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 2dzv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPAERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.690 32.600 0.149 0.000 1.302 2 F N -0.507 119.405 119.950 -0.063 0.000 2.650 2 F HA 0.760 5.287 4.527 -0.001 0.000 0.320 2 F C -0.598 175.167 175.800 -0.059 0.000 1.091 2 F CA -1.488 56.466 58.000 -0.076 0.000 0.962 2 F CB 0.573 39.483 39.000 -0.150 0.000 1.363 2 F HN -0.300 nan 8.300 nan 0.000 0.482 3 K N 1.062 121.605 120.400 0.238 0.000 2.237 3 K HA 0.181 4.500 4.320 -0.001 0.000 0.270 3 K C -0.887 175.851 176.600 0.230 0.000 1.015 3 K CA -0.596 55.780 56.287 0.148 0.000 0.949 3 K CB 0.319 32.877 32.500 0.096 0.000 0.976 3 K HN 0.491 nan 8.250 nan 0.000 0.472 4 D N 0.447 120.928 120.400 0.135 0.000 2.400 4 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 4 D C 1.227 177.585 176.300 0.096 0.000 1.157 4 D CA 1.233 55.313 54.000 0.134 0.000 0.889 4 D CB 0.617 41.461 40.800 0.074 0.000 1.199 4 D HN 0.767 nan 8.370 nan 0.000 0.436 5 G N 0.826 109.668 108.800 0.071 0.000 2.155 5 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 5 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 5 G C 0.414 175.314 174.900 -0.001 0.000 0.983 5 G CA 0.439 45.556 45.100 0.029 0.000 0.676 5 G HN 0.478 nan 8.290 nan 0.000 0.528 6 S N -0.592 115.093 115.700 -0.026 0.000 2.565 6 S HA 0.558 5.028 4.470 -0.001 0.000 0.276 6 S C 0.274 174.760 174.600 -0.191 0.000 1.326 6 S CA -0.282 57.854 58.200 -0.106 0.000 1.045 6 S CB 1.547 64.644 63.200 -0.171 0.000 0.918 6 S HN 0.719 nan 8.310 nan 0.000 0.505 7 L N 4.754 125.896 121.223 -0.135 0.000 2.272 7 L HA 0.583 4.922 4.340 -0.001 0.000 0.289 7 L C -1.251 175.520 176.870 -0.165 0.000 1.032 7 L CA -0.436 54.327 54.840 -0.128 0.000 0.810 7 L CB 0.432 42.459 42.059 -0.053 0.000 1.205 7 L HN 0.595 nan 8.230 nan 0.000 0.422 8 I N 7.162 127.600 120.570 -0.220 0.000 2.371 8 I HA 0.343 4.513 4.170 -0.001 0.000 0.282 8 I C -2.203 173.852 176.117 -0.103 0.000 1.031 8 I CA -2.007 59.161 61.300 -0.219 0.000 1.180 8 I CB 1.148 38.913 38.000 -0.391 0.000 1.336 8 I HN 0.430 nan 8.210 nan 0.000 0.467 9 P HA 0.005 nan 4.420 nan 0.000 0.271 9 P C -1.270 176.031 177.300 0.002 0.000 1.216 9 P CA 0.180 63.269 63.100 -0.019 0.000 0.771 9 P CB 0.307 31.991 31.700 -0.027 0.000 0.864 10 Y N 4.436 124.712 120.300 -0.039 0.000 2.393 10 Y HA 0.665 5.214 4.550 -0.001 0.000 0.341 10 Y C -1.467 174.433 175.900 0.000 0.000 0.988 10 Y CA -0.653 57.437 58.100 -0.017 0.000 1.078 10 Y CB 0.997 39.465 38.460 0.014 0.000 1.203 10 Y HN 0.201 nan 8.280 nan 0.000 0.453 11 L N 4.794 125.375 121.223 -1.068 0.000 2.434 11 L HA 0.479 4.819 4.340 -0.001 0.000 0.260 11 L C -0.767 175.637 176.870 -0.776 0.000 0.983 11 L CA -1.017 53.433 54.840 -0.651 0.000 0.820 11 L CB 2.773 44.684 42.059 -0.246 0.000 1.361 11 L HN 0.569 nan 8.230 nan 0.000 0.410 12 T N 1.708 116.073 114.554 -0.315 0.000 2.744 12 T HA 0.463 4.812 4.350 -0.001 0.000 0.291 12 T C 0.271 174.870 174.700 -0.169 0.000 0.957 12 T CA -0.404 61.594 62.100 -0.170 0.000 1.002 12 T CB 1.365 70.262 68.868 0.048 0.000 0.919 12 T HN 0.628 nan 8.240 nan 0.000 0.468 13 A N 2.553 125.220 122.820 -0.255 0.000 2.548 13 A HA 0.496 4.815 4.320 -0.001 0.000 0.247 13 A C 1.538 178.976 177.584 -0.244 0.000 1.067 13 A CA 0.359 52.271 52.037 -0.210 0.000 0.757 13 A CB -0.830 18.042 19.000 -0.213 0.000 0.996 13 A HN 1.609 nan 8.150 nan 0.000 0.504 14 G N 1.846 110.659 108.800 0.021 0.000 2.136 14 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.242 14 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.242 14 G C -0.183 174.760 174.900 0.072 0.000 0.989 14 G CA 0.432 45.608 45.100 0.126 0.000 0.682 14 G HN 1.125 nan 8.290 nan 0.000 0.522 15 D N 0.218 120.655 120.400 0.062 0.000 2.460 15 D HA 0.499 5.139 4.640 -0.001 0.000 0.232 15 D C -0.472 175.949 176.300 0.202 0.000 1.079 15 D CA -2.053 52.011 54.000 0.107 0.000 0.864 15 D CB 1.543 42.399 40.800 0.094 0.000 1.048 15 D HN 0.131 nan 8.370 nan 0.000 0.523 16 P HA 0.074 nan 4.420 nan 0.000 0.235 16 P C -0.656 176.689 177.300 0.074 0.000 1.177 16 P CA 0.361 63.525 63.100 0.107 0.000 0.785 16 P CB 0.471 32.234 31.700 0.105 0.000 0.885 17 D N -2.141 118.289 120.400 0.049 0.000 2.615 17 D HA 0.134 4.774 4.640 -0.001 0.000 0.267 17 D C 0.956 177.268 176.300 0.020 0.000 1.236 17 D CA -0.942 53.077 54.000 0.031 0.000 0.839 17 D CB 0.745 41.542 40.800 -0.005 0.000 1.380 17 D HN -0.226 nan 8.370 nan 0.000 0.433 18 K N -0.412 120.009 120.400 0.034 0.000 2.148 18 K HA -0.211 4.108 4.320 -0.001 0.000 0.204 18 K C 1.661 178.329 176.600 0.114 0.000 1.050 18 K CA 1.130 57.471 56.287 0.090 0.000 0.942 18 K CB -0.076 32.466 32.500 0.070 0.000 0.724 18 K HN 0.302 nan 8.250 nan 0.000 0.446 19 Q N 1.660 121.475 119.800 0.025 0.000 2.079 19 Q HA -0.045 4.295 4.340 -0.001 0.000 0.200 19 Q C 1.849 177.801 176.000 -0.080 0.000 0.974 19 Q CA 2.187 58.035 55.803 0.074 0.000 0.840 19 Q CB -0.273 28.476 28.738 0.018 0.000 0.898 19 Q HN 0.406 nan 8.270 nan 0.000 0.430 20 S N -0.476 115.089 115.700 -0.225 0.000 2.383 20 S HA -0.112 4.358 4.470 -0.001 0.000 0.227 20 S C 1.879 175.841 174.600 -1.063 0.000 1.026 20 S CA 1.405 59.228 58.200 -0.627 0.000 0.981 20 S CB -0.516 62.365 63.200 -0.531 0.000 0.818 20 S HN 0.535 nan 8.310 nan 0.000 0.472 21 T N 2.922 117.191 114.554 -0.474 0.000 2.708 21 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 21 T C 1.785 176.387 174.700 -0.162 0.000 1.037 21 T CA 1.156 63.120 62.100 -0.227 0.000 1.146 21 T CB -0.525 68.335 68.868 -0.014 0.000 0.865 21 T HN 0.197 nan 8.240 nan 0.000 0.435 22 L N 1.925 123.101 121.223 -0.078 0.000 1.990 22 L HA -0.146 4.193 4.340 -0.001 0.000 0.213 22 L C 1.915 178.764 176.870 -0.036 0.000 1.072 22 L CA 1.853 56.688 54.840 -0.008 0.000 0.755 22 L CB -1.023 41.083 42.059 0.079 0.000 0.889 22 L HN 0.294 nan 8.230 nan 0.000 0.432 23 N N -1.515 117.104 118.700 -0.135 0.000 2.104 23 N HA -0.226 4.513 4.740 -0.001 0.000 0.190 23 N C 1.719 177.272 175.510 0.072 0.000 1.024 23 N CA 1.415 54.414 53.050 -0.084 0.000 0.853 23 N CB -0.247 38.138 38.487 -0.170 0.000 1.008 23 N HN 0.259 nan 8.380 nan 0.000 0.424 24 F N 1.344 121.315 119.950 0.035 0.000 2.113 24 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 24 F C 2.174 177.980 175.800 0.009 0.000 1.103 24 F CA 0.550 58.565 58.000 0.024 0.000 1.248 24 F CB -1.106 37.896 39.000 0.004 0.000 0.999 24 F HN -0.012 nan 8.300 nan 0.000 0.475 25 L N -0.358 120.950 121.223 0.141 0.000 1.990 25 L HA -0.259 4.080 4.340 -0.001 0.000 0.213 25 L C 2.514 179.485 176.870 0.168 0.000 1.072 25 L CA 1.367 56.201 54.840 -0.010 0.000 0.755 25 L CB -0.985 40.869 42.059 -0.341 0.000 0.889 25 L HN 0.151 nan 8.230 nan 0.000 0.432 26 L N -0.483 120.874 121.223 0.223 0.000 2.127 26 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 26 L C 2.774 179.730 176.870 0.144 0.000 1.089 26 L CA 1.105 56.067 54.840 0.204 0.000 0.757 26 L CB -0.681 41.408 42.059 0.050 0.000 0.899 26 L HN 0.276 nan 8.230 nan 0.000 0.434 27 A N -0.404 122.511 122.820 0.159 0.000 1.970 27 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 27 A C 2.071 179.778 177.584 0.205 0.000 1.170 27 A CA 0.976 53.110 52.037 0.161 0.000 0.645 27 A CB -0.262 18.852 19.000 0.190 0.000 0.816 27 A HN 0.401 nan 8.150 nan 0.000 0.447 28 L N -0.934 120.418 121.223 0.215 0.000 2.585 28 L HA 0.049 4.389 4.340 -0.001 0.000 0.226 28 L C 1.759 178.776 176.870 0.246 0.000 1.113 28 L CA 0.295 55.307 54.840 0.286 0.000 0.876 28 L CB -0.119 42.045 42.059 0.175 0.000 1.072 28 L HN 0.258 nan 8.230 nan 0.000 0.468 29 D N 1.804 122.318 120.400 0.190 0.000 2.133 29 D HA -0.279 4.361 4.640 -0.001 0.000 0.195 29 D C 1.913 178.256 176.300 0.071 0.000 0.997 29 D CA 1.714 55.828 54.000 0.189 0.000 0.840 29 D CB 0.203 41.163 40.800 0.267 0.000 0.947 29 D HN 0.560 nan 8.370 nan 0.000 0.452 30 E N -1.441 118.717 120.200 -0.070 0.000 2.455 30 E HA -0.207 4.143 4.350 -0.001 0.000 0.202 30 E C 1.022 177.426 176.600 -0.328 0.000 1.045 30 E CA 0.932 57.181 56.400 -0.252 0.000 0.872 30 E CB -0.451 28.995 29.700 -0.423 0.000 0.792 30 E HN 0.506 nan 8.360 nan 0.000 0.542 31 Y N 0.254 120.570 120.300 0.026 0.000 2.445 31 Y HA 0.429 4.978 4.550 -0.001 0.000 0.247 31 Y C 0.981 176.880 175.900 -0.001 0.000 1.129 31 Y CA -0.246 57.859 58.100 0.008 0.000 1.251 31 Y CB 0.759 39.220 38.460 0.001 0.000 1.176 31 Y HN 0.086 nan 8.280 nan 0.000 0.522 32 A N 0.476 123.383 122.820 0.145 0.000 2.331 32 A HA 0.572 4.891 4.320 -0.001 0.000 0.283 32 A C 1.457 179.069 177.584 0.047 0.000 1.142 32 A CA 0.271 