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 2pqj_1_A DATA FIRST_RESID 21 DATA SEQUENCE MKFTEIFPVE DANYPYSAFI ASVRKDVIKH CTDHKGIFQP VLPPEKKVPE DATA SEQUENCE LWLYTELKTR TSSITLAIRM DNLYLVGFRT PGGVWWEFGK DGDTHLLGDN DATA SEQUENCE PRWLGFGGRY QDLIGNKGLE TVTMGRAEMT RAVNDLAKKK KXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XADTKSKLVK LVVMVCEGLR FNTVSRTVDA DATA SEQUENCE GFNSQHGVTL TVTQGKQVQK WDRISKAAFE WADHPTAVIP DMQKLGIKDK DATA SEQUENCE NEAARIVALV KNQ 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.406 176.300 0.177 0.000 1.140 21 M CA 0.000 55.394 55.300 0.157 0.000 0.988 21 M CB 0.000 32.729 32.600 0.216 0.000 1.302 22 K N 0.720 121.183 120.400 0.106 0.000 2.234 22 K HA 0.769 5.089 4.320 -0.000 0.000 0.277 22 K C -0.850 175.839 176.600 0.150 0.000 1.038 22 K CA -0.171 56.225 56.287 0.181 0.000 0.888 22 K CB 0.774 33.381 32.500 0.178 0.000 1.091 22 K HN 0.202 nan 8.250 nan 0.000 0.467 23 F N 1.578 121.678 119.950 0.250 0.000 2.427 23 F HA 0.273 4.800 4.527 -0.000 0.000 0.352 23 F C 1.367 177.287 175.800 0.201 0.000 1.100 23 F CA 0.264 58.424 58.000 0.266 0.000 1.191 23 F CB 1.900 41.019 39.000 0.199 0.000 1.128 23 F HN 0.531 nan 8.300 nan 0.000 0.533 24 T N 3.480 118.238 114.554 0.341 0.000 2.904 24 T HA 0.102 4.452 4.350 -0.000 0.000 0.290 24 T C -0.090 174.773 174.700 0.273 0.000 1.018 24 T CA -0.672 61.591 62.100 0.272 0.000 1.075 24 T CB 0.356 69.386 68.868 0.271 0.000 0.986 24 T HN 0.473 nan 8.240 nan 0.000 0.523 25 E N 2.321 122.655 120.200 0.223 0.000 2.415 25 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 25 E C 0.482 177.198 176.600 0.194 0.000 0.995 25 E CA -0.221 56.291 56.400 0.188 0.000 0.915 25 E CB 0.420 30.218 29.700 0.165 0.000 0.951 25 E HN 0.399 nan 8.360 nan 0.000 0.449 26 I N 3.004 123.653 120.570 0.132 0.000 2.932 26 I HA -0.142 4.027 4.170 -0.000 0.000 0.295 26 I C 0.320 176.476 176.117 0.066 0.000 1.227 26 I CA 1.005 62.353 61.300 0.080 0.000 1.429 26 I CB -0.242 37.761 38.000 0.005 0.000 1.339 26 I HN 0.532 nan 8.210 nan 0.000 0.589 27 F N 7.179 126.990 119.950 -0.231 0.000 2.434 27 F HA 0.394 4.921 4.527 -0.000 0.000 0.355 27 F C -2.261 173.345 175.800 -0.323 0.000 1.115 27 F CA -2.243 55.531 58.000 -0.376 0.000 1.010 27 F CB 1.729 40.258 39.000 -0.786 0.000 1.234 27 F HN 0.206 nan 8.300 nan 0.000 0.439 28 P HA 0.066 nan 4.420 nan 0.000 0.260 28 P C 0.798 177.670 177.300 -0.714 0.000 1.651 28 P CA 0.083 62.842 63.100 -0.568 0.000 1.139 28 P CB 0.970 32.298 31.700 -0.619 0.000 1.756 29 V N 2.882 122.306 119.914 -0.817 0.000 2.282 29 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 29 V C 2.139 178.047 176.094 -0.310 0.000 1.057 29 V CA 1.858 63.733 62.300 -0.707 0.000 1.032 29 V CB -0.803 30.771 31.823 -0.414 0.000 0.645 29 V HN 0.495 nan 8.190 nan 0.000 0.447 30 E N -0.313 119.760 120.200 -0.212 0.000 2.208 30 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 30 E C 0.736 177.308 176.600 -0.046 0.000 0.988 30 E CA 0.533 56.864 56.400 -0.115 0.000 0.828 30 E CB -0.086 29.559 29.700 -0.092 0.000 0.763 30 E HN 0.579 nan 8.360 nan 0.000 0.478 31 D N 0.032 120.426 120.400 -0.012 0.000 2.359 31 D HA 0.091 4.731 4.640 -0.000 0.000 0.250 31 D C 0.456 176.863 176.300 0.177 0.000 1.264 31 D CA -0.024 54.045 54.000 0.116 0.000 0.911 31 D CB 0.953 41.907 40.800 0.257 0.000 1.056 31 D HN 0.016 nan 8.370 nan 0.000 0.499 32 A N 4.246 127.131 122.820 0.109 0.000 2.259 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.212 32 A C 1.530 179.185 177.584 0.120 0.000 1.178 32 A CA 0.516 52.625 52.037 0.120 0.000 0.734 32 A CB -0.235 18.805 19.000 0.067 0.000 0.774 32 A HN 0.548 nan 8.150 nan 0.000 0.481 33 N N -1.174 117.579 118.700 0.089 0.000 2.424 33 N HA 0.056 4.795 4.740 -0.000 0.000 0.178 33 N C -0.705 174.722 175.510 -0.139 0.000 1.060 33 N CA 0.497 53.506 53.050 -0.069 0.000 0.901 33 N CB -0.072 38.291 38.487 -0.206 0.000 0.979 33 N HN 0.586 nan 8.380 nan 0.000 0.451 34 Y N 1.069 121.465 120.300 0.159 0.000 2.335 34 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 34 Y C -1.973 174.135 175.900 0.347 0.000 0.987 34 Y CA -2.240 56.006 58.100 0.243 0.000 1.140 34 Y CB 1.113 39.747 38.460 0.291 0.000 1.173 34 Y HN -0.084 nan 8.280 nan 0.000 0.486 35 P HA 0.039 nan 4.420 nan 0.000 0.276 35 P C 0.119 177.593 177.300 0.290 0.000 1.244 35 P CA -0.358 62.936 63.100 0.324 0.000 0.801 35 P CB 0.842 32.654 31.700 0.185 0.000 1.006 36 Y N 1.208 121.485 120.300 -0.037 0.000 2.314 36 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 36 Y C 2.110 177.869 175.900 -0.234 0.000 1.129 36 Y CA 2.080 59.947 58.100 -0.388 0.000 1.201 36 Y CB -0.615 37.231 38.460 -1.023 0.000 0.999 36 Y HN 0.328 nan 8.280 nan 0.000 0.541 37 S N 0.592 116.272 115.700 -0.033 0.000 2.383 37 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 37 S C 2.229 176.742 174.600 -0.146 0.000 1.030 37 S CA 1.059 59.213 58.200 -0.078 0.000 1.002 37 S CB -1.120 62.102 63.200 0.036 0.000 0.829 37 S HN 0.549 nan 8.310 nan 0.000 0.467 38 A N 1.820 124.597 122.820 -0.071 0.000 1.872 38 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 38 A C 1.882 179.397 177.584 -0.114 0.000 1.187 38 A CA 1.301 53.315 52.037 -0.039 0.000 0.614 38 A CB -1.133 17.911 19.000 0.072 0.000 0.826 38 A HN 0.473 nan 8.150 nan 0.000 0.442 39 F N 1.574 121.274 119.950 -0.418 0.000 2.045 39 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 39 F C 1.985 177.497 175.800 -0.480 0.000 1.114 39 F CA 1.811 59.447 58.000 -0.606 0.000 1.207 39 F CB -0.589 37.592 39.000 -1.366 0.000 0.964 39 F HN 0.182 nan 8.300 nan 0.000 0.486 40 I N 0.974 121.007 120.570 -0.896 0.000 2.091 40 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 40 I C 2.826 178.669 176.117 -0.456 0.000 1.061 40 I CA 1.638 62.446 61.300 -0.821 0.000 1.317 40 I CB -2.233 35.376 38.000 -0.651 0.000 1.031 40 I HN 0.306 nan 8.210 nan 0.000 0.401 41 A N 0.462 123.103 122.820 -0.298 0.000 1.869 41 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 41 A C 2.651 180.148 177.584 -0.145 0.000 1.203 41 A CA 3.017 54.954 52.037 -0.167 0.000 0.638 41 A CB -1.291 17.648 19.000 -0.102 0.000 0.831 41 A HN 0.459 nan 8.150 nan 0.000 0.450 42 S N -1.015 114.607 115.700 -0.131 0.000 2.365 42 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 42 S C 1.912 176.455 174.600 -0.095 0.000 1.039 42 S CA 1.962 60.120 58.200 -0.069 0.000 1.033 42 S CB -0.641 62.554 63.200 -0.009 0.000 0.887 42 S HN 0.360 nan 8.310 nan 0.000 0.447 43 V N 1.981 121.768 119.914 -0.213 0.000 2.307 43 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 43 V C 2.638 178.651 176.094 -0.135 0.000 1.045 43 V CA 2.108 64.288 62.300 -0.199 0.000 1.024 43 V CB -0.799 30.789 31.823 -0.392 0.000 0.651 43 V HN 0.434 nan 8.190 nan 0.000 0.449 44 R N 0.303 120.706 120.500 -0.161 0.000 2.096 44 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 44 R C 2.414 178.685 176.300 -0.048 0.000 1.139 44 R CA 1.752 57.794 56.100 -0.097 0.000 0.952 44 R CB -0.443 29.797 30.300 -0.099 0.000 0.854 44 R HN 0.510 nan 8.270 nan 0.000 0.436 45 K N 0.355 120.727 120.400 -0.047 0.000 2.074 45 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 45 K C 1.687 178.286 176.600 -0.000 0.000 1.048 45 K CA 1.762 58.038 56.287 -0.020 0.000 0.926 45 K CB -0.157 32.333 32.500 -0.016 0.000 0.713 45 K HN 0.192 nan 8.250 nan 0.000 0.444 46 D N 0.382 120.787 120.400 0.010 0.000 2.097 46 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 46 D C 2.051 178.407 176.300 0.094 0.000 0.989 46 D CA 0.907 54.938 54.000 0.052 0.000 0.827 46 D CB -0.342 40.496 40.800 0.064 0.000 0.966 46 D HN -0.083 nan 8.370 nan 0.000 0.456 47 V N 1.558 121.509 119.914 0.062 0.000 2.287 47 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 47 V C 2.553 178.711 176.094 0.105 0.000 1.053 47 V CA 1.197 63.548 62.300 0.085 0.000 1.027 47 V CB -0.394 31.435 31.823 0.011 0.000 0.646 47 V HN 0.222 nan 8.190 nan 0.000 0.447 48 I N -0.426 120.171 120.570 0.045 0.000 2.264 48 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 48 I C 2.409 178.530 176.117 0.006 0.000 1.111 48 I CA 1.571 62.888 61.300 0.029 0.000 1.382 48 I CB -0.575 37.430 38.000 0.007 0.000 1.060 48 I HN 0.314 nan 8.210 nan 0.000 0.418 49 K N -0.067 120.309 120.400 -0.039 0.000 2.366 49 