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 3hpg_1_E DATA FIRST_RESID 2 DATA SEQUENCE VENIPLAEEE HNKWHQDAVS LHLEFGIPRT AAEDIVQQCD VCQENKMPXX DATA SEQUENCE XXXXXXXGID HWQVDYTHYE DKIILVWVET NSGLIYAERV KGETGQEFRV DATA SEQUENCE QTMKWYAMFA PKSLQSDNGP AFVAESTQLL MKYLGIEHTT XXXXXXXXXA DATA SEQUENCE LVERTHQTLK NTLEKLIPMF NAFESALAGT LITLNIKRKG GLGTSPMDIF DATA SEQUENCE IFNKEQQRIQ Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.115 176.094 0.035 0.000 1.182 2 V CA 0.000 62.328 62.300 0.047 0.000 1.235 2 V CB 0.000 31.846 31.823 0.038 0.000 1.184 3 E N 1.053 121.271 120.200 0.031 0.000 2.382 3 E HA 0.175 4.524 4.350 -0.002 0.000 0.190 3 E C 0.919 177.530 176.600 0.019 0.000 1.125 3 E CA 0.864 57.276 56.400 0.021 0.000 0.929 3 E CB -0.619 29.093 29.700 0.019 0.000 1.053 3 E HN 0.708 nan 8.360 nan 0.000 0.475 4 N N -0.773 117.943 118.700 0.027 0.000 2.171 4 N HA 0.245 4.984 4.740 -0.002 0.000 0.212 4 N C 1.346 176.838 175.510 -0.030 0.000 1.184 4 N CA -0.191 52.874 53.050 0.025 0.000 0.888 4 N CB 0.256 38.800 38.487 0.095 0.000 1.038 4 N HN 0.463 nan 8.380 nan 0.000 0.517 5 I N 1.382 121.937 120.570 -0.024 0.000 2.208 5 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 5 I C -0.770 175.290 176.117 -0.095 0.000 1.097 5 I CA 1.324 62.594 61.300 -0.051 0.000 1.363 5 I CB -1.103 36.883 38.000 -0.023 0.000 1.051 5 I HN 0.034 nan 8.210 nan 0.000 0.413 6 P HA -0.109 nan 4.420 nan 0.000 0.222 6 P C 1.966 179.191 177.300 -0.125 0.000 1.153 6 P CA 1.070 64.119 63.100 -0.084 0.000 0.798 6 P CB 0.088 31.756 31.700 -0.054 0.000 0.796 7 L N -0.305 120.826 121.223 -0.153 0.000 1.976 7 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 7 L C 2.307 178.896 176.870 -0.470 0.000 1.071 7 L CA 1.926 56.630 54.840 -0.226 0.000 0.746 7 L CB -0.947 41.014 42.059 -0.163 0.000 0.890 7 L HN -0.059 nan 8.230 nan 0.000 0.432 8 A N -0.426 121.976 122.820 -0.696 0.000 1.917 8 A HA -0.337 3.981 4.320 -0.002 0.000 0.219 8 A C 2.194 179.550 177.584 -0.380 0.000 1.182 8 A CA 2.237 53.705 52.037 -0.949 0.000 0.633 8 A CB -0.783 17.892 19.000 -0.542 0.000 0.819 8 A HN 0.666 nan 8.150 nan 0.000 0.448 9 E N -0.602 119.464 120.200 -0.224 0.000 2.106 9 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 9 E C 2.014 178.568 176.600 -0.077 0.000 0.984 9 E CA 1.304 57.636 56.400 -0.114 0.000 0.806 9 E CB -0.132 29.509 29.700 -0.098 0.000 0.750 9 E HN 0.779 nan 8.360 nan 0.000 0.458 10 E N 0.116 120.243 120.200 -0.121 0.000 2.047 10 E HA -0.217 4.131 4.350 -0.002 0.000 0.191 10 E C 1.891 178.426 176.600 -0.109 0.000 0.987 10 E CA 1.220 57.559 56.400 -0.102 0.000 0.799 10 E CB 0.071 29.712 29.700 -0.098 0.000 0.752 10 E HN 0.073 nan 8.360 nan 0.000 0.449 11 E N -0.778 119.358 120.200 -0.107 0.000 2.208 11 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 11 E C 1.616 178.229 176.600 0.023 0.000 0.988 11 E CA 1.096 57.496 56.400 0.000 0.000 0.828 11 E CB -0.124 29.664 29.700 0.147 0.000 0.763 11 E HN 0.400 nan 8.360 nan 0.000 0.478 12 H N -0.064 118.954 119.070 -0.088 0.000 2.326 12 H HA -0.007 4.547 4.556 -0.002 0.000 0.301 12 H C 1.518 176.643 175.328 -0.338 0.000 1.081 12 H CA 1.891 57.887 56.048 -0.087 0.000 1.334 12 H CB -0.000 29.741 29.762 -0.034 0.000 1.385 12 H HN 0.074 nan 8.280 nan 0.000 0.504 13 N N 0.494 119.091 118.700 -0.172 0.000 2.417 13 N HA -0.131 4.608 4.740 -0.002 0.000 0.187 13 N C 1.381 176.540 175.510 -0.586 0.000 1.027 13 N CA 1.195 54.050 53.050 -0.324 0.000 0.891 13 N CB -0.079 38.340 38.487 -0.114 0.000 0.956 13 N HN 0.525 nan 8.380 nan 0.000 0.442 14 K N -1.476 118.551 120.400 -0.621 0.000 2.128 14 K HA 0.033 4.352 4.320 -0.002 0.000 0.202 14 K C 1.381 177.404 176.600 -0.962 0.000 1.050 14 K CA 0.879 56.634 56.287 -0.887 0.000 0.966 14 K CB 0.086 31.886 32.500 -1.167 0.000 0.759 14 K HN 0.249 nan 8.250 nan 0.000 0.454 15 W N -1.170 119.922 121.300 -0.346 0.000 2.904 15 W HA 0.177 4.835 4.660 -0.002 0.000 0.265 15 W C -0.382 176.015 176.519 -0.203 0.000 1.138 15 W CA -0.527 56.702 57.345 -0.193 0.000 1.455 15 W CB 0.707 30.114 29.460 -0.087 0.000 0.924 15 W HN 0.053 nan 8.180 nan 0.000 0.619 16 H N 1.226 120.157 119.070 -0.232 0.000 2.904 16 H HA -0.139 4.415 4.556 -0.002 0.000 0.333 16 H C -0.264 174.962 175.328 -0.170 0.000 1.271 16 H CA 0.784 56.501 56.048 -0.552 0.000 1.183 16 H CB -1.966 27.644 29.762 -0.254 0.000 1.519 16 H HN 0.298 nan 8.280 nan 0.000 0.441 17 Q N 0.529 120.358 119.800 0.049 0.000 2.396 17 Q HA 0.223 4.562 4.340 -0.002 0.000 0.221 17 Q C 0.712 176.868 176.000 0.259 0.000 1.025 17 Q CA -0.581 55.337 55.803 0.191 0.000 0.946 17 Q CB 0.837 29.704 28.738 0.215 0.000 1.224 17 Q HN 0.220 nan 8.270 nan 0.000 0.539 18 D N -0.216 120.291 120.400 0.179 0.000 2.405 18 D HA -0.099 4.539 4.640 -0.002 0.000 0.232 18 D C 0.607 177.015 176.300 0.181 0.000 1.240 18 D CA 0.673 54.767 54.000 0.155 0.000 0.881 18 D CB 0.558 41.422 40.800 0.107 0.000 1.222 18 D HN 0.686 nan 8.370 nan 0.000 0.482 19 A N 1.431 124.331 122.820 0.133 0.000 1.969 19 A HA -0.109 4.209 4.320 -0.002 0.000 0.218 19 A C 2.236 179.900 177.584 0.133 0.000 1.169 19 A CA 0.975 53.079 52.037 0.112 0.000 0.635 19 A CB -0.354 18.684 19.000 0.063 0.000 0.810 19 A HN 0.411 nan 8.150 nan 0.000 0.445 20 V N -0.351 119.632 119.914 0.114 0.000 2.453 20 V HA -0.163 3.956 4.120 -0.002 0.000 0.247 20 V C 2.696 178.876 176.094 0.143 0.000 1.048 20 V CA 2.144 64.522 62.300 0.130 0.000 1.049 20 V CB -0.626 31.243 31.823 0.078 0.000 0.672 20 V HN 0.530 nan 8.190 nan 0.000 0.457 21 S N 0.024 115.796 115.700 0.121 0.000 2.368 21 S HA -0.035 4.434 4.470 -0.002 0.000 0.224 21 S C 1.929 176.610 174.600 0.135 0.000 1.029 21 S CA 1.215 59.471 58.200 0.093 0.000 0.988 21 S CB -0.281 62.972 63.200 0.090 0.000 0.838 21 S HN 0.440 nan 8.310 nan 0.000 0.462 22 L N 0.671 122.035 121.223 0.236 0.000 2.042 22 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 22 L C 2.552 179.625 176.870 0.338 0.000 1.076 22 L CA 1.767 56.828 54.840 0.368 0.000 0.749 22 L CB -0.649 41.596 42.059 0.309 0.000 0.893 22 L HN 0.412 nan 8.230 nan 0.000 0.432 23 H N 0.416 119.571 119.070 0.141 0.000 2.321 23 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 23 H C 2.066 177.430 175.328 0.060 0.000 1.087 23 H CA 1.707 57.812 56.048 0.095 0.000 1.319 23 H CB -0.170 29.625 29.762 0.055 0.000 1.379 23 H HN 0.169 nan 8.280 nan 0.000 0.501 24 L N -0.277 120.855 121.223 -0.152 0.000 2.376 24 L HA -0.006 4.333 4.340 -0.002 0.000 0.219 24 L C 2.422 179.156 176.870 -0.227 0.000 1.133 24 L CA 1.319 55.998 54.840 -0.269 0.000 0.816 24 L CB -0.122 41.856 42.059 -0.135 0.000 0.933 24 L HN 0.441 nan 8.230 nan 0.000 0.449 25 E N -0.372 119.691 120.200 -0.228 0.000 2.201 25 E