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 1sbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQcYFSKKTN DATA SEQUENCE DINSHQTDKR KTcMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.437 56.400 0.062 0.000 0.976 1 E CB 0.000 29.731 29.700 0.052 0.000 0.812 2 S N 1.123 116.872 115.700 0.083 0.000 2.811 2 S HA 0.027 4.496 4.470 -0.001 0.000 0.237 2 S C 0.065 174.701 174.600 0.060 0.000 1.038 2 S CA 0.188 58.424 58.200 0.060 0.000 0.881 2 S CB 0.361 63.596 63.200 0.058 0.000 0.815 2 S HN 0.463 nan 8.310 nan 0.000 0.582 3 Q N 2.335 122.188 119.800 0.088 0.000 2.288 3 Q HA 0.311 4.650 4.340 -0.001 0.000 0.258 3 Q C -2.662 173.435 176.000 0.162 0.000 0.957 3 Q CA -2.180 53.670 55.803 0.077 0.000 0.919 3 Q CB 0.852 29.598 28.738 0.013 0.000 1.185 3 Q HN 0.170 nan 8.270 nan 0.000 0.408 4 P HA -0.037 nan 4.420 nan 0.000 0.263 4 P C -1.059 176.398 177.300 0.262 0.000 1.195 4 P CA 0.094 63.277 63.100 0.139 0.000 0.762 4 P CB 0.470 32.226 31.700 0.094 0.000 0.799 5 D N 4.467 124.908 120.400 0.068 0.000 2.443 5 D HA 0.003 4.642 4.640 -0.001 0.000 0.234 5 D C -1.790 174.234 176.300 -0.461 0.000 1.172 5 D CA -0.833 53.036 54.000 -0.219 0.000 0.878 5 D CB -0.161 40.450 40.800 -0.315 0.000 1.204 5 D HN 0.302 nan 8.370 nan 0.000 0.453 6 P HA -0.009 nan 4.420 nan 0.000 0.264 6 P C -0.384 176.495 177.300 -0.702 0.000 1.236 6 P CA -0.092 62.246 63.100 -1.270 0.000 0.811 6 P CB 0.242 30.519 31.700 -2.373 0.000 0.840 7 K N 5.715 125.894 120.400 -0.369 0.000 2.448 7 K HA 0.019 4.338 4.320 -0.001 0.000 0.278 7 K C -1.493 174.969 176.600 -0.230 0.000 1.009 7 K CA -1.335 54.811 56.287 -0.236 0.000 0.995 7 K CB 0.257 32.680 32.500 -0.127 0.000 0.917 7 K HN 0.163 nan 8.250 nan 0.000 0.481 8 P HA -0.225 nan 4.420 nan 0.000 0.219 8 P C 0.071 177.321 177.300 -0.084 0.000 1.161 8 P CA 1.389 64.414 63.100 -0.126 0.000 0.909 8 P CB 0.157 31.807 31.700 -0.082 0.000 0.793 9 D N -1.298 119.065 120.400 -0.062 0.000 2.504 9 D HA -0.049 4.590 4.640 -0.001 0.000 0.243 9 D C 1.207 177.491 176.300 -0.026 0.000 1.203 9 D CA 0.419 54.403 54.000 -0.027 0.000 0.847 9 D CB -0.338 40.454 40.800 -0.014 0.000 0.973 9 D HN 0.329 nan 8.370 nan 0.000 0.490 10 E N -0.809 119.354 120.200 -0.060 0.000 2.474 10 E HA 0.086 4.436 4.350 -0.001 0.000 0.215 10 E C 0.312 176.872 176.600 -0.066 0.000 0.867 10 E CA -0.141 56.229 56.400 -0.049 0.000 1.135 10 E CB 0.617 30.278 29.700 -0.066 0.000 1.147 10 E HN 0.169 nan 8.360 nan 0.000 0.534 11 L N 2.145 123.312 121.223 -0.092 0.000 2.397 11 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 11 L C 0.142 177.038 176.870 0.043 0.000 1.148 11 L CA -0.292 54.510 54.840 -0.063 0.000 0.825 11 L CB 0.543 42.575 42.059 -0.045 0.000 1.117 11 L HN 0.183 nan 8.230 nan 0.000 0.456 12 H N 2.569 121.714 119.070 0.125 0.000 2.815 12 H HA 0.107 4.662 4.556 -0.001 0.000 0.350 12 H C -0.429 174.966 175.328 0.111 0.000 1.080 12 H CA -0.428 55.692 56.048 0.119 0.000 1.433 12 H CB 0.618 30.459 29.762 0.131 0.000 1.432 12 H HN 0.259 nan 8.280 nan 0.000 0.592 13 K N 2.202 122.746 120.400 0.240 0.000 2.263 13 K HA 0.057 4.377 4.320 -0.001 0.000 0.272 13 K C 0.978 177.680 176.600 0.170 0.000 1.033 13 K CA -0.275 56.115 56.287 0.171 0.000 0.884 13 K CB 1.582 34.160 32.500 0.131 0.000 1.107 13 K HN 0.755 nan 8.250 nan 0.000 0.460 14 S N 1.364 117.164 115.700 0.167 0.000 2.387 14 S HA -0.239 4.231 4.470 -0.001 0.000 0.230 14 S C 1.759 176.464 174.600 0.175 0.000 1.035 14 S CA 1.877 60.179 58.200 0.171 0.000 1.014 14 S CB -0.371 62.928 63.200 0.165 0.000 0.836 14 S HN 0.604 nan 8.310 nan 0.000 0.466 15 S N 1.947 117.724 115.700 0.129 0.000 2.442 15 S HA 0.014 4.483 4.470 -0.001 0.000 0.236 15 S C 1.578 176.234 174.600 0.093 0.000 1.007 15 S CA 0.756 59.013 58.200 0.096 0.000 0.965 15 S CB -0.483 62.760 63.200 0.071 0.000 0.773 15 S HN 0.631 nan 8.310 nan 0.000 0.504 16 K N 0.021 120.493 120.400 0.121 0.000 2.432 16 K HA 0.187 4.506 4.320 -0.001 0.000 0.196 16 K C -0.174 176.513 176.600 0.144 0.000 1.038 16 K CA 0.090 56.444 56.287 0.111 0.000 0.986 16 K CB -0.015 32.555 32.500 0.116 0.000 0.782 16 K HN 0.471 nan 8.250 nan 0.000 0.485 17 F N 2.150 122.101 119.950 0.001 0.000 2.405 17 F HA 0.116 4.642 4.527 -0.001 0.000 0.355 17 F C -0.070 175.719 175.800 -0.019 0.000 1.121 17 F CA -0.638 57.351 58.000 -0.018 0.000 1.112 17 F CB 1.048 40.021 39.000 -0.045 0.000 1.126 17 F HN -0.183 nan 8.300 nan 0.000 0.481 18 T N 2.172 116.351 114.554 -0.625 0.000 3.401 18 T HA 0.560 4.910 4.350 -0.001 0.000 0.341 18 T C 0.096 174.367 174.700 -0.717 0.000 1.674 18 T CA -0.250 61.538 62.100 -0.520 0.000 1.600 18 T CB 0.248 68.976 68.868 -0.234 0.000 0.974 18 T HN 0.903 nan 8.240 nan 0.000 0.672 19 G N 1.876 109.989 108.800 -1.146 0.000 5.602 19 G HA2 0.455 4.415 3.960 -0.001 0.000 0.197 19 G HA3 0.455 4.415 3.960 -0.001 0.000 0.197 19 G C -0.358 174.324 174.900 -0.363 0.000 0.705 19 G CA -0.757 43.920 45.100 -0.706 0.000 0.662 19 G HN 0.676 nan 8.290 nan 0.000 0.365 20 L N -0.394 120.645 121.223 -0.306 0.000 2.827 20 L HA -0.132 4.207 4.340 -0.001 0.000 0.637 20 L C 1.487 178.316 176.870 -0.068 0.000 1.007 20 L CA 0.364 55.044 54.840 -0.267 0.000 1.336 20 L CB -0.972 40.858 42.059 -0.381 0.000 1.826 20 L HN 0.472 nan 8.230 nan 0.000 0.871 21 M N 1.410 120.990 119.600 -0.033 0.000 2.632 21 M HA -0.065 4.414 4.480 -0.001 0.000 0.256 21 M C 1.701 177.906 176.300 -0.158 0.000 1.080 21 M CA 1.686 56.959 55.300 -0.046 0.000 1.084 21 M CB -0.138 32.473 32.600 0.019 0.000 1.439 21 M HN 0.586 nan 8.290 nan 0.000 0.509 22 E N 0.379 120.450 120.200 -0.215 0.000 2.160 22 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 22 E C 1.442 178.025 176.600 -0.027 0.000 0.991 22 E CA 1.574 57.906 56.400 -0.113 0.000 0.810 22 E CB -0.259 29.305 29.700 -0.225 0.000 0.742 22 E HN 0.592 nan 8.360 nan 0.000 0.466 23 N N -0.323 118.366 118.700 -0.018 0.000 2.364 23 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 23 N C 1.569 177.148 175.510 0.115 0.000 1.022 23 N CA 1.338 54.477 53.050 0.148 0.000 0.883 23 N CB -0.143 38.572 38.487 0.380 0.000 0.965 23 N HN 0.303 nan 8.380 nan 0.000 0.438 24 M N 1.247 120.665 119.600 -0.303 0.000 2.412 24 M HA 0.041 4.520 4.480 -0.001 0.000 0.263 24 M C 2.001 178.135 176.300 -0.276 0.000 1.122 24 M CA 1.289 56.252 55.300 -0.562 0.000 1.179 24 M CB -0.170 31.677 32.600 -1.254 0.000 1.335 24 M HN -0.163 nan 8.290 nan 0.000 0.465 25 K N -0.278 120.024 120.400 -0.164 0.000 2.044 25 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 25 K C 1.578 178.316 176.600 0.230 0.000 1.049 25 K CA 2.154 58.548 56.287 0.178 0.000 0.927 25 K CB -0.444 32.188 32.500 0.221 0.000 0.713 25 K HN 0.271 nan 8.250 nan 0.000 0.443 26 V N 1.904 121.911 119.914 0.155 0.000 2.380 26 V HA -0.279 3.840 4.120 -0.001 0.000 0.251 26 V C 2.244 178.429 176.094 0.152 0.000 1.063 26 V CA 1.844 64.247 62.300 0.172 0.000 1.055 26 V CB -0.440 31.479 31.823 0.160 0.000 0.657 26 V HN 0.366 nan 8.190 nan 0.000 0.455 27 L N -1.629 119.623 121.223 0.048 0.000 2.265 27 L HA -0.137 4.202 4.340 -0.001 0.000 0.215 27 L C 1.499 178.205 176.870 -0.274 0.000 1.117 27 L CA 1.368 56.112 54.840 -0.161 0.000 0.782 27 L CB -0.359 41.485 42.059 -0.358 0.000 0.914 27 L HN 0.410 nan 8.230 nan 0.000 0.441 28 Y N -1.682 118.868 120.300 0.417 0.000 2.696 28 Y HA 0.238 4.788 4.550 -0.001 0.000 0.260 28 Y C 0.532 176.707 175.900 0.459 0.000 1.165 28 Y CA -1.126 57.268 58.100 0.490 0.000 1.189 28 Y CB -0.118 38.610 38.460 0.446 0.000 1.180 28 Y HN 0.011 nan 8.280 nan 0.000 0.538 29 D N 0.171 120.866 120.400 0.492 0.000 2.447 29 D HA 0.014 4.654 4.640 -0.001 0.000 0.265 29 D C 0.655 177.197 176.300 0.403 0.000 1.250 29 D CA 0.068 54.329 54.000 0.435 0.000 1.046 29 D CB 0.762 41.743 40.800 0.302 0.000 1.095 29 D HN 0.175 nan 8.370 nan 0.000 0.555 30 D N -0.690 119.920 120.400 0.350 0.000 2.271 30 D HA -0.106 4.534 4.640 -0.001 0.000 0.207 30 D C 0.090 176.530 176.300 0.235 0.000 0.983 30 D CA 0.893 55.041 54.000 0.246 0.000 0.878 30 D CB 0.037 40.985 40.800 0.248 0.000 0.920 30 D HN 0.176 nan 8.370 nan 0.000 0.479 31 N N 0.902 119.724 118.700 0.202 0.000 2.499 31 N HA 0.316 5.055 4.740 -0.001 0.000 0.281 31 N C -0.431 175.097 175.510 0.030 0.000 1.098 31 N CA 0.003 53.097 53.050 0.074 0.000 0.979 31 N CB 1.237 39.781 38.487 0.096 0.000 1.121 31 N HN 0.364 nan 8.380 nan 0.000 0.466 32 H N -2.937 116.016 119.070 -0.196 0.000 2.969 32 