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 2v48_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N 0.844 115.346 114.554 -0.086 0.000 3.767 2 T HA 0.406 4.756 4.350 0.000 0.000 0.360 2 T C 0.202 174.788 174.700 -0.191 0.000 1.181 2 T CA -0.635 61.394 62.100 -0.119 0.000 1.110 2 T CB 0.774 69.585 68.868 -0.095 0.000 1.201 2 T HN 0.134 nan 8.240 nan 0.000 0.474 3 L N 4.249 125.297 121.223 -0.291 0.000 2.123 3 L HA -0.068 4.272 4.340 0.000 0.000 0.217 3 L C 2.549 179.063 176.870 -0.593 0.000 1.081 3 L CA 2.081 56.566 54.840 -0.592 0.000 0.772 3 L CB -1.407 40.154 42.059 -0.831 0.000 0.890 3 L HN 0.684 nan 8.230 nan 0.000 0.437 4 K N 0.107 120.303 120.400 -0.341 0.000 2.148 4 K HA -0.273 4.047 4.320 0.000 0.000 0.213 4 K C 1.927 178.477 176.600 -0.085 0.000 1.050 4 K CA 2.324 58.518 56.287 -0.154 0.000 0.932 4 K CB -0.148 32.302 32.500 -0.083 0.000 0.717 4 K HN 0.682 nan 8.250 nan 0.000 0.462 5 E N -0.724 119.415 120.200 -0.101 0.000 2.175 5 E HA 0.013 4.363 4.350 0.000 0.000 0.195 5 E C 1.767 178.352 176.600 -0.026 0.000 0.934 5 E CA 0.328 56.708 56.400 -0.034 0.000 0.870 5 E CB -0.310 29.373 29.700 -0.028 0.000 0.838 5 E HN 0.140 nan 8.360 nan 0.000 0.474 6 L N 1.299 122.465 121.223 -0.095 0.000 2.058 6 L HA -0.295 4.045 4.340 0.000 0.000 0.226 6 L C 1.919 178.817 176.870 0.047 0.000 1.089 6 L CA 2.090 56.891 54.840 -0.065 0.000 0.799 6 L CB -0.706 41.265 42.059 -0.148 0.000 0.900 6 L HN 0.172 nan 8.230 nan 0.000 0.442 7 Y N 0.472 120.764 120.300 -0.012 0.000 2.006 7 Y HA -0.221 4.329 4.550 -0.000 0.000 0.266 7 Y C 2.914 178.810 175.900 -0.006 0.000 1.133 7 Y CA 1.275 59.366 58.100 -0.015 0.000 1.098 7 Y CB -1.654 36.804 38.460 -0.004 0.000 0.969 7 Y HN 0.334 nan 8.280 nan 0.000 0.482 8 A N 0.172 123.115 122.820 0.205 0.000 1.985 8 A HA -0.335 3.985 4.320 0.000 0.000 0.223 8 A C 2.098 179.744 177.584 0.105 0.000 1.189 8 A CA 2.393 54.504 52.037 0.123 0.000 0.658 8 A CB -0.958 18.098 19.000 0.094 0.000 0.820 8 A HN 0.669 nan 8.150 nan 0.000 0.464 9 E N -1.214 119.049 120.200 0.105 0.000 2.077 9 E HA -0.124 4.226 4.350 0.000 0.000 0.193 9 E C 2.124 178.846 176.600 0.205 0.000 0.989 9 E CA 1.645 58.133 56.400 0.146 0.000 0.800 9 E CB -0.280 29.492 29.700 0.121 0.000 0.746 9 E HN 0.740 nan 8.360 nan 0.000 0.452 10 T N 0.576 115.162 114.554 0.053 0.000 2.809 10 T HA -0.102 4.248 4.350 0.000 0.000 0.260 10 T C 1.807 176.474 174.700 -0.055 0.000 1.039 10 T CA 0.866 62.915 62.100 -0.085 0.000 1.141 10 T CB -0.201 68.592 68.868 -0.125 0.000 0.869 10 T HN 0.034 nan 8.240 nan 0.000 0.437 11 R N 1.076 121.564 120.500 -0.020 0.000 2.261 11 R HA -0.105 4.235 4.340 0.000 0.000 0.236 11 R C 2.421 178.749 176.300 0.047 0.000 1.141 11 R CA 1.225 57.317 56.100 -0.013 0.000 1.001 11 R CB -0.290 30.054 30.300 0.073 0.000 0.866 11 R HN 0.372 nan 8.270 nan 0.000 0.468 12 S N -0.598 115.162 115.700 0.099 0.000 2.315 12 S HA -0.122 4.348 4.470 0.000 0.000 0.196 12 S C 1.375 176.045 174.600 0.116 0.000 1.045 12 S CA 1.001 59.267 58.200 0.111 0.000 1.055 12 S CB -0.366 62.897 63.200 0.105 0.000 0.963 12 S HN 0.521 nan 8.310 nan 0.000 0.439 13 H N 1.835 120.877 119.070 -0.046 0.000 2.337 13 H HA -0.198 4.358 4.556 0.000 0.000 0.288 13 H C 2.183 177.469 175.328 -0.071 0.000 1.117 13 H CA 2.495 58.514 56.048 -0.049 0.000 1.205 13 H CB -0.920 28.804 29.762 -0.063 0.000 1.353 13 H HN 0.359 nan 8.280 nan 0.000 0.480 14 M N -0.272 119.301 119.600 -0.045 0.000 2.180 14 M HA -0.294 4.186 4.480 0.000 0.000 0.260 14 M C 2.500 178.857 176.300 0.095 0.000 1.071 14 M CA 2.298 57.381 55.300 -0.363 0.000 1.096 14 M CB -0.617 31.259 32.600 -1.208 0.000 1.276 14 M HN 0.258 nan 8.290 nan 0.000 0.426 15 Q N 0.801 120.811 119.800 0.350 0.000 2.152 15 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 15 Q C 1.589 177.744 176.000 0.257 0.000 0.985 15 Q CA 1.895 58.025 55.803 0.545 0.000 0.863 15 Q CB -0.071 28.874 28.738 0.344 0.000 0.904 15 Q HN 0.430 nan 8.270 nan 0.000 0.422 16 K N -0.256 120.237 120.400 0.155 0.000 1.975 16 K HA -0.084 4.236 4.320 0.000 0.000 0.217 16 K C 2.120 178.775 176.600 0.091 0.000 1.037 16 K CA 1.434 57.773 56.287 0.086 0.000 0.971 16 K CB -0.631 31.886 32.500 0.028 0.000 0.749 16 K HN 0.357 nan 8.250 nan 0.000 0.444 17 S N 2.035 117.785 115.700 0.084 0.000 2.444 17 S HA -0.204 4.266 4.470 0.000 0.000 0.244 17 S C 1.952 176.618 174.600 0.111 0.000 1.025 17 S CA 1.495 59.742 58.200 0.078 0.000 0.995 17 S CB -0.717 62.529 63.200 0.077 0.000 0.781 17 S HN 0.346 nan 8.310 nan 0.000 0.496 18 L N 2.034 123.365 121.223 0.181 0.000 1.925 18 L HA -0.014 4.326 4.340 0.000 0.000 0.215 18 L C 2.162 179.097 176.870 0.109 0.000 1.082 18 L CA 2.276 57.245 54.840 0.216 0.000 0.764 18 L CB -1.640 40.641 42.059 0.371 0.000 0.887 18 L HN 0.270 nan 8.230 nan 0.000 0.432 19 E N -0.235 120.018 120.200 0.088 0.000 2.324 19 E HA -0.262 4.088 4.350 0.000 0.000 0.205 19 E C 2.048 178.670 176.600 0.037 0.000 1.031 19 E CA 1.483 57.913 56.400 0.051 0.000 0.836 19 E CB -0.643 29.089 29.700 0.053 0.000 0.742 19 E HN 0.541 nan 8.360 nan 0.000 0.491 20 V N 0.732 120.667 119.914 0.035 0.000 2.392 20 V HA -0.270 3.850 4.120 0.000 0.000 0.249 20 V C 2.143 178.248 176.094 0.018 0.000 1.059 20 V CA 1.453 63.760 62.300 0.011 0.000 1.051 20 V CB -0.419 31.417 31.823 0.021 0.000 0.658 20 V HN 0.231 nan 8.190 nan 0.000 0.455 21 L N 0.151 121.390 121.223 0.027 0.000 1.976 21 L HA -0.160 4.180 4.340 0.000 0.000 0.209 21 L C 2.455 179.296 176.870 -0.049 0.000 1.071 21 L CA 1.915 56.757 54.840 0.004 0.000 0.746 21 L CB -0.981 41.096 42.059 0.031 0.000 0.890 21 L HN 0.377 nan 8.230 nan 0.000 0.432 22 E N -1.253 118.934 120.200 -0.021 0.000 2.170 22 E HA -0.425 3.925 4.350 0.000 0.000 0.229 22 E C 2.029 178.579 176.600 -0.083 0.000 1.074 22 E CA 2.131 58.512 56.400 -0.033 0.000 0.930 22 E CB -0.538 29.167 29.700 0.010 0.000 0.806 22 E HN 0.602 nan 8.360 nan 0.000 0.478 23 H N 1.092 120.045 119.070 -0.195 0.000 2.371 23 H HA -0.159 4.397 4.556 -0.000 0.000 0.292 23 H C 1.904 177.042 175.328 -0.317 0.000 1.066 23 H CA 2.385 58.240 56.048 -0.321 0.000 1.153 23 H CB -0.364 29.210 29.762 -0.313 0.000 1.375 23 H HN 0.150 nan 8.280 nan 0.000 0.558 24 N N 0.112 118.676 118.700 -0.226 0.000 2.228 24 N HA -0.228 4.512 4.740 0.000 0.000 0.199 24 N C 2.012 177.117 175.510 -0.675 0.000 0.985 24 N CA 1.953 54.623 53.050 -0.634 0.000 0.909 