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 1joi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcKVTVDST DQMSFNTKAI EIDKScKTFT VELTHSGSLP KNVMGHNWVL DATA SEQUENCE SSAADMPGIA SDGMAAGIDK NYLKEGDTRV IAHTKIIGAG EKDSVTFDVS DATA SEQUENCE KLAAGTDYAF FCSFPGHISM MKGTVTVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 E N 0.074 120.242 120.200 -0.054 0.000 2.033 2 E HA -0.007 4.384 4.350 0.067 0.000 0.189 2 E C 0.850 177.459 176.600 0.016 0.000 0.979 2 E CA 2.043 58.439 56.400 -0.006 0.000 0.802 2 E CB -0.052 29.648 29.700 -0.000 0.000 0.763 2 E HN 0.559 nan 8.360 nan 0.000 0.449 3 c N 1.750 120.305 118.600 -0.076 0.000 2.306 3 c HA 0.495 5.105 4.570 0.067 0.000 0.341 3 c C 0.172 173.810 174.090 -0.753 0.000 1.381 3 c CA -0.708 55.531 56.329 -0.150 0.000 1.784 3 c CB -1.556 40.919 42.510 -0.059 0.000 2.555 3 c HN 0.135 nan 8.230 nan 0.000 0.565 4 K N 0.401 120.338 120.400 -0.772 0.000 2.562 4 K HA 0.663 5.023 4.320 0.067 0.000 0.267 4 K C -2.079 174.199 176.600 -0.537 0.000 0.938 4 K CA -0.310 55.482 56.287 -0.824 0.000 0.840 4 K CB 2.280 34.508 32.500 -0.453 0.000 1.390 4 K HN -0.014 nan 8.250 nan 0.000 0.428 5 V N 1.698 121.334 119.914 -0.463 0.000 2.971 5 V HA 0.602 4.762 4.120 0.067 0.000 0.309 5 V C -1.585 174.357 176.094 -0.252 0.000 1.130 5 V CA -0.230 61.930 62.300 -0.234 0.000 0.964 5 V CB 2.520 34.294 31.823 -0.082 0.000 1.029 5 V HN 0.891 nan 8.190 nan 0.000 0.427 6 T N 4.846 119.291 114.554 -0.182 0.000 2.779 6 T HA 0.670 5.060 4.350 0.067 0.000 0.280 6 T C -0.800 173.812 174.700 -0.146 0.000 0.987 6 T CA -0.336 61.663 62.100 -0.167 0.000 0.966 6 T CB 1.404 70.205 68.868 -0.112 0.000 0.933 6 T HN 0.583 nan 8.240 nan 0.000 0.442 7 V N 3.050 122.861 119.914 -0.171 0.000 2.495 7 V HA 0.443 4.603 4.120 0.067 0.000 0.298 7 V C -0.244 175.846 176.094 -0.007 0.000 1.031 7 V CA -0.897 61.332 62.300 -0.120 0.000 0.871 7 V CB 1.957 33.619 31.823 -0.268 0.000 0.988 7 V HN 0.821 nan 8.190 nan 0.000 0.432 8 D N 2.759 123.192 120.400 0.054 0.000 2.229 8 D HA 0.665 5.345 4.640 0.067 0.000 0.249 8 D C -0.207 176.176 176.300 0.137 0.000 1.027 8 D CA 0.012 54.062 54.000 0.083 0.000 0.923 8 D CB 1.821 42.657 40.800 0.059 0.000 1.174 8 D HN 0.702 nan 8.370 nan 0.000 0.443 9 S N 0.408 116.140 115.700 0.053 0.000 2.526 9 S HA 0.769 5.279 4.470 0.067 0.000 0.293 9 S C -0.236 174.191 174.600 -0.289 0.000 1.092 9 S CA -0.808 57.282 58.200 -0.183 0.000 0.980 9 S CB 1.488 64.521 63.200 -0.277 0.000 1.048 9 S HN 0.526 nan 8.310 nan 0.000 0.483 10 T N -1.416 112.954 114.554 -0.307 0.000 2.927 10 T HA 0.523 4.914 4.350 0.067 0.000 0.286 10 T C -0.158 174.557 174.700 0.026 0.000 1.040 10 T CA -0.624 61.421 62.100 -0.092 0.000 1.010 10 T CB 0.990 69.836 68.868 -0.037 0.000 1.177 10 T HN 0.342 nan 8.240 nan 0.000 0.546 11 D N 0.113 120.589 120.400 0.127 0.000 2.350 11 D HA 0.031 4.712 4.640 0.067 0.000 0.216 11 D C 1.115 177.439 176.300 0.040 0.000 0.968 11 D CA 0.865 54.945 54.000 0.132 0.000 0.894 11 D CB -0.007 40.859 40.800 0.110 0.000 0.909 11 D HN 0.485 nan 8.370 nan 0.000 0.520 12 Q N -0.380 119.418 119.800 -0.004 0.000 2.201 12 Q HA 0.295 4.676 4.340 0.067 0.000 0.217 12 Q C 0.341 176.280 176.000 -0.101 0.000 0.860 12 Q CA -0.247 55.533 55.803 -0.039 0.000 0.984 12 Q CB 0.057 28.777 28.738 -0.029 0.000 1.095 12 Q HN 0.109 nan 8.270 nan 0.000 0.477 13 M N 0.590 120.106 119.600 -0.140 0.000 2.253 13 M HA -0.254 4.267 4.480 0.067 0.000 0.195 13 M C -1.221 174.884 176.300 -0.326 0.000 0.512 13 M CA 0.551 55.677 55.300 -0.291 0.000 0.442 13 M CB -1.116 31.268 32.600 -0.361 0.000 1.189 13 M HN 0.337 nan 8.290 nan 0.000 0.923 14 S N -0.447 115.049 115.700 -0.339 0.000 2.588 14 S HA 0.890 5.400 4.470 0.067 0.000 0.275 14 S C -0.718 173.716 174.600 -0.276 0.000 1.130 14 S CA -1.073 56.972 58.200 -0.258 0.000 0.855 14 S CB 1.802 64.943 63.200 -0.099 0.000 1.116 14 S HN 0.275 nan 8.310 nan 0.000 0.472 15 F N 2.175 122.092 119.950 -0.055 0.000 2.440 15 F HA 0.443 5.040 4.527 0.117 0.000 0.328 15 F C 1.542 177.366 175.800 0.040 0.000 1.070 15 F CA -1.225 56.784 58.000 0.014 0.000 1.011 15 F CB 1.094 40.209 39.000 0.191 0.000 1.226 15 F HN 0.794 nan 8.300 nan 0.000 0.491 16 N N -0.519 118.330 118.700 0.249 0.000 2.313 16 N HA 0.031 4.812 4.740 0.067 0.000 0.207 16 N C -0.278 175.320 175.510 0.145 0.000 1.141 16 N CA 0.171 53.309 53.050 0.146 0.000 0.830 16 N CB 0.324 38.863 38.487 0.087 0.000 1.008 