HA -0.024 4.325 4.350 -0.002 0.000 0.193 25 E C 1.339 177.618 176.600 -0.536 0.000 0.957 25 E CA 0.392 56.522 56.400 -0.451 0.000 0.858 25 E CB 0.268 29.556 29.700 -0.686 0.000 0.816 25 E HN 0.396 nan 8.360 nan 0.000 0.475 26 F N -0.302 119.640 119.950 -0.013 0.000 2.653 26 F HA 0.378 4.904 4.527 -0.002 0.000 0.304 26 F C 1.274 177.070 175.800 -0.006 0.000 1.092 26 F CA 0.283 58.284 58.000 0.002 0.000 1.279 26 F CB 1.099 40.117 39.000 0.029 0.000 1.044 26 F HN 0.109 nan 8.300 nan 0.000 0.564 27 G N 2.406 111.244 108.800 0.064 0.000 2.296 27 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.282 27 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.282 27 G C 0.437 175.415 174.900 0.131 0.000 1.014 27 G CA 0.607 45.722 45.100 0.025 0.000 0.812 27 G HN 0.597 nan 8.290 nan 0.000 0.508 28 I N -2.388 118.304 120.570 0.203 0.000 2.662 28 I HA 0.598 4.766 4.170 -0.002 0.000 0.291 28 I C -1.910 174.358 176.117 0.252 0.000 1.046 28 I CA -2.740 58.671 61.300 0.186 0.000 1.361 28 I CB 0.805 38.891 38.000 0.144 0.000 1.429 28 I HN -0.147 nan 8.210 nan 0.000 0.558 29 P HA 0.020 nan 4.420 nan 0.000 0.264 29 P C 0.085 177.383 177.300 -0.004 0.000 1.193 29 P CA -0.060 63.083 63.100 0.070 0.000 0.763 29 P CB 0.464 32.184 31.700 0.033 0.000 0.810 30 R N 1.945 122.321 120.500 -0.207 0.000 2.293 30 R HA -0.117 4.222 4.340 -0.002 0.000 0.219 30 R C 1.240 177.483 176.300 -0.097 0.000 1.091 30 R CA 1.883 57.827 56.100 -0.261 0.000 1.004 30 R CB -1.354 28.621 30.300 -0.543 0.000 0.865 30 R HN 0.449 nan 8.270 nan 0.000 0.469 31 T N -2.258 112.259 114.554 -0.062 0.000 2.942 31 T HA 0.165 4.514 4.350 -0.002 0.000 0.265 31 T C 2.140 176.832 174.700 -0.014 0.000 1.062 31 T CA 0.561 62.645 62.100 -0.028 0.000 1.139 31 T CB 0.058 68.914 68.868 -0.020 0.000 0.883 31 T HN 0.318 nan 8.240 nan 0.000 0.468 32 A N 1.622 124.439 122.820 -0.005 0.000 1.930 32 A HA 0.458 4.776 4.320 -0.002 0.000 0.217 32 A C 2.762 180.345 177.584 -0.001 0.000 1.175 32 A CA 1.546 53.583 52.037 -0.001 0.000 0.627 32 A CB -1.263 17.745 19.000 0.013 0.000 0.815 32 A HN 0.722 nan 8.150 nan 0.000 0.443 33 A N -0.209 122.624 122.820 0.021 0.000 1.897 33 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 33 A C 1.858 179.445 177.584 0.006 0.000 1.181 33 A CA 1.578 53.637 52.037 0.037 0.000 0.620 33 A CB -0.489 18.575 19.000 0.107 0.000 0.821 33 A HN 0.565 nan 8.150 nan 0.000 0.443 34 E N -0.221 119.979 120.200 0.001 0.000 2.265 34 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 34 E C 1.184 177.772 176.600 -0.020 0.000 0.996 34 E CA 1.015 57.413 56.400 -0.003 0.000 0.832 34 E CB -0.022 29.679 29.700 0.002 0.000 0.756 34 E HN 0.519 nan 8.360 nan 0.000 0.491 35 D N 0.116 120.498 120.400 -0.030 0.000 2.120 35 D HA -0.065 4.574 4.640 -0.002 0.000 0.202 35 D C 1.932 178.187 176.300 -0.075 0.000 0.972 35 D CA 0.649 54.624 54.000 -0.041 0.000 0.837 35 D CB -0.019 40.761 40.800 -0.033 0.000 0.989 35 D HN 0.176 nan 8.370 nan 0.000 0.469 36 I N 0.761 121.266 120.570 -0.108 0.000 2.194 36 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 36 I C 2.367 178.296 176.117 -0.315 0.000 1.093 36 I CA 0.798 61.976 61.300 -0.203 0.000 1.355 36 I CB -0.277 37.582 38.000 -0.234 0.000 1.046 36 I HN -0.087 nan 8.210 nan 0.000 0.413 37 V N -0.118 119.648 119.914 -0.247 0.000 2.453 37 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 37 V C 2.417 178.482 176.094 -0.048 0.000 1.048 37 V CA 1.430 63.635 62.300 -0.159 0.000 1.049 37 V CB -0.638 31.182 31.823 -0.006 0.000 0.672 37 V HN 0.426 nan 8.190 nan 0.000 0.457 38 Q N -0.030 119.746 119.800 -0.040 0.000 2.224 38 Q HA -0.146 4.193 4.340 -0.002 0.000 0.203 38 Q C 2.038 178.028 176.000 -0.017 0.000 0.970 38 Q CA 1.270 57.063 55.803 -0.016 0.000 0.865 38 Q CB -0.081 28.650 28.738 -0.013 0.000 0.922 38 Q HN 0.698 nan 8.270 nan 0.000 0.445 39 Q N -1.182 118.597 119.800 -0.035 0.000 2.360 39 Q HA 0.077 4.415 4.340 -0.002 0.000 0.202 39 Q C 0.141 176.137 176.000 -0.006 0.000 0.915 39 Q CA -0.324 55.465 55.803 -0.023 0.000 0.943 39 Q CB 0.606 29.323 28.738 -0.033 0.000 1.064 39 Q HN 0.110 nan 8.270 nan 0.000 0.511 40 C N 1.864 121.168 119.300 0.007 0.000 2.349 40 C HA 0.106 4.565 4.460 -0.002 0.000 0.348 40 C C 1.333 176.362 174.990 0.065 0.000 1.223 40 C CA -0.718 58.347 59.018 0.080 0.000 1.746 40 C CB -0.243 27.625 27.740 0.212 0.000 2.360 40 C HN 0.514 nan 8.230 nan 0.000 0.533 41 D N 3.131 123.561 120.400 0.050 0.000 2.104 41 D HA -0.140 4.498 4.640 -0.002 0.000 0.194 41 D C 2.086 178.388 176.300 0.003 0.000 0.994 41 D CA 1.389 55.402 54.000 0.022 0.000 0.830 41 D CB 0.050 40.860 40.800 0.018 0.000 0.959 41 D HN 0.569 nan 8.370 nan 0.000 0.452 42 V N 1.289 121.198 119.914 -0.008 0.000 2.252 42 V HA -0.309 3.810 4.120 -0.002 0.000 0.249 42 V C 2.849 178.867 176.094 -0.126 0.000 1.056 42 V CA 1.558 63.793 62.300 -0.109 0.000 1.022 42 V CB -0.824 30.830 31.823 -0.282 0.000 0.641 42 V HN 0.303 nan 8.190 nan 0.000 0.445 43 C N -0.801 118.453 119.300 -0.076 0.000 2.435 43 C HA -0.104 4.355 4.460 -0.002 0.000 0.279 43 C C 2.922 177.913 174.990 0.002 0.000 1.321 43 C CA 0.580 59.586 59.018 -0.020 0.000 1.752 43 C CB -0.963 26.846 27.740 0.115 0.000 1.959 43 C HN 0.584 nan 8.230 nan 0.000 0.500 44 Q N 0.729 120.534 119.800 0.008 0.000 2.046 44 Q HA -0.165 4.173 4.340 -0.002 0.000 0.200 44 Q C 1.929 177.926 176.000 -0.004 0.000 0.975 44 Q CA 1.362 57.169 55.803 0.006 0.000 0.836 44 Q CB -0.631 28.111 28.738 0.008 0.000 0.896 44 Q HN 0.692 nan 8.270 nan 0.000 0.428 45 E N 0.760 120.952 120.200 -0.013 0.000 2.136 45 E HA -0.190 4.159 4.350 -0.002 0.000 0.202 45 E C -0.248 176.342 176.600 -0.016 0.000 1.019 45 E CA 1.209 57.599 56.400 -0.017 0.000 0.819 45 E CB -0.019 29.666 29.700 -0.025 0.000 0.739 45 E HN 0.351 nan 8.360 nan 0.000 0.458 46 N N -0.514 118.173 118.700 -0.022 0.000 2.573 46 N HA 0.269 5.007 4.740 -0.002 0.000 0.262 46 N C -0.926 174.580 175.510 -0.006 0.000 1.029 46 N CA -0.137 52.903 53.050 -0.016 0.000 0.882 46 N CB 1.832 40.303 38.487 -0.026 0.000 1.204 46 N HN -0.033 nan 8.380 nan 0.000 0.519 47 K N -0.056 120.345 120.400 0.001 0.000 2.138 47 K HA 0.856 5.175 4.320 -0.002 0.000 0.263 47 K C 0.100 176.706 176.600 0.010 0.000 0.965 47 K CA -0.507 55.786 56.287 0.009 0.000 0.868 47 K CB 0.910 33.417 32.500 0.011 0.000 1.083 47 K HN 0.550 nan 8.250 nan 0.000 0.443 48 M N 2.995 122.603 119.600 0.014 0.000 3.136 48 M HA 0.336 4.815 4.480 -0.002 0.000 0.240 48 M C -0.800 175.509 176.300 0.014 0.000 1.138 48 M CA -1.541 53.767 55.300 0.013 0.000 0.866 48 M CB -0.859 31.749 32.600 0.014 0.000 1.340 48 M HN 0.868 nan 8.290 nan 0.000 0.539 60 I N 1.219 121.810 120.570 0.035 0.000 2.488 60 I HA 0.418 4.587 