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 2pmv_1_B DATA FIRST_RESID 7 DATA SEQUENCE ScSVPSAQEP LVNGIQVLME NSVTSSAYPN PSILIAMNLA GAYNLKAQKL DATA SEQUENCE LTYQLMSSDN NDLTIGHLGL TIMALTSScR DPGDKVSILQ RQMENWAPSS DATA SEQUENCE PNAEASAFYG PSLAILALcQ KNSEATLPIA VRFAKTLLAN SSPFNVDTGA DATA SEQUENCE MATLALTcMY NKIPVGSEEG YRSLFGQVLK DIVEKISMKI KDNGIIGDIY DATA SEQUENCE STGLAMQALS VTPEPSKKEW NcKKTTDMIL NEIKQGKFHN PMSIAQILPS DATA SEQUENCE LKGKTYLDVP QVTcSPD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.562 174.600 -0.063 0.000 1.055 7 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 7 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 8 c N 5.198 123.745 118.600 -0.088 0.000 2.514 8 c HA 0.511 5.081 4.570 -0.000 0.000 0.289 8 c C 1.317 175.376 174.090 -0.051 0.000 1.458 8 c CA -0.214 56.060 56.329 -0.090 0.000 1.669 8 c CB -2.906 39.516 42.510 -0.147 0.000 1.613 8 c HN 0.624 nan 8.230 nan 0.000 0.594 9 S N 0.344 116.022 115.700 -0.036 0.000 2.560 9 S HA 0.278 4.748 4.470 -0.000 0.000 0.276 9 S C -0.087 174.501 174.600 -0.021 0.000 1.350 9 S CA -0.398 57.790 58.200 -0.021 0.000 1.024 9 S CB 0.405 63.596 63.200 -0.015 0.000 0.864 9 S HN 0.401 nan 8.310 nan 0.000 0.536 10 V N 4.366 124.271 119.914 -0.016 0.000 2.446 10 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 10 V C -1.580 174.508 176.094 -0.011 0.000 1.030 10 V CA -1.435 60.856 62.300 -0.015 0.000 1.033 10 V CB -0.046 31.769 31.823 -0.015 0.000 0.993 10 V HN 0.812 nan 8.190 nan 0.000 0.477 11 P HA 0.025 nan 4.420 nan 0.000 0.261 11 P C 0.152 177.449 177.300 -0.004 0.000 1.203 11 P CA -0.048 63.046 63.100 -0.009 0.000 0.767 11 P CB 0.308 32.001 31.700 -0.011 0.000 0.785 12 S N 2.579 118.277 115.700 -0.002 0.000 3.007 12 S HA 0.294 4.764 4.470 -0.000 0.000 0.312 12 S C 1.020 175.621 174.600 0.001 0.000 1.068 12 S CA 0.109 58.310 58.200 0.002 0.000 1.597 12 S CB -0.710 62.492 63.200 0.003 0.000 1.495 12 S HN 0.708 nan 8.310 nan 0.000 0.612 13 A N 1.943 124.764 122.820 0.002 0.000 2.270 13 A HA 0.068 4.388 4.320 -0.000 0.000 0.166 13 A C 1.477 179.063 177.584 0.003 0.000 2.220 13 A CA -0.301 51.737 52.037 0.002 0.000 1.443 13 A CB -0.239 18.761 19.000 -0.000 0.000 1.368 13 A HN 0.466 nan 8.150 nan 0.000 0.346 14 Q N 0.664 120.465 119.800 0.003 0.000 2.384 14 Q HA 0.130 4.470 4.340 -0.000 0.000 0.207 14 Q C 1.134 177.138 176.000 0.006 0.000 0.904 14 Q CA 0.773 56.578 55.803 0.003 0.000 0.933 14 Q CB 0.089 28.826 28.738 -0.002 0.000 1.077 14 Q HN 0.827 nan 8.270 nan 0.000 0.522 15 E N 0.923 121.128 120.200 0.008 0.000 2.187 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 15 E C -0.931 175.686 176.600 0.028 0.000 1.004 15 E CA 1.149 57.559 56.400 0.017 0.000 0.813 15 E CB -0.753 28.960 29.700 0.022 0.000 0.736 15 E HN 0.332 nan 8.360 nan 0.000 0.468 16 P HA -0.124 nan 4.420 nan 0.000 0.222 16 P C 1.255 178.573 177.300 0.030 0.000 1.147 16 P CA 0.647 63.761 63.100 0.024 0.000 0.790 16 P CB 0.112 31.820 31.700 0.012 0.000 0.780 17 L N -0.754 120.482 121.223 0.022 0.000 2.027 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 17 L C 2.253 179.133 176.870 0.017 0.000 1.074 17 L CA 1.801 56.653 54.840 0.021 0.000 0.745 17 L CB -1.319 40.746 42.059 0.011 0.000 0.898 17 L HN -0.147 nan 8.230 nan 0.000 0.433 18 V N 0.017 119.936 119.914 0.008 0.000 2.307 18 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 18 V C 2.299 178.420 176.094 0.046 0.000 1.045 18 V CA 1.665 63.963 62.300 -0.004 0.000 1.024 18 V CB -0.860 30.957 31.823 -0.010 0.000 0.651 18 V HN 0.465 nan 8.190 nan 0.000 0.449 19 N N 1.287 120.046 118.700 0.099 0.000 2.104 19 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 19 N C 1.944 177.565 175.510 0.185 0.000 1.024 19 N CA 1.734 54.914 53.050 0.216 0.000 0.853 19 N CB -0.963 37.636 38.487 0.186 0.000 1.008 19 N HN 0.518 nan 8.380 nan 0.000 0.424 20 G N 2.164 111.026 108.800 0.102 0.000 2.476 20 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 20 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 20 G C 1.575 176.532 174.900 0.095 0.000 1.164 20 G CA 1.153 46.305 45.100 0.087 0.000 0.768 20 G HN 0.513 nan 8.290 nan 0.000 0.560 21 I N -1.585 119.029 120.570 0.074 0.000 2.439 21 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 21 I C 2.527 178.681 176.117 0.062 0.000 1.139 21 I CA 1.878 63.220 61.300 0.070 0.000 1.438 21 I CB -0.477 37.541 38.000 0.030 0.000 1.085 21 I HN 0.280 nan 8.210 nan 0.000 0.427 22 Q N 1.615 121.449 119.800 0.057 0.000 2.124 22 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 22 Q C 2.213 178.261 176.000 0.081 0.000 0.977 22 Q CA 2.236 58.051 55.803 0.020 0.000 0.850 22 Q CB 0.030 28.727 28.738 -0.069 0.000 0.901 22 Q HN 0.541 nan 8.270 nan 0.000 0.429 23 V N 0.835 120.849 119.914 0.166 0.000 2.453 23 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 23 V C 2.286 178.442 176.094 0.103 0.000 1.048 23 V CA 1.318 63.719 62.300 0.167 0.000 1.049 23 V CB -0.469 31.444 31.823 0.151 0.000 0.672 23 V HN 0.402 nan 8.190 nan 0.000 0.457 24 L N -0.835 120.444 121.223 0.093 0.000 2.046 24 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 24 L C 2.526 179.433 176.870 0.062 0.000 1.077 24 L CA 2.105 56.996 54.840 0.085 0.000 0.747 24 L CB -0.489 41.633 42.059 0.106 0.000 0.896 24 L HN 0.368 nan 8.230 nan 0.000 0.432 25 M N -0.166 119.465 119.600 0.052 0.000 2.086 25 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 25 M C 2.119 178.433 176.300 0.023 0.000 1.067 25 M CA 1.834 57.152 55.300 0.030 0.000 1.116 25 M CB -0.063 32.549 32.600 0.020 0.000 1.348 25 M HN 0.206 nan 8.290 nan 0.000 0.407 26 E N 0.166 120.384 120.200 0.029 0.000 2.106 26 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 26 E C 1.589 178.208 176.600 0.031 0.000 0.984 26 E CA 1.416 57.832 56.400 0.025 0.000 0.806 26 E CB -0.393 29.332 29.700 0.043 0.000 0.750 26 E HN 0.698 nan 8.360 nan 0.000 0.458 27 N N 0.687 119.414 118.700 0.045 0.000 2.272 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 27 N C 1.878 177.406 175.510 0.031 0.000 1.014 27 N CA 1.116 54.190 53.050 0.040 0.000 0.870 27 N CB -0.055 38.461 38.487 0.049 0.000 0.975 27 N HN 0.075 nan 8.380 nan 0.000 0.433 28 S N 0.130 115.846 115.700 0.027 0.000 2.515 28 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 28 S C 0.695 175.304 174.600 0.014 0.000 0.987 28 S CA -0.067 58.145 58.200 0.021 0.000 0.936 28 S CB -0.162 63.047 63.200 0.015 0.000 0.766 28 S HN -0.072 nan 8.310 nan 0.000 0.528 29 V N 3.400 123.318 119.914 0.008 0.000 2.470 29 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 29 V C 0.566 176.659 176.094 -0.002 0.000 1.040 29 V CA 0.419 62.718 62.300 -0.003 0.000 1.008 29 V CB 0.007 31.823 31.823 -0.011 0.000 0.990 29 V HN 0.733 nan 8.190 nan 0.000 0.477 30 T N 0.322 114.875 114.554 -0.001 0.000 2.821 30 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 30 T C 0.805 175.505 174.700 0.000 0.000 1.313 30 T CA -0.064 62.036 62.100 0.001 0.000 1.012 30 T CB 1.569 70.442 68.868 0.009 0.000 1.298 30 T HN 0.263 nan 8.240 nan 0.000 0.502 31 S N 0.961 116.661 115.700 0.000 0.000 2.387 31 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 31 S C 2.128 176.737 174.600 0.015 0.000 1.035 31 S CA 2.000 60.203 58.200 0.004 0.000 1.014 31 S CB -0.603 62.600 63.200 0.005 0.000 0.836 31 S HN 0.963 nan 8.310 nan 0.000 0.466 32 S N 1.272 116.985 115.700 0.021 0.000 2.470 32 S HA 0.443 4.913 4.470 -0.000 0.000 0.222 32 S C 0.875 175.506 174.600 0.052 0.000 1.024 32 S CA 0.168 58.389 58.200 0.034 0.000 0.931 32 S CB -0.295 62.922 63.200 0.029 0.000 0.791 32 S HN 0.498 nan 8.310 nan 0.000 0.513 33 A N 1.809 124.655 122.820 0.043 0.000 2.498 33 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 33 A C -0.276 177.360 177.584 0.086 0.000 1.068 33 A CA -0.246 51.827 52.037 0.061 0.000 0.766 33 A CB -0.472 18.549 19.000 0.035 0.000 1.003 33 A HN 0.493 nan 8.150 nan 0.000 0.497 34 Y N 3.840 124.129 120.300 -0.019 0.000 2.465 34 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 34 Y C -1.854 174.023 175.900 -0.037 0.000 1.102 34 Y CA -2.011 56.072 58.100 -0.030 0.000 1.358 34 Y CB 0.246 38.685 38.460 -0.035 0.000 1.213 34 Y HN 0.523 nan 8.280 nan 0.000 0.525 35 P HA -0.021 nan 4.420 nan 0.000 0.257 35 P C -1.140 175.950 177.300 -0.350 0.000 1.189 35 P CA 0.446 63.316 63.100 -0.382 0.000 0.780 35 P CB 0.044 31.502 31.700 -0.403 0.000 0.772 36 N N 4.749 123.353 118.700 -0.160 0.000 2.527 36 N HA 0.154 4.894 4.740 -0.000 0.000 0.236 36 N C -1.261 174.198 175.510 -0.086 0.000 0.999 36 N CA -2.091 50.902 53.050 -0.095 0.000 0.935 36 N CB 1.028 39.502 38.487 -0.022 0.000 1.132 36 N HN 0.205 nan 8.380 nan 0.000 0.511 37 P HA -0.123 nan 4.420 nan 0.000 0.218 37 P C 0.871 178.127 177.300 -0.073 0.000 1.148 37 P CA 1.102 64.145 63.100 -0.094 0.000 0.822 37 P CB 0.350 31.986 31.700 -0.107 0.000 0.784 38 S N -0.073 115.605 115.700 -0.036 0.000 2.399 38 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 38 S C 2.031 176.645 174.600 0.023 0.000 1.022 38 S CA 0.900 59.104 58.200 0.007 0.000 0.983 38 S CB -0.838 62.411 63.200 0.081 0.000 0.803 38 S HN 0.163 nan 8.310 nan 0.000 0.480 39 I N 0.821 121.394 120.570 0.004 0.000 2.202 39 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 39 I C 2.302 178.410 176.117 -0.015 0.000 1.091 39 I CA 0.751 62.052 61.300 0.001 0.000 1.368 39 I CB -0.335 37.660 38.000 -0.008 0.000 1.058 39 I HN 0.261 nan 8.210 nan 0.000 0.410 40 L N 1.256 122.459 121.223 -0.033 0.000 2.042 40 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 