16 N HN 0.520 nan 8.380 nan 0.000 0.481 17 T N -1.013 113.667 114.554 0.211 0.000 2.894 17 T HA 0.384 4.774 4.350 0.067 0.000 0.309 17 T C -0.335 174.572 174.700 0.345 0.000 1.208 17 T CA -0.636 61.587 62.100 0.206 0.000 1.016 17 T CB 1.522 70.467 68.868 0.130 0.000 1.192 17 T HN 0.019 nan 8.240 nan 0.000 0.491 18 K N 1.008 121.575 120.400 0.279 0.000 2.360 18 K HA 0.608 4.968 4.320 0.067 0.000 0.196 18 K C -0.004 176.777 176.600 0.302 0.000 1.049 18 K CA -0.072 56.368 56.287 0.255 0.000 1.049 18 K CB 1.088 33.664 32.500 0.127 0.000 0.881 18 K HN 0.605 nan 8.250 nan 0.000 0.542 19 A N 1.288 124.304 122.820 0.327 0.000 2.488 19 A HA 0.583 4.943 4.320 0.067 0.000 0.295 19 A C -1.345 176.377 177.584 0.230 0.000 1.045 19 A CA -0.650 51.565 52.037 0.296 0.000 0.703 19 A CB 1.007 20.107 19.000 0.166 0.000 1.271 19 A HN 0.085 nan 8.150 nan 0.000 0.400 20 I N 1.590 122.294 120.570 0.222 0.000 2.465 20 I HA 0.390 4.601 4.170 0.067 0.000 0.291 20 I C -0.386 175.775 176.117 0.074 0.000 1.014 20 I CA -0.289 61.075 61.300 0.106 0.000 1.093 20 I CB 2.203 40.234 38.000 0.051 0.000 1.267 20 I HN 0.702 nan 8.210 nan 0.000 0.431 21 E N 6.871 127.092 120.200 0.034 0.000 2.176 21 E HA 0.559 4.949 4.350 0.067 0.000 0.267 21 E C -1.069 175.478 176.600 -0.089 0.000 0.893 21 E CA -0.623 55.774 56.400 -0.005 0.000 0.761 21 E CB 2.821 32.535 29.700 0.023 0.000 1.133 21 E HN 0.427 nan 8.360 nan 0.000 0.409 22 I N 2.217 122.672 120.570 -0.191 0.000 2.362 22 I HA 0.144 4.354 4.170 0.067 0.000 0.289 22 I C 0.177 176.208 176.117 -0.142 0.000 0.994 22 I CA -0.723 60.362 61.300 -0.358 0.000 1.158 22 I CB 1.247 38.845 38.000 -0.671 0.000 1.315 22 I HN 0.442 nan 8.210 nan 0.000 0.451 23 D N 6.110 126.482 120.400 -0.047 0.000 2.425 23 D HA -0.030 4.650 4.640 0.067 0.000 0.247 23 D C 1.018 177.307 176.300 -0.020 0.000 1.147 23 D CA -0.030 53.965 54.000 -0.010 0.000 0.879 23 D CB 1.192 42.007 40.800 0.025 0.000 1.179 23 D HN 0.365 nan 8.370 nan 0.000 0.456 24 K N 1.612 122.004 120.400 -0.014 0.000 2.211 24 K HA -0.126 4.234 4.320 0.067 0.000 0.204 24 K C 1.826 178.423 176.600 -0.004 0.000 1.047 24 K CA 0.833 57.114 56.287 -0.011 0.000 0.935 24 K CB -0.335 32.164 32.500 -0.002 0.000 0.728 24 K HN 0.506 nan 8.250 nan 0.000 0.452 25 S N -0.631 115.071 115.700 0.003 0.000 2.481 25 S HA -0.044 4.467 4.470 0.067 0.000 0.231 25 S C 1.182 175.785 174.600 0.005 0.000 0.996 25 S CA -0.053 58.150 58.200 0.004 0.000 0.942 25 S CB -0.654 62.549 63.200 0.005 0.000 0.768 25 S HN 0.126 nan 8.310 nan 0.000 0.520 26 c N 2.984 121.593 118.600 0.015 0.000 2.653 26 c HA 0.286 4.897 4.570 0.067 0.000 0.421 26 c C 1.819 175.909 174.090 0.001 0.000 1.334 26 c CA -0.578 55.765 56.329 0.022 0.000 1.885 26 c CB 0.209 42.772 42.510 0.089 0.000 2.645 26 c HN 0.553 nan 8.230 nan 0.000 0.601 27 K N 0.865 121.259 120.400 -0.011 0.000 2.063 27 K HA 0.029 4.390 4.320 0.067 0.000 0.204 27 K C 0.855 177.436 176.600 -0.032 0.000 1.039 27 K CA 1.027 57.304 56.287 -0.016 0.000 0.957 27 K CB -0.097 32.393 32.500 -0.017 0.000 0.764 27 K HN 0.851 nan 8.250 nan 0.000 0.447 28 T N -1.297 113.225 114.554 -0.055 0.000 2.932 28 T HA 0.551 4.941 4.350 0.067 0.000 0.289 28 T C -0.933 173.690 174.700 -0.127 0.000 1.039 28 T CA -0.810 61.226 62.100 -0.108 0.000 1.024 28 T CB 1.683 70.491 68.868 -0.100 0.000 1.090 28 T HN 0.023 nan 8.240 nan 0.000 0.496 29 F N 0.442 120.081 119.950 -0.518 0.000 2.565 29 F HA 0.618 5.158 4.527 0.020 0.000 0.313 29 F C -0.683 174.769 175.800 -0.581 0.000 1.091 29 F CA -0.383 57.288 58.000 -0.548 0.000 0.915 29 F CB 2.337 40.939 39.000 -0.663 0.000 1.208 29 F HN 0.697 nan 8.300 nan 0.000 0.453 30 T N 4.804 118.850 114.554 -0.847 0.000 2.807 30 T HA 0.594 4.984 4.350 0.067 0.000 0.279 30 T C -1.122 173.220 174.700 -0.596 0.000 0.993 30 T CA -0.538 61.236 62.100 -0.544 0.000 0.970 30 T CB 1.584 70.208 68.868 -0.407 0.000 0.950 30 T HN 0.347 nan 8.240 nan 0.000 0.441 31 V N 3.232 122.925 119.914 -0.368 0.000 2.417 31 V HA 0.448 4.608 4.120 0.067 0.000 0.291 31 V C 0.077 175.935 176.094 -0.394 0.000 1.024 31 V CA -0.776 61.224 62.300 -0.500 0.000 0.861 31 V CB 1.633 32.875 31.823 -0.968 0.000 0.985 31 V HN 0.858 nan 8.190 nan 0.000 0.436 32 E N 3.958 123.954 120.200 -0.339 0.000 2.151 32 E HA 0.569 4.960 4.350 0.067 0.000 0.275 32 E C -1.661 174.822 176.600 -0.196 0.000 0.936 32 E CA -0.773 55.496 56.400 -0.218 0.000 0.777 32 E CB 1.846 31.442 