24 N CB -0.319 37.595 38.487 -0.954 0.000 1.020 24 N HN 0.433 nan 8.380 nan 0.000 0.472 25 L N 0.220 121.206 121.223 -0.395 0.000 2.130 25 L HA 0.099 4.439 4.340 0.000 0.000 0.200 25 L C 2.496 179.256 176.870 -0.184 0.000 1.075 25 L CA 0.735 55.430 54.840 -0.242 0.000 0.768 25 L CB -0.703 41.275 42.059 -0.135 0.000 0.933 25 L HN 0.004 nan 8.230 nan 0.000 0.451 26 A N 0.626 123.338 122.820 -0.179 0.000 2.194 26 A HA -0.105 4.215 4.320 0.000 0.000 0.220 26 A C 1.714 179.203 177.584 -0.158 0.000 1.162 26 A CA 1.522 53.480 52.037 -0.132 0.000 0.674 26 A CB -1.002 17.944 19.000 -0.090 0.000 0.789 26 A HN 0.490 nan 8.150 nan 0.000 0.470 27 G N -0.545 108.118 108.800 -0.230 0.000 4.125 27 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 27 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 27 G C -0.293 174.542 174.900 -0.108 0.000 1.273 27 G CA -0.293 44.695 45.100 -0.187 0.000 1.095 27 G HN 0.275 nan 8.290 nan 0.000 0.582 28 L N 0.205 121.382 121.223 -0.077 0.000 2.386 28 L HA 0.436 4.776 4.340 0.000 0.000 0.271 28 L C 0.464 177.324 176.870 -0.016 0.000 0.993 28 L CA -1.374 53.450 54.840 -0.028 0.000 0.819 28 L CB 2.418 44.469 42.059 -0.014 0.000 1.294 28 L HN 0.318 nan 8.230 nan 0.000 0.414 29 R N 0.487 120.986 120.500 -0.001 0.000 3.416 29 R HA 0.038 4.378 4.340 0.000 0.000 0.188 29 R C 0.570 176.870 176.300 0.001 0.000 1.727 29 R CA -0.021 56.080 56.100 0.000 0.000 1.165 29 R CB -1.222 29.082 30.300 0.007 0.000 1.277 29 R HN 0.706 nan 8.270 nan 0.000 0.679 30 T N -0.856 113.694 114.554 -0.006 0.000 3.871 30 T HA -0.085 4.265 4.350 0.000 0.000 0.451 30 T C 1.687 176.386 174.700 -0.001 0.000 1.085 30 T CA 0.290 62.387 62.100 -0.005 0.000 1.121 30 T CB -0.166 68.695 68.868 -0.012 0.000 1.364 30 T HN 0.496 nan 8.240 nan 0.000 0.491 31 G N -0.278 108.520 108.800 -0.002 0.000 2.959 31 G HA2 0.039 3.999 3.960 0.000 0.000 0.203 31 G HA3 0.039 3.999 3.960 0.000 0.000 0.203 31 G C 0.978 175.878 174.900 0.000 0.000 1.176 31 G CA 0.379 45.479 45.100 -0.000 0.000 0.860 31 G HN 0.719 nan 8.290 nan 0.000 0.507 32 R N -1.481 119.019 120.500 -0.000 0.000 2.147 32 R HA -0.206 4.134 4.340 0.000 0.000 0.158 32 R C 1.167 177.467 176.300 -0.001 0.000 0.870 32 R CA 1.554 57.655 56.100 0.001 0.000 1.862 32 R CB -2.278 28.024 30.300 0.003 0.000 0.805 32 R HN 0.884 nan 8.270 nan 0.000 0.659 33 A N 2.408 125.227 122.820 -0.002 0.000 3.015 33 A HA 0.546 4.866 4.320 0.000 0.000 0.293 33 A C -0.305 177.274 177.584 -0.007 0.000 1.572 33 A CA 0.016 52.051 52.037 -0.003 0.000 1.274 33 A CB -0.408 18.591 19.000 -0.002 0.000 1.156 33 A HN 0.305 nan 8.150 nan 0.000 0.562 34 N N 1.856 120.551 118.700 -0.010 0.000 2.533 34 N HA 0.388 5.128 4.740 0.000 0.000 0.289 34 N C -2.076 173.423 175.510 -0.018 0.000 1.103 34 N CA -1.251 51.791 53.050 -0.014 0.000 0.877 34 N CB 2.621 41.099 38.487 -0.015 0.000 1.419 34 N HN 0.158 nan 8.380 nan 0.000 0.517 35 P HA -0.017 nan 4.420 nan 0.000 0.221 35 P C 0.823 178.105 177.300 -0.029 0.000 1.155 35 P CA 0.538 63.621 63.100 -0.028 0.000 0.812 35 P CB 0.390 32.072 31.700 -0.030 0.000 0.801 36 A N 0.702 123.508 122.820 -0.023 0.000 1.978 36 A HA -0.161 4.159 4.320 0.000 0.000 0.220 36 A C 2.077 179.658 177.584 -0.005 0.000 1.170 36 A CA 1.329 53.357 52.037 -0.014 0.000 0.636 36 A CB -1.699 17.298 19.000 -0.005 0.000 0.810 36 A HN 0.204 nan 8.150 nan 0.000 0.448 37 L N -1.263 119.948 121.223 -0.019 0.000 2.642 37 L HA 0.021 4.361 4.340 0.000 0.000 0.236 37 L C 1.515 178.372 176.870 -0.022 0.000 1.169 37 L CA 1.353 56.177 54.840 -0.027 0.000 0.851 37 L CB -0.187 41.857 42.059 -0.025 0.000 0.968 37 L HN 0.421 nan 8.230 nan 0.000 0.453 38 L N -1.992 119.220 121.223 -0.017 0.000 2.806 38 L HA 0.087 4.427 4.340 0.000 0.000 0.242 38 L C 1.075 177.933 176.870 -0.020 0.000 1.068 38 L CA -0.095 54.734 54.840 -0.018 0.000 0.923 38 L CB -0.014 42.028 42.059 -0.028 0.000 1.364 38 L HN 0.177 nan 8.230 nan 0.000 0.511 39 L N -2.080 119.114 121.223 -0.049 0.000 3.301 39 L HA 0.046 4.386 4.340 0.000 0.000 0.269 39 L C 1.010 177.765 176.870 -0.191 0.000 1.240 39 L CA 1.323 56.095 54.840 -0.114 0.000 1.038 39 L CB -1.479 40.494 42.059 -0.145 0.000 1.406 39 L HN 0.218 nan 8.230 nan 0.000 0.409 40 H N -1.240 117.805 119.070 -0.042 0.000 1.874 40 H HA 0.335 4.891 4.556 0.000 0.000 0.163 40 H C 0.409 175.746 175.328 0.014 0.000 0.956 40 H CA -0.360 55.678 56.048 -0.016 0.000 0.967 40 H CB 0.218 29.911 29.762 -0.115 0.000 0.950 40 H HN 0.226 nan 8.280 nan 0.000 0.345 41 L N 3.700 124.995 121.223 0.120 0.000 2.837 41 L HA -0.176 4.164 4.340 0.000 0.000 0.300 41 L C 0.655 177.586 176.870 0.102 0.000 1.211 41 L CA 1.075 55.967 54.840 0.086 0.000 0.890 41 L CB -0.147 41.936 42.059 0.039 0.000 1.200 41 L HN 0.007 nan 8.230 nan 0.000 0.492 42 K N 2.868 123.348 120.400 0.133 0.000 2.339 42 K HA 0.319 4.639 4.320 0.000 0.000 0.286 42 K C -0.576 176.077 176.600 0.090 0.000 1.050 42 K CA -0.580 55.789 56.287 0.138 0.000 0.956 42 K CB 0.772 33.387 32.500 0.192 0.000 0.990 42 K HN 0.314 nan 8.250 nan 0.000 0.475 43 V N 3.017 122.960 119.914 0.047 0.000 2.498 43 V HA 0.014 4.134 4.120 0.000 0.000 0.279 43 V C 0.965 177.017 176.094 -0.070 0.000 1.048 43 V CA -0.326 61.969 62.300 -0.008 0.000 0.967 43 V CB 1.177 32.982 31.823 -0.030 0.000 0.988 43 V HN 0.750 nan 8.190 nan 0.000 0.473 44 E N 3.801 123.912 120.200 -0.149 0.000 2.351 44 E HA 0.044 4.394 4.350 0.000 0.000 0.236 44 E C -1.020 175.543 176.600 -0.063 0.000 1.341 44 E CA -0.289 55.926 56.400 -0.308 0.000 1.579 44 E CB -0.067 29.450 29.700 -0.304 0.000 1.393 44 E HN 0.685 nan 8.360 nan 0.000 0.438 45 Y N -0.039 120.171 120.300 -0.150 0.000 2.331 45 Y HA 0.158 4.708 4.550 -0.000 0.000 0.338 45 Y C -0.350 175.530 175.900 -0.032 0.000 0.976 45 Y CA -0.407 57.607 58.100 -0.144 0.000 1.137 45 Y CB 0.348 38.659 38.460 -0.249 0.000 1.172 45 Y HN 0.250 nan 8.280 nan 0.000 0.478 46 Y N 4.190 124.278 120.300 -0.354 0.000 4.333 46 Y HA -0.266 4.284 4.550 0.000 0.000 0.243 46 Y C 1.529 177.351 175.900 -0.130 0.000 1.191 46 Y CA 0.135 58.043 58.100 -0.320 0.000 2.085 46 Y CB -1.174 37.076 38.460 -0.351 0.000 1.627 46 Y HN 1.128 nan 8.280 nan 0.000 0.716 47 G N -0.072 108.762 108.800 0.058 0.000 2.200 47 G HA2 -0.175 3.785 3.960 0.000 0.000 0.268 47 G HA3 -0.175 3.785 3.960 0.000 0.000 0.268 47 G C 0.087 175.044 174.900 0.095 0.000 0.986 47 G CA 0.506 45.635 45.100 