40 L C 2.291 179.140 176.870 -0.036 0.000 1.076 40 L CA 1.878 56.695 54.840 -0.039 0.000 0.749 40 L CB -0.530 41.500 42.059 -0.048 0.000 0.893 40 L HN 0.122 nan 8.230 nan 0.000 0.432 41 I N -0.569 119.976 120.570 -0.043 0.000 2.226 41 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 41 I C 2.580 178.710 176.117 0.022 0.000 1.100 41 I CA 1.149 62.428 61.300 -0.035 0.000 1.374 41 I CB -0.619 37.316 38.000 -0.108 0.000 1.057 41 I HN 0.376 nan 8.210 nan 0.000 0.413 42 A N 1.724 124.569 122.820 0.040 0.000 1.865 42 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 42 A C 2.417 179.988 177.584 -0.022 0.000 1.191 42 A CA 2.228 54.286 52.037 0.036 0.000 0.623 42 A CB -0.752 18.267 19.000 0.033 0.000 0.826 42 A HN 0.537 nan 8.150 nan 0.000 0.444 43 M N -1.356 118.217 119.600 -0.046 0.000 2.229 43 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 43 M C 1.349 177.606 176.300 -0.072 0.000 1.063 43 M CA 1.941 57.188 55.300 -0.088 0.000 1.114 43 M CB -0.845 31.702 32.600 -0.089 0.000 1.387 43 M HN 0.202 nan 8.290 nan 0.000 0.420 44 N N 1.375 120.050 118.700 -0.041 0.000 2.216 44 N HA -0.026 4.714 4.740 -0.000 0.000 0.183 44 N C 1.645 177.141 175.510 -0.023 0.000 1.017 44 N CA 1.077 54.109 53.050 -0.030 0.000 0.861 44 N CB -0.294 38.180 38.487 -0.022 0.000 0.986 44 N HN 0.254 nan 8.380 nan 0.000 0.428 45 L N 0.480 121.696 121.223 -0.012 0.000 2.291 45 L HA 0.115 4.455 4.340 -0.000 0.000 0.214 45 L C 1.781 178.638 176.870 -0.020 0.000 1.120 45 L CA 0.780 55.621 54.840 0.001 0.000 0.799 45 L CB -0.626 41.455 42.059 0.036 0.000 0.925 45 L HN 0.071 nan 8.230 nan 0.000 0.446 46 A N -1.639 121.149 122.820 -0.052 0.000 2.197 46 A HA 0.549 4.868 4.320 -0.000 0.000 0.210 46 A C 1.101 178.624 177.584 -0.101 0.000 1.180 46 A CA 0.491 52.478 52.037 -0.083 0.000 0.846 46 A CB -0.189 18.732 19.000 -0.131 0.000 0.884 46 A HN 0.433 nan 8.150 nan 0.000 0.487 47 G N -0.542 108.204 108.800 -0.090 0.000 3.405 47 G HA2 0.362 4.322 3.960 -0.000 0.000 0.676 47 G HA3 0.362 4.322 3.960 -0.000 0.000 0.676 47 G C -0.029 174.784 174.900 -0.145 0.000 1.039 47 G CA -0.220 44.839 45.100 -0.070 0.000 0.855 47 G HN 1.489 nan 8.290 nan 0.000 0.443 48 A N 2.842 125.602 122.820 -0.101 0.000 2.407 48 A HA 0.723 5.043 4.320 -0.000 0.000 0.248 48 A C 0.936 178.524 177.584 0.007 0.000 1.082 48 A CA 0.296 52.261 52.037 -0.121 0.000 0.785 48 A CB 0.403 19.371 19.000 -0.053 0.000 1.020 48 A HN 0.962 nan 8.150 nan 0.000 0.489 49 Y N 0.891 121.188 120.300 -0.004 0.000 2.222 49 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 49 Y C 1.480 177.375 175.900 -0.008 0.000 1.123 49 Y CA 0.778 58.875 58.100 -0.004 0.000 1.120 49 Y CB -0.734 37.725 38.460 -0.002 0.000 1.060 49 Y HN 0.766 nan 8.280 nan 0.000 0.508 50 N N 1.847 120.652 118.700 0.175 0.000 2.508 50 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 50 N C 0.652 176.184 175.510 0.035 0.000 1.145 50 N CA -0.115 52.985 53.050 0.082 0.000 0.973 50 N CB 0.066 38.592 38.487 0.066 0.000 1.305 50 N HN 0.227 nan 8.380 nan 0.000 0.506 51 L N 2.174 123.413 121.223 0.027 0.000 2.265 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 51 L C 2.351 179.202 176.870 -0.031 0.000 1.117 51 L CA 1.075 55.915 54.840 -0.000 0.000 0.782 51 L CB -0.290 41.770 42.059 0.001 0.000 0.914 51 L HN 0.610 nan 8.230 nan 0.000 0.441 52 K N -0.001 120.380 120.400 -0.032 0.000 2.186 52 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 52 K C 2.205 178.765 176.600 -0.067 0.000 1.052 52 K CA 0.813 57.063 56.287 -0.062 0.000 0.965 52 K CB 0.151 32.622 32.500 -0.048 0.000 0.746 52 K HN 0.222 nan 8.250 nan 0.000 0.457 53 A N 1.250 124.047 122.820 -0.038 0.000 1.873 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 53 A C 2.045 179.602 177.584 -0.044 0.000 1.186 53 A CA 1.455 53.471 52.037 -0.035 0.000 0.616 53 A CB -0.574 18.419 19.000 -0.011 0.000 0.823 53 A HN 0.434 nan 8.150 nan 0.000 0.442 54 Q N -0.079 119.699 119.800 -0.037 0.000 2.096 54 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 54 Q C 2.118 178.091 176.000 -0.045 0.000 0.982 54 Q CA 2.227 58.010 55.803 -0.034 0.000 0.850 54 Q CB -0.184 28.540 28.738 -0.024 0.000 0.901 54 Q HN 0.687 nan 8.270 nan 0.000 0.422 55 K N -0.134 120.211 120.400 -0.093 0.000 2.025 55 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 55 K C 2.184 178.632 176.600 -0.253 0.000 1.049 55 K CA 1.162 57.334 56.287 -0.191 0.000 0.933 55 K CB -0.259 32.062 32.500 -0.298 0.000 0.714 55 K HN 0.253 nan 8.250 nan 0.000 0.438 56 L N 1.421 122.520 121.223 -0.206 0.000 1.989 56 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 56 L C 2.097 178.949 176.870 -0.031 0.000 1.071 56 L CA 1.552 56.309 54.840 -0.138 0.000 0.749 56 L CB -0.875 41.127 42.059 -0.094 0.000 0.890 56 L HN 0.308 nan 8.230 nan 0.000 0.431 57 L N -0.725 120.480 121.223 -0.030 0.000 2.017 57 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 57 L C 2.407 179.287 176.870 0.017 0.000 1.073 57 L CA 2.491 57.319 54.840 -0.019 0.000 0.745 57 L CB -1.279 40.760 42.059 -0.033 0.000 0.894 57 L HN 0.397 nan 8.230 nan 0.000 0.432 58 T N -1.182 113.407 114.554 0.058 0.000 2.665 58 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 58 T C 1.751 176.563 174.700 0.186 0.000 1.035 58 T CA 1.979 64.147 62.100 0.112 0.000 1.151 58 T CB -0.476 68.495 68.868 0.172 0.000 0.862 58 T HN 0.268 nan 8.240 nan 0.000 0.438 59 Y N 1.904 122.177 120.300 -0.045 0.000 2.145 59 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 59 Y C 2.727 178.596 175.900 -0.052 0.000 1.145 59 Y CA 0.503 58.578 58.100 -0.041 0.000 1.148 59 Y CB -0.937 37.504 38.460 -0.032 0.000 0.981 59 Y HN 0.349 nan 8.280 nan 0.000 0.507 60 Q N -0.932 118.930 119.800 0.105 0.000 2.061 60 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 60 Q C 2.124 178.097 176.000 -0.045 0.000 0.984 60 Q CA 1.382 57.188 55.803 0.006 0.000 0.846 60 Q CB -0.427 28.287 28.738 -0.041 0.000 0.902 60 Q HN 0.282 nan 8.270 nan 0.000 0.421 61 L N 0.193 121.385 121.223 -0.052 0.000 2.042 61 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 61 L C 1.108 177.938 176.870 -0.066 0.000 1.076 61 L CA 1.451 56.244 54.840 -0.080 0.000 0.749 61 L CB -0.745 41.270 42.059 -0.074 0.000 0.893 61 L HN 0.283 nan 8.230 nan 0.000 0.432 62 M N -1.144 118.422 119.600 -0.057 0.000 2.245 62 M HA 0.041 4.521 4.480 -0.000 0.000 0.330 62 M C 1.548 177.805 176.300 -0.071 0.000 1.098 62 M CA 1.008 56.260 55.300 -0.080 0.000 1.172 62 M CB 0.665 33.185 32.600 -0.133 0.000 1.467 62 M HN 0.364 nan 8.290 nan 0.000 0.454 63 S N -0.628 115.033 115.700 -0.064 0.000 2.608 63 S HA -0.167 4.303 4.470 -0.000 0.000 0.256 63 S C 0.425 175.005 174.600 -0.034 0.000 1.270 63 S CA 0.933 59.105 58.200 -0.048 0.000 1.465 63 S CB -2.330 60.841 63.200 -0.048 0.000 1.833 63 S HN 1.103 nan 8.310 nan 0.000 0.641 64 S N 2.052 117.726 115.700 -0.042 0.000 2.962 64 S HA 0.326 4.796 4.470 -0.000 0.000 0.320 64 S C 0.073 174.667 174.600 -0.009 0.000 1.186 64 S CA 0.382 58.560 58.200 -0.036 0.000 1.180 64 S CB -0.045 63.110 63.200 -0.075 0.000 1.491 64 S HN 0.543 nan 8.310 nan 0.000 0.556 65 D N 2.905 123.307 120.400 0.004 0.000 7.932 65 D HA -0.182 4.458 4.640 -0.000 0.000 0.126 65 D C 0.526 176.841 176.300 0.025 0.000 1.199 65 D CA 0.456 54.466 54.000 0.017 0.000 0.846 65 D CB -0.192 40.626 40.800 0.030 0.000 1.666 65 D HN 0.622 nan 8.370 nan 0.000 0.958 66 N N 3.282 121.991 118.700 0.015 0.000 2.635 66 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 66 N C 0.926 176.456 175.510 0.032 0.000 1.155 66 N CA 0.525 53.587 53.050 0.020 0.000 0.927 66 N CB -0.157 38.334 38.487 0.006 0.000 0.976 66 N HN 0.616 nan 8.380 nan 0.000 0.448 67 N N 0.239 118.960 118.700 0.035 0.000 2.405 67 N HA -0.010 4.729 4.740 -0.000 0.000 0.175 67 N C 0.007 175.549 175.510 0.054 0.000 1.051 67 N CA 0.196 53.269 53.050 0.037 0.000 0.899 67 N CB 0.294 38.798 38.487 0.028 0.000 1.000 67 N HN 0.102 nan 8.380 nan 0.000 0.451 68 D N 0.791 121.235 120.400 0.074 0.000 2.349 68 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 68 D C 0.218 176.619 176.300 0.168 0.000 1.029 68 D CA 0.389 54.451 54.000 0.104 0.000 0.879 68 D CB 0.320 41.188 40.800 0.113 0.000 0.906 68 D HN 0.228 nan 8.370 nan 0.000 0.528 69 L N 1.203 122.523 121.223 0.162 0.000 2.312 69 L HA 0.261 4.601 4.340 -0.000 0.000 0.281 69 L C 1.052 177.964 176.870 0.070 0.000 1.070 69 L CA -0.636 54.357 54.840 0.255 0.000 0.805 69 L CB 1.298 43.479 42.059 0.204 0.000 1.174 69 L HN -0.082 nan 8.230 nan 0.000 0.434 70 T N -1.387 113.074 114.554 -0.154 0.000 2.849 70 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 70 T C 1.429 176.072 174.700 -0.095 0.000 1.004 70 T CA -0.597 61.376 62.100 -0.213 0.000 1.021 70 T CB 1.274 69.888 68.868 -0.423 0.000 1.013 70 T HN 0.500 nan 8.240 nan 0.000 0.527 71 I N 1.308 121.838 120.570 -0.066 0.000 2.143 71 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 71 I C 2.599 178.670 176.117 -0.077 0.000 1.068 71 I CA 2.227 63.490 61.300 -0.061 0.000 1.326 71 I CB -0.790 37.172 38.000 -0.063 0.000 1.028 71 I HN 0.987 nan 8.210 nan 0.000 0.412 72 G N -1.323 107.433 108.800 -0.073 0.000 2.402 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 72 G C 1.346 176.284 174.900 0.063 0.000 1.162 72 G CA 0.736 45.818 45.100 -0.031 0.000 0.777 72 G HN 0.482 nan 8.290 nan 0.000 0.539 73 H N -0.744 118.330 119.070 0.006 0.000 2.267 73 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 73 H C 2.593 177.902 175.328 -0.031 0.000 1.080 73 H CA 0.751 56.804 56.048 0.008 0.000 