H HA 0.330 4.885 4.556 -0.001 0.000 0.304 32 H C -1.436 173.642 175.328 -0.418 0.000 1.400 32 H CA -0.937 54.828 56.048 -0.471 0.000 1.182 32 H CB -0.052 29.067 29.762 -1.073 0.000 1.865 32 H HN 0.084 nan 8.280 nan 0.000 0.512 33 V N 1.277 120.952 119.914 -0.398 0.000 2.834 33 V HA 0.574 4.693 4.120 -0.001 0.000 0.301 33 V C -0.031 175.846 176.094 -0.362 0.000 1.066 33 V CA 0.034 62.133 62.300 -0.334 0.000 1.052 33 V CB 1.311 32.919 31.823 -0.360 0.000 1.021 33 V HN 0.858 nan 8.190 nan 0.000 0.480 34 S N 1.800 117.368 115.700 -0.220 0.000 2.584 34 S HA 0.715 5.184 4.470 -0.001 0.000 0.280 34 S C -0.737 173.839 174.600 -0.039 0.000 1.162 34 S CA -0.250 57.887 58.200 -0.105 0.000 0.951 34 S CB 1.628 64.805 63.200 -0.038 0.000 1.108 34 S HN 1.173 nan 8.310 nan 0.000 0.464 35 A N 3.271 126.078 122.820 -0.022 0.000 2.422 35 A HA 0.891 5.210 4.320 -0.001 0.000 0.302 35 A C -1.195 176.387 177.584 -0.004 0.000 1.041 35 A CA -0.547 51.467 52.037 -0.037 0.000 0.708 35 A CB 0.900 19.830 19.000 -0.116 0.000 1.257 35 A HN 0.755 nan 8.150 nan 0.000 0.414 36 I N 2.015 122.583 120.570 -0.002 0.000 2.418 36 I HA 0.303 4.473 4.170 -0.001 0.000 0.287 36 I C 0.018 176.057 176.117 -0.130 0.000 1.008 36 I CA -0.536 60.760 61.300 -0.007 0.000 1.104 36 I CB 1.717 39.749 38.000 0.054 0.000 1.264 36 I HN 0.884 nan 8.210 nan 0.000 0.438 37 N N 4.597 123.155 118.700 -0.236 0.000 2.648 37 N HA -0.152 4.587 4.740 -0.001 0.000 0.265 37 N C -1.205 174.257 175.510 -0.080 0.000 1.100 37 N CA 0.763 53.643 53.050 -0.283 0.000 0.715 37 N CB -0.343 37.779 38.487 -0.609 0.000 0.881 37 N HN 0.480 nan 8.380 nan 0.000 0.548 38 V N -1.748 118.101 119.914 -0.109 0.000 2.962 38 V HA 0.751 4.870 4.120 -0.001 0.000 0.313 38 V C 0.111 176.049 176.094 -0.261 0.000 1.099 38 V CA -1.032 61.153 62.300 -0.192 0.000 0.971 38 V CB 2.183 33.969 31.823 -0.061 0.000 1.028 38 V HN 0.338 nan 8.190 nan 0.000 0.430 39 K N 1.846 122.011 120.400 -0.392 0.000 2.208 39 K HA 0.673 4.992 4.320 -0.001 0.000 0.247 39 K C 0.157 176.707 176.600 -0.083 0.000 0.953 39 K CA -0.202 55.909 56.287 -0.294 0.000 0.837 39 K CB 2.048 34.206 32.500 -0.571 0.000 1.131 39 K HN 1.147 nan 8.250 nan 0.000 0.431 40 S N 2.287 117.882 115.700 -0.176 0.000 2.564 40 S HA 0.123 4.592 4.470 -0.001 0.000 0.278 40 S C 0.862 175.299 174.600 -0.271 0.000 1.333 40 S CA -0.551 57.333 58.200 -0.526 0.000 1.048 40 S CB 0.328 63.123 63.200 -0.676 0.000 0.900 40 S HN 0.564 nan 8.310 nan 0.000 0.505 41 I N -1.833 118.585 120.570 -0.254 0.000 4.018 41 I HA 0.592 4.761 4.170 -0.001 0.000 0.337 41 I C 0.082 176.127 176.117 -0.119 0.000 1.327 41 I CA -0.237 60.981 61.300 -0.137 0.000 1.100 41 I CB -0.916 37.035 38.000 -0.082 0.000 1.025 41 I HN 0.713 nan 8.210 nan 0.000 0.396 42 D N -0.322 119.978 120.400 -0.166 0.000 2.893 42 D HA 0.389 5.029 4.640 -0.001 0.000 0.346 42 D C -1.761 174.455 176.300 -0.140 0.000 1.402 42 D CA -0.456 53.475 54.000 -0.114 0.000 0.815 42 D CB 0.729 41.485 40.800 -0.073 0.000 1.403 42 D HN 0.146 nan 8.370 nan 0.000 0.484 43 Q N 0.612 120.364 119.800 -0.079 0.000 2.430 43 Q HA 0.235 4.574 4.340 -0.001 0.000 0.253 43 Q C -1.234 174.778 176.000 0.019 0.000 0.945 43 Q CA -0.640 55.120 55.803 -0.072 0.000 0.964 43 Q CB 0.881 29.583 28.738 -0.061 0.000 1.460 43 Q HN 0.427 nan 8.270 nan 0.000 0.428 44 F N 4.216 124.048 119.950 -0.197 0.000 2.059 44 F HA 0.289 4.815 4.527 -0.001 0.000 0.289 44 F C -0.356 175.325 175.800 -0.197 0.000 1.128 44 F CA 1.125 59.030 58.000 -0.159 0.000 1.181 44 F CB 0.317 39.217 39.000 -0.167 0.000 1.012 44 F HN 0.508 nan 8.300 nan 0.000 0.473 45 L N -0.228 120.646 121.223 -0.582 0.000 2.322 45 L HA 0.198 4.537 4.340 -0.001 0.000 0.269 45 L C 1.061 177.561 176.870 -0.616 0.000 1.012 45 L CA -0.994 53.336 54.840 -0.851 0.000 0.815 45 L CB 0.557 41.643 42.059 -1.621 0.000 1.295 45 L HN 0.402 nan 8.230 nan 0.000 0.438 46 Y N 0.185 120.253 120.300 -0.386 0.000 2.365 46 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 46 Y C 1.271 177.169 175.900 -0.002 0.000 1.162 46 Y CA 0.983 59.010 58.100 -0.122 0.000 1.260 46 Y CB -1.387 37.074 38.460 0.002 0.000 0.976 46 Y HN 0.408 nan 8.280 nan 0.000 0.548 47 F N 0.944 120.635 119.950 -0.432 0.000 2.660 47 F HA 0.456 4.982 4.527 -0.001 0.000 0.297 47 F C -0.793 175.028 175.800 0.034 0.000 1.132 47 F CA -1.378 56.521 58.000 -0.169 0.000 1.372 47 F CB -0.588 38.213 39.000 -0.332 0.000 1.003 47 F HN 0.141 nan 8.300 nan 0.000 0.524 48 D N -0.143 120.209 120.400 -0.081 0.000 2.579 48 D HA 0.678 5.317 4.640 -0.001 0.000 0.257 48 D C -1.342 174.933 176.300 -0.041 0.000 1.176 48 D CA -0.667 53.284 54.000 -0.082 0.000 0.914 48 D CB 1.867 42.523 40.800 -0.239 0.000 1.431 48 D HN 0.112 nan 8.370 nan 0.000 0.454 49 L N 0.237 121.392 121.223 -0.114 0.000 2.464 49 L HA 0.459 4.799 4.340 -0.001 0.000 0.266 49 L C -1.052 175.605 176.870 -0.355 0.000 0.965 49 L CA -1.156 53.570 54.840 -0.189 0.000 0.833 49 L CB 1.930 43.948 42.059 -0.068 0.000 1.296 49 L HN 0.399 nan 8.230 nan 0.000 0.405 50 I N 2.519 122.833 120.570 -0.428 0.000 2.331 50 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 50 I C -0.481 175.371 176.117 -0.442 0.000 0.998 50 I CA -0.408 60.655 61.300 -0.396 0.000 1.267 50 I CB 0.713 38.524 38.000 -0.315 0.000 1.386 50 I HN 0.419 nan 8.210 nan 0.000 0.476 51 Y N 2.727 122.929 120.300 -0.164 0.000 2.549 51 Y HA 0.337 4.886 4.550 -0.001 0.000 0.339 51 Y C 0.668 176.526 175.900 -0.070 0.000 1.053 51 Y CA -0.770 57.265 58.100 -0.108 0.000 1.105 51 Y CB 1.757 40.150 38.460 -0.111 0.000 1.258 51 Y HN 0.387 nan 8.280 nan 0.000 0.478 52 S N 3.145 118.913 115.700 0.112 0.000 2.835 52 S HA 0.455 4.924 4.470 -0.001 0.000 0.286 52 S C -0.542 174.105 174.600 0.078 0.000 1.194 52 S CA -0.380 57.863 58.200 0.071 0.000 1.031 52 S CB -0.954 62.265 63.200 0.032 0.000 1.216 52 S HN 0.347 nan 8.310 nan 0.000 0.502 53 I N 2.936 123.570 120.570 0.107 0.000 2.420 53 I HA 0.334 4.504 4.170 -0.001 0.000 0.282 53 I C 0.116 176.321 176.117 0.146 0.000 1.019 53 I CA -0.527 60.840 61.300 0.111 0.000 1.130 53 I CB 1.178 39.246 38.000 0.114 0.000 1.262 53 I HN 0.242 nan 8.210 nan 0.000 0.454 54 K N 4.669 125.081 120.400 0.019 0.000 2.201 54 K HA 0.133 4.453 4.320 -0.001 0.000 0.278 54 K C -0.364 176.078 176.600 -0.263 0.000 1.027 54 K CA -0.518 55.711 56.287 -0.098 0.000 0.909 54 K CB 1.082 33.537 32.500 -0.076 0.000 1.062 54 K HN 0.430 nan 8.250 nan 0.000 0.465 55 D N 3.386 123.429 120.400 -0.594 0.000 2.455 55 D HA -0.027 4.613 4.640 -0.001 0.000 0.234 55 D C 1.124 177.227 176.300 -0.328 0.000 1.224 55 D CA -0.003 53.588 54.000 -0.682 0.000 0.999 55 D CB 0.569 40.681 40.800 -1.147 0.000 1.072 55 D HN 0.634 nan 8.370 nan 0.000 0.514 56 T N 0.931 115.360 114.554 -0.208 0.000 2.778 56 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 56 T C 1.541 176.172 174.700 -0.114 0.000 1.050 56 T CA 0.864 62.886 62.100 -0.130 0.000 1.137 56 T CB 0.147 68.964 68.868 -0.086 0.000 0.860 56 T HN 0.120 nan 8.240 nan 0.000 0.468 57 K N 0.823 121.147 120.400 -0.126 0.000 2.049 57 K HA 0.271 4.590 4.320 -0.001 0.000 0.214 57 K C 2.267 178.811 176.600 -0.093 0.000 1.026 57 K CA 0.380 56.612 56.287 -0.091 0.000 0.954 57 K CB -0.873 31.583 32.500 -0.074 0.000 0.838 57 K HN 0.210 nan 8.250 nan 0.000 0.450 58 L N 0.656 121.820 121.223 -0.098 0.000 2.362 58 L HA -0.016 4.323 4.340 -0.001 0.000 0.219 58 L C 1.069 177.870 176.870 -0.114 0.000 1.134 58 L CA 1.538 56.328 54.840 -0.084 0.000 0.807 58 L CB -1.745 40.283 42.059 -0.053 0.000 0.927 58 L HN 0.711 nan 8.230 nan 0.000 0.447 59 G N 0.697 109.392 108.800 -0.175 0.000 2.249 59 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.273 59 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.273 59 G C 0.850 175.653 174.900 -0.161 0.000 1.036 59 G CA 0.602 45.591 45.100 -0.184 0.000 0.824 59 G HN 0.403 nan 8.290 nan 0.000 0.504 60 N N -0.716 117.885 118.700 -0.166 0.000 2.467 60 N HA 0.146 4.885 4.740 -0.001 0.000 0.184 60 N C 0.481 176.128 175.510 0.227 0.000 1.106 60 N CA 1.547 54.601 53.050 0.008 0.000 0.892 60 N CB -0.052 38.484 38.487 0.082 0.000 0.969 60 N HN 0.905 nan 8.380 nan 0.000 0.454 61 Y N -3.418 116.924 120.300 0.071 0.000 2.656 61 Y HA 0.461 5.010 4.550 -0.001 0.000 0.334 61 Y C -0.473 175.440 175.900 0.022 0.000 1.179 61 Y CA -1.100 57.040 58.100 0.068 0.000 1.050 61 Y CB 0.676 39.188 38.460 0.087 0.000 1.308 61 Y HN -0.350 nan 8.280 nan 0.000 0.456 