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 49 K C 1.255 177.665 176.600 -0.316 0.000 1.045 49 K CA 1.047 57.225 56.287 -0.182 0.000 0.934 49 K CB -0.183 32.164 32.500 -0.254 0.000 0.746 49 K HN 0.530 nan 8.250 nan 0.000 0.470 50 H N -1.898 117.181 119.070 0.015 0.000 2.784 50 H HA 0.161 4.717 4.556 -0.000 0.000 0.273 50 H C 0.282 175.622 175.328 0.020 0.000 1.112 50 H CA -0.395 55.663 56.048 0.016 0.000 1.162 50 H CB 0.264 30.030 29.762 0.007 0.000 1.586 50 H HN 0.084 nan 8.280 nan 0.000 0.548 51 C N 1.593 120.956 119.300 0.105 0.000 2.325 51 C HA 0.538 4.998 4.460 -0.000 0.000 0.370 51 C C 1.029 176.068 174.990 0.082 0.000 1.217 51 C CA -0.449 58.620 59.018 0.085 0.000 2.254 51 C CB 1.536 29.312 27.740 0.060 0.000 2.282 51 C HN 0.506 nan 8.230 nan 0.000 0.564 52 T N -1.668 112.953 114.554 0.111 0.000 2.887 52 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 52 T C -1.132 173.690 174.700 0.204 0.000 1.021 52 T CA -0.397 61.795 62.100 0.154 0.000 1.000 52 T CB 1.485 70.486 68.868 0.222 0.000 1.034 52 T HN 0.624 nan 8.240 nan 0.000 0.467 53 D N 0.903 121.381 120.400 0.130 0.000 2.336 53 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 53 D C -0.726 175.645 176.300 0.119 0.000 1.213 53 D CA 0.118 54.174 54.000 0.093 0.000 0.870 53 D CB 0.092 40.902 40.800 0.017 0.000 1.076 53 D HN 0.530 nan 8.370 nan 0.000 0.483 54 H N 1.865 120.883 119.070 -0.086 0.000 2.472 54 H HA 0.282 4.838 4.556 -0.000 0.000 0.338 54 H C 0.062 175.305 175.328 -0.141 0.000 1.133 54 H CA -0.551 55.430 56.048 -0.111 0.000 1.216 54 H CB 1.197 30.847 29.762 -0.188 0.000 1.497 54 H HN 0.215 nan 8.280 nan 0.000 0.500 55 K N 1.125 121.496 120.400 -0.048 0.000 2.412 55 K HA 0.215 4.535 4.320 -0.000 0.000 0.281 55 K C 0.745 177.291 176.600 -0.091 0.000 1.027 55 K CA 0.914 57.154 56.287 -0.079 0.000 0.989 55 K CB 0.134 32.592 32.500 -0.071 0.000 0.935 55 K HN 0.975 nan 8.250 nan 0.000 0.475 56 G N 3.648 112.368 108.800 -0.134 0.000 2.184 56 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 56 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 56 G C 0.087 174.896 174.900 -0.151 0.000 0.975 56 G CA 0.267 45.284 45.100 -0.138 0.000 0.642 56 G HN 0.601 nan 8.290 nan 0.000 0.536 57 I N 0.666 121.129 120.570 -0.178 0.000 2.354 57 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 57 I C 1.421 177.459 176.117 -0.131 0.000 1.007 57 I CA -1.056 60.154 61.300 -0.151 0.000 1.167 57 I CB 0.842 38.679 38.000 -0.272 0.000 1.320 57 I HN -0.039 nan 8.210 nan 0.000 0.458 58 F N 3.280 123.195 119.950 -0.058 0.000 2.043 58 F HA -0.229 4.297 4.527 -0.000 0.000 0.297 58 F C 1.402 177.178 175.800 -0.041 0.000 1.121 58 F CA 1.536 59.510 58.000 -0.043 0.000 1.199 58 F CB -0.140 38.840 39.000 -0.034 0.000 0.968 58 F HN 0.463 nan 8.300 nan 0.000 0.478 59 Q N 0.625 120.521 119.800 0.160 0.000 2.340 59 Q HA 0.227 4.567 4.340 -0.000 0.000 0.249 59 Q C -2.350 173.659 176.000 0.014 0.000 0.957 59 Q CA -1.917 53.931 55.803 0.075 0.000 0.882 59 Q CB -0.307 28.466 28.738 0.059 0.000 1.235 59 Q HN -0.063 nan 8.270 nan 0.000 0.439 60 P HA -0.038 nan 4.420 nan 0.000 0.263 60 P C -1.051 176.245 177.300 -0.008 0.000 1.195 60 P CA 0.079 63.186 63.100 0.013 0.000 0.762 60 P CB 0.465 32.180 31.700 0.025 0.000 0.799 61 V N 5.561 125.445 119.914 -0.050 0.000 2.461 61 V HA 0.122 4.242 4.120 -0.000 0.000 0.275 61 V C 0.949 177.033 176.094 -0.015 0.000 1.047 61 V CA -0.454 61.783 62.300 -0.106 0.000 0.955 61 V CB 0.328 31.907 31.823 -0.407 0.000 0.988 61 V HN 0.409 nan 8.190 nan 0.000 0.471 62 L N 6.019 127.258 121.223 0.027 0.000 2.479 62 L HA 0.202 4.542 4.340 -0.000 0.000 0.270 62 L C -1.988 174.904 176.870 0.037 0.000 1.236 62 L CA -1.304 53.570 54.840 0.056 0.000 0.823 62 L CB -0.012 42.114 42.059 0.111 0.000 1.098 62 L HN 0.418 nan 8.230 nan 0.000 0.500 63 P HA 0.048 nan 4.420 nan 0.000 0.267 63 P C -2.403 174.894 177.300 -0.005 0.000 1.200 63 P CA -0.724 62.386 63.100 0.016 0.000 0.772 63 P CB -0.071 31.615 31.700 -0.022 0.000 0.855 64 P HA 0.065 nan 4.420 nan 0.000 0.271 64 P C -0.189 177.083 177.300 -0.047 0.000 1.216 64 P CA 0.043 63.129 63.100 -0.022 0.000 0.776 64 P CB 0.703 32.401 31.700 -0.004 0.000 0.881 65 E N 2.272 122.434 120.200 -0.062 0.000 2.398 65 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 65 E C -0.549 176.012 176.600 -0.066 0.000 1.046 65 E CA 0.019 56.374 56.400 -0.076 0.000 0.908 65 E CB 0.376 30.027 29.700 -0.081 0.000 0.963 65 E HN 0.301 nan 8.360 nan 0.000 0.431 66 K N 2.221 122.578 120.400 -0.072 0.000 2.513 66 K HA 0.214 4.534 4.320 -0.000 0.000 0.251 66 K C 0.533 177.108 176.600 -0.041 0.000 0.939 66 K CA -0.210 56.048 56.287 -0.048 0.000 0.793 66 K CB 1.710 34.186 32.500 -0.040 0.000 1.241 66 K HN 0.415 nan 8.250 nan 0.000 0.431 67 K N 0.960 121.346 120.400 -0.023 0.000 2.144 67 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 67 K C 0.731 177.342 176.600 0.019 0.000 1.047 67 K CA 2.031 58.314 56.287 -0.007 0.000 0.927 67 K CB -0.509 31.993 32.500 0.004 0.000 0.716 67 K HN 0.316 nan 8.250 nan 0.000 0.454 68 V N 2.663 122.594 119.914 0.028 0.000 2.304 68 V HA 0.245 4.364 4.120 -0.000 0.000 0.278 68 V C -2.546 173.576 176.094 0.047 0.000 1.018 68 V CA -2.086 60.256 62.300 0.070 0.000 0.814 68 V CB 1.270 33.138 31.823 0.075 0.000 1.021 68 V HN 0.359 nan 8.190 nan 0.000 0.440 69 P HA 0.229 nan 4.420 nan 0.000 0.265 69 P C 0.555 177.830 177.300 -0.042 0.000 1.193 69 P CA 0.544 63.554 63.100 -0.150 0.000 0.765 69 P CB 1.207 32.597 31.700 -0.517 0.000 0.823 70 E N 4.056 124.196 120.200 -0.100 0.000 2.038 70 E HA 0.052 4.401 4.350 -0.000 0.000 0.190 70 E C 0.925 177.513 176.600 -0.019 0.000 0.967 70 E CA 0.504 56.900 56.400 -0.007 0.000 0.816 70 E CB -0.713 nan 29.700 nan 0.000 0.784 70 E HN 0.531 nan 8.360 nan 0.000 0.456 71 L N 0.302 121.415 121.223 -0.182 0.000 2.331 71 L HA 0.485 4.824 4.340 -0.000 0.000 0.278 71 L C -0.707 175.949 176.870 -0.357 0.000 1.106 71 L CA -0.485 54.219 54.840 -0.227 0.000 0.824 71 L CB 0.857 42.699 42.059 -0.361 0.000 1.142 71 L HN 0.462 nan 8.230 nan 0.000 0.443 72 W N 3.686 124.817 121.300 -0.282 0.000 2.864 72 W HA 0.575 5.235 4.660 -0.000 0.000 0.343 72 W C -1.021 175.194 176.519 -0.507 0.000 1.109 72 W CA -0.582 56.511 57.345 -0.420 0.000 1.192 72 W CB 1.650 30.738 29.460 -0.621 0.000 1.426 72 W HN 0.107 nan 8.180 nan 0.000 0.529 73 L N 3.262 124.359 121.223 -0.209 0.000 2.324 73 L HA 0.438 4.777 4.340 -0.000 0.000 0.274 73 L C -1.455 175.290 176.870 -0.208 0.000 1.012 73 L CA -0.855 53.880 54.840 -0.175 0.000 0.859 73 L CB -0.028 41.993 42.059 -0.063 0.000 1.224 73 L HN 0.352 nan 8.230 nan 0.000 0.429 74 Y N 2.894 123.171 120.300 -0.038 0.000 2.595 74 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 74 Y C 0.777 176.740 175.900 0.104 0.000 1.025 74 Y CA -0.565 57.508 58.100 -0.046 0.000 1.295 74 Y CB 0.984 39.130 38.460 -0.524 0.000 1.147 74 Y HN 0.555 nan 8.280 nan 0.000 0.515 75 T N 1.439 116.182 114.554 0.315 0.000 2.821 75 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 75 T C -0.614 174.264 174.700 0.296 0.000 1.034 75 T CA -0.878 61.418 62.100 0.326 0.000 0.953 75 T CB 0.745 69.834 68.868 0.369 0.000 0.968 75 T HN 0.691 nan 8.240 nan 0.000 0.462 76 E N 4.479 124.834 120.200 0.259 0.000 2.301 76 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 76 E C -0.987 175.670 176.600 0.094 0.000 1.030 76 E CA -0.830 55.674 56.400 0.172 0.000 0.852 76 E CB 0.761 30.552 29.700 0.151 0.000 1.060 76 E HN 0.708 nan 8.360 nan 0.000 0.401 77 L N 4.702 125.954 121.223 0.048 0.000 2.356 77 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 77 L C -0.430 176.403 176.870 -0.062 0.000 0.996 77 L CA -0.871 53.953 54.840 -0.026 0.000 0.822 77 L CB 1.517 43.574 42.059 -0.005 0.000 1.256 77 L HN 0.575 nan 8.230 nan 0.000 0.413 78 K N 1.004 121.330 120.400 -0.123 0.000 2.371 78 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 78 K C -0.619 175.889 176.600 -0.155 0.000 0.934 78 K CA -0.621 55.597 56.287 -0.115 0.000 0.798 78 K CB 2.352 34.798 32.500 -0.090 0.000 1.204 78 K HN 0.551 nan 8.250 nan 0.000 0.427 79 T N -0.987 113.498 114.554 -0.114 0.000 2.889 79 T HA 0.359 4.708 4.350 -0.000 0.000 0.278 79 T C 1.083 175.736 174.700 -0.080 0.000 0.995 79 T CA -1.003 61.032 62.100 -0.109 