29.700 -0.173 0.000 1.108 32 E HN 0.530 nan 8.360 nan 0.000 0.401 33 L N 4.452 125.609 121.223 -0.110 0.000 2.333 33 L HA 0.499 4.880 4.340 0.067 0.000 0.280 33 L C -0.555 176.340 176.870 0.043 0.000 1.004 33 L CA -0.085 54.736 54.840 -0.031 0.000 0.820 33 L CB 1.722 43.808 42.059 0.044 0.000 1.247 33 L HN 0.685 nan 8.230 nan 0.000 0.416 34 T N 0.446 115.041 114.554 0.068 0.000 2.927 34 T HA 0.550 4.941 4.350 0.067 0.000 0.286 34 T C -0.912 173.904 174.700 0.193 0.000 1.040 34 T CA -0.577 61.586 62.100 0.104 0.000 1.010 34 T CB 1.404 70.309 68.868 0.061 0.000 1.177 34 T HN 0.668 nan 8.240 nan 0.000 0.546 35 H N 1.043 120.163 119.070 0.083 0.000 3.162 35 H HA 0.446 5.044 4.556 0.071 0.000 0.309 35 H C -0.369 175.002 175.328 0.070 0.000 1.156 35 H CA -0.862 55.251 56.048 0.108 0.000 1.586 35 H CB 0.825 30.669 29.762 0.137 0.000 1.740 35 H HN 0.910 nan 8.280 nan 0.000 0.525 36 S N 2.527 118.400 115.700 0.289 0.000 2.593 36 S HA 0.743 5.254 4.470 0.067 0.000 0.269 36 S C 0.854 175.600 174.600 0.242 0.000 1.334 36 S CA 0.336 58.648 58.200 0.187 0.000 1.015 36 S CB 1.819 65.087 63.200 0.114 0.000 0.912 36 S HN 1.210 nan 8.310 nan 0.000 0.541 37 G N 0.429 109.298 108.800 0.115 0.000 2.318 37 G HA2 0.178 4.178 3.960 0.067 0.000 0.367 37 G HA3 0.178 4.178 3.960 0.067 0.000 0.367 37 G C 0.057 174.965 174.900 0.013 0.000 1.260 37 G CA 0.080 45.232 45.100 0.087 0.000 1.055 37 G HN 1.800 nan 8.290 nan 0.000 0.484 38 S N -1.237 114.462 115.700 -0.001 0.000 2.728 38 S HA 0.453 4.964 4.470 0.067 0.000 0.257 38 S C 0.660 175.231 174.600 -0.050 0.000 1.060 38 S CA -0.057 58.125 58.200 -0.029 0.000 1.126 38 S CB 0.208 63.403 63.200 -0.007 0.000 1.099 38 S HN 0.695 nan 8.310 nan 0.000 0.617 39 L N 3.930 125.123 121.223 -0.049 0.000 2.349 39 L HA 0.440 4.821 4.340 0.067 0.000 0.275 39 L C -2.148 174.657 176.870 -0.108 0.000 1.115 39 L CA -2.106 52.704 54.840 -0.049 0.000 0.820 39 L CB 0.508 42.566 42.059 -0.003 0.000 1.135 39 L HN 0.071 nan 8.230 nan 0.000 0.445 40 P HA 0.060 nan 4.420 nan 0.000 0.274 40 P C -0.262 177.005 177.300 -0.056 0.000 1.246 40 P CA -0.577 62.487 63.100 -0.060 0.000 0.795 40 P CB 0.626 32.316 31.700 -0.016 0.000 1.006 41 K N 1.437 121.818 120.400 -0.032 0.000 2.283 41 K HA -0.138 4.222 4.320 0.067 0.000 0.202 41 K C 1.019 177.678 176.600 0.098 0.000 1.048 41 K CA 1.474 57.758 56.287 -0.006 0.000 0.948 41 K CB -0.637 31.892 32.500 0.049 0.000 0.742 41 K HN 0.296 nan 8.250 nan 0.000 0.458 42 N N 0.884 119.670 118.700 0.144 0.000 2.398 42 N HA -0.046 4.735 4.740 0.067 0.000 0.188 42 N C 1.164 176.860 175.510 0.310 0.000 1.122 42 N CA 0.363 53.581 53.050 0.280 0.000 0.866 42 N CB 0.314 38.903 38.487 0.171 0.000 0.970 42 N HN 0.137 nan 8.380 nan 0.000 0.462 43 V N -0.526 119.477 119.914 0.150 0.000 2.908 43 V HA 0.275 4.435 4.120 0.067 0.000 0.240 43 V C 0.682 176.775 176.094 -0.002 0.000 1.117 43 V CA 0.774 63.147 62.300 0.122 0.000 1.133 43 V CB -0.115 31.743 31.823 0.058 0.000 0.857 43 V HN 0.322 nan 8.190 nan 0.000 0.478 44 M N 0.905 120.370 119.600 -0.224 0.000 4.568 44 M HA 0.526 5.046 4.480 0.067 0.000 0.533 44 M C -0.023 175.861 176.300 -0.694 0.000 2.143 44 M CA -0.377 54.680 55.300 -0.406 0.000 0.483 44 M CB 0.287 32.819 32.600 -0.113 0.000 1.438 44 M HN 0.133 nan 8.290 nan 0.000 0.591 45 G N 0.586 108.770 108.800 -1.026 0.000 2.503 45 G HA2 0.553 4.553 3.960 0.067 0.000 0.257 45 G HA3 0.553 4.553 3.960 0.067 0.000 0.257 45 G C -0.943 173.535 174.900 -0.704 0.000 1.214 45 G CA -0.126 44.613 45.100 -0.602 0.000 0.839 45 G HN 0.629 nan 8.290 nan 0.000 0.559 46 H N 0.228 119.324 119.070 0.044 0.000 2.894 46 H HA 0.347 4.948 4.556 0.074 0.000 0.367 46 H C -0.328 175.140 175.328 0.234 0.000 1.144 46 H CA -0.787 55.326 56.048 0.108 0.000 1.180 46 H CB 2.425 32.195 29.762 0.014 0.000 1.758 46 H HN 0.689 nan 8.280 nan 0.000 0.541 47 N N 0.409 119.362 118.700 0.421 0.000 2.701 47 N HA 0.294 5.075 4.740 0.067 0.000 0.290 47 N C -1.431 174.380 175.510 0.501 0.000 1.338 47 N CA -0.931 52.356 53.050 0.395 0.000 0.799 47 N CB 1.850 40.529 38.487 0.319 0.000 1.491 47 N HN 0.641 nan 8.380 nan 0.000 0.540 48 W N 0.355 121.777 121.300 0.203 0.000 2.781 48 W HA 0.694 5.353 4.660 -0.002 0.000 0.333 48 W C -1.985 174.528 176.519 -0.012 0.000 1.047 48 W CA -0.522 56.894 57.345 0.118 0.000 1.236 48 W CB 1.319 30.775 29.460 -0.007 0.000 1.394 48 W HN 0.352 nan 8.180 nan 0.000 0.466 49 V N 7.190 