0.049 0.000 0.677 47 G HN 1.438 nan 8.290 nan 0.000 0.532 48 A N 0.050 122.931 122.820 0.101 0.000 2.285 48 A HA 0.651 4.971 4.320 0.000 0.000 0.310 48 A C -0.106 177.553 177.584 0.125 0.000 1.266 48 A CA -0.593 51.535 52.037 0.151 0.000 0.832 48 A CB 0.429 19.523 19.000 0.156 0.000 1.163 48 A HN 0.420 nan 8.150 nan 0.000 0.499 49 H N 1.602 120.719 119.070 0.078 0.000 3.513 49 H HA 0.284 4.840 4.556 0.000 0.000 0.253 49 H C 0.415 175.788 175.328 0.075 0.000 1.514 49 H CA 0.534 56.626 56.048 0.074 0.000 1.565 49 H CB -0.462 29.335 29.762 0.058 0.000 1.776 49 H HN 0.475 nan 8.280 nan 0.000 0.562 50 V N 1.997 121.991 119.914 0.133 0.000 2.427 50 V HA 0.454 4.574 4.120 0.000 0.000 0.286 50 V C -2.298 173.840 176.094 0.075 0.000 1.034 50 V CA -2.786 59.578 62.300 0.107 0.000 0.893 50 V CB 1.816 33.705 31.823 0.110 0.000 0.982 50 V HN 0.356 nan 8.190 nan 0.000 0.452 51 P HA 0.027 nan 4.420 nan 0.000 0.268 51 P C 0.955 178.254 177.300 -0.002 0.000 1.208 51 P CA -0.100 63.038 63.100 0.064 0.000 0.777 51 P CB 1.497 33.246 31.700 0.081 0.000 0.875 52 L N 2.964 124.175 121.223 -0.021 0.000 1.900 52 L HA -0.356 3.984 4.340 0.000 0.000 0.230 52 L C 1.931 178.744 176.870 -0.094 0.000 1.089 52 L CA 2.632 57.431 54.840 -0.070 0.000 0.807 52 L CB -1.142 40.878 42.059 -0.064 0.000 0.895 52 L HN 0.530 nan 8.230 nan 0.000 0.430 53 N N -0.603 118.032 118.700 -0.107 0.000 1.444 53 N HA -0.495 4.245 4.740 0.000 0.000 0.135 53 N C 1.164 176.598 175.510 -0.127 0.000 0.224 53 N CA 2.722 55.700 53.050 -0.121 0.000 1.239 53 N CB -1.280 37.128 38.487 -0.133 0.000 1.316 53 N HN 0.594 nan 8.380 nan 0.000 0.549 54 Q N -0.467 119.264 119.800 -0.115 0.000 2.250 54 Q HA -0.222 4.118 4.340 0.000 0.000 0.215 54 Q C 1.971 177.875 176.000 -0.160 0.000 1.002 54 Q CA 2.403 58.131 55.803 -0.125 0.000 0.910 54 Q CB -0.414 28.276 28.738 -0.080 0.000 0.939 54 Q HN 0.631 nan 8.270 nan 0.000 0.416 55 I N -0.610 119.864 120.570 -0.160 0.000 2.270 55 I HA -0.017 4.153 4.170 0.000 0.000 0.239 55 I C 0.944 176.963 176.117 -0.165 0.000 1.080 55 I CA 0.832 62.017 61.300 -0.192 0.000 1.383 55 I CB -0.481 37.356 38.000 -0.271 0.000 1.097 55 I HN 0.107 nan 8.210 nan 0.000 0.420 56 A N -0.615 122.125 122.820 -0.134 0.000 2.288 56 A HA 0.722 5.042 4.320 0.000 0.000 0.328 56 A C -0.331 177.211 177.584 -0.070 0.000 1.123 56 A CA -0.323 51.667 52.037 -0.079 0.000 0.861 56 A CB 0.439 19.394 19.000 -0.075 0.000 1.272 56 A HN 0.156 nan 8.150 nan 0.000 0.490 57 T N 1.522 116.066 114.554 -0.016 0.000 2.874 57 T HA 0.393 4.743 4.350 0.000 0.000 0.321 57 T C -0.481 174.201 174.700 -0.029 0.000 1.075 57 T CA -0.185 61.910 62.100 -0.010 0.000 0.966 57 T CB 0.387 69.296 68.868 0.069 0.000 1.001 57 T HN 0.382 nan 8.240 nan 0.000 0.476 58 V N 5.567 125.453 119.914 -0.048 0.000 2.326 58 V HA 0.222 4.342 4.120 0.000 0.000 0.249 58 V C 1.063 177.130 176.094 -0.044 0.000 1.114 58 V CA -0.480 61.789 62.300 -0.052 0.000 1.028 58 V CB -0.851 30.937 31.823 -0.058 0.000 1.170 58 V HN 0.986 nan 8.190 nan 0.000 0.494 59 T N 1.744 116.271 114.554 -0.045 0.000 2.859 59 T HA 0.772 5.122 4.350 0.000 0.000 0.281 59 T C -0.113 174.563 174.700 -0.041 0.000 1.005 59 T CA -0.527 61.551 62.100 -0.037 0.000 1.025 59 T CB 2.063 70.911 68.868 -0.033 0.000 0.977 59 T HN 0.678 nan 8.240 nan 0.000 0.458 60 A N 4.072 126.875 122.820 -0.028 0.000 2.644 60 A HA 0.631 4.951 4.320 0.000 0.000 0.343 60 A C -1.573 176.004 177.584 -0.012 0.000 1.324 60 A CA -1.532 50.493 52.037 -0.021 0.000 0.846 60 A CB -0.028 18.962 19.000 -0.017 0.000 1.128 60 A HN 0.695 nan 8.150 nan 0.000 0.484 61 P HA -0.122 nan 4.420 nan 0.000 0.210 61 P C 0.170 177.473 177.300 0.006 0.000 1.185 61 P CA 1.638 64.738 63.100 0.001 0.000 0.924 61 P CB 0.140 31.847 31.700 0.012 0.000 0.786 62 D N -4.128 116.279 120.400 0.011 0.000 2.497 62 D HA 0.220 4.860 4.640 0.000 0.000 0.243 62 D C -2.381 173.925 176.300 0.010 0.000 1.039 62 D CA -2.058 51.948 54.000 0.011 0.000 1.052 62 D CB 0.667 41.477 40.800 0.017 0.000 1.344 62 D HN -0.177 nan 8.370 nan 0.000 0.553 63 P HA -0.141 nan 4.420 nan 0.000 0.201 63 P C 0.254 177.560 177.300 0.010 0.000 1.046 63 P CA 1.227 64.331 63.100 0.006 0.000 0.942 63 P CB 0.034 31.738 31.700 0.006 0.000 0.733 64 R N -0.176 120.332 120.500 0.013 0.000 4.825 64 R HA 0.154 4.494 4.340 0.000 0.000 0.189 64 R C -0.420 175.897 176.300 0.027 0.000 2.283 64 R CA 0.736 56.846 56.100 0.017 0.000 1.847 64 R CB -1.857 28.453 30.300 0.016 0.000 1.229 64 R HN 0.173 nan 8.270 nan 0.000 0.742 65 T N 0.156 114.725 114.554 0.026 0.000 3.867 65 T HA 0.157 4.507 4.350 0.000 0.000 0.308 65 T C -1.510 173.198 174.700 0.014 0.000 0.716 65 T CA -0.681 61.442 62.100 0.038 0.000 1.031 65 T CB 0.385 69.289 68.868 0.059 0.000 1.062 65 T HN 0.034 nan 8.240 nan 0.000 0.482 66 L N 5.002 126.225 121.223 0.001 0.000 2.334 66 L HA 0.936 5.276 4.340 0.000 0.000 0.276 66 L C -0.395 176.441 176.870 -0.057 0.000 1.014 66 L CA -0.577 54.246 54.840 -0.027 0.000 0.815 66 L CB 1.473 43.518 42.059 -0.022 0.000 1.268 66 L HN 0.455 nan 8.230 nan 0.000 0.428 67 V N 1.847 121.699 119.914 -0.104 0.000 3.158 67 V HA 0.741 4.861 4.120 0.000 0.000 0.311 67 V C -0.894 175.113 176.094 -0.144 0.000 1.181 67 V CA -0.831 61.360 62.300 -0.182 0.000 1.054 67 V CB 1.917 33.518 31.823 -0.370 0.000 1.085 67 V HN 0.424 nan 8.190 nan 0.000 0.446 68 V N 1.098 120.915 119.914 -0.162 0.000 2.276 68 V HA 0.387 4.507 4.120 0.000 0.000 0.268 68 V C -0.009 176.033 176.094 -0.087 0.000 1.032 68 V CA -0.185 62.052 62.300 -0.105 0.000 0.810 68 V CB 0.415 32.187 31.823 -0.084 0.000 1.060 68 V HN 0.927 nan 8.190 nan 0.000 0.446 69 Q N 2.287 122.055 119.800 -0.054 0.000 2.381 69 Q HA 0.259 4.599 4.340 0.000 0.000 0.243 69 Q C 0.232 176.296 176.000 0.106 0.000 1.154 69 Q CA 0.119 55.925 55.803 0.005 0.000 0.899 69 Q CB 1.003 29.759 28.738 0.030 0.000 1.396 69 Q HN 0.715 nan 8.270 nan 0.000 0.485 70 S N 2.170 117.919 115.700 0.082 0.000 2.462 70 S HA 0.239 4.709 4.470 0.000 0.000 0.294 70 S C 0.026 174.768 174.600 0.236 0.000 1.144 70 S CA -0.660 57.616 58.200 0.127 0.000 1.088 70 S CB 0.471 63.670 63.200 -0.001 0.000 1.009 70 S HN 0.639 nan 8.310 nan 0.000 0.484 71 W N 2.119 123.379 121.300 -0.066 0.000 2.770 71 W HA 0.267 4.927 4.660 0.000 0.000 0.256 71 W C 0.550 177.049 176.519 -0.033 0.000 1.291 71 W CA -0.289 57.030 57.345 -0.043 0.000 1.396 71 W CB -0.164 29.275 29.460 -0.034 0.000 1.114 71 W HN 0.574 nan 8.180 nan 0.000 0.637 72 D N -0.044 120.454 120.400 0.163 0.000 2.464 72 D HA 0.048 4.688 4.640 0.000 0.000 0.243 72 D C 1.545 177.868 176.300 0.037 0.000 1.104 72 D CA -0.134 53.920 54.000 0.090 0.000 0.883 72 D CB 0.656 41.499 40.800 0.071 0.000 1.050 72 D HN 0.231 nan 8.370 nan 0.000 0.524 73 Q N 2.857 122.680 119.800 0.038 0.000 2.142 73 Q HA -0.351 3.989 4.340 0.000 0.000 0.213 73 Q C 0.705 176.715 176.000 0.017 0.000 1.004 73 Q CA 1.860 57.676 55.803 0.021 0.000 0.883 73 Q CB -0.416 28.336 28.738 0.024 0.000 0.939 73 Q HN 0.281 nan 8.270 nan 0.000 0.413 74 N N 1.306 120.034 118.700 0.047 0.000 2.120 74 N HA -0.110 4.630 4.740 0.000 0.000 0.188 74 N C 1.790 177.325 175.510 0.041 0.000 1.024 74 N CA 1.753 54.850 53.050 0.079 0.000 0.852 74 N CB -0.456 38.117 38.487 0.142 0.000 1.003 74 N HN 0.489 nan 8.380 nan 0.000 0.424 75 A N 1.032 123.812 122.820 -0.068 0.000 1.865 75 A HA -0.134 4.186 4.320 0.000 0.000 0.217 75 A C 2.188 179.549 177.584 -0.372 0.000 1.191 75 A CA 1.274 53.031 52.037 -0.466 0.000 0.623 75 A CB -1.022 17.723 19.000 -0.425 0.000 0.826 75 A HN 0.377 nan 8.150 nan 0.000 0.444 76 L N -0.757 120.358 121.223 -0.181 0.000 2.043 76 L HA -0.264 4.076 4.340 0.000 0.000 0.212 76 L C 2.357 179.172 176.870 -0.092 0.000 1.075 76 L CA 2.093 56.860 54.840 -0.123 0.000 0.752 76 L CB -0.353 41.670 42.059 -0.060 0.000 0.891 76 L HN 0.242 nan 8.230 nan 0.000 0.432 77 K N 0.667 121.034 120.400 -0.054 0.000 2.000 77 K HA -0.253 4.067 4.320 0.000 0.000 0.218 77 K C 2.158 178.744 176.600 -0.022 0.000 1.053 77 K CA 1.816 58.094 56.287 -0.014 0.000 0.946 77 K CB -1.278 31.235 32.500 0.021 0.000 0.723 77 K HN 0.522 nan 8.250 nan 0.000 0.446 78 A N 1.694 124.498 122.820 -0.027 0.000 1.915 78 A HA -0.236 4.084 4.320 0.000 0.000 0.220 78 A C 2.421 179.971 177.584 -0.057 0.000 1.198 78 A CA 2.093 54.126 52.037 -0.008 0.000 0.647 78 A CB -0.850 18.151 19.000 0.002 0.000 0.825 78 A HN 0.304 nan 8.150 nan 0.000 0.456 79 I N -1.061 119.440 120.570 -0.115 0.000 2.099 79 I HA -0.255 3.915 4.170 0.000 0.000 0.239 79 I C 2.710 178.800 176.117 -0.045 0.000 1.066 79 I CA 1.785 63.031 61.300 -0.090 0.000 1.324 79 I CB -0.488 37.448 38.000 -0.107 0.000 1.037 79 I HN 0.413 nan 8.210 nan 0.000 0.401 80 E N 1.727 121.905 120.200 -0.037 0.000 2.097 80 E HA -0.249 4.101 4.350 0.000 0.000 0.196 80 E C 1.820 178.417 176.600 -0.005 0.000 1.000 80 E CA 1.435 57.827 56.400 -0.014 0.000 0.804 80 E CB -0.078 29.619 29.700 -0.006 0.000 0.740 80 E HN 0.408 nan 8.360 nan 0.000 0.454 81 K N -0.144 120.254 120.400 -0.003 0.000 2.643 81 K HA -0.009 4.311 4.320 0.000 0.000 0.193 81 K C 0.714 177.317 176.600 0.005 0.000 1.027 81 K CA 0.264 56.556 56.287 0.008 0.000 1.033 81 K CB 0.188 32.700 32.500 0.020 0.000 0.827 81 K HN 0.075 nan 8.250 nan 0.000 0.500 82 A N 0.265 123.084 122.820 -0.002 0.000 3.671 82 A HA 0.388 4.708 4.320 0.000 0.000 0.178 82 A C 0.779 178.366 177.584 0.005 0.000 0.921 82 A CA -0.490 51.547 52.037 0.000 0.000 1.117 82 A CB 0.338 19.332 19.000 -0.010 0.000 1.632 82 A HN -0.038 nan 8.150 nan 0.000 0.722 83 I N -0.843 119.730 120.570 0.005 0.000 4.866 83 I HA -0.435 3.735 4.170 0.000 0.000 0.040 83 I C 2.006 178.131 176.117 0.013 0.000 0.634 83 I CA 2.619 63.923 61.300 0.007 0.000 0.370 83 I CB -1.883 36.117 38.000 -0.000 0.000 0.414 83 I HN 0.829 nan 8.210 nan 0.000 0.152 84 R N 0.778 121.285 120.500 0.012 0.000 2.244 84 R HA -0.229 4.112 4.340 0.000 0.000 0.252 84 R C 1.188 177.500 176.300 0.019 0.000 1.177 84 R CA 2.015 58.124 56.100 0.015 0.000 1.004 84 R CB -0.569 29.739 30.300 0.015 0.000 0.873 84 R HN 0.635 nan 8.270 nan 0.000 0.469 85 D N -0.244 120.169 120.400 0.022 0.000 2.392 85 D HA -0.036 4.604 4.640 0.000 0.000 0.228 85 D C 0.169 176.489 176.300 0.033 0.000 1.003 85 D CA 0.777 54.794 54.000 0.028 0.000 0.917 85 D CB 0.197 41.016 40.800 0.032 0.000 0.890 85 D HN -0.025 nan 8.370 nan 0.000 0.532 86 S N 0.186 115.903 115.700 0.028 0.000 2.532 86 S HA 0.160 4.630 4.470 0.000 0.000 0.299 86 S C 0.592 175.206 174.600 0.024 0.000 1.105 86 S CA -0.902 57.316 58.200 0.030 0.000 1.018 86 S CB 1.220 64.437 63.200 0.029 0.000 1.021 86 S HN 0.052 nan 8.310 nan 0.000 0.483 87 D N 4.406 124.822 120.400 0.026 0.000 2.664 87 D HA -0.269 4.371 4.640 0.000 0.000 0.195 87 D C 1.553 177.865 176.300 0.019 0.000 1.063 87 D CA 1.503 55.517 54.000 0.024 0.000 0.935 87 D CB -0.689 40.127 40.800 0.028 0.000 0.877 87 D HN 0.502 nan 8.370 nan 0.000 0.464 88 L N 0.307 121.541 121.223 0.017 0.000 2.171 88 L HA -0.089 4.251 4.340 0.000 0.000 0.216 88 L C 1.973 178.851 176.870 0.013 0.000 1.084 88 L CA 1.768 56.616 54.840 0.013 0.000 0.771 88 L CB -1.431 40.634 42.059 0.009 0.000 0.890 88 L HN 0.456 nan 8.230 nan 0.000 0.437 89 G N -0.401 108.408 108.800 0.014 0.000 2.363 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.286 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.286 89 G C -0.005 174.902 174.900 0.013 0.000 0.975 89 G CA 0.486 45.594 45.100 0.014 0.000 1.309 89 G HN 0.275 nan 8.290 nan 0.000 0.491 90 L N -0.287 120.944 121.223 0.013 0.000 2.305 90 L HA 0.806 5.146 4.340 0.000 0.000 0.261 90 L C 0.274 177.153 176.870 0.016 0.000 1.100 90 L CA -1.396 53.453 54.840 0.014 0.000 1.073 90 L CB 1.614 43.681 42.059 0.013 0.000 1.656 90 L HN 0.189 nan 8.230 nan 0.000 0.536 91 N N 0.103 118.815 118.700 0.020 0.000 2.648 91 N HA 0.368 5.108 4.740 0.000 0.000 0.272 91 N C -2.914 172.617 175.510 0.035 0.000 1.118 91 N CA -0.523 52.542 53.050 0.024 0.000 0.973 91 N CB 2.667 41.166 38.487 0.021 0.000 1.565 91 N HN 0.169 nan 8.380 nan 0.000 0.542 92 P HA 0.500 nan 4.420 nan 0.000 0.298 92 P C -1.370 175.968 177.300 0.063 0.000 1.341 92 P CA -0.622 62.510 63.100 0.053 0.000 0.988 92 P CB 1.741 33.459 31.700 0.031 0.000 1.265 93 S N 0.457 116.220 115.700 0.104 0.000 2.552 93 S HA 0.340 4.810 4.470 0.000 0.000 0.314 93 S C -0.068 174.603 174.600 0.118 0.000 1.099 93 S CA -0.702 57.556 58.200 0.097 0.000 1.070 93 S CB -0.131 63.122 63.200 0.088 0.000 0.998 93 S HN 0.224 nan 8.310 nan 0.000 0.474 94 N N 1.897 120.639 118.700 0.071 0.000 2.926 94 N HA 0.103 4.843 4.740 0.000 0.000 0.284 94 N C -0.171 175.385 175.510 0.076 0.000 1.303 94 N CA -0.099 52.986 53.050 0.059 0.000 1.062 94 N CB -0.073 38.434 38.487 0.034 0.000 1.389 94 N HN 0.497 nan 8.380 nan 0.000 