62 D N -0.501 120.022 120.400 0.205 0.000 2.415 62 D HA 0.132 4.771 4.640 -0.001 0.000 0.269 62 D C -0.686 175.714 176.300 0.166 0.000 1.099 62 D CA 0.472 54.538 54.000 0.111 0.000 0.865 62 D CB 0.624 41.457 40.800 0.055 0.000 1.359 62 D HN 0.471 nan 8.370 nan 0.000 0.506 63 N N 0.295 119.124 118.700 0.216 0.000 2.225 63 N HA 0.409 5.149 4.740 -0.001 0.000 0.298 63 N C -1.083 174.509 175.510 0.137 0.000 1.076 63 N CA -0.375 52.782 53.050 0.178 0.000 0.792 63 N CB 3.229 41.842 38.487 0.209 0.000 1.498 63 N HN -0.273 nan 8.380 nan 0.000 0.474 64 V N 1.414 121.324 119.914 -0.008 0.000 2.444 64 V HA 0.420 4.539 4.120 -0.001 0.000 0.294 64 V C 0.229 176.140 176.094 -0.304 0.000 1.022 64 V CA -0.834 61.352 62.300 -0.190 0.000 0.850 64 V CB 1.789 33.471 31.823 -0.235 0.000 0.992 64 V HN 0.514 nan 8.190 nan 0.000 0.426 65 R N 4.081 124.257 120.500 -0.540 0.000 2.202 65 R HA 0.578 4.917 4.340 -0.001 0.000 0.334 65 R C -1.283 174.731 176.300 -0.476 0.000 1.036 65 R CA -0.324 55.372 56.100 -0.673 0.000 0.878 65 R CB 1.194 30.845 30.300 -1.082 0.000 1.067 65 R HN 0.548 nan 8.270 nan 0.000 0.457 66 V N 4.732 124.427 119.914 -0.364 0.000 2.364 66 V HA 0.216 4.336 4.120 -0.001 0.000 0.272 66 V C 0.215 175.943 176.094 -0.610 0.000 1.036 66 V CA -0.480 61.546 62.300 -0.457 0.000 0.880 66 V CB 1.145 32.755 31.823 -0.355 0.000 0.991 66 V HN 0.785 nan 8.190 nan 0.000 0.460 67 E N 3.147 122.999 120.200 -0.580 0.000 2.231 67 E HA 0.591 4.941 4.350 -0.001 0.000 0.277 67 E C -1.399 175.018 176.600 -0.306 0.000 0.999 67 E CA -0.488 55.705 56.400 -0.345 0.000 0.827 67 E CB 1.192 30.731 29.700 -0.267 0.000 1.101 67 E HN 0.502 nan 8.360 nan 0.000 0.393 68 F N 1.490 121.566 119.950 0.210 0.000 2.594 68 F HA 0.307 4.833 4.527 -0.001 0.000 0.335 68 F C 1.383 177.269 175.800 0.143 0.000 1.058 68 F CA -0.777 57.331 58.000 0.181 0.000 0.981 68 F CB 1.047 40.142 39.000 0.158 0.000 1.289 68 F HN 0.406 nan 8.300 nan 0.000 0.490 69 K N 0.080 120.681 120.400 0.335 0.000 2.155 69 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 69 K C -0.483 176.172 176.600 0.090 0.000 1.052 69 K CA 1.165 57.536 56.287 0.141 0.000 0.948 69 K CB -0.023 32.540 32.500 0.105 0.000 0.728 69 K HN 0.793 nan 8.250 nan 0.000 0.448 70 N N -2.165 116.634 118.700 0.164 0.000 2.591 70 N HA 0.035 4.775 4.740 -0.001 0.000 0.263 70 N C -0.376 175.270 175.510 0.226 0.000 1.308 70 N CA -0.905 52.239 53.050 0.156 0.000 0.837 70 N CB 1.062 39.610 38.487 0.102 0.000 1.548 70 N HN -0.229 nan 8.380 nan 0.000 0.493 71 K N -0.322 120.266 120.400 0.313 0.000 2.113 71 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 71 K C 0.122 176.818 176.600 0.160 0.000 1.047 71 K CA 1.911 58.407 56.287 0.349 0.000 0.928 71 K CB -0.227 32.566 32.500 0.488 0.000 0.716 71 K HN 0.546 nan 8.250 nan 0.000 0.446 72 D N 0.962 121.420 120.400 0.095 0.000 2.123 72 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 72 D C 1.982 178.251 176.300 -0.051 0.000 0.992 72 D CA 1.116 55.126 54.000 0.016 0.000 0.833 72 D CB -0.206 40.598 40.800 0.006 0.000 0.954 72 D HN 0.271 nan 8.370 nan 0.000 0.455 73 L N 0.628 121.804 121.223 -0.079 0.000 2.046 73 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 73 L C 2.552 179.130 176.870 -0.486 0.000 1.077 73 L CA 1.176 55.852 54.840 -0.274 0.000 0.747 73 L CB -0.396 41.457 42.059 -0.344 0.000 0.896 73 L HN -0.016 nan 8.230 nan 0.000 0.432 74 A N 0.156 122.803 122.820 -0.287 0.000 1.835 74 A HA -0.239 4.080 4.320 -0.001 0.000 0.215 74 A C 1.954 179.552 177.584 0.024 0.000 1.199 74 A CA 1.968 53.991 52.037 -0.023 0.000 0.615 74 A CB -0.726 18.419 19.000 0.243 0.000 0.838 74 A HN 0.384 nan 8.150 nan 0.000 0.444 75 D N -0.272 120.140 120.400 0.021 0.000 2.149 75 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 75 D C 1.825 178.094 176.300 -0.052 0.000 1.001 75 D CA 1.792 55.795 54.000 0.004 0.000 0.849 75 D CB -0.369 40.434 40.800 0.005 0.000 0.939 75 D HN 0.662 nan 8.370 nan 0.000 0.449 76 K N 0.048 120.368 120.400 -0.135 0.000 2.074 76 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 76 K C 1.659 178.032 176.600 -0.378 0.000 1.048 76 K CA 1.316 57.420 56.287 -0.305 0.000 0.926 76 K CB -0.149 32.066 32.500 -0.476 0.000 0.713 76 K HN 0.219 nan 8.250 nan 0.000 0.444 77 Y N 0.250 120.508 120.300 -0.069 0.000 2.462 77 Y HA 0.177 4.726 4.550 -0.001 0.000 0.261 77 Y C 0.216 176.160 175.900 0.074 0.000 1.146 77 Y CA -0.425 57.696 58.100 0.033 0.000 1.283 77 Y CB 0.339 38.853 38.460 0.090 0.000 1.090 77 Y HN -0.115 nan 8.280 nan 0.000 0.526 78 K N 1.971 122.458 120.400 0.145 0.000 2.419 78 K HA -0.040 4.279 4.320 -0.001 0.000 0.282 78 K C -0.374 176.263 176.600 0.062 0.000 1.056 78 K CA 0.555 56.891 56.287 0.081 0.000 1.035 78 K CB -0.490 32.037 32.500 0.045 0.000 0.921 78 K HN 0.200 nan 8.250 nan 0.000 0.472 79 D N 1.783 122.213 120.400 0.049 0.000 2.907 79 D HA -0.190 4.449 4.640 -0.001 0.000 0.226 79 D C -0.906 175.473 176.300 0.133 0.000 1.141 79 D CA 0.988 55.025 54.000 0.062 0.000 0.779 79 D CB -0.750 40.079 40.800 0.048 0.000 1.095 79 D HN 0.666 nan 8.370 nan 0.000 0.430 80 K N 0.464 120.968 120.400 0.174 0.000 2.345 80 K HA 0.320 4.640 4.320 -0.001 0.000 0.255 80 K C -0.716 176.069 176.600 0.308 0.000 0.934 80 K CA -0.729 55.702 56.287 0.241 0.000 0.801 80 K CB 0.943 33.553 32.500 0.183 0.000 1.137 80 K HN -0.222 nan 8.250 nan 0.000 0.424 81 Y N 3.067 123.451 120.300 0.140 0.000 2.569 81 Y HA 0.072 4.621 4.550 -0.001 0.000 0.332 81 Y C 0.687 176.697 175.900 0.183 0.000 1.120 81 Y CA 0.082 58.269 58.100 0.144 0.000 1.416 81 Y CB 0.483 39.007 38.460 0.107 0.000 1.210 81 Y HN 0.330 nan 8.280 nan 0.000 0.528 82 V N -0.345 119.714 119.914 0.243 0.000 3.087 82 V HA 0.745 4.864 4.120 -0.001 0.000 0.311 82 V C -1.121 175.039 176.094 0.109 0.000 1.333 82 V CA -1.048 61.378 62.300 0.210 0.000 1.054 82 V CB 2.501 34.443 31.823 0.198 0.000 1.123 82 V HN 0.353 nan 8.190 nan 0.000 0.473 83 D N -0.121 120.322 120.400 0.072 0.000 2.738 83 D HA 0.763 5.402 4.640 -0.001 0.000 0.237 83 D C -1.149 175.122 176.300 -0.048 0.000 1.123 83 D CA -0.077 53.949 54.000 0.043 0.000 0.856 83 D CB 2.158 43.039 40.800 0.135 0.000 1.552 83 D HN 0.636 nan 8.370 nan 0.000 0.480 84 V N 2.005 121.866 119.914 -0.088 0.000 2.604 84 V HA 0.664 4.783 4.120 -0.001 0.000 0.305 84 V C -1.049 175.058 176.094 0.022 0.000 1.043 84 V CA -0.847 61.368 62.300 -0.142 0.000 0.888 84 V CB 1.930 33.531 31.823 -0.370 0.000 0.995 84 V HN 0.482 nan 8.190 nan 0.000 0.429 85 F N 2.399 122.267 119.950 -0.136 0.000 2.605 85 F HA 0.838 5.364 4.527 -0.001 0.000 0.320 85 F C -0.028 175.677 175.800 -0.158 0.000 1.159 85 F CA 0.131 58.075 58.000 -0.094 0.000 0.999 85 F CB 1.969 40.936 39.000 -0.055 0.000 1.258 85 F HN 0.846 nan 8.300 nan 0.000 0.464 86 G N 2.596 111.303 108.800 -0.155 0.000 2.355 86 G HA2 0.584 4.544 3.960 -0.001 0.000 0.296 86 G HA3 0.584 4.544 3.960 -0.001 0.000 0.296 86 G C -2.064 172.678 174.900 -0.264 0.000 1.507 86 G CA -0.283 44.736 45.100 -0.135 0.000 0.823 86 G HN 1.031 nan 8.290 nan 0.000 0.569 87 A N 1.291 124.015 122.820 -0.160 0.000 2.350 87 A HA 0.568 4.887 4.320 -0.001 0.000 0.293 87 A C 0.687 178.246 177.584 -0.042 0.000 1.231 87 A CA -0.401 51.568 52.037 -0.113 0.000 0.883 87 A CB -0.353 18.634 19.000 -0.023 0.000 1.133 87 A HN 1.015 nan 8.150 nan 0.000 0.533 88 N N 1.522 120.131 118.700 -0.151 0.000 2.447 88 N HA 0.615 5.354 4.740 -0.001 0.000 0.271 88 N C -0.631 174.796 175.510 -0.139 0.000 1.226 88 N CA -0.195 52.706 53.050 -0.247 0.000 0.980 88 N CB 0.706 38.863 38.487 -0.550 0.000 1.206 88 N HN 0.632 nan 8.380 nan 0.000 0.558 89 Y N -4.323 115.745 120.300 -0.387 0.000 2.615 89 Y HA 0.541 5.090 4.550 -0.001 0.000 0.341 89 Y C -0.704 174.906 175.900 -0.483 0.000 1.089 89 Y CA -1.054 56.882 58.100 -0.273 0.000 1.049 89 Y CB 0.837 39.254 38.460 -0.072 0.000 1.296 89 Y HN 0.400 nan 8.280 nan 0.000 0.470 90 Y N -0.814 119.558 120.300 0.121 0.000 2.701 90 Y HA 0.060 4.609 4.550 -0.001 0.000 0.275 90 Y C 2.029 177.989 175.900 0.100 0.000 1.133 90 Y CA 0.211 58.320 58.100 0.015 0.000 1.241 90 Y CB -0.779 37.696 38.460 0.025 0.000 1.389 90 Y HN 0.713 nan 8.280 nan 0.000 0.486 91 Y N 2.417 122.849 120.300 0.220 0.000 1.911 91 Y HA -0.360 4.190 4.550 -0.001 0.000 0.244 91 Y C 1.102 176.969 175.900 -0.056 0.000 1.139 91 Y CA 2.031 60.183 58.100 0.088 0.000 1.070 91 Y CB -0.864 37.651 38.460 0.091 0.000 0.919 91 Y HN 0.215 nan 