126.760 119.914 -0.573 0.000 2.709 49 V HA 0.517 4.678 4.120 0.067 0.000 0.308 49 V C -1.108 174.404 176.094 -0.969 0.000 1.062 49 V CA -1.031 60.863 62.300 -0.677 0.000 0.901 49 V CB 1.531 32.794 31.823 -0.934 0.000 1.003 49 V HN 0.456 nan 8.190 nan 0.000 0.425 50 L N 4.478 125.316 121.223 -0.641 0.000 2.341 50 L HA 0.957 5.337 4.340 0.067 0.000 0.278 50 L C -0.035 176.757 176.870 -0.131 0.000 1.005 50 L CA 0.564 55.111 54.840 -0.488 0.000 0.818 50 L CB 1.816 43.545 42.059 -0.551 0.000 1.259 50 L HN 0.982 nan 8.230 nan 0.000 0.418 51 S N 1.341 117.088 115.700 0.078 0.000 2.672 51 S HA 0.644 5.155 4.470 0.067 0.000 0.271 51 S C -0.700 174.064 174.600 0.273 0.000 1.171 51 S CA -0.288 58.021 58.200 0.181 0.000 0.817 51 S CB 0.587 63.913 63.200 0.210 0.000 1.150 51 S HN 0.980 nan 8.310 nan 0.000 0.478 52 S N 0.486 116.293 115.700 0.178 0.000 2.572 52 S HA 0.560 5.071 4.470 0.067 0.000 0.279 52 S C 1.504 176.069 174.600 -0.059 0.000 1.341 52 S CA -0.314 57.843 58.200 -0.071 0.000 1.043 52 S CB 0.599 63.698 63.200 -0.168 0.000 0.887 52 S HN 1.724 nan 8.310 nan 0.000 0.516 53 A N 2.798 125.547 122.820 -0.117 0.000 1.978 53 A HA 0.061 4.422 4.320 0.067 0.000 0.220 53 A C 2.381 179.900 177.584 -0.109 0.000 1.170 53 A CA 1.830 53.809 52.037 -0.096 0.000 0.636 53 A CB -1.592 17.347 19.000 -0.101 0.000 0.810 53 A HN 1.413 nan 8.150 nan 0.000 0.448 54 A N -0.527 122.227 122.820 -0.109 0.000 1.972 54 A HA -0.139 4.222 4.320 0.067 0.000 0.219 54 A C 1.620 179.156 177.584 -0.080 0.000 1.169 54 A CA 1.779 53.761 52.037 -0.091 0.000 0.635 54 A CB -0.339 18.611 19.000 -0.084 0.000 0.810 54 A HN 0.445 nan 8.150 nan 0.000 0.446 55 D N -1.313 119.049 120.400 -0.064 0.000 2.354 55 D HA 0.022 4.702 4.640 0.067 0.000 0.209 55 D C 1.713 177.965 176.300 -0.079 0.000 1.015 55 D CA 0.499 54.472 54.000 -0.045 0.000 0.867 55 D CB -0.125 40.677 40.800 0.003 0.000 0.933 55 D HN 0.551 nan 8.370 nan 0.000 0.520 56 M N 1.057 120.567 119.600 -0.151 0.000 2.082 56 M HA -0.138 4.383 4.480 0.067 0.000 0.258 56 M C -1.137 174.910 176.300 -0.422 0.000 1.069 56 M CA 1.895 56.956 55.300 -0.398 0.000 1.102 56 M CB -0.765 31.536 32.600 -0.498 0.000 1.336 56 M HN -0.133 nan 8.290 nan 0.000 0.404 57 P HA -0.092 nan 4.420 nan 0.000 0.215 57 P C 1.392 178.611 177.300 -0.134 0.000 1.157 57 P CA 2.180 65.161 63.100 -0.198 0.000 0.868 57 P CB -0.529 31.087 31.700 -0.139 0.000 0.788 58 G N -0.542 108.201 108.800 -0.095 0.000 2.422 58 G HA2 -0.234 3.766 3.960 0.067 0.000 0.218 58 G HA3 -0.234 3.766 3.960 0.067 0.000 0.218 58 G C 1.514 176.399 174.900 -0.024 0.000 1.146 58 G CA 0.629 45.699 45.100 -0.050 0.000 0.769 58 G HN 0.231 nan 8.290 nan 0.000 0.547 59 I N 1.220 121.784 120.570 -0.010 0.000 2.202 59 I HA -0.096 4.114 4.170 0.067 0.000 0.242 59 I C 3.269 179.440 176.117 0.090 0.000 1.091 59 I CA 0.938 62.282 61.300 0.073 0.000 1.368 59 I CB -0.186 37.939 38.000 0.209 0.000 1.058 59 I HN 0.229 nan 8.210 nan 0.000 0.410 60 A N 0.851 123.683 122.820 0.020 0.000 1.877 60 A HA -0.229 4.131 4.320 0.067 0.000 0.216 60 A C 2.529 180.117 177.584 0.006 0.000 1.186 60 A CA 2.331 54.389 52.037 0.036 0.000 0.620 60 A CB -0.999 17.928 19.000 -0.122 0.000 0.822 60 A HN 0.513 nan 8.150 nan 0.000 0.443 61 S N 0.473 116.155 115.700 -0.029 0.000 2.353 61 S HA -0.218 4.292 4.470 0.067 0.000 0.222 61 S C 1.486 176.084 174.600 -0.003 0.000 1.035 61 S CA 1.541 59.727 58.200 -0.024 0.000 1.025 61 S CB -0.711 62.469 63.200 -0.034 0.000 0.902 61 S HN 0.529 nan 8.310 nan 0.000 0.440 62 D N 1.971 122.375 120.400 0.007 0.000 2.178 62 D HA 0.012 4.693 4.640 0.067 0.000 0.201 62 D C 2.164 178.487 176.300 0.040 0.000 0.980 62 D CA 1.313 55.324 54.000 0.018 0.000 0.842 62 D CB -0.967 39.843 40.800 0.017 0.000 0.948 62 D HN 0.584 nan 8.370 nan 0.000 0.472 63 G N 0.561 109.399 108.800 0.063 0.000 2.408 63 G HA2 -0.219 3.781 3.960 0.067 0.000 0.217 63 G HA3 -0.219 3.781 3.960 0.067 0.000 0.217 63 G C 1.664 176.656 174.900 0.153 0.000 1.150 63 G CA 0.262 45.425 45.100 0.105 0.000 0.776 63 G HN 0.188 nan 8.290 nan 0.000 0.542 64 M N 0.797 120.441 119.600 0.074 0.000 2.202 64 M HA -0.067 4.453 4.480 0.067 0.000 0.262 64 M C 2.822 179.179 176.300 0.096 0.000 1.063 64 M CA 1.379 56.686 55.300 0.013 0.000 1.097 64 M CB -0.090 32.462 32.600 -0.081 0.000 1.382 64 M HN 0.342 nan 8.290 nan 0.000 0.413 65 A N -0.482 122.378 122.820 0.067 0.000 2.123 65 A HA 0.237 4.597 4.320 0.067 