4.170 -0.002 0.000 0.299 60 I C 0.357 176.527 176.117 0.088 0.000 0.984 60 I CA -0.486 60.833 61.300 0.033 0.000 1.250 60 I CB 1.320 39.313 38.000 -0.011 0.000 1.389 60 I HN 0.555 nan 8.210 nan 0.000 0.488 61 D N 1.990 122.437 120.400 0.078 0.000 2.737 61 D HA -0.267 4.372 4.640 -0.002 0.000 0.233 61 D C 0.009 176.501 176.300 0.320 0.000 1.155 61 D CA 1.119 55.235 54.000 0.192 0.000 0.667 61 D CB -1.465 39.431 40.800 0.160 0.000 1.060 61 D HN 0.739 nan 8.370 nan 0.000 0.427 62 H N -1.266 117.868 119.070 0.107 0.000 2.511 62 H HA 0.511 5.066 4.556 -0.002 0.000 0.328 62 H C -0.886 174.515 175.328 0.122 0.000 1.044 62 H CA -0.553 55.613 56.048 0.196 0.000 1.212 62 H CB 0.561 30.393 29.762 0.116 0.000 1.428 62 H HN -0.008 nan 8.280 nan 0.000 0.483 63 W N 3.145 124.306 121.300 -0.232 0.000 2.719 63 W HA 0.450 5.109 4.660 -0.002 0.000 0.352 63 W C -0.473 175.880 176.519 -0.276 0.000 1.085 63 W CA -0.741 56.554 57.345 -0.083 0.000 1.187 63 W CB 1.514 31.147 29.460 0.288 0.000 1.417 63 W HN 0.459 nan 8.180 nan 0.000 0.557 64 Q N 1.460 121.317 119.800 0.095 0.000 2.337 64 Q HA 0.606 4.944 4.340 -0.002 0.000 0.266 64 Q C -1.225 174.710 176.000 -0.110 0.000 1.023 64 Q CA -0.633 55.145 55.803 -0.041 0.000 0.829 64 Q CB 2.263 30.997 28.738 -0.005 0.000 1.306 64 Q HN 0.433 nan 8.270 nan 0.000 0.449 65 V N 2.157 121.828 119.914 -0.404 0.000 2.513 65 V HA 0.590 4.709 4.120 -0.002 0.000 0.299 65 V C -0.398 175.371 176.094 -0.543 0.000 1.035 65 V CA -0.746 61.107 62.300 -0.745 0.000 0.889 65 V CB 1.841 32.834 31.823 -1.384 0.000 0.988 65 V HN 0.734 nan 8.190 nan 0.000 0.440 66 D N 0.640 120.824 120.400 -0.361 0.000 2.602 66 D HA 0.429 5.068 4.640 -0.002 0.000 0.236 66 D C -1.666 174.585 176.300 -0.083 0.000 1.209 66 D CA -0.391 53.561 54.000 -0.081 0.000 0.831 66 D CB 2.504 43.306 40.800 0.003 0.000 1.478 66 D HN 0.459 nan 8.370 nan 0.000 0.438 67 Y N 0.342 120.671 120.300 0.048 0.000 2.308 67 Y HA 0.428 4.976 4.550 -0.002 0.000 0.329 67 Y C 0.882 176.764 175.900 -0.030 0.000 1.111 67 Y CA 0.082 58.156 58.100 -0.044 0.000 1.179 67 Y CB 1.863 40.244 38.460 -0.132 0.000 1.201 67 Y HN 0.002 nan 8.280 nan 0.000 0.483 68 T N 2.872 117.497 114.554 0.118 0.000 2.893 68 T HA 0.451 4.800 4.350 -0.002 0.000 0.293 68 T C -1.491 173.245 174.700 0.060 0.000 1.027 68 T CA -0.815 61.389 62.100 0.173 0.000 0.988 68 T CB 0.265 69.338 68.868 0.343 0.000 1.043 68 T HN 0.543 nan 8.240 nan 0.000 0.461 69 H N 2.007 121.163 119.070 0.144 0.000 2.458 69 H HA 0.497 5.052 4.556 -0.002 0.000 0.330 69 H C -1.263 174.174 175.328 0.181 0.000 1.111 69 H CA -0.538 55.584 56.048 0.124 0.000 1.245 69 H CB 0.851 30.641 29.762 0.047 0.000 1.456 69 H HN 0.584 nan 8.280 nan 0.000 0.488 70 Y N 1.922 122.311 120.300 0.149 0.000 2.535 70 Y HA 0.202 4.751 4.550 -0.002 0.000 0.341 70 Y C -0.212 175.718 175.900 0.051 0.000 1.041 70 Y CA -0.623 57.549 58.100 0.120 0.000 1.307 70 Y CB 0.517 39.084 38.460 0.178 0.000 1.095 70 Y HN 0.949 nan 8.280 nan 0.000 0.534 71 E N 4.294 124.370 120.200 -0.206 0.000 2.264 71 E HA -0.238 4.110 4.350 -0.002 0.000 0.223 71 E C -0.819 175.737 176.600 -0.074 0.000 1.220 71 E CA 0.944 57.216 56.400 -0.214 0.000 0.692 71 E CB -1.056 28.410 29.700 -0.389 0.000 1.203 71 E HN 0.950 nan 8.360 nan 0.000 0.384 72 D N -0.118 120.261 120.400 -0.036 0.000 2.697 72 D HA -0.187 4.452 4.640 -0.002 0.000 0.238 72 D C -0.675 175.591 176.300 -0.056 0.000 1.152 72 D CA 1.911 55.894 54.000 -0.028 0.000 0.666 72 D CB -0.502 40.275 40.800 -0.039 0.000 1.037 72 D HN 0.480 nan 8.370 nan 0.000 0.423 73 K N 0.072 120.446 120.400 -0.043 0.000 2.589 73 K HA 0.447 4.766 4.320 -0.002 0.000 0.253 73 K C -0.734 175.845 176.600 -0.035 0.000 0.974 73 K CA -0.498 55.711 56.287 -0.131 0.000 0.835 73 K CB 1.617 33.895 32.500 -0.370 0.000 1.272 73 K HN 0.008 nan 8.250 nan 0.000 0.444 74 I N 4.728 125.272 120.570 -0.042 0.000 2.385 74 I HA 0.435 4.603 4.170 -0.002 0.000 0.294 74 I C -0.311 175.833 176.117 0.045 0.000 0.988 74 I CA -0.768 60.511 61.300 -0.036 0.000 1.265 74 I CB 1.073 39.035 38.000 -0.063 0.000 1.388 74 I HN 0.414 nan 8.210 nan 0.000 0.480 75 I N 6.691 127.298 120.570 0.062 0.000 2.447 75 I HA 0.243 4.411 4.170 -0.002 0.000 0.287 75 I C -0.846 175.286 176.117 0.025 0.000 1.023 75 I CA -0.747 60.604 61.300 0.086 0.000 1.083 75 I CB 2.148 40.222 38.000 0.123 0.000 1.245 75 I HN 0.325 nan 8.210 nan 0.000 0.434 76 L N 8.414 129.606 121.223 -0.052 0.000 2.278 76 L HA 0.413 4.751 4.340 -0.002 0.000 0.287 76 L C -0.591 176.117 176.870 -0.270 0.000 1.072 76 L CA -0.023 54.648 54.840 -0.281 0.000 0.819 76 L CB 1.065 42.949 42.059 -0.293 0.000 1.176 76 L HN 0.336 nan 8.230 nan 0.000 0.435 77 V N 5.529 125.260 119.914 -0.306 0.000 2.304 77 V HA 0.271 4.390 4.120 -0.002 0.000 0.278 77 V C -0.760 175.199 176.094 -0.225 0.000 1.018 77 V CA -0.581 61.604 62.300 -0.193 0.000 0.814 77 V CB 0.424 32.149 31.823 -0.164 0.000 1.021 77 V HN 0.683 nan 8.190 nan 0.000 0.440 78 W N 3.767 125.003 121.300 -0.107 0.000 2.315 78 W HA 0.652 5.311 4.660 -0.001 0.000 0.316 78 W C -0.277 176.369 176.519 0.211 0.000 1.211 78 W CA -0.647 56.702 57.345 0.006 0.000 1.201 78 W CB 1.065 30.475 29.460 -0.083 0.000 1.184 78 W HN 0.266 nan 8.180 nan 0.000 0.544 79 V N 2.905 123.083 119.914 0.440 0.000 2.482 79 V HA 0.132 4.250 4.120 -0.002 0.000 0.295 79 V C -0.058 175.987 176.094 -0.081 0.000 1.026 79 V CA -1.369 61.029 62.300 0.164 0.000 0.856 79 V CB 1.445 33.288 31.823 0.033 0.000 1.001 79 V HN 0.451 nan 8.190 nan 0.000 0.424 80 E N 2.810 122.552 120.200 -0.763 0.000 2.292 80 E HA 0.035 4.383 4.350 -0.002 0.000 0.265 80 E C 1.253 177.599 176.600 -0.424 0.000 1.093 80 E CA 0.274 55.998 56.400 -1.127 0.000 0.922 80 E CB 1.416 30.172 29.700 -1.573 0.000 1.001 80 E HN 0.917 nan 8.360 nan 0.000 0.444 81 T N 1.302 115.723 114.554 -0.222 0.000 3.051 81 T HA -0.090 4.259 4.350 -0.002 0.000 0.269 81 T C 1.210 175.888 174.700 -0.035 0.000 1.127 81 T CA 0.598 62.669 62.100 -0.048 0.000 1.107 81 T CB 0.172 69.103 68.868 0.105 0.000 0.898 81 T HN 0.276 nan 8.240 nan 0.000 0.517 82 N N 0.852 119.511 118.700 -0.069 0.000 2.414 82 N HA 0.008 4.747 4.740 -0.002 0.000 0.177 82 N C 1.776 177.275 175.510 -0.019 0.000 1.062 82 N CA 1.128 54.163 53.050 -0.024 0.000 0.890 82 N CB 0.460 38.943 38.487 -0.006 0.000 1.070 82 N HN 0.611 nan 8.380 nan 0.000 0.454 83 S N -1.653 114.021 115.700 -0.042 0.000 2.539 83 S HA 0.294 4.762 4.470 -0.002 0.000 0.226 83 S C 1.331 175.908 174.600 -0.038 0.000 1.054 83 S CA 0.797 58.996 58.200 -0.001 0.000 0.910 83 S CB 0.655 63.908 63.200 0.089 0.000 0.818 83 S HN 0.287 nan 8.310 nan 0.000 0.490 84 G N 1.167 109.907 108.800 -0.101 0.000 2.159 84 