8.280 nan 0.000 0.497 92 Q N -0.519 119.107 119.800 -0.290 0.000 2.297 92 Q HA 0.163 4.502 4.340 -0.001 0.000 0.265 92 Q C -0.275 175.403 176.000 -0.537 0.000 0.904 92 Q CA -0.207 55.220 55.803 -0.626 0.000 0.969 92 Q CB -0.385 28.073 28.738 -0.468 0.000 1.115 92 Q HN 0.338 nan 8.270 nan 0.000 0.433 93 c N 1.681 120.033 118.600 -0.415 0.000 2.145 93 c HA 0.336 4.906 4.570 -0.001 0.000 0.374 93 c C -0.612 173.260 174.090 -0.363 0.000 1.035 93 c CA -0.659 55.481 56.329 -0.316 0.000 1.431 93 c CB -1.516 40.767 42.510 -0.377 0.000 1.789 93 c HN 0.361 nan 8.230 nan 0.000 0.483 94 Y N 5.556 125.890 120.300 0.057 0.000 2.342 94 Y HA 0.710 5.259 4.550 -0.001 0.000 0.334 94 Y C 0.075 176.003 175.900 0.047 0.000 1.067 94 Y CA -0.850 57.246 58.100 -0.006 0.000 1.128 94 Y CB 0.687 39.177 38.460 0.049 0.000 1.200 94 Y HN 0.662 nan 8.280 nan 0.000 0.464 95 F N -0.789 119.019 119.950 -0.236 0.000 2.690 95 F HA 0.638 5.165 4.527 -0.001 0.000 0.311 95 F C -0.064 175.189 175.800 -0.912 0.000 1.111 95 F CA -1.231 56.328 58.000 -0.735 0.000 1.003 95 F CB 0.656 39.414 39.000 -0.403 0.000 1.283 95 F HN 0.518 nan 8.300 nan 0.000 0.442 96 S N 1.755 116.664 115.700 -1.318 0.000 4.112 96 S HA -0.290 4.179 4.470 -0.001 0.000 0.602 96 S C 0.853 175.234 174.600 -0.366 0.000 1.939 96 S CA 2.939 60.799 58.200 -0.567 0.000 4.230 96 S CB -1.063 62.114 63.200 -0.039 0.000 0.245 96 S HN 1.753 nan 8.310 nan 0.000 0.530 97 K N -2.075 118.199 120.400 -0.210 0.000 1.058 97 K HA 0.176 4.495 4.320 -0.001 0.000 0.123 97 K C -0.368 176.176 176.600 -0.093 0.000 2.395 97 K CA 0.883 57.079 56.287 -0.152 0.000 1.069 97 K CB -0.758 31.686 32.500 -0.094 0.000 2.676 97 K HN 1.814 nan 8.250 nan 0.000 0.321 98 K N 1.252 121.619 120.400 -0.055 0.000 2.581 98 K HA 0.523 4.842 4.320 -0.001 0.000 0.298 98 K C -0.379 176.218 176.600 -0.005 0.000 1.171 98 K CA 0.265 56.535 56.287 -0.028 0.000 1.106 98 K CB -0.465 32.020 32.500 -0.024 0.000 1.413 98 K HN 0.808 nan 8.250 nan 0.000 0.436 99 T N 1.083 115.640 114.554 0.005 0.000 2.709 99 T HA 0.431 4.781 4.350 -0.001 0.000 0.269 99 T C 0.758 175.470 174.700 0.020 0.000 1.008 99 T CA 1.243 63.355 62.100 0.020 0.000 1.194 99 T CB -0.952 67.926 68.868 0.016 0.000 0.986 99 T HN 1.842 nan 8.240 nan 0.000 0.508 100 N N 1.059 119.778 118.700 0.032 0.000 2.741 100 N HA 0.704 5.444 4.740 -0.001 0.000 0.310 100 N C 1.261 176.788 175.510 0.027 0.000 1.295 100 N CA 0.238 53.305 53.050 0.028 0.000 0.893 100 N CB -0.003 38.505 38.487 0.034 0.000 1.247 100 N HN 0.792 nan 8.380 nan 0.000 0.596 101 D N -2.148 118.265 120.400 0.023 0.000 2.392 101 D HA 0.413 5.053 4.640 -0.001 0.000 0.228 101 D C 1.196 177.509 176.300 0.022 0.000 1.003 101 D CA 2.435 56.447 54.000 0.019 0.000 0.917 101 D CB -0.842 39.968 40.800 0.016 0.000 0.890 101 D HN 1.536 nan 8.370 nan 0.000 0.532 102 I N -2.458 118.130 120.570 0.029 0.000 5.154 102 I HA 0.432 4.601 4.170 -0.001 0.000 0.321 102 I C 1.081 177.223 176.117 0.041 0.000 1.120 102 I CA 0.687 62.005 61.300 0.029 0.000 1.524 102 I CB -0.775 37.242 38.000 0.028 0.000 1.880 102 I HN 0.629 nan 8.210 nan 0.000 0.588 103 N N 1.910 120.646 118.700 0.059 0.000 2.430 103 N HA 0.705 5.445 4.740 -0.001 0.000 0.265 103 N C 0.377 175.943 175.510 0.094 0.000 1.100 103 N CA 0.427 53.534 53.050 0.094 0.000 0.961 103 N CB 0.542 39.112 38.487 0.139 0.000 1.075 103 N HN 2.015 nan 8.380 nan 0.000 0.478 104 S N 0.570 116.326 115.700 0.094 0.000 2.686 104 S HA 0.558 5.027 4.470 -0.001 0.000 0.324 104 S C 0.634 175.306 174.600 0.119 0.000 1.172 104 S CA 0.485 58.732 58.200 0.078 0.000 1.127 104 S CB -1.066 62.164 63.200 0.050 0.000 1.338 104 S HN 1.412 nan 8.310 nan 0.000 0.547 105 H N -0.320 118.803 119.070 0.089 0.000 4.010 105 H HA 0.952 5.508 4.556 -0.001 0.000 0.378 105 H C -0.002 175.350 175.328 0.040 0.000 1.639 105 H CA 0.305 56.400 56.048 0.079 0.000 1.137 105 H CB 0.811 30.610 29.762 0.063 0.000 1.373 105 H HN 0.766 nan 8.280 nan 0.000 0.737 106 Q N -1.931 117.888 119.800 0.032 0.000 2.784 106 Q HA 0.207 4.547 4.340 -0.001 0.000 0.319 106 Q C -1.477 174.544 176.000 0.035 0.000 0.724 106 Q CA 0.752 56.569 55.803 0.023 0.000 1.057 106 Q CB -0.491 28.258 28.738 0.018 0.000 1.226 106 Q HN 1.578 nan 8.270 nan 0.000 0.477 107 T N 2.439 117.021 114.554 0.046 0.000 2.150 107 T HA -0.052 4.298 4.350 -0.001 0.000 0.570 107 T C -1.898 172.799 174.700 -0.006 0.000 0.880 107 T CA 0.831 62.969 62.100 0.064 0.000 3.027 107 T CB -0.900 68.081 68.868 0.189 0.000 1.841 107 T HN 0.433 nan 8.240 nan 0.000 0.500 108 D N 4.471 124.871 120.400 -0.001 0.000 2.443 108 D HA 0.541 5.181 4.640 -0.001 0.000 0.221 108 D C 0.439 176.728 176.300 -0.020 0.000 1.097 108 D CA 0.065 54.054 54.000 -0.018 0.000 0.865 108 D CB 1.053 41.846 40.800 -0.011 0.000 1.034 108 D HN 0.704 nan 8.370 nan 0.000 0.511 109 K N 1.820 122.195 120.400 -0.041 0.000 3.761 109 K HA -0.222 4.097 4.320 -0.001 0.000 0.608 109 K C -0.750 175.837 176.600 -0.020 0.000 2.573 109 K CA -0.233 56.032 56.287 -0.037 0.000 1.978 109 K CB 0.124 32.608 32.500 -0.025 0.000 2.706 109 K HN 0.653 nan 8.250 nan 0.000 0.171 110 R N 0.872 121.363 120.500 -0.015 0.000 1.807 110 R HA -0.252 4.087 4.340 -0.001 0.000 0.324 110 R C -0.747 175.605 176.300 0.087 0.000 1.252 110 R CA 2.023 58.145 56.100 0.036 0.000 1.266 110 R CB -0.941 29.385 30.300 0.043 0.000 3.480 110 R HN 0.614 nan 8.270 nan 0.000 0.472 111 K N -0.084 120.370 120.400 0.089 0.000 2.551 111 K HA 0.680 4.999 4.320 -0.001 0.000 0.269 111 K C -1.020 175.630 176.600 0.083 0.000 0.949 111 K CA -1.030 55.324 56.287 0.110 0.000 0.849 111 K CB 2.700 35.135 32.500 -0.108 0.000 1.411 111 K HN 0.331 nan 8.250 nan 0.000 0.432 112 T N -0.315 114.227 114.554 -0.020 0.000 2.778 112 T HA 0.652 5.001 4.350 -0.001 0.000 0.293 112 T C -1.294 173.153 174.700 -0.421 0.000 1.144 112 T CA -0.433 61.411 62.100 -0.426 0.000 1.010 112 T CB 1.375 69.682 68.868 -0.935 0.000 1.325 112 T HN 0.757 nan 8.240 nan 0.000 0.515 113 c N 1.846 119.973 118.600 -0.789 0.000 2.971 113 c HA 0.979 5.548 4.570 -0.001 0.000 0.310 113 c C -0.493 173.117 174.090 -0.800 0.000 1.285 113 c CA -0.731 55.100 56.329 -0.830 0.000 1.593 113 c CB 1.152 43.014 42.510 -1.079 0.000 2.076 113 c HN 1.104 nan 8.230 nan 0.000 0.472 114 M N 0.252 119.504 119.600 -0.579 0.000 3.012 114 M HA 0.601 5.080 4.480 -0.001 0.000 0.272 114 M C -2.415 173.666 176.300 -0.366 0.000 1.187 114 M CA -0.668 54.456 55.300 -0.294 0.000 0.813 114 M CB 1.614 34.054 32.600 -0.267 0.000 1.626 114 M HN 0.585 nan 8.290 nan 0.000 0.507 115 Y N 0.472 120.753 120.300 -0.033 0.000 2.361 115 Y HA 0.670 5.219 4.550 -0.001 0.000 0.337 115 Y C 0.891 176.747 175.900 -0.073 0.000 0.965 115 Y CA 0.641 58.711 58.100 -0.050 0.000 1.091 115 Y CB 1.944 40.448 38.460 0.073 0.000 1.182 115 Y HN 1.167 nan 8.280 nan 0.000 0.450 116 G N 1.947 110.719 108.800 -0.047 0.000 2.591 116 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.298 116 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.298 116 G C 1.036 175.902 174.900 -0.057 0.000 1.195 116 G CA 0.340 45.456 45.100 0.027 0.000 0.989 116 G HN 1.940 nan 8.290 nan 0.000 0.551 117 G N -2.120 106.667 108.800 -0.021 0.000 2.258 117 G HA2 0.099 4.058 3.960 -0.001 0.000 0.274 117 G HA3 0.099 4.058 3.960 -0.001 0.000 0.274 117 G C 0.335 175.189 174.900 -0.076 0.000 1.021 117 G CA 1.270 46.341 45.100 -0.048 0.000 0.798 117 G HN 1.851 nan 8.290 nan 0.000 0.507 118 V N 0.644 120.494 119.914 -0.106 0.000 2.513 118 V HA 0.887 5.006 4.120 -0.001 0.000 0.299 118 V C 0.421 176.416 176.094 -0.165 0.000 1.035 118 V CA 0.157 62.334 62.300 -0.206 0.000 0.889 118 V CB 1.904 33.499 31.823 -0.381 0.000 0.988 118 V HN 0.931 nan 8.190 nan 0.000 0.440 119 T N 0.078 114.614 114.554 -0.030 0.000 2.956 119 T HA 0.503 4.853 4.350 -0.001 0.000 0.312 119 T C -0.691 174.114 174.700 0.175 0.000 1.151 119 T CA -0.734 61.426 62.100 0.099 0.000 1.024 119 T CB 1.790 70.694 68.868 0.060 0.000 1.140 119 T HN 0.734 nan 8.240 nan 0.000 0.473 120 E N 0.565 120.904 120.200 0.230 0.000 2.437 120 E HA 0.012 4.362 4.350 -0.001 0.000 0.263 120 E C 0.434 177.147 176.600 0.189 0.000 1.030 120 E CA -0.004 56.529 56.400 0.221 0.000 0.934 120 E CB 0.549 30.347 29.700 0.164 0.000 0.943 120 E HN 0.819 nan 8.360 nan 0.000 0.444 121 H N 3.437 122.584 119.070 0.129 0.000 2.287 121 H HA 0.085 4.641 4.556 -0.001 0.000 0.309 121 H C 0.004 175.378 175.328 0.077 0.000 1.059 121 H