0.538 95 K N 1.386 121.867 120.400 0.135 0.000 2.480 95 K HA 0.289 4.609 4.320 0.000 0.000 0.241 95 K C 0.756 177.458 176.600 0.171 0.000 1.261 95 K CA -0.037 56.331 56.287 0.136 0.000 1.193 95 K CB -0.818 31.752 32.500 0.116 0.000 1.598 95 K HN 0.364 nan 8.250 nan 0.000 0.278 96 G N 1.751 110.605 108.800 0.089 0.000 2.568 96 G HA2 -0.319 3.641 3.960 0.000 0.000 0.222 96 G HA3 -0.319 3.641 3.960 0.000 0.000 0.222 96 G C 0.418 175.331 174.900 0.022 0.000 1.321 96 G CA -0.097 45.037 45.100 0.057 0.000 0.893 96 G HN 0.505 nan 8.290 nan 0.000 0.569 97 D N 0.426 120.822 120.400 -0.007 0.000 2.218 97 D HA 0.028 4.668 4.640 0.000 0.000 0.194 97 D C 1.173 177.435 176.300 -0.065 0.000 1.007 97 D CA 2.119 56.093 54.000 -0.044 0.000 0.879 97 D CB -0.206 40.550 40.800 -0.074 0.000 0.918 97 D HN 1.649 nan 8.370 nan 0.000 0.449 98 A N 0.195 122.944 122.820 -0.119 0.000 2.398 98 A HA 0.537 4.857 4.320 0.000 0.000 0.301 98 A C -0.462 176.953 177.584 -0.282 0.000 1.041 98 A CA -0.729 51.178 52.037 -0.218 0.000 0.711 98 A CB 1.440 20.251 19.000 -0.315 0.000 1.240 98 A HN 0.122 nan 8.150 nan 0.000 0.420 99 L N 2.489 123.610 121.223 -0.169 0.000 2.418 99 L HA 0.152 4.492 4.340 0.000 0.000 0.274 99 L C -0.879 175.909 176.870 -0.138 0.000 1.135 99 L CA 0.063 54.855 54.840 -0.079 0.000 0.870 99 L CB 0.017 42.054 42.059 -0.038 0.000 1.154 99 L HN 0.678 nan 8.230 nan 0.000 0.462 100 Y N 4.826 125.121 120.300 -0.008 0.000 2.404 100 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 100 Y C 0.298 176.194 175.900 -0.006 0.000 0.995 100 Y CA -0.160 57.936 58.100 -0.007 0.000 1.201 100 Y CB 0.562 39.018 38.460 -0.007 0.000 1.151 100 Y HN 0.362 nan 8.280 nan 0.000 0.517 101 I N 3.267 123.898 120.570 0.101 0.000 2.499 101 I HA 0.250 4.420 4.170 0.000 0.000 0.288 101 I C -0.753 175.396 176.117 0.053 0.000 1.048 101 I CA -0.919 60.419 61.300 0.062 0.000 1.062 101 I CB 1.919 39.934 38.000 0.025 0.000 1.238 101 I HN 0.494 nan 8.210 nan 0.000 0.426 102 N N 5.572 124.301 118.700 0.048 0.000 2.479 102 N HA 0.541 5.281 4.740 0.000 0.000 0.285 102 N C -0.803 174.721 175.510 0.023 0.000 1.075 102 N CA -0.485 52.587 53.050 0.036 0.000 0.967 102 N CB 1.038 39.544 38.487 0.032 0.000 1.137 102 N HN 0.536 nan 8.380 nan 0.000 0.472 103 I N 1.391 121.972 120.570 0.018 0.000 2.442 103 I HA 0.468 4.638 4.170 0.000 0.000 0.279 103 I C -2.482 173.641 176.117 0.011 0.000 1.081 103 I CA -2.241 59.067 61.300 0.012 0.000 1.197 103 I CB 0.977 38.982 38.000 0.008 0.000 1.394 103 I HN 0.295 nan 8.210 nan 0.000 0.488 104 P HA 0.318 nan 4.420 nan 0.000 0.287 104 P C -2.382 174.923 177.300 0.008 0.000 1.307 104 P CA -1.143 61.962 63.100 0.009 0.000 0.777 104 P CB 0.666 32.372 31.700 0.009 0.000 0.883 105 P HA 0.139 nan 4.420 nan 0.000 0.270 105 P C -0.494 176.810 177.300 0.007 0.000 1.227 105 P CA 0.227 63.331 63.100 0.007 0.000 0.788 105 P CB 0.935 32.639 31.700 0.006 0.000 0.926 106 L N -0.602 120.625 121.223 0.007 0.000 2.350 106 L HA 0.386 4.726 4.340 0.000 0.000 0.260 106 L C 1.154 178.028 176.870 0.007 0.000 1.015 106 L CA -1.010 53.834 54.840 0.007 0.000 0.821 106 L CB 1.797 43.861 42.059 0.008 0.000 1.370 106 L HN 0.395 nan 8.230 nan 0.000 0.416 107 T N -0.428 114.129 114.554 0.006 0.000 2.636 107 T HA -0.073 4.277 4.350 0.000 0.000 0.348 107 T C 1.208 175.912 174.700 0.006 0.000 1.076 107 T CA 0.533 62.636 62.100 0.006 0.000 1.064 107 T CB 0.404 69.275 68.868 0.005 0.000 0.995 107 T HN 0.742 nan 8.240 nan 0.000 0.547 108 E N 0.393 120.597 120.200 0.005 0.000 2.028 108 E HA -0.279 4.071 4.350 0.000 0.000 0.217 108 E C 1.950 178.554 176.600 0.006 0.000 1.039 108 E CA 1.927 58.330 56.400 0.006 0.000 0.882 108 E CB -0.401 29.302 29.700 0.005 0.000 0.794 108 E HN 0.763 nan 8.360 nan 0.000 0.488 109 E N 0.552 120.756 120.200 0.006 0.000 2.330 109 E HA -0.331 4.019 4.350 0.000 0.000 0.239 109 E C 1.899 178.504 176.600 0.008 0.000 1.097 109 E CA 2.313 58.717 56.400 0.006 0.000 1.031 109 E CB -0.244 29.459 29.700 0.006 0.000 0.885 109 E HN 0.031 nan 8.360 nan 0.000 0.479 110 R N -0.097 120.408 120.500 0.009 0.000 2.070 110 R HA 0.026 4.366 4.340 0.000 0.000 0.232 110 R C 2.462 178.770 176.300 0.013 0.000 1.138 110 R CA 2.245 58.351 56.100 0.011 0.000 0.936 110 R CB -0.317 29.989 30.300 0.011 0.000 0.839 110 R HN 0.221 nan 8.270 nan 0.000 0.429 111 R N 0.267 120.773 120.500 0.011 0.000 2.105 111 R HA -0.178 4.162 4.340 0.000 0.000 0.239 111 R C 2.144 178.451 176.300 0.012 0.000 1.135 111 R CA 1.658 57.765 56.100 0.011 0.000 0.967 111 R CB -0.410 29.896 30.300 0.009 0.000 0.861 111 R HN 0.114 nan 8.270 nan 0.000 0.442 112 K N 1.463 121.869 120.400 0.010 0.000 1.969 112 K HA -0.216 4.104 4.320 0.000 0.000 0.223 112 K C 1.859 178.465 176.600 0.010 0.000 1.048 112 K CA 2.132 58.424 56.287 0.008 0.000 0.983 112 K CB -0.607 31.897 32.500 0.006 0.000 0.738 112 K HN -0.033 nan 8.250 nan 0.000 0.446 113 D N -0.097 120.309 120.400 0.009 0.000 2.106 113 D HA -0.185 4.455 4.640 0.000 0.000 0.191 113 D C 2.018 178.328 176.300 0.017 0.000 0.997 113 D CA 1.414 55.419 54.000 0.010 0.000 0.834 113 D CB -0.109 40.696 40.800 0.009 0.000 0.956 113 D HN 0.174 nan 8.370 nan 0.000 0.448 114 L N 0.889 122.126 121.223 0.023 0.000 2.054 114 L HA -0.255 4.085 4.340 0.000 0.000 0.220 114 L C 2.740 179.633 176.870 0.038 0.000 1.081 114 L CA 1.272 56.133 54.840 0.035 0.000 0.780 114 L CB -1.410 40.666 42.059 0.029 0.000 0.893 114 L HN 0.045 nan 8.230 nan 0.000 0.438 115 V N 0.023 119.953 119.914 0.027 0.000 2.231 115 V HA -0.352 3.768 4.120 0.000 0.000 0.248 115 V C 2.662 178.774 176.094 0.030 0.000 1.054 115 V CA 2.165 64.481 62.300 0.026 0.000 1.015 115 V CB -0.723 31.110 31.823 0.017 0.000 0.638 115 V HN 0.493 nan 8.190 nan 0.000 0.444 116 R N 0.842 121.354 120.500 0.020 0.000 2.115 116 R HA -0.270 4.070 4.340 0.000 0.000 0.239 116 R C 2.464 178.775 176.300 0.018 0.000 1.133 116 R CA 1.811 57.918 56.100 0.011 0.000 0.935 116 R CB -1.255 29.043 30.300 -0.002 0.000 0.853 116 R HN 0.513 nan 8.270 nan 0.000 0.433 117 A N 1.340 124.177 122.820 0.027 0.000 1.923 117 A HA -0.268 4.052 4.320 0.000 0.000 0.222 117 A C 2.539 180.208 177.584 0.143 0.000 1.258 117 A CA 2.752 54.823 52.037 0.057 0.000 0.670 117 A CB -1.124 17.948 19.000 0.120 0.000 0.834 117 A HN 0.214 nan 8.150 nan 0.000 0.470 118 V N -0.609 119.384 119.914 0.132 0.000 2.216 118 V HA -0.306 3.814 4.120 