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.256 84 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.256 84 G C -0.088 174.747 174.900 -0.109 0.000 0.977 84 G CA 0.169 45.215 45.100 -0.091 0.000 0.652 84 G HN 0.733 nan 8.290 nan 0.000 0.531 85 L N 1.442 122.563 121.223 -0.170 0.000 2.525 85 L HA 0.594 4.932 4.340 -0.002 0.000 0.278 85 L C 0.627 177.404 176.870 -0.155 0.000 1.218 85 L CA 0.169 54.902 54.840 -0.178 0.000 0.878 85 L CB 0.601 42.460 42.059 -0.333 0.000 1.127 85 L HN 0.444 nan 8.230 nan 0.000 0.492 86 I N 5.108 125.676 120.570 -0.004 0.000 2.498 86 I HA 0.370 4.539 4.170 -0.002 0.000 0.290 86 I C -2.037 174.228 176.117 0.247 0.000 1.032 86 I CA -0.836 60.525 61.300 0.102 0.000 1.073 86 I CB 1.680 39.690 38.000 0.017 0.000 1.251 86 I HN 0.717 nan 8.210 nan 0.000 0.426 87 Y N 7.265 127.692 120.300 0.212 0.000 2.326 87 Y HA 0.802 5.351 4.550 -0.002 0.000 0.331 87 Y C -1.149 174.914 175.900 0.271 0.000 0.962 87 Y CA -0.953 57.286 58.100 0.232 0.000 1.167 87 Y CB 1.435 40.019 38.460 0.206 0.000 1.148 87 Y HN 0.749 nan 8.280 nan 0.000 0.463 88 A N 5.173 127.860 122.820 -0.221 0.000 2.422 88 A HA 0.754 5.072 4.320 -0.002 0.000 0.302 88 A C -1.424 175.979 177.584 -0.301 0.000 1.041 88 A CA -0.707 51.194 52.037 -0.226 0.000 0.708 88 A CB 1.628 20.567 19.000 -0.102 0.000 1.257 88 A HN 0.755 nan 8.150 nan 0.000 0.414 89 E N 0.453 120.524 120.200 -0.215 0.000 2.340 89 E HA 0.439 4.788 4.350 -0.002 0.000 0.273 89 E C -0.662 175.948 176.600 0.016 0.000 0.891 89 E CA -0.760 55.576 56.400 -0.106 0.000 0.757 89 E CB 1.706 31.337 29.700 -0.115 0.000 1.231 89 E HN 0.636 nan 8.360 nan 0.000 0.439 90 R N 2.996 123.549 120.500 0.089 0.000 2.267 90 R HA 0.283 4.621 4.340 -0.002 0.000 0.319 90 R C -0.997 175.364 176.300 0.102 0.000 1.067 90 R CA -0.180 56.009 56.100 0.148 0.000 0.936 90 R CB 0.477 30.924 30.300 0.244 0.000 1.006 90 R HN 0.297 nan 8.270 nan 0.000 0.452 91 V N 4.861 124.836 119.914 0.102 0.000 2.837 91 V HA 0.115 4.234 4.120 -0.002 0.000 0.310 91 V C 0.854 176.993 176.094 0.075 0.000 1.059 91 V CA -0.474 61.895 62.300 0.115 0.000 1.004 91 V CB 1.892 33.835 31.823 0.200 0.000 1.045 91 V HN 0.763 nan 8.190 nan 0.000 0.465 92 K N 1.417 121.857 120.400 0.067 0.000 2.076 92 K HA 0.270 4.588 4.320 -0.002 0.000 0.204 92 K C 0.609 177.216 176.600 0.012 0.000 1.051 92 K CA 1.091 57.398 56.287 0.033 0.000 0.949 92 K CB -0.197 32.323 32.500 0.032 0.000 0.726 92 K HN 0.898 nan 8.250 nan 0.000 0.443 93 G N -0.713 108.097 108.800 0.017 0.000 2.623 93 G HA2 0.235 4.194 3.960 -0.002 0.000 0.290 93 G HA3 0.235 4.194 3.960 -0.002 0.000 0.290 93 G C -1.218 173.626 174.900 -0.094 0.000 1.437 93 G CA -0.726 44.344 45.100 -0.049 0.000 0.798 93 G HN 0.025 nan 8.290 nan 0.000 0.488 94 E N 0.481 120.482 120.200 -0.331 0.000 2.321 94 E HA 0.085 4.433 4.350 -0.002 0.000 0.189 94 E C 1.089 177.467 176.600 -0.370 0.000 1.125 94 E CA 0.071 56.020 56.400 -0.751 0.000 1.005 94 E CB -0.034 28.962 29.700 -1.174 0.000 1.140 94 E HN 0.523 nan 8.360 nan 0.000 0.457 95 T N -2.705 111.777 114.554 -0.120 0.000 2.898 95 T HA 0.153 4.501 4.350 -0.002 0.000 0.301 95 T C 1.348 176.091 174.700 0.071 0.000 1.049 95 T CA -0.191 61.887 62.100 -0.037 0.000 1.095 95 T CB 1.709 70.577 68.868 -0.001 0.000 0.976 95 T HN 0.106 nan 8.240 nan 0.000 0.539 96 G N 0.221 109.062 108.800 0.069 0.000 2.572 96 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.216 96 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.216 96 G C 1.300 176.340 174.900 0.233 0.000 1.133 96 G CA 0.597 45.804 45.100 0.178 0.000 0.791 96 G HN 0.855 nan 8.290 nan 0.000 0.538 97 Q N 0.171 120.058 119.800 0.145 0.000 2.096 97 Q HA -0.027 4.311 4.340 -0.002 0.000 0.197 97 Q C 2.260 178.340 176.000 0.134 0.000 0.964 97 Q CA 1.506 57.381 55.803 0.119 0.000 0.838 97 Q CB -0.120 28.660 28.738 0.071 0.000 0.906 97 Q HN 0.560 nan 8.270 nan 0.000 0.444 98 E N -0.083 120.206 120.200 0.150 0.000 2.031 98 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 98 E C 1.682 178.419 176.600 0.228 0.000 0.994 98 E CA 1.477 57.975 56.400 0.164 0.000 0.800 98 E CB -0.491 29.305 29.700 0.160 0.000 0.752 98 E HN 0.431 nan 8.360 nan 0.000 0.447 99 F N 1.403 121.463 119.950 0.182 0.000 2.091 99 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 99 F C 2.311 178.241 175.800 0.217 0.000 1.103 99 F CA 2.108 60.241 58.000 0.221 0.000 1.228 99 F CB -0.264 38.902 39.000 0.276 0.000 0.984 99 F HN -0.068 nan 8.300 nan 0.000 0.477 100 R N -0.301 120.265 120.500 0.110 0.000 2.117 100 R HA -0.171 4.168 4.340 -0.002 0.000 0.243 100 R C 2.189 178.469 176.300 -0.034 0.000 1.143 100 R CA 1.736 57.835 56.100 -0.002 0.000 0.968 100 R CB -0.712 29.648 30.300 0.100 0.000 0.863 100 R HN 0.294 nan 8.270 nan 0.000 0.444 101 V N 0.586 120.511 119.914 0.019 0.000 2.307 101 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 101 V C 2.357 178.471 176.094 0.034 0.000 1.045 101 V CA 1.530 63.846 62.300 0.028 0.000 1.024 101 V CB -0.403 31.449 31.823 0.048 0.000 0.651 101 V HN 0.319 nan 8.190 nan 0.000 0.449 102 Q N 0.181 120.010 119.800 0.049 0.000 2.112 102 Q HA -0.232 4.106 4.340 -0.002 0.000 0.206 102 Q C 2.543 178.605 176.000 0.103 0.000 0.987 102 Q CA 2.464 58.333 55.803 0.110 0.000 0.858 102 Q CB -1.000 27.843 28.738 0.175 0.000 0.905 102 Q HN 0.811 nan 8.270 nan 0.000 0.420 103 T N -1.412 113.103 114.554 -0.066 0.000 2.881 103 T HA -0.117 4.232 4.350 -0.002 0.000 0.270 103 T C 1.809 176.601 174.700 0.152 0.000 1.068 103 T CA 0.950 63.059 62.100 0.016 0.000 1.131 103 T CB 0.008 68.786 68.868 -0.151 0.000 0.871 103 T HN 0.025 nan 8.240 nan 0.000 0.479 104 M N 1.096 120.738 119.600 0.070 0.000 2.132 104 M HA 0.063 4.542 4.480 -0.002 0.000 0.263 104 M C 2.313 178.643 176.300 0.050 0.000 1.065 104 M CA 1.592 56.928 55.300 0.060 0.000 1.122 104 M CB -0.794 31.819 32.600 0.023 0.000 1.365 104 M HN 0.404 nan 8.290 nan 0.000 0.411 105 K N -1.309 119.121 120.400 0.051 0.000 2.147 105 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 105 K C 1.813 178.380 176.600 -0.056 0.000 1.049 105 K CA 1.460 57.758 56.287 0.019 0.000 0.936 105 K CB -0.285 32.269 32.500 0.091 0.000 0.722 105 K HN 0.406 nan 8.250 nan 0.000 0.446 106 W N 0.656 121.790 121.300 -0.276 0.000 2.407 106 W HA -0.194 4.465 4.660 -0.002 0.000 0.305 106 W C 1.909 178.144 176.519 -0.473 0.000 1.196 106 W CA 0.967 57.975 57.345 -0.561 0.000 1.311 106 W CB -0.628 28.149 29.460 -1.137 0.000 1.135 106 W HN 0.054 nan 8.180 nan 0.000 0.514 107 Y N 1.272 121.240 120.300 -0.554 0.000 2.315 107 Y HA -0.212 4.336 4.550 -0.003 0.000 0.288 107 Y C 2.345 177.962 175.900 -0.472 0.000 1.154 107 Y CA 2.616 60.320 58.100 -0.661 0.000 1.229 107 Y CB -0.607 37.654 