CA 0.936 57.047 56.048 0.106 0.000 1.357 121 H CB 0.128 29.974 29.762 0.140 0.000 1.409 121 H HN 0.383 nan 8.280 nan 0.000 0.515 122 N N 0.322 119.037 118.700 0.025 0.000 2.458 122 N HA 0.143 4.882 4.740 -0.001 0.000 0.258 122 N C 0.985 176.459 175.510 -0.061 0.000 1.219 122 N CA 1.309 54.324 53.050 -0.059 0.000 0.902 122 N CB 0.474 38.980 38.487 0.031 0.000 1.076 122 N HN 0.773 nan 8.380 nan 0.000 0.455 123 G N 1.706 110.456 108.800 -0.084 0.000 2.168 123 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.263 123 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.263 123 G C 0.797 175.662 174.900 -0.058 0.000 0.977 123 G CA 0.308 45.375 45.100 -0.056 0.000 0.659 123 G HN 0.658 nan 8.290 nan 0.000 0.533 124 N N -0.558 118.088 118.700 -0.089 0.000 2.197 124 N HA 0.064 4.803 4.740 -0.001 0.000 0.201 124 N C 0.440 175.895 175.510 -0.092 0.000 1.148 124 N CA 0.124 53.133 53.050 -0.068 0.000 0.883 124 N CB 0.223 38.687 38.487 -0.037 0.000 1.012 124 N HN 0.414 nan 8.380 nan 0.000 0.507 125 Q N 0.672 120.392 119.800 -0.132 0.000 2.306 125 Q HA 0.366 4.706 4.340 -0.001 0.000 0.241 125 Q C -0.224 175.734 176.000 -0.070 0.000 0.948 125 Q CA 0.010 55.746 55.803 -0.112 0.000 0.886 125 Q CB 1.812 30.464 28.738 -0.143 0.000 1.227 125 Q HN 0.191 nan 8.270 nan 0.000 0.457 126 L N 1.010 122.199 121.223 -0.057 0.000 2.386 126 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 126 L C 0.345 177.217 176.870 0.002 0.000 0.993 126 L CA -0.717 54.102 54.840 -0.036 0.000 0.819 126 L CB 1.769 43.791 42.059 -0.061 0.000 1.294 126 L HN 0.487 nan 8.230 nan 0.000 0.414 127 D N 0.493 120.904 120.400 0.018 0.000 2.084 127 D HA -0.124 4.515 4.640 -0.001 0.000 0.194 127 D C 0.610 176.956 176.300 0.077 0.000 0.990 127 D CA 1.576 55.603 54.000 0.045 0.000 0.826 127 D CB 0.235 41.056 40.800 0.035 0.000 0.971 127 D HN 0.352 nan 8.370 nan 0.000 0.453 128 K N -0.401 120.040 120.400 0.068 0.000 2.123 128 K HA 0.154 4.473 4.320 -0.001 0.000 0.259 128 K C -1.114 175.561 176.600 0.125 0.000 0.960 128 K CA -0.670 55.681 56.287 0.107 0.000 0.872 128 K CB 0.688 33.234 32.500 0.077 0.000 1.079 128 K HN -0.116 nan 8.250 nan 0.000 0.440 129 Y N 2.954 123.271 120.300 0.029 0.000 2.537 129 Y HA 0.067 4.617 4.550 -0.001 0.000 0.339 129 Y C 0.623 176.538 175.900 0.024 0.000 1.066 129 Y CA 0.308 58.427 58.100 0.031 0.000 1.357 129 Y CB 0.410 38.895 38.460 0.042 0.000 1.175 129 Y HN 0.579 nan 8.280 nan 0.000 0.525 130 R N 2.099 122.576 120.500 -0.039 0.000 2.734 130 R HA 0.203 4.542 4.340 -0.001 0.000 0.266 130 R C -0.594 175.733 176.300 0.044 0.000 1.044 130 R CA 0.257 56.350 56.100 -0.012 0.000 1.128 130 R CB 0.494 30.753 30.300 -0.068 0.000 1.010 130 R HN 0.548 nan 8.270 nan 0.000 0.461 131 S N 4.030 119.753 115.700 0.039 0.000 2.664 131 S HA 0.432 4.901 4.470 -0.001 0.000 0.262 131 S C -0.851 173.752 174.600 0.005 0.000 1.229 131 S CA -0.810 57.418 58.200 0.047 0.000 1.151 131 S CB -0.021 63.213 63.200 0.057 0.000 1.054 131 S HN 0.439 nan 8.310 nan 0.000 0.483 132 I N 3.362 123.926 120.570 -0.009 0.000 2.764 132 I HA 0.356 4.525 4.170 -0.001 0.000 0.294 132 I C 0.965 177.024 176.117 -0.097 0.000 1.045 132 I CA 0.222 61.496 61.300 -0.043 0.000 1.340 132 I CB 1.309 39.289 38.000 -0.033 0.000 1.436 132 I HN 0.413 nan 8.210 nan 0.000 0.567 133 T N 3.672 118.145 114.554 -0.135 0.000 2.859 133 T HA 0.627 4.977 4.350 -0.001 0.000 0.281 133 T C -0.587 173.913 174.700 -0.334 0.000 1.005 133 T CA -0.548 61.419 62.100 -0.222 0.000 1.025 133 T CB 1.552 70.320 68.868 -0.167 0.000 0.977 133 T HN 0.231 nan 8.240 nan 0.000 0.458 134 V N 3.535 123.107 119.914 -0.570 0.000 2.448 134 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 134 V C -0.001 175.716 176.094 -0.627 0.000 1.025 134 V CA -0.906 60.966 62.300 -0.714 0.000 0.859 134 V CB 1.461 32.478 31.823 -1.344 0.000 0.988 134 V HN 0.722 nan 8.190 nan 0.000 0.431 135 R N 3.246 123.455 120.500 -0.486 0.000 2.278 135 R HA 0.496 4.836 4.340 -0.001 0.000 0.322 135 R C -0.666 175.183 176.300 -0.752 0.000 1.058 135 R CA -0.363 55.388 56.100 -0.581 0.000 0.991 135 R CB 1.770 31.844 30.300 -0.376 0.000 1.140 135 R HN 0.563 nan 8.270 nan 0.000 0.518 136 V N 4.560 124.044 119.914 -0.717 0.000 2.383 136 V HA 0.481 4.601 4.120 -0.001 0.000 0.275 136 V C -1.129 174.527 176.094 -0.731 0.000 1.036 136 V CA -0.348 61.609 62.300 -0.571 0.000 0.889 136 V CB 0.366 32.026 31.823 -0.273 0.000 0.985 136 V HN 0.485 nan 8.190 nan 0.000 0.459 137 F N 4.396 124.065 119.950 -0.467 0.000 2.427 137 F HA 0.552 5.078 4.527 -0.001 0.000 0.348 137 F C 0.429 176.076 175.800 -0.254 0.000 1.125 137 F CA -0.620 57.166 58.000 -0.355 0.000 0.989 137 F CB 1.714 40.433 39.000 -0.467 0.000 1.165 137 F HN 0.502 nan 8.300 nan 0.000 0.442 138 E N 3.373 123.567 120.200 -0.010 0.000 2.042 138 E HA 0.212 4.561 4.350 -0.001 0.000 0.260 138 E C -0.942 175.695 176.600 0.061 0.000 0.975 138 E CA -0.251 56.144 56.400 -0.008 0.000 0.799 138 E CB 0.248 29.952 29.700 0.008 0.000 1.131 138 E HN 0.517 nan 8.360 nan 0.000 0.423 139 D N 2.343 122.790 120.400 0.079 0.000 2.914 139 D HA -0.169 4.471 4.640 -0.001 0.000 0.226 139 D C 0.938 177.295 176.300 0.095 0.000 1.112 139 D CA 1.198 55.249 54.000 0.085 0.000 0.778 139 D CB -1.291 39.553 40.800 0.073 0.000 1.095 139 D HN 0.839 nan 8.370 nan 0.000 0.436 140 G N -0.096 108.788 108.800 0.139 0.000 2.454 140 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.225 140 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.225 140 G C 0.338 175.371 174.900 0.222 0.000 1.138 140 G CA 0.431 45.615 45.100 0.140 0.000 0.667 140 G HN 0.419 nan 8.290 nan 0.000 0.512 141 K N 1.956 122.443 120.400 0.145 0.000 2.361 141 K HA 0.156 4.475 4.320 -0.001 0.000 0.283 141 K C 0.175 176.821 176.600 0.076 0.000 1.078 141 K CA -0.123 56.227 56.287 0.105 0.000 1.041 141 K CB 0.233 32.766 32.500 0.055 0.000 0.932 141 K HN 0.308 nan 8.250 nan 0.000 0.462 142 N N 4.900 123.637 118.700 0.062 0.000 2.434 142 N HA -0.012 4.728 4.740 -0.001 0.000 0.273 142 N C 0.126 175.517 175.510 -0.198 0.000 1.210 142 N CA 0.169 53.062 53.050 -0.261 0.000 0.992 142 N CB 0.335 38.606 38.487 -0.360 0.000 1.355 142 N HN 0.549 nan 8.380 nan 0.000 0.495 143 L N 1.817 122.937 121.223 -0.172 0.000 2.513 143 L HA 0.229 4.568 4.340 -0.001 0.000 0.222 143 L C 0.326 177.130 176.870 -0.110 0.000 1.096 143 L CA 0.165 54.943 54.840 -0.103 0.000 0.857 143 L CB 0.142 42.171 42.059 -0.050 0.000 1.026 143 L HN 0.354 nan 8.230 nan 0.000 0.469 144 L N -1.217 119.904 121.223 -0.171 0.000 2.409 144 L HA 0.647 4.986 4.340 -0.001 0.000 0.262 144 L C -1.100 175.657 176.870 -0.188 0.000 0.992 144 L CA -0.031 54.744 54.840 -0.107 0.000 0.817 144 L CB 2.374 44.424 42.059 -0.015 0.000 1.350 144 L HN -0.218 nan 8.230 nan 0.000 0.411 145 S N 3.403 119.042 115.700 -0.102 0.000 2.543 145 S HA 0.830 5.299 4.470 -0.001 0.000 0.273 145 S C -1.422 173.136 174.600 -0.070 0.000 1.152 145 S CA -0.447 57.633 58.200 -0.201 0.000 0.910 145 S CB 1.252 64.308 63.200 -0.241 0.000 1.105 145 S HN 0.658 nan 8.310 nan 0.000 0.465 146 F N -0.631 119.126 119.950 -0.323 0.000 2.711 146 F HA 0.782 5.308 4.527 -0.001 0.000 0.313 146 F C -1.431 174.209 175.800 -0.266 0.000 1.141 146 F CA -1.067 56.728 58.000 -0.342 0.000 0.941 146 F CB 0.618 39.214 39.000 -0.674 0.000 1.349 146 F HN 0.261 nan 8.300 nan 0.000 0.464 147 D N 1.028 121.406 120.400 -0.038 0.000 2.217 147 D HA 0.563 5.203 4.640 -0.001 0.000 0.248 147 D C -0.947 175.382 176.300 0.049 0.000 1.008 147 D CA -0.318 53.644 54.000 -0.065 0.000 0.914 147 D CB 2.516 43.313 40.800 -0.004 0.000 1.182 147 D HN 0.450 nan 8.370 nan 0.000 0.451 148 V N 2.458 122.375 119.914 0.005 0.000 2.376 148 V HA 0.173 4.293 4.120 -0.001 0.000 0.287 148 V C 0.197 176.354 176.094 0.105 0.000 1.015 148 V CA -0.702 61.651 62.300 0.087 0.000 0.834 148 V CB 1.300 33.147 31.823 0.040 0.000 1.001 148 V HN 0.346 nan 8.190 nan 0.000 0.428 149 Q N 1.883 121.796 119.800 0.188 0.000 2.382 149 Q HA 0.682 5.021 4.340 -0.001 0.000 0.229 149 Q C 0.029 176.171 176.000 0.235 0.000 1.006 149 Q CA -0.085 55.890 55.803 0.286 0.000 0.916 149 Q CB 1.687 30.704 28.738 0.465 0.000 1.235 149 Q HN 0.753 nan 8.270 nan 0.000 0.512 150 T N 0.006 114.538 114.554 -0.035 0.000 2.770 150 T HA 0.235 4.584 4.350 -0.001 0.000 0.323 150 T C -1.775 172.319 174.700 -1.011 0.000 1.683 150 T CA -0.770 61.051 62.100 -0.466 0.000 1.024 150 T CB 0.770 69.511 68.868 -0.212 0.000 1.557 150 T HN 0.850 nan 8.240 nan 0.000 0.494 151 N N 1.486 119.672 118.700 -0.857 0.000 2.598 151 N HA 0.261 5.000 4.740 -0.001 0.000 0.295 151 N C -0.950 174.403 175.510 -0.261 0.000 1.729 151 N CA -0.603 52.090 53.050 -0.594 0.000 0.877 151 N CB 0.428 38.541 38.487 -0.623 0.000 1.405 151 N HN 0.540 nan 8.380 nan 0.000 0.491 152 K N 0.264 120.540 120.400 -0.206 0.000 2.426 152 K HA 0.424 4.743 4.320 -0.001 0.000 0.251 152 K C 0.352 176.897 176.600 -0.092 0.000 0.941 152 K CA -0.762 55.455 56.287 -0.117 0.000 0.808 152 K CB 2.730 35.174 32.500 -0.093 0.000 1.265 152 K HN -0.136 nan 8.250 nan 0.000 0.432 153 K N 0.918 121.281 120.400 -0.061 0.000 2.021 153 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 153 K C 0.407 176.991 176.600 -0.028 0.000 1.047 153 K CA 1.079 57.342 56.287 -0.041 0.000 0.943 153 K CB 0.106 32.588 32.500 -0.030 0.000 0.725 153 K HN 0.126 nan 8.250 nan 0.000 0.439 154 K N 2.011 122.400 120.400 -0.018 0.000 2.291 154 K HA 0.163 4.482 4.320 -0.001 0.000 0.242 154 K C -1.315 175.277 176.600 -0.012 0.000 1.098 154 K CA -0.208 56.076 56.287 -0.004 0.000 1.036 154 K CB 0.989 33.498 32.500 0.014 0.000 1.655 154 K HN -0.133 nan 8.250 nan 0.000 0.432 155 V N 3.395 123.291 119.914 -0.030 0.000 2.509 155 V HA 0.334 4.453 4.120 -0.001 0.000 0.284 155 V C -0.034 176.034 176.094 -0.045 0.000 1.047 155 V CA -0.359 61.907 62.300 -0.056 0.000 0.952 155 V CB 1.286 33.054 31.823 -0.091 0.000 0.988 155 V HN 0.882 nan 8.190 nan 0.000 0.469 156 T N 4.354 118.874 114.554 -0.058 0.000 2.900 156 T HA 0.395 4.745 4.350 -0.001 0.000 0.307 156 T C 1.293 175.950 174.700 -0.072 0.000 1.065 156 T CA 0.087 62.161 62.100 -0.044 0.000 1.105 156 T CB 1.321 70.166 68.868 -0.039 0.000 0.979 156 T HN 1.120 nan 8.240 nan 0.000 0.544 157 A N 1.104 123.887 122.820 -0.062 0.000 1.902 157 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 157 A C 2.416 179.945 177.584 -0.091 0.000 1.181 157 A CA 1.834 53.733 52.037 -0.230 0.000 0.623 157 A CB -1.117 17.780 19.000 -0.173 0.000 0.818 157 A HN 1.011 nan 8.150 nan 0.000 0.443 158 Q N -0.394 119.373 119.800 -0.055 0.000 2.112 158 Q HA -0.287 4.053 4.340 -0.001 0.000 0.206 158 Q C 2.053 178.030 176.000 -0.038 0.000 0.987 158 Q CA 2.149 57.788 55.803 -0.273 0.000 0.858 158 Q CB -0.193 28.128 28.738 -0.694 0.000 0.905 158 Q HN 0.819 nan 8.270 nan 0.000 0.420 159 E N -0.190 119.963 120.200 -0.079 0.000 2.072 159 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 159 E C 2.073 178.640 176.600 -0.056 0.000 0.985 159 E CA 1.022 57.282 56.400 -0.234 0.000 0.801 159 E CB -0.054 29.290 29.700 -0.594 0.000 0.750 159 E HN 0.449 nan 8.360 nan 0.000 0.452 160 L N 0.692 121.931 121.223 0.026 0.000 2.044 160 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 160 L C 2.493 179.556 176.870 0.321 0.000 1.075 160 L CA 1.177 56.111 54.840 0.156 0.000 0.747 160 L CB -0.497 41.688 42.059 0.209 0.000 0.903 160 L HN 0.185 nan 8.230 nan 0.000 0.435 161 D N -0.317 120.361 120.400 0.463 0.000 2.092 161 D HA -0.288 4.351 4.640 -0.001 0.000 0.193 161 D C 2.051 178.619 176.300 0.447 0.000 0.994 161 D CA 1.521 55.871 54.000 0.583 0.000 0.828 161 D CB -0.160 41.107 40.800 0.778 0.000 0.963 161 D HN 0.310 nan 8.370 nan 0.000 0.450 162 Y N 0.516 121.070 120.300 0.423 0.000 2.097 162 Y HA -0.197 4.352 4.550 -0.001 0.000 0.282 162 Y C 2.004 178.165 175.900 0.435 0.000 1.152 162 Y CA 1.323 59.745 58.100 0.537 0.000 1.136 162 Y CB -0.592 38.147 38.460 0.464 0.000 0.975 162 Y HN -0.017 nan 8.280 nan 0.000 0.498 163 L N 0.063 121.391 121.223 0.175 0.000 2.187 163 L HA -0.192 4.147 4.340 -0.001 0.000 0.213 163 L C 2.363 179.358 176.870 0.208 0.000 1.100 163 L CA 2.200 57.115 54.840 0.126 0.000 0.765 163 L CB -1.494 40.681 42.059 0.193 0.000 0.904 163 L HN 0.331 nan 8.230 nan 0.000 0.437 164 T N -1.311 113.370 114.554 0.213 0.000 2.814 164 T HA -0.061 4.288 4.350 -0.001 0.000 0.254 164 T C 2.000 176.833 174.700 0.221 0.000 1.037 164 T CA 0.739 62.989 62.100 0.251 0.000 1.143 164 T CB 0.010 68.953 68.868 0.124 0.000 0.866 164 T HN 0.258 nan 8.240 nan 0.000 0.431 165 R N 0.227 120.782 120.500 0.091 0.000 2.120 165 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 165 R C 2.363 178.708 176.300 0.075 0.000 1.123 165 R CA 1.402 57.488 56.100 -0.023 0.000 0.975 165 R CB -0.508 29.595 30.300 -0.329 0.000 0.866 165 R HN 0.469 nan 8.270 nan 0.000 0.446 166 H N 0.528 119.587 119.070 -0.019 0.000 2.265 166 H HA -0.246 4.310 4.556 -0.001 0.000 0.295 166 H C 1.878 177.211 175.328 0.009 0.000 1.084 166 H CA 2.113 58.137 56.048 -0.040 0.000 1.261 166 H CB -0.617 28.975 29.762 -0.284 0.000 1.360 166 H HN 0.246 nan 8.280 nan 0.000 0.487 167 Y N 0.593 120.737 120.300 -0.261 0.000 2.128 167 Y HA -0.205 4.344 4.550 -0.001 0.000 0.284 167 Y C 2.447 178.111 175.900 -0.393 0.000 1.154 167 Y CA 1.902 59.728 58.100 -0.458 0.000 1.149 167 Y CB -0.580 37.469 38.460 -0.684 0.000 0.976 167 Y HN 0.251 nan 8.280 nan 0.000 0.505 168 L N -1.204 120.040 121.223 0.035 0.000 2.043 168 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 168 L C 2.402 179.208 176.870 -0.108 0.000 1.075 168 L CA 1.372 56.206 54.840 -0.010 0.000 0.752 168 L CB -0.969 41.083 42.059 -0.012 0.000 0.891 168 L HN 0.145 nan 8.230 nan 0.000 0.432 169 V N 0.244 120.098 119.914 -0.099 0.000 2.255 169 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 169 V C 2.480 178.516 176.094 -0.097 0.000 1.051 169 V CA 1.984 64.255 62.300 -0.048 0.000 1.018 169 V CB -0.532 31.352 31.823 0.102 0.000 0.641 169 V HN 0.492 nan 8.190 nan 0.000 0.445 170 K N 0.074 120.347 120.400 -0.211 0.000 2.217 170 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 170 K C 1.574 178.000 176.600 -0.289 0.000 1.051 170 K CA 1.273 57.413 56.287 -0.245 0.000 0.952 170 K CB -0.212 32.085 32.500 -0.339 0.000 0.736 170 K HN 0.507 nan 8.250 nan 0.000 0.453 171 N N 0.139 118.601 118.700 -0.397 0.000 2.368 171 N HA 0.026 4.766 4.740 -0.001 0.000 0.178 171 N C 1.036 176.442 175.510 -0.174 0.000 1.076 171 N CA 0.394 53.225 53.050 -0.365 0.000 0.889 171 N CB 0.547 38.630 38.487 -0.673 0.000 1.040 171 N HN 0.011 nan 8.380 nan 0.000 0.463 172 K N 0.861 121.198 120.400 -0.105 0.000 2.402 172 K HA 0.160 4.480 4.320 -0.001 0.000 0.204 172 K C -0.132 176.488 176.600 0.033 0.000 1.056 172 K CA -0.059 56.238 56.287 0.016 0.000 1.069 172 K CB 0.843 33.405 32.500 0.103 0.000 0.888 172 K HN -0.149 nan 8.250 nan 0.000 0.546 173 K N 0.884 121.270 120.400 -0.023 0.000 3.035 173 K HA -0.201 4.119 4.320 -0.001 0.000 0.262 173 K C 1.055 177.655 176.600 0.001 0.000 1.024 173 K CA 0.299 56.577 56.287 -0.015 0.000 0.748 173 K CB -2.280 30.198 32.500 -0.037 0.000 1.247 173 K HN 0.186 nan 8.250 nan 0.000 0.482 174 L N -0.312 120.913 121.223 0.004 0.000 1.997 174 L HA -0.166 4.174 4.340 -0.001 0.000 0.216 174 L C 0.475 177.239 176.870 -0.177 0.000 1.074 174 L CA 1.913 56.710 54.840 -0.073 0.000 0.763 174 L CB -0.126 41.715 42.059 -0.363 0.000 0.890 174 L HN 0.264 nan 8.230 nan 0.000 0.434 175 Y N 0.031 120.392 120.300 0.101 0.000 2.376 175 Y HA 0.598 5.148 4.550 -0.001 0.000 0.340 175 Y C 0.209 176.152 175.900 0.072 0.000 0.965 175 Y CA -1.479 56.666 58.100 0.075 0.000 1.078 175 Y CB 1.177 39.689 38.460 0.087 0.000 1.193 175 Y HN 0.187 nan 8.280 nan 0.000 0.452 176 E N 1.299 121.635 120.200 0.226 0.000 2.370 176 E HA 0.247 4.596 4.350 -0.001 0.000 0.259 176 E C 0.087 176.795 176.600 0.179 0.000 0.947 176 E CA -0.848 55.658 56.400 0.176 0.000 0.809 176 E CB 1.478 31.252 29.700 0.123 0.000 1.300 176 E HN 0.496 nan 8.360 nan 0.000 0.419 177 F N 1.877 121.870 119.950 0.072 0.000 2.095 177 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 177 F C 1.360 177.196 175.800 0.060 0.000 1.104 177 F CA 2.355 60.392 58.000 0.061 0.000 1.232 177 F CB -0.035 38.990 39.000 0.042 0.000 0.987 177 F HN 0.410 nan 8.300 nan 0.000 0.475 178 N N -1.270 117.450 118.700 0.034 0.000 2.428 178 N HA 0.121 4.860 4.740 -0.001 0.000 0.181 178 N C 0.495 176.002 175.510 -0.006 0.000 1.028 178 N CA 0.727 53.742 53.050 -0.058 0.000 0.877 178 N CB -0.181 38.347 38.487 0.068 0.000 1.064 178 N HN 0.290 nan 8.380 nan 0.000 0.434 179 N N -1.672 117.061 118.700 0.056 0.000 3.643 179 N HA 0.492 5.232 4.740 -0.001 0.000 0.336 179 N C -1.802 173.772 175.510 0.106 0.000 1.559 179 N CA -0.619 52.482 53.050 0.086 0.000 0.644 179 N CB 1.330 39.857 38.487 0.067 0.000 2.909 179 N HN 0.031 nan 