1.278 73 H CB -0.017 29.765 29.762 0.033 0.000 1.365 73 H HN 0.168 nan 8.280 nan 0.000 0.489 74 L N 0.608 121.901 121.223 0.117 0.000 1.978 74 L HA -0.166 4.174 4.340 -0.000 0.000 0.218 74 L C 2.738 179.591 176.870 -0.029 0.000 1.075 74 L CA 2.064 56.920 54.840 0.026 0.000 0.767 74 L CB -1.369 40.693 42.059 0.003 0.000 0.890 74 L HN 0.400 nan 8.230 nan 0.000 0.434 75 G N -1.067 107.698 108.800 -0.058 0.000 2.476 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 75 G C 1.580 176.407 174.900 -0.121 0.000 1.164 75 G CA 0.958 45.994 45.100 -0.106 0.000 0.768 75 G HN 0.331 nan 8.290 nan 0.000 0.560 76 L N 0.834 121.997 121.223 -0.101 0.000 2.046 76 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 76 L C 3.139 179.933 176.870 -0.127 0.000 1.077 76 L CA 1.991 56.748 54.840 -0.137 0.000 0.747 76 L CB -1.151 40.864 42.059 -0.073 0.000 0.896 76 L HN 0.187 nan 8.230 nan 0.000 0.432 77 T N -0.549 113.955 114.554 -0.083 0.000 2.777 77 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 77 T C 2.028 176.677 174.700 -0.086 0.000 1.040 77 T CA 1.290 63.340 62.100 -0.083 0.000 1.141 77 T CB -0.164 68.666 68.868 -0.063 0.000 0.868 77 T HN 0.201 nan 8.240 nan 0.000 0.444 78 I N 0.776 121.296 120.570 -0.084 0.000 2.226 78 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 78 I C 2.462 178.521 176.117 -0.095 0.000 1.100 78 I CA 1.344 62.595 61.300 -0.081 0.000 1.374 78 I CB -0.307 37.646 38.000 -0.079 0.000 1.057 78 I HN 0.278 nan 8.210 nan 0.000 0.413 79 M N -0.047 119.476 119.600 -0.128 0.000 2.200 79 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 79 M C 2.585 178.807 176.300 -0.130 0.000 1.066 79 M CA 1.562 56.774 55.300 -0.146 0.000 1.127 79 M CB -0.495 31.968 32.600 -0.228 0.000 1.379 79 M HN 0.284 nan 8.290 nan 0.000 0.420 80 A N 1.305 124.046 122.820 -0.131 0.000 1.851 80 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 80 A C 2.126 179.668 177.584 -0.070 0.000 1.195 80 A CA 1.599 53.575 52.037 -0.101 0.000 0.622 80 A CB -1.152 17.791 19.000 -0.096 0.000 0.831 80 A HN 0.444 nan 8.150 nan 0.000 0.444 81 L N -0.725 120.459 121.223 -0.066 0.000 2.043 81 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 81 L C 2.826 179.669 176.870 -0.044 0.000 1.075 81 L CA 1.973 56.783 54.840 -0.049 0.000 0.752 81 L CB -1.141 40.886 42.059 -0.054 0.000 0.891 81 L HN 0.403 nan 8.230 nan 0.000 0.432 82 T N -0.720 113.802 114.554 -0.052 0.000 2.746 82 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 82 T C 1.990 176.668 174.700 -0.037 0.000 1.039 82 T CA 1.647 63.720 62.100 -0.045 0.000 1.142 82 T CB -0.268 68.569 68.868 -0.053 0.000 0.866 82 T HN 0.555 nan 8.240 nan 0.000 0.444 83 S N 0.587 116.261 115.700 -0.043 0.000 2.547 83 S HA 0.063 4.533 4.470 -0.000 0.000 0.235 83 S C 1.740 176.328 174.600 -0.021 0.000 0.980 83 S CA 0.460 58.642 58.200 -0.031 0.000 0.941 83 S CB -0.170 63.008 63.200 -0.036 0.000 0.763 83 S HN 0.228 nan 8.310 nan 0.000 0.532 84 S N -0.165 115.524 115.700 -0.019 0.000 2.568 84 S HA 0.271 4.741 4.470 -0.000 0.000 0.232 84 S C 0.367 174.966 174.600 -0.002 0.000 0.975 84 S CA -0.108 58.089 58.200 -0.005 0.000 0.949 84 S CB -0.626 62.577 63.200 0.005 0.000 0.829 84 S HN 0.686 nan 8.310 nan 0.000 0.479 85 c N 2.658 121.251 118.600 -0.011 0.000 4.365 85 c HA -0.122 4.448 4.570 -0.000 0.000 0.299 85 c C 0.409 174.491 174.090 -0.013 0.000 1.409 85 c CA 0.176 56.498 56.329 -0.011 0.000 2.007 85 c CB -2.101 40.407 42.510 -0.004 0.000 1.264 85 c HN 0.436 nan 8.230 nan 0.000 0.777 86 R N 0.747 121.235 120.500 -0.020 0.000 2.589 86 R HA 0.401 4.741 4.340 -0.000 0.000 0.293 86 R C -0.200 176.078 176.300 -0.037 0.000 0.963 86 R CA -0.540 55.542 56.100 -0.029 0.000 0.905 86 R CB 0.971 31.251 30.300 -0.033 0.000 1.144 86 R HN 0.362 nan 8.270 nan 0.000 0.459 87 D N 3.506 123.881 120.400 -0.040 0.000 2.344 87 D HA 0.116 4.756 4.640 -0.000 0.000 0.253 87 D C -1.438 174.835 176.300 -0.045 0.000 1.255 87 D CA -1.839 52.137 54.000 -0.040 0.000 0.894 87 D CB 1.104 41.881 40.800 -0.037 0.000 1.067 87 D HN 0.147 nan 8.370 nan 0.000 0.492 88 P HA 0.017 nan 4.420 nan 0.000 0.221 88 P C 0.957 178.231 177.300 -0.043 0.000 1.145 88 P CA 0.940 64.012 63.100 -0.048 0.000 0.795 88 P CB 0.062 31.732 31.700 -0.049 0.000 0.775 89 G N 0.674 109.451 108.800 -0.039 0.000 2.672 89 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.324 89 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.324 89 G C 1.138 176.020 174.900 -0.030 0.000 1.286 89 G CA 0.917 45.997 45.100 -0.034 0.000 1.004 89 G HN 0.266 nan 8.290 nan 0.000 0.548 90 D N 0.496 120.879 120.400 -0.028 0.000 2.220 90 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 90 D C 2.444 178.731 176.300 -0.021 0.000 1.001 90 D CA 1.893 55.880 54.000 -0.022 0.000 0.875 90 D CB -0.257 40.531 40.800 -0.021 0.000 0.921 90 D HN 0.613 nan 8.370 nan 0.000 0.454 91 K N -0.503 119.882 120.400 -0.026 0.000 2.211 91 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 91 K C 2.135 178.719 176.600 -0.028 0.000 1.047 91 K CA 0.698 56.970 56.287 -0.025 0.000 0.935 91 K CB 0.127 32.608 32.500 -0.031 0.000 0.728 91 K HN 0.094 nan 8.250 nan 0.000 0.452 92 V N 1.254 121.149 119.914 -0.032 0.000 2.379 92 V HA -0.229 3.890 4.120 -0.000 0.000 0.245 92 V C 2.319 178.397 176.094 -0.028 0.000 1.044 92 V CA 2.142 64.421 62.300 -0.035 0.000 1.036 92 V CB -0.337 31.463 31.823 -0.037 0.000 0.664 92 V HN 0.391 nan 8.190 nan 0.000 0.453 93 S N 0.162 115.850 115.700 -0.021 0.000 2.387 93 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 93 S C 1.972 176.566 174.600 -0.009 0.000 1.026 93 S CA 1.261 59.453 58.200 -0.014 0.000 0.972 93 S CB -0.587 62.606 63.200 -0.011 0.000 0.814 93 S HN 0.510 nan 8.310 nan 0.000 0.477 94 I N 1.035 121.600 120.570 -0.008 0.000 2.208 94 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 94 I C 2.492 178.608 176.117 -0.001 0.000 1.097 94 I CA 1.134 62.433 61.300 -0.002 0.000 1.363 94 I CB -0.353 37.647 38.000 -0.001 0.000 1.051 94 I HN 0.273 nan 8.210 nan 0.000 0.413 95 L N 0.563 121.779 121.223 -0.013 0.000 2.072 95 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 95 L C 2.475 179.334 176.870 -0.019 0.000 1.079 95 L CA 1.732 56.559 54.840 -0.021 0.000 0.752 95 L CB -0.695 41.339 42.059 -0.042 0.000 0.906 95 L HN 0.161 nan 8.230 nan 0.000 0.436 96 Q N 0.021 119.810 119.800 -0.020 0.000 2.096 96 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 96 Q C 2.268 178.273 176.000 0.008 0.000 0.982 96 Q CA 1.933 57.727 55.803 -0.014 0.000 0.850 96 Q CB -0.172 28.556 28.738 -0.016 0.000 0.901 96 Q HN 0.476 nan 8.270 nan 0.000 0.422 97 R N -0.346 120.161 120.500 0.012 0.000 2.092 97 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 97 R C 2.424 178.749 176.300 0.042 0.000 1.119 97 R CA 1.484 57.599 56.100 0.024 0.000 0.970 97 R CB -0.305 30.006 30.300 0.018 0.000 0.864 97 R HN 0.457 nan 8.270 nan 0.000 0.440 98 Q N -0.022 119.803 119.800 0.042 0.000 2.046 98 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 98 Q C 2.098 178.167 176.000 0.115 0.000 0.975 98 Q CA 1.228 57.074 55.803 0.071 0.000 0.836 98 Q CB 0.078 28.850 28.738 0.058 0.000 0.896 98 Q HN 0.173 nan 8.270 nan 0.000 0.428 99 M N 0.273 119.922 119.600 0.081 0.000 2.296 99 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 99 M C 1.473 177.865 176.300 0.154 0.000 1.064 99 M CA 1.361 56.731 55.300 0.117 0.000 1.109 99 M CB -0.643 31.956 32.600 -0.002 0.000 1.396 99 M HN 0.218 nan 8.290 nan 0.000 0.430 100 E N -0.002 120.258 120.200 0.099 0.000 2.265 100 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 100 E C 1.177 177.844 176.600 0.112 0.000 0.996 100 E CA 0.536 56.993 56.400 0.094 0.000 0.832 100 E CB -0.056 29.679 29.700 0.059 0.000 0.756 100 E HN 0.524 nan 8.360 nan 0.000 0.491 101 N N -0.481 118.294 118.700 0.125 0.000 2.236 101 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 101 N C -0.652 174.933 175.510 0.125 0.000 1.114 101 N CA -0.099 53.011 53.050 0.101 0.000 0.859 101 N CB 0.311 38.841 38.487 0.072 0.000 0.982 101 N HN 0.125 nan 8.380 nan 0.000 0.493 102 W N 2.006 123.332 121.300 0.043 0.000 2.272 102 W HA 0.482 5.142 4.660 -0.000 0.000 0.318 102 W C -0.418 176.157 176.519 0.095 0.000 1.255 102 W CA -0.192 57.191 57.345 0.063 0.000 1.200 102 W CB 0.591 30.088 29.460 0.063 0.000 1.170 102 W HN -0.074 nan 8.180 nan 0.000 0.549 103 A N 7.179 129.338 122.820 -1.100 0.000 2.587 103 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 103 A C -2.794 173.915 177.584 -1.458 0.000 1.087 103 A CA -1.448 49.974 52.037 -1.025 0.000 0.692 103 A CB 1.497 20.253 19.000 -0.407 0.000 1.291 103 A HN 0.454 nan 8.150 nan 0.000 0.407 104 P HA 0.178 nan 4.420 nan 0.000 0.280 104 P C 0.870 178.037 177.300 -0.222 0.000 1.244 104 P CA 0.195 63.084 63.100 -0.352 0.000 0.784 104 P CB 1.553 33.350 31.700 0.162 0.000 0.913 105 S N 1.756 117.361 115.700 -0.159 0.000 2.402 105 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 105 S C 0.926 175.487 174.600 -0.064 0.000 1.030 105 S CA 1.120 59.255 58.200 -0.107 0.000 1.003 105 S CB -0.518 62.636 63.200 -0.077 0.000 0.813 105 S HN 0.731 nan 8.310 nan 0.000 0.477 106 S N 0.168 115.850 115.700 -0.030 0.000 2.567 106 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 106 S C -3.282 171.346 174.600 0.046 0.000 1.152 106 S CA -1.183 57.017 58.200 -0.001 0.000 0.835 106 S CB 1.253 64.451 63.200 -0.003 0.000 1.115 106 S HN 0.013 nan 8.310 nan 0.000 0.459 107 P HA 0.341 nan 4.420 nan 0.000 0.261 107 P C -0.651 176.694 177.300 0.076 0.000 1.650 107 P CA 0.386 