0.000 0.214 65 A C 2.189 179.802 177.584 0.048 0.000 1.152 65 A CA 1.128 53.194 52.037 0.047 0.000 0.728 65 A CB -0.491 18.521 19.000 0.020 0.000 0.814 65 A HN 0.467 nan 8.150 nan 0.000 0.464 66 A N -0.896 121.961 122.820 0.061 0.000 2.067 66 A HA 0.447 4.808 4.320 0.067 0.000 0.217 66 A C 1.482 179.015 177.584 -0.086 0.000 1.156 66 A CA 1.312 53.347 52.037 -0.003 0.000 0.683 66 A CB -0.861 18.137 19.000 -0.003 0.000 0.808 66 A HN 2.051 nan 8.150 nan 0.000 0.455 67 G N -1.634 107.078 108.800 -0.146 0.000 2.699 67 G HA2 -0.134 3.866 3.960 0.067 0.000 0.686 67 G HA3 -0.134 3.866 3.960 0.067 0.000 0.686 67 G C 0.479 174.816 174.900 -0.937 0.000 1.301 67 G CA -0.203 44.654 45.100 -0.404 0.000 0.816 67 G HN 0.617 nan 8.290 nan 0.000 0.595 68 I N -0.178 119.859 120.570 -0.888 0.000 2.394 68 I HA -0.063 4.147 4.170 0.067 0.000 0.251 68 I C 1.998 177.915 176.117 -0.333 0.000 1.136 68 I CA 1.610 62.464 61.300 -0.744 0.000 1.425 68 I CB -0.056 37.775 38.000 -0.282 0.000 1.079 68 I HN 0.600 nan 8.210 nan 0.000 0.425 69 D N 0.810 121.077 120.400 -0.222 0.000 2.310 69 D HA -0.138 4.542 4.640 0.067 0.000 0.212 69 D C 1.318 177.557 176.300 -0.101 0.000 0.965 69 D CA 0.944 54.875 54.000 -0.116 0.000 0.879 69 D CB 0.081 40.833 40.800 -0.079 0.000 0.921 69 D HN 0.395 nan 8.370 nan 0.000 0.510 70 K N 0.264 120.575 120.400 -0.149 0.000 2.437 70 K HA 0.104 4.464 4.320 0.067 0.000 0.205 70 K C -0.265 176.285 176.600 -0.083 0.000 1.026 70 K CA -0.150 56.083 56.287 -0.091 0.000 1.153 70 K CB 0.264 32.714 32.500 -0.083 0.000 0.863 70 K HN -0.003 nan 8.250 nan 0.000 0.502 71 N N 0.320 118.956 118.700 -0.107 0.000 2.725 71 N HA -0.239 4.542 4.740 0.067 0.000 0.249 71 N C -1.129 174.428 175.510 0.078 0.000 1.103 71 N CA 0.432 53.480 53.050 -0.003 0.000 0.707 71 N CB -1.280 37.267 38.487 0.099 0.000 1.043 71 N HN 0.263 nan 8.380 nan 0.000 0.553 72 Y N -2.398 117.905 120.300 0.006 0.000 3.168 72 Y HA -0.234 4.356 4.550 0.066 0.000 0.207 72 Y C -0.195 175.695 175.900 -0.016 0.000 1.280 72 Y CA 0.687 58.776 58.100 -0.018 0.000 1.235 72 Y CB -1.421 37.028 38.460 -0.020 0.000 1.370 72 Y HN 0.310 nan 8.280 nan 0.000 0.537 73 L N -0.132 121.119 121.223 0.046 0.000 2.455 73 L HA 0.368 4.748 4.340 0.067 0.000 0.264 73 L C 0.096 176.952 176.870 -0.025 0.000 0.968 73 L CA -1.175 53.658 54.840 -0.011 0.000 0.827 73 L CB 2.262 44.227 42.059 -0.156 0.000 1.317 73 L HN 0.028 nan 8.230 nan 0.000 0.407 74 K N 2.388 122.784 120.400 -0.006 0.000 2.412 74 K HA 0.072 4.433 4.320 0.067 0.000 0.281 74 K C 0.013 176.604 176.600 -0.016 0.000 1.027 74 K CA -0.187 56.097 56.287 -0.005 0.000 0.989 74 K CB 0.734 33.238 32.500 0.007 0.000 0.935 74 K HN 0.545 nan 8.250 nan 0.000 0.475 75 E N 2.492 122.686 120.200 -0.010 0.000 2.480 75 E HA -0.030 4.361 4.350 0.067 0.000 0.258 75 E C 0.445 177.051 176.600 0.009 0.000 0.984 75 E CA 1.031 57.430 56.400 -0.001 0.000 0.930 75 E CB 0.078 29.779 29.700 0.002 0.000 0.936 75 E HN 0.862 nan 8.360 nan 0.000 0.466 76 G N 4.376 113.188 108.800 0.021 0.000 2.225 76 G HA2 -0.298 3.702 3.960 0.067 0.000 0.267 76 G HA3 -0.298 3.702 3.960 0.067 0.000 0.267 76 G C -0.015 174.901 174.900 0.025 0.000 1.024 76 G CA 0.360 45.478 45.100 0.031 0.000 0.784 76 G HN 0.717 nan 8.290 nan 0.000 0.507 77 D N 0.735 121.144 120.400 0.016 0.000 2.412 77 D HA 0.233 4.914 4.640 0.067 0.000 0.257 77 D C 2.018 178.336 176.300 0.030 0.000 1.217 77 D CA 0.784 54.795 54.000 0.018 0.000 0.897 77 D CB 0.539 41.345 40.800 0.010 0.000 1.132 77 D HN 0.378 nan 8.370 nan 0.000 0.493 78 T N 1.558 116.130 114.554 0.031 0.000 3.113 78 T HA -0.032 4.358 4.350 0.067 0.000 0.263 78 T C 1.593 176.318 174.700 0.042 0.000 1.143 78 T CA 0.518 62.640 62.100 0.037 0.000 1.090 78 T CB 0.041 68.928 68.868 0.031 0.000 0.922 78 T HN 0.373 nan 8.240 nan 0.000 0.521 79 R N 0.559 121.085 120.500 0.043 0.000 2.200 79 R HA 0.219 4.599 4.340 0.067 0.000 0.208 79 R C 0.242 176.581 176.300 0.065 0.000 1.033 79 R CA 0.052 56.184 56.100 0.052 0.000 1.000 79 R CB -0.054 30.274 30.300 0.048 0.000 0.906 79 R HN 0.288 nan 8.270 nan 0.000 0.462 80 V N 2.211 122.159 119.914 0.056 0.000 2.439 80 V HA 0.007 4.167 4.120 0.067 0.000 0.271 80 V C 1.433 177.553 176.094 0.044 0.000 1.040 80 V CA 0.338 62.667 62.300 0.048 0.000 1.002 80 V CB 0.954 32.794 31.823 0.028 0.000 1.000 80 V HN 0.207 nan 8.190 nan 0.000 0.477 81 I N 3.823 124.395 120.570 0.003 0.000 2.406 81 I HA 0.201 