0.000 0.966 79 T CB 1.208 70.022 68.868 -0.089 0.000 1.237 79 T HN 0.535 nan 8.240 nan 0.000 0.591 80 R N 0.430 120.891 120.500 -0.065 0.000 2.081 80 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 80 R C 2.403 178.679 176.300 -0.040 0.000 1.131 80 R CA 1.995 58.067 56.100 -0.045 0.000 0.960 80 R CB -1.724 28.554 30.300 -0.037 0.000 0.856 80 R HN 0.882 nan 8.270 nan 0.000 0.436 81 T N -1.366 113.163 114.554 -0.041 0.000 3.009 81 T HA 0.073 4.423 4.350 -0.000 0.000 0.258 81 T C 1.269 175.948 174.700 -0.034 0.000 1.063 81 T CA 0.501 62.580 62.100 -0.034 0.000 1.139 81 T CB 0.248 69.097 68.868 -0.032 0.000 0.890 81 T HN 0.181 nan 8.240 nan 0.000 0.471 82 S N 0.170 115.845 115.700 -0.041 0.000 2.790 82 S HA 0.668 5.138 4.470 -0.000 0.000 0.292 82 S C -1.771 172.802 174.600 -0.044 0.000 1.197 82 S CA -0.138 58.040 58.200 -0.037 0.000 0.851 82 S CB 1.509 64.692 63.200 -0.028 0.000 1.217 82 S HN 0.712 nan 8.310 nan 0.000 0.526 83 S N 0.464 116.144 115.700 -0.035 0.000 2.565 83 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 83 S C -1.245 173.345 174.600 -0.016 0.000 1.144 83 S CA -0.690 57.490 58.200 -0.033 0.000 0.849 83 S CB 0.582 63.761 63.200 -0.035 0.000 1.103 83 S HN 1.481 nan 8.310 nan 0.000 0.455 84 I N -1.040 119.530 120.570 0.001 0.000 2.969 84 I HA 0.807 4.977 4.170 -0.000 0.000 0.307 84 I C -1.090 175.058 176.117 0.052 0.000 1.149 84 I CA -0.815 60.502 61.300 0.030 0.000 1.008 84 I CB 2.262 40.301 38.000 0.065 0.000 1.232 84 I HN 0.565 nan 8.210 nan 0.000 0.435 85 T N 5.089 119.664 114.554 0.035 0.000 2.771 85 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 85 T C -0.176 174.676 174.700 0.254 0.000 0.982 85 T CA -0.434 61.739 62.100 0.122 0.000 0.978 85 T CB 1.205 70.124 68.868 0.084 0.000 0.930 85 T HN 0.354 nan 8.240 nan 0.000 0.447 86 L N 2.746 124.163 121.223 0.325 0.000 2.305 86 L HA 0.595 4.934 4.340 -0.000 0.000 0.281 86 L C 0.477 177.628 176.870 0.470 0.000 1.085 86 L CA -0.837 54.234 54.840 0.386 0.000 0.813 86 L CB 0.920 43.164 42.059 0.310 0.000 1.157 86 L HN 0.679 nan 8.230 nan 0.000 0.436 87 A N 6.598 129.736 122.820 0.531 0.000 2.322 87 A HA 0.694 5.014 4.320 -0.000 0.000 0.327 87 A C -0.486 177.356 177.584 0.430 0.000 1.394 87 A CA -0.353 51.962 52.037 0.463 0.000 0.921 87 A CB -0.002 19.251 19.000 0.422 0.000 1.153 87 A HN 0.647 nan 8.150 nan 0.000 0.523 88 I N 2.898 123.665 120.570 0.327 0.000 2.509 88 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 88 I C 0.364 176.534 176.117 0.089 0.000 1.020 88 I CA -0.859 60.577 61.300 0.227 0.000 1.088 88 I CB 2.087 40.156 38.000 0.114 0.000 1.267 88 I HN 0.770 nan 8.210 nan 0.000 0.430 89 R N 5.735 126.143 120.500 -0.154 0.000 2.308 89 R HA 0.444 4.784 4.340 -0.000 0.000 0.305 89 R C 0.252 176.355 176.300 -0.330 0.000 1.053 89 R CA -0.647 55.072 56.100 -0.634 0.000 0.957 89 R CB 1.283 31.088 30.300 -0.825 0.000 1.022 89 R HN 0.704 nan 8.270 nan 0.000 0.461 90 M N 1.905 121.292 119.600 -0.355 0.000 2.086 90 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 90 M C 1.224 177.445 176.300 -0.131 0.000 1.067 90 M CA 2.091 57.270 55.300 -0.201 0.000 1.116 90 M CB -0.440 32.030 32.600 -0.216 0.000 1.348 90 M HN 0.811 nan 8.290 nan 0.000 0.407 91 D N 0.899 121.190 120.400 -0.181 0.000 2.203 91 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 91 D C 0.411 176.724 176.300 0.022 0.000 0.997 91 D CA 2.005 55.950 54.000 -0.093 0.000 0.863 91 D CB -0.883 39.832 40.800 -0.141 0.000 0.928 91 D HN 0.591 nan 8.370 nan 0.000 0.458 92 N N -0.898 117.823 118.700 0.035 0.000 2.381 92 N HA 0.159 4.899 4.740 -0.000 0.000 0.257 92 N C -0.068 175.474 175.510 0.053 0.000 1.409 92 N CA -0.399 52.782 53.050 0.220 0.000 0.836 92 N CB -0.390 38.239 38.487 0.236 0.000 1.384 92 N HN 0.064 nan 8.380 nan 0.000 0.490 93 L N -0.044 121.157 121.223 -0.036 0.000 3.941 93 L HA -0.305 4.035 4.340 -0.000 0.000 0.455 93 L C -0.854 175.983 176.870 -0.056 0.000 1.179 93 L CA 0.721 55.492 54.840 -0.115 0.000 0.782 93 L CB -1.581 40.321 42.059 -0.261 0.000 1.679 93 L HN 0.465 nan 8.230 nan 0.000 0.871 94 Y N 0.596 120.830 120.300 -0.110 0.000 2.342 94 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 94 Y C 0.066 175.997 175.900 0.052 0.000 1.067 94 Y CA -1.149 56.922 58.100 -0.049 0.000 1.128 94 Y CB 1.582 40.020 38.460 -0.037 0.000 1.200 94 Y HN 0.132 nan 8.280 nan 0.000 0.464 95 L N 6.953 128.026 121.223 -0.250 0.000 2.325 95 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 95 L C -0.392 176.587 176.870 0.183 0.000 1.089 95 L CA 0.331 55.193 54.840 0.037 0.000 0.836 95 L CB 0.676 42.797 42.059 0.103 0.000 1.184 95 L HN 0.738 nan 8.230 nan 0.000 0.444 96 V N 4.655 124.846 119.914 0.461 0.000 3.174 96 V HA 0.529 4.649 4.120 -0.000 0.000 0.254 96 V C 1.097 177.520 176.094 0.548 0.000 1.120 96 V CA 0.834 63.506 62.300 0.620 0.000 1.114 96 V CB -0.495 31.758 31.823 0.716 0.000 0.756 96 V HN 1.011 nan 8.190 nan 0.000 0.467 97 G N -0.087 108.992 108.800 0.464 0.000 2.315 97 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 97 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 97 G C -1.599 173.632 174.900 0.552 0.000 1.300 97 G CA -0.204 45.118 45.100 0.370 0.000 0.843 97 G HN 0.225 nan 8.290 nan 0.000 0.527 98 F N -1.568 118.594 119.950 0.352 0.000 2.692 98 F HA 0.932 5.459 4.527 -0.000 0.000 0.320 98 F C -0.546 175.187 175.800 -0.112 0.000 1.123 98 F CA -1.498 56.639 58.000 0.227 0.000 0.961 98 F CB 2.017 41.087 39.000 0.118 0.000 1.383 98 F HN 0.626 nan 8.300 nan 0.000 0.483 99 R N 1.255 121.531 120.500 -0.374 0.000 2.480 99 R HA 0.509 4.849 4.340 -0.000 0.000 0.306 99 R C -0.923 175.209 176.300 -0.279 0.000 0.958 99 R CA -0.455 55.081 56.100 -0.939 0.000 0.861 99 R CB 1.854 31.149 30.300 -1.674 0.000 1.171 99 R HN 1.039 nan 8.270 nan 0.000 0.445 100 T N 1.532 115.948 114.554 -0.230 0.000 2.849 100 T HA 0.265 4.615 4.350 -0.000 0.000 0.284 100 T C -1.858 172.771 174.700 -0.119 0.000 1.004 100 T CA -1.563 60.522 62.100 -0.025 0.000 1.021 100 T CB 1.298 70.193 68.868 0.045 0.000 1.013 100 T HN 0.350 nan 8.240 nan 0.000 0.527 101 P HA -0.023 nan 4.420 nan 0.000 0.216 101 P C 1.609 178.856 177.300 -0.089 0.000 1.157 101 P CA 1.314 64.374 63.100 -0.067 0.000 0.880 101 P CB -0.420 31.259 31.700 -0.035 0.000 0.791 102 G N -1.603 107.150 108.800 -0.080 0.000 2.916 102 G HA2 0.165 4.125 3.960 -0.000 0.000 0.205 102 G HA3 0.165 4.125 3.960 -0.000 0.000 0.205 102 G C 1.048 175.870 174.900 -0.130 0.000 1.163 102 G CA 0.426 45.475 45.100 -0.086 0.000 0.821 102 G HN 0.467 nan 8.290 nan 0.000 0.515 103 G N -1.519 107.168 108.800 -0.188 0.000 2.143 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 103 G C 0.196 174.906 174.900 -0.317 0.000 0.991 103 G CA 0.174 45.129 45.100 -0.243 0.000 0.689 103 G HN 0.740 nan 8.290 nan 0.000 0.522 104 V N -0.486 119.205 119.914 -0.372 0.000 2.509 104 V HA 0.660 4.779 4.120 -0.000 0.000 0.284 104 V C 0.189 175.886 176.094 -0.662 0.000 1.047 104 V CA -0.568 61.459 62.300 -0.456 0.000 0.952 104 V CB 1.221 32.770 31.823 -0.457 0.000 0.988 104 V HN 0.283 nan 8.190 nan 0.000 0.469 105 W N 3.003 123.938 121.300 -0.609 0.000 2.376 105 W HA 0.531 5.191 4.660 -0.000 0.000 0.312 105 W C -0.771 175.271 176.519 -0.795 0.000 1.060 105 W CA -0.376 56.613 57.345 -0.593 0.000 1.221 105 W CB 1.313 30.525 29.460 -0.414 0.000 1.281 105 W HN 0.558 nan 8.180 nan 0.000 0.456 106 W N 3.507 124.564 121.300 -0.405 0.000 2.376 106 W HA 0.366 5.026 4.660 0.000 0.000 0.312 106 W C -0.053 176.266 176.519 -0.333 0.000 1.060 106 W CA -0.823 56.219 57.345 -0.506 0.000 1.221 106 W CB 1.162 30.047 29.460 -0.958 0.000 1.281 106 W HN 0.185 nan 8.180 nan 0.000 0.456 107 E N 3.283 123.522 120.200 0.065 0.000 2.171 107 E HA 0.339 4.689 4.350 -0.000 0.000 0.271 107 E C -0.946 175.855 176.600 0.335 0.000 0.916 107 E CA -0.907 55.559 56.400 0.111 0.000 0.774 107 E CB 0.957 30.603 29.700 -0.090 0.000 1.128 107 E HN 0.288 nan 8.360 nan 0.000 0.403 108 F N 3.287 123.470 119.950 0.389 0.000 2.602 108 F HA 0.314 4.841 4.527 0.000 0.000 0.385 108 F C 1.227 177.307 175.800 0.468 0.000 1.063 108 F CA 1.776 59.993 58.000 0.361 0.000 1.233 108 F CB 0.718 39.928 39.000 0.351 0.000 1.067 108 F HN 0.638 nan 8.300 nan 0.000 0.564 109 G N 3.417 112.494 108.800 0.461 