63.526 63.100 0.067 0.000 0.846 107 P CB -1.196 30.527 31.700 0.039 0.000 1.758 108 N N -1.269 117.485 118.700 0.089 0.000 3.348 108 N HA 0.153 4.893 4.740 -0.000 0.000 0.160 108 N C -0.779 174.768 175.510 0.061 0.000 1.096 108 N CA -0.226 52.872 53.050 0.079 0.000 2.544 108 N CB 0.170 38.685 38.487 0.047 0.000 1.374 108 N HN 0.075 nan 8.380 nan 0.000 0.748 109 A N 1.178 124.039 122.820 0.069 0.000 2.286 109 A HA 0.369 4.689 4.320 -0.000 0.000 0.286 109 A C 0.508 178.071 177.584 -0.035 0.000 1.097 109 A CA -0.357 51.664 52.037 -0.028 0.000 0.821 109 A CB 0.407 19.331 19.000 -0.127 0.000 1.076 109 A HN 0.334 nan 8.150 nan 0.000 0.490 110 E N 1.320 121.477 120.200 -0.071 0.000 2.465 110 E HA 0.078 4.428 4.350 -0.000 0.000 0.260 110 E C 0.922 177.471 176.600 -0.085 0.000 0.980 110 E CA 0.474 56.845 56.400 -0.049 0.000 0.927 110 E CB 0.448 30.114 29.700 -0.056 0.000 0.934 110 E HN 0.659 nan 8.360 nan 0.000 0.459 111 A N 4.076 126.919 122.820 0.039 0.000 1.986 111 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 111 A C 2.192 179.827 177.584 0.084 0.000 1.171 111 A CA 2.203 54.334 52.037 0.157 0.000 0.640 111 A CB -0.823 18.263 19.000 0.143 0.000 0.811 111 A HN 0.825 nan 8.150 nan 0.000 0.451 112 S N -0.194 115.502 115.700 -0.005 0.000 2.469 112 S HA 0.114 4.584 4.470 -0.000 0.000 0.238 112 S C 1.764 176.368 174.600 0.006 0.000 0.998 112 S CA 1.060 59.261 58.200 0.002 0.000 0.957 112 S CB -0.518 62.651 63.200 -0.051 0.000 0.764 112 S HN 0.932 nan 8.310 nan 0.000 0.514 113 A N 0.229 122.961 122.820 -0.147 0.000 2.209 113 A HA 0.317 4.637 4.320 -0.000 0.000 0.212 113 A C 1.240 178.756 177.584 -0.114 0.000 1.158 113 A CA 0.421 52.349 52.037 -0.183 0.000 0.742 113 A CB -0.715 18.085 19.000 -0.333 0.000 0.790 113 A HN 0.571 nan 8.150 nan 0.000 0.472 114 F N -2.798 117.299 119.950 0.245 0.000 2.727 114 F HA 0.193 4.720 4.527 -0.000 0.000 0.302 114 F C 1.533 177.444 175.800 0.185 0.000 1.097 114 F CA -0.751 57.413 58.000 0.273 0.000 1.330 114 F CB -0.642 38.533 39.000 0.292 0.000 1.084 114 F HN 0.386 nan 8.300 nan 0.000 0.578 115 Y N 1.032 121.423 120.300 0.153 0.000 2.133 115 Y HA -0.044 4.506 4.550 -0.000 0.000 0.287 115 Y C 2.531 178.422 175.900 -0.015 0.000 1.134 115 Y CA 1.794 59.934 58.100 0.067 0.000 1.133 115 Y CB -0.744 37.734 38.460 0.030 0.000 0.987 115 Y HN 0.064 nan 8.280 nan 0.000 0.502 116 G N 0.035 108.873 108.800 0.062 0.000 2.440 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 116 G C -0.660 174.071 174.900 -0.282 0.000 1.154 116 G CA 0.975 46.022 45.100 -0.088 0.000 0.767 116 G HN 0.359 nan 8.290 nan 0.000 0.552 117 P HA -0.001 nan 4.420 nan 0.000 0.218 117 P C 2.208 179.034 177.300 -0.790 0.000 1.149 117 P CA 1.359 64.009 63.100 -0.749 0.000 0.817 117 P CB 0.055 31.090 31.700 -1.107 0.000 0.785 118 S N -0.680 114.667 115.700 -0.587 0.000 2.355 118 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 118 S C 1.737 176.067 174.600 -0.450 0.000 1.031 118 S CA 0.876 58.748 58.200 -0.548 0.000 0.993 118 S CB -1.085 61.968 63.200 -0.245 0.000 0.859 118 S HN 0.027 nan 8.310 nan 0.000 0.453 119 L N 1.913 122.876 121.223 -0.435 0.000 2.013 119 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 119 L C 2.573 179.272 176.870 -0.286 0.000 1.073 119 L CA 1.994 56.631 54.840 -0.338 0.000 0.753 119 L CB -1.503 40.359 42.059 -0.328 0.000 0.890 119 L HN 0.301 nan 8.230 nan 0.000 0.432 120 A N -0.624 122.009 122.820 -0.311 0.000 1.883 120 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 120 A C 2.306 179.722 177.584 -0.280 0.000 1.186 120 A CA 2.036 53.912 52.037 -0.268 0.000 0.624 120 A CB -0.793 18.036 19.000 -0.286 0.000 0.822 120 A HN 0.435 nan 8.150 nan 0.000 0.444 121 I N -0.746 119.591 120.570 -0.387 0.000 2.361 121 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 121 I C 2.411 178.369 176.117 -0.265 0.000 1.133 121 I CA 1.025 62.111 61.300 -0.356 0.000 1.413 121 I CB -0.269 37.414 38.000 -0.529 0.000 1.073 121 I HN 0.400 nan 8.210 nan 0.000 0.424 122 L N 1.297 122.368 121.223 -0.253 0.000 1.994 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.605 179.389 176.870 -0.145 0.000 1.071 122 L CA 2.240 56.974 54.840 -0.175 0.000 0.745 122 L CB -0.914 41.060 42.059 -0.141 0.000 0.892 122 L HN 0.184 nan 8.230 nan 0.000 0.431 123 A N -0.678 122.049 122.820 -0.155 0.000 1.883 123 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 123 A C 2.165 179.683 177.584 -0.110 0.000 1.186 123 A CA 2.046 54.005 52.037 -0.129 0.000 0.624 123 A CB -0.969 17.952 19.000 -0.132 0.000 0.822 123 A HN 0.436 nan 8.150 nan 0.000 0.444 124 L N -0.560 120.590 121.223 -0.122 0.000 2.046 124 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 124 L C 2.812 179.625 176.870 -0.094 0.000 1.077 124 L CA 1.684 56.463 54.840 -0.102 0.000 0.747 124 L CB -1.405 40.587 42.059 -0.112 0.000 0.896 124 L HN 0.657 nan 8.230 nan 0.000 0.432 125 c N -0.707 117.826 118.600 -0.112 0.000 2.422 125 c HA -0.180 4.390 4.570 -0.000 0.000 0.279 125 c C 2.744 176.790 174.090 -0.074 0.000 1.305 125 c CA 0.723 56.993 56.329 -0.099 0.000 1.757 125 c CB -0.685 41.751 42.510 -0.124 0.000 1.962 125 c HN 0.574 nan 8.230 nan 0.000 0.499 126 Q N -0.300 119.457 119.800 -0.073 0.000 2.230 126 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 126 Q C 2.187 178.158 176.000 -0.048 0.000 0.963 126 Q CA 1.008 56.778 55.803 -0.055 0.000 0.866 126 Q CB 0.067 28.771 28.738 -0.057 0.000 0.931 126 Q HN 0.597 nan 8.270 nan 0.000 0.452 127 K N 0.070 120.439 120.400 -0.053 0.000 2.242 127 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 127 K C 0.319 176.896 176.600 -0.037 0.000 1.050 127 K CA 0.525 56.786 56.287 -0.044 0.000 0.981 127 K CB 0.354 32.826 32.500 -0.047 0.000 0.795 127 K HN 0.101 nan 8.250 nan 0.000 0.477 128 N N 0.412 119.088 118.700 -0.041 0.000 2.932 128 N HA -0.026 4.714 4.740 -0.000 0.000 0.242 128 N C 0.364 175.850 175.510 -0.041 0.000 1.351 128 N CA 0.035 53.064 53.050 -0.035 0.000 0.785 128 N CB 0.811 39.280 38.487 -0.030 0.000 1.501 128 N HN -0.101 nan 8.380 nan 0.000 0.584 129 S N 1.422 117.098 115.700 -0.040 0.000 2.368 129 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 129 S C 1.495 176.068 174.600 -0.044 0.000 1.030 129 S CA 1.156 59.328 58.200 -0.046 0.000 0.999 129 S CB -0.189 62.988 63.200 -0.038 0.000 0.844 129 S HN 0.724 nan 8.310 nan 0.000 0.459 130 E N 1.774 121.954 120.200 -0.033 0.000 2.072 130 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 130 E C 2.130 178.711 176.600 -0.032 0.000 0.985 130 E CA 0.921 57.302 56.400 -0.032 0.000 0.801 130 E CB -0.479 29.210 29.700 -0.018 0.000 0.750 130 E HN 0.665 nan 8.360 nan 0.000 0.452 131 A N -0.077 122.727 122.820 -0.026 0.000 2.067 131 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 131 A C 2.224 179.794 177.584 -0.023 0.000 1.158 131 A CA 1.730 53.755 52.037 -0.019 0.000 0.661 131 A CB -0.492 18.497 19.000 -0.018 0.000 0.801 131 A HN 0.289 nan 8.150 nan 0.000 0.452 132 T N -0.072 114.459 114.554 -0.038 0.000 3.014 132 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 132 T C 1.747 176.426 174.700 -0.035 0.000 1.078 132 T CA 0.448 62.520 62.100 -0.047 0.000 1.135 132 T CB -0.247 68.575 68.868 -0.078 0.000 0.895 132 T HN 0.344 nan 8.240 nan 0.000 0.480 133 L N 1.249 122.444 121.223 -0.047 0.000 2.011 133 L HA -0.196 4.144 4.340 -0.000 0.000 0.225 133 L C -0.635 176.225 176.870 -0.018 0.000 1.084 133 L CA 2.372 57.172 54.840 -0.067 0.000 0.791 133 L CB -1.415 40.529 42.059 -0.192 0.000 0.898 133 L HN 0.214 nan 8.230 nan 0.000 0.440 134 P HA -0.205 nan 4.420 nan 0.000 0.214 134 P C 1.781 179.149 177.300 0.112 0.000 1.163 134 P CA 1.670 64.807 63.100 0.061 0.000 0.889 134 P CB 0.004 31.738 31.700 0.057 0.000 0.790 135 I N -0.806 119.819 120.570 0.093 0.000 2.226 135 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 135 I C 2.328 178.548 176.117 0.171 0.000 1.100 135 I CA 1.630 63.006 61.300 0.127 0.000 1.374 135 I CB -0.827 37.208 38.000 0.058 0.000 1.057 135 I HN -0.089 nan 8.210 nan 0.000 0.413 136 A N 0.115 123.012 122.820 0.129 0.000 1.969 136 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 136 A C 2.430 180.281 177.584 0.445 0.000 1.169 136 A CA 1.223 53.377 52.037 0.196 0.000 0.635 136 A CB -0.727 18.268 19.000 -0.008 0.000 0.810 136 A HN 0.236 nan 8.150 nan 0.000 0.445 137 V N -0.190 119.964 119.914 0.399 0.000 2.307 137 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 137 V C 2.613 178.881 176.094 0.290 0.000 1.045 137 V CA 2.224 64.746 62.300 0.369 0.000 1.024 137 V CB -0.708 31.268 31.823 0.256 0.000 0.651 137 V HN 0.635 nan 8.190 nan 0.000 0.449 138 R N -0.818 119.843 120.500 0.268 0.000 2.080 138 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 138 R C 2.278 178.760 176.300 0.304 0.000 1.137 138 R CA 2.319 58.569 56.100 0.251 0.000 0.943 138 R CB -0.482 29.975 30.300 0.263 0.000 0.846 138 R HN 0.480 nan 8.270 nan 0.000 0.431 139 F N 0.989 121.063 119.950 0.207 0.000 2.126 139 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 139 F C 2.082 177.925 175.800 0.072 0.000 1.096 139 F CA 1.578 59.675 58.000 0.161 0.000 1.255 139 F CB -0.575 38.453 39.000 0.046 0.000 0.997 139 F HN 0.121 nan 8.300 nan 0.000 0.479 140 A N 0.307 123.203 122.820 0.126 0.000 1.865 140 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 140 A C 2.280 179.824 177.584 -0.067 0.000 1.191 140 A CA 2.034 54.088 52.037 0.029 0.000 0.623 140 A CB -0.778 18.426 19.000 0.341 0.000 0.826 140 A HN 0.464 nan 8.150 nan 0.000 0.444 141 K N -1.128 119.280 120.400 