52.353 52.037 0.075 0.000 0.812 32 A CB 0.451 19.494 19.000 0.071 0.000 1.074 32 A HN 0.451 nan 8.150 nan 0.000 0.497 33 G N 0.784 109.582 108.800 -0.003 0.000 2.492 33 G HA2 0.461 4.420 3.960 -0.001 0.000 0.214 33 G HA3 0.461 4.420 3.960 -0.001 0.000 0.214 33 G C 0.512 175.438 174.900 0.044 0.000 1.147 33 G CA 1.129 46.239 45.100 0.017 0.000 0.809 33 G HN 1.590 nan 8.290 nan 0.000 0.533 34 A N -1.066 121.739 122.820 -0.026 0.000 2.581 34 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 34 A C -1.872 175.689 177.584 -0.038 0.000 1.119 34 A CA -0.609 51.433 52.037 0.009 0.000 0.670 34 A CB 0.888 19.898 19.000 0.016 0.000 1.280 34 A HN 0.166 nan 8.150 nan 0.000 0.425 35 I N 0.323 120.885 120.570 -0.013 0.000 2.619 35 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 35 I C -0.694 175.400 176.117 -0.038 0.000 1.100 35 I CA -0.277 60.986 61.300 -0.062 0.000 1.043 35 I CB 2.408 40.324 38.000 -0.140 0.000 1.239 35 I HN 0.698 nan 8.210 nan 0.000 0.420 36 E N 5.111 125.285 120.200 -0.044 0.000 2.134 36 E HA 0.454 4.804 4.350 -0.001 0.000 0.278 36 E C -1.319 175.196 176.600 -0.141 0.000 0.959 36 E CA -0.799 55.608 56.400 0.011 0.000 0.783 36 E CB 2.649 32.456 29.700 0.178 0.000 1.095 36 E HN 0.244 nan 8.360 nan 0.000 0.399 37 L N 3.047 124.210 121.223 -0.099 0.000 2.318 37 L HA 0.445 4.785 4.340 -0.001 0.000 0.277 37 L C -0.160 176.659 176.870 -0.085 0.000 1.008 37 L CA -0.220 54.508 54.840 -0.186 0.000 0.846 37 L CB 1.288 43.274 42.059 -0.121 0.000 1.220 37 L HN 0.528 nan 8.230 nan 0.000 0.423 38 G N 5.579 114.294 108.800 -0.142 0.000 2.390 38 G HA2 0.457 4.417 3.960 -0.001 0.000 0.270 38 G HA3 0.457 4.417 3.960 -0.001 0.000 0.270 38 G C -0.369 174.477 174.900 -0.089 0.000 1.211 38 G CA -0.502 44.664 45.100 0.110 0.000 0.842 38 G HN 0.606 nan 8.290 nan 0.000 0.519 39 I N 4.352 124.885 120.570 -0.062 0.000 2.325 39 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 39 I C -1.671 174.253 176.117 -0.322 0.000 1.019 39 I CA -2.006 59.180 61.300 -0.190 0.000 1.302 39 I CB 2.034 40.058 38.000 0.039 0.000 1.401 39 I HN 0.300 nan 8.210 nan 0.000 0.485 40 P HA 0.063 nan 4.420 nan 0.000 0.268 40 P C -1.033 176.226 177.300 -0.067 0.000 1.205 40 P CA 0.175 62.901 63.100 -0.624 0.000 0.771 40 P CB 0.728 32.115 31.700 -0.522 0.000 0.858 41 F N 1.875 121.751 119.950 -0.124 0.000 2.576 41 F HA 0.265 4.791 4.527 -0.001 0.000 0.313 41 F C 1.426 177.248 175.800 0.037 0.000 1.078 41 F CA -0.575 57.417 58.000 -0.014 0.000 0.921 41 F CB 1.667 40.599 39.000 -0.113 0.000 1.232 41 F HN 0.321 nan 8.300 nan 0.000 0.459 42 S N 0.857 116.104 115.700 -0.756 0.000 2.370 42 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 42 S C 0.086 174.377 174.600 -0.516 0.000 1.033 42 S CA 1.514 59.365 58.200 -0.580 0.000 1.011 42 S CB -0.319 62.525 63.200 -0.594 0.000 0.852 42 S HN 0.646 nan 8.310 nan 0.000 0.457 43 D N 2.832 122.703 120.400 -0.882 0.000 2.456 43 D HA 0.258 4.897 4.640 -0.001 0.000 0.287 43 D C -2.755 173.432 176.300 -0.189 0.000 1.186 43 D CA -1.271 52.526 54.000 -0.338 0.000 0.916 43 D CB 1.437 42.102 40.800 -0.225 0.000 1.029 43 D HN 0.333 nan 8.370 nan 0.000 0.498 44 P HA 0.124 nan 4.420 nan 0.000 0.219 44 P C 1.402 178.729 177.300 0.046 0.000 1.832 44 P CA -0.282 62.696 63.100 -0.204 0.000 1.014 44 P CB -0.387 31.216 31.700 -0.160 0.000 1.939 45 I N -1.878 118.763 120.570 0.118 0.000 2.916 45 I HA -0.022 4.148 4.170 -0.001 0.000 0.267 45 I C 1.441 177.637 176.117 0.133 0.000 1.263 45 I CA 0.884 62.256 61.300 0.121 0.000 1.471 45 I CB -0.336 37.734 38.000 0.116 0.000 1.089 45 I HN -0.022 nan 8.210 nan 0.000 0.468 46 A N 0.333 123.295 122.820 0.237 0.000 2.195 46 A HA 0.143 4.463 4.320 -0.001 0.000 0.210 46 A C 0.829 178.436 177.584 0.038 0.000 1.165 46 A CA 0.079 52.185 52.037 0.114 0.000 0.806 46 A CB -0.251 18.796 19.000 0.078 0.000 0.847 46 A HN 0.434 nan 8.150 nan 0.000 0.482 47 D N -0.185 120.240 120.400 0.042 0.000 2.348 47 D HA 0.411 5.050 4.640 -0.001 0.000 0.249 47 D C 0.436 176.678 176.300 -0.097 0.000 1.110 47 D CA 0.203 54.162 54.000 -0.068 0.000 0.967 47 D CB 1.305 42.010 40.800 -0.158 0.000 1.139 47 D HN 0.203 nan 8.370 nan 0.000 0.466 48 G N -0.060 108.670 108.800 -0.117 0.000 2.562 48 G HA2 0.056 4.016 3.960 -0.001 0.000 0.275 48 G HA3 0.056 4.016 3.960 -0.001 0.000 0.275 48 G C 0.913 175.738 174.900 -0.124 0.000 1.196 48 G CA -0.276 44.763 45.100 -0.102 0.000 0.908 48 G HN 0.451 nan 8.290 nan 0.000 0.524 49 K N -0.756 119.586 120.400 -0.096 0.000 2.052 49 K HA -0.197 4.123 4.320 -0.001 0.000 0.215 49 K C 2.509 179.032 176.600 -0.129 0.000 1.053 49 K CA 2.434 58.663 56.287 -0.097 0.000 0.934 49 K CB -0.439 32.028 32.500 -0.055 0.000 0.717 49 K HN 0.504 nan 8.250 nan 0.000 0.450 50 T N 1.203 115.698 114.554 -0.099 0.000 2.674 50 T HA -0.134 4.215 4.350 -0.001 0.000 0.265 50 T C 1.902 176.531 174.700 -0.118 0.000 1.039 50 T CA 1.757 63.805 62.100 -0.086 0.000 1.150 50 T CB -0.228 68.612 68.868 -0.047 0.000 0.864 50 T HN 0.206 nan 8.240 nan 0.000 0.427 51 I N 1.098 121.585 120.570 -0.138 0.000 2.394 51 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 51 I C 2.861 178.767 176.117 -0.352 0.000 1.136 51 I CA 1.168 62.377 61.300 -0.152 0.000 1.425 51 I CB -0.434 37.451 38.000 -0.192 0.000 1.079 51 I HN 0.315 nan 8.210 nan 0.000 0.425 52 Q N 0.601 120.125 119.800 -0.459 0.000 2.061 52 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 52 Q C 2.039 177.354 176.000 -1.140 0.000 0.984 52 Q CA 1.611 56.962 55.803 -0.754 0.000 0.846 52 Q CB -0.211 28.186 28.738 -0.568 0.000 0.902 52 Q HN 0.581 nan 8.270 nan 0.000 0.421 53 E N 0.542 120.313 120.200 -0.714 0.000 2.153 53 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 53 E C 2.198 178.682 176.600 -0.194 0.000 0.988 53 E CA 1.309 57.433 56.400 -0.460 0.000 0.811 53 E CB -0.033 29.586 29.700 -0.134 0.000 0.746 53 E HN 0.329 nan 8.360 nan 0.000 0.466 54 S N 0.139 115.768 115.700 -0.118 0.000 2.406 54 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 54 S C 1.774 176.447 174.600 0.122 0.000 1.020 54 S CA 0.820 59.046 58.200 0.044 0.000 0.965 54 S CB -0.521 62.746 63.200 0.111 0.000 0.798 54 S HN 0.395 nan 8.310 nan 0.000 0.488 55 H N -0.128 118.875 119.070 -0.111 0.000 2.389 55 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 55 H C 1.842 177.243 175.328 0.121 0.000 1.081 55 H CA 1.671 57.706 56.048 -0.021 0.000 1.345 55 H CB -0.212 29.536 29.762 -0.024 0.000 1.393 55 H HN 0.563 nan 8.280 nan 0.000 0.520 56 Y N 0.864 121.239 120.300 0.125 0.000 2.145 56 Y HA -0.202 4.347 4.550 -0.001 0.000 0.286 56 Y C 2.789 178.718 175.900 0.049 0.000 1.145 56 Y CA 0.277 58.410 58.100 0.055 0.000 1.148 56 Y CB -0.050 38.426 38.460 0.026 0.000 0.981 56 Y HN 0.097 nan 8.280 nan 0.000 0.507 57 R N 0.493 121.119 120.500 0.210 0.000 2.070 57 R HA -0.186 4.153 4.340 -0.001 0.000 0.232 57 R C 2.671 179.042 176.300 0.117 0.000 1.138 57 R CA 1.154 57.334 56.100 0.134 0.000 0.936 57 R CB -0.857 29.504 30.300 0.102 0.000 0.839 57 R HN 0.308 nan 8.270 nan 0.000 0.429 58 A N 1.595 124.475 122.820 0.101 0.000 1.884 58 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 58 A C 2.286 179.963 177.584 0.154 0.000 1.197 58 A CA 1.659 53.750 52.037 0.089 0.000 0.637 58 A CB -0.836 18.134 19.000 -0.050 0.000 0.827 58 A HN 0.216 nan 8.150 nan 0.000 0.450 59 L N -1.104 120.208 121.223 0.148 0.000 2.017 59 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 59 L C 2.610 179.547 176.870 0.112 0.000 1.073 59 L CA 1.461 56.398 54.840 0.162 0.000 0.745 59 L CB -0.438 41.701 42.059 0.133 0.000 0.894 59 L HN 0.216 nan 8.230 nan 0.000 0.432 60 K N 0.334 120.790 120.400 0.093 0.000 2.152 60 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 60 K C 1.550 178.184 176.600 0.058 0.000 1.048 60 K CA 1.335 57.658 56.287 0.060 0.000 0.933 60 K CB -0.616 31.918 32.500 0.057 0.000 0.721 60 K HN 0.506 nan 8.250 nan 0.000 0.447 61 N N -0.269 118.476 118.700 0.076 0.000 2.461 61 N HA -0.025 4.714 4.740 -0.001 0.000 0.188 61 N C 0.396 175.942 175.510 0.060 0.000 1.134 61 N CA 0.436 53.525 53.050 0.064 0.000 0.878 61 N CB 0.386 38.916 38.487 0.072 0.000 0.972 61 N HN 0.291 nan 8.380 nan 0.000 0.456 62 G N 1.462 110.306 108.800 0.074 0.000 2.141 62 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.195 62 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.195 62 G C -0.159 174.771 174.900 0.050 0.000 1.012 62 G CA -0.595 44.532 45.100 0.045 0.000 0.696 62 G HN 0.355 nan 8.290 nan 0.000 0.508 63 F N 1.699 121.647 119.950 -0.003 0.000 2.518 63 F HA 0.590 5.116 4.527 -0.001 0.000 0.359 63 F C 0.260 176.059 