38.460 -0.330 0.000 0.980 107 Y HN 0.049 nan 8.280 nan 0.000 0.540 108 A N -0.703 121.980 122.820 -0.228 0.000 1.930 108 A HA -0.091 4.227 4.320 -0.002 0.000 0.215 108 A C 2.068 179.392 177.584 -0.435 0.000 1.176 108 A CA 1.420 53.317 52.037 -0.233 0.000 0.632 108 A CB -0.389 18.529 19.000 -0.138 0.000 0.819 108 A HN 0.402 nan 8.150 nan 0.000 0.445 109 M N -0.964 118.236 119.600 -0.668 0.000 2.134 109 M HA 0.196 4.675 4.480 -0.002 0.000 0.262 109 M C 0.084 175.704 176.300 -1.134 0.000 1.076 109 M CA 0.845 55.553 55.300 -0.986 0.000 1.143 109 M CB -1.180 30.565 32.600 -1.426 0.000 1.346 109 M HN 0.302 nan 8.290 nan 0.000 0.421 110 F N -0.547 119.054 119.950 -0.581 0.000 2.509 110 F HA 0.619 5.145 4.527 -0.001 0.000 0.334 110 F C 0.438 175.894 175.800 -0.574 0.000 1.060 110 F CA -1.441 56.342 58.000 -0.362 0.000 0.997 110 F CB 0.603 39.409 39.000 -0.323 0.000 1.271 110 F HN -0.051 nan 8.300 nan 0.000 0.488 111 A N 1.913 124.615 122.820 -0.197 0.000 2.923 111 A HA 0.595 4.914 4.320 -0.002 0.000 0.343 111 A C -2.752 174.570 177.584 -0.437 0.000 1.199 111 A CA -1.589 50.123 52.037 -0.543 0.000 0.878 111 A CB -0.787 17.992 19.000 -0.368 0.000 1.104 111 A HN 0.367 nan 8.150 nan 0.000 0.483 112 P HA 0.264 nan 4.420 nan 0.000 0.272 112 P C 0.823 178.102 177.300 -0.035 0.000 1.223 112 P CA -0.186 62.772 63.100 -0.236 0.000 0.784 112 P CB 1.171 32.424 31.700 -0.745 0.000 0.923 113 K N -0.408 120.089 120.400 0.162 0.000 2.214 113 K HA 0.205 4.524 4.320 -0.002 0.000 0.201 113 K C 1.014 177.777 176.600 0.270 0.000 1.049 113 K CA 0.823 57.220 56.287 0.183 0.000 0.978 113 K CB -0.115 32.477 32.500 0.153 0.000 0.842 113 K HN 0.814 nan 8.250 nan 0.000 0.474 114 S N -0.470 115.453 115.700 0.372 0.000 2.579 114 S HA 0.774 5.242 4.470 -0.002 0.000 0.272 114 S C -1.477 173.361 174.600 0.397 0.000 1.141 114 S CA -0.936 57.521 58.200 0.429 0.000 0.843 114 S CB 1.807 65.323 63.200 0.526 0.000 1.122 114 S HN 0.097 nan 8.310 nan 0.000 0.468 115 L N 0.713 122.108 121.223 0.286 0.000 2.445 115 L HA 0.589 4.928 4.340 -0.002 0.000 0.262 115 L C -1.255 175.640 176.870 0.041 0.000 0.974 115 L CA -0.213 54.651 54.840 0.040 0.000 0.822 115 L CB 2.205 44.210 42.059 -0.090 0.000 1.339 115 L HN 0.930 nan 8.230 nan 0.000 0.409 116 Q N 1.770 121.516 119.800 -0.090 0.000 2.306 116 Q HA 0.873 5.211 4.340 -0.002 0.000 0.265 116 Q C -1.229 174.711 176.000 -0.100 0.000 1.022 116 Q CA -0.622 55.205 55.803 0.040 0.000 0.853 116 Q CB 2.237 31.030 28.738 0.093 0.000 1.327 116 Q HN 0.769 nan 8.270 nan 0.000 0.449 117 S N 0.336 116.036 115.700 0.001 0.000 2.597 117 S HA 0.208 4.676 4.470 -0.002 0.000 0.274 117 S C -1.273 173.378 174.600 0.086 0.000 1.132 117 S CA -1.117 57.021 58.200 -0.105 0.000 0.835 117 S CB 0.932 63.802 63.200 -0.549 0.000 1.092 117 S HN 0.671 nan 8.310 nan 0.000 0.457 118 D N 1.204 121.693 120.400 0.150 0.000 2.369 118 D HA 0.096 4.735 4.640 -0.002 0.000 0.241 118 D C 0.163 176.587 176.300 0.208 0.000 1.271 118 D CA -0.401 53.696 54.000 0.162 0.000 0.942 118 D CB 0.019 40.900 40.800 0.134 0.000 1.129 118 D HN 0.517 nan 8.370 nan 0.000 0.476 119 N N -0.643 118.122 118.700 0.108 0.000 2.471 119 N HA 0.102 4.841 4.740 -0.002 0.000 0.205 119 N C 0.714 176.238 175.510 0.023 0.000 1.251 119 N CA 0.088 53.178 53.050 0.067 0.000 0.843 119 N CB -0.418 38.086 38.487 0.028 0.000 1.044 119 N HN 0.527 nan 8.380 nan 0.000 0.461 120 G N 1.512 110.323 108.800 0.019 0.000 2.647 120 G HA2 0.006 3.965 3.960 -0.002 0.000 0.234 120 G HA3 0.006 3.965 3.960 -0.002 0.000 0.234 120 G C -1.272 173.473 174.900 -0.258 0.000 1.252 120 G CA -0.705 44.270 45.100 -0.209 0.000 0.846 120 G HN 0.105 nan 8.290 nan 0.000 0.589 121 P HA -0.091 nan 4.420 nan 0.000 0.214 121 P C 2.231 179.402 177.300 -0.215 0.000 1.162 121 P CA 2.131 65.111 63.100 -0.200 0.000 0.879 121 P CB 0.059 31.646 31.700 -0.188 0.000 0.786 122 A N -1.108 121.492 122.820 -0.366 0.000 1.940 122 A HA -0.207 4.111 4.320 -0.002 0.000 0.219 122 A C 1.877 179.363 177.584 -0.163 0.000 1.176 122 A CA 1.688 53.567 52.037 -0.263 0.000 0.631 122 A CB -1.738 17.077 19.000 -0.309 0.000 0.814 122 A HN 0.072 nan 8.150 nan 0.000 0.446 123 F N -0.765 119.038 119.950 -0.245 0.000 2.234 123 F HA 0.015 4.540 4.527 -0.003 0.000 0.296 123 F C 2.284 178.047 175.800 -0.061 0.000 1.089 123 F CA 0.536 58.426 58.000 -0.185 0.000 1.343 123 F CB -0.937 37.971 39.000 -0.153 0.000 1.040 123 F HN 0.030 nan 8.300 nan 0.000 0.498 124 V N -0.278 119.685 119.914 0.081 0.000 2.878 124 V HA 0.190 4.308 4.120 -0.002 0.000 0.250 124 V C 1.503 177.613 176.094 0.027 0.000 1.075 124 V CA 0.246 62.558 62.300 0.019 0.000 1.096 124 V CB -1.269 30.553 31.823 -0.001 0.000 0.724 124 V HN 0.223 nan 8.190 nan 0.000 0.467 125 A N 0.476 123.319 122.820 0.038 0.000 2.642 125 A HA -0.196 4.123 4.320 -0.002 0.000 0.228 125 A C 1.587 179.209 177.584 0.063 0.000 1.045 125 A CA 0.925 52.991 52.037 0.047 0.000 0.760 125 A CB -0.102 18.937 19.000 0.066 0.000 0.958 125 A HN 0.559 nan 8.150 nan 0.000 0.505 126 E N 1.069 121.298 120.200 0.048 0.000 2.072 126 E HA -0.133 4.215 4.350 -0.002 0.000 0.191 126 E C 2.006 178.647 176.600 0.067 0.000 0.985 126 E CA 1.386 57.815 56.400 0.050 0.000 0.801 126 E CB -0.034 29.687 29.700 0.035 0.000 0.750 126 E HN 0.835 nan 8.360 nan 0.000 0.452 127 S N -0.008 115.734 115.700 0.070 0.000 2.382 127 S HA -0.139 4.330 4.470 -0.002 0.000 0.228 127 S C 2.055 176.723 174.600 0.113 0.000 1.027 127 S CA 1.525 59.769 58.200 0.074 0.000 0.991 127 S CB -0.427 62.810 63.200 0.063 0.000 0.823 127 S HN 0.281 nan 8.310 nan 0.000 0.469 128 T N 2.046 116.699 114.554 0.166 0.000 2.777 128 T HA -0.125 4.223 4.350 -0.002 0.000 0.266 128 T C 1.925 176.775 174.700 0.251 0.000 1.040 128 T CA 1.261 63.520 62.100 0.265 0.000 1.141 128 T CB -0.310 68.786 68.868 0.380 0.000 0.868 128 T HN 0.415 nan 8.240 nan 0.000 0.444 129 Q N 0.090 119.997 119.800 0.178 0.000 2.170 129 Q HA -0.038 4.301 4.340 -0.002 0.000 0.203 129 Q C 2.194 178.279 176.000 0.143 0.000 0.976 129 Q CA 1.037 56.924 55.803 0.140 0.000 0.858 129 Q CB -0.196 28.586 28.738 0.073 0.000 0.907 129 Q HN 0.501 nan 8.270 nan 0.000 0.433 130 L N -0.126 121.170 121.223 0.122 0.000 2.109 130 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 130 L C 2.320 179.270 176.870 0.133 0.000 1.086 130 L CA 0.249 55.155 54.840 0.111 0.000 0.760 130 L CB -0.351 41.754 42.059 0.076 0.000 0.910 130 L HN 0.307 nan 8.230 nan 0.000 0.437 131 L N -0.290 121.008 121.223 0.125 0.000 2.083 131 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 131 L C 2.474 179.455 176.870 0.186 0.000 1.083 131 L CA 1.794 56.706 54.840 0.119 0.000 0.752 131 L CB -0.392 41.723 42.059 0.093 0.000 0.899 131 