0.000 2.353 109 G HA2 0.180 4.140 3.960 -0.000 0.000 0.308 109 G HA3 0.180 4.140 3.960 -0.000 0.000 0.308 109 G C -1.863 172.879 174.900 -0.263 0.000 1.418 109 G CA -1.274 43.795 45.100 -0.052 0.000 0.966 109 G HN 0.429 nan 8.290 nan 0.000 0.638 110 K N -0.034 119.989 120.400 -0.628 0.000 2.238 110 K HA 0.429 4.749 4.320 -0.000 0.000 0.239 110 K C -0.838 175.294 176.600 -0.780 0.000 0.987 110 K CA -1.018 54.999 56.287 -0.450 0.000 0.857 110 K CB 1.681 34.038 32.500 -0.238 0.000 1.154 110 K HN 0.499 nan 8.250 nan 0.000 0.439 111 D N 0.402 120.595 120.400 -0.344 0.000 2.450 111 D HA 0.062 4.702 4.640 -0.000 0.000 0.247 111 D C 0.966 177.140 176.300 -0.209 0.000 1.162 111 D CA 1.520 55.404 54.000 -0.194 0.000 0.879 111 D CB 1.048 41.868 40.800 0.032 0.000 1.163 111 D HN 0.864 nan 8.370 nan 0.000 0.472 112 G N 3.372 112.085 108.800 -0.145 0.000 2.307 112 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.210 112 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.210 112 G C 0.325 175.147 174.900 -0.131 0.000 1.005 112 G CA -0.349 44.700 45.100 -0.086 0.000 0.634 112 G HN 0.501 nan 8.290 nan 0.000 0.496 113 D N 1.226 121.402 120.400 -0.374 0.000 2.372 113 D HA 0.466 5.106 4.640 -0.000 0.000 0.243 113 D C 0.607 176.890 176.300 -0.028 0.000 1.297 113 D CA 0.931 54.721 54.000 -0.350 0.000 0.958 113 D CB 0.308 40.631 40.800 -0.795 0.000 1.114 113 D HN 0.210 nan 8.370 nan 0.000 0.496 114 T N -0.367 114.254 114.554 0.111 0.000 2.895 114 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 114 T C -0.211 174.747 174.700 0.430 0.000 1.014 114 T CA -0.495 61.767 62.100 0.270 0.000 1.037 114 T CB 0.750 69.716 68.868 0.164 0.000 1.006 114 T HN 0.189 nan 8.240 nan 0.000 0.468 115 H N 0.640 119.923 119.070 0.355 0.000 2.511 115 H HA 0.407 4.963 4.556 0.000 0.000 0.346 115 H C 0.781 176.152 175.328 0.072 0.000 1.128 115 H CA -0.472 55.633 56.048 0.093 0.000 1.342 115 H CB 0.898 30.534 29.762 -0.211 0.000 1.470 115 H HN 0.428 nan 8.280 nan 0.000 0.546 116 L N 1.292 122.621 121.223 0.176 0.000 2.609 116 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 116 L C 0.388 177.186 176.870 -0.119 0.000 1.064 116 L CA 0.153 55.084 54.840 0.152 0.000 0.873 116 L CB 0.163 42.462 42.059 0.399 0.000 1.139 116 L HN 0.347 nan 8.230 nan 0.000 0.490 117 L N -0.700 120.372 121.223 -0.252 0.000 2.777 117 L HA 0.380 4.720 4.340 -0.000 0.000 0.195 117 L C 1.276 177.827 176.870 -0.533 0.000 1.190 117 L CA 0.424 54.925 54.840 -0.565 0.000 0.933 117 L CB -0.177 41.489 42.059 -0.655 0.000 1.758 117 L HN 0.048 nan 8.230 nan 0.000 0.515 118 G N -2.008 106.372 108.800 -0.700 0.000 3.430 118 G HA2 0.395 4.354 3.960 -0.000 0.000 0.222 118 G HA3 0.395 4.354 3.960 -0.000 0.000 0.222 118 G C -0.214 174.348 174.900 -0.564 0.000 1.102 118 G CA 0.750 45.377 45.100 -0.787 0.000 0.927 118 G HN 0.851 nan 8.290 nan 0.000 0.597 119 D N -1.431 118.697 120.400 -0.454 0.000 2.969 119 D HA 0.491 5.131 4.640 -0.000 0.000 0.127 119 D C 0.020 176.200 176.300 -0.200 0.000 0.974 119 D CA 0.437 54.300 54.000 -0.228 0.000 1.703 119 D CB -1.795 38.958 40.800 -0.078 0.000 1.540 119 D HN 1.519 nan 8.370 nan 0.000 0.821 120 N N 1.145 119.691 118.700 -0.257 0.000 2.558 120 N HA 0.134 4.874 4.740 -0.000 0.000 0.302 120 N C -2.234 173.085 175.510 -0.318 0.000 1.322 120 N CA 1.268 54.150 53.050 -0.280 0.000 0.687 120 N CB -0.831 37.537 38.487 -0.199 0.000 0.992 120 N HN 0.902 nan 8.380 nan 0.000 0.524 121 P HA 0.637 nan 4.420 nan 0.000 0.299 121 P C -1.236 175.761 177.300 -0.506 0.000 1.329 121 P CA -0.734 62.086 63.100 -0.467 0.000 1.073 121 P CB 1.486 32.911 31.700 -0.457 0.000 1.510 122 R N 0.773 121.002 120.500 -0.452 0.000 2.352 122 R HA 0.233 4.572 4.340 -0.000 0.000 0.304 122 R C -0.605 175.813 176.300 0.196 0.000 1.104 122 R CA -0.487 55.471 56.100 -0.236 0.000 0.991 122 R CB 0.507 30.489 30.300 -0.530 0.000 1.140 122 R HN 0.536 nan 8.270 nan 0.000 0.540 123 W N 3.304 124.763 121.300 0.265 0.000 2.601 123 W HA -0.205 4.455 4.660 0.000 0.000 0.333 123 W C 1.397 178.013 176.519 0.163 0.000 1.080 123 W CA -0.008 57.457 57.345 0.199 0.000 1.212 123 W CB 0.327 29.850 29.460 0.105 0.000 1.127 123 W HN 0.579 nan 8.180 nan 0.000 0.558 124 L N 3.694 125.110 121.223 0.322 0.000 2.465 124 L HA -0.028 4.311 4.340 -0.000 0.000 0.224 124 L C 2.132 178.699 176.870 -0.504 0.000 1.145 124 L CA 1.370 56.110 54.840 -0.167 0.000 0.834 124 L CB -0.497 41.306 42.059 -0.427 0.000 0.944 124 L HN 0.975 nan 8.230 nan 0.000 0.451 125 G N -0.358 108.321 108.800 -0.202 0.000 2.234 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 125 G C 0.151 175.023 174.900 -0.047 0.000 0.997 125 G CA 0.162 45.176 45.100 -0.144 0.000 0.623 125 G HN 0.301 nan 8.290 nan 0.000 0.514 126 F N -0.687 119.391 119.950 0.213 0.000 2.619 126 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 126 F C 0.476 176.477 175.800 0.334 0.000 1.097 126 F CA -1.550 56.574 58.000 0.206 0.000 0.953 126 F CB 0.461 39.572 39.000 0.185 0.000 1.287 126 F HN 0.463 nan 8.300 nan 0.000 0.446 127 G N -0.268 108.782 108.800 0.417 0.000 2.684 127 G HA2 0.418 4.378 3.960 -0.000 0.000 0.255 127 G HA3 0.418 4.378 3.960 -0.000 0.000 0.255 127 G C 0.301 175.194 174.900 -0.012 0.000 1.219 127 G CA -0.407 44.851 45.100 0.263 0.000 0.901 127 G HN 1.314 nan 8.290 nan 0.000 0.548 128 G N -0.436 107.980 108.800 -0.639 0.000 4.294 128 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 128 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 128 G C 0.483 174.972 174.900 -0.686 0.000 1.321 128 G CA -0.468 43.672 45.100 -1.599 0.000 1.190 128 G HN 0.461 nan 8.290 nan 0.000 0.600 129 R N -1.031 119.280 120.500 -0.316 0.000 2.782 129 R HA 0.439 4.779 4.340 -0.000 0.000 0.258 129 R C 0.359 176.522 176.300 -0.227 0.000 1.055 129 R CA -0.861 55.099 56.100 -0.234 0.000 1.065 129 R CB 0.937 31.203 30.300 -0.056 0.000 1.172 129 R HN 0.147 nan 8.270 nan 0.000 0.510 130 Y N 0.785 121.077 120.300 -0.014 0.000 2.224 130 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 130 Y C 2.958 178.846 175.900 -0.019 0.000 1.146 130 Y CA 1.984 60.072 58.100 -0.020 0.000 1.182 130 Y CB -0.833 37.625 38.460 -0.004 0.000 0.983 130 Y HN 0.762 nan 8.280 nan 0.000 0.524 131 Q N 0.498 120.375 119.800 0.129 0.000 2.135 131 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 131 Q C 1.805 177.829 176.000 0.040 0.000 0.981 131 Q CA 1.951 57.798 55.803 0.074 0.000 0.856 131 Q CB -0.834 27.938 28.738 0.056 0.000 0.902 131 Q HN 0.510 nan 8.270 nan 0.000 0.425 132 D N -0.053 120.360 120.400 0.021 0.000 2.117 132 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 132 D C 1.968 178.244 176.300 -0.041 0.000 0.982 132 D CA 1.248 55.254 54.000 0.010 0.000 0.828 132 D CB 0.192 41.007 40.800 0.026 0.000 0.967 132 D HN 0.535 nan 8.370 nan 0.000 0.464 133 L N 0.114 121.312 121.223 -0.041 0.000 2.202 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 133 L C 1.226 178.072 176.870 -0.041 0.000 1.083 133 L CA 0.622 55.414 54.840 -0.079 0.000 0.790 133 L CB 0.091 42.143 42.059 -0.011 0.000 0.942 133 L HN 0.012 nan 8.230 nan 0.000 0.452 134 I N -3.023 117.559 120.570 0.021 0.000 2.798 134 I HA 0.424 4.594 4.170 -0.000 0.000 0.323 134 I C 0.403 176.536 176.117 0.026 0.000 1.468 134 I CA -0.695 60.614 61.300 0.014 0.000 0.800 134 I CB 0.042 38.053 38.000 0.019 0.000 2.090 134 I HN -0.093 nan 8.210 nan 0.000 0.584 135 G N 1.736 110.551 108.800 0.024 0.000 2.670 135 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.233 135 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.233 135 G C 0.752 175.661 174.900 0.015 0.000 1.251 135 G CA 0.839 45.956 45.100 0.029 0.000 0.849 135 G HN 1.025 nan 8.290 nan 0.000 0.588 136 N N -1.252 117.457 118.700 0.016 0.000 2.857 136 N HA -0.219 4.520 4.740 -0.000 0.000 0.242 136 N C 0.346 175.853 175.510 -0.005 0.000 0.983 136 N CA 1.953 55.007 53.050 0.006 0.000 0.934 136 N CB -0.613 37.876 38.487 0.003 0.000 1.115 136 N HN 0.625 nan 8.380 nan 0.000 0.593 137 K N -0.026 120.369 120.400 -0.010 0.000 2.221 137 K HA 0.602 4.922 4.320 -0.000 0.000 0.243 137 K C -0.106 176.461 176.600 -0.055 0.000 0.968 137 K CA -0.043 56.228 56.287 -0.028 0.000 0.846 137 K CB 1.658 34.142 32.500 -0.027 0.000 1.141 137 K HN 0.218 nan 8.250 nan 0.000 0.434 138 