4.411 4.170 0.067 0.000 0.249 81 I C 1.065 177.149 176.117 -0.055 0.000 1.122 81 I CA 1.198 62.478 61.300 -0.034 0.000 1.431 81 I CB 0.127 38.065 38.000 -0.104 0.000 1.087 81 I HN 0.725 nan 8.210 nan 0.000 0.424 82 A N -0.151 122.623 122.820 -0.076 0.000 2.608 82 A HA 0.644 5.004 4.320 0.067 0.000 0.292 82 A C -1.224 176.440 177.584 0.134 0.000 1.066 82 A CA -0.561 51.478 52.037 0.004 0.000 0.676 82 A CB 1.024 19.945 19.000 -0.133 0.000 1.277 82 A HN 0.340 nan 8.150 nan 0.000 0.413 83 H N -0.756 118.374 119.070 0.100 0.000 3.042 83 H HA 0.765 5.359 4.556 0.065 0.000 0.346 83 H C -0.632 174.807 175.328 0.184 0.000 1.294 83 H CA 0.038 56.169 56.048 0.137 0.000 1.141 83 H CB 0.926 30.715 29.762 0.044 0.000 1.872 83 H HN 1.018 nan 8.280 nan 0.000 0.541 84 T N -1.154 113.571 114.554 0.284 0.000 2.884 84 T HA 0.410 4.801 4.350 0.067 0.000 0.277 84 T C 0.409 175.278 174.700 0.282 0.000 0.976 84 T CA -0.953 61.256 62.100 0.182 0.000 0.956 84 T CB 1.632 70.623 68.868 0.205 0.000 1.113 84 T HN 0.802 nan 8.240 nan 0.000 0.554 85 K N -0.129 120.391 120.400 0.200 0.000 2.127 85 K HA 0.415 4.775 4.320 0.067 0.000 0.240 85 K C -0.192 176.542 176.600 0.223 0.000 1.024 85 K CA -0.979 55.436 56.287 0.214 0.000 0.918 85 K CB 0.407 32.991 32.500 0.140 0.000 1.108 85 K HN 0.413 nan 8.250 nan 0.000 0.485 86 I N 2.457 123.155 120.570 0.214 0.000 2.471 86 I HA 0.139 4.349 4.170 0.067 0.000 0.286 86 I C 0.435 176.663 176.117 0.185 0.000 1.079 86 I CA -0.268 61.175 61.300 0.239 0.000 1.398 86 I CB 0.065 38.233 38.000 0.280 0.000 1.403 86 I HN 0.634 nan 8.210 nan 0.000 0.530 87 I N 3.011 123.699 120.570 0.197 0.000 2.740 87 I HA 0.879 5.090 4.170 0.067 0.000 0.303 87 I C 0.239 176.450 176.117 0.156 0.000 1.044 87 I CA -0.669 60.728 61.300 0.162 0.000 1.064 87 I CB 2.070 40.181 38.000 0.184 0.000 1.249 87 I HN 0.470 nan 8.210 nan 0.000 0.433 88 G N 2.126 110.943 108.800 0.028 0.000 2.601 88 G HA2 0.692 4.692 3.960 0.067 0.000 0.317 88 G HA3 0.692 4.692 3.960 0.067 0.000 0.317 88 G C -0.508 174.129 174.900 -0.439 0.000 1.246 88 G CA -0.793 44.208 45.100 -0.164 0.000 1.012 88 G HN 1.033 nan 8.290 nan 0.000 0.494 89 A N -1.397 120.942 122.820 -0.801 0.000 2.531 89 A HA 0.490 4.850 4.320 0.067 0.000 0.236 89 A C 1.657 179.108 177.584 -0.222 0.000 1.062 89 A CA 1.393 53.043 52.037 -0.645 0.000 0.760 89 A CB -0.445 18.310 19.000 -0.409 0.000 0.995 89 A HN 2.608 nan 8.150 nan 0.000 0.501 90 G N 1.241 109.980 108.800 -0.102 0.000 2.184 90 G HA2 -0.222 3.779 3.960 0.067 0.000 0.264 90 G HA3 -0.222 3.779 3.960 0.067 0.000 0.264 90 G C 0.063 174.956 174.900 -0.012 0.000 0.975 90 G CA 0.855 45.935 45.100 -0.034 0.000 0.642 90 G HN 0.919 nan 8.290 nan 0.000 0.536 91 E N -0.205 119.993 120.200 -0.004 0.000 2.285 91 E HA 0.731 5.121 4.350 0.067 0.000 0.254 91 E C 0.179 176.815 176.600 0.060 0.000 1.011 91 E CA -0.632 55.782 56.400 0.023 0.000 0.873 91 E CB 1.212 30.925 29.700 0.021 0.000 1.229 91 E HN 0.526 nan 8.360 nan 0.000 0.422 92 K N 0.171 120.602 120.400 0.052 0.000 2.575 92 K HA 0.629 4.990 4.320 0.067 0.000 0.279 92 K C -1.853 174.771 176.600 0.040 0.000 0.969 92 K CA -0.875 55.444 56.287 0.053 0.000 0.868 92 K CB 2.114 34.630 32.500 0.027 0.000 1.457 92 K HN 0.364 nan 8.250 nan 0.000 0.426 93 D N -0.353 120.067 120.400 0.033 0.000 2.654 93 D HA 0.475 5.155 4.640 0.067 0.000 0.231 93 D C -1.611 174.680 176.300 -0.014 0.000 1.239 93 D CA -0.183 53.830 54.000 0.021 0.000 0.790 93 D CB 2.705 43.537 40.800 0.055 0.000 1.480 93 D HN 0.578 nan 8.370 nan 0.000 0.442 94 S N 0.136 115.816 115.700 -0.032 0.000 2.599 94 S HA 0.811 5.322 4.470 0.067 0.000 0.294 94 S C -1.442 173.131 174.600 -0.044 0.000 1.094 94 S CA -0.724 57.433 58.200 -0.071 0.000 0.931 94 S CB 2.018 65.163 63.200 -0.092 0.000 1.093 94 S HN 0.387 nan 8.310 nan 0.000 0.488 95 V N 1.852 121.742 119.914 -0.041 0.000 2.808 95 V HA 0.702 4.863 4.120 0.067 0.000 0.308 95 V C -1.205 174.937 176.094 0.080 0.000 1.099 95 V CA -0.152 62.170 62.300 0.037 0.000 0.920 95 V CB 2.273 34.156 31.823 0.099 0.000 1.014 95 V HN 0.943 nan 8.190 nan 0.000 0.425 96 T N 7.499 122.098 114.554 0.076 0.000 2.807 96 T HA 0.792 5.183 4.350 0.067 0.000 0.279 96 T C -0.908 173.869 174.700 0.129 0.000 0.993 96 T CA -0.131 61.968 62.100 -0.002 0.000 0.970 96 T CB 0.976 69.801 68.868 -0.072 0.000 0.950 96 T HN 0.714 nan 8.240 nan 0.000 0.441 97 F N -0.368 119.616 119.950 0.057 0.000 2.626 97 