L HN 0.165 nan 8.230 nan 0.000 0.433 132 M N -1.058 118.679 119.600 0.228 0.000 2.175 132 M HA -0.159 4.319 4.480 -0.002 0.000 0.264 132 M C 2.316 178.740 176.300 0.206 0.000 1.063 132 M CA 1.281 56.738 55.300 0.262 0.000 1.119 132 M CB -1.199 31.618 32.600 0.362 0.000 1.377 132 M HN 0.148 nan 8.290 nan 0.000 0.415 133 K N -0.482 120.026 120.400 0.181 0.000 2.025 133 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 133 K C 1.939 178.615 176.600 0.127 0.000 1.049 133 K CA 1.230 57.602 56.287 0.142 0.000 0.933 133 K CB -1.276 31.299 32.500 0.124 0.000 0.714 133 K HN 0.526 nan 8.250 nan 0.000 0.438 134 Y N 1.057 121.366 120.300 0.015 0.000 2.207 134 Y HA -0.123 4.425 4.550 -0.003 0.000 0.287 134 Y C 1.717 177.567 175.900 -0.083 0.000 1.156 134 Y CA 1.661 59.746 58.100 -0.025 0.000 1.182 134 Y CB -0.136 38.307 38.460 -0.028 0.000 0.979 134 Y HN 0.022 nan 8.280 nan 0.000 0.521 135 L N -0.611 120.627 121.223 0.025 0.000 2.509 135 L HA 0.208 4.547 4.340 -0.002 0.000 0.222 135 L C 1.413 178.204 176.870 -0.132 0.000 1.123 135 L CA 0.571 55.259 54.840 -0.253 0.000 0.856 135 L CB -0.470 41.334 42.059 -0.424 0.000 0.985 135 L HN 0.421 nan 8.230 nan 0.000 0.456 136 G N 1.518 110.322 108.800 0.007 0.000 2.248 136 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.252 136 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.252 136 G C -0.131 174.864 174.900 0.158 0.000 1.085 136 G CA -0.312 44.831 45.100 0.071 0.000 0.845 136 G HN 0.253 nan 8.290 nan 0.000 0.494 137 I N -0.112 120.576 120.570 0.196 0.000 2.406 137 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 137 I C 0.348 176.625 176.117 0.267 0.000 0.999 137 I CA -0.743 60.717 61.300 0.267 0.000 1.124 137 I CB 1.772 39.986 38.000 0.356 0.000 1.289 137 I HN 0.078 nan 8.210 nan 0.000 0.441 138 E N 5.263 125.620 120.200 0.261 0.000 1.858 138 E HA 0.048 4.396 4.350 -0.002 0.000 0.267 138 E C -0.353 176.446 176.600 0.331 0.000 1.215 138 E CA 0.003 56.556 56.400 0.255 0.000 0.952 138 E CB 0.110 29.938 29.700 0.213 0.000 1.058 138 E HN 0.442 nan 8.360 nan 0.000 0.407 139 H N 2.783 121.974 119.070 0.202 0.000 2.690 139 H HA 0.134 4.689 4.556 -0.002 0.000 0.289 139 H C -0.235 175.180 175.328 0.146 0.000 1.089 139 H CA -0.779 55.381 56.048 0.188 0.000 1.299 139 H CB 0.551 30.428 29.762 0.192 0.000 1.405 139 H HN 0.334 nan 8.280 nan 0.000 0.463 140 T N 2.515 117.311 114.554 0.404 0.000 2.875 140 T HA 0.409 4.758 4.350 -0.002 0.000 0.284 140 T C 0.283 175.098 174.700 0.192 0.000 0.995 140 T CA -0.817 61.413 62.100 0.217 0.000 1.060 140 T CB 1.899 70.879 68.868 0.187 0.000 0.967 140 T HN 0.519 nan 8.240 nan 0.000 0.476 152 L N 1.369 122.618 121.223 0.042 0.000 2.012 152 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 152 L C 2.301 179.210 176.870 0.065 0.000 1.073 152 L CA 2.780 57.645 54.840 0.041 0.000 0.748 152 L CB -0.623 41.453 42.059 0.028 0.000 0.891 152 L HN 0.335 nan 8.230 nan 0.000 0.431 153 V N -0.484 119.481 119.914 0.086 0.000 2.392 153 V HA -0.296 3.823 4.120 -0.002 0.000 0.249 153 V C 2.665 178.893 176.094 0.225 0.000 1.059 153 V CA 1.908 64.303 62.300 0.159 0.000 1.051 153 V CB -0.548 31.357 31.823 0.138 0.000 0.658 153 V HN 0.479 nan 8.190 nan 0.000 0.455 154 E N 0.137 120.411 120.200 0.124 0.000 2.047 154 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 154 E C 2.366 179.037 176.600 0.119 0.000 0.987 154 E CA 1.354 57.818 56.400 0.108 0.000 0.799 154 E CB -0.325 29.409 29.700 0.057 0.000 0.752 154 E HN 0.473 nan 8.360 nan 0.000 0.449 155 R N -0.601 119.950 120.500 0.085 0.000 2.096 155 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 155 R C 2.035 178.374 176.300 0.065 0.000 1.127 155 R CA 1.817 57.956 56.100 0.065 0.000 0.968 155 R CB -0.373 29.953 30.300 0.043 0.000 0.861 155 R HN 0.143 nan 8.270 nan 0.000 0.440 156 T N -0.221 114.372 114.554 0.064 0.000 2.708 156 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 156 T C 1.289 175.973 174.700 -0.028 0.000 1.037 156 T CA 1.788 63.889 62.100 0.001 0.000 1.146 156 T CB -0.314 68.529 68.868 -0.041 0.000 0.865 156 T HN 0.470 nan 8.240 nan 0.000 0.435 157 H N 0.942 120.032 119.070 0.033 0.000 2.421 157 H HA 0.027 4.582 4.556 -0.002 0.000 0.298 157 H C 2.584 177.946 175.328 0.057 0.000 1.087 157 H CA 1.244 57.319 56.048 0.045 0.000 1.330 157 H CB -0.035 29.758 29.762 0.051 0.000 1.388 157 H HN 0.402 nan 8.280 nan 0.000 0.526 158 Q N -0.529 119.366 119.800 0.158 0.000 2.049 158 Q HA -0.101 4.238 4.340 -0.002 0.000 0.198 158 Q C 2.074 178.122 176.000 0.080 0.000 0.971 158 Q CA 1.775 57.646 55.803 0.113 0.000 0.833 158 Q CB 0.132 28.923 28.738 0.089 0.000 0.896 158 Q HN 0.447 nan 8.270 nan 0.000 0.434 159 T N 1.579 116.165 114.554 0.053 0.000 2.788 159 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 159 T C 1.715 176.425 174.700 0.017 0.000 1.044 159 T CA 0.803 62.921 62.100 0.031 0.000 1.139 159 T CB -0.216 68.661 68.868 0.015 0.000 0.867 159 T HN 0.076 nan 8.240 nan 0.000 0.454 160 L N 1.237 122.461 121.223 0.002 0.000 1.994 160 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 160 L C 2.273 179.141 176.870 -0.003 0.000 1.071 160 L CA 1.820 56.644 54.840 -0.025 0.000 0.745 160 L CB -0.593 41.430 42.059 -0.060 0.000 0.892 160 L HN 0.093 nan 8.230 nan 0.000 0.431 161 K N -0.798 119.643 120.400 0.069 0.000 2.032 161 K HA -0.224 4.094 4.320 -0.002 0.000 0.209 161 K C 2.050 178.722 176.600 0.121 0.000 1.048 161 K CA 1.645 58.017 56.287 0.142 0.000 0.927 161 K CB -0.354 32.296 32.500 0.250 0.000 0.712 161 K HN 0.314 nan 8.250 nan 0.000 0.441 162 N N 0.372 119.129 118.700 0.096 0.000 2.069 162 N HA -0.153 4.585 4.740 -0.002 0.000 0.191 162 N C 1.678 177.220 175.510 0.054 0.000 1.031 162 N CA 2.163 55.262 53.050 0.082 0.000 0.852 162 N CB -0.309 38.216 38.487 0.064 0.000 1.018 162 N HN 0.297 nan 8.380 nan 0.000 0.423 163 T N -1.756 112.813 114.554 0.025 0.000 3.055 163 T HA 0.056 4.405 4.350 -0.002 0.000 0.265 163 T C 2.106 176.795 174.700 -0.020 0.000 1.111 163 T CA 0.290 62.394 62.100 0.008 0.000 1.118 163 T CB -0.332 68.535 68.868 -0.000 0.000 0.909 163 T HN 0.140 nan 8.240 nan 0.000 0.501 164 L N 0.487 121.673 121.223 -0.062 0.000 2.017 164 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 164 L C 2.990 179.838 176.870 -0.036 0.000 1.073 164 L CA 2.030 56.781 54.840 -0.149 0.000 0.745 164 L CB -0.528 41.312 42.059 -0.365 0.000 0.894 164 L HN 0.342 nan 8.230 nan 0.000 0.432 165 E N 0.365 120.605 120.200 0.066 0.000 2.130 165 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 165 E C 2.073 178.731 176.600 0.097 0.000 0.998 165 E CA 1.510 57.997 56.400 0.146 0.000 0.806 165 E CB 0.120 29.920 29.700 0.167 0.000 0.738 165 E HN 0.310 nan 8.360 nan 0.000 