0.013 0.000 1.991 141 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 141 K C 2.192 178.751 176.600 -0.069 0.000 1.049 141 K CA 1.878 58.159 56.287 -0.009 0.000 0.932 141 K CB -0.637 31.884 32.500 0.035 0.000 0.717 141 K HN 0.434 nan 8.250 nan 0.000 0.441 142 T N 1.748 116.261 114.554 -0.068 0.000 2.685 142 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 142 T C 1.666 176.184 174.700 -0.302 0.000 1.034 142 T CA 1.221 63.261 62.100 -0.101 0.000 1.149 142 T CB -0.206 68.670 68.868 0.014 0.000 0.860 142 T HN 0.038 nan 8.240 nan 0.000 0.449 143 L N 0.367 121.275 121.223 -0.525 0.000 2.093 143 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 143 L C 2.084 178.779 176.870 -0.292 0.000 1.085 143 L CA 1.306 55.760 54.840 -0.644 0.000 0.755 143 L CB -0.879 40.700 42.059 -0.800 0.000 0.904 143 L HN 0.177 nan 8.230 nan 0.000 0.435 144 L N -0.363 120.747 121.223 -0.188 0.000 1.976 144 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 144 L C 2.551 179.386 176.870 -0.058 0.000 1.071 144 L CA 2.178 56.963 54.840 -0.091 0.000 0.746 144 L CB -1.218 40.807 42.059 -0.056 0.000 0.890 144 L HN 0.279 nan 8.230 nan 0.000 0.432 145 A N -0.999 121.792 122.820 -0.050 0.000 2.019 145 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 145 A C 1.315 178.904 177.584 0.009 0.000 1.164 145 A CA 0.884 52.913 52.037 -0.014 0.000 0.644 145 A CB -1.082 17.915 19.000 -0.004 0.000 0.805 145 A HN 0.593 nan 8.150 nan 0.000 0.449 146 N N -0.352 118.352 118.700 0.005 0.000 2.407 146 N HA 0.098 4.838 4.740 -0.000 0.000 0.250 146 N C 0.730 176.285 175.510 0.076 0.000 1.236 146 N CA 0.903 54.002 53.050 0.081 0.000 0.879 146 N CB 0.625 39.193 38.487 0.135 0.000 1.088 146 N HN 0.108 nan 8.380 nan 0.000 0.450 147 S N 0.281 116.037 115.700 0.092 0.000 2.539 147 S HA 0.063 4.533 4.470 -0.000 0.000 0.226 147 S C 0.420 175.076 174.600 0.095 0.000 1.054 147 S CA -0.412 57.833 58.200 0.076 0.000 0.910 147 S CB -0.020 63.213 63.200 0.055 0.000 0.818 147 S HN 0.683 nan 8.310 nan 0.000 0.490 148 S N 3.284 119.052 115.700 0.113 0.000 2.558 148 S HA 0.019 4.489 4.470 -0.000 0.000 0.297 148 S C -2.538 172.137 174.600 0.125 0.000 1.283 148 S CA -0.701 57.565 58.200 0.110 0.000 1.044 148 S CB -0.131 63.141 63.200 0.121 0.000 0.789 148 S HN 0.027 nan 8.310 nan 0.000 0.500 149 P HA 0.036 nan 4.420 nan 0.000 0.264 149 P C -0.497 176.906 177.300 0.172 0.000 1.179 149 P CA 0.041 63.215 63.100 0.124 0.000 0.763 149 P CB 0.153 31.902 31.700 0.082 0.000 0.806 150 F N 3.209 123.185 119.950 0.043 0.000 2.484 150 F HA 0.225 4.752 4.527 -0.000 0.000 0.360 150 F C 0.502 176.331 175.800 0.047 0.000 1.101 150 F CA -0.181 57.848 58.000 0.048 0.000 1.251 150 F CB 0.207 39.225 39.000 0.030 0.000 1.132 150 F HN 0.203 nan 8.300 nan 0.000 0.570 151 N N 5.044 123.242 118.700 -0.837 0.000 2.483 151 N HA 0.248 4.988 4.740 -0.000 0.000 0.267 151 N C 0.356 175.290 175.510 -0.960 0.000 0.998 151 N CA -0.635 52.031 53.050 -0.641 0.000 0.918 151 N CB 1.363 39.684 38.487 -0.277 0.000 1.215 151 N HN 0.393 nan 8.380 nan 0.000 0.500 152 V N 2.570 122.092 119.914 -0.652 0.000 2.250 152 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 152 V C 1.441 177.429 176.094 -0.177 0.000 1.065 152 V CA 2.100 64.210 62.300 -0.318 0.000 1.039 152 V CB -0.534 31.259 31.823 -0.049 0.000 0.647 152 V HN 0.667 nan 8.190 nan 0.000 0.446 153 D N -0.027 120.303 120.400 -0.118 0.000 2.103 153 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 153 D C 2.318 178.724 176.300 0.177 0.000 0.997 153 D CA 2.174 56.188 54.000 0.023 0.000 0.833 153 D CB -0.717 40.028 40.800 -0.092 0.000 0.961 153 D HN 0.424 nan 8.370 nan 0.000 0.447 154 T N -0.005 114.633 114.554 0.139 0.000 2.720 154 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 154 T C 1.914 176.690 174.700 0.127 0.000 1.037 154 T CA 1.572 63.824 62.100 0.254 0.000 1.144 154 T CB -0.712 68.275 68.868 0.199 0.000 0.864 154 T HN 0.301 nan 8.240 nan 0.000 0.444 155 G N 0.926 109.711 108.800 -0.025 0.000 2.440 155 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 155 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 155 G C 1.792 176.767 174.900 0.125 0.000 1.154 155 G CA 0.991 46.168 45.100 0.129 0.000 0.767 155 G HN 0.590 nan 8.290 nan 0.000 0.552 156 A N 0.162 123.030 122.820 0.080 0.000 1.855 156 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 156 A C 2.330 179.930 177.584 0.028 0.000 1.191 156 A CA 2.209 54.269 52.037 0.039 0.000 0.613 156 A CB -0.392 18.622 19.000 0.023 0.000 0.829 156 A HN 0.340 nan 8.150 nan 0.000 0.442 157 M N 0.210 119.839 119.600 0.048 0.000 2.159 157 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 157 M C 2.134 178.418 176.300 -0.027 0.000 1.063 157 M CA 1.444 56.720 55.300 -0.040 0.000 1.110 157 M CB -0.740 31.714 32.600 -0.243 0.000 1.374 157 M HN 0.405 nan 8.290 nan 0.000 0.411 158 A N -1.224 121.632 122.820 0.061 0.000 1.930 158 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 158 A C 2.268 179.899 177.584 0.078 0.000 1.175 158 A CA 2.264 54.387 52.037 0.143 0.000 0.627 158 A CB -1.497 17.638 19.000 0.226 0.000 0.815 158 A HN 0.644 nan 8.150 nan 0.000 0.443 159 T N -1.326 113.253 114.554 0.041 0.000 2.821 159 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 159 T C 1.867 176.549 174.700 -0.032 0.000 1.046 159 T CA 1.373 63.472 62.100 -0.001 0.000 1.139 159 T CB -0.562 68.296 68.868 -0.016 0.000 0.871 159 T HN 0.303 nan 8.240 nan 0.000 0.454 160 L N 1.095 122.299 121.223 -0.032 0.000 2.012 160 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 160 L C 3.417 180.251 176.870 -0.060 0.000 1.073 160 L CA 1.551 56.368 54.840 -0.038 0.000 0.748 160 L CB -0.952 41.094 42.059 -0.021 0.000 0.891 160 L HN 0.433 nan 8.230 nan 0.000 0.431 161 A N -0.247 122.522 122.820 -0.084 0.000 1.877 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 161 A C 2.101 179.586 177.584 -0.165 0.000 1.186 161 A CA 1.495 53.445 52.037 -0.146 0.000 0.620 161 A CB -0.617 18.249 19.000 -0.223 0.000 0.822 161 A HN 0.271 nan 8.150 nan 0.000 0.443 162 L N -0.118 121.030 121.223 -0.125 0.000 2.201 162 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 162 L C 2.549 179.315 176.870 -0.174 0.000 1.105 162 L CA 2.091 56.800 54.840 -0.217 0.000 0.775 162 L CB -1.494 40.513 42.059 -0.088 0.000 0.913 162 L HN 0.373 nan 8.230 nan 0.000 0.440 163 T N -1.989 112.510 114.554 -0.092 0.000 2.812 163 T HA -0.200 4.150 4.350 -0.000 0.000 0.264 163 T C 2.076 176.782 174.700 0.010 0.000 1.042 163 T CA 1.344 63.423 62.100 -0.034 0.000 1.140 163 T CB -0.538 68.305 68.868 -0.042 0.000 0.870 163 T HN 0.486 nan 8.240 nan 0.000 0.445 164 c N 2.044 120.617 118.600 -0.044 0.000 2.393 164 c HA -0.137 4.433 4.570 -0.000 0.000 0.276 164 c C 2.654 176.714 174.090 -0.051 0.000 1.215 164 c CA 0.905 57.209 56.329 -0.041 0.000 1.743 164 c CB -1.197 41.269 42.510 -0.073 0.000 2.044 164 c HN 0.399 nan 8.230 nan 0.000 0.464 165 M N -0.520 118.991 119.600 -0.150 0.000 2.117 165 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 165 M C 2.054 178.344 176.300 -0.016 0.000 1.065 165 M CA 1.701 56.880 55.300 -0.202 0.000 1.114 165 M CB -1.892 30.343 32.600 -0.609 0.000 1.361 165 M HN 0.693 nan 8.290 nan 0.000 0.408 166 Y N 1.993 122.227 120.300 -0.110 0.000 2.193 166 Y HA -0.239 4.311 4.550 -0.000 0.000 0.285 166 Y C 1.801 177.758 175.900 0.095 0.000 1.166 166 Y CA 1.701 59.870 58.100 0.114 0.000 1.181 166 Y CB -0.251 38.261 38.460 0.087 0.000 0.976 166 Y HN 0.324 nan 8.280 nan 0.000 0.520 167 N N -0.376 118.419 118.700 0.158 0.000 2.336 167 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 167 N C 0.286 175.804 175.510 0.013 0.000 1.113 167 N CA 0.567 53.654 53.050 0.062 0.000 0.858 167 N CB 0.206 38.757 38.487 0.108 0.000 0.970 167 N HN 0.216 nan 8.380 nan 0.000 0.471 168 K N 0.945 121.354 120.400 0.014 0.000 2.758 168 K HA 0.256 4.576 4.320 -0.000 0.000 0.208 168 K C -0.147 176.460 176.600 0.011 0.000 1.091 168 K CA -0.443 55.846 56.287 0.003 0.000 1.059 168 K CB 0.746 33.241 32.500 -0.009 0.000 0.801 168 K HN -0.012 nan 8.250 nan 0.000 0.470 169 I N 3.206 123.788 120.570 0.020 0.000 2.587 169 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 169 I C -1.967 174.165 176.117 0.026 0.000 1.134 169 I CA -2.145 59.181 61.300 0.044 0.000 1.410 169 I CB -0.350 37.679 38.000 0.047 0.000 1.392 169 I HN -0.162 nan 8.210 nan 0.000 0.545 170 P HA 0.021 nan 4.420 nan 0.000 0.263 170 P C -0.117 177.203 177.300 0.033 0.000 1.195 170 P CA -0.189 62.925 63.100 0.024 0.000 0.762 170 P CB 0.381 32.095 31.700 0.023 0.000 0.799 171 V N 3.831 123.757 119.914 0.020 0.000 2.644 171 V HA 0.127 4.247 4.120 -0.000 0.000 0.305 171 V C 1.673 177.782 176.094 0.024 0.000 1.053 171 V CA 2.115 64.425 62.300 0.017 0.000 1.186 171 V CB -0.300 31.529 31.823 0.010 0.000 0.895 171 V HN 1.052 nan 8.190 nan 0.000 0.490 172 G N 4.051 112.865 108.800 0.024 0.000 2.176 172 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 172 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 172 G C 0.675 175.598 174.900 0.039 0.000 0.979 172 G CA 0.566 45.681 45.100 0.024 0.000 0.641 172 G HN 1.365 nan 8.290 nan 0.000 0.530 173 S N -0.642 115.098 115.700 0.067 0.000 2.568 173 S HA 0.327 4.797 4.470 -0.000 0.000 0.232 173 S C 0.739 175.394 174.600 0.092 0.000 0.975 173 S CA 0.598 58.867 58.200 0.116 0.000 0.949 173 S CB 0.303 63.630 63.200 0.212 0.000 0.829 173 S HN 0.408 nan 8.310 nan 0.000 0.479 174 E N 2.800 123.024 120.200 0.039 0.000 2.597 174 E HA -0.153 4.197 4.350 -0.000 0.000 0.211 