8.380 nan 0.000 0.592 180 S N -1.321 114.431 115.700 0.088 0.000 2.556 180 S HA 0.560 5.029 4.470 -0.001 0.000 0.271 180 S C -2.542 172.022 174.600 -0.061 0.000 1.135 180 S CA -1.299 56.937 58.200 0.061 0.000 0.858 180 S CB 1.685 64.983 63.200 0.164 0.000 1.114 180 S HN 0.326 nan 8.310 nan 0.000 0.468 181 P HA 0.186 nan 4.420 nan 0.000 0.241 181 P C -1.065 175.904 177.300 -0.552 0.000 1.191 181 P CA 0.689 63.510 63.100 -0.464 0.000 0.771 181 P CB -0.087 31.171 31.700 -0.737 0.000 0.929 182 Y N -1.202 119.113 120.300 0.024 0.000 2.393 182 Y HA 0.302 4.852 4.550 -0.001 0.000 0.341 182 Y C 1.620 177.554 175.900 0.056 0.000 0.988 182 Y CA -1.009 57.109 58.100 0.030 0.000 1.078 182 Y CB 1.188 39.654 38.460 0.010 0.000 1.203 182 Y HN -0.292 nan 8.280 nan 0.000 0.453 183 E N 1.387 121.714 120.200 0.211 0.000 2.046 183 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 183 E C 0.273 176.976 176.600 0.171 0.000 0.982 183 E CA 1.442 57.936 56.400 0.157 0.000 0.800 183 E CB 0.211 29.984 29.700 0.121 0.000 0.756 183 E HN 0.744 nan 8.360 nan 0.000 0.449 184 T N -3.576 111.082 114.554 0.174 0.000 2.865 184 T HA 0.808 5.157 4.350 -0.001 0.000 0.294 184 T C -0.047 174.745 174.700 0.153 0.000 1.119 184 T CA -0.559 61.641 62.100 0.166 0.000 1.007 184 T CB 1.893 70.841 68.868 0.134 0.000 1.225 184 T HN 0.225 nan 8.240 nan 0.000 0.515 185 G N 0.302 109.211 108.800 0.181 0.000 2.473 185 G HA2 0.569 4.528 3.960 -0.001 0.000 0.298 185 G HA3 0.569 4.528 3.960 -0.001 0.000 0.298 185 G C -1.968 173.089 174.900 0.261 0.000 1.575 185 G CA -0.727 44.452 45.100 0.131 0.000 0.846 185 G HN 1.560 nan 8.290 nan 0.000 0.585 186 Y N -0.395 119.947 120.300 0.070 0.000 2.558 186 Y HA 0.779 5.328 4.550 -0.001 0.000 0.333 186 Y C -1.434 174.529 175.900 0.105 0.000 1.125 186 Y CA -1.740 56.440 58.100 0.133 0.000 1.039 186 Y CB 1.429 39.913 38.460 0.041 0.000 1.331 186 Y HN 0.721 nan 8.280 nan 0.000 0.456 187 I N 3.941 124.605 120.570 0.157 0.000 2.354 187 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 187 I C -0.988 175.015 176.117 -0.188 0.000 0.989 187 I CA -0.866 60.346 61.300 -0.147 0.000 1.188 187 I CB 1.060 38.930 38.000 -0.217 0.000 1.342 187 I HN 0.823 nan 8.210 nan 0.000 0.457 188 K N 7.582 127.829 120.400 -0.254 0.000 2.281 188 K HA 0.369 4.688 4.320 -0.001 0.000 0.272 188 K C -1.630 174.691 176.600 -0.464 0.000 1.048 188 K CA -0.538 55.654 56.287 -0.160 0.000 0.898 188 K CB 0.683 33.257 32.500 0.125 0.000 1.128 188 K HN 0.433 nan 8.250 nan 0.000 0.460 189 F N 6.015 125.713 119.950 -0.419 0.000 2.371 189 F HA 0.357 4.883 4.527 -0.001 0.000 0.363 189 F C 0.156 175.709 175.800 -0.412 0.000 1.122 189 F CA -0.597 57.046 58.000 -0.595 0.000 1.129 189 F CB 0.597 38.803 39.000 -1.323 0.000 1.173 189 F HN 0.234 nan 8.300 nan 0.000 0.489 190 I N 3.798 124.357 120.570 -0.017 0.000 2.355 190 I HA 0.259 4.429 4.170 -0.001 0.000 0.288 190 I C 0.713 176.885 176.117 0.093 0.000 0.999 190 I CA -0.451 60.883 61.300 0.056 0.000 1.163 190 I CB 1.580 39.605 38.000 0.041 0.000 1.316 190 I HN 0.618 nan 8.210 nan 0.000 0.454 191 E N 4.263 124.548 120.200 0.142 0.000 2.033 191 E HA 0.026 4.376 4.350 -0.001 0.000 0.197 191 E C 0.550 177.197 176.600 0.079 0.000 0.955 191 E CA 0.873 57.346 56.400 0.122 0.000 0.855 191 E CB 0.269 30.060 29.700 0.151 0.000 0.841 191 E HN 0.656 nan 8.360 nan 0.000 0.476 192 N N -0.039 118.706 118.700 0.075 0.000 2.514 192 N HA -0.048 4.691 4.740 -0.001 0.000 0.232 192 N C 1.598 177.138 175.510 0.050 0.000 1.107 192 N CA 0.135 53.216 53.050 0.051 0.000 1.174 192 N CB -0.234 38.279 38.487 0.043 0.000 1.545 192 N HN 0.025 nan 8.380 nan 0.000 0.591 193 E N 1.379 121.608 120.200 0.049 0.000 2.372 193 E HA 0.029 4.378 4.350 -0.001 0.000 0.201 193 E C -0.401 176.235 176.600 0.061 0.000 0.938 193 E CA -0.013 56.414 56.400 0.044 0.000 0.944 193 E CB 0.102 29.821 29.700 0.032 0.000 0.937 193 E HN 0.402 nan 8.360 nan 0.000 0.495 194 N N 1.412 120.158 118.700 0.076 0.000 2.530 194 N HA 0.073 4.812 4.740 -0.001 0.000 0.273 194 N C -0.485 175.127 175.510 0.169 0.000 1.173 194 N CA 0.012 53.125 53.050 0.105 0.000 0.967 194 N CB 1.327 39.869 38.487 0.091 0.000 1.109 194 N HN -0.050 nan 8.380 nan 0.000 0.453 195 S N -0.361 115.467 115.700 0.214 0.000 2.550 195 S HA 0.762 5.232 4.470 -0.001 0.000 0.270 195 S C -1.015 173.809 174.600 0.373 0.000 1.145 195 S CA -1.033 57.328 58.200 0.268 0.000 0.852 195 S CB 0.930 64.221 63.200 0.151 0.000 1.119 195 S HN 0.600 nan 8.310 nan 0.000 0.465 196 F N -1.134 118.867 119.950 0.086 0.000 2.626 196 F HA 0.951 5.477 4.527 -0.001 0.000 0.311 196 F C -1.151 174.690 175.800 0.068 0.000 1.088 196 F CA -1.454 56.526 58.000 -0.033 0.000 0.949 196 F CB 0.875 39.777 39.000 -0.163 0.000 1.322 196 F HN 0.927 nan 8.300 nan 0.000 0.461 197 W N 0.736 122.019 121.300 -0.028 0.000 3.031 197 W HA 0.738 5.398 4.660 -0.001 0.000 0.337 197 W C -2.696 173.798 176.519 -0.041 0.000 1.187 197 W CA -1.299 56.006 57.345 -0.066 0.000 1.166 197 W CB 1.049 30.557 29.460 0.080 0.000 1.437 197 W HN 0.584 nan 8.180 nan 0.000 0.551 198 Y N 1.356 122.013 120.300 0.594 0.000 2.425 198 Y HA 0.190 4.739 4.550 -0.001 0.000 0.344 198 Y C -0.007 176.240 175.900 0.578 0.000 0.969 198 Y CA -1.382 56.985 58.100 0.445 0.000 1.052 198 Y CB 1.343 40.041 38.460 0.397 0.000 1.215 198 Y HN 0.294 nan 8.280 nan 0.000 0.451 199 D N 3.020 123.833 120.400 0.688 0.000 2.339 199 D HA 0.135 4.775 4.640 -0.001 0.000 0.256 199 D C 0.544 177.160 176.300 0.526 0.000 1.214 199 D CA 0.246 54.581 54.000 0.558 0.000 0.877 199 D CB 0.906 41.944 40.800 0.397 0.000 1.111 199 D HN 0.611 nan 8.370 nan 0.000 0.478 200 M N 2.437 122.313 119.600 0.460 0.000 2.506 200 M HA 0.031 4.511 4.480 -0.001 0.000 0.260 200 M C 0.430 176.969 176.300 0.398 0.000 1.104 200 M CA 0.514 56.080 55.300 0.445 0.000 1.112 200 M CB 0.124 32.910 32.600 0.311 0.000 1.401 200 M HN 0.252 nan 8.290 nan 0.000 0.473 201 M N 1.698 121.510 119.600 0.353 0.000 2.342 201 M HA 0.371 4.851 4.480 -0.001 0.000 0.332 201 M C -2.235 174.169 176.300 0.172 0.000 1.166 201 M CA -2.830 52.603 55.300 0.221 0.000 1.086 201 M CB 0.098 32.844 32.600 0.243 0.000 1.541 201 M HN -0.182 nan 8.290 nan 0.000 0.462 202 P HA 0.274 nan 4.420 nan 0.000 0.276 202 P C -0.893 176.118 177.300 -0.481 0.000 1.244 202 P CA -0.407 62.439 63.100 -0.424 0.000 0.801 202 P CB 0.539 31.500 31.700 -1.232 0.000 1.006 203 A N 3.389 125.951 122.820 -0.428 0.000 2.448 203 A HA 0.353 4.672 4.320 -0.001 0.000 0.239 203 A C -2.025 175.472 177.584 -0.144 0.000 1.080 203 A CA -1.005 50.704 52.037 -0.547 0.000 0.779 203 A CB -1.664 17.227 19.000 -0.181 0.000 1.026 203 A HN 0.429 nan 8.150 nan 0.000 0.499 204 P HA 0.437 nan 4.420 nan 0.000 0.268 204 P C 0.595 177.997 177.300 0.169 0.000 1.208 204 P CA 1.525 64.690 63.100 0.109 0.000 0.777 204 P CB 0.636 32.384 31.700 0.080 0.000 0.875 205 G N 1.767 110.664 108.800 0.162 0.000 2.316 205 G HA2 0.011 3.970 3.960 -0.001 0.000 0.349 205 G HA3 0.011 3.970 3.960 -0.001 0.000 0.349 205 G C -0.857 174.038 174.900 -0.008 0.000 1.274 205 G CA 0.005 45.165 45.100 0.101 0.000 1.018 205 G HN 0.521 nan 8.290 nan 0.000 0.486 206 D N -0.239 120.138 120.400 -0.040 0.000 2.440 206 D HA 0.188 4.827 4.640 -0.001 0.000 0.216 206 D C 0.508 176.754 176.300 -0.091 0.000 1.150 206 D CA 0.380 54.280 54.000 -0.168 0.000 0.832 206 D CB 0.090 40.829 40.800 -0.102 0.000 0.992 206 D HN 0.862 nan 8.370 nan 0.000 0.502 207 K N -0.284 120.187 120.400 0.118 0.000 2.525 207 K HA 0.430 4.750 4.320 -0.001 0.000 0.254 207 K C -1.750 175.137 176.600 0.479 0.000 0.934 207 K CA -0.961 55.471 56.287 0.242 0.000 0.802 207 K CB 1.632 34.221 32.500 0.149 0.000 1.295 207 K HN -0.119 nan 8.250 nan 0.000 0.433 208 F N 2.773 122.902 119.950 0.298 0.000 2.411 208 F HA 0.279 4.805 4.527 -0.001 0.000 0.352 208 F C -0.621 175.224 175.800 0.075 0.000 1.123 208 F CA -1.024 57.059 58.000 0.138 0.000 1.044 208 F CB 1.328 40.352 39.000 0.039 0.000 1.135 208 F HN 0.635 nan 8.300 nan 0.000 0.461 209 D N 5.718 125.813 120.400 -0.508 0.000 2.428 209 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 209 D C 0.659 176.451 176.300 -0.847 0.000 1.123 209 D CA 0.105 53.818 54.000 -0.478 0.000 0.869 209 D CB 1.185 41.836 40.800 -0.249 0.000 1.032 209 D HN 0.770 nan 8.370 nan 0.000 0.506 210 Q N 1.371 120.720 119.800 -0.753 0.000 2.124 210 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 210 Q C 1.806 