 70 Y CA -1.166 57.005 58.100 0.119 0.000 1.039 70 Y CB 0.859 39.422 38.460 0.171 0.000 1.271 70 Y HN 0.500 nan 8.280 nan 0.000 0.467 71 L N 3.506 124.860 121.223 0.217 0.000 2.292 71 L HA 0.506 4.852 4.340 0.009 0.000 0.284 71 L C -1.064 175.808 176.870 0.003 0.000 1.065 71 L CA -0.262 54.637 54.840 0.098 0.000 0.806 71 L CB 0.259 42.354 42.059 0.061 0.000 1.175 71 L HN 0.404 nan 8.230 nan 0.000 0.431 72 I N 4.585 125.072 120.570 -0.137 0.000 2.441 72 I HA 0.459 4.635 4.170 0.009 0.000 0.295 72 I C 0.152 175.970 176.117 -0.499 0.000 0.994 72 I CA -0.762 60.315 61.300 -0.370 0.000 1.144 72 I CB 1.373 38.997 38.000 -0.627 0.000 1.314 72 I HN 0.685 nan 8.210 nan 0.000 0.445 73 A N 6.470 129.056 122.820 -0.389 0.000 2.341 73 A HA 0.454 4.779 4.320 0.009 0.000 0.326 73 A C -0.961 176.466 177.584 -0.262 0.000 1.402 73 A CA -0.402 51.455 52.037 -0.299 0.000 0.957 73 A CB -0.356 18.534 19.000 -0.184 0.000 1.151 73 A HN 0.504 nan 8.150 nan 0.000 0.533 74 Y N 2.501 122.772 120.300 -0.049 0.000 2.603 74 Y HA 0.154 4.710 4.550 0.011 0.000 0.341 74 Y C 1.007 176.931 175.900 0.039 0.000 1.272 74 Y CA 0.168 58.281 58.100 0.021 0.000 1.891 74 Y CB -0.417 38.082 38.460 0.065 0.000 1.910 74 Y HN 0.575 nan 8.280 nan 0.000 0.432 75 R N 1.041 121.620 120.500 0.132 0.000 2.441 75 R HA 0.191 4.536 4.340 0.009 0.000 0.284 75 R C -0.424 175.975 176.300 0.166 0.000 1.070 75 R CA -0.590 55.582 56.100 0.120 0.000 1.047 75 R CB 0.665 30.993 30.300 0.046 0.000 1.016 75 R HN 0.334 nan 8.270 nan 0.000 0.477 76 D N 0.863 121.377 120.400 0.190 0.000 2.294 76 D HA 0.191 4.837 4.640 0.009 0.000 0.250 76 D C -0.488 175.838 176.300 0.044 0.000 1.058 76 D CA -0.259 53.838 54.000 0.160 0.000 0.950 76 D CB 1.359 42.309 40.800 0.251 0.000 1.158 76 D HN 0.422 nan 8.370 nan 0.000 0.453 77 c N 1.854 120.430 118.600 -0.039 0.000 2.264 77 c HA 0.529 5.104 4.570 0.009 0.000 0.324 77 c C 0.281 174.314 174.090 -0.094 0.000 1.267 77 c CA -0.737 55.552 56.329 -0.067 0.000 1.618 77 c CB -0.597 41.881 42.510 -0.053 0.000 2.278 77 c HN 0.540 nan 8.230 nan 0.000 0.499 78 c N 1.206 119.757 118.600 -0.082 0.000 2.771 78 c HA 0.959 5.534 4.570 0.009 0.000 0.333 78 c C 1.240 175.286 174.090 -0.074 0.000 1.267 78 c CA 0.486 56.782 56.329 -0.057 0.000 1.721 78 c CB 0.779 43.272 42.510 -0.028 0.000 2.222 78 c HN 1.197 nan 8.230 nan 0.000 0.485 79 G N -0.517 108.285 108.800 0.002 0.000 2.201 79 G HA2 -0.121 3.844 3.960 0.009 0.000 0.212 79 G HA3 -0.121 3.844 3.960 0.009 0.000 0.212 79 G C -0.526 174.529 174.900 0.259 0.000 0.994 79 G CA 0.141 45.282 45.100 0.067 0.000 0.644 79 G HN 0.591 nan 8.290 nan 0.000 0.508 80 Y N 0.171 120.394 120.300 -0.129 0.000 2.633 80 Y HA 0.740 5.297 4.550 0.012 0.000 0.339 80 Y C 0.340 176.245 175.900 0.009 0.000 1.045 80 Y CA -2.320 55.696 58.100 -0.141 0.000 1.098 80 Y CB 1.144 39.324 38.460 -0.467 0.000 1.296 80 Y HN 0.116 nan 8.280 nan 0.000 0.494 81 N N -0.022 118.775 118.700 0.161 0.000 2.503 81 N HA 0.106 4.852 4.740 0.009 0.000 0.267 81 N C -0.735 174.923 175.510 0.247 0.000 1.214 81 N CA -0.139 52.994 53.050 0.138 0.000 0.959 81 N CB 0.960 39.478 38.487 0.052 0.000 1.142 81 N HN 0.506 nan 8.380 nan 0.000 0.455 82 V N 2.813 122.828 119.914 0.167 0.000 2.681 82 V HA -0.093 4.033 4.120 0.009 0.000 0.306 82 V C 1.714 177.837 176.094 0.049 0.000 1.077 82 V CA 1.193 63.560 62.300 0.112 0.000 1.224 82 V CB -0.034 31.892 31.823 0.172 0.000 0.879 82 V HN 0.932 nan 8.190 nan 0.000 0.494 83 S N 4.730 120.321 115.700 -0.182 0.000 2.374 83 S HA -0.072 4.404 4.470 0.009 0.000 0.227 83 S C 1.766 176.347 174.600 -0.032 0.000 1.037 83 S CA 1.684 59.792 58.200 -0.154 0.000 1.024 83 S CB -0.898 62.055 63.200 -0.412 0.000 0.861 83 S HN 2.699 nan 8.310 nan 0.000 0.456 84 G N 0.961 109.746 108.800 -0.025 0.000 2.184 84 G HA2 -0.262 3.703 3.960 0.009 0.000 0.264 84 G HA3 -0.262 3.703 3.960 0.009 0.000 0.264 84 G C 0.146 175.040 174.900 -0.010 0.000 0.975 84 G CA 0.388 45.487 45.100 -0.001 0.000 0.642 84 G HN 0.700 nan 8.290 nan 0.000 0.536 85 R N -1.210 119.272 120.500 -0.030 0.000 2.664 85 R HA 0.536 4.881 4.340 0.009 0.000 0.286 85 R C 0.865 177.145 176.300 -0.034 0.000 0.967 85 R CA -0.218 55.867 56.100 -0.026 0.000 0.933 85 R CB 1.210 31.496 30.300 -0.024 0.000 1.146 85 R HN 0.622 nan 8.270 nan 0.000 0.468 86 c N 2.161 120.746 118.600 -0.025 0.000 3.349 86 c HA -0.079 4.496 4.570 0.009 0.000 0.275 86 c C -1.820 172.248 174.090 -0.036 0.000 1.322 86 c CA -0.657 55.653 56.329 -0.030 0.000 2.261 86 c CB -2.344 40.140 42.510 -0.043 0.000 1.446 86 c HN 0.592 nan 8.230 nan 0.000 0.533 87 P HA 0.545 nan 4.420 nan 0.000 0.279 87 P C -0.101 177.184 177.300 -0.024 0.000 1.239 87 P CA 0.130 63.219 63.100 -0.018 0.000 0.789 87 P CB 1.145 32.840 31.700 -0.008 0.000 0.933 88 c N 2.175 120.752 118.600 -0.038 0.000 3.318 88 c HA 0.718 5.294 4.570 0.009 0.000 0.322 88 c C -0.919 173.142 174.090 -0.049 0.000 1.398 88 c CA -0.385 55.925 56.329 -0.032 0.000 1.339 88 c CB 1.755 44.234 42.510 -0.052 0.000 1.668 88 c HN 0.604 nan 8.230 nan 0.000 0.462 89 L N 3.100 124.307 121.223 -0.026 0.000 2.614 89 L HA 0.600 4.946 4.340 0.009 0.000 0.264 89 L C -1.721 175.132 176.870 -0.028 0.000 0.940 89 L CA 0.081 54.889 54.840 -0.053 0.000 0.903 89 L CB 1.259 43.288 42.059 -0.051 0.000 1.306 89 L HN 0.772 nan 8.230 nan 0.000 0.410 90 N N 1.909 120.561 118.700 -0.080 0.000 2.229 90 N HA 0.719 5.465 4.740 0.009 0.000 0.298 90 N C -0.658 174.758 175.510 -0.155 0.000 1.114 90 N CA -0.049 52.934 53.050 -0.113 0.000 0.776 90 N CB 2.385 40.769 38.487 -0.172 0.000 1.501 90 N HN 0.589 nan 8.380 nan 0.000 0.474 