175.800 -0.003 0.000 1.118 63 F CA -0.074 57.922 58.000 -0.007 0.000 1.287 63 F CB 0.665 39.666 39.000 0.002 0.000 1.132 63 F HN -0.037 nan 8.300 nan 0.000 0.587 64 K N 7.600 127.206 120.400 -1.323 0.000 2.397 64 K HA 0.194 4.514 4.320 -0.001 0.000 0.253 64 K C 0.308 176.118 176.600 -1.315 0.000 0.932 64 K CA -0.777 54.947 56.287 -0.940 0.000 0.795 64 K CB 1.775 34.007 32.500 -0.447 0.000 1.159 64 K HN 0.732 nan 8.250 nan 0.000 0.424 65 L N 3.335 124.212 121.223 -0.577 0.000 2.040 65 L HA -0.293 4.047 4.340 -0.001 0.000 0.228 65 L C 1.686 178.443 176.870 -0.189 0.000 1.092 65 L CA 2.189 56.943 54.840 -0.143 0.000 0.805 65 L CB -0.202 41.902 42.059 0.074 0.000 0.905 65 L HN 0.660 nan 8.230 nan 0.000 0.443 66 R N -0.613 119.813 120.500 -0.125 0.000 2.316 66 R HA -0.075 4.265 4.340 -0.001 0.000 0.202 66 R C 1.946 178.279 176.300 0.054 0.000 1.029 66 R CA 0.824 56.949 56.100 0.041 0.000 1.018 66 R CB -0.224 30.185 30.300 0.182 0.000 0.888 66 R HN 0.612 nan 8.270 nan 0.000 0.471 67 E N 0.501 120.638 120.200 -0.105 0.000 2.204 67 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 67 E C 1.917 178.672 176.600 0.258 0.000 0.989 67 E CA 0.863 57.287 56.400 0.040 0.000 0.824 67 E CB 0.052 29.652 29.700 -0.167 0.000 0.756 67 E HN 0.357 nan 8.360 nan 0.000 0.477 68 A N 0.812 123.742 122.820 0.185 0.000 1.877 68 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 68 A C 1.755 179.382 177.584 0.072 0.000 1.186 68 A CA 1.125 53.237 52.037 0.126 0.000 0.620 68 A CB -0.616 18.364 19.000 -0.032 0.000 0.822 68 A HN 0.162 nan 8.150 nan 0.000 0.443 69 F N -2.046 118.000 119.950 0.159 0.000 2.234 69 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 69 F C 1.986 177.859 175.800 0.121 0.000 1.087 69 F CA 0.277 58.329 58.000 0.087 0.000 1.340 69 F CB -1.072 37.945 39.000 0.027 0.000 1.031 69 F HN 0.562 nan 8.300 nan 0.000 0.500 70 W N 1.185 122.597 121.300 0.187 0.000 2.338 70 W HA -0.185 4.475 4.660 -0.001 0.000 0.304 70 W C 2.158 178.746 176.519 0.114 0.000 1.212 70 W CA 1.869 59.286 57.345 0.120 0.000 1.264 70 W CB -0.446 29.058 29.460 0.072 0.000 1.142 70 W HN -0.011 nan 8.180 nan 0.000 0.512 71 I N -0.200 120.543 120.570 0.289 0.000 2.226 71 I HA -0.344 3.825 4.170 -0.001 0.000 0.245 71 I C 2.152 178.272 176.117 0.005 0.000 1.100 71 I CA 1.508 62.875 61.300 0.112 0.000 1.374 71 I CB -1.032 37.086 38.000 0.196 0.000 1.057 71 I HN -0.161 nan 8.210 nan 0.000 0.413 72 V N 0.790 120.750 119.914 0.077 0.000 2.307 72 V HA -0.299 3.821 4.120 -0.001 0.000 0.245 72 V C 2.511 178.658 176.094 0.088 0.000 1.045 72 V CA 1.923 64.291 62.300 0.115 0.000 1.024 72 V CB -0.718 31.198 31.823 0.155 0.000 0.651 72 V HN 0.391 nan 8.190 nan 0.000 0.449 73 K N -0.150 120.249 120.400 -0.002 0.000 2.032 73 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 73 K C 2.250 178.763 176.600 -0.145 0.000 1.048 73 K CA 1.732 57.975 56.287 -0.073 0.000 0.927 73 K CB -0.127 32.309 32.500 -0.106 0.000 0.712 73 K HN 0.381 nan 8.250 nan 0.000 0.441 74 E N 0.025 120.030 120.200 -0.324 0.000 2.110 74 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 74 E C 1.813 178.389 176.600 -0.040 0.000 0.988 74 E CA 0.957 57.162 56.400 -0.326 0.000 0.804 74 E CB -0.301 28.952 29.700 -0.744 0.000 0.745 74 E HN 0.346 nan 8.360 nan 0.000 0.458 75 F N 2.005 121.877 119.950 -0.130 0.000 2.186 75 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 75 F C 2.086 177.904 175.800 0.030 0.000 1.090 75 F CA 1.133 59.115 58.000 -0.030 0.000 1.307 75 F CB 0.100 39.078 39.000 -0.037 0.000 1.019 75 F HN -0.151 nan 8.300 nan 0.000 0.489 76 R N 0.823 121.311 120.500 -0.021 0.000 2.241 76 R HA -0.083 4.256 4.340 -0.001 0.000 0.224 76 R C 2.158 178.360 176.300 -0.163 0.000 1.101 76 R CA 0.866 56.899 56.100 -0.111 0.000 0.995 76 R CB -0.686 29.602 30.300 -0.021 0.000 0.870 76 R HN 0.417 nan 8.270 nan 0.000 0.463 77 R N -0.894 119.522 120.500 -0.140 0.000 2.148 77 R HA -0.072 4.268 4.340 -0.001 0.000 0.223 77 R C 1.025 177.093 176.300 -0.388 0.000 1.088 77 R CA 1.185 57.140 56.100 -0.242 0.000 0.985 77 R CB -0.066 30.070 30.300 -0.272 0.000 0.880 77 R HN 0.417 nan 8.270 nan 0.000 0.451 78 H N -2.001 116.904 119.070 -0.275 0.000 2.885 78 H HA 0.277 4.832 4.556 -0.001 0.000 0.260 78 H C 0.064 175.181 175.328 -0.352 0.000 0.985 78 H CA -0.041 55.848 56.048 -0.265 0.000 1.210 78 H CB 0.900 30.526 29.762 -0.227 0.000 1.466 78 H HN -0.085 nan 8.280 nan 0.000 0.493 79 S N -0.470 114.966 115.700 -0.440 0.000 2.595 79 S HA 0.440 4.910 4.470 -0.001 0.000 0.281 79 S C 0.330 174.738 174.600 -0.319 0.000 1.117 79 S CA -0.180 57.739 58.200 -0.469 0.000 0.873 79 S CB 1.257 63.961 63.200 -0.827 0.000 1.108 79 S HN 0.212 nan 8.310 nan 0.000 0.477 80 S N 0.904 116.519 115.700 -0.142 0.000 2.701 80 S HA 0.252 4.721 4.470 -0.001 0.000 0.242 80 S C 0.236 174.866 174.600 0.051 0.000 1.025 80 S CA -0.289 57.888 58.200 -0.038 0.000 1.016 80 S CB -0.105 63.076 63.200 -0.031 0.000 0.977 80 S HN 0.619 nan 8.310 nan 0.000 0.546 81 T N 5.572 120.188 114.554 0.103 0.000 2.908 81 T HA 0.199 4.548 4.350 -0.001 0.000 0.301 81 T C -2.622 172.203 174.700 0.209 0.000 1.019 81 T CA -0.150 62.058 62.100 0.180 0.000 1.152 81 T CB 0.182 69.212 68.868 0.270 0.000 0.966 81 T HN 0.241 nan 8.240 nan 0.000 0.540 82 P HA 0.152 nan 4.420 nan 0.000 0.262 82 P C -0.512 176.880 177.300 0.154 0.000 1.182 82 P CA 0.234 63.424 63.100 0.151 0.000 0.761 82 P CB 0.283 32.075 31.700 0.153 0.000 0.795 83 I N 3.097 123.755 120.570 0.148 0.000 2.433 83 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 83 I C -0.468 175.724 176.117 0.124 0.000 1.001 83 I CA -1.027 60.340 61.300 0.113 0.000 1.119 83 I CB 2.148 40.213 38.000 0.108 0.000 1.289 83 I HN -0.032 nan 8.210 nan 0.000 0.438 84 V N 6.764 126.746 119.914 0.113 0.000 2.448 84 V HA 0.337 4.457 4.120 -0.001 0.000 0.295 84 V C -0.367 175.789 176.094 0.105 0.000 1.025 84 V CA -0.684 61.697 62.300 0.134 0.000 0.859 84 V CB 2.014 33.948 31.823 0.185 0.000 0.988 84 V HN 0.406 nan 8.190 nan 0.000 0.431 85 L N 5.683 126.983 121.223 0.127 0.000 2.260 85 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 85 L C -0.152 176.804 176.870 0.143 0.000 1.057 85 L CA 0.270 55.194 54.840 0.139 0.000 0.811 85 L CB 1.025 43.207 42.059 0.205 0.000 1.184 85 L HN 0.756 nan 8.230 nan 0.000 0.429 86 M N 4.849 124.533 119.600 0.139 0.000 2.238 86 M HA 0.515 4.995 4.480 -0.001 0.000 0.350 86 M C -0.497 175.884 176.300 0.134 0.000 1.138 86 M CA 0.070 55.454 55.300 0.141 0.000 1.040 86 M CB 1.234 33.976 32.600 0.237 0.000 1.639 86 M HN 0.727 nan 8.290 nan 0.000 0.451 87 T N 2.790 117.379 114.554 0.058 0.000 2.802 87 T HA 0.455 4.804 4.350 -0.001 0.000 0.311 87 T C -1.742 172.892 174.700 -0.110 0.000 1.405 87 T CA -0.477 61.656 62.100 0.055 0.000 1.016 87 T CB 0.817 69.730 68.868 0.076 0.000 1.352 87 T HN 0.519 nan 8.240 nan 0.000 0.498 88 Y N 1.605 121.803 120.300 -0.169 0.000 2.316 88 Y HA 0.378 4.928 4.550 -0.001 0.000 0.324 88 Y C 1.134 176.854 175.900 -0.300 0.000 1.267 88 Y CA -0.402 57.517 58.100 -0.301 0.000 1.311 88 Y CB 0.556 38.595 38.460 -0.701 0.000 1.267 88 Y HN 0.791 nan 8.280 nan 0.000 0.516 89 Y N 1.712 121.856 120.300 -0.261 0.000 2.224 89 Y HA -0.288 4.262 4.550 -0.001 0.000 0.289 89 Y C 2.148 177.952 175.900 -0.160 0.000 1.146 89 Y CA 1.910 59.876 58.100 -0.224 0.000 1.182 89 Y CB -0.504 37.845 38.460 -0.185 0.000 0.983 89 Y HN 0.829 nan 8.280 nan 0.000 0.524 90 N N -0.065 118.503 118.700 -0.219 0.000 2.049 90 N HA -0.212 4.528 4.740 -0.001 0.000 0.198 90 N C -0.947 174.485 175.510 -0.131 0.000 1.030 90 N CA 2.638 55.597 53.050 -0.151 0.000 0.870 90 N CB -1.187 37.266 38.487 -0.056 0.000 1.045 90 N HN 0.218 nan 8.380 nan 0.000 0.434 91 P HA -0.080 nan 4.420 nan 0.000 0.215 91 P C 1.338 178.501 177.300 -0.228 0.000 1.157 91 P CA 1.190 64.237 63.100 -0.087 0.000 0.868 91 P CB 0.014 31.696 31.700 -0.029 0.000 0.788 92 I N -2.490 117.760 120.570 -0.534 0.000 2.179 92 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 92 I C 2.422 178.342 176.117 -0.327 0.000 1.088 92 I CA 1.471 62.370 61.300 -0.668 0.000 1.357 92 I CB -0.686 36.921 38.000 -0.655 0.000 1.051 92 I HN -0.070 nan 8.210 nan 0.000 0.409 93 Y N 2.196 122.114 120.300 -0.636 0.000 2.097 93 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 93 Y C 2.757 178.538 175.900 -0.199 0.000 1.152 93 Y CA 1.647 59.423 58.100 -0.540 0.000 1.136 93 Y CB -0.362 37.649 38.460 -0.748 0.000 0.975 93 Y HN -0.009 nan 8.280 nan 0.000 0.498 94 R N -0.264 120.125 120.500 -0.185 0.000 2.091 94 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 94 R C 2.452 178.685 