177.480 176.000 -0.544 0.000 0.977 210 Q CA 1.007 56.447 55.803 -0.604 0.000 0.850 210 Q CB 0.087 28.686 28.738 -0.232 0.000 0.901 210 Q HN 0.367 nan 8.270 nan 0.000 0.429 211 S N 0.692 115.981 115.700 -0.684 0.000 2.368 211 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 211 S C 1.905 176.286 174.600 -0.365 0.000 1.030 211 S CA 1.320 59.030 58.200 -0.816 0.000 0.999 211 S CB -0.039 62.797 63.200 -0.607 0.000 0.844 211 S HN 0.255 nan 8.310 nan 0.000 0.459 212 K N -0.966 119.249 120.400 -0.308 0.000 2.103 212 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 212 K C 2.050 178.496 176.600 -0.257 0.000 1.052 212 K CA 1.290 57.433 56.287 -0.239 0.000 0.945 212 K CB -0.400 31.997 32.500 -0.172 0.000 0.722 212 K HN 0.531 nan 8.250 nan 0.000 0.443 213 Y N 1.308 121.390 120.300 -0.363 0.000 2.089 213 Y HA -0.229 4.321 4.550 -0.001 0.000 0.282 213 Y C 1.807 177.522 175.900 -0.308 0.000 1.139 213 Y CA 1.325 59.269 58.100 -0.261 0.000 1.123 213 Y CB -0.264 38.098 38.460 -0.162 0.000 0.980 213 Y HN -0.012 nan 8.280 nan 0.000 0.493 214 L N 0.451 121.591 121.223 -0.139 0.000 2.261 214 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 214 L C 2.443 179.001 176.870 -0.521 0.000 1.114 214 L CA 1.641 56.417 54.840 -0.107 0.000 0.777 214 L CB -1.522 40.730 42.059 0.321 0.000 0.910 214 L HN 0.481 nan 8.230 nan 0.000 0.440 215 M N -0.410 118.633 119.600 -0.927 0.000 2.435 215 M HA -0.238 4.242 4.480 -0.001 0.000 0.262 215 M C 2.020 177.869 176.300 -0.751 0.000 1.065 215 M CA 1.244 55.716 55.300 -1.380 0.000 1.076 215 M CB -0.058 32.002 32.600 -0.899 0.000 1.403 215 M HN 0.389 nan 8.290 nan 0.000 0.454 216 M N -1.951 117.229 119.600 -0.700 0.000 2.630 216 M HA -0.095 4.385 4.480 -0.001 0.000 0.254 216 M C 0.062 176.082 176.300 -0.466 0.000 1.092 216 M CA 1.284 56.215 55.300 -0.615 0.000 1.087 216 M CB -0.531 31.549 32.600 -0.868 0.000 1.453 216 M HN 0.122 nan 8.290 nan 0.000 0.509 217 Y N 1.357 121.500 120.300 -0.261 0.000 2.458 217 Y HA 0.154 4.704 4.550 -0.001 0.000 0.256 217 Y C 1.796 177.707 175.900 0.018 0.000 1.159 217 Y CA -0.386 57.661 58.100 -0.089 0.000 1.261 217 Y CB -0.725 37.727 38.460 -0.014 0.000 1.119 217 Y HN 0.510 nan 8.280 nan 0.000 0.524 218 N N 0.223 118.993 118.700 0.116 0.000 2.520 218 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 218 N C 0.842 176.484 175.510 0.221 0.000 1.068 218 N CA 1.462 54.639 53.050 0.212 0.000 0.911 218 N CB -0.537 38.059 38.487 0.181 0.000 0.961 218 N HN 0.425 nan 8.380 nan 0.000 0.446 219 D N -0.638 119.848 120.400 0.143 0.000 2.348 219 D HA -0.136 4.503 4.640 -0.001 0.000 0.216 219 D C 0.249 176.635 176.300 0.142 0.000 0.970 219 D CA 0.137 54.207 54.000 0.117 0.000 0.889 219 D CB -0.803 40.027 40.800 0.050 0.000 0.912 219 D HN 0.158 nan 8.370 nan 0.000 0.524 220 N N -0.017 118.792 118.700 0.182 0.000 2.735 220 N HA -0.249 4.491 4.740 -0.001 0.000 0.248 220 N C -0.786 174.777 175.510 0.088 0.000 1.083 220 N CA 0.767 53.910 53.050 0.155 0.000 0.703 220 N CB -1.371 37.237 38.487 0.202 0.000 1.005 220 N HN 0.345 nan 8.380 nan 0.000 0.550 221 K N 0.767 121.208 120.400 0.068 0.000 2.453 221 K HA 0.089 4.408 4.320 -0.001 0.000 0.280 221 K C 0.446 177.043 176.600 -0.005 0.000 1.045 221 K CA 0.579 56.859 56.287 -0.013 0.000 1.059 221 K CB 0.141 32.600 32.500 -0.068 0.000 0.901 221 K HN 0.331 nan 8.250 nan 0.000 0.475 222 M N 3.127 122.716 119.600 -0.017 0.000 2.613 222 M HA 0.539 5.018 4.480 -0.001 0.000 0.301 222 M C -0.919 175.386 176.300 0.008 0.000 1.205 222 M CA -1.195 54.106 55.300 0.002 0.000 0.950 222 M CB 1.948 34.560 32.600 0.020 0.000 1.585 222 M HN 0.382 nan 8.290 nan 0.000 0.490 223 V N 0.108 120.039 119.914 0.028 0.000 3.048 223 V HA 0.243 4.362 4.120 -0.001 0.000 0.303 223 V C -1.634 174.483 176.094 0.038 0.000 1.214 223 V CA -0.807 61.532 62.300 0.065 0.000 0.984 223 V CB 2.459 34.357 31.823 0.125 0.000 1.054 223 V HN 0.795 nan 8.190 nan 0.000 0.430 224 D N 2.782 123.208 120.400 0.043 0.000 2.339 224 D HA 0.138 4.778 4.640 -0.001 0.000 0.256 224 D C 1.360 177.672 176.300 0.019 0.000 1.214 224 D CA 0.751 54.764 54.000 0.023 0.000 0.877 224 D CB 1.847 42.662 40.800 0.024 0.000 1.111 224 D HN 0.747 nan 8.370 nan 0.000 0.478 225 S N 3.313 119.011 115.700 -0.003 0.000 2.465 225 S HA -0.233 4.236 4.470 -0.001 0.000 0.241 225 S C 1.447 176.042 174.600 -0.008 0.000 1.000 225 S CA 1.012 59.203 58.200 -0.015 0.000 0.964 225 S CB -0.145 63.027 63.200 -0.047 0.000 0.763 225 S HN 0.688 nan 8.310 nan 0.000 0.512 226 K N 0.425 120.824 120.400 -0.002 0.000 2.308 226 K HA 0.174 4.493 4.320 -0.001 0.000 0.197 226 K C -0.126 176.480 176.600 0.010 0.000 1.049 226 K CA 0.523 56.810 56.287 0.000 0.000 0.991 226 K CB 0.083 32.582 32.500 -0.001 0.000 0.836 226 K HN 0.119 nan 8.250 nan 0.000 0.500 227 D N 2.631 123.043 120.400 0.020 0.000 2.894 227 D HA 0.091 4.731 4.640 -0.001 0.000 0.248 227 D C -0.630 175.699 176.300 0.048 0.000 1.291 227 D CA -0.063 53.956 54.000 0.031 0.000 0.840 227 D CB 1.125 41.946 40.800 0.036 0.000 1.044 227 D HN 0.163 nan 8.370 nan 0.000 0.484 228 V N -1.505 118.433 119.914 0.039 0.000 2.577 228 V HA 0.572 4.692 4.120 -0.001 0.000 0.303 228 V C -0.611 175.498 176.094 0.024 0.000 1.042 228 V CA -1.164 61.168 62.300 0.055 0.000 0.872 228 V CB 2.157 34.027 31.823 0.079 0.000 0.998 228 V HN 0.059 nan 8.190 nan 0.000 0.423 229 K N 5.091 125.502 120.400 0.019 0.000 2.507 229 K HA 0.705 5.025 4.320 -0.001 0.000 0.253 229 K C -1.151 175.417 176.600 -0.053 0.000 0.969 229 K CA -0.645 55.629 56.287 -0.021 0.000 0.908 229 K CB 2.010 34.505 32.500 -0.009 0.000 1.127 229 K HN 0.697 nan 8.250 nan 0.000 0.437 230 I N 2.721 123.227 120.570 -0.108 0.000 2.395 230 I HA 0.142 4.311 4.170 -0.001 0.000 0.289 230 I C -0.222 175.753 176.117 -0.235 0.000 1.023 230 I CA -0.314 60.861 61.300 -0.208 0.000 1.350 230 I CB 1.093 38.959 38.000 -0.222 0.000 1.409 230 I HN 0.625 nan 8.210 nan 0.000 0.507 231 E N 5.589 125.646 120.200 -0.237 0.000 2.260 231 E HA 0.424 4.773 4.350 -0.001 0.000 0.266 231 E C -1.416 175.019 176.600 -0.275 0.000 0.887 231 E CA -0.631 55.665 56.400 -0.174 0.000 0.777 231 E CB 2.792 32.520 29.700 0.047 0.000 1.205 231 E HN 0.236 nan 8.360 nan 0.000 0.414 232 V N 3.571 123.263 119.914 -0.370 0.000 2.398 232 V HA 0.302 4.422 4.120 -0.001 0.000 0.286 232 V C -1.061 174.729 176.094 -0.508 0.000 1.026 232 V CA -0.668 61.400 62.300 -0.386 0.000 0.868 232 V CB 0.328 31.970 31.823 -0.302 0.000 0.982 232 V HN 0.587 nan 8.190 nan 0.000 0.443 233 Y N 5.469 125.438 120.300 -0.551 0.000 2.334 233 Y HA 0.688 5.237 4.550 -0.001 0.000 0.336 233 Y C -0.064 175.614 175.900 -0.370 0.000 0.960 233 Y CA -0.561 57.251 58.100 -0.480 0.000 1.164 233 Y CB 1.375 39.366 38.460 -0.782 0.000 1.155 233 Y HN 0.437 nan 8.280 nan 0.000 0.478 234 L N 2.993 124.120 121.223 -0.160 0.000 2.362 234 L HA 0.697 5.037 4.340 -0.001 0.000 0.271 234 L C -0.355 176.484 176.870 -0.052 0.000 1.002 234 L CA -0.820 53.892 54.840 -0.213 0.000 0.818 234 L CB 2.302 43.973 42.059 -0.647 0.000 1.298 234 L HN 0.455 nan 8.230 nan 0.000 0.420 235 T N 0.166 114.757 114.554 0.060 0.000 2.779 235 T HA 0.387 4.737 4.350 -0.001 0.000 0.280 235 T C 0.193 175.046 174.700 0.255 0.000 0.987 235 T CA -0.627 61.554 62.100 0.134 0.000 0.966 235 T CB 1.363 70.301 68.868 0.117 0.000 0.933 235 T HN 0.726 nan 8.240 nan 0.000 0.442 236 T N 1.454 116.156 114.554 0.247 0.000 2.828 236 T HA 0.385 4.734 4.350 -0.001 0.000 0.290 236 T C 0.111 174.879 174.700 0.114 0.000 1.019 236 T CA -0.995 61.247 62.100 0.237 0.000 1.031 236 T CB 0.479 69.448 68.868 0.170 0.000 1.001 236 T HN 0.173 nan 8.240 nan 0.000 0.531 237 K N 1.826 122.252 120.400 0.043 0.000 2.298 237 K HA 0.190 4.510 4.320 -0.001 0.000 0.280 237 K C 0.103 176.716 176.600 0.022 0.000 1.032 237 K CA -0.235 56.067 56.287 0.025 0.000 0.958 237 K CB 0.932 33.425 32.500 -0.012 0.000 0.978 237 K HN 0.634 nan 8.250 nan 0.000 0.472 238 K N 3.229 123.646 120.400 0.027 0.000 2.142 238 K HA 0.069 4.388 4.320 -0.001 0.000 0.250 238 K C 0.424 177.032 176.600 0.013 0.000 1.148 238 K CA -0.106 56.194 56.287 0.022 0.000 1.040 238 K CB 0.566 33.081 32.500 0.026 0.000 1.569 238 K HN 0.375 nan 8.250 nan 0.000 0.361 239 K N 0.000 120.404 120.400 0.006 0.000 2.780 239 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 239 K CA 0.000 56.288 56.287 0.002 0.000 0.838 239 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543