0.000 0.000 0.243 118 V C 2.412 178.570 176.094 0.108 0.000 1.044 118 V CA 2.170 64.553 62.300 0.139 0.000 0.995 118 V CB -1.194 30.676 31.823 0.078 0.000 0.633 118 V HN 0.554 nan 8.190 nan 0.000 0.446 119 R N -0.263 120.273 120.500 0.060 0.000 2.198 119 R HA -0.296 4.044 4.340 0.000 0.000 0.258 119 R C 2.319 178.641 176.300 0.036 0.000 1.173 119 R CA 2.220 58.344 56.100 0.040 0.000 0.991 119 R CB -0.382 29.932 30.300 0.022 0.000 0.879 119 R HN 0.612 nan 8.270 nan 0.000 0.460 120 Q N -0.207 119.606 119.800 0.021 0.000 1.615 120 Q HA -0.174 4.166 4.340 0.000 0.000 0.457 120 Q C 1.442 177.459 176.000 0.028 0.000 0.949 120 Q CA 1.647 57.431 55.803 -0.033 0.000 0.901 120 Q CB -0.740 27.913 28.738 -0.142 0.000 0.929 120 Q HN 0.169 nan 8.270 nan 0.000 0.395 121 Y N 0.360 120.667 120.300 0.010 0.000 2.110 121 Y HA -0.419 4.131 4.550 0.000 0.000 0.258 121 Y C 2.192 178.102 175.900 0.017 0.000 1.271 121 Y CA 1.934 60.042 58.100 0.014 0.000 1.080 121 Y CB -1.484 36.983 38.460 0.012 0.000 0.892 121 Y HN 0.420 nan 8.280 nan 0.000 0.510 122 A N -0.146 122.791 122.820 0.196 0.000 1.859 122 A HA -0.384 3.936 4.320 0.000 0.000 0.218 122 A C 2.152 179.789 177.584 0.089 0.000 1.242 122 A CA 2.500 54.603 52.037 0.111 0.000 0.661 122 A CB -1.271 17.776 19.000 0.078 0.000 0.842 122 A HN 0.508 nan 8.150 nan 0.000 0.455 123 E N -0.012 120.228 120.200 0.066 0.000 2.110 123 E HA -0.312 4.038 4.350 0.000 0.000 0.225 123 E C 1.752 178.385 176.600 0.054 0.000 1.063 123 E CA 2.453 58.881 56.400 0.047 0.000 0.906 123 E CB -0.562 29.155 29.700 0.028 0.000 0.795 123 E HN 0.602 nan 8.360 nan 0.000 0.479 124 E N -0.135 120.099 120.200 0.057 0.000 2.170 124 E HA -0.316 4.034 4.350 0.000 0.000 0.229 124 E C 2.100 178.743 176.600 0.071 0.000 1.074 124 E CA 1.651 58.088 56.400 0.061 0.000 0.930 124 E CB -1.433 28.320 29.700 0.089 0.000 0.806 124 E HN 0.543 nan 8.360 nan 0.000 0.478 125 G N 1.978 110.833 108.800 0.091 0.000 2.649 125 G HA2 -0.391 3.569 3.960 0.000 0.000 0.220 125 G HA3 -0.391 3.569 3.960 0.000 0.000 0.220 125 G C 1.595 176.544 174.900 0.082 0.000 1.189 125 G CA 1.866 47.021 45.100 0.091 0.000 0.777 125 G HN 0.224 nan 8.290 nan 0.000 0.602 126 R N -0.205 120.338 120.500 0.072 0.000 2.235 126 R HA -0.163 4.177 4.340 0.000 0.000 0.222 126 R C 2.596 178.925 176.300 0.048 0.000 1.095 126 R CA 1.946 58.083 56.100 0.062 0.000 0.863 126 R CB -1.335 28.994 30.300 0.048 0.000 0.824 126 R HN 0.256 nan 8.270 nan 0.000 0.432 127 V N 1.199 121.134 119.914 0.037 0.000 2.240 127 V HA -0.409 3.711 4.120 0.000 0.000 0.257 127 V C 2.531 178.639 176.094 0.024 0.000 1.067 127 V CA 2.374 64.689 62.300 0.025 0.000 1.067 127 V CB -1.323 30.514 31.823 0.023 0.000 0.683 127 V HN 0.706 nan 8.190 nan 0.000 0.461 128 A N 0.121 122.961 122.820 0.033 0.000 1.906 128 A HA -0.331 3.989 4.320 0.000 0.000 0.222 128 A C 2.063 179.658 177.584 0.019 0.000 1.282 128 A CA 3.078 55.134 52.037 0.032 0.000 0.675 128 A CB -0.874 18.157 19.000 0.051 0.000 0.838 128 A HN 0.650 nan 8.150 nan 0.000 0.469 129 I N -0.872 119.718 120.570 0.032 0.000 2.127 129 I HA -0.321 3.849 4.170 0.000 0.000 0.241 129 I C 2.619 178.729 176.117 -0.012 0.000 1.075 129 I CA 1.894 63.200 61.300 0.011 0.000 1.334 129 I CB -0.629 37.410 38.000 0.065 0.000 1.040 129 I HN 0.302 nan 8.210 nan 0.000 0.405 130 R N 1.000 121.504 120.500 0.006 0.000 2.170 130 R HA -0.176 4.164 4.340 0.000 0.000 0.242 130 R C 1.807 178.098 176.300 -0.015 0.000 1.145 130 R CA 1.568 57.667 56.100 -0.002 0.000 0.984 130 R CB -0.872 29.433 30.300 0.008 0.000 0.869 130 R HN 0.491 nan 8.270 nan 0.000 0.455 131 N N 0.812 119.503 118.700 -0.016 0.000 2.073 131 N HA -0.060 4.680 4.740 0.000 0.000 0.190 131 N C 1.831 177.312 175.510 -0.048 0.000 1.075 131 N CA 1.322 54.358 53.050 -0.023 0.000 0.866 131 N CB -0.516 37.962 38.487 -0.015 0.000 1.051 131 N HN 0.005 nan 8.380 nan 0.000 0.437 132 I N 0.614 121.144 120.570 -0.066 0.000 3.940 132 I HA -0.533 3.637 4.170 0.000 0.000 0.148 132 I C 2.376 178.421 176.117 -0.120 0.000 0.729 132 I CA 2.084 63.309 61.300 -0.124 0.000 0.920 132 I CB -0.863 37.044 38.000 -0.155 0.000 0.732 132 I HN 0.284 nan 8.210 nan 0.000 0.270 133 R N 0.931 121.368 120.500 -0.104 0.000 2.234 133 R HA -0.326 4.014 4.340 0.000 0.000 0.241 133 R C 2.477 178.742 176.300 -0.060 0.000 1.115 133 R CA 2.898 58.951 56.100 -0.078 0.000 0.913 133 R CB -0.520 29.748 30.300 -0.053 0.000 0.911 133 R HN 0.456 nan 8.270 nan 0.000 0.430 134 R N 0.553 121.026 120.500 -0.045 0.000 2.171 134 R HA -0.253 4.087 4.340 0.000 0.000 0.226 134 R C 2.200 178.475 176.300 -0.042 0.000 1.113 134 R CA 2.387 58.467 56.100 -0.033 0.000 0.887 134 R CB -0.766 29.518 30.300 -0.025 0.000 0.830 134 R HN 0.513 nan 8.270 nan 0.000 0.432 135 E N -0.429 119.742 120.200 -0.049 0.000 2.103 135 E HA -0.338 4.012 4.350 0.000 0.000 0.229 135 E C 1.827 178.385 176.600 -0.070 0.000 1.061 135 E CA 2.159 58.525 56.400 -0.056 0.000 0.916 135 E CB -0.363 29.296 29.700 -0.068 0.000 0.806 135 E HN 0.554 nan 8.360 nan 0.000 0.489 136 A N 0.843 123.596 122.820 -0.110 0.000 1.894 136 A HA -0.291 4.029 4.320 0.000 0.000 0.220 136 A C 2.235 179.785 177.584 -0.055 0.000 1.237 136 A CA 2.426 54.395 52.037 -0.113 0.000 0.660 136 A CB -1.198 17.716 19.000 -0.143 0.000 0.835 136 A HN 0.475 nan 8.150 nan 0.000 0.461 137 L N 0.016 121.216 121.223 -0.039 0.000 2.012 137 L HA -0.189 4.151 4.340 0.000 0.000 0.210 137 L C 1.740 178.601 176.870 -0.015 0.000 1.073 137 L CA 2.958 57.790 54.840 -0.015 0.000 0.748 137 L CB -1.114 40.938 42.059 -0.011 0.000 0.891 137 L HN 0.449 nan 8.230 nan 0.000 0.431 138 D N -0.181 120.206 120.400 -0.021 0.000 2.157 138 D HA -0.253 4.387 4.640 0.000 0.000 0.191 138 D C 2.125 178.416 176.300 -0.016 0.000 1.004 138 D CA 2.015 56.005 54.000 -0.017 0.000 0.854 138 D CB -0.061 40.728 40.800 -0.019 0.000 0.936 138 D HN 0.392 nan 8.370 nan 0.000 0.446 139 K N -0.318 120.068 120.400 -0.022 0.000 1.971 139 K HA -0.192 4.128 4.320 0.000 0.000 0.221 139 K C 2.002 178.592 176.600 -0.018 0.000 1.050 139 K CA 0.880 57.154 56.287 -0.021 0.000 0.967 139 K CB -0.600 31.882 32.500 -0.029 0.000 0.733 139 K HN 0.042 nan 8.250 nan 0.000 0.445 140 L N 2.224 123.437 121.223 -0.017 0.000 2.119 140 L HA -0.355 3.985 4.340 0.000 0.000 0.226 140 L C 2.185 179.052 176.870 -0.006 0.000 1.093 140 L CA 1.999 56.832 54.840 -0.011 0.000 0.806 140 L CB -0.656 41.407 42.059 0.008 0.000 0.902 140 L HN 0.232 nan 8.230 nan 0.000 0.444 141 K N -0.835 119.563 120.400 -0.003 0.000 2.009 141 K HA -0.249 4.071 4.320 0.000 0.000 0.210 141 K C 2.311 178.911 176.600 0.000 0.000 1.049 141 K CA 1.812 58.099 56.287 0.001 0.000 0.929 141 K CB -0.287 32.214 32.500 0.001 0.000 0.714 141 K HN 0.290 nan 8.250 nan 0.000 0.440 142 K N 1.542 121.940 120.400 -0.004 0.000 2.147 142 K HA -0.142 4.178 4.320 0.000 0.000 0.205 142 K C 2.229 178.825 176.600 -0.006 0.000 1.049 142 K CA 1.006 57.291 56.287 -0.003 0.000 0.936 142 K CB -0.272 32.224 32.500 -0.006 0.000 0.722 142 K HN 0.335 nan 8.250 nan 0.000 0.446 143 L N 0.528 121.743 121.223 -0.013 0.000 2.005 143 L HA -0.105 4.235 4.340 0.000 0.000 0.207 143 L C 2.279 179.140 176.870 -0.017 0.000 1.072 143 L CA 1.763 56.590 54.840 -0.022 0.000 0.744 143 L CB -0.502 41.537 42.059 -0.034 0.000 0.895 143 L HN 0.136 nan 8.230 nan 0.000 0.433 144 A N -0.398 122.417 122.820 -0.008 0.000 2.125 144 A HA -0.236 4.084 4.320 0.000 0.000 0.219 144 A C 2.309 179.909 177.584 0.027 0.000 1.156 144 A CA 1.680 53.721 52.037 0.006 0.000 0.671 144 A CB -0.543 18.464 19.000 0.012 0.000 0.794 144 A HN 0.538 nan 8.150 nan 0.000 0.459 145 K N -0.279 120.133 120.400 0.020 0.000 2.283 145 K HA -0.114 4.206 4.320 0.000 0.000 0.202 145 K C 1.805 178.430 176.600 0.042 0.000 1.048 145 K CA 1.270 57.577 56.287 0.034 0.000 0.948 145 K CB -0.029 32.483 32.500 0.019 0.000 0.742 145 K HN 0.699 nan 8.250 nan 0.000 0.458 146 E N 0.433 120.639 120.200 0.010 0.000 2.013 146 E HA -0.003 4.347 4.350 0.000 0.000 0.196 146 E C 0.197 176.765 176.600 -0.052 0.000 0.964 146 E CA -0.062 56.326 56.400 -0.021 0.000 0.854 146 E CB -0.070 29.607 29.700 -0.038 0.000 0.816 146 E HN 0.157 nan 8.360 nan 0.000 0.489 147 L N 2.024 123.206 121.223 -0.068 0.000 2.514 147 L HA -0.059 4.281 4.340 0.000 0.000 0.280 147 L C -0.368 176.506 176.870 0.007 0.000 1.223 147 L CA 0.173 54.954 54.840 -0.099 0.000 0.864 147 L CB 0.248 42.268 42.059 -0.064 0.000 1.118 147 L HN 0.407 nan 8.230 nan 0.000 0.494 148 H N 6.221 125.283 119.070 -0.012 0.000 3.216 148 H HA 0.204 4.760 4.556 0.000 0.000 0.263 148 H C -0.593 174.731 175.328 -0.007 0.000 1.601 148 H CA -0.484 55.559 56.048 -0.008 0.000 1.509 148 H CB -0.143 29.615 29.762 -0.007 0.000 1.759 148 H HN 0.390 nan 8.280 nan 0.000 0.533 149 L N 2.448 123.736 121.223 0.108 0.000 2.277 149 L HA 0.140 4.480 4.340 0.000 0.000 0.284 149 L C 0.659 177.554 176.870 0.043 0.000 1.028 149 L CA -0.482 54.392 54.840 0.057 0.000 0.835 149 L CB 1.302 43.381 42.059 0.034 0.000 1.215 149 L HN 0.458 nan 8.230 nan 0.000 0.425 150 S N 1.684 117.404 115.700 0.034 0.000 2.536 150 S HA -0.181 4.289 4.470 0.000 0.000 0.294 150 S C 1.454 176.064 174.600 0.017 0.000 1.289 150 S CA 0.207 58.418 58.200 0.019 0.000 1.035 150 S CB 0.386 63.596 63.200 0.016 0.000 0.783 150 S HN 0.827 nan 8.310 nan 0.000 0.497 151 E N 1.386 121.592 120.200 0.009 0.000 2.448 151 E HA -0.239 4.111 4.350 0.000 0.000 0.203 151 E C 0.657 177.264 176.600 0.012 0.000 1.046 151 E CA 1.798 58.203 56.400 0.008 0.000 0.871 151 E CB -0.102 29.600 29.700 0.003 0.000 0.790 151 E HN 0.839 nan 8.360 nan 0.000 0.545 152 D N -2.155 118.254 120.400 0.014 0.000 2.457 152 D HA -0.018 4.622 4.640 0.000 0.000 0.254 152 D C 1.439 177.753 176.300 0.023 0.000 1.097 152 D CA -0.192 53.818 54.000 0.017 0.000 0.870 152 D CB -0.458 40.351 40.800 0.014 0.000 1.253 152 D HN 0.071 nan 8.370 nan 0.000 0.500 153 E N 0.351 120.566 120.200 0.025 0.000 2.097 153 E HA -0.210 4.140 4.350 0.000 0.000 0.196 153 E C 1.782 178.405 176.600 0.038 0.000 1.000 153 E CA 2.191 58.609 56.400 0.031 0.000 0.804 153 E CB -0.119 29.599 29.700 0.030 0.000 0.740 153 E HN 0.586 nan 8.360 nan 0.000 0.454 154 T N -0.904 113.669 114.554 0.033 0.000 2.942 154 T HA -0.012 4.338 4.350 0.000 0.000 0.265 154 T C 1.759 176.482 174.700 0.039 0.000 1.062 154 T CA 0.327 62.449 62.100 0.036 0.000 1.139 154 T CB 0.085 68.969 68.868 0.027 0.000 0.883 154 T HN -0.090 nan 8.240 nan 0.000 0.468 155 K N 1.571 121.989 120.400 0.030 0.000 2.015 155 K HA -0.146 4.174 4.320 0.000 0.000 0.216 155 K C 2.578 179.198 176.600 0.033 0.000 1.052 155 K CA 1.707 58.009 56.287 0.026 0.000 0.937 155 K CB -0.368 32.144 32.500 0.019 0.000 0.719 155 K HN 0.496 nan 8.250 nan 0.000 0.446 156 R N 0.304 120.827 120.500 0.039 0.000 2.148 156 R HA -0.213 4.127 4.340 0.000 0.000 0.230 156 R C 2.449 178.791 176.300 0.070 0.000 1.120 156 R CA 1.737 57.865 56.100 0.046 0.000 0.902 156 R CB -1.029 29.306 30.300 0.057 0.000 0.839 156 R HN 0.285 nan 8.270 nan 0.000 0.431 157 A N 1.435 124.327 122.820 0.121 0.000 1.935 157 A HA -0.381 3.939 4.320 0.000 0.000 0.224 157 A C 2.149 179.823 177.584 0.150 0.000 1.324 157 A CA 2.285 54.451 52.037 0.215 0.000 0.686 157 A CB -0.960 18.131 19.000 0.152 0.000 0.837 157 A HN 0.621 nan 8.150 nan 0.000 0.481 158 E N -0.529 119.719 120.200 0.081 0.000 2.012 158 E HA -0.248 4.102 4.350 0.000 0.000 0.211 158 E C 2.272 178.885 176.600 0.021 0.000 1.029 158 E CA 1.628 58.056 56.400 0.047 0.000 0.867 158 E CB -0.464 29.253 29.700 0.028 0.000 0.790 158 E HN 0.580 nan 8.360 nan 0.000 0.482 159 A N 0.910 123.734 122.820 0.007 0.000 2.023 159 A HA -0.320 4.000 4.320 0.000 0.000 0.223 159 A C 1.953 179.506 177.584 -0.051 0.000 1.180 159 A CA 2.342 54.370 52.037 -0.016 0.000 0.659 159 A CB -0.807 18.186 19.000 -0.012 0.000 0.817 159 A HN 0.463 nan 8.150 nan 0.000 0.466 160 E N 0.327 120.479 120.200 -0.080 0.000 2.000 160 E HA -0.184 4.166 4.350 0.000 0.000 0.199 160 E C 1.827 178.321 176.600 -0.176 0.000 1.011 160 E CA 1.501 57.766 56.400 -0.226 0.000 0.836 160 E CB -0.390 29.018 29.700 -0.487 0.000 0.778 160 E HN 0.448 nan 8.360 nan 0.000 0.462 161 I N 0.569 121.079 120.570 -0.101 0.000 2.253 161 I HA -0.427 3.743 4.170 0.000 0.000 0.234 161 I C 2.440 178.521 176.117 -0.061 0.000 0.978 161 I CA 2.204 63.472 61.300 -0.052 0.000 1.271 161 I CB -1.791 36.206 38.000 -0.006 0.000 0.978 161 I HN 0.354 nan 8.210 nan 0.000 0.394 162 Q N 1.024 120.800 119.800 -0.040 0.000 1.954 162 Q HA -0.291 4.049 4.340 0.000 0.000 0.215 162 Q C 2.202 178.185 176.000 -0.027 0.000 1.026 162 Q CA 2.803 58.590 55.803 -0.027 0.000 0.881 162 Q CB -0.584 28.142 28.738 -0.020 0.000 0.977 162 Q HN 0.424 nan 8.270 nan 0.000 0.416 163 K N -0.707 119.668 120.400 -0.041 0.000 2.005 163 