176.300 -0.112 0.000 1.136 94 R CA 1.342 57.354 56.100 -0.146 0.000 0.959 94 R CB -0.712 29.589 30.300 0.002 0.000 0.856 94 R HN 0.443 nan 8.270 nan 0.000 0.437 95 A N 0.522 123.323 122.820 -0.031 0.000 1.898 95 A HA 0.209 4.529 4.320 -0.001 0.000 0.214 95 A C 0.955 178.555 177.584 0.027 0.000 1.183 95 A CA 1.150 53.222 52.037 0.059 0.000 0.622 95 A CB -0.035 19.103 19.000 0.231 0.000 0.824 95 A HN 0.469 nan 8.150 nan 0.000 0.444 96 G N -2.002 106.794 108.800 -0.007 0.000 3.239 96 G HA2 0.154 4.114 3.960 -0.001 0.000 0.666 96 G HA3 0.154 4.114 3.960 -0.001 0.000 0.666 96 G C 0.228 175.195 174.900 0.112 0.000 1.313 96 G CA -0.365 44.736 45.100 0.002 0.000 1.001 96 G HN 0.625 nan 8.290 nan 0.000 0.573 97 V N 3.459 123.449 119.914 0.127 0.000 2.215 97 V HA -0.300 3.820 4.120 -0.001 0.000 0.249 97 V C 3.054 179.268 176.094 0.199 0.000 1.054 97 V CA 2.972 65.409 62.300 0.228 0.000 1.012 97 V CB -0.633 31.349 31.823 0.265 0.000 0.639 97 V HN 0.878 nan 8.190 nan 0.000 0.448 98 R N -0.016 120.548 120.500 0.107 0.000 2.091 98 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 98 R C 2.240 178.581 176.300 0.069 0.000 1.136 98 R CA 2.000 58.136 56.100 0.060 0.000 0.959 98 R CB -0.330 29.984 30.300 0.023 0.000 0.856 98 R HN 0.627 nan 8.270 nan 0.000 0.437 99 N N 0.130 118.882 118.700 0.085 0.000 2.084 99 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 99 N C 1.597 177.163 175.510 0.093 0.000 1.030 99 N CA 1.409 54.499 53.050 0.067 0.000 0.849 99 N CB -0.546 37.985 38.487 0.074 0.000 1.012 99 N HN 0.183 nan 8.380 nan 0.000 0.423 100 F N 1.969 121.954 119.950 0.059 0.000 2.075 100 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 100 F C 2.266 178.124 175.800 0.096 0.000 1.113 100 F CA 1.110 59.187 58.000 0.128 0.000 1.218 100 F CB -0.346 38.767 39.000 0.189 0.000 0.984 100 F HN -0.082 nan 8.300 nan 0.000 0.472 101 L N -0.189 121.213 121.223 0.299 0.000 2.012 101 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 101 L C 2.797 179.651 176.870 -0.026 0.000 1.073 101 L CA 1.271 56.200 54.840 0.148 0.000 0.748 101 L CB -1.333 40.781 42.059 0.091 0.000 0.891 101 L HN 0.259 nan 8.230 nan 0.000 0.431 102 A N -0.139 122.654 122.820 -0.044 0.000 1.883 102 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 102 A C 2.265 179.733 177.584 -0.193 0.000 1.186 102 A CA 2.015 53.996 52.037 -0.093 0.000 0.624 102 A CB -0.611 18.349 19.000 -0.067 0.000 0.822 102 A HN 0.484 nan 8.150 nan 0.000 0.444 103 E N -0.296 119.728 120.200 -0.292 0.000 2.110 103 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 103 E C 2.109 178.220 176.600 -0.814 0.000 0.988 103 E CA 1.022 57.090 56.400 -0.553 0.000 0.804 103 E CB -0.248 29.052 29.700 -0.667 0.000 0.745 103 E HN 0.556 nan 8.360 nan 0.000 0.458 104 A N 1.117 123.539 122.820 -0.664 0.000 1.902 104 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 104 A C 2.085 179.567 177.584 -0.170 0.000 1.181 104 A CA 1.846 53.663 52.037 -0.366 0.000 0.623 104 A CB -0.431 18.540 19.000 -0.048 0.000 0.818 104 A HN 0.130 nan 8.150 nan 0.000 0.443 105 K N 0.334 120.652 120.400 -0.135 0.000 2.057 105 K HA -0.011 4.309 4.320 -0.001 0.000 0.207 105 K C 1.935 178.481 176.600 -0.090 0.000 1.049 105 K CA 1.726 57.968 56.287 -0.074 0.000 0.931 105 K CB -0.597 31.866 32.500 -0.061 0.000 0.714 105 K HN 0.314 nan 8.250 nan 0.000 0.440 106 A N 0.168 122.900 122.820 -0.146 0.000 2.019 106 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 106 A C 2.103 179.618 177.584 -0.114 0.000 1.164 106 A CA 2.069 54.028 52.037 -0.130 0.000 0.644 106 A CB -0.885 18.019 19.000 -0.160 0.000 0.805 106 A HN 0.548 nan 8.150 nan 0.000 0.449 107 S N -2.123 113.492 115.700 -0.141 0.000 2.489 107 S HA 0.347 4.817 4.470 -0.001 0.000 0.228 107 S C 1.362 175.968 174.600 0.011 0.000 0.995 107 S CA 1.208 59.376 58.200 -0.052 0.000 0.934 107 S CB -0.130 63.080 63.200 0.016 0.000 0.771 107 S HN 1.874 nan 8.310 nan 0.000 0.522 108 G N -0.026 108.778 108.800 0.008 0.000 2.159 108 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.170 108 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.170 108 G C -0.124 174.820 174.900 0.074 0.000 1.007 108 G CA -0.227 44.896 45.100 0.038 0.000 0.672 108 G HN 0.574 nan 8.290 nan 0.000 0.507 109 V N 1.591 121.550 119.914 0.075 0.000 2.614 109 V HA 0.301 4.421 4.120 -0.001 0.000 0.291 109 V C 1.049 177.193 176.094 0.083 0.000 1.049 109 V CA 0.470 62.830 62.300 0.101 0.000 1.038 109 V CB 1.420 33.319 31.823 0.128 0.000 0.980 109 V HN 0.297 nan 8.190 nan 0.000 0.481 110 D N 2.963 123.423 120.400 0.099 0.000 2.269 110 D HA 0.164 4.804 4.640 -0.001 0.000 0.220 110 D C 0.799 177.156 176.300 0.094 0.000 0.962 110 D CA 1.031 55.085 54.000 0.090 0.000 0.884 110 D CB 0.576 41.439 40.800 0.105 0.000 1.023 110 D HN 0.668 nan 8.370 nan 0.000 0.484 111 G N 0.167 109.037 108.800 0.117 0.000 2.569 111 G HA2 0.639 4.599 3.960 -0.001 0.000 0.300 111 G HA3 0.639 4.599 3.960 -0.001 0.000 0.300 111 G C -1.444 173.523 174.900 0.111 0.000 1.269 111 G CA -0.501 44.662 45.100 0.105 0.000 0.959 111 G HN 0.106 nan 8.290 nan 0.000 0.478 112 I N 0.128 120.754 120.570 0.093 0.000 2.619 112 I HA 0.632 4.802 4.170 -0.001 0.000 0.292 112 I C -1.759 174.367 176.117 0.015 0.000 1.100 112 I CA -1.182 60.196 61.300 0.131 0.000 1.043 112 I CB 2.210 40.376 38.000 0.278 0.000 1.239 112 I HN 0.448 nan 8.210 nan 0.000 0.420 113 L N 8.474 129.688 121.223 -0.016 0.000 2.356 113 L HA 0.598 4.938 4.340 -0.001 0.000 0.277 113 L C -1.517 175.267 176.870 -0.143 0.000 0.996 113 L CA -0.358 54.398 54.840 -0.140 0.000 0.822 113 L CB 1.768 43.775 42.059 -0.088 0.000 1.256 113 L HN 0.329 nan 8.230 nan 0.000 0.413 114 V N 6.551 126.295 119.914 -0.284 0.000 2.293 114 V HA 0.202 4.322 4.120 -0.001 0.000 0.275 114 V C 1.156 177.062 176.094 -0.313 0.000 1.021 114 V CA -0.445 61.670 62.300 -0.309 0.000 0.815 114 V CB 1.078 32.618 31.823 -0.472 0.000 1.025 114 V HN 0.778 nan 8.190 nan 0.000 0.448 115 V N 3.349 123.053 119.914 -0.350 0.000 2.282 115 V HA -0.184 3.935 4.120 -0.001 0.000 0.249 115 V C 1.685 177.596 176.094 -0.305 0.000 1.057 115 V CA 2.491 64.564 62.300 -0.378 0.000 1.032 115 V CB -0.287 31.127 31.823 -0.682 0.000 0.645 115 V HN 1.115 nan 8.190 nan 0.000 0.447 116 D N -0.783 119.431 120.400 -0.310 0.000 2.559 116 D HA 0.133 4.773 4.640 -0.001 0.000 0.234 116 D C 0.361 176.521 176.300 -0.233 0.000 1.226 116 D CA -0.583 53.307 54.000 -0.183 0.000 0.830 116 D CB -0.256 40.510 40.800 -0.056 0.000 1.028 116 D HN 0.308 nan 8.370 nan 0.000 0.492 117 L N 1.891 122.921 121.223 -0.320 0.000 2.628 117 L HA 0.181 4.521 4.340 -0.001 0.000 0.274 117 L C -2.341 174.292 176.870 -0.394 0.000 1.209 117 L CA -0.840 53.695 54.840 -0.509 0.000 0.930 117 L CB -0.068 41.703 42.059 -0.479 0.000 1.183 117 L HN -0.160 nan 8.230 nan 0.000 0.492 118 P HA 0.004 nan 4.420 nan 0.000 0.271 118 P C 0.799 177.983 177.300 -0.193 0.000 1.220 118 P CA -0.167 62.720 63.100 -0.354 0.000 0.768 118 P CB 1.124 32.502 31.700 -0.537 0.000 0.848 119 V N 4.630 124.496 119.914 -0.080 0.000 2.453 119 V HA -0.262 3.857 4.120 -0.001 0.000 0.252 119 V C 1.623 177.764 176.094 0.078 0.000 1.068 119 V CA 1.779 64.076 62.300 -0.004 0.000 1.070 119 V CB -1.222 30.602 31.823 0.002 0.000 0.664 119 V HN 0.517 nan 8.190 nan 0.000 0.461 120 F N 0.936 120.845 119.950 -0.068 0.000 2.333 120 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 120 F C 2.007 177.948 175.800 0.235 0.000 1.083 120 F CA 2.171 60.195 58.000 0.040 0.000 1.395 120 F CB -0.302 38.696 39.000 -0.004 0.000 1.056 120 F HN 0.477 nan 8.300 nan 0.000 0.529 121 H N -1.778 117.264 119.070 -0.047 0.000 2.652 121 H HA 0.352 4.908 4.556 -0.001 0.000 0.274 121 H C 2.098 177.429 175.328 0.006 0.000 1.021 121 H CA 0.121 56.120 56.048 -0.082 0.000 1.187 121 H CB 0.320 30.031 29.762 -0.084 0.000 1.505 121 H HN 0.273 nan 8.280 nan 0.000 0.530 122 A N 2.171 125.064 122.820 0.122 0.000 1.849 122 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 122 A C 2.145 179.842 177.584 0.189 0.000 1.202 122 A CA 1.400 53.536 52.037 0.165 0.000 0.629 122 A CB -0.155 18.875 19.000 0.050 0.000 0.834 122 A HN 0.128 nan 8.150 nan 0.000 0.447 123 K N -0.306 120.137 120.400 0.072 0.000 2.000 123 K HA -0.256 4.063 4.320 -0.001 0.000 0.218 123 K C 1.983 178.621 176.600 0.063 0.000 1.053 123 K CA 1.917 58.229 56.287 0.042 0.000 0.946 123 K CB -0.973 31.516 32.500 -0.018 0.000 0.723 123 K HN 0.794 nan 8.250 nan 0.000 0.446 124 E N 0.045 120.266 120.200 0.034 0.000 2.070 124 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 124 E C 2.071 178.727 176.600 0.093 