0.459 166 K N -0.601 119.840 120.400 0.067 0.000 2.155 166 K HA -0.010 4.308 4.320 -0.002 0.000 0.203 166 K C 1.946 178.588 176.600 0.070 0.000 1.052 166 K CA 0.858 57.180 56.287 0.060 0.000 0.948 166 K CB 0.137 32.665 32.500 0.047 0.000 0.728 166 K HN 0.220 nan 8.250 nan 0.000 0.448 167 L N 0.802 122.075 121.223 0.084 0.000 2.316 167 L HA 0.096 4.435 4.340 -0.002 0.000 0.207 167 L C 2.380 179.385 176.870 0.225 0.000 1.070 167 L CA 0.256 55.197 54.840 0.169 0.000 0.820 167 L CB -0.340 41.823 42.059 0.172 0.000 0.992 167 L HN 0.171 nan 8.230 nan 0.000 0.466 168 I N -1.101 119.547 120.570 0.130 0.000 2.530 168 I HA -0.131 4.038 4.170 -0.002 0.000 0.257 168 I C -0.725 175.491 176.117 0.165 0.000 1.179 168 I CA 0.930 62.323 61.300 0.155 0.000 1.440 168 I CB -1.676 36.401 38.000 0.127 0.000 1.087 168 I HN 0.145 nan 8.210 nan 0.000 0.440 169 P HA -0.024 nan 4.420 nan 0.000 0.223 169 P C 1.554 178.850 177.300 -0.007 0.000 1.151 169 P CA 1.452 64.589 63.100 0.062 0.000 0.787 169 P CB 0.003 31.731 31.700 0.047 0.000 0.788 170 M N -3.053 116.505 119.600 -0.069 0.000 2.428 170 M HA 0.166 4.645 4.480 -0.002 0.000 0.239 170 M C -0.300 175.640 176.300 -0.601 0.000 1.121 170 M CA 0.455 55.548 55.300 -0.345 0.000 1.019 170 M CB 0.147 32.441 32.600 -0.509 0.000 1.485 170 M HN -0.213 nan 8.290 nan 0.000 0.484 171 F N -0.622 119.330 119.950 0.003 0.000 2.529 171 F HA 0.321 4.846 4.527 -0.002 0.000 0.320 171 F C 0.917 176.730 175.800 0.022 0.000 1.118 171 F CA -1.134 56.867 58.000 0.001 0.000 0.915 171 F CB 0.931 39.915 39.000 -0.027 0.000 1.161 171 F HN -0.108 nan 8.300 nan 0.000 0.445 172 N N 1.742 120.553 118.700 0.185 0.000 2.039 172 N HA -0.058 4.680 4.740 -0.002 0.000 0.193 172 N C 0.494 176.097 175.510 0.155 0.000 1.044 172 N CA 1.120 54.250 53.050 0.133 0.000 0.847 172 N CB 0.110 38.657 38.487 0.099 0.000 1.030 172 N HN 0.666 nan 8.380 nan 0.000 0.422 173 A N -0.770 122.148 122.820 0.163 0.000 2.327 173 A HA 0.240 4.558 4.320 -0.002 0.000 0.283 173 A C 0.469 178.145 177.584 0.153 0.000 1.127 173 A CA -0.522 51.602 52.037 0.145 0.000 0.810 173 A CB 0.113 19.174 19.000 0.102 0.000 1.066 173 A HN 0.474 nan 8.150 nan 0.000 0.492 174 F N 1.280 121.254 119.950 0.039 0.000 2.146 174 F HA -0.089 4.436 4.527 -0.003 0.000 0.298 174 F C 1.853 177.628 175.800 -0.042 0.000 1.096 174 F CA 2.312 60.317 58.000 0.010 0.000 1.275 174 F CB -0.051 38.962 39.000 0.021 0.000 1.008 174 F HN 0.741 nan 8.300 nan 0.000 0.480 175 E N 0.338 120.598 120.200 0.100 0.000 2.130 175 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 175 E C 2.394 178.880 176.600 -0.190 0.000 0.998 175 E CA 1.903 58.289 56.400 -0.022 0.000 0.806 175 E CB -0.552 29.183 29.700 0.057 0.000 0.738 175 E HN 0.528 nan 8.360 nan 0.000 0.459 176 S N -0.311 115.276 115.700 -0.189 0.000 2.446 176 S HA 0.128 4.596 4.470 -0.002 0.000 0.225 176 S C 2.120 176.292 174.600 -0.714 0.000 1.016 176 S CA 0.493 58.494 58.200 -0.332 0.000 0.943 176 S CB 0.036 63.129 63.200 -0.179 0.000 0.786 176 S HN 0.276 nan 8.310 nan 0.000 0.508 177 A N 1.792 124.239 122.820 -0.622 0.000 1.968 177 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 177 A C 2.133 179.355 177.584 -0.604 0.000 1.169 177 A CA 1.217 52.849 52.037 -0.675 0.000 0.638 177 A CB -0.706 18.119 19.000 -0.292 0.000 0.812 177 A HN 0.469 nan 8.150 nan 0.000 0.446 178 L N -0.212 120.616 121.223 -0.659 0.000 2.056 178 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 178 L C 2.629 179.303 176.870 -0.326 0.000 1.078 178 L CA 2.023 56.553 54.840 -0.518 0.000 0.749 178 L CB -0.863 40.880 42.059 -0.527 0.000 0.901 178 L HN 0.329 nan 8.230 nan 0.000 0.433 179 A N -0.397 122.237 122.820 -0.310 0.000 1.883 179 A HA -0.107 4.211 4.320 -0.002 0.000 0.217 179 A C 2.372 179.819 177.584 -0.227 0.000 1.186 179 A CA 1.688 53.598 52.037 -0.212 0.000 0.624 179 A CB -1.662 17.223 19.000 -0.191 0.000 0.822 179 A HN 0.518 nan 8.150 nan 0.000 0.444 180 G N -0.724 107.847 108.800 -0.383 0.000 2.469 180 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 180 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 180 G C 1.814 176.616 174.900 -0.164 0.000 1.150 180 G CA 2.321 47.231 45.100 -0.316 0.000 0.763 180 G HN 0.761 nan 8.290 nan 0.000 0.561 181 T N -0.158 114.285 114.554 -0.186 0.000 2.821 181 T HA 0.027 4.376 4.350 -0.002 0.000 0.267 181 T C 2.427 177.082 174.700 -0.074 0.000 1.046 181 T CA 1.106 63.139 62.100 -0.112 0.000 1.139 181 T CB -0.273 68.515 68.868 -0.134 0.000 0.871 181 T HN 0.195 nan 8.240 nan 0.000 0.454 182 L N 0.039 121.215 121.223 -0.077 0.000 2.079 182 L HA -0.000 4.339 4.340 -0.002 0.000 0.210 182 L C 2.748 179.615 176.870 -0.005 0.000 1.081 182 L CA 1.389 56.217 54.840 -0.020 0.000 0.752 182 L CB -0.569 41.497 42.059 0.012 0.000 0.896 182 L HN 0.345 nan 8.230 nan 0.000 0.433 183 I N -0.152 120.404 120.570 -0.024 0.000 2.179 183 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 183 I C 2.772 178.891 176.117 0.003 0.000 1.088 183 I CA 1.995 63.291 61.300 -0.006 0.000 1.357 183 I CB -0.516 37.477 38.000 -0.012 0.000 1.051 183 I HN 0.390 nan 8.210 nan 0.000 0.409 184 T N -0.538 114.014 114.554 -0.004 0.000 2.951 184 T HA -0.010 4.339 4.350 -0.002 0.000 0.268 184 T C 1.707 176.410 174.700 0.005 0.000 1.073 184 T CA 0.847 62.950 62.100 0.006 0.000 1.134 184 T CB -0.264 68.611 68.868 0.011 0.000 0.884 184 T HN 0.284 nan 8.240 nan 0.000 0.479 185 L N 0.012 121.234 121.223 -0.001 0.000 2.477 185 L HA 0.329 4.668 4.340 -0.002 0.000 0.220 185 L C 2.259 179.133 176.870 0.007 0.000 1.106 185 L CA 0.317 55.157 54.840 -0.000 0.000 0.851 185 L CB -0.185 41.868 42.059 -0.010 0.000 0.994 185 L HN 0.202 nan 8.230 nan 0.000 0.462 186 N N -0.539 118.169 118.700 0.014 0.000 2.510 186 N HA 0.183 4.921 4.740 -0.002 0.000 0.186 186 N C 1.678 177.206 175.510 0.031 0.000 1.051 186 N CA 0.791 53.856 53.050 0.025 0.000 0.877 186 N CB 0.829 39.341 38.487 0.041 0.000 1.183 186 N HN 0.183 nan 8.380 nan 0.000 0.443 187 I N -0.200 120.387 120.570 0.028 0.000 3.366 187 I HA 0.077 4.245 4.170 -0.002 0.000 0.267 187 I C 1.433 177.565 176.117 0.025 0.000 1.149 187 I CA 0.204 61.522 61.300 0.030 0.000 1.436 187 I CB 0.255 38.273 38.000 0.029 0.000 1.379 187 I HN -0.195 nan 8.210 nan 0.000 0.460 188 K N 1.373 121.786 120.400 0.020 0.000 2.228 188 K HA 0.033 4.351 4.320 -0.002 0.000 0.202 188 K C 1.029 177.638 176.600 0.016 0.000 1.051 188 K CA 0.441 56.739 56.287 0.019 0.000 0.960 188 K CB -0.282 32.230 32.500 0.020 0.000 0.743 188 K HN 0.192 nan 8.250 nan 0.000 0.458 189 R N 1.668 122.177 120.500 0.015 0.000 2.265 189 R HA 0.138 4.476 4.340 -0.002 0.000 0.314 189 R C -0.688 175.618 176.300 0.011 0.000 1.053 189 R CA 0.026 56.133 