G N 1.682 110.439 108.800 -0.071 0.000 2.379 138 G HA2 0.257 4.217 3.960 -0.000 0.000 0.327 138 G HA3 0.257 4.217 3.960 -0.000 0.000 0.327 138 G C 0.499 175.310 174.900 -0.149 0.000 1.145 138 G CA -0.582 44.450 45.100 -0.112 0.000 0.905 138 G HN 0.485 nan 8.290 nan 0.000 0.466 139 L N 1.349 122.429 121.223 -0.239 0.000 2.283 139 L HA -0.189 4.150 4.340 -0.000 0.000 0.217 139 L C 2.966 179.745 176.870 -0.152 0.000 1.104 139 L CA 1.805 56.490 54.840 -0.257 0.000 0.772 139 L CB -0.404 41.444 42.059 -0.352 0.000 0.899 139 L HN 0.816 nan 8.230 nan 0.000 0.439 140 E N -0.656 119.473 120.200 -0.119 0.000 2.265 140 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 140 E C 1.728 178.290 176.600 -0.064 0.000 0.996 140 E CA 1.743 58.094 56.400 -0.082 0.000 0.832 140 E CB -0.701 28.959 29.700 -0.067 0.000 0.756 140 E HN 0.643 nan 8.360 nan 0.000 0.491 141 T N -0.927 113.586 114.554 -0.067 0.000 3.009 141 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 141 T C 1.193 175.868 174.700 -0.042 0.000 1.063 141 T CA 0.159 62.230 62.100 -0.049 0.000 1.139 141 T CB -0.403 68.438 68.868 -0.044 0.000 0.890 141 T HN -0.027 nan 8.240 nan 0.000 0.471 142 V N 4.109 123.992 119.914 -0.052 0.000 2.493 142 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 142 V C 0.692 176.772 176.094 -0.023 0.000 1.016 142 V CA -0.139 62.142 62.300 -0.032 0.000 1.097 142 V CB -0.188 31.617 31.823 -0.030 0.000 0.947 142 V HN 0.619 nan 8.190 nan 0.000 0.479 143 T N 5.902 120.448 114.554 -0.013 0.000 2.889 143 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 143 T C -0.306 174.393 174.700 -0.001 0.000 0.995 143 T CA -0.637 61.458 62.100 -0.010 0.000 1.092 143 T CB 1.270 70.132 68.868 -0.010 0.000 0.954 143 T HN 0.500 nan 8.240 nan 0.000 0.506 144 M N 1.076 120.678 119.600 0.003 0.000 2.631 144 M HA 0.781 5.261 4.480 -0.000 0.000 0.288 144 M C 0.105 176.405 176.300 -0.000 0.000 1.260 144 M CA -0.643 54.670 55.300 0.021 0.000 0.842 144 M CB 2.941 35.571 32.600 0.050 0.000 1.743 144 M HN 1.067 nan 8.290 nan 0.000 0.461 145 G N 0.081 108.871 108.800 -0.016 0.000 2.339 145 G HA2 0.138 4.098 3.960 -0.000 0.000 0.302 145 G HA3 0.138 4.098 3.960 -0.000 0.000 0.302 145 G C -0.554 174.008 174.900 -0.564 0.000 1.425 145 G CA -0.712 44.248 45.100 -0.233 0.000 0.899 145 G HN 0.836 nan 8.290 nan 0.000 0.619 146 R N -0.079 119.604 120.500 -1.361 0.000 2.113 146 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 146 R C 2.828 178.880 176.300 -0.413 0.000 1.142 146 R CA 3.105 58.555 56.100 -1.084 0.000 0.953 146 R CB -0.540 29.194 30.300 -0.945 0.000 0.860 146 R HN 0.889 nan 8.270 nan 0.000 0.438 147 A N 1.282 123.912 122.820 -0.317 0.000 1.841 147 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 147 A C 1.991 179.493 177.584 -0.136 0.000 1.199 147 A CA 1.691 53.618 52.037 -0.184 0.000 0.621 147 A CB -0.736 18.174 19.000 -0.150 0.000 0.835 147 A HN 0.446 nan 8.150 nan 0.000 0.445 148 E N -0.817 119.311 120.200 -0.120 0.000 2.114 148 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 148 E C 1.963 178.537 176.600 -0.043 0.000 1.008 148 E CA 1.676 58.035 56.400 -0.068 0.000 0.810 148 E CB -0.378 29.293 29.700 -0.048 0.000 0.739 148 E HN 0.749 nan 8.360 nan 0.000 0.456 149 M N 0.226 119.805 119.600 -0.036 0.000 2.319 149 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 149 M C 1.768 178.051 176.300 -0.027 0.000 1.068 149 M CA 1.153 56.468 55.300 0.025 0.000 1.118 149 M CB 0.116 32.808 32.600 0.152 0.000 1.395 149 M HN -0.051 nan 8.290 nan 0.000 0.435 150 T N 0.337 114.845 114.554 -0.076 0.000 2.809 150 T HA -0.016 4.334 4.350 -0.000 0.000 0.260 150 T C 1.768 176.426 174.700 -0.070 0.000 1.039 150 T CA 0.892 62.940 62.100 -0.088 0.000 1.141 150 T CB -0.187 68.617 68.868 -0.107 0.000 0.869 150 T HN 0.436 nan 8.240 nan 0.000 0.437 151 R N 1.112 121.572 120.500 -0.067 0.000 2.094 151 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 151 R C 2.815 179.083 176.300 -0.053 0.000 1.137 151 R CA 1.557 57.623 56.100 -0.057 0.000 0.943 151 R CB -0.679 29.589 30.300 -0.053 0.000 0.850 151 R HN 0.380 nan 8.270 nan 0.000 0.433 152 A N 0.668 123.458 122.820 -0.050 0.000 1.873 152 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 152 A C 2.429 179.964 177.584 -0.083 0.000 1.193 152 A CA 1.883 53.886 52.037 -0.057 0.000 0.629 152 A CB -0.798 18.182 19.000 -0.033 0.000 0.826 152 A HN 0.148 nan 8.150 nan 0.000 0.447 153 V N 0.894 120.766 119.914 -0.070 0.000 2.233 153 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 153 V C 2.240 178.293 176.094 -0.068 0.000 1.050 153 V CA 2.365 64.618 62.300 -0.078 0.000 1.010 153 V CB -1.274 30.511 31.823 -0.062 0.000 0.637 153 V HN 0.662 nan 8.190 nan 0.000 0.444 154 N N -0.174 118.492 118.700 -0.057 0.000 2.036 154 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 154 N C 1.745 177.234 175.510 -0.035 0.000 1.037 154 N CA 1.613 54.637 53.050 -0.042 0.000 0.855 154 N CB -0.289 38.173 38.487 -0.042 0.000 1.033 154 N HN 0.508 nan 8.380 nan 0.000 0.423 155 D N 1.093 121.466 120.400 -0.045 0.000 2.149 155 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 155 D C 1.806 178.080 176.300 -0.044 0.000 0.990 155 D CA 0.828 54.804 54.000 -0.041 0.000 0.839 155 D CB 0.082 40.852 40.800 -0.049 0.000 0.948 155 D HN 0.255 nan 8.370 nan 0.000 0.460 156 L N 0.061 121.230 121.223 -0.089 0.000 2.554 156 L HA 0.039 4.379 4.340 -0.000 0.000 0.226 156 L C 2.227 179.123 176.870 0.043 0.000 1.137 156 L CA 0.174 54.933 54.840 -0.134 0.000 0.863 156 L CB -0.007 41.782 42.059 -0.451 0.000 0.985 156 L HN -0.049 nan 8.230 nan 0.000 0.451 157 A N -0.527 122.317 122.820 0.041 0.000 2.095 157 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 157 A C 1.519 179.161 177.584 0.096 0.000 1.162 157 A CA 0.279 52.372 52.037 0.093 0.000 0.753 157 A CB 0.018 19.038 19.000 0.033 0.000 0.840 157 A HN 0.126 nan 8.150 nan 0.000 0.468 158 K N 0.700 121.137 120.400 0.062 0.000 3.006 158 K HA 0.148 4.468 4.320 -0.000 0.000 0.262 158 K C -0.349 176.300 176.600 0.083 0.000 1.289 158 K CA 0.050 56.371 56.287 0.057 0.000 1.245 158 K CB -0.311 32.204 32.500 0.025 0.000 1.614 158 K HN 0.335 nan 8.250 nan 0.000 0.322 159 K N 0.238 120.730 120.400 0.154 0.000 2.471 159 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 159 K C -0.000 176.794 176.600 0.323 0.000 0.938 159 K CA -0.288 56.116 56.287 0.196 0.000 0.796 159 K CB 1.424 34.063 32.500 0.233 0.000 1.161 159 K HN 0.020 nan 8.250 nan 0.000 0.425 160 K N 2.129 122.696 120.400 0.280 0.000 2.572 160 K HA 0.551 4.870 4.320 -0.000 0.000 0.234 160 K C 0.535 177.438 176.600 0.504 0.000 1.374 160 K CA 1.309 57.800 56.287 0.340 0.000 0.771 160 K CB -1.200 31.401 32.500 0.169 0.000 1.738 160 K HN 1.078 nan 8.250 nan 0.000 0.388 193 D N 1.111 121.501 120.400 -0.017 0.000 2.424 193 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 193 D C 1.533 177.818 176.300 -0.026 0.000 1.150 193 D CA 1.151 55.134 54.000 -0.027 0.000 0.831 193 D CB 0.763 41.551 40.800 -0.020 0.000 0.981 193 D HN 0.618 nan 8.370 nan 0.000 0.500 194 T N -2.599 111.949 114.554 -0.010 0.000 3.069 194 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 194 T C 1.525 176.236 174.700 0.019 0.000 1.053 194 T CA 0.161 62.265 62.100 0.006 0.000 0.964 194 T CB 0.476 69.370 68.868 0.043 0.000 1.005 194 T HN -0.077 nan 8.240 nan 0.000 0.532 195 K N 1.573 121.925 120.400 -0.080 0.000 1.991 195 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 195 K C 2.711 179.281 176.600 -0.051 0.000 1.045 195 K CA 1.530 57.715 56.287 -0.169 0.000 0.937 195 K CB -0.309 31.970 32.500 -0.368 0.000 0.720 195 K HN 0.490 nan 8.250 nan 0.000 0.438 196 S N 1.253 116.922 115.700 -0.052 0.000 2.440 196 S HA -0.112 4.357 4.470 -0.000 0.000 0.238 196 S C 1.778 176.375 174.600 -0.005 0.000 1.010 196 S CA 1.064 59.251 58.200 -0.021 0.000 0.972 196 S CB -0.068 63.115 63.200 -0.027 0.000 0.774 196 S HN 0.103 nan 8.310 nan 0.000 0.501 197 K N 1.176 121.568 120.400 -0.013 0.000 2.098 197 K HA 0.291 4.611 4.320 -0.000 0.000 0.203 197 K C 2.129 178.726 176.600 -0.005 0.000 1.051 197 K CA 0.729 57.002 56.287 -0.023 0.000 0.957 197 K CB -0.711 31.755 32.500 -0.058 0.000 0.738 197 K HN 0.417 nan 8.250 nan 0.000 0.447 198 L N 0.547 121.786 121.223 0.026 0.000 2.056 198 