91 T N -2.393 112.071 114.554 -0.151 0.000 3.633 91 T HA 0.212 4.568 4.350 0.009 0.000 0.278 91 T C -0.445 174.184 174.700 -0.117 0.000 0.991 91 T CA -0.602 61.432 62.100 -0.110 0.000 1.036 91 T CB -0.052 68.780 68.868 -0.059 0.000 1.148 91 T HN 0.112 nan 8.240 nan 0.000 0.501 92 E N 1.682 121.761 120.200 -0.201 0.000 2.328 92 E HA 0.373 4.729 4.350 0.009 0.000 0.265 92 E C 1.470 178.013 176.600 -0.095 0.000 1.057 92 E CA 0.868 57.165 56.400 -0.172 0.000 0.916 92 E CB 0.463 29.982 29.700 -0.302 0.000 0.993 92 E HN 0.800 nan 8.360 nan 0.000 0.446 93 G N 3.274 112.022 108.800 -0.086 0.000 2.175 93 G HA2 -0.325 3.641 3.960 0.009 0.000 0.265 93 G HA3 -0.325 3.641 3.960 0.009 0.000 0.265 93 G C 0.385 175.230 174.900 -0.092 0.000 0.979 93 G CA 0.440 45.470 45.100 -0.117 0.000 0.663 93 G HN 0.515 nan 8.290 nan 0.000 0.533 94 E N 0.454 120.636 120.200 -0.029 0.000 2.480 94 E HA 0.277 4.633 4.350 0.009 0.000 0.258 94 E C 0.768 177.373 176.600 0.009 0.000 0.984 94 E CA 0.177 56.596 56.400 0.031 0.000 0.930 94 E CB 0.105 29.809 29.700 0.008 0.000 0.936 94 E HN 0.485 nan 8.360 nan 0.000 0.466 95 L N 5.586 126.846 121.223 0.062 0.000 2.358 95 L HA 0.447 4.793 4.340 0.009 0.000 0.268 95 L C -2.010 174.838 176.870 -0.038 0.000 1.032 95 L CA -2.250 52.585 54.840 -0.008 0.000 0.805 95 L CB 1.250 43.322 42.059 0.022 0.000 1.253 95 L HN 0.385 nan 8.230 nan 0.000 0.452 96 P HA 0.025 nan 4.420 nan 0.000 0.274 96 P C 0.704 177.888 177.300 -0.192 0.000 1.246 96 P CA -0.358 62.650 63.100 -0.153 0.000 0.795 96 P CB 0.857 32.445 31.700 -0.187 0.000 1.006 97 V N 1.756 121.648 119.914 -0.038 0.000 2.546 97 V HA -0.259 3.867 4.120 0.009 0.000 0.254 97 V C 1.405 177.542 176.094 0.072 0.000 1.076 97 V CA 1.961 64.280 62.300 0.032 0.000 1.087 97 V CB -1.446 30.416 31.823 0.067 0.000 0.674 97 V HN 0.568 nan 8.190 nan 0.000 0.470 98 Y N -0.604 119.733 120.300 0.062 0.000 2.578 98 Y HA 0.314 4.869 4.550 0.009 0.000 0.297 98 Y C 1.480 177.430 175.900 0.083 0.000 1.176 98 Y CA -0.238 57.898 58.100 0.060 0.000 1.315 98 Y CB -0.331 38.155 38.460 0.044 0.000 1.031 98 Y HN 0.056 nan 8.280 nan 0.000 0.524 99 R N 1.558 121.953 120.500 -0.175 0.000 2.881 99 R HA 0.228 4.574 4.340 0.009 0.000 0.331 99 R C -2.150 174.194 176.300 0.073 0.000 1.207 99 R CA -1.798 54.273 56.100 -0.048 0.000 1.265 99 R CB 0.084 30.308 30.300 -0.128 0.000 1.351 99 R HN 0.208 nan 8.270 nan 0.000 0.613 100 P HA -0.254 nan 4.420 nan 0.000 0.219 100 P C 0.492 177.928 177.300 0.227 0.000 1.158 100 P CA 1.626 64.874 63.100 0.246 0.000 0.895 100 P CB 0.333 32.221 31.700 0.313 0.000 0.792 101 E N -1.097 119.095 120.200 -0.013 0.000 2.301 101 E HA -0.187 4.169 4.350 0.009 0.000 0.202 101 E C 1.142 177.395 176.600 -0.579 0.000 1.017 101 E CA 1.302 57.473 56.400 -0.381 0.000 0.831 101 E CB -1.076 