56.100 0.011 0.000 0.931 189 R CB 0.490 30.795 30.300 0.009 0.000 1.024 189 R HN -0.156 nan 8.270 nan 0.000 0.457 190 K N 2.216 122.621 120.400 0.008 0.000 2.444 190 K HA 0.654 4.973 4.320 -0.002 0.000 0.252 190 K C -0.729 175.873 176.600 0.002 0.000 0.993 190 K CA -1.053 55.237 56.287 0.006 0.000 0.847 190 K CB 2.450 34.954 32.500 0.007 0.000 1.340 190 K HN 0.793 nan 8.250 nan 0.000 0.446 191 G N -0.962 107.837 108.800 -0.002 0.000 2.706 191 G HA2 0.536 4.495 3.960 -0.002 0.000 0.307 191 G HA3 0.536 4.495 3.960 -0.002 0.000 0.307 191 G C 0.107 175.001 174.900 -0.010 0.000 1.307 191 G CA 0.061 45.158 45.100 -0.005 0.000 0.790 191 G HN 0.786 nan 8.290 nan 0.000 0.503 192 G N -0.567 108.225 108.800 -0.013 0.000 2.646 192 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.324 192 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.324 192 G C 1.016 175.908 174.900 -0.014 0.000 1.195 192 G CA 1.132 46.221 45.100 -0.018 0.000 0.976 192 G HN 1.427 nan 8.290 nan 0.000 0.546 193 L N 1.967 123.181 121.223 -0.015 0.000 2.808 193 L HA 0.536 4.875 4.340 -0.002 0.000 0.246 193 L C 1.595 178.467 176.870 0.003 0.000 1.153 193 L CA 1.116 55.955 54.840 -0.002 0.000 0.956 193 L CB 0.538 42.600 42.059 0.004 0.000 1.270 193 L HN 1.957 nan 8.230 nan 0.000 0.528 194 G N 0.017 108.816 108.800 -0.002 0.000 2.151 194 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.156 194 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.156 194 G C 0.118 175.018 174.900 0.001 0.000 1.017 194 G CA 0.059 45.161 45.100 0.003 0.000 0.686 194 G HN 0.288 nan 8.290 nan 0.000 0.503 195 T N -1.161 113.388 114.554 -0.009 0.000 2.895 195 T HA 0.824 5.173 4.350 -0.002 0.000 0.283 195 T C 0.501 175.202 174.700 0.002 0.000 1.014 195 T CA 0.311 62.405 62.100 -0.009 0.000 1.037 195 T CB 2.222 71.067 68.868 -0.039 0.000 1.006 195 T HN 1.353 nan 8.240 nan 0.000 0.468 196 S N 1.371 117.080 115.700 0.016 0.000 2.767 196 S HA 0.584 5.052 4.470 -0.002 0.000 0.300 196 S C -2.084 172.536 174.600 0.034 0.000 1.123 196 S CA -1.708 56.505 58.200 0.022 0.000 0.992 196 S CB 1.136 64.353 63.200 0.029 0.000 1.138 196 S HN 0.427 nan 8.310 nan 0.000 0.550 197 P HA -0.091 nan 4.420 nan 0.000 0.216 197 P C 1.680 179.033 177.300 0.088 0.000 1.150 197 P CA 1.111 64.235 63.100 0.039 0.000 0.837 197 P CB -0.061 31.645 31.700 0.011 0.000 0.786 198 M N -0.601 119.053 119.600 0.090 0.000 2.159 198 M HA -0.168 4.310 4.480 -0.002 0.000 0.263 198 M C 1.270 177.681 176.300 0.183 0.000 1.063 198 M CA 1.897 57.287 55.300 0.149 0.000 1.110 198 M CB -0.504 32.164 32.600 0.113 0.000 1.374 198 M HN -0.198 nan 8.290 nan 0.000 0.411 199 D N 0.886 121.357 120.400 0.118 0.000 2.106 199 D HA -0.193 4.446 4.640 -0.002 0.000 0.191 199 D C 1.967 178.349 176.300 0.136 0.000 0.997 199 D CA 1.513 55.575 54.000 0.105 0.000 0.834 199 D CB -0.348 40.482 40.800 0.051 0.000 0.956 199 D HN 0.355 nan 8.370 nan 0.000 0.448 200 I N 0.426 121.064 120.570 0.114 0.000 2.179 200 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 200 I C 2.381 178.612 176.117 0.190 0.000 1.088 200 I CA 0.750 62.125 61.300 0.125 0.000 1.357 200 I CB -1.280 36.765 38.000 0.075 0.000 1.051 200 I HN -0.026 nan 8.210 nan 0.000 0.409 201 F N 1.782 121.764 119.950 0.053 0.000 2.069 201 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 201 F C 2.549 178.390 175.800 0.068 0.000 1.113 201 F CA 1.733 59.754 58.000 0.036 0.000 1.214 201 F CB -0.403 38.610 39.000 0.021 0.000 0.978 201 F HN -0.102 nan 8.300 nan 0.000 0.474 202 I N -0.577 120.073 120.570 0.132 0.000 2.208 202 I HA -0.314 3.854 4.170 -0.002 0.000 0.245 202 I C 2.400 178.497 176.117 -0.034 0.000 1.097 202 I CA 1.593 62.900 61.300 0.012 0.000 1.363 202 I CB -0.584 37.492 38.000 0.126 0.000 1.051 202 I HN 0.284 nan 8.210 nan 0.000 0.413 203 F N 2.194 122.100 119.950 -0.072 0.000 2.095 203 F HA -0.293 4.233 4.527 -0.002 0.000 0.298 203 F C 2.307 178.040 175.800 -0.112 0.000 1.104 203 F CA 1.865 59.821 58.000 -0.073 0.000 1.232 203 F CB -0.445 38.529 39.000 -0.042 0.000 0.987 203 F HN 0.076 nan 8.300 nan 0.000 0.475 204 N N 0.771 119.402 118.700 -0.116 0.000 2.120 204 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 204 N C 1.851 177.157 175.510 -0.341 0.000 1.024 204 N CA 1.128 54.034 53.050 -0.239 0.000 0.852 204 N CB -0.389 38.023 38.487 -0.125 0.000 1.003 204 N HN 0.235 nan 8.380 nan 0.000 0.424 205 K N 1.108 121.269 120.400 -0.398 0.000 2.057 205 K HA -0.142 4.176 4.320 -0.002 0.000 0.207 205 K C 1.913 178.348 176.600 -0.275 0.000 1.049 205 K CA 0.926 56.994 56.287 -0.364 0.000 0.931 205 K CB -0.278 31.961 32.500 -0.435 0.000 0.714 205 K HN 0.277 nan 8.250 nan 0.000 0.440 206 E N 0.851 120.880 120.200 -0.285 0.000 2.072 206 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 206 E C 1.847 178.274 176.600 -0.289 0.000 0.985 206 E CA 1.281 57.532 56.400 -0.248 0.000 0.801 206 E CB -0.016 29.555 29.700 -0.215 0.000 0.750 206 E HN 0.055 nan 8.360 nan 0.000 0.452 207 Q N 0.430 119.965 119.800 -0.441 0.000 2.170 207 Q HA -0.154 4.184 4.340 -0.002 0.000 0.203 207 Q C 2.137 177.993 176.000 -0.239 0.000 0.976 207 Q CA 1.508 57.076 55.803 -0.392 0.000 0.858 207 Q CB -0.365 28.041 28.738 -0.554 0.000 0.907 207 Q HN 0.509 nan 8.270 nan 0.000 0.433 208 Q N -0.079 119.588 119.800 -0.222 0.000 2.096 208 Q HA -0.146 4.192 4.340 -0.002 0.000 0.204 208 Q C 2.190 178.115 176.000 -0.124 0.000 0.982 208 Q CA 1.271 56.983 55.803 -0.151 0.000 0.850 208 Q CB -0.043 28.608 28.738 -0.145 0.000 0.901 208 Q HN 0.241 nan 8.270 nan 0.000 0.422 209 R N 0.449 120.868 120.500 -0.134 0.000 2.073 209 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 209 R C 2.187 178.432 176.300 -0.092 0.000 1.134 209 R CA 1.320 57.357 56.100 -0.104 0.000 0.952 209 R CB -0.281 29.956 30.300 -0.104 0.000 0.850 209 R HN 0.274 nan 8.270 nan 0.000 0.433 210 I N 1.185 121.691 120.570 -0.107 0.000 2.151 210 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 210 I C 2.129 178.201 176.117 -0.074 0.000 1.080 210 I CA 1.883 63.130 61.300 -0.089 0.000 1.339 210 I CB -0.661 37.278 38.000 -0.103 0.000 1.039 210 I HN 0.367 nan 8.210 nan 0.000 0.409 211 Q N 1.245 120.996 119.800 -0.082 0.000 2.642 211 Q HA 0.518 4.857 4.340 -0.002 0.000 0.319 211 Q C 0.307 176.274 176.000 -0.054 0.000 1.030 211 Q CA 0.700 56.465 55.803 -0.063 0.000 0.943 211 Q CB -0.832 27.867 28.738 -0.064 0.000 1.323 211 Q HN 0.668 nan 8.270 nan 0.000 0.419 212 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 212 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 212 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 212 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 212 Q HN 0.000 nan 8.270 nan 0.000 0.481