F HA 0.693 5.243 4.527 0.038 0.000 0.311 97 F C -0.710 175.127 175.800 0.062 0.000 1.088 97 F CA -1.675 56.362 58.000 0.061 0.000 0.949 97 F CB 0.742 39.792 39.000 0.083 0.000 1.322 97 F HN 0.308 nan 8.300 nan 0.000 0.461 98 D N 1.322 121.836 120.400 0.190 0.000 2.358 98 D HA 0.177 4.858 4.640 0.067 0.000 0.258 98 D C 0.914 177.306 176.300 0.152 0.000 1.223 98 D CA 0.068 54.130 54.000 0.103 0.000 0.886 98 D CB 1.617 42.473 40.800 0.094 0.000 1.120 98 D HN 0.444 nan 8.370 nan 0.000 0.482 99 V N 3.326 123.266 119.914 0.044 0.000 2.594 99 V HA -0.212 3.948 4.120 0.067 0.000 0.253 99 V C 2.225 178.339 176.094 0.034 0.000 1.069 99 V CA 2.032 64.353 62.300 0.034 0.000 1.082 99 V CB -0.669 31.133 31.823 -0.034 0.000 0.680 99 V HN 0.736 nan 8.190 nan 0.000 0.469 100 S N -0.615 115.106 115.700 0.034 0.000 2.603 100 S HA -0.065 4.445 4.470 0.067 0.000 0.229 100 S C 1.591 176.213 174.600 0.037 0.000 0.972 100 S CA 0.521 58.738 58.200 0.029 0.000 0.935 100 S CB -0.435 62.781 63.200 0.027 0.000 0.769 100 S HN 0.612 nan 8.310 nan 0.000 0.536 101 K N 0.658 121.087 120.400 0.049 0.000 2.504 101 K HA 0.205 4.565 4.320 0.067 0.000 0.195 101 K C -0.063 176.529 176.600 -0.014 0.000 1.036 101 K CA 0.368 56.678 56.287 0.038 0.000 0.984 101 K CB -0.154 32.378 32.500 0.053 0.000 0.788 101 K HN 0.444 nan 8.250 nan 0.000 0.488 102 L N 1.760 122.942 121.223 -0.068 0.000 2.270 102 L HA 0.308 4.688 4.340 0.067 0.000 0.286 102 L C -0.088 176.802 176.870 0.033 0.000 1.059 102 L CA -0.745 53.977 54.840 -0.197 0.000 0.839 102 L CB 1.015 42.865 42.059 -0.349 0.000 1.221 102 L HN 0.001 nan 8.230 nan 0.000 0.431 103 A N 2.934 125.865 122.820 0.184 0.000 2.279 103 A HA 0.796 5.157 4.320 0.067 0.000 0.303 103 A C 0.272 177.961 177.584 0.174 0.000 1.108 103 A CA -0.429 51.703 52.037 0.159 0.000 0.830 103 A CB 1.032 20.113 19.000 0.136 0.000 1.106 103 A HN 0.728 nan 8.150 nan 0.000 0.493 104 A N -0.191 122.691 122.820 0.102 0.000 2.450 104 A HA 0.530 4.890 4.320 0.067 0.000 0.255 104 A C 1.381 178.998 177.584 0.056 0.000 1.096 104 A CA 0.766 52.850 52.037 0.078 0.000 0.778 104 A CB -0.544 18.486 19.000 0.051 0.000 1.031 104 A HN 2.670 nan 8.150 nan 0.000 0.494 105 G N 0.955 109.781 108.800 0.043 0.000 2.424 105 G HA2 -0.159 3.841 3.960 0.067 0.000 0.207 105 G HA3 -0.159 3.841 3.960 0.067 0.000 0.207 105 G C 0.766 175.650 174.900 -0.027 0.000 1.061 105 G CA 0.602 45.707 45.100 0.009 0.000 0.657 105 G HN 1.734 nan 8.290 nan 0.000 0.508 106 T N 1.591 116.115 114.554 -0.050 0.000 2.909 106 T HA 0.535 4.926 4.350 0.067 0.000 0.289 106 T C -0.851 173.647 174.700 -0.336 0.000 1.005 106 T CA 0.108 62.074 62.100 -0.223 0.000 1.084 106 T CB 1.094 69.782 68.868 -0.300 0.000 0.975 106 T HN 0.130 nan 8.240 nan 0.000 0.509 107 D N 2.842 123.014 120.400 -0.380 0.000 2.225 107 D HA 0.386 5.067 4.640 0.067 0.000 0.248 107 D C -0.813 175.212 176.300 -0.459 0.000 1.096 107 D CA 0.261 54.096 54.000 -0.274 0.000 0.863 107 D CB 0.601 41.313 40.800 -0.146 0.000 1.156 107 D HN 0.501 nan 8.370 nan 0.000 0.450 108 Y N 0.297 120.607 120.300 0.016 0.000 2.549 108 Y HA 0.685 5.272 4.550 0.062 0.000 0.339 108 Y C 0.311 176.232 175.900 0.034 0.000 1.053 108 Y CA -1.043 57.070 58.100 0.022 0.000 1.105 108 Y CB 1.860 40.336 38.460 0.026 0.000 1.258 108 Y HN 0.395 nan 8.280 nan 0.000 0.478 109 A N 1.744 124.687 122.820 0.206 0.000 2.556 109 A HA 0.849 5.209 4.320 0.067 0.000 0.294 109 A C -1.744 175.936 177.584 0.160 0.000 1.091 109 A CA -0.673 51.442 52.037 0.130 0.000 0.704 109 A CB 0.995 20.021 19.000 0.044 0.000 1.300 109 A HN 0.667 nan 8.150 nan 0.000 0.406 110 F N -0.481 119.448 119.950 -0.034 0.000 2.579 110 F HA 0.971 5.559 4.527 0.101 0.000 0.324 110 F C -0.841 174.979 175.800 0.032 0.000 1.058 110 F CA -1.588 56.213 58.000 -0.332 0.000 0.944 110 F CB 1.358 39.904 39.000 -0.758 0.000 1.245 110 F HN 0.794 nan 8.300 nan 0.000 0.477 111 F N -0.368 119.552 119.950 -0.050 0.000 2.807 111 F HA 0.558 5.122 4.527 0.062 0.000 0.316 111 F C -1.678 174.322 175.800 0.334 0.000 1.162 111 F CA -2.076 56.014 58.000 0.150 0.000 0.910 111 F CB 0.416 39.424 39.000 0.012 0.000 1.314 111 F HN 0.871 nan 8.300 nan 0.000 0.454 112 C N 1.919 121.507 119.300 0.480 0.000 2.295 112 C HA 0.662 5.162 4.460 0.067 0.000 0.331 112 C C 1.271 176.479 174.990 0.363 0.000 1.280 112 C CA 0.405 59.640 59.018 0.362 0.000 1.746 112 C CB 0.211 28.110 27.740 0.266 0.000 2.328 112 C HN 1.021 