28.272 29.700 -0.586 0.000 0.742 101 E HN 0.433 nan 8.360 nan 0.000 0.491 102 F N -0.821 119.177 119.950 0.081 0.000 2.772 102 F HA 0.446 4.978 4.527 0.009 0.000 0.316 102 F C 0.303 176.170 175.800 0.111 0.000 1.114 102 F CA -0.533 57.514 58.000 0.077 0.000 1.191 102 F CB 0.607 39.621 39.000 0.023 0.000 1.065 102 F HN -0.089 nan 8.300 nan 0.000 0.534 103 A N 1.301 124.300 122.820 0.299 0.000 2.276 103 A HA 0.350 4.676 4.320 0.009 0.000 0.300 103 A C 0.703 178.456 177.584 0.281 0.000 1.235 103 A CA -0.480 51.694 52.037 0.228 0.000 0.867 103 A CB -0.208 18.888 19.000 0.159 0.000 1.137 103 A HN 0.570 nan 8.150 nan 0.000 0.527 104 N N 1.261 120.049 118.700 0.146 0.000 2.273 104 N HA 0.032 4.777 4.740 0.009 0.000 0.231 104 N C -0.942 174.540 175.510 -0.048 0.000 1.134 104 N CA -0.380 52.728 53.050 0.097 0.000 0.856 104 N CB 0.513 39.021 38.487 0.035 0.000 1.068 104 N HN 0.500 nan 8.380 nan 0.000 0.510 105 D N 0.719 121.067 120.400 -0.086 0.000 2.369 105 D HA 0.211 4.857 4.640 0.009 0.000 0.211 105 D C 0.520 176.682 176.300 -0.231 0.000 1.077 105 D CA -0.032 53.883 54.000 -0.143 0.000 0.842 105 D CB 0.977 41.716 40.800 -0.100 0.000 0.947 105 D HN 0.399 nan 8.370 nan 0.000 0.509 106 I N 1.424 121.789 120.570 -0.341 0.000 2.581 106 I HA 0.041 4.217 4.170 0.009 0.000 0.288 106 I C 0.367 176.074 176.117 -0.684 0.000 1.047 106 I CA -0.567 60.370 61.300 -0.605 0.000 1.374 106 I CB 1.420 38.799 38.000 -1.035 0.000 1.423 106 I HN -0.280 nan 8.210 nan 0.000 0.549 107 I N 5.230 125.479 120.570 -0.535 0.000 2.294 107 I HA 0.012 4.188 4.170 0.009 0.000 0.295 107 I C -0.333 175.517 176.117 -0.445 0.000 1.098 107 I CA -0.330 60.754 61.300 -0.360 0.000 1.277 107 I CB -0.378 37.487 38.000 -0.226 0.000 1.434 107 I HN 0.587 nan 8.210 nan 0.000 0.498 108 W N 5.549 126.797 121.300 -0.086 0.000 1.395 108 W HA 0.156 4.824 4.660 0.013 0.000 0.451 108 W C 0.870 177.302 176.519 -0.145 0.000 0.619 108 W CA -0.584 56.715 57.345 -0.076 0.000 2.212 108 W CB 0.397 29.898 29.460 0.069 0.000 1.537 108 W HN 0.546 nan 8.180 nan 0.000 0.275 109 c N 0.470 118.942 118.600 -0.213 0.000 2.906 109 c HA 0.168 4.744 4.570 0.009 0.000 0.274 109 c C 0.804 174.816 174.090 -0.131 0.000 1.257 109 c CA -0.684 55.554 56.329 -0.152 0.000 1.695 109 c CB -1.501 40.899 42.510 -0.184 0.000 1.958 109 c HN 0.196 nan 8.230 nan 0.000 0.619 110 F N 1.420 121.483 119.950 0.189 0.000 2.612 110 F HA 0.378 4.914 4.527 0.016 0.000 0.389 110 F C 1.576 177.432 175.800 0.094 0.000 1.055 110 F CA 1.638 59.723 58.000 0.142 0.000 1.232 110 F CB -0.398 38.716 39.000 0.190 0.000 1.044 110 F HN 0.416 nan 8.300 nan 0.000 0.560 111 G N 1.265 110.205 108.800 0.233 0.000 2.176 111 G HA2 -0.088 3.878 3.960 0.009 0.000 0.253 111 G HA3 -0.088 3.878 3.960 0.009 0.000 0.253 111 G C 0.249 175.197 174.900 