0.000 1.004 124 E CA 1.198 57.615 56.400 0.028 0.000 0.805 124 E CB -0.244 29.439 29.700 -0.030 0.000 0.744 124 E HN 0.256 nan 8.360 nan 0.000 0.451 125 F N 1.698 121.681 119.950 0.056 0.000 2.126 125 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 125 F C 2.564 178.429 175.800 0.108 0.000 1.096 125 F CA 2.397 60.459 58.000 0.105 0.000 1.255 125 F CB -0.703 38.381 39.000 0.139 0.000 0.997 125 F HN 0.152 nan 8.300 nan 0.000 0.479 126 T N -2.626 112.003 114.554 0.125 0.000 2.951 126 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 126 T C 1.627 176.303 174.700 -0.040 0.000 1.073 126 T CA 1.408 63.540 62.100 0.054 0.000 1.134 126 T CB -0.561 68.428 68.868 0.202 0.000 0.884 126 T HN 0.477 nan 8.240 nan 0.000 0.479 127 E N 0.867 121.049 120.200 -0.029 0.000 2.152 127 E HA 0.101 4.451 4.350 -0.001 0.000 0.192 127 E C 2.098 178.655 176.600 -0.070 0.000 0.983 127 E CA 0.832 57.210 56.400 -0.036 0.000 0.818 127 E CB -0.231 29.457 29.700 -0.020 0.000 0.758 127 E HN 0.532 nan 8.360 nan 0.000 0.467 128 I N 1.143 121.646 120.570 -0.113 0.000 2.286 128 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 128 I C 2.534 178.547 176.117 -0.174 0.000 1.104 128 I CA 0.664 61.889 61.300 -0.126 0.000 1.397 128 I CB -0.262 37.664 38.000 -0.124 0.000 1.072 128 I HN 0.076 nan 8.210 nan 0.000 0.417 129 A N 1.078 123.719 122.820 -0.298 0.000 1.865 129 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 129 A C 2.460 179.971 177.584 -0.121 0.000 1.191 129 A CA 1.923 53.795 52.037 -0.274 0.000 0.623 129 A CB -0.728 18.043 19.000 -0.382 0.000 0.826 129 A HN 0.336 nan 8.150 nan 0.000 0.444 130 R N -0.140 120.309 120.500 -0.085 0.000 2.091 130 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 130 R C 2.050 178.327 176.300 -0.038 0.000 1.136 130 R CA 1.903 57.979 56.100 -0.040 0.000 0.959 130 R CB -0.332 29.956 30.300 -0.021 0.000 0.856 130 R HN 0.707 nan 8.270 nan 0.000 0.437 131 E N -0.078 120.093 120.200 -0.047 0.000 2.077 131 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 131 E C 1.584 178.160 176.600 -0.039 0.000 0.989 131 E CA 0.974 57.352 56.400 -0.038 0.000 0.800 131 E CB 0.059 29.736 29.700 -0.039 0.000 0.746 131 E HN 0.327 nan 8.360 nan 0.000 0.452 132 E N -0.507 119.663 120.200 -0.051 0.000 2.502 132 E HA 0.000 4.350 4.350 -0.001 0.000 0.194 132 E C 0.974 177.552 176.600 -0.036 0.000 1.062 132 E CA 0.597 56.970 56.400 -0.045 0.000 0.867 132 E CB 0.554 30.224 29.700 -0.050 0.000 0.888 132 E HN 0.406 nan 8.360 nan 0.000 0.510 133 G N 1.365 110.146 108.800 -0.031 0.000 2.147 133 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 133 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 133 G C 0.171 175.067 174.900 -0.007 0.000 1.005 133 G CA -0.014 45.076 45.100 -0.017 0.000 0.713 133 G HN 0.170 nan 8.290 nan 0.000 0.515 134 I N 0.425 120.987 120.570 -0.014 0.000 2.377 134 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 134 I C 0.629 176.753 176.117 0.011 0.000 0.987 134 I CA -0.906 60.399 61.300 0.008 0.000 1.185 134 I CB 1.540 39.548 38.000 0.013 0.000 1.341 134 I HN 0.027 nan 8.210 nan 0.000 0.455 135 K N 3.712 124.135 120.400 0.038 0.000 2.218 135 K HA 0.321 4.641 4.320 -0.001 0.000 0.276 135 K C 0.244 176.867 176.600 0.039 0.000 1.022 135 K CA -0.416 55.899 56.287 0.046 0.000 0.946 135 K CB 1.010 33.549 32.500 0.066 0.000 1.000 135 K HN 0.686 nan 8.250 nan 0.000 0.468 136 T N -1.463 113.121 114.554 0.050 0.000 2.889 136 T HA 0.376 4.726 4.350 -0.001 0.000 0.291 136 T C -0.045 174.580 174.700 -0.125 0.000 0.995 136 T CA -0.869 61.232 62.100 0.001 0.000 1.092 136 T CB 0.907 69.885 68.868 0.184 0.000 0.954 136 T HN 0.146 nan 8.240 nan 0.000 0.506 137 V N 3.543 123.241 119.914 -0.360 0.000 2.443 137 V HA 0.503 4.622 4.120 -0.001 0.000 0.293 137 V C -0.938 174.833 176.094 -0.537 0.000 1.021 137 V CA -0.857 61.161 62.300 -0.470 0.000 0.848 137 V CB 0.660 32.136 31.823 -0.580 0.000 0.998 137 V HN 0.874 nan 8.190 nan 0.000 0.424 138 F N 4.083 123.967 119.950 -0.110 0.000 2.470 138 F HA 0.676 5.203 4.527 -0.001 0.000 0.329 138 F C 0.058 175.856 175.800 -0.002 0.000 1.072 138 F CA -0.698 57.276 58.000 -0.043 0.000 0.989 138 F CB 1.856 40.842 39.000 -0.023 0.000 1.193 138 F HN 0.362 nan 8.300 nan 0.000 0.481 139 L N 2.187 123.510 121.223 0.166 0.000 2.334 139 L HA 0.936 5.275 4.340 -0.001 0.000 0.272 139 L C -1.082 175.827 176.870 0.064 0.000 1.020 139 L CA -0.467 54.423 54.840 0.082 0.000 0.812 139 L CB 1.497 43.553 42.059 -0.006 0.000 1.264 139 L HN 0.748 nan 8.230 nan 0.000 0.439 140 A N 3.279 126.115 122.820 0.027 0.000 2.486 140 A HA 0.886 5.205 4.320 -0.001 0.000 0.300 140 A C -1.136 176.449 177.584 0.002 0.000 1.048 140 A CA -0.122 51.931 52.037 0.027 0.000 0.696 140 A CB 1.647 20.682 19.000 0.058 0.000 1.278 140 A HN 1.028 nan 8.150 nan 0.000 0.405 141 A N 1.776 124.593 122.820 -0.004 0.000 2.344 141 A HA 0.886 5.206 4.320 -0.001 0.000 0.307 141 A C -2.244 175.333 177.584 -0.011 0.000 1.151 141 A CA -1.882 50.147 52.037 -0.014 0.000 0.842 141 A CB 0.438 19.428 19.000 -0.016 0.000 1.350 141 A HN 0.431 nan 8.150 nan 0.000 0.459 142 P HA -0.120 nan 4.420 nan 0.000 0.226 142 P C 0.485 177.776 177.300 -0.015 0.000 1.146 142 P CA 1.433 64.499 63.100 -0.056 0.000 0.773 142 P CB 0.047 31.690 31.700 -0.094 0.000 0.772 143 N N -2.522 116.183 118.700 0.008 0.000 2.235 143 N HA 0.016 4.756 4.740 -0.001 0.000 0.209 143 N C -0.444 175.067 175.510 0.001 0.000 1.122 143 N CA 0.190 53.245 53.050 0.008 0.000 0.845 143 N CB -0.719 37.777 38.487 0.015 0.000 1.004 143 N HN -0.126 nan 8.380 nan 0.000 0.499 144 T N 4.378 118.933 114.554 0.001 0.000 2.737 144 T HA 0.249 4.599 4.350 -0.001 0.000 0.296 144 T C -2.308 172.395 174.700 0.004 0.000 0.922 144 T CA -0.819 61.283 62.100 0.003 0.000 1.079 144 T CB 1.514 70.388 68.868 0.010 0.000 0.892 144 T HN 0.255 nan 8.240 nan 0.000 0.514 145 P HA 0.302 nan 4.420 nan 0.000 0.276 145 P C 0.787 178.089 177.300 0.003 0.000 1.244 145 P CA -0.474 62.627 63.100 0.001 0.000 0.801 145 P CB 0.911 32.609 31.700 -0.002 0.000 1.006 146 A N 2.761 125.584 122.820 0.005 0.000 1.881 146 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 146 A C 1.995 179.580 177.584 0.002 0.000 1.215 146 A CA 2.509 54.550 52.037 0.007 0.000 0.648 146 A CB -1.677 17.328 19.000 0.007 0.000 0.832 146 A HN 0.619 nan 8.150 nan 0.000 0.455 147 E N -0.836 119.363 120.200 -0.002 0.000 2.147 147 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 147 E C 2.150 178.742 176.600 -0.014 0.000 1.005 147 E CA 1.609 58.005 56.400 -0.007 0.000 0.810 147 E CB -0.269 29.427 29.700 -0.008 0.000 0.736 147 E HN 0.657 nan 8.360 nan 0.000 0.460 148 R N 0.186 120.678 120.500 -0.013 0.000 2.119 148 R HA 0.023 4.363 4.340 -0.001 0.000 0.222 148 R C 2.155 178.442 176.300 -0.022 0.000 1.088 148 R CA 0.550 56.637 56.100 -0.022 0.000 0.984 148 R CB -0.132 30.157 30.300 -0.018 0.000 0.884 148 R HN 0.216 nan 8.270 nan 0.000 0.447 149 L N 0.881 122.102 121.223 -0.005 0.000 2.131 149 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 149 L C 2.458 179.327 176.870 -0.002 0.000 1.092 149 L CA 1.275 56.120 54.840 0.008 0.000 0.759 149 L CB -0.310 41.763 42.059 0.023 0.000 0.903 149 L HN 0.103 nan 8.230 nan 0.000 0.435 150 K N 0.109 120.504 120.400 -0.009 0.000 2.025 150 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 150 K C 1.829 178.407 176.600 -0.036 0.000 1.049 150 K CA 1.564 57.843 56.287 -0.013 0.000 0.933 150 K CB -0.475 32.018 32.500 -0.011 0.000 0.714 150 K HN 0.028 nan 8.250 nan 0.000 0.438 151 V N 1.200 121.083 119.914 -0.052 0.000 2.343 151 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 151 V C 2.300 178.306 176.094 -0.146 0.000 1.051 151 V CA 1.972 64.219 62.300 -0.088 0.000 1.036 151 V CB -0.423 31.348 31.823 -0.087 0.000 0.654 151 V HN 0.294 nan 8.190 nan 0.000 0.451 152 I N 0.285 120.772 120.570 -0.138 0.000 2.142 152 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 152 I C 2.427 178.471 176.117 -0.121 0.000 1.078 152 I CA 2.095 63.277 61.300 -0.197 0.000 1.343 152 I CB -0.537 37.423 38.000 -0.067 0.000 1.046 152 I HN 0.351 nan 8.210 nan 0.000 0.405 153 D N 1.183 121.563 120.400 -0.034 0.000 2.133 153 D HA -0.238 4.401 4.640 -0.001 0.000 0.195 153 D C 1.686 177.981 176.300 -0.008 0.000 0.997 153 D CA 1.544 55.549 54.000 0.008 0.000 0.840 153 D CB -0.105 40.708 40.800 0.021 0.000 0.947 153 D HN 0.251 nan 8.370 nan 0.000 0.452 154 D N -0.864 119.511 120.400 -0.041 0.000 2.264 154 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 154 D C 1.804 178.075 176.300 -0.048 0.000 0.966 154 D CA 0.574 54.552 54.000 -0.037 0.000 0.864 154 D CB -0.137 40.638 40.800 -0.042 0.000 0.933 154 D HN 0.427 nan 8.370 nan 0.000 0.499 155 M N -0.134 119.394 119.600 -0.119 0.000 2.502 155 M HA 0.030 4.510 4.480 -0.001 0.000 0.243 155 M C 0.266 176.609 176.300 0.071 0.000 1.130 155 M CA 0.447 55.671 55.300 -0.127 0.000 1.055 155 M CB 0.473 32.795 32.600 -0.463 0.000 1.457 155 M HN -0.279 nan 8.290 nan 0.000 0.488 156 T N 0.892 115.509 114.554 0.106 0.000 2.780 156 T HA 0.184 4.534 4.350 -0.001 0.000 0.294 156 T C 1.235 176.021 174.700 0.145 0.000 0.949 156 T CA -0.134 62.112 62.100 0.244 0.000 1.074 156 T CB 1.222 70.225 68.868 0.225 0.000 0.910 156 T HN 0.369 nan 8.240 nan 0.000 0.501 157 T N -0.282 114.356 114.554 0.140 0.000 2.971 157 T HA 0.259 4.608 4.350 -0.001 0.000 0.252 157 T C 1.867 176.617 174.700 0.083 0.000 1.022 157 T CA 0.293 62.447 62.100 0.090 0.000 0.980 157 T CB 0.167 69.080 68.868 0.075 0.000 1.044 157 T HN 0.546 nan 8.240 nan 0.000 0.501 158 G N 1.575 110.426 108.800 0.085 0.000 2.664 158 G HA2 0.509 4.468 3.960 -0.001 0.000 0.216 158 G HA3 0.509 4.468 3.960 -0.001 0.000 0.216 158 G C 0.127 175.171 174.900 0.241 0.000 1.243 158 G CA 0.381 45.555 45.100 0.123 0.000 0.859 158 G HN 0.753 nan 8.290 nan 0.000 0.574 159 F N -2.511 117.486 119.950 0.079 0.000 2.843 159 F HA 0.545 5.072 4.527 -0.001 0.000 0.323 159 F C -1.517 174.384 175.800 0.168 0.000 1.142 159 F CA -1.641 56.410 58.000 0.085 0.000 0.925 159 F CB 0.917 39.951 39.000 0.056 0.000 1.277 159 F HN 0.060 nan 8.300 nan 0.000 0.446 160 V N 2.954 123.060 119.914 0.319 0.000 2.406 160 V HA 0.186 4.305 4.120 -0.001 0.000 0.272 160 V C -0.913 175.445 176.094 0.440 0.000 1.043 160 V CA -0.398 62.056 62.300 0.257 0.000 0.915 160 V CB 0.813 32.770 31.823 0.223 0.000 0.988 160 V HN 0.692 nan 8.190 nan 0.000 0.466 161 Y N 6.625 127.008 120.300 0.139 0.000 2.454 161 Y HA 0.513 5.063 4.550 -0.001 0.000 0.345 161 Y C -0.218 175.774 175.900 0.153 0.000 0.970 161 Y CA -1.534 56.688 58.100 0.204 0.000 1.204 161 Y CB 0.659 39.184 38.460 0.109 0.000 1.122 161 Y HN 0.495 nan 8.280 nan 0.000 0.514 162 L N 7.822 129.170 121.223 0.210 0.000 2.276 162 L HA 0.572 4.912 4.340 -0.001 0.000 0.286 162 L C -0.050 176.870 176.870 0.083 0.000 1.061 162 L CA -0.963 53.953 54.840 0.127 0.000 0.807 162 L CB 0.765 42.974 42.059 0.249 0.000 1.177 162 L HN 0.428 nan 8.230 nan 0.000 0.429 163 V N 0.114 120.053 119.914 0.041 0.000 3.113 163 V HA 0.832 4.952 4.120 -0.001 0.000 0.316 163 V C -0.363 175.757 176.094 0.043 0.000 1.125 163 V CA -0.599 61.722 62.300 0.036 0.000 1.026 163 V CB 2.041 33.695 31.823 -0.282 0.000 1.080 163 V HN 0.711 nan 8.190 nan 0.000 0.444 164 S N 0.930 116.629 115.700 -0.000 0.000 2.680 164 S HA 0.477 4.947 4.470 -0.001 0.000 0.262 164 S C 0.183 174.794 174.600 0.018 0.000 1.138 164 S CA -0.617 57.525 58.200 -0.096 0.000 1.072 164 S CB 1.023 63.924 63.200 -0.498 0.000 1.097 164 S HN 0.832 nan 8.310 nan 0.000 0.468 165 L N 4.123 125.356 121.223 0.017 0.000 2.362 165 L HA -0.035 4.305 4.340 -0.001 0.000 0.219 165 L C 1.415 178.241 176.870 -0.074 0.000 1.134 165 L CA 1.085 55.886 54.840 -0.066 0.000 0.807 165 L CB -0.432 41.543 42.059 -0.140 0.000 0.927 165 L HN 0.754 nan 8.230 nan 0.000 0.447 166 Y N 0.385 120.611 120.300 -0.124 0.000 2.151 166 Y HA -0.166 4.383 4.550 -0.001 0.000 0.284 166 Y C 1.981 177.826 175.900 -0.091 0.000 1.166 166 Y CA 0.987 59.022 58.100 -0.110 0.000 1.163 166 Y CB -1.085 37.290 38.460 -0.141 0.000 0.974 166 Y HN 0.291 nan 8.280 nan 0.000 0.511 167 G N -0.562 108.279 108.800 0.068 0.000 2.553 167 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.242 167 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.242 167 G C 0.152 175.058 174.900 0.009 0.000 1.277 167 G CA 0.063 45.176 45.100 0.022 0.000 0.910 167 G HN 0.615 nan 8.290 nan 0.000 0.576 168 T N -2.787 111.773 114.554 0.011 0.000 2.876 168 T HA 0.871 5.221 4.350 -0.001 0.000 0.277 168 T C 0.669 175.391 174.700 0.036 0.000 0.997 168 T CA 0.844 62.949 62.100 0.009 0.000 0.966 168 T CB 1.498 70.389 68.868 0.039 0.000 1.312 168 T HN 2.200 nan 8.240 nan 0.000 0.598 174 E N 1.932 122.220 120.200 0.147 0.000 2.283 174 E HA 0.349 4.698 4.350 -0.001 0.000 0.271 174 E C 0.191 176.802 176.600 0.019 0.000 1.031 174 E CA -0.869 55.610 56.400 0.131 0.000 0.868 174 E CB 1.517 31.285 29.700 0.113 0.000 1.094 174 E HN 0.206 nan 8.360 nan 0.000 0.401 175 I N 4.173 124.740 120.570 -0.004 0.000 2.496 175 I HA 0.091 4.261 4.170 -0.001 0.000 0.285 175 I C -1.800 174.336 176.117 0.030 0.000 1.080 175 I CA -2.285 58.960 61.300 -0.091 0.000 1.404 175 I CB -0.304 37.556 38.000 -0.234 0.000 1.403 175 I HN 0.262 nan 8.210 nan 0.000 0.539 176 P HA 0.080 nan 4.420 nan 0.000 0.271 176 P C 0.384 177.652 177.300 -0.054 0.000 1.218 176 P CA -0.433 62.604 63.100 -0.105 0.000 0.780 176 P CB 0.918 32.465 31.700 -0.254 0.000 0.901 177 K N 1.101 121.498 120.400 -0.005 0.000 2.127 177 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 177 K C 1.934 178.504 176.600 -0.051 0.000 1.047 177 K CA 1.662 57.971 56.287 0.036 0.000 0.927 177 K CB -1.372 31.114 32.500 -0.023 0.000 0.716 177 K HN 0.506 nan 8.250 nan 0.000 0.450 178 T N 0.498 114.912 114.554 -0.233 0.000 2.833 178 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 178 T C 1.769 176.235 174.700 -0.389 0.000 1.054 178 T CA 1.348 63.248 62.100 -0.334 0.000 1.135 178 T CB -0.066 68.463 68.868 -0.564 0.000 0.869 178 T HN 0.321 nan 8.240 nan 0.000 0.466 179 A N -0.562 121.940 122.820 -0.531 0.000 1.897 179 A HA 0.061 4.380 4.320 -0.001 0.000 0.215 179 A C 1.999 179.333 177.584 -0.416 0.000 1.181 179 A CA 1.185 52.732 52.037 -0.817 0.000 0.620 179 A CB -0.980 17.284 19.000 -1.228 0.000 0.821 179 A HN 0.658 nan 8.150 nan 0.000 0.443 180 Y N 0.201 120.412 120.300 -0.147 0.000 2.224 180 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 180 Y C 2.396 178.299 175.900 0.004 0.000 1.146 180 Y CA 1.597 59.704 58.100 0.011 0.000 1.182 180 Y CB -0.059 38.398 38.460 -0.006 0.000 0.983 180 Y HN 0.485 nan 8.280 nan 0.000 0.524 181 D N 0.283 120.738 120.400 0.091 0.000 2.144 181 D HA -0.174 4.466 4.640 -0.001 0.000 0.200 181 D C 2.157 178.477 176.300 0.034 0.000 0.978 181 D CA 0.969 54.994 54.000 0.043 0.000 0.833 181 D CB -0.041 40.752 40.800 -0.011 0.000 0.961 181 D HN 0.329 nan 8.370 nan 0.000 0.470 182 L N 0.987 122.208 121.223 -0.003 0.000 2.017 182 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 182 L C 2.390 179.328 176.870 0.114 0.000 1.073 182 L CA 1.356 56.214 54.840 0.030 0.000 0.745 182 L CB -1.059 40.990 42.059 -0.016 0.000 0.894 182 L HN 0.135 nan 8.230 nan 0.000 0.432 183 L N -0.206 121.127 121.223 0.183 0.000 2.017 183 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 183 L C 2.724 179.675 176.870 0.135 0.000 1.073 183 L CA 2.034 56.989 54.840 0.192 0.000 0.745 183 L CB -0.786 41.411 42.059 0.231 0.000 0.894 183 L HN 0.348 nan 8.230 nan 0.000 0.432 184 R N -0.724 119.852 120.500 0.128 0.000 2.091 184 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 184 R C 2.478 178.821 176.300 0.071 0.000 1.136 184 R CA 1.798 57.956 56.100 0.096 0.000 0.959 184 R CB -0.158 30.194 30.300 0.087 0.000 0.856 184 R HN 0.372 nan 8.270 nan 0.000 0.437 185 R N -0.474 120.064 120.500 0.064 0.000 2.092 185 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 185 R C 2.325 178.659 176.300 0.056 0.000 1.119 185 R CA 1.188 57.317 56.100 0.049 0.000 0.970 185 R CB -0.293 30.029 30.300 0.037 0.000 0.864 185 R HN 0.252 nan 8.270 nan 0.000 0.440 186 A N 1.591 124.455 122.820 0.074 0.000 1.902 186 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 186 A C 1.780 179.409 177.584 0.075 0.000 1.181 186 A CA 1.353 53.438 52.037 0.081 0.000 0.623 186 A CB -0.149 18.916 19.000 0.109 0.000 0.818 186 A HN 0.046 nan 8.150 nan 0.000 0.443 187 K N -0.485 119.961 120.400 0.076 0.000 2.288 187 K HA -0.035 4.285 4.320 -0.001 0.000 0.201 187 K C 1.858 178.489 176.600 0.052 0.000 1.048 187 K CA 1.152 57.479 56.287 0.066 0.000 0.956 187 K CB -0.319 32.221 32.500 0.068 0.000 0.746 187 K HN 0.521 nan 8.250 nan 0.000 0.461 188 R N 0.295 120.823 120.500 0.048 0.000 2.276 188 R HA 0.143 4.482 4.340 -0.001 0.000 0.203 188 R C 1.577 177.896 176.300 0.032 0.000 1.017 188 R CA 0.577 56.699 56.100 0.036 0.000 1.010 188 R CB 0.189 30.509 30.300 0.033 0.000 0.900 188 R HN 0.131 nan 8.270 nan 0.000 0.469 189 I N -1.913 118.679 120.570 0.036 0.000 4.398 189 I HA 0.088 4.257 4.170 -0.001 0.000 0.310 189 I C 0.104 176.242 176.117 0.034 0.000 1.232 189 I CA -0.325 60.993 61.300 0.031 0.000 1.312 189 I CB 0.642 38.659 38.000 