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 198 L C 2.389 179.345 176.870 0.145 0.000 1.078 198 L CA 0.623 55.523 54.840 0.099 0.000 0.749 198 L CB -0.490 41.726 42.059 0.262 0.000 0.901 198 L HN -0.095 nan 8.230 nan 0.000 0.433 199 V N -0.018 119.975 119.914 0.131 0.000 2.688 199 V HA -0.283 3.837 4.120 -0.000 0.000 0.256 199 V C 2.367 178.545 176.094 0.141 0.000 1.084 199 V CA 1.744 64.137 62.300 0.154 0.000 1.103 199 V CB -0.320 31.585 31.823 0.137 0.000 0.688 199 V HN 0.433 nan 8.190 nan 0.000 0.480 200 K N -0.634 119.824 120.400 0.098 0.000 2.044 200 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 200 K C 2.018 178.696 176.600 0.131 0.000 1.049 200 K CA 1.203 57.545 56.287 0.092 0.000 0.945 200 K CB -0.213 32.324 32.500 0.062 0.000 0.724 200 K HN 0.351 nan 8.250 nan 0.000 0.440 201 L N 0.972 122.272 121.223 0.127 0.000 2.131 201 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 201 L C 2.333 179.308 176.870 0.175 0.000 1.092 201 L CA 0.741 55.677 54.840 0.161 0.000 0.759 201 L CB -0.427 41.703 42.059 0.118 0.000 0.903 201 L HN 0.016 nan 8.230 nan 0.000 0.435 202 V N -0.590 119.419 119.914 0.158 0.000 2.261 202 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 202 V C 2.366 178.558 176.094 0.163 0.000 1.047 202 V CA 1.763 64.143 62.300 0.134 0.000 1.015 202 V CB -0.135 31.748 31.823 0.101 0.000 0.642 202 V HN 0.187 nan 8.190 nan 0.000 0.446 203 V N -0.842 119.188 119.914 0.193 0.000 2.283 203 V HA -0.283 3.837 4.120 -0.000 0.000 0.243 203 V C 2.351 178.545 176.094 0.167 0.000 1.039 203 V CA 2.222 64.621 62.300 0.164 0.000 1.016 203 V CB -0.558 31.320 31.823 0.092 0.000 0.650 203 V HN 0.418 nan 8.190 nan 0.000 0.449 204 M N -0.370 119.347 119.600 0.194 0.000 2.073 204 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 204 M C 2.140 178.666 176.300 0.377 0.000 1.070 204 M CA 1.990 57.461 55.300 0.285 0.000 1.103 204 M CB -0.516 32.287 32.600 0.338 0.000 1.321 204 M HN 0.282 nan 8.290 nan 0.000 0.405 205 V N -1.011 119.090 119.914 0.311 0.000 2.283 205 V HA -0.191 3.929 4.120 -0.000 0.000 0.239 205 V C 2.358 178.518 176.094 0.110 0.000 1.035 205 V CA 1.368 63.825 62.300 0.262 0.000 1.018 205 V CB -0.706 31.304 31.823 0.311 0.000 0.658 205 V HN 0.551 nan 8.190 nan 0.000 0.459 206 C N 0.421 119.777 119.300 0.092 0.000 2.436 206 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 206 C C 2.798 177.785 174.990 -0.004 0.000 1.241 206 C CA 0.784 59.807 59.018 0.008 0.000 1.721 206 C CB -0.983 26.745 27.740 -0.019 0.000 2.043 206 C HN 0.579 nan 8.230 nan 0.000 0.472 207 E N 0.691 120.942 120.200 0.086 0.000 2.204 207 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 207 E C 2.305 179.036 176.600 0.217 0.000 0.989 207 E CA 1.287 57.798 56.400 0.185 0.000 0.824 207 E CB -0.752 29.043 29.700 0.158 0.000 0.756 207 E HN 0.742 nan 8.360 nan 0.000 0.477 208 G N 1.263 110.160 108.800 0.161 0.000 2.408 208 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.217 208 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.217 208 G C 1.716 176.637 174.900 0.034 0.000 1.150 208 G CA 0.274 45.478 45.100 0.173 0.000 0.776 208 G HN 0.168 nan 8.290 nan 0.000 0.542 209 L N -0.388 120.802 121.223 -0.055 0.000 2.072 209 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 209 L C 3.210 180.012 176.870 -0.115 0.000 1.079 209 L CA 0.858 55.617 54.840 -0.135 0.000 0.752 209 L CB -0.234 41.725 42.059 -0.168 0.000 0.906 209 L HN 0.165 nan 8.230 nan 0.000 0.436 210 R N -0.738 119.673 120.500 -0.149 0.000 2.062 210 R HA -0.006 4.333 4.340 -0.000 0.000 0.229 210 R C -0.011 176.110 176.300 -0.297 0.000 1.128 210 R CA 0.796 56.704 56.100 -0.319 0.000 0.960 210 R CB -0.166 29.678 30.300 -0.760 0.000 0.855 210 R HN 0.059 nan 8.270 nan 0.000 0.432 211 F N 1.137 121.083 119.950 -0.008 0.000 2.443 211 F HA 0.268 4.795 4.527 -0.000 0.000 0.335 211 F C 1.167 176.989 175.800 0.037 0.000 1.104 211 F CA -0.993 57.037 58.000 0.051 0.000 1.013 211 F CB 1.027 40.061 39.000 0.058 0.000 1.136 211 F HN -0.175 nan 8.300 nan 0.000 0.470 212 N N 0.281 119.095 118.700 0.190 0.000 2.142 212 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 212 N C 2.009 177.606 175.510 0.144 0.000 1.023 212 N CA 1.536 54.660 53.050 0.124 0.000 0.852 212 N CB -0.453 38.082 38.487 0.080 0.000 0.998 212 N HN 0.662 nan 8.380 nan 0.000 0.424 213 T N 0.863 115.528 114.554 0.185 0.000 2.822 213 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 213 T C 1.840 176.597 174.700 0.095 0.000 1.064 213 T CA 0.898 63.075 62.100 0.129 0.000 1.131 213 T CB -0.015 68.934 68.868 0.136 0.000 0.858 213 T HN -0.050 nan 8.240 nan 0.000 0.483 214 V N 1.283 121.282 119.914 0.140 0.000 2.500 214 V HA -0.004 4.115 4.120 -0.000 0.000 0.243 214 V C 2.706 178.875 176.094 0.126 0.000 1.039 214 V CA 1.562 63.917 62.300 0.091 0.000 1.053 214 V CB -0.389 31.493 31.823 0.099 0.000 0.695 214 V HN 0.645 nan 8.190 nan 0.000 0.463 215 S N 0.179 115.990 115.700 0.186 0.000 2.507 215 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 215 S C 1.925 176.641 174.600 0.194 0.000 0.988 215 S CA 0.659 59.025 58.200 0.277 0.000 0.944 215 S CB -0.205 63.095 63.200 0.166 0.000 0.762 215 S HN 0.394 nan 8.310 nan 0.000 0.526 216 R N 1.265 121.831 120.500 0.111 0.000 2.087 216 R HA 0.228 4.568 4.340 -0.000 0.000 0.216 216 R C 2.361 178.690 176.300 0.048 0.000 1.114 216 R CA 1.417 57.563 56.100 0.076 0.000 1.002 216 R CB -1.816 28.520 30.300 0.060 0.000 0.903 216 R HN 0.458 nan 8.270 nan 0.000 0.445 217 T N 1.251 115.823 114.554 0.030 0.000 2.867 217 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 217 T C 1.941 176.630 174.700 -0.018 0.000 1.057 217 T CA 1.125 63.229 62.100 0.007 0.000 1.136 217 T CB -0.048 68.818 68.868 -0.003 0.000 0.874 217 T HN -0.078 nan 8.240 nan 0.000 0.466 218 V N 1.519 121.391 119.914 -0.069 0.000 2.407 218 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 218 V C 2.358 178.307 176.094 -0.241 0.000 1.041 218 V CA 1.699 63.870 62.300 -0.215 0.000 1.040 218 V CB -0.515 31.005 31.823 -0.504 0.000 0.671 218 V HN 0.423 nan 8.190 nan 0.000 0.455 219 D N 0.527 120.838 120.400 -0.147 0.000 2.117 219 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 219 D C 2.118 178.475 176.300 0.094 0.000 0.987 219 D CA 1.492 55.506 54.000 0.025 0.000 0.829 219 D CB -0.134 40.775 40.800 0.182 0.000 0.961 219 D HN 0.348 nan 8.370 nan 0.000 0.460 220 A N -0.320 122.541 122.820 0.068 0.000 1.978 220 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 220 A C 2.131 179.765 177.584 0.084 0.000 1.170 220 A CA 1.783 53.864 52.037 0.072 0.000 0.636 220 A CB -0.728 18.301 19.000 0.048 0.000 0.810 220 A HN 0.349 nan 8.150 nan 0.000 0.448 221 G N -3.041 105.808 108.800 0.083 0.000 3.453 221 G HA2 0.274 4.234 3.960 -0.000 0.000 0.263 221 G HA3 0.274 4.234 3.960 -0.000 0.000 0.263 221 G C 0.851 175.827 174.900 0.125 0.000 1.060 221 G CA 0.069 45.219 45.100 0.083 0.000 0.793 221 G HN 0.386 nan 8.290 nan 0.000 0.532 222 F N 1.233 121.170 119.950 -0.023 0.000 2.161 222 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 222 F C 1.769 177.586 175.800 0.029 0.000 1.089 222 F CA 0.905 58.899 58.000 -0.009 0.000 1.282 222 F CB 0.454 39.476 39.000 0.037 0.000 1.010 222 F HN 0.100 nan 8.300 nan 0.000 0.485 223 N N 0.041 118.796 118.700 0.092 0.000 2.276 223 N HA 0.012 4.752 4.740 -0.000 0.000 0.212 223 N C -0.023 175.488 175.510 0.000 0.000 1.127 223 N CA 0.143 53.196 53.050 0.006 0.000 0.834 223 N CB 0.276 38.805 38.487 0.070 0.000 1.014 223 N HN 0.000 nan 8.380 nan 0.000 0.491 224 S N 0.478 116.184 115.700 0.011 0.000 2.564 224 S HA 0.027 4.497 4.470 -0.000 0.000 0.278 224 S C 1.383 175.989 174.600 0.010 0.000 1.333 224 S CA -0.372 57.851 58.200 0.039 0.000 1.048 224 S CB 1.656 64.894 63.200 0.064 0.000 0.900 224 S HN 0.330 nan 8.310 nan 0.000 0.505 225 Q N 3.050 122.866 119.800 0.026 0.000 2.050 225 Q HA -0.188 4.151 4.340 -0.000 0.000 0.202 225 Q C 0.750 176.654 176.000 -0.161 0.000 0.980 225 Q CA 1.974 57.714 55.803 -0.105 0.000 0.840 225 Q CB -0.311 28.302 28.738 -0.208 0.000 0.898 225 Q HN 0.990 nan 8.270 nan 0.000 0.424 226 H N -0.302 118.748 119.070 -0.032 0.000 2.556 226 H HA 0.305 4.861 4.556 -0.000 0.000 0.268 226 H C 0.827 176.134 175.328 -0.036 0.000 0.996 226 H