0.080 0.000 0.979 111 G CA -0.247 44.934 45.100 0.135 0.000 0.641 111 G HN 1.085 nan 8.290 nan 0.000 0.530 112 A N 0.100 122.959 122.820 0.066 0.000 2.407 112 A HA 0.647 4.972 4.320 0.009 0.000 0.248 112 A C 0.579 178.177 177.584 0.023 0.000 1.082 112 A CA 0.221 52.276 52.037 0.029 0.000 0.785 112 A CB 0.286 19.291 19.000 0.008 0.000 1.020 112 A HN 0.514 nan 8.150 nan 0.000 0.489 113 E N 1.130 121.334 120.200 0.008 0.000 2.459 113 E HA 0.133 4.489 4.350 0.009 0.000 0.264 113 E C 0.057 176.662 176.600 0.009 0.000 1.055 113 E CA 1.078 57.482 56.400 0.007 0.000 0.957 113 E CB 0.068 29.765 29.700 -0.005 0.000 0.952 113 E HN 0.587 nan 8.360 nan 0.000 0.448 114 D N 1.966 122.374 120.400 0.013 0.000 2.931 114 D HA -0.236 4.410 4.640 0.009 0.000 0.228 114 D C -0.624 175.688 176.300 0.020 0.000 1.180 114 D CA 1.331 55.340 54.000 0.015 0.000 0.784 114 D CB -0.951 39.855 40.800 0.010 0.000 1.093 114 D HN 0.630 nan 8.370 nan 0.000 0.421 115 D N -2.670 117.747 120.400 0.028 0.000 2.945 115 D HA -0.188 4.457 4.640 0.009 0.000 0.225 115 D C 0.419 176.732 176.300 0.021 0.000 1.158 115 D CA 1.221 55.242 54.000 0.035 0.000 0.805 115 D CB -1.448 39.376 40.800 0.039 0.000 1.098 115 D HN 0.710 nan 8.370 nan 0.000 0.426 116 A N 0.122 122.948 122.820 0.010 0.000 2.548 116 A HA 0.259 4.584 4.320 0.009 0.000 0.247 116 A C 1.311 178.884 177.584 -0.018 0.000 1.067 116 A CA 0.518 52.555 52.037 0.001 0.000 0.757 116 A CB 0.294 19.289 19.000 -0.008 0.000 0.996 116 A HN 0.153 nan 8.150 nan 0.000 0.504 117 M N 1.975 121.562 119.600 -0.020 0.000 2.300 117 M HA 0.087 4.573 4.480 0.009 0.000 0.313 117 M C 0.702 176.982 176.300 -0.033 0.000 0.988 117 M CA 0.348 55.612 55.300 -0.059 0.000 1.012 117 M CB -0.424 32.142 32.600 -0.057 0.000 1.586 117 M HN 0.802 nan 8.290 nan 0.000 0.562 118 T N -1.438 113.121 114.554 0.009 0.000 2.806 118 T HA 0.354 4.709 4.350 0.009 0.000 0.290 118 T C -0.503 174.249 174.700 0.087 0.000 0.966 118 T CA -0.489 61.641 62.100 0.050 0.000 1.060 118 T CB 1.316 70.219 68.868 0.058 0.000 0.927 118 T HN 0.167 nan 8.240 nan 0.000 0.485 119 Y N 2.857 123.163 120.300 0.010 0.000 2.465 119 Y HA 0.212 4.758 4.550 -0.006 0.000 0.331 119 Y C 1.081 177.043 175.900 0.102 0.000 1.102 119 Y CA 0.038 58.155 58.100 0.029 0.000 1.358 119 Y CB 0.549 39.002 38.460 -0.013 0.000 1.213 119 Y HN 0.996 nan 8.280 nan 0.000 0.525 120 H N 4.123 122.714 119.070 -0.798 0.000 2.373 120 H HA 0.273 4.828 4.556 -0.001 0.000 0.290 120 H C -0.181 174.641 175.328 -0.842 0.000 0.989 120 H CA 0.852 56.561 56.048 -0.564 0.000 1.250 120 H CB 0.441 30.032 29.762 -0.285 0.000 1.477 120 H HN 0.716 nan 8.280 nan 0.000 0.551 121 c N -1.872 116.038 118.600 -1.150 0.000 3.259 121 c HA 0.693 5.269 4.570 0.009 0.000 0.344 121 c C -0.809 173.125 174.090 -0.261 0.000 1.401 121 