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 2xcm_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHAAATETET FAFQAEINQL LSLIINTFYS NKEIFLRELI SNSSDALDKI DATA SEQUENCE RFESLTDKSK LDAQPELFIH IIPDKATSTL TIVDSGIGMT KSDLVNNLGT DATA SEQUENCE IARSGTKEFM EALAAGADVS MIGQFGVGFY SAYLVAERVV VTTKHNDDEQ DATA SEQUENCE YVWESQAGGS FTVTRDTSGE QLGRGTKMVL YLKDDQMEYL EERRIKDLVK DATA SEQUENCE KHSEFISYPI SLW 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.253 175.328 -0.125 0.000 0.993 -2 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 -2 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 -1 H N 3.754 122.815 119.070 -0.014 0.000 2.638 -1 H HA 0.446 5.002 4.556 0.000 0.000 0.303 -1 H C -0.205 175.149 175.328 0.044 0.000 1.034 -1 H CA -0.126 55.959 56.048 0.063 0.000 1.225 -1 H CB 1.261 31.023 29.762 -0.001 0.000 1.394 -1 H HN 0.669 nan 8.280 nan 0.000 0.477 0 A N 2.549 125.541 122.820 0.287 0.000 2.477 0 A HA 0.459 4.779 4.320 0.000 0.000 0.246 0 A C 1.168 178.833 177.584 0.135 0.000 1.078 0 A CA 0.485 52.655 52.037 0.222 0.000 0.770 0 A CB -0.060 19.057 19.000 0.195 0.000 1.011 0 A HN 1.070 nan 8.150 nan 0.000 0.494 1 A N 0.754 123.631 122.820 0.095 0.000 3.141 1 A HA 0.085 4.405 4.320 0.000 0.000 0.242 1 A C 1.060 178.675 177.584 0.051 0.000 1.313 1 A CA 0.850 52.926 52.037 0.066 0.000 1.060 1 A CB -1.986 17.051 19.000 0.062 0.000 1.153 1 A HN 2.600 nan 8.150 nan 0.000 0.847 2 A N 0.187 123.035 122.820 0.047 0.000 3.046 2 A HA 0.525 4.846 4.320 0.000 0.000 0.259 2 A C 0.723 178.323 177.584 0.026 0.000 1.843 2 A CA 1.319 53.366 52.037 0.017 0.000 1.451 2 A CB -0.907 18.090 19.000 -0.005 0.000 1.025 2 A HN 1.404 nan 8.150 nan 0.000 0.625 3 T N -0.538 114.035 114.554 0.033 0.000 3.477 3 T HA 0.491 4.841 4.350 0.000 0.000 0.277 3 T C 0.557 175.280 174.700 0.039 0.000 1.090 3 T CA 0.553 62.684 62.100 0.053 0.000 1.635 3 T CB -0.198 68.708 68.868 0.064 0.000 0.817 3 T HN 0.798 nan 8.240 nan 0.000 0.609 4 E N 0.731 120.946 120.200 0.026 0.000 3.277 4 E HA 0.635 4.985 4.350 0.000 0.000 0.426 4 E C 0.220 176.836 176.600 0.027 0.000 0.326 4 E CA 0.055 56.463 56.400 0.013 0.000 2.454 4 E CB -0.305 29.388 29.700 -0.011 0.000 2.219 4 E HN 0.408 nan 8.360 nan 0.000 0.459 5 T N 0.600 115.156 114.554 0.003 0.000 2.848 5 T HA 0.512 4.862 4.350 0.000 0.000 0.285 5 T C -1.117 173.556 174.700 -0.045 0.000 0.995 5 T CA -0.306 61.798 62.100 0.008 0.000 0.970 5 T CB 1.339 70.199 68.868 -0.012 0.000 0.976 5 T HN 0.416 nan 8.240 nan 0.000 0.441 6 E N 1.597 121.779 120.200 -0.029 0.000 2.191 6 E HA 0.500 4.851 4.350 0.000 0.000 0.278 6 E C -0.743 175.651 176.600 -0.343 0.000 0.972 6 E CA -0.514 55.758 56.400 -0.214 0.000 0.804 6 E CB 0.967 30.587 29.700 -0.134 0.000 1.110 6 E HN 0.442 nan 8.360 nan 0.000 0.394 7 T N 3.811 118.019 114.554 -0.577 0.000 2.794 7 T HA 0.481 4.831 4.350 0.000 0.000 0.280 7 T C -1.054 173.103 174.700 -0.905 0.000 0.987 7 T CA -0.392 61.376 62.100 -0.553 0.000 0.993 7 T CB 0.245 68.902 