CA 0.540 56.570 56.048 -0.031 0.000 1.157 226 H CB -0.044 29.704 29.762 -0.023 0.000 1.355 226 H HN 0.557 nan 8.280 nan 0.000 0.597 227 G N -0.169 108.662 108.800 0.050 0.000 2.741 227 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.222 227 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.222 227 G C -0.939 173.977 174.900 0.026 0.000 1.364 227 G CA -0.279 44.825 45.100 0.007 0.000 0.866 227 G HN 0.545 nan 8.290 nan 0.000 0.555 228 V N 0.364 120.284 119.914 0.011 0.000 2.888 228 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 228 V C 0.247 176.339 176.094 -0.002 0.000 1.114 228 V CA 1.121 63.427 62.300 0.010 0.000 0.940 228 V CB 2.144 33.978 31.823 0.019 0.000 1.021 228 V HN 2.361 nan 8.190 nan 0.000 0.426 229 T N 4.255 118.802 114.554 -0.012 0.000 2.906 229 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 229 T C -0.448 174.231 174.700 -0.035 0.000 1.075 229 T CA -0.814 61.271 62.100 -0.026 0.000 1.005 229 T CB 1.553 70.404 68.868 -0.028 0.000 1.136 229 T HN 0.665 nan 8.240 nan 0.000 0.498 230 L N 1.854 123.046 121.223 -0.053 0.000 2.468 230 L HA 0.525 4.865 4.340 -0.000 0.000 0.254 230 L C 1.307 178.143 176.870 -0.057 0.000 1.171 230 L CA -1.080 53.723 54.840 -0.062 0.000 0.809 230 L CB 0.722 42.724 42.059 -0.095 0.000 1.155 230 L HN 0.997 nan 8.230 nan 0.000 0.473 231 T N -2.541 111.981 114.554 -0.053 0.000 2.913 231 T HA 0.264 4.614 4.350 -0.000 0.000 0.287 231 T C 1.293 175.961 174.700 -0.054 0.000 1.008 231 T CA -0.899 61.174 62.100 -0.045 0.000 1.067 231 T CB 1.550 70.399 68.868 -0.032 0.000 0.996 231 T HN 0.270 nan 8.240 nan 0.000 0.513 232 V N 2.449 122.336 119.914 -0.046 0.000 2.236 232 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 232 V C 2.965 179.030 176.094 -0.049 0.000 1.068 232 V CA 2.837 65.109 62.300 -0.047 0.000 1.044 232 V CB -1.759 30.044 31.823 -0.033 0.000 0.653 232 V HN 1.121 nan 8.190 nan 0.000 0.448 233 T N -0.953 113.580 114.554 -0.036 0.000 2.635 233 T HA -0.328 4.022 4.350 -0.000 0.000 0.267 233 T C 1.910 176.583 174.700 -0.046 0.000 1.040 233 T CA 2.118 64.202 62.100 -0.027 0.000 1.156 233 T CB -0.365 68.496 68.868 -0.012 0.000 0.863 233 T HN 0.571 nan 8.240 nan 0.000 0.430 234 Q N 0.163 119.926 119.800 -0.061 0.000 2.029 234 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 234 Q C 2.693 178.594 176.000 -0.164 0.000 0.999 234 Q CA 1.728 57.468 55.803 -0.105 0.000 0.857 234 Q CB -0.773 27.904 28.738 -0.102 0.000 0.926 234 Q HN 0.634 nan 8.270 nan 0.000 0.415 235 G N 0.701 109.410 108.800 -0.152 0.000 2.553 235 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.218 235 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.218 235 G C 1.634 176.446 174.900 -0.147 0.000 1.195 235 G CA 2.282 47.271 45.100 -0.185 0.000 0.779 235 G HN 0.466 nan 8.290 nan 0.000 0.577 236 K N 0.371 120.719 120.400 -0.088 0.000 2.015 236 K HA -0.262 4.058 4.320 -0.000 0.000 0.216 236 K C 2.475 179.069 176.600 -0.011 0.000 1.052 236 K CA 2.363 58.628 56.287 -0.037 0.000 0.937 236 K CB -1.246 31.245 32.500 -0.015 0.000 0.719 236 K HN 0.625 nan 8.250 nan 0.000 0.446 237 Q N -0.206 119.582 119.800 -0.020 0.000 2.077 237 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 237 Q C 2.327 178.329 176.000 0.004 0.000 0.989 237 Q CA 1.663 57.488 55.803 0.036 0.000 0.853 237 Q CB -0.521 28.236 28.738 0.032 0.000 0.907 237 Q HN 0.398 nan 8.270 nan 0.000 0.418 238 V N 1.115 120.849 119.914 -0.301 0.000 2.469 238 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 238 V C 1.846 177.968 176.094 0.047 0.000 1.064 238 V CA 1.790 63.750 62.300 -0.568 0.000 1.066 238 V CB -0.412 31.050 31.823 -0.602 0.000 0.667 238 V HN 0.389 nan 8.190 nan 0.000 0.461 239 Q N -0.755 119.089 119.800 0.073 0.000 2.415 239 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 239 Q C 0.962 177.103 176.000 0.234 0.000 0.946 239 Q CA 0.350 56.272 55.803 0.198 0.000 0.951 239 Q CB 0.229 29.033 28.738 0.110 0.000 1.026 239 Q HN 0.371 nan 8.270 nan 0.000 0.510 240 K N -1.134 119.427 120.400 0.268 0.000 2.646 240 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 240 K C 0.274 177.084 176.600 0.349 0.000 1.069 240 K CA -0.250 56.183 56.287 0.244 0.000 1.067 240 K CB 0.148 32.744 32.500 0.161 0.000 0.807 240 K HN 0.241 nan 8.250 nan 0.000 0.482 241 W N 2.680 124.164 121.300 0.307 0.000 2.318 241 W HA -0.233 4.426 4.660 -0.001 0.000 0.313 241 W C 1.419 178.007 176.519 0.115 0.000 1.221 241 W CA 1.804 59.317 57.345 0.281 0.000 1.266 241 W CB -0.015 29.619 29.460 0.291 0.000 1.150 241 W HN 0.209 nan 8.180 nan 0.000 0.496 242 D N -0.597 119.911 120.400 0.180 0.000 2.127 242 D HA -0.318 4.322 4.640 -0.000 0.000 0.190 242 D C 2.402 178.606 176.300 -0.161 0.000 1.000 242 D CA 3.098 57.040 54.000 -0.096 0.000 0.839 242 D CB -0.165 40.657 40.800 0.037 0.000 0.955 242 D HN 0.285 nan 8.370 nan 0.000 0.446 243 R N 0.768 121.239 120.500 -0.048 0.000 2.075 243 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 243 R C 2.453 178.698 176.300 -0.092 0.000 1.126 243 R CA 1.205 57.264 56.100 -0.068 0.000 0.963 243 R CB -1.529 28.758 30.300 -0.022 0.000 0.858 243 R HN 0.289 nan 8.270 nan 0.000 0.435 244 I N 0.863 121.413 120.570 -0.033 0.000 2.151 244 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 244 I C 2.672 178.735 176.117 -0.089 0.000 1.080 244 I CA 1.944 63.236 61.300 -0.013 0.000 1.339 244 I CB -0.358 37.710 38.000 0.113 0.000 1.039 244 I HN 0.298 nan 8.210 nan 0.000 0.409 245 S N 0.462 116.033 115.700 -0.215 0.000 2.374 245 S HA -0.303 4.167 4.470 -0.000 0.000 0.227 245 S C 2.461 177.030 174.600 -0.051 0.000 1.037 245 S CA 2.195 60.250 58.200 -0.241 0.000 1.024 245 S CB -0.570 62.279 63.200 -0.586 0.000 0.861 245 S HN 0.582 nan 8.310 nan 0.000 0.456 246 K N 0.949 121.275 120.400 -0.123 0.000 2.147 246 K HA 0.216 4.536 4.320 -0.000 0.000 0.205 246 K C 2.113 178.674 176.600 -0.066 0.000 1.049 246 K CA 1.528 57.761 56.287 -0.090 0.000 0.936 246 K CB -1.170 31.237 32.500 -0.155 0.000 0.722 246 K HN 0.489 nan 8.250 nan 0.000 0.446 247 A N 0.393 123.099 122.820 -0.189 0.000 2.119 247 A HA 0.482 4.802 4.320 -0.000 0.000 0.216 247 A C 2.636 180.040 177.584 -0.300 0.000 1.152 247 A CA 1.283 53.050 52.037 -0.450 0.000 0.708 247 A CB -0.388 18.155 19.000 -0.763 0.000 0.805 247 A HN 0.747 nan 8.150 nan 0.000 0.460 248 A N -0.987 121.840 122.820 0.013 0.000 1.929 248 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 248 A C 1.834 179.466 177.584 0.081 0.000 1.176 248 A CA 1.157 53.298 52.037 0.174 0.000 0.628 248 A CB -0.577 18.463 19.000 0.068 0.000 0.816 248 A HN 0.440 nan 8.150 nan 0.000 0.444 249 F N -0.196 119.744 119.950 -0.015 0.000 2.128 249 F HA -0.040 4.487 4.527 -0.000 0.000 0.295 249 F C 2.339 178.147 175.800 0.013 0.000 1.100 249 F CA 1.609 59.608 58.000 -0.001 0.000 1.260 249 F CB -0.315 38.656 39.000 -0.048 0.000 1.009 249 F HN 0.370 nan 8.300 nan 0.000 0.476 250 E N -0.389 119.882 120.200 0.118 0.000 2.097 250 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 250 E C 2.070 178.733 176.600 0.106 0.000 1.000 250 E CA 1.750 58.157 56.400 0.013 0.000 0.804 250 E CB -0.312 29.273 29.700 -0.193 0.000 0.740 250 E HN 0.387 nan 8.360 nan 0.000 0.454 251 W N 0.141 121.490 121.300 0.082 0.000 2.525 251 W HA 0.072 4.732 4.660 -0.000 0.000 0.259 251 W C 2.229 178.774 176.519 0.044 0.000 1.253 251 W CA 0.873 58.260 57.345 0.070 0.000 1.262 251 W CB -0.641 28.856 29.460 0.062 0.000 1.122 251 W HN 0.260 nan 8.180 nan 0.000 0.607 252 A N 0.216 123.175 122.820 0.231 0.000 1.897 252 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 252 A C 1.821 179.465 177.584 0.101 0.000 1.181 252 A CA 1.854 53.951 52.037 0.100 0.000 0.620 252 A CB -0.562 18.444 19.000 0.010 0.000 0.821 252 A HN 0.054 nan 8.150 nan 0.000 0.443 253 D N -0.754 119.732 120.400 0.143 0.000 2.087 253 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 253 D C 0.256 176.644 176.300 0.146 0.000 0.980 253 D CA 1.227 55.312 54.000 0.141 0.000 0.849 253 D CB -0.417 40.488 40.800 0.176 0.000 1.001 253 D HN 0.540 nan 8.370 nan 0.000 0.452 254 H N -0.226 118.917 119.070 0.122 0.000 2.572 254 H HA 0.242 4.798 4.556 0.000 0.000 0.248 254 H C -1.807 173.665 175.328 0.240 0.000 1.397 254 H CA -1.565 54.566 56.048 0.138 0.000 1.319 254 H CB 