174 E C 0.366 176.925 176.600 -0.068 0.000 1.401 174 E CA 0.460 56.859 56.400 -0.002 0.000 1.128 174 E CB -0.691 29.005 29.700 -0.007 0.000 1.115 174 E HN 0.858 nan 8.360 nan 0.000 0.538 175 E N -0.501 119.608 120.200 -0.151 0.000 2.368 175 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 175 E C 0.769 177.137 176.600 -0.385 0.000 1.476 175 E CA -0.047 56.189 56.400 -0.273 0.000 1.786 175 E CB 0.101 29.600 29.700 -0.334 0.000 1.518 175 E HN 0.176 nan 8.360 nan 0.000 0.456 176 G N 1.007 109.673 108.800 -0.224 0.000 2.233 176 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.270 176 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.270 176 G C 0.242 175.007 174.900 -0.226 0.000 1.011 176 G CA 0.760 45.745 45.100 -0.192 0.000 0.762 176 G HN 0.497 nan 8.290 nan 0.000 0.511 177 Y N -0.412 119.763 120.300 -0.208 0.000 2.200 177 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 177 Y C 2.825 178.422 175.900 -0.505 0.000 1.137 177 Y CA 1.644 59.485 58.100 -0.431 0.000 1.163 177 Y CB -0.360 37.920 38.460 -0.300 0.000 0.988 177 Y HN 0.386 nan 8.280 nan 0.000 0.518 178 R N -0.095 120.394 120.500 -0.019 0.000 2.096 178 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 178 R C 2.170 178.543 176.300 0.121 0.000 1.127 178 R CA 1.628 57.761 56.100 0.054 0.000 0.968 178 R CB -0.176 30.090 30.300 -0.057 0.000 0.861 178 R HN 0.267 nan 8.270 nan 0.000 0.440 179 S N 1.445 117.156 115.700 0.018 0.000 2.348 179 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 179 S C 1.890 176.507 174.600 0.028 0.000 1.033 179 S CA 1.156 59.376 58.200 0.033 0.000 1.010 179 S CB -0.427 62.759 63.200 -0.023 0.000 0.891 179 S HN 0.343 nan 8.310 nan 0.000 0.442 180 L N 0.374 121.550 121.223 -0.077 0.000 1.971 180 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 180 L C 2.239 179.148 176.870 0.065 0.000 1.072 180 L CA 2.001 56.791 54.840 -0.083 0.000 0.758 180 L CB -0.487 41.432 42.059 -0.233 0.000 0.889 180 L HN 0.245 nan 8.230 nan 0.000 0.433 181 F N 0.153 120.205 119.950 0.169 0.000 2.102 181 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 181 F C 2.619 178.483 175.800 0.107 0.000 1.105 181 F CA 0.975 59.075 58.000 0.167 0.000 1.239 181 F CB -1.811 37.353 39.000 0.274 0.000 0.991 181 F HN 0.109 nan 8.300 nan 0.000 0.474 182 G N -0.921 108.097 108.800 0.363 0.000 2.469 182 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 182 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 182 G C 1.576 176.518 174.900 0.069 0.000 1.150 182 G CA 1.174 46.365 45.100 0.152 0.000 0.763 182 G HN 0.310 nan 8.290 nan 0.000 0.561 183 Q N 0.331 120.183 119.800 0.087 0.000 1.967 183 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 183 Q C 2.757 178.774 176.000 0.029 0.000 0.985 183 Q CA 1.863 57.692 55.803 0.043 0.000 0.839 183 Q CB -0.888 27.869 28.738 0.032 0.000 0.906 183 Q HN 0.242 nan 8.270 nan 0.000 0.423 184 V N 0.713 120.659 119.914 0.054 0.000 2.324 184 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 184 V C 2.392 178.495 176.094 0.015 0.000 1.060 184 V CA 1.892 64.211 62.300 0.031 0.000 1.042 184 V CB -0.651 31.207 31.823 0.060 0.000 0.650 184 V HN 0.358 nan 8.190 nan 0.000 0.450 185 L N -0.694 120.540 121.223 0.018 0.000 2.046 185 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 185 L C 2.707 179.550 176.870 -0.045 0.000 1.077 185 L CA 1.386 56.208 54.840 -0.030 0.000 0.747 185 L CB -0.613 41.388 42.059 -0.098 0.000 0.896 185 L HN 0.208 nan 8.230 nan 0.000 0.432 186 K N 0.363 120.739 120.400 -0.040 0.000 2.026 186 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 186 K C 1.687 178.257 176.600 -0.051 0.000 1.048 186 K CA 1.731 57.993 56.287 -0.041 0.000 0.929 186 K CB -0.375 32.110 32.500 -0.024 0.000 0.713 186 K HN 0.250 nan 8.250 nan 0.000 0.439 187 D N 0.561 120.933 120.400 -0.047 0.000 2.104 187 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 187 D C 2.016 178.250 176.300 -0.111 0.000 0.994 187 D CA 1.150 55.107 54.000 -0.071 0.000 0.830 187 D CB -0.245 40.523 40.800 -0.053 0.000 0.959 187 D HN 0.235 nan 8.370 nan 0.000 0.452 188 I N 0.595 121.125 120.570 -0.068 0.000 2.226 188 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 188 I C 2.278 178.340 176.117 -0.091 0.000 1.100 188 I CA 0.752 62.022 61.300 -0.050 0.000 1.374 188 I CB -0.379 37.655 38.000 0.056 0.000 1.057 188 I HN -0.042 nan 8.210 nan 0.000 0.413 189 V N -0.434 119.435 119.914 -0.075 0.000 2.407 189 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 189 V C 2.396 178.423 176.094 -0.111 0.000 1.055 189 V CA 1.499 63.750 62.300 -0.081 0.000 1.049 189 V CB -0.852 30.934 31.823 -0.063 0.000 0.662 189 V HN 0.348 nan 8.190 nan 0.000 0.455 190 E N 1.267 121.392 120.200 -0.126 0.000 2.051 190 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 190 E C 2.249 178.717 176.600 -0.219 0.000 0.991 190 E CA 1.551 57.870 56.400 -0.136 0.000 0.799 190 E CB -0.270 29.357 29.700 -0.121 0.000 0.748 190 E HN 0.667 nan 8.360 nan 0.000 0.449 191 K N 0.177 120.344 120.400 -0.389 0.000 2.155 191 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 191 K C 2.318 178.580 176.600 -0.564 0.000 1.052 191 K CA 0.690 56.541 56.287 -0.726 0.000 0.948 191 K CB -0.047 31.528 32.500 -1.541 0.000 0.728 191 K HN 0.107 nan 8.250 nan 0.000 0.448 192 I N 0.675 121.082 120.570 -0.272 0.000 2.252 192 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 192 I C 1.600 177.692 176.117 -0.041 0.000 1.102 192 I CA 0.296 61.609 61.300 0.021 0.000 1.385 192 I CB -0.159 37.863 38.000 0.037 0.000 1.064 192 I HN 0.034 nan 8.210 nan 0.000 0.414 193 S N 0.904 116.553 115.700 -0.086 0.000 2.589 193 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 193 S C 1.005 175.577 174.600 -0.046 0.000 1.342 193 S CA 0.158 58.327 58.200 -0.051 0.000 1.005 193 S CB 0.359 63.537 63.200 -0.036 0.000 0.909 193 S HN 0.457 nan 8.310 nan 0.000 0.555 194 M N 0.121 119.714 119.600 -0.012 0.000 2.899 194 M HA -0.143 4.337 4.480 -0.000 0.000 0.195 194 M C -0.578 175.728 176.300 0.010 0.000 0.603 194 M CA 1.365 56.660 55.300 -0.009 0.000 0.712 194 M CB -1.700 30.877 32.600 -0.037 0.000 2.569 194 M HN 0.512 nan 8.290 nan 0.000 0.406 195 K N 0.674 121.092 120.400 0.030 0.000 2.554 195 K HA 0.539 4.859 4.320 -0.000 0.000 0.211 195 K C -0.225 176.404 176.600 0.049 0.000 1.226 195 K CA 0.024 56.351 56.287 0.066 0.000 1.025 195 K CB 0.745 33.327 32.500 0.136 0.000 1.021 195 K HN 0.610 nan 8.250 nan 0.000 0.600 196 I N 2.806 123.399 120.570 0.038 0.000 2.301 196 I HA 0.111 4.280 4.170 -0.000 0.000 0.292 196 I C 0.336 176.486 176.117 0.056 0.000 1.046 196 I CA -0.496 60.834 61.300 0.051 0.000 1.282 196 I CB 0.786 38.830 38.000 0.073 0.000 1.409 196 I HN -0.295 nan 8.210 nan 0.000 0.484 197 K N 3.958 124.390 120.400 0.053 0.000 2.143 197 K HA 0.056 4.376 4.320 -0.000 0.000 0.239 197 K C 0.503 177.134 176.600 0.052 0.000 1.048 197 K CA 0.147 56.461 56.287 0.045 0.000 0.867 197 K CB 0.356 32.878 32.500 0.038 0.000 1.088 197 K HN 0.410 nan 8.250 nan 0.000 0.510 198 D N -0.226 120.199 120.400 0.041 0.000 2.249 198 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 198 D C 0.910 177.234 176.300 0.039 0.000 0.962 198 D CA 0.599 54.622 54.000 0.039 0.000 0.860 198 D CB -0.020 40.797 40.800 0.028 0.000 0.955 198 D HN 0.509 nan 8.370 nan 0.000 0.505 199 N N 0.131 118.853 118.700 0.037 0.000 2.571 199 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 199 N C 1.414 176.952 175.510 0.046 0.000 1.154 199 N CA 1.174 54.245 53.050 0.034 0.000 0.907 199 N CB 0.306 38.810 38.487 0.028 0.000 0.977 199 N HN 0.249 nan 8.380 nan 0.000 0.449 200 G N 0.107 108.947 108.800 0.067 0.000 2.238 200 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 200 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 200 G C -0.012 174.956 174.900 0.113 0.000 0.996 200 G CA -0.001 45.159 45.100 0.101 0.000 0.632 200 G HN 0.344 nan 8.290 nan 0.000 0.503 201 I N 1.865 122.478 120.570 0.072 0.000 2.754 201 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 201 I C 0.575 176.722 176.117 0.050 0.000 1.166 201 I CA 0.139 61.470 61.300 0.052 0.000 1.417 201 I CB 0.763 38.776 38.000 0.021 0.000 1.382 201 I HN 0.061 nan 8.210 nan 0.000 0.588 202 I N 5.482 126.071 120.570 0.032 0.000 2.390 202 I HA 0.370 4.540 4.170 -0.000 0.000 0.283 202 I C 0.847 176.974 176.117 0.018 0.000 1.016 202 I CA -0.140 61.170 61.300 0.015 0.000 1.151 202 I CB 1.065 39.045 38.000 -0.032 0.000 1.293 202 I HN 0.931 nan 8.210 nan 0.000 0.458 203 G N 5.761 114.581 108.800 0.033 0.000 4.886 203 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.305 203 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.305 203 G C -0.257 174.658 174.900 0.025 0.000 1.483 203 G CA 0.566 45.687 45.100 0.035 0.000 1.029 203 G HN 0.804 nan 8.290 nan 0.000 0.746 204 D N -0.254 120.155 120.400 0.015 0.000 2.677 204 D HA 0.483 5.123 4.640 -0.000 0.000 0.298 204 D C 1.770 178.033 176.300 -0.061 0.000 1.250 204 D CA -0.097 53.903 54.000 -0.001 0.000 0.888 204 D CB -0.068 40.757 40.800 0.041 0.000 1.397 204 D HN 1.103 nan 8.370 nan 0.000 0.461 205 I N -1.771 118.682 120.570 -0.195 0.000 2.335 205 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 205 I C 1.072 176.931 176.117 -0.430 0.000 1.129 205 I CA 1.014 62.086 61.300 -0.381 0.000 1.402 205 I CB -0.756 36.838 38.000 -0.677 0.000 1.069 205 I HN 0.182 nan 8.210 nan 0.000 0.424 206 Y N 1.791 122.095 120.300 0.006 0.000 2.490 206 Y HA 0.072 4.622 4.550 -0.000 0.000 0.281 206 Y C 2.357 178.283 175.900 0.043 0.000 1.174 206 Y CA 