0.028 0.000 1.347 189 I HN -0.059 nan 8.210 nan 0.000 0.454 190 C N 2.519 121.847 119.300 0.047 0.000 2.629 190 C HA 0.122 4.582 4.460 -0.001 0.000 0.410 190 C C 1.986 177.005 174.990 0.048 0.000 1.339 190 C CA -0.065 58.985 59.018 0.053 0.000 1.810 190 C CB -0.234 27.553 27.740 0.078 0.000 2.549 190 C HN 0.384 nan 8.230 nan 0.000 0.589 191 R N 1.539 122.064 120.500 0.041 0.000 2.127 191 R HA 0.021 4.360 4.340 -0.001 0.000 0.217 191 R C 0.887 177.210 176.300 0.037 0.000 1.074 191 R CA 0.449 56.569 56.100 0.033 0.000 0.991 191 R CB -0.013 30.301 30.300 0.024 0.000 0.895 191 R HN 0.708 nan 8.270 nan 0.000 0.450 192 N N 1.701 120.434 118.700 0.054 0.000 2.371 192 N HA 0.005 4.745 4.740 -0.001 0.000 0.243 192 N C -0.241 175.313 175.510 0.074 0.000 1.287 192 N CA 0.441 53.531 53.050 0.067 0.000 0.911 192 N CB 0.642 39.192 38.487 0.105 0.000 1.142 192 N HN 0.035 nan 8.380 nan 0.000 0.451 193 K N 0.222 120.653 120.400 0.052 0.000 2.138 193 K HA 0.303 4.622 4.320 -0.001 0.000 0.251 193 K C -0.228 176.488 176.600 0.193 0.000 1.015 193 K CA -0.509 55.798 56.287 0.034 0.000 0.917 193 K CB 0.811 33.187 32.500 -0.206 0.000 1.021 193 K HN 0.377 nan 8.250 nan 0.000 0.485 194 V N -2.084 117.967 119.914 0.228 0.000 2.823 194 V HA 0.833 4.952 4.120 -0.001 0.000 0.312 194 V C -0.921 175.376 176.094 0.338 0.000 1.072 194 V CA -0.922 61.574 62.300 0.327 0.000 0.937 194 V CB 1.605 33.558 31.823 0.216 0.000 1.013 194 V HN 0.812 nan 8.190 nan 0.000 0.430 195 A N 3.631 126.685 122.820 0.389 0.000 2.350 195 A HA 0.931 5.250 4.320 -0.001 0.000 0.324 195 A C -0.348 177.347 177.584 0.184 0.000 1.118 195 A CA -0.312 51.808 52.037 0.139 0.000 0.783 195 A CB 1.804 20.783 19.000 -0.036 0.000 1.236 195 A HN 2.227 nan 8.150 nan 0.000 0.457 196 V N -0.105 119.756 119.914 -0.089 0.000 2.459 196 V HA 0.878 4.998 4.120 -0.001 0.000 0.295 196 V C 0.268 176.210 176.094 -0.253 0.000 1.029 196 V CA -0.013 62.025 62.300 -0.436 0.000 0.874 196 V CB 1.386 32.542 31.823 -1.111 0.000 0.985 196 V HN 1.322 nan 8.190 nan 0.000 0.438 197 G N 3.296 112.024 108.800 -0.121 0.000 3.986 197 G HA2 0.537 4.496 3.960 -0.001 0.000 0.343 197 G HA3 0.537 4.496 3.960 -0.001 0.000 0.343 197 G C -0.311 174.747 174.900 0.263 0.000 1.413 197 G CA -0.287 44.882 45.100 0.114 0.000 1.143 197 G HN 0.777 nan 8.290 nan 0.000 0.488 198 F N 1.176 121.088 119.950 -0.063 0.000 2.647 198 F HA 0.250 4.777 4.527 -0.001 0.000 0.300 198 F C 1.644 177.379 175.800 -0.108 0.000 1.106 198 F CA -0.332 57.598 58.000 -0.116 0.000 1.313 198 F CB 1.110 39.992 39.000 -0.196 0.000 1.007 198 F HN 0.551 nan 8.300 nan 0.000 0.536 199 G N 2.234 111.098 108.800 0.106 0.000 2.298 199 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.287 199 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.287 199 G C -0.033 174.899 174.900 0.052 0.000 1.075 199 G CA 0.100 45.232 45.100 0.053 0.000 0.960 199 G HN 0.372 nan 8.290 nan 0.000 0.502 200 V N -1.604 118.354 119.914 0.073 0.000 2.872 200 V HA 0.743 4.863 4.120 -0.001 0.000 0.307 200 V C 1.007 177.249 176.094 0.247 0.000 1.072 200 V CA 1.145 63.566 62.300 0.201 0.000 1.148 200 V CB 1.563 33.482 31.823 0.160 0.000 0.954 200 V HN 1.602 nan 8.190 nan 0.000 0.490 201 S N 1.166 117.111 115.700 0.409 0.000 2.800 201 S HA 0.396 4.865 4.470 -0.001 0.000 0.266 201 S C 0.075 174.651 174.600 -0.040 0.000 1.029 201 S CA -0.568 57.712 58.200 0.134 0.000 1.302 201 S CB -0.035 63.246 63.200 0.136 0.000 1.212 201 S HN 0.839 nan 8.310 nan 0.000 0.683 202 K N 0.668 120.917 120.400 -0.252 0.000 2.435 202 K HA 0.538 4.857 4.320 -0.001 0.000 0.251 202 K C 0.230 176.686 176.600 -0.241 0.000 0.954 202 K CA -1.021 55.033 56.287 -0.387 0.000 0.820 202 K CB 1.634 33.719 32.500 -0.691 0.000 1.292 202 K HN -0.052 nan 8.250 nan 0.000 0.436 203 R N 2.291 122.707 120.500 -0.141 0.000 2.091 203 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 203 R C 1.580 177.858 176.300 -0.036 0.000 1.136 203 R CA 2.465 58.525 56.100 -0.066 0.000 0.959 203 R CB -0.242 30.027 30.300 -0.051 0.000 0.856 203 R HN 0.834 nan 8.270 nan 0.000 0.437 204 E N -1.183 118.978 120.200 -0.065 0.000 2.265 204 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 204 E C 1.462 178.137 176.600 0.126 0.000 0.996 204 E CA 1.427 57.834 56.400 0.012 0.000 0.832 204 E CB -0.487 29.215 29.700 0.002 0.000 0.756 204 E HN 0.685 nan 8.360 nan 0.000 0.491 205 H N 0.432 119.532 119.070 0.050 0.000 2.326 205 H HA -0.066 4.490 4.556 -0.001 0.000 0.301 205 H C 2.335 177.691 175.328 0.046 0.000 1.081 205 H CA 1.232 57.318 56.048 0.064 0.000 1.334 205 H CB 0.293 30.081 29.762 0.043 0.000 1.385 205 H HN 0.013 nan 8.280 nan 0.000 0.504 206 V N 0.559 120.565 119.914 0.153 0.000 2.255 206 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 206 V C 2.505 178.637 176.094 0.063 0.000 1.051 206 V CA 1.576 63.917 62.300 0.069 0.000 1.018 206 V CB -0.456 31.385 31.823 0.029 0.000 0.641 206 V HN 0.245 nan 8.190 nan 0.000 0.445 207 V N -0.395 119.557 119.914 0.065 0.000 2.287 207 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 207 V C 2.665 178.808 176.094 0.083 0.000 1.053 207 V CA 2.504 64.839 62.300 0.059 0.000 1.027 207 V CB -0.825 31.027 31.823 0.048 0.000 0.646 207 V HN 0.605 nan 8.190 nan 0.000 0.447 208 S N -0.594 115.180 115.700 0.123 0.000 2.356 208 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 208 S C 1.916 176.636 174.600 0.200 0.000 1.032 208 S CA 1.558 59.859 58.200 0.170 0.000 1.005 208 S CB -0.308 63.041 63.200 0.247 0.000 0.867 208 S HN 0.503 nan 8.310 nan 0.000 0.449 209 L N 0.830 122.149 121.223 0.161 0.000 2.093 209 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 209 L C 2.350 179.259 176.870 0.065 0.000 1.085 209 L CA 0.877 55.776 54.840 0.099 0.000 0.755 209 L CB -0.394 41.652 42.059 -0.022 0.000 0.904 209 L HN 0.339 nan 8.230 nan 0.000 0.435 210 L N -0.297 120.957 121.223 0.051 0.000 2.109 210 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 210 L C 2.652 179.556 176.870 0.057 0.000 1.086 210 L CA 1.057 55.921 54.840 0.040 0.000 0.760 210 L CB -0.410 41.666 42.059 0.029 0.000 0.910 210 L HN 0.237 nan 8.230 nan 0.000 0.437 211 K N 0.206 120.647 120.400 0.068 0.000 2.209 211 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 211 K C 1.258 177.902 176.600 0.073 0.000 1.048 211 K CA 1.125 57.450 56.287 0.063 0.000 0.940 211 K CB 0.216 32.753 32.500 0.062 0.000 0.729 211 K HN 0.193 nan 8.250 nan 0.000 0.451 212 E N -0.630 119.632 120.200 0.104 0.000 2.437 212 E HA 0.058 4.408 4.350 -0.001 0.000 0.189 212 E C 0.722 177.383 176.600 0.102 0.000 1.054 212 E CA 0.611 57.082 56.400 0.119 0.000 0.874 212 E CB 0.917 30.741 29.700 0.207 0.000 1.011 212 E HN 0.591 nan 8.360 nan 0.000 0.474 213 G N 0.859 109.706 108.800 0.078 0.000 2.184 213 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.206 213 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.206 213 G C 0.512 175.451 174.900 0.065 0.000 0.995 213 G CA -0.098 45.044 45.100 0.070 0.000 0.651 213 G HN 0.442 nan 8.290 nan 0.000 0.511 214 A N 0.308 123.157 122.820 0.048 0.000 2.444 214 A HA 0.616 4.936 4.320 -0.001 0.000 0.273 214 A C 1.116 178.729 177.584 0.049 0.000 1.136 214 A CA 0.863 52.914 52.037 0.023 0.000 0.799 214 A CB -0.003 18.963 19.000 -0.057 0.000 1.081 214 A HN 0.413 nan 8.150 nan 0.000 0.509 215 N N 1.818 120.585 118.700 0.111 0.000 2.244 215 N HA 0.113 4.853 4.740 -0.001 0.000 0.183 215 N C 0.793 176.422 175.510 0.198 0.000 1.016 215 N CA 1.501 54.664 53.050 0.189 0.000 0.866 215 N CB 0.130 38.769 38.487 0.253 0.000 0.980 215 N HN 0.747 nan 8.380 nan 0.000 0.430 216 G N -0.788 108.033 108.800 0.036 0.000 2.638 216 G HA2 0.558 4.517 3.960 -0.001 0.000 0.302 216 G HA3 0.558 4.517 3.960 -0.001 0.000 0.302 216 G C -1.554 173.161 174.900 -0.308 0.000 1.365 216 G CA -0.402 44.468 45.100 -0.384 0.000 0.987 216 G HN -0.075 nan 8.290 nan 0.000 0.495 217 V N 2.026 121.772 119.914 -0.280 0.000 2.378 217 V HA 0.375 4.495 4.120 -0.001 0.000 0.288 217 V C 0.199 176.178 176.094 -0.192 0.000 1.016 217 V CA -0.723 61.455 62.300 -0.203 0.000 0.840 217 V CB 1.359 33.106 31.823 -0.127 0.000 0.994 217 V HN 0.575 nan 8.190 nan 0.000 0.431 218 V N 5.771 125.598 119.914 -0.145 0.000 2.649 218 V HA 0.355 4.474 4.120 -0.001 0.000 0.292 218 V C 0.022 176.106 176.094 -0.016 0.000 1.055 218 V CA -0.223 62.029 62.300 -0.082 0.000 1.023 218 V CB 1.842 33.664 31.823 -0.002 0.000 0.992 218 V HN 0.615 nan 8.190 nan 0.000 0.480 219 V N 4.541 124.459 119.914 0.007 0.000 2.349 219 V HA 0.632 4.752 4.120 -0.001 0.000 0.284 219 V C 0.649 176.798 176.094 0.091 0.000 1.014 219 