c CA -0.695 55.242 56.329 -0.653 0.000 1.219 121 c CB 1.305 43.582 42.510 -0.387 0.000 1.521 121 c HN 0.378 nan 8.230 nan 0.000 0.455 122 T N 1.588 116.183 114.554 0.068 0.000 2.863 122 T HA 0.718 5.073 4.350 0.009 0.000 0.285 122 T C -0.163 174.618 174.700 0.135 0.000 1.009 122 T CA -0.322 61.885 62.100 0.177 0.000 0.989 122 T CB 1.163 70.190 68.868 0.264 0.000 1.004 122 T HN 0.913 nan 8.240 nan 0.000 0.455 123 I N -0.734 119.925 120.570 0.149 0.000 2.676 123 I HA 0.709 4.884 4.170 0.009 0.000 0.309 123 I C 0.016 176.246 176.117 0.188 0.000 0.990 123 I CA -0.705 60.671 61.300 0.127 0.000 1.168 123 I CB 1.837 39.872 38.000 0.059 0.000 1.343 123 I HN 0.393 nan 8.210 nan 0.000 0.482 124 S N 4.125 119.915 115.700 0.150 0.000 2.312 124 S HA 0.348 4.823 4.470 0.009 0.000 0.211 124 S C -2.308 172.242 174.600 -0.083 0.000 1.315 124 S CA -0.984 57.268 58.200 0.086 0.000 1.267 124 S CB -0.279 63.054 63.200 0.221 0.000 1.072 124 S HN 0.581 nan 8.310 nan 0.000 0.490 125 P HA 0.332 nan 4.420 nan 0.000 0.276 125 P C -0.446 176.766 177.300 -0.148 0.000 1.244 125 P CA -0.463 62.573 63.100 -0.107 0.000 0.801 125 P CB 1.017 32.673 31.700 -0.072 0.000 1.006 126 I N 1.785 122.285 120.570 -0.118 0.000 2.396 126 I HA 0.036 4.212 4.170 0.009 0.000 0.292 126 I C 1.774 177.863 176.117 -0.046 0.000 0.999 126 I CA -0.483 60.767 61.300 -0.084 0.000 1.310 126 I CB 1.713 39.661 38.000 -0.088 0.000 1.404 126 I HN 0.175 nan 8.210 nan 0.000 0.496 127 V N 2.536 122.434 119.914 -0.028 0.000 3.354 127 V HA 0.564 4.690 4.120 0.009 0.000 0.258 127 V C 0.770 176.878 176.094 0.024 0.000 1.159 127 V CA 0.746 63.033 62.300 -0.021 0.000 1.125 127 V CB -0.623 31.174 31.823 -0.044 0.000 0.774 127 V HN 1.013 nan 8.190 nan 0.000 0.464 128 G N -0.086 108.762 108.800 0.081 0.000 2.340 128 G HA2 0.117 4.083 3.960 0.009 0.000 0.282 128 G HA3 0.117 4.083 3.960 0.009 0.000 0.282 128 G C -1.159 173.874 174.900 0.222 0.000 1.312 128 G CA -0.482 44.698 45.100 0.132 0.000 0.942 128 G HN 0.339 nan 8.290 nan 0.000 0.495 129 K N 0.470 120.968 120.400 0.163 0.000 2.339 129 K HA 0.604 4.929 4.320 0.009 0.000 0.286 129 K C 1.357 177.965 176.600 0.013 0.000 1.050 129 K CA 0.516 56.829 56.287 0.044 0.000 0.956 129 K CB 1.147 33.605 32.500 -0.070 0.000 0.990 129 K HN 0.809 nan 8.250 nan 0.000 0.475 130 A N 3.436 126.254 122.820 -0.003 0.000 1.825 130 A HA -0.078 4.247 4.320 0.009 0.000 0.214 130 A C 1.096 178.673 177.584 -0.011 0.000 1.206 130 A CA 1.163 53.213 52.037 0.022 0.000 0.609 130 A CB -0.804 18.226 19.000 0.050 0.000 0.851 130 A HN 0.855 nan 8.150 nan 0.000 0.445 131 S N 0.000 115.671 115.700 -0.049 0.000 2.498 131 S HA 0.000 4.476 4.470 0.009 0.000 0.327 131 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 131 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517