0.489 58.605 58.100 0.027 0.000 1.295 206 Y CB -0.218 38.219 38.460 -0.037 0.000 1.062 206 Y HN 0.341 nan 8.280 nan 0.000 0.522 207 S N -3.643 112.117 115.700 0.100 0.000 2.701 207 S HA 0.073 4.543 4.470 -0.000 0.000 0.242 207 S C 1.347 175.966 174.600 0.031 0.000 1.025 207 S CA 0.003 58.241 58.200 0.064 0.000 1.016 207 S CB -0.306 62.914 63.200 0.034 0.000 0.977 207 S HN 0.147 nan 8.310 nan 0.000 0.546 208 T N 2.275 116.847 114.554 0.030 0.000 2.777 208 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 208 T C 2.029 176.733 174.700 0.006 0.000 1.040 208 T CA 1.649 63.758 62.100 0.015 0.000 1.141 208 T CB -0.919 67.969 68.868 0.034 0.000 0.868 208 T HN 0.613 nan 8.240 nan 0.000 0.444 209 G N 1.817 110.634 108.800 0.029 0.000 2.514 209 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 209 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 209 G C 1.459 176.324 174.900 -0.058 0.000 1.198 209 G CA 0.660 45.757 45.100 -0.005 0.000 0.780 209 G HN 0.444 nan 8.290 nan 0.000 0.565 210 L N 0.647 121.841 121.223 -0.048 0.000 2.083 210 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 210 L C 3.442 180.254 176.870 -0.097 0.000 1.083 210 L CA 0.935 55.723 54.840 -0.087 0.000 0.752 210 L CB -0.559 41.495 42.059 -0.008 0.000 0.899 210 L HN 0.339 nan 8.230 nan 0.000 0.433 211 A N 0.153 122.922 122.820 -0.085 0.000 1.883 211 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 211 A C 2.328 179.753 177.584 -0.265 0.000 1.186 211 A CA 1.802 53.752 52.037 -0.145 0.000 0.624 211 A CB -0.496 18.426 19.000 -0.130 0.000 0.822 211 A HN 0.320 nan 8.150 nan 0.000 0.444 212 M N -0.896 118.572 119.600 -0.220 0.000 2.108 212 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 212 M C 2.495 178.691 176.300 -0.174 0.000 1.066 212 M CA 1.901 57.065 55.300 -0.227 0.000 1.107 212 M CB -0.513 32.106 32.600 0.031 0.000 1.356 212 M HN 0.519 nan 8.290 nan 0.000 0.406 213 Q N -0.142 119.578 119.800 -0.134 0.000 2.020 213 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 213 Q C 2.303 178.232 176.000 -0.118 0.000 0.982 213 Q CA 1.748 57.480 55.803 -0.117 0.000 0.838 213 Q CB -0.343 28.284 28.738 -0.186 0.000 0.899 213 Q HN 0.603 nan 8.270 nan 0.000 0.423 214 A N 1.032 123.766 122.820 -0.143 0.000 1.908 214 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 214 A C 2.102 179.594 177.584 -0.153 0.000 1.181 214 A CA 1.218 53.182 52.037 -0.121 0.000 0.627 214 A CB -0.768 18.174 19.000 -0.097 0.000 0.818 214 A HN 0.294 nan 8.150 nan 0.000 0.445 215 L N -0.346 120.701 121.223 -0.293 0.000 2.083 215 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 215 L C 2.684 179.510 176.870 -0.074 0.000 1.083 215 L CA 1.402 56.030 54.840 -0.354 0.000 0.752 215 L CB -0.359 41.075 42.059 -1.042 0.000 0.899 215 L HN 0.326 nan 8.230 nan 0.000 0.433 216 S N -1.068 114.637 115.700 0.008 0.000 2.447 216 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 216 S C 1.752 176.401 174.600 0.082 0.000 1.006 216 S CA 0.749 59.054 58.200 0.174 0.000 0.957 216 S CB 0.213 63.509 63.200 0.159 0.000 0.773 216 S HN 0.191 nan 8.310 nan 0.000 0.507 217 V N 1.321 121.245 119.914 0.018 0.000 3.523 217 V HA 0.060 4.180 4.120 -0.000 0.000 0.255 217 V C 0.490 176.574 176.094 -0.017 0.000 1.226 217 V CA 0.502 62.806 62.300 0.005 0.000 1.092 217 V CB -0.070 31.747 31.823 -0.010 0.000 0.817 217 V HN 0.418 nan 8.190 nan 0.000 0.458 218 T N 2.124 116.654 114.554 -0.041 0.000 2.934 218 T HA 0.048 4.398 4.350 -0.000 0.000 0.306 218 T C -0.942 173.708 174.700 -0.083 0.000 1.042 218 T CA -0.561 61.490 62.100 -0.082 0.000 1.145 218 T CB 0.555 69.375 68.868 -0.081 0.000 0.982 218 T HN 0.260 nan 8.240 nan 0.000 0.544 219 P HA -0.133 nan 4.420 nan 0.000 0.215 219 P C 0.325 177.588 177.300 -0.061 0.000 1.157 219 P CA 1.278 64.298 63.100 -0.133 0.000 0.874 219 P CB 0.320 31.776 31.700 -0.407 0.000 0.790 220 E N 0.616 120.764 120.200 -0.086 0.000 2.176 220 E HA 0.319 4.669 4.350 -0.000 0.000 0.267 220 E C -2.351 174.237 176.600 -0.020 0.000 0.893 220 E CA -2.913 53.469 56.400 -0.030 0.000 0.761 220 E CB 1.977 31.663 29.700 -0.023 0.000 1.133 220 E HN 0.015 nan 8.360 nan 0.000 0.409 221 P HA 0.037 nan 4.420 nan 0.000 0.274 221 P C -0.566 176.742 177.300 0.014 0.000 1.256 221 P CA -0.409 62.707 63.100 0.027 0.000 0.795 221 P CB 0.898 32.635 31.700 0.060 0.000 1.038 222 S N -0.208 115.503 115.700 0.019 0.000 2.652 222 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 222 S C 1.202 175.813 174.600 0.017 0.000 1.243 222 S CA -0.700 57.503 58.200 0.004 0.000 0.999 222 S CB 1.166 64.360 63.200 -0.009 0.000 0.973 222 S HN 0.421 nan 8.310 nan 0.000 0.544 223 K N 1.201 121.604 120.400 0.006 0.000 2.009 223 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 223 K C 0.660 177.272 176.600 0.019 0.000 1.049 223 K CA 1.392 57.685 56.287 0.010 0.000 0.929 223 K CB -0.536 31.965 32.500 0.002 0.000 0.714 223 K HN 0.776 nan 8.250 nan 0.000 0.440 224 K N 2.169 122.581 120.400 0.019 0.000 2.379 224 K HA -0.021 4.299 4.320 -0.000 0.000 0.284 224 K C -0.403 176.231 176.600 0.057 0.000 1.044 224 K CA 0.100 56.406 56.287 0.031 0.000 0.974 224 K CB 0.505 33.020 32.500 0.025 0.000 0.962 224 K HN 0.081 nan 8.250 nan 0.000 0.474 225 E N 3.748 123.989 120.200 0.068 0.000 2.214 225 E HA 0.102 4.452 4.350 -0.000 0.000 0.274 225 E C -1.364 175.339 176.600 0.171 0.000 0.977 225 E CA -0.877 55.587 56.400 0.106 0.000 0.827 225 E CB 0.728 30.469 29.700 0.069 0.000 1.130 225 E HN 0.530 nan 8.360 nan 0.000 0.394 226 W N 4.614 125.911 121.300 -0.005 0.000 2.322 226 W HA 0.203 4.863 4.660 0.000 0.000 0.307 226 W C -0.394 176.123 176.519 -0.003 0.000 1.220 226 W CA -0.766 56.577 57.345 -0.003 0.000 1.210 226 W CB 0.464 29.923 29.460 -0.002 0.000 1.223 226 W HN 0.307 nan 8.180 nan 0.000 0.511 227 N N 6.205 124.712 118.700 -0.321 0.000 2.645 227 N HA 0.005 4.745 4.740 -0.000 0.000 0.233 227 N C 0.959 175.953 175.510 -0.860 0.000 1.058 227 N CA -0.147 52.632 53.050 -0.452 0.000 0.942 227 N CB 0.322 38.703 38.487 -0.177 0.000 1.210 227 N HN 0.681 nan 8.380 nan 0.000 0.512 228 c N 4.107 121.927 118.600 -1.301 0.000 2.413 228 c HA -0.052 4.518 4.570 -0.000 0.000 0.276 228 c C 2.473 176.293 174.090 -0.450 0.000 1.236 228 c CA 1.047 56.617 56.329 -1.264 0.000 1.735 228 c CB -0.672 41.098 42.510 -1.234 0.000 2.031 228 c HN 0.836 nan 8.230 nan 0.000 0.474 229 K N 0.567 120.773 120.400 -0.323 0.000 2.103 229 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 229 K C 2.174 178.710 176.600 -0.106 0.000 1.048 229 K CA 1.936 58.124 56.287 -0.165 0.000 0.930 229 K CB -0.290 32.130 32.500 -0.133 0.000 0.716 229 K HN 0.543 nan 8.250 nan 0.000 0.444 230 K N 0.160 120.488 120.400 -0.119 0.000 2.009 230 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 230 K C 1.874 178.478 176.600 0.005 0.000 1.049 230 K CA 2.346 58.605 56.287 -0.048 0.000 0.929 230 K CB -0.341 32.135 32.500 -0.041 0.000 0.714 230 K HN 0.096 nan 8.250 nan 0.000 0.440 231 T N -0.447 114.133 114.554 0.044 0.000 2.708 231 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 231 T C 1.901 176.656 174.700 0.091 0.000 1.037 231 T CA 1.902 64.085 62.100 0.139 0.000 1.146 231 T CB -0.638 68.446 68.868 0.361 0.000 0.865 231 T HN 0.583 nan 8.240 nan 0.000 0.435 232 T N 1.190 115.777 114.554 0.054 0.000 2.821 232 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 232 T C 1.589 176.295 174.700 0.010 0.000 1.046 232 T CA 1.428 63.547 62.100 0.031 0.000 1.139 232 T CB -0.481 68.393 68.868 0.011 0.000 0.871 232 T HN 0.163 nan 8.240 nan 0.000 0.454 233 D N 0.732 121.132 120.400 0.001 0.000 2.097 233 D HA -0.050 4.590 4.640 -0.000 0.000 0.195 233 D C 1.981 178.291 176.300 0.015 0.000 0.989 233 D CA 1.056 55.057 54.000 0.001 0.000 0.827 233 D CB -0.465 40.330 40.800 -0.008 0.000 0.966 233 D HN 0.337 nan 8.370 nan 0.000 0.456 234 M N 0.555 120.170 119.600 0.026 0.000 2.149 234 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 234 M C 1.639 177.967 176.300 0.048 0.000 1.064 234 M CA 0.935 56.257 55.300 0.036 0.000 1.102 234 M CB -0.332 32.294 32.600 0.043 0.000 1.369 234 M HN -0.073 nan 8.290 nan 0.000 0.408 235 I N -0.483 120.115 120.570 0.047 0.000 2.315 235 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 235 I C 2.288 178.422 176.117 0.029 0.000 1.117 235 I CA 1.174 62.505 61.300 0.052 0.000 1.404 235 I CB -1.264 36.742 38.000 0.009 0.000 1.071 235 I HN 0.323 nan 8.210 nan 0.000 0.419 236 L N 0.459 121.686 121.223 0.006 0.000 2.046 236 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 236 L C 2.231 179.120 176.870 0.033 0.000 1.077 236 L CA 1.238 56.078 54.840 0.001 0.000 0.747 236 L CB -0.617 41.440 42.059 -0.004 0.000 0.896 236 L HN 0.265 nan 8.230 nan 0.000 0.432 237 N N -0.379 118.346 118.700 0.040 0.000 2.188 237 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 237 N C 1.813 177.369 175.510 0.076 0.000 1.018 237 N CA 0.866 53.945 53.050 0.048 0.000 0.858 237 N CB -0.119 38.390 38.487 0.036 0.000 0.989 237 N HN 0.187 nan 8.380 nan 0.000 0.426 238 E N 0.897 121.159 120.200 0.102 0.000 2.085 238 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 238 E C 1.950 178.697 176.600 0.246 0.000 0.994 238 E CA 0.680 57.173 56.400 0.155 0.000 0.801 238 E CB -0.261 29.565 29.700 0.209 0.000 0.743 238 E HN 0.368 nan 8.360 nan 0.000 0.453 239 I N 0.202 120.919 120.570 0.244 0.000 2.179 239 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 239 I C 2.281 178.499 176.117 0.169 0.000 1.088 239 I CA 1.190 62.642 61.300 0.253 0.000 1.357 239 I CB -0.256 37.783 