K HA -0.318 4.002 4.320 0.000 0.000 0.229 163 K C 1.904 178.497 176.600 -0.010 0.000 1.050 163 K CA 2.459 58.725 56.287 -0.035 0.000 0.994 163 K CB -0.665 31.792 32.500 -0.071 0.000 0.736 163 K HN 0.256 nan 8.250 nan 0.000 0.448 164 I N 1.234 121.780 120.570 -0.041 0.000 2.094 164 I HA -0.417 3.753 4.170 0.000 0.000 0.236 164 I C 2.501 178.654 176.117 0.061 0.000 1.016 164 I CA 2.285 63.585 61.300 -0.001 0.000 1.294 164 I CB -1.205 36.747 38.000 -0.080 0.000 1.006 164 I HN 0.444 nan 8.210 nan 0.000 0.397 165 T N 0.611 115.158 114.554 -0.011 0.000 2.469 165 T HA -0.292 4.058 4.350 0.000 0.000 0.254 165 T C 1.498 176.264 174.700 0.110 0.000 1.214 165 T CA 2.040 64.149 62.100 0.015 0.000 1.202 165 T CB -0.610 68.249 68.868 -0.015 0.000 0.864 165 T HN 0.402 nan 8.240 nan 0.000 0.408 166 D N 0.427 120.864 120.400 0.062 0.000 2.722 166 D HA -0.235 4.405 4.640 0.000 0.000 0.252 166 D C 1.945 178.300 176.300 0.092 0.000 1.234 166 D CA 1.769 55.805 54.000 0.060 0.000 1.061 166 D CB -0.816 40.002 40.800 0.031 0.000 1.558 166 D HN 0.553 nan 8.370 nan 0.000 0.555 167 E N -0.178 120.067 120.200 0.075 0.000 2.246 167 E HA -0.300 4.050 4.350 0.000 0.000 0.232 167 E C 2.255 178.906 176.600 0.086 0.000 1.087 167 E CA 1.704 58.143 56.400 0.065 0.000 0.964 167 E CB -0.457 29.283 29.700 0.066 0.000 0.827 167 E HN 0.239 nan 8.360 nan 0.000 0.476 168 F N 0.869 120.814 119.950 -0.008 0.000 2.032 168 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 168 F C 2.405 178.207 175.800 0.003 0.000 1.125 168 F CA 2.044 60.044 58.000 -0.000 0.000 1.202 168 F CB -0.521 38.480 39.000 0.002 0.000 0.958 168 F HN 0.158 nan 8.300 nan 0.000 0.491 169 I N 0.236 120.927 120.570 0.202 0.000 2.103 169 I HA -0.445 3.725 4.170 0.000 0.000 0.241 169 I C 2.673 178.803 176.117 0.022 0.000 1.036 169 I CA 1.703 63.066 61.300 0.104 0.000 1.300 169 I CB -2.187 35.865 38.000 0.086 0.000 1.010 169 I HN 0.269 nan 8.210 nan 0.000 0.406 170 A N 0.805 123.629 122.820 0.006 0.000 1.901 170 A HA -0.378 3.942 4.320 0.000 0.000 0.227 170 A C 2.349 179.906 177.584 -0.045 0.000 1.551 170 A CA 3.021 55.047 52.037 -0.019 0.000 0.769 170 A CB -1.026 17.957 19.000 -0.029 0.000 0.845 170 A HN 0.310 nan 8.150 nan 0.000 0.481 171 K N -0.749 119.593 120.400 -0.098 0.000 2.066 171 K HA -0.311 4.009 4.320 0.000 0.000 0.221 171 K C 2.210 178.764 176.600 -0.077 0.000 1.056 171 K CA 2.140 58.353 56.287 -0.123 0.000 0.950 171 K CB -1.356 30.997 32.500 -0.245 0.000 0.726 171 K HN 0.672 nan 8.250 nan 0.000 0.456 172 A N 1.647 124.432 122.820 -0.059 0.000 1.891 172 A HA -0.342 3.978 4.320 0.000 0.000 0.221 172 A C 1.906 179.488 177.584 -0.003 0.000 1.394 172 A CA 3.200 55.233 52.037 -0.007 0.000 0.730 172 A CB -1.420 17.600 19.000 0.034 0.000 0.845 172 A HN 0.574 nan 8.150 nan 0.000 0.471 173 D N -0.991 119.410 120.400 0.002 0.000 2.120 173 D HA -0.244 4.396 4.640 0.000 0.000 0.191 173 D C 2.019 178.315 176.300 -0.006 0.000 0.994 173 D CA 1.650 55.652 54.000 0.003 0.000 0.838 173 D CB -0.729 40.073 40.800 0.005 0.000 0.976 173 D HN 0.734 nan 8.370 nan 0.000 0.447 174 Q N -0.342 119.449 119.800 -0.015 0.000 2.274 174 Q HA -0.293 4.047 4.340 0.000 0.000 0.217 174 Q C 1.788 177.775 176.000 -0.021 0.000 1.008 174 Q CA 1.391 57.182 55.803 -0.021 0.000 0.925 174 Q CB -0.216 28.502 28.738 -0.033 0.000 0.957 174 Q HN 0.269 nan 8.270 nan 0.000 0.416 175 L N -0.131 121.078 121.223 -0.023 0.000 2.056 175 L HA 0.068 4.408 4.340 0.000 0.000 0.202 175 L C 2.447 179.311 176.870 -0.010 0.000 1.086 175 L CA 1.934 56.761 54.840 -0.022 0.000 0.758 175 L CB -1.185 40.857 42.059 -0.028 0.000 0.912 175 L HN 0.280 nan 8.230 nan 0.000 0.446 176 A N -0.664 122.156 122.820 -0.001 0.000 1.971 176 A HA -0.357 3.963 4.320 0.000 0.000 0.222 176 A C 2.233 179.822 177.584 0.008 0.000 1.182 176 A CA 2.317 54.361 52.037 0.011 0.000 0.649 176 A CB -0.870 18.145 19.000 0.025 0.000 0.818 176 A HN 0.615 nan 8.150 nan 0.000 0.458 177 E N -0.086 120.116 120.200 0.004 0.000 2.012 177 E HA -0.268 4.082 4.350 0.000 0.000 0.197 177 E C 1.949 178.549 176.600 -0.000 0.000 1.007 177 E CA 1.630 58.031 56.400 0.002 0.000 0.816 177 E CB -0.227 29.472 29.700 -0.001 0.000 0.762 177 E HN 0.602 nan 8.360 nan 0.000 0.451 178 K N 0.302 120.699 120.400 -0.005 0.000 2.023 178 K HA -0.289 4.031 4.320 0.000 0.000 0.227 178 K C 2.299 178.896 176.600 -0.005 0.000 1.054 178 K CA 2.173 58.456 56.287 -0.007 0.000 0.977 178 K CB -0.367 32.126 32.500 -0.012 0.000 0.733 178 K HN -0.036 nan 8.250 nan 0.000 0.451 179 K N 1.418 121.815 120.400 -0.006 0.000 2.228 179 K HA -0.182 4.138 4.320 0.000 0.000 0.205 179 K C 1.742 178.343 176.600 0.003 0.000 1.045 179 K CA 1.611 57.895 56.287 -0.004 0.000 0.931 179 K CB -0.023 32.473 32.500 -0.007 0.000 0.727 179 K HN 0.303 nan 8.250 nan 0.000 0.458 180 E N -0.241 119.962 120.200 0.006 0.000 2.016 180 E HA -0.196 4.154 4.350 0.000 0.000 0.190 180 E C 2.035 178.637 176.600 0.005 0.000 0.985 180 E CA 1.099 57.504 56.400 0.008 0.000 0.802 180 E CB -0.209 29.497 29.700 0.009 0.000 0.762 180 E HN 0.364 nan 8.360 nan 0.000 0.448 181 Q N 0.894 120.695 119.800 0.002 0.000 2.224 181 Q HA -0.263 4.077 4.340 0.000 0.000 0.213 181 Q C 2.124 178.124 176.000 0.000 0.000 0.998 181 Q CA 1.388 57.191 55.803 0.001 0.000 0.895 181 Q CB -0.200 28.537 28.738 -0.002 0.000 0.926 181 Q HN 0.274 nan 8.270 nan 0.000 0.417 182 E N 0.754 120.953 120.200 -0.000 0.000 2.007 182 E HA -0.206 4.144 4.350 0.000 0.000 0.203 182 E C 2.040 178.641 176.600 0.002 0.000 1.020 182 E CA 1.587 57.986 56.400 -0.001 0.000 0.845 182 E CB -0.344 29.354 29.700 -0.003 0.000 0.779 182 E HN 0.505 nan 8.360 nan 0.000 0.466 183 I N 0.329 120.901 120.570 0.004 0.000 2.761 183 I HA -0.250 3.920 4.170 0.000 0.000 0.266 183 I C 1.912 178.032 176.117 0.006 0.000 1.239 183 I CA 0.800 62.104 61.300 0.006 0.000 1.451 183 I CB -0.499 37.507 38.000 0.010 0.000 1.096 183 I HN 0.029 nan 8.210 nan 0.000 0.465 184 L N -0.000 121.225 121.223 0.004 0.000 3.414 184 L HA 0.488 4.828 4.340 0.000 0.000 0.172 184 L C 1.747 178.618 176.870 0.002 0.000 1.268 184 L CA 0.174 55.016 54.840 0.004 0.000 0.871 184 L CB -1.408 40.653 42.059 0.004 0.000 1.470 184 L HN 0.128 nan 8.230 nan 0.000 0.600 185 G N 0.000 108.801 108.800 0.002 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.100 45.100 0.001 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925