nan 8.230 nan 0.000 0.521 113 S N 4.278 120.147 115.700 0.282 0.000 2.634 113 S HA 0.147 4.658 4.470 0.067 0.000 0.221 113 S C 0.090 174.743 174.600 0.088 0.000 0.952 113 S CA -0.322 58.041 58.200 0.272 0.000 0.930 113 S CB -0.396 62.965 63.200 0.268 0.000 0.780 113 S HN 0.776 nan 8.310 nan 0.000 0.498 114 F N 4.811 124.679 119.950 -0.137 0.000 2.538 114 F HA 0.284 4.851 4.527 0.067 0.000 0.371 114 F C -2.108 173.344 175.800 -0.580 0.000 1.087 114 F CA -2.291 55.381 58.000 -0.547 0.000 1.250 114 F CB 0.339 38.956 39.000 -0.638 0.000 1.110 114 F HN 0.049 nan 8.300 nan 0.000 0.570 115 P HA -0.003 nan 4.420 nan 0.000 0.255 115 P C 0.581 177.811 177.300 -0.117 0.000 1.161 115 P CA 1.584 64.411 63.100 -0.455 0.000 0.768 115 P CB 0.083 31.429 31.700 -0.591 0.000 0.746 116 G N 2.728 111.527 108.800 -0.001 0.000 2.199 116 G HA2 -0.309 3.691 3.960 0.067 0.000 0.254 116 G HA3 -0.309 3.691 3.960 0.067 0.000 0.254 116 G C 0.984 176.041 174.900 0.262 0.000 0.982 116 G CA 0.299 45.471 45.100 0.119 0.000 0.632 116 G HN 0.691 nan 8.290 nan 0.000 0.529 117 H N -0.507 118.612 119.070 0.083 0.000 2.482 117 H HA 0.261 4.856 4.556 0.065 0.000 0.286 117 H C 2.632 177.979 175.328 0.030 0.000 1.017 117 H CA 0.540 56.628 56.048 0.066 0.000 1.322 117 H CB 0.351 30.183 29.762 0.116 0.000 1.426 117 H HN 0.435 nan 8.280 nan 0.000 0.546 118 I N 1.829 122.500 120.570 0.169 0.000 2.502 118 I HA -0.283 3.927 4.170 0.067 0.000 0.258 118 I C 2.223 178.357 176.117 0.029 0.000 1.172 118 I CA 1.009 62.369 61.300 0.100 0.000 1.430 118 I CB -0.012 38.022 38.000 0.056 0.000 1.086 118 I HN 0.240 nan 8.210 nan 0.000 0.440 119 S N 0.220 115.931 115.700 0.018 0.000 2.399 119 S HA -0.157 4.354 4.470 0.067 0.000 0.231 119 S C 1.756 176.345 174.600 -0.017 0.000 1.022 119 S CA 1.121 59.316 58.200 -0.008 0.000 0.983 119 S CB -0.173 63.024 63.200 -0.005 0.000 0.803 119 S HN 0.428 nan 8.310 nan 0.000 0.480 120 M N -0.123 119.462 119.600 -0.025 0.000 2.449 120 M HA 0.410 4.930 4.480 0.067 0.000 0.262 120 M C 0.371 176.645 176.300 -0.043 0.000 1.152 120 M CA 0.578 55.851 55.300 -0.045 0.000 1.104 120 M CB -0.290 32.260 32.600 -0.083 0.000 1.416 120 M HN 0.318 nan 8.290 nan 0.000 0.519 121 M N 2.579 122.153 119.600 -0.044 0.000 2.901 121 M HA 0.259 4.779 4.480 0.067 0.000 0.294 121 M C -0.479 175.946 176.300 0.209 0.000 1.255 121 M CA -0.054 55.222 55.300 -0.039 0.000 1.274 121 M CB 0.112 32.483 32.600 -0.381 0.000 1.173 121 M HN 0.026 nan 8.290 nan 0.000 0.525 122 K N -0.065 120.404 120.400 0.116 0.000 2.579 122 K HA 0.956 5.316 4.320 0.067 0.000 0.284 122 K C -0.828 175.487 176.600 -0.476 0.000 0.990 122 K CA -1.076 55.140 56.287 -0.119 0.000 0.880 122 K CB 2.172 34.629 32.500 -0.071 0.000 1.488 122 K HN 0.364 nan 8.250 nan 0.000 0.425 123 G N 0.035 108.257 108.800 -0.963 0.000 2.490 123 G HA2 0.504 4.504 3.960 0.067 0.000 0.308 123 G HA3 0.504 4.504 3.960 0.067 0.000 0.308 123 G C -1.397 173.251 174.900 -0.421 0.000 1.286 123 G CA -0.339 44.334 45.100 -0.712 0.000 0.825 123 G HN 0.863 nan 8.290 nan 0.000 0.479 124 T N -2.316 112.235 114.554 -0.005 0.000 2.918 124 T HA 0.732 5.122 4.350 0.067 0.000 0.286 124 T C -0.838 174.066 174.700 0.339 0.000 1.026 124 T CA -0.758 61.428 62.100 0.145 0.000 1.031 124 T CB 1.936 70.862 68.868 0.097 0.000 1.046 124 T HN 0.814 nan 8.240 nan 0.000 0.479 125 V N 2.057 122.147 119.914 0.294 0.000 2.487 125 V HA 0.647 4.807 4.120 0.067 0.000 0.298 125 V C -0.170 176.033 176.094 0.181 0.000 1.028 125 V CA -0.595 61.854 62.300 0.249 0.000 0.860 125 V CB 1.943 33.906 31.823 0.234 0.000 0.991 125 V HN 1.198 nan 8.190 nan 0.000 0.427 126 T N 3.597 118.218 114.554 0.112 0.000 2.893 126 T HA 0.564 4.954 4.350 0.067 0.000 0.293 126 T C -0.564 174.154 174.700 0.030 0.000 1.027 126 T CA -0.482 61.675 62.100 0.094 0.000 0.988 126 T CB 1.998 70.915 68.868 0.081 0.000 1.043 126 T HN 0.304 nan 8.240 nan 0.000 0.461 127 V N 3.411 123.341 119.914 0.028 0.000 2.439 127 V HA 0.617 4.777 4.120 0.067 0.000 0.282 127 V C 0.238 176.335 176.094 0.004 0.000 1.039 127 V CA -0.273 62.017 62.300 -0.016 0.000 0.913 127 V CB 1.310 33.123 31.823 -0.016 0.000 0.983 127 V HN 0.775 nan 8.190 nan 0.000 0.460 128 K N 0.000 120.395 120.400 -0.008 0.000 2.780 128 K HA 0.000 4.360 4.320 0.067 0.000 0.191 128 K CA 0.000 56.290 56.287 0.005 0.000 0.838 128 K CB 0.000 32.506 32.500 0.010 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543