38.000 0.064 0.000 1.051 239 I HN 0.064 nan 8.210 nan 0.000 0.409 240 K N 0.277 120.741 120.400 0.106 0.000 2.103 240 K HA -0.213 4.106 4.320 -0.000 0.000 0.207 240 K C 2.065 178.712 176.600 0.077 0.000 1.048 240 K CA 1.151 57.483 56.287 0.076 0.000 0.930 240 K CB -0.080 32.452 32.500 0.052 0.000 0.716 240 K HN 0.245 nan 8.250 nan 0.000 0.444 241 Q N -0.639 119.212 119.800 0.084 0.000 2.500 241 Q HA -0.050 4.290 4.340 -0.000 0.000 0.213 241 Q C 0.983 177.029 176.000 0.076 0.000 0.974 241 Q CA 1.141 56.984 55.803 0.067 0.000 0.918 241 Q CB 0.499 29.270 28.738 0.055 0.000 0.980 241 Q HN 0.603 nan 8.270 nan 0.000 0.505 242 G N 0.844 109.710 108.800 0.111 0.000 2.132 242 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 242 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 242 G C 0.706 175.685 174.900 0.132 0.000 0.989 242 G CA 0.342 45.513 45.100 0.119 0.000 0.676 242 G HN 0.205 nan 8.290 nan 0.000 0.522 243 K N -0.545 119.931 120.400 0.125 0.000 2.555 243 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 243 K C 0.052 176.550 176.600 -0.170 0.000 1.032 243 K CA 0.479 56.757 56.287 -0.015 0.000 1.004 243 K CB -0.056 32.345 32.500 -0.165 0.000 0.804 243 K HN 0.483 nan 8.250 nan 0.000 0.496 244 F N 0.286 120.349 119.950 0.188 0.000 2.676 244 F HA 0.151 4.678 4.527 -0.000 0.000 0.371 244 F C 0.995 176.901 175.800 0.176 0.000 1.141 244 F CA -0.862 57.253 58.000 0.191 0.000 1.133 244 F CB 0.867 39.948 39.000 0.135 0.000 1.376 244 F HN 0.084 nan 8.300 nan 0.000 0.491 245 H N 0.105 119.287 119.070 0.188 0.000 3.091 245 H HA 0.195 4.751 4.556 -0.000 0.000 0.249 245 H C 0.134 175.522 175.328 0.100 0.000 0.985 245 H CA 0.030 56.152 56.048 0.124 0.000 1.177 245 H CB 0.244 30.049 29.762 0.072 0.000 1.456 245 H HN 0.384 nan 8.280 nan 0.000 0.467 246 N N 2.053 120.505 118.700 -0.413 0.000 2.452 246 N HA 0.008 4.748 4.740 -0.000 0.000 0.266 246 N C -1.678 173.756 175.510 -0.127 0.000 1.175 246 N CA -1.375 51.424 53.050 -0.418 0.000 0.945 246 N CB 1.263 39.575 38.487 -0.292 0.000 1.063 246 N HN 0.144 nan 8.380 nan 0.000 0.472 247 P HA -0.221 nan 4.420 nan 0.000 0.217 247 P C 1.416 178.727 177.300 0.019 0.000 1.158 247 P CA 1.365 64.451 63.100 -0.023 0.000 0.887 247 P CB 0.114 31.798 31.700 -0.027 0.000 0.792 248 M N -0.652 118.953 119.600 0.008 0.000 2.132 248 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 248 M C 1.915 178.270 176.300 0.092 0.000 1.065 248 M CA 1.840 57.165 55.300 0.042 0.000 1.122 248 M CB -1.306 31.307 32.600 0.022 0.000 1.365 248 M HN -0.250 nan 8.290 nan 0.000 0.411 249 S N 0.473 116.234 115.700 0.101 0.000 2.382 249 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 249 S C 1.922 176.736 174.600 0.357 0.000 1.027 249 S CA 1.727 60.079 58.200 0.254 0.000 0.991 249 S CB -0.672 62.679 63.200 0.252 0.000 0.823 249 S HN 0.598 nan 8.310 nan 0.000 0.469 250 I N 1.774 122.502 120.570 0.264 0.000 2.252 250 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 250 I C 2.697 178.863 176.117 0.082 0.000 1.102 250 I CA 1.002 62.400 61.300 0.164 0.000 1.385 250 I CB -0.535 37.532 38.000 0.111 0.000 1.064 250 I HN 0.256 nan 8.210 nan 0.000 0.414 251 A N 0.167 123.039 122.820 0.087 0.000 2.024 251 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 251 A C 2.183 179.828 177.584 0.102 0.000 1.164 251 A CA 1.496 53.580 52.037 0.078 0.000 0.643 251 A CB -0.477 18.571 19.000 0.080 0.000 0.806 251 A HN 0.528 nan 8.150 nan 0.000 0.451 252 Q N -1.279 118.594 119.800 0.122 0.000 2.392 252 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 252 Q C 1.178 177.213 176.000 0.057 0.000 0.917 252 Q CA 0.709 56.577 55.803 0.109 0.000 0.939 252 Q CB 0.121 28.947 28.738 0.148 0.000 1.063 252 Q HN 0.872 nan 8.270 nan 0.000 0.516 253 I N -2.877 117.713 120.570 0.033 0.000 3.883 253 I HA -0.047 4.123 4.170 -0.000 0.000 0.305 253 I C 1.811 177.877 176.117 -0.084 0.000 1.247 253 I CA 0.147 61.416 61.300 -0.051 0.000 1.350 253 I CB -0.355 37.523 38.000 -0.204 0.000 1.194 253 I HN -0.001 nan 8.210 nan 0.000 0.441 254 L N 1.698 122.878 121.223 -0.071 0.000 1.991 254 L HA -0.193 4.147 4.340 -0.000 0.000 0.221 254 L C -0.135 176.704 176.870 -0.050 0.000 1.079 254 L CA 2.574 57.373 54.840 -0.068 0.000 0.778 254 L CB -1.297 40.733 42.059 -0.049 0.000 0.893 254 L HN 0.193 nan 8.230 nan 0.000 0.437 255 P HA -0.172 nan 4.420 nan 0.000 0.216 255 P C 1.728 179.006 177.300 -0.038 0.000 1.157 255 P CA 1.868 64.951 63.100 -0.028 0.000 0.880 255 P CB 0.038 31.716 31.700 -0.036 0.000 0.791 256 S N -0.686 114.984 115.700 -0.050 0.000 2.368 256 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 256 S C 1.759 176.350 174.600 -0.015 0.000 1.030 256 S CA 1.071 59.256 58.200 -0.024 0.000 0.999 256 S CB -1.181 62.009 63.200 -0.016 0.000 0.844 256 S HN 0.129 nan 8.310 nan 0.000 0.459 257 L N 0.602 121.802 121.223 -0.038 0.000 2.450 257 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 257 L C 1.509 178.363 176.870 -0.027 0.000 1.149 257 L CA 0.803 55.618 54.840 -0.041 0.000 0.816 257 L CB -0.213 41.801 42.059 -0.075 0.000 0.932 257 L HN 0.112 nan 8.230 nan 0.000 0.449 258 K N -0.158 120.228 120.400 -0.023 0.000 2.414 258 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 258 K C 1.032 177.629 176.600 -0.006 0.000 1.026 258 K CA 0.541 56.819 56.287 -0.016 0.000 1.108 258 K CB 0.894 33.381 32.500 -0.023 0.000 0.855 258 K HN 0.182 nan 8.250 nan 0.000 0.517 259 G N 2.392 111.192 108.800 -0.000 0.000 2.198 259 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 259 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 259 G C -0.073 174.833 174.900 0.010 0.000 1.025 259 G CA 0.514 45.619 45.100 0.009 0.000 0.769 259 G HN 0.137 nan 8.290 nan 0.000 0.507 260 K N -0.157 120.245 120.400 0.003 0.000 2.350 260 K HA 0.845 5.165 4.320 -0.000 0.000 0.241 260 K C 0.329 176.922 176.600 -0.012 0.000 0.994 260 K CA 0.086 56.377 56.287 0.006 0.000 0.839 260 K CB 1.941 34.449 32.500 0.013 0.000 1.244 260 K HN 0.578 nan 8.250 nan 0.000 0.443 261 T N -2.924 111.629 114.554 -0.001 0.000 2.865 261 T HA 0.342 4.692 4.350 -0.000 0.000 0.294 261 T C 0.512 175.253 174.700 0.069 0.000 1.119 261 T CA -0.565 61.508 62.100 -0.044 0.000 1.007 261 T CB 0.354 69.197 68.868 -0.042 0.000 1.225 261 T HN 0.345 nan 8.240 nan 0.000 0.515 262 Y N 0.287 120.575 120.300 -0.020 0.000 2.569 262 Y HA 0.166 4.716 4.550 -0.000 0.000 0.293 262 Y C 2.060 177.941 175.900 -0.033 0.000 1.144 262 Y CA -0.006 58.076 58.100 -0.030 0.000 1.321 262 Y CB -0.992 37.443 38.460 -0.041 0.000 0.982 262 Y HN 0.487 nan 8.280 nan 0.000 0.558 263 L N -0.480 120.815 121.223 0.120 0.000 2.465 263 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 263 L C 1.188 178.084 176.870 0.044 0.000 1.145 263 L CA 0.849 55.723 54.840 0.058 0.000 0.834 263 L CB -0.215 41.864 42.059 0.032 0.000 0.944 263 L HN 0.103 nan 8.230 nan 0.000 0.451 264 D N -0.671 119.762 120.400 0.056 0.000 2.348 264 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 264 D C 2.257 178.575 176.300 0.030 0.000 0.998 264 D CA 0.449 54.471 54.000 0.037 0.000 0.873 264 D CB 0.397 41.219 40.800 0.036 0.000 0.925 264 D HN 0.067 nan 8.370 nan 0.000 0.524 265 V N 2.005 121.941 119.914 0.035 0.000 2.278 265 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 265 V C -0.560 175.529 176.094 -0.008 0.000 1.062 265 V CA 1.991 64.295 62.300 0.006 0.000 1.038 265 V CB -1.343 30.466 31.823 -0.025 0.000 0.646 265 V HN 0.166 nan 8.190 nan 0.000 0.447 266 P HA -0.127 nan 4.420 nan 0.000 0.220 266 P C 1.336 178.632 177.300 -0.007 0.000 1.148 266 P CA 1.034 64.126 63.100 -0.013 0.000 0.803 266 P CB -0.029 31.663 31.700 -0.014 0.000 0.782 267 Q N -1.333 118.467 119.800 -0.000 0.000 2.360 267 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 267 Q C 0.132 176.133 176.000 0.002 0.000 0.915 267 Q CA 0.020 55.824 55.803 0.002 0.000 0.943 267 Q CB -0.431 28.311 28.738 0.006 0.000 1.064 267 Q HN 0.067 nan 8.270 nan 0.000 0.511 268 V N 1.453 121.367 119.914 0.000 0.000 2.673 268 V HA 0.011 4.131 4.120 -0.000 0.000 0.303 268 V C 0.529 176.622 176.094 -0.001 0.000 1.046 268 V CA 0.354 62.654 62.300 -0.000 0.000 1.126 268 V CB 1.079 32.900 31.823 -0.003 0.000 0.934 268 V HN 0.154 nan 8.190 nan 0.000 0.487 269 T N 4.681 119.236 114.554 0.000 0.000 2.837 269 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 269 T C -0.149 174.552 174.700 0.001 0.000 0.984 269 T CA -0.266 61.835 62.100 0.001 0.000 1.049 269 T CB 0.661 69.531 68.868 0.003 0.000 0.947 269 T HN 0.774 nan 8.240 nan 0.000 0.472 270 c N 2.023 120.624 118.600 0.002 0.000 2.366 270 c HA 0.705 5.275 4.570 -0.000 0.000 0.345 270 c C 1.081 175.175 174.090 0.006 0.000 1.209 270 c CA -0.413 55.919 56.329 0.004 0.000 2.050 270 c CB 0.934 43.447 42.510 0.005 0.000 2.359 270 c HN 1.064 nan 8.230 nan 0.000 0.527 271 S N 2.665 118.370 115.700 0.008 0.000 3.727 271 S HA -0.109 4.361 4.470 -0.000 0.000 0.444 271 S C -1.905 172.701 174.600 0.010 0.000 0.867 271 S CA -0.646 57.559 58.200 0.010 0.000 1.324 271 S CB -0.994 62.212 63.200 0.010 0.000 0.890 271 S HN 0.796 nan 8.310 nan 0.000 0.599 272 P HA 0.112 nan 4.420 nan 0.000 0.268 272 P C 0.210 177.518 177.300 0.013 0.000 1.189 272 P CA -0.041 63.066 63.100 0.012 0.000 0.771 272 P CB 0.414 32.124 31.700 0.016 0.000 0.822 273 D N 0.000 120.407 120.400 0.012 0.000 6.856 273 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 273 D CA 0.000 54.007 54.000 0.011 0.000 0.868 273 D CB 0.000 40.805 40.800 0.009 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683