1.490 31.320 29.762 0.112 0.000 1.452 254 H HN -0.057 nan 8.280 nan 0.000 0.535 255 P HA -0.184 nan 4.420 nan 0.000 0.222 255 P C 1.155 178.542 177.300 0.144 0.000 1.142 255 P CA 1.509 64.713 63.100 0.172 0.000 0.788 255 P CB 0.368 32.089 31.700 0.035 0.000 0.767 256 T N -3.331 111.345 114.554 0.203 0.000 2.976 256 T HA 0.240 4.590 4.350 -0.000 0.000 0.257 256 T C 1.119 175.987 174.700 0.280 0.000 1.051 256 T CA 0.215 62.423 62.100 0.180 0.000 1.141 256 T CB -0.947 68.010 68.868 0.148 0.000 0.881 256 T HN 0.080 nan 8.240 nan 0.000 0.461 257 A N 2.178 125.219 122.820 0.368 0.000 2.608 257 A HA 0.296 4.616 4.320 -0.000 0.000 0.246 257 A C 0.396 178.179 177.584 0.331 0.000 0.998 257 A CA -0.131 52.074 52.037 0.280 0.000 0.796 257 A CB -0.490 18.626 19.000 0.193 0.000 0.895 257 A HN 0.408 nan 8.150 nan 0.000 0.508 258 V N 4.612 124.645 119.914 0.198 0.000 2.461 258 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 258 V C 0.428 176.591 176.094 0.114 0.000 1.047 258 V CA -0.070 62.343 62.300 0.190 0.000 0.955 258 V CB 0.870 32.764 31.823 0.117 0.000 0.988 258 V HN 0.625 nan 8.190 nan 0.000 0.471 259 I N 7.244 127.884 120.570 0.116 0.000 2.503 259 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 259 I C -1.149 174.973 176.117 0.008 0.000 1.078 259 I CA -1.701 59.588 61.300 -0.018 0.000 1.184 259 I CB 1.507 39.380 38.000 -0.212 0.000 1.353 259 I HN 0.447 nan 8.210 nan 0.000 0.490 260 P HA -0.256 nan 4.420 nan 0.000 0.221 260 P C 0.683 177.991 177.300 0.014 0.000 1.153 260 P CA 1.667 64.780 63.100 0.021 0.000 0.858 260 P CB 0.395 32.100 31.700 0.008 0.000 0.783 261 D N -1.303 119.090 120.400 -0.011 0.000 2.144 261 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 261 D C 2.111 178.419 176.300 0.014 0.000 0.978 261 D CA 1.087 55.081 54.000 -0.010 0.000 0.833 261 D CB -0.465 40.311 40.800 -0.041 0.000 0.961 261 D HN 0.122 nan 8.370 nan 0.000 0.470 262 M N 0.271 119.882 119.600 0.018 0.000 2.236 262 M HA -0.030 4.450 4.480 -0.000 0.000 0.266 262 M C 1.920 178.293 176.300 0.123 0.000 1.070 262 M CA 0.933 56.289 55.300 0.094 0.000 1.137 262 M CB -0.692 32.004 32.600 0.160 0.000 1.378 262 M HN 0.014 nan 8.290 nan 0.000 0.426 263 Q N 0.698 120.562 119.800 0.106 0.000 2.061 263 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 263 Q C 1.834 177.872 176.000 0.063 0.000 0.984 263 Q CA 1.181 57.038 55.803 0.089 0.000 0.846 263 Q CB -0.544 28.237 28.738 0.072 0.000 0.902 263 Q HN 0.347 nan 8.270 nan 0.000 0.421 264 K N 0.535 120.965 120.400 0.049 0.000 2.515 264 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 264 K C 1.668 178.293 176.600 0.041 0.000 1.038 264 K CA 0.470 56.779 56.287 0.037 0.000 0.967 264 K CB 0.033 32.549 32.500 0.026 0.000 0.780 264 K HN 0.247 nan 8.250 nan 0.000 0.483 265 L N -1.121 120.136 121.223 0.056 0.000 2.766 265 L HA 0.172 4.512 4.340 -0.000 0.000 0.242 265 L C 0.782 177.690 176.870 0.063 0.000 1.136 265 L CA 0.216 55.093 54.840 0.060 0.000 0.933 265 L CB 0.493 42.600 42.059 0.080 0.000 1.241 265 L HN 0.283 nan 8.230 nan 0.000 0.522 266 G N 1.213 110.051 108.800 0.063 0.000 2.132 266 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 266 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 266 G C 0.071 175.014 174.900 0.072 0.000 0.989 266 G CA -0.254 44.880 45.100 0.056 0.000 0.676 266 G HN 0.260 nan 8.290 nan 0.000 0.522 267 I N 0.296 120.930 120.570 0.107 0.000 2.328 267 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 267 I C 1.270 177.482 176.117 0.158 0.000 1.012 267 I CA -0.983 60.401 61.300 0.140 0.000 1.195 267 I CB 1.498 39.628 38.000 0.217 0.000 1.350 267 I HN -0.112 nan 8.210 nan 0.000 0.464 268 K N 3.421 123.870 120.400 0.081 0.000 2.001 268 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 268 K C 0.002 176.620 176.600 0.030 0.000 1.048 268 K CA 1.368 57.688 56.287 0.056 0.000 0.932 268 K CB -0.027 32.473 32.500 -0.001 0.000 0.715 268 K HN 0.805 nan 8.250 nan 0.000 0.437 269 D N -2.594 117.704 120.400 -0.169 0.000 2.812 269 D HA 0.116 4.756 4.640 -0.000 0.000 0.318 269 D C 0.118 175.676 176.300 -1.236 0.000 1.234 269 D CA -0.787 52.840 54.000 -0.620 0.000 0.989 269 D CB 0.327 40.863 40.800 -0.440 0.000 1.442 269 D HN -0.118 nan 8.370 nan 0.000 0.537 270 K N -0.260 119.064 120.400 -1.793 0.000 2.283 270 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 270 K C 1.274 177.592 176.600 -0.470 0.000 1.048 270 K CA 1.338 56.920 56.287 -1.175 0.000 0.948 270 K CB -0.400 31.699 32.500 -0.668 0.000 0.742 270 K HN 0.246 nan 8.250 nan 0.000 0.458 271 N N 1.126 119.563 118.700 -0.439 0.000 2.080 271 N HA -0.188 4.552 4.740 -0.000 0.000 0.189 271 N C 1.814 177.147 175.510 -0.294 0.000 1.036 271 N CA 1.631 54.469 53.050 -0.354 0.000 0.846 271 N CB -0.116 38.220 38.487 -0.252 0.000 1.015 271 N HN 0.505 nan 8.380 nan 0.000 0.423 272 E N -0.445 119.623 120.200 -0.220 0.000 2.058 272 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 272 E C 1.793 178.358 176.600 -0.058 0.000 0.997 272 E CA 1.218 57.550 56.400 -0.114 0.000 0.801 272 E CB -0.227 29.436 29.700 -0.061 0.000 0.746 272 E HN 0.465 nan 8.360 nan 0.000 0.450 273 A N 1.047 123.852 122.820 -0.025 0.000 1.933 273 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 273 A C 2.402 180.003 177.584 0.027 0.000 1.175 273 A CA 1.800 53.897 52.037 0.100 0.000 0.628 273 A CB -0.852 18.329 19.000 0.303 0.000 0.814 273 A HN 0.420 nan 8.150 nan 0.000 0.444 274 A N 0.699 123.459 122.820 -0.101 0.000 1.978 274 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 274 A C 2.171 179.668 177.584 -0.145 0.000 1.170 274 A CA 1.867 53.790 52.037 -0.190 0.000 0.636 274 A CB -0.495 18.119 19.000 -0.643 0.000 0.810 274 A HN 0.761 nan 8.150 nan 0.000 0.448 275 R N -0.860 119.565 120.500 -0.125 0.000 2.246 275 R HA 0.272 4.612 4.340 -0.000 0.000 0.199 275 R C 1.522 177.831 176.300 0.015 0.000 0.984 275 R CA 0.939 56.999 56.100 -0.067 0.000 1.015 275 R CB -0.387 29.867 30.300 -0.076 0.000 0.930 275 R HN 0.473 nan 8.270 nan 0.000 0.475 276 I N 1.567 122.171 120.570 0.058 0.000 2.405 276 I HA -0.030 4.139 4.170 -0.000 0.000 0.236 276 I C 0.985 177.222 176.117 0.199 0.000 1.071 276 I CA 0.256 61.651 61.300 0.158 0.000 1.398 276 I CB 0.007 38.132 38.000 0.208 0.000 1.162 276 I HN 0.045 nan 8.210 nan 0.000 0.432 277 V N 0.074 120.069 119.914 0.134 0.000 2.715 277 V HA 0.396 4.515 4.120 -0.000 0.000 0.299 277 V C 0.803 176.902 176.094 0.008 0.000 1.054 277 V CA 0.131 62.426 62.300 -0.010 0.000 1.077 277 V CB 1.015 32.824 31.823 -0.023 0.000 0.972 277 V HN 0.316 nan 8.190 nan 0.000 0.484 278 A N 4.938 127.748 122.820 -0.018 0.000 1.909 278 A HA 0.502 4.822 4.320 -0.000 0.000 0.209 278 A C 0.878 178.477 177.584 0.025 0.000 1.247 278 A CA 0.284 52.325 52.037 0.007 0.000 0.660 278 A CB -0.242 18.756 19.000 -0.004 0.000 0.910 278 A HN 0.802 nan 8.150 nan 0.000 0.465 279 L N 0.762 122.010 121.223 0.041 0.000 2.317 279 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 279 L C 0.042 177.043 176.870 0.217 0.000 1.024 279 L CA -0.945 53.959 54.840 0.107 0.000 0.810 279 L CB 1.800 43.921 42.059 0.103 0.000 1.240 279 L HN 0.306 nan 8.230 nan 0.000 0.427 280 V N 0.565 120.543 119.914 0.107 0.000 3.284 280 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 280 V C 0.103 176.153 176.094 -0.074 0.000 1.190 280 V CA -0.331 61.949 62.300 -0.034 0.000 1.038 280 V CB 2.210 33.978 31.823 -0.092 0.000 1.198 280 V HN 0.858 nan 8.190 nan 0.000 0.465 281 K N 0.191 120.426 120.400 -0.276 0.000 2.446 281 K HA 0.464 4.783 4.320 -0.000 0.000 0.238 281 K C 0.464 176.996 176.600 -0.113 0.000 1.193 281 K CA 0.800 56.908 56.287 -0.297 0.000 0.782 281 K CB 0.616 32.649 32.500 -0.779 0.000 1.506 281 K HN 1.139 nan 8.250 nan 0.000 0.417 282 N N 0.532 119.118 118.700 -0.190 0.000 3.355 282 N HA 0.159 4.899 4.740 -0.000 0.000 0.238 282 N C -1.435 173.579 175.510 -0.826 0.000 1.466 282 N CA -0.698 52.090 53.050 -0.437 0.000 0.882 282 N CB 0.820 nan 38.487 nan 0.000 1.406 282 N HN 0.186 nan 8.380 nan 0.000 0.500 283 Q N 0.000 119.357 119.800 -0.738 0.000 2.315 283 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 283 Q CA 0.000 55.254 55.803 -0.915 0.000 1.022 283 Q CB 0.000 28.504 28.738 -0.390 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481