V CA 0.466 62.784 62.300 0.031 0.000 0.826 219 V CB 0.862 32.684 31.823 -0.002 0.000 1.009 219 V HN 0.999 nan 8.190 nan 0.000 0.431 220 G N 2.166 111.034 108.800 0.114 0.000 2.639 220 G HA2 0.019 3.979 3.960 -0.001 0.000 0.201 220 G HA3 0.019 3.979 3.960 -0.001 0.000 0.201 220 G C 1.418 176.399 174.900 0.135 0.000 1.260 220 G CA 0.958 46.187 45.100 0.215 0.000 0.749 220 G HN 0.525 nan 8.290 nan 0.000 0.611 221 S N 1.685 117.418 115.700 0.055 0.000 2.372 221 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 221 S C 2.687 177.304 174.600 0.028 0.000 1.044 221 S CA 1.838 60.054 58.200 0.027 0.000 1.050 221 S CB -0.519 62.685 63.200 0.007 0.000 0.901 221 S HN 0.642 nan 8.310 nan 0.000 0.447 222 A N 0.790 123.628 122.820 0.030 0.000 1.972 222 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 222 A C 2.091 179.673 177.584 -0.004 0.000 1.169 222 A CA 1.141 53.186 52.037 0.014 0.000 0.635 222 A CB -0.535 18.474 19.000 0.016 0.000 0.810 222 A HN 0.478 nan 8.150 nan 0.000 0.446 223 L N -1.246 119.979 121.223 0.003 0.000 2.145 223 L HA -0.043 4.296 4.340 -0.001 0.000 0.201 223 L C 2.425 179.270 176.870 -0.042 0.000 1.075 223 L CA 0.553 55.372 54.840 -0.035 0.000 0.773 223 L CB -0.611 41.429 42.059 -0.031 0.000 0.936 223 L HN 0.177 nan 8.230 nan 0.000 0.451 224 V N 0.698 120.626 119.914 0.022 0.000 2.392 224 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 224 V C 2.608 178.699 176.094 -0.005 0.000 1.059 224 V CA 1.934 64.255 62.300 0.034 0.000 1.051 224 V CB -0.607 31.281 31.823 0.108 0.000 0.658 224 V HN 0.452 nan 8.190 nan 0.000 0.455 225 K N 0.069 120.463 120.400 -0.011 0.000 2.063 225 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 225 K C 2.042 178.614 176.600 -0.047 0.000 1.048 225 K CA 1.826 58.099 56.287 -0.024 0.000 0.928 225 K CB -0.209 32.280 32.500 -0.018 0.000 0.713 225 K HN 0.451 nan 8.250 nan 0.000 0.442 226 I N 0.757 121.288 120.570 -0.066 0.000 2.353 226 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 226 I C 2.081 178.122 176.117 -0.126 0.000 1.119 226 I CA 0.805 62.044 61.300 -0.101 0.000 1.417 226 I CB -0.073 37.872 38.000 -0.092 0.000 1.078 226 I HN 0.164 nan 8.210 nan 0.000 0.421 227 I N 0.731 121.222 120.570 -0.131 0.000 2.493 227 I HA -0.159 4.010 4.170 -0.001 0.000 0.254 227 I C 2.528 178.632 176.117 -0.021 0.000 1.160 227 I CA 1.290 62.523 61.300 -0.112 0.000 1.445 227 I CB -0.639 37.301 38.000 -0.100 0.000 1.086 227 I HN 0.242 nan 8.210 nan 0.000 0.433 228 G N 0.437 109.223 108.800 -0.023 0.000 2.448 228 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 228 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 228 G C 1.468 176.354 174.900 -0.023 0.000 1.135 228 G CA 0.313 45.410 45.100 -0.005 0.000 0.784 228 G HN 0.439 nan 8.290 nan 0.000 0.543 229 E N -0.238 119.928 120.200 -0.057 0.000 2.276 229 E HA 0.094 4.444 4.350 -0.001 0.000 0.193 229 E C 1.825 178.359 176.600 -0.110 0.000 0.983 229 E CA 0.332 56.683 56.400 -0.082 0.000 0.861 229 E CB 0.248 29.883 29.700 -0.109 0.000 0.817 229 E HN 0.135 nan 8.360 nan 0.000 0.485 230 K N -0.043 120.286 120.400 -0.118 0.000 2.399 230 K HA 0.184 4.504 4.320 -0.001 0.000 0.196 230 K C 1.084 177.682 176.600 -0.004 0.000 1.103 230 K CA 0.742 56.957 56.287 -0.121 0.000 0.986 230 K CB 1.186 33.553 32.500 -0.221 0.000 0.952 230 K HN 0.183 nan 8.250 nan 0.000 0.541 231 G N 2.330 111.155 108.800 0.042 0.000 2.556 231 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.283 231 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.283 231 G C 0.695 175.741 174.900 0.244 0.000 1.177 231 G CA 0.510 45.682 45.100 0.120 0.000 0.978 231 G HN 0.276 nan 8.290 nan 0.000 0.554 232 R N 1.183 121.801 120.500 0.198 0.000 2.193 232 R HA -0.003 4.337 4.340 -0.001 0.000 0.229 232 R C 1.511 177.974 176.300 0.272 0.000 1.110 232 R CA 1.411 57.643 56.100 0.219 0.000 0.988 232 R CB -0.136 30.225 30.300 0.102 0.000 0.871 232 R HN 0.530 nan 8.270 nan 0.000 0.458 233 E N 0.154 120.481 120.200 0.211 0.000 2.403 233 E HA 0.078 4.427 4.350 -0.001 0.000 0.188 233 E C 1.114 177.876 176.600 0.271 0.000 1.056 233 E CA 0.144 56.676 56.400 0.220 0.000 0.892 233 E CB 0.602 30.395 29.700 0.155 0.000 1.049 233 E HN 0.286 nan 8.360 nan 0.000 0.465 234 A N 0.812 123.771 122.820 0.232 0.000 2.016 234 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 234 A C 2.179 179.831 177.584 0.113 0.000 1.162 234 A CA 1.220 53.302 52.037 0.075 0.000 0.662 234 A CB -0.531 18.314 19.000 -0.259 0.000 0.812 234 A HN 0.187 nan 8.150 nan 0.000 0.450 235 T N 1.100 115.799 114.554 0.241 0.000 2.464 235 T HA -0.304 4.046 4.350 -0.001 0.000 0.245 235 T C 1.664 176.439 174.700 0.126 0.000 1.298 235 T CA 2.358 64.610 62.100 0.252 0.000 1.152 235 T CB -0.583 68.485 68.868 0.334 0.000 0.854 235 T HN 0.673 nan 8.240 nan 0.000 0.428 236 E N 0.875 121.132 120.200 0.095 0.000 2.085 236 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 236 E C 1.917 178.405 176.600 -0.187 0.000 0.994 236 E CA 1.196 57.548 56.400 -0.081 0.000 0.801 236 E CB -0.698 28.874 29.700 -0.214 0.000 0.743 236 E HN 0.604 nan 8.360 nan 0.000 0.453 237 F N 0.284 120.219 119.950 -0.025 0.000 2.234 237 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 237 F C 1.943 177.692 175.800 -0.085 0.000 1.087 237 F CA 0.697 58.667 58.000 -0.051 0.000 1.340 237 F CB -0.322 38.645 39.000 -0.056 0.000 1.031 237 F HN -0.039 nan 8.300 nan 0.000 0.500 238 L N -0.102 121.148 121.223 0.045 0.000 2.056 238 L HA -0.204 4.136 4.340 -0.001 0.000 0.207 238 L C 2.293 179.119 176.870 -0.074 0.000 1.078 238 L CA 1.399 56.208 54.840 -0.053 0.000 0.749 238 L CB -0.631 41.347 42.059 -0.136 0.000 0.901 238 L HN 0.071 nan 8.230 nan 0.000 0.433 239 K N -0.189 120.184 120.400 -0.044 0.000 2.097 239 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 239 K C 2.152 178.651 176.600 -0.170 0.000 1.049 239 K CA 0.916 57.159 56.287 -0.073 0.000 0.933 239 K CB -0.056 32.486 32.500 0.070 0.000 0.717 239 K HN 0.136 nan 8.250 nan 0.000 0.442 240 K N 1.276 121.608 120.400 -0.114 0.000 2.057 240 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 240 K C 2.076 178.611 176.600 -0.109 0.000 1.049 240 K CA 1.260 57.482 56.287 -0.107 0.000 0.931 240 K CB -0.133 32.309 32.500 -0.096 0.000 0.714 240 K HN -0.034 nan 8.250 nan 0.000 0.440 241 K N 1.391 121.738 120.400 -0.089 0.000 2.097 241 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 241 K C 1.922 178.439 176.600 -0.138 0.000 1.050 241 K CA 0.985 57.223 56.287 -0.082 0.000 0.938 241 K CB -0.384 32.086 32.500 -0.049 0.000 0.718 241 K HN -0.124 nan 8.250 nan 0.000 0.442 242 V N 1.468 121.249 119.914 -0.222 0.000 2.427 242 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 242 V C 1.984 177.867 176.094 -0.353 0.000 1.051 242 V CA 2.061 64.176 62.300 -0.308 0.000 1.048 242 V CB -0.452 31.090 31.823 -0.469 0.000 0.666 242 V HN 0.407 nan 8.190 nan 0.000 0.456 243 E N -0.150 119.814 120.200 -0.392 0.000 2.077 243 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 243 E C 2.244 178.769 176.600 -0.125 0.000 0.989 243 E CA 1.379 57.627 56.400 -0.252 0.000 0.800 243 E CB -0.117 29.484 29.700 -0.166 0.000 0.746 243 E HN 0.717 nan 8.360 nan 0.000 0.452 244 E N 1.219 121.353 120.200 -0.110 0.000 2.031 244 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 244 E C 2.074 178.634 176.600 -0.067 0.000 0.994 244 E CA 0.847 57.205 56.400 -0.071 0.000 0.800 244 E CB -0.066 29.597 29.700 -0.062 0.000 0.752 244 E HN 0.223 nan 8.360 nan 0.000 0.447 245 L N 0.749 121.926 121.223 -0.078 0.000 2.450 245 L HA -0.100 4.240 4.340 -0.001 0.000 0.224 245 L C 2.135 178.976 176.870 -0.048 0.000 1.149 245 L CA 0.389 55.194 54.840 -0.059 0.000 0.816 245 L CB -0.098 41.927 42.059 -0.055 0.000 0.932 245 L HN 0.276 nan 8.230 nan 0.000 0.449 246 L N -0.607 120.579 121.223 -0.061 0.000 2.640 246 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 246 L C 1.148 178.011 176.870 -0.011 0.000 1.123 246 L CA 0.152 54.974 54.840 -0.029 0.000 0.900 246 L CB 0.030 42.074 42.059 -0.025 0.000 1.146 246 L HN 0.394 nan 8.230 nan 0.000 0.484 247 G N 2.312 111.098 108.800 -0.022 0.000 2.314 247 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.292 247 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.292 247 G C 0.063 174.963 174.900 -0.000 0.000 1.059 247 G CA 0.817 45.910 45.100 -0.011 0.000 0.982 247 G HN 0.493 nan 8.290 nan 0.000 0.505 248 I N 0.000 120.569 120.570 -0.002 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.310 61.300 0.016 0.000 1.566 248 I CB 0.000 38.030 38.000 0.050 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494