68.868 -0.352 0.000 0.939 7 T HN 0.224 nan 8.240 nan 0.000 0.449 8 F N 1.230 120.734 119.950 -0.743 0.000 2.551 8 F HA 0.688 5.215 4.527 0.000 0.000 0.316 8 F C 0.441 175.824 175.800 -0.695 0.000 1.089 8 F CA -1.271 56.263 58.000 -0.778 0.000 0.915 8 F CB 1.369 39.630 39.000 -1.231 0.000 1.186 8 F HN 0.609 nan 8.300 nan 0.000 0.456 9 A N 2.242 124.940 122.820 -0.203 0.000 2.340 9 A HA 0.621 4.941 4.320 0.000 0.000 0.268 9 A C -0.797 176.801 177.584 0.024 0.000 1.100 9 A CA -0.324 51.652 52.037 -0.101 0.000 0.803 9 A CB 0.044 19.034 19.000 -0.016 0.000 1.043 9 A HN 0.529 nan 8.150 nan 0.000 0.488 10 F N 0.863 120.943 119.950 0.216 0.000 2.450 10 F HA 0.161 4.688 4.527 0.000 0.000 0.339 10 F C 1.395 177.281 175.800 0.144 0.000 1.146 10 F CA 0.444 58.597 58.000 0.255 0.000 1.267 10 F CB 0.562 39.675 39.000 0.188 0.000 1.178 10 F HN 0.487 nan 8.300 nan 0.000 0.585 11 Q N 1.449 121.460 119.800 0.352 0.000 2.361 11 Q HA 0.106 4.446 4.340 0.000 0.000 0.276 11 Q C 1.263 177.348 176.000 0.140 0.000 1.022 11 Q CA 0.506 56.426 55.803 0.195 0.000 0.898 11 Q CB 0.749 29.580 28.738 0.155 0.000 1.246 11 Q HN 0.877 nan 8.270 nan 0.000 0.410 12 A N 3.887 126.762 122.820 0.093 0.000 1.929 12 A HA -0.305 4.015 4.320 0.000 0.000 0.221 12 A C 1.687 179.285 177.584 0.024 0.000 1.211 12 A CA 2.353 54.423 52.037 0.054 0.000 0.657 12 A CB -0.381 18.642 19.000 0.039 0.000 0.827 12 A HN 0.854 nan 8.150 nan 0.000 0.462 13 E N -1.067 119.145 120.200 0.020 0.000 2.208 13 E HA -0.047 4.303 4.350 0.000 0.000 0.193 13 E C 1.811 178.373 176.600 -0.062 0.000 0.988 13 E CA 0.886 57.280 56.400 -0.010 0.000 0.828 13 E CB -0.178 29.527 29.700 0.009 0.000 0.763 13 E HN 0.761 nan 8.360 nan 0.000 0.478 14 I N 1.244 121.765 120.570 -0.082 0.000 2.480 14 I HA -0.177 3.993 4.170 0.000 0.000 0.251 14 I C 1.926 177.844 176.117 -0.332 0.000 1.124 14 I CA 0.350 61.490 61.300 -0.267 0.000 1.444 14 I CB -0.096 37.737 38.000 -0.279 0.000 1.098 14 I HN 0.031 nan 8.210 nan 0.000 0.428 15 N N 0.919 119.525 118.700 -0.156 0.000 2.104 15 N HA -0.214 4.526 4.740 0.000 0.000 0.190 15 N C 1.845 177.281 175.510 -0.123 0.000 1.024 15 N CA 1.425 54.400 53.050 -0.126 0.000 0.853 15 N CB -0.305 38.187 38.487 0.007 0.000 1.008 15 N HN 0.460 nan 8.380 nan 0.000 0.424 16 Q N 0.296 120.044 119.800 -0.087 0.000 2.020 16 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 16 Q C 2.112 178.059 176.000 -0.088 0.000 0.982 16 Q CA 0.998 56.760 55.803 -0.070 0.000 0.838 16 Q CB -0.293 28.416 28.738 -0.048 0.000 0.899 16 Q HN 0.215 nan 8.270 nan 0.000 0.423 17 L N 0.547 121.701 121.223 -0.115 0.000 1.990 17 L HA -0.226 4.114 4.340 0.000 0.000 0.213 17 L C 1.986 178.789 176.870 -0.112 0.000 1.072 17 L CA 1.681 56.463 54.840 -0.097 0.000 0.755 17 L CB -0.716 41.259 42.059 -0.140 0.000 0.889 17 L HN 0.206 nan 8.230 nan 0.000 0.432 18 L N -0.207 120.877 121.223 -0.231 0.000 2.012 18 L HA -0.213 4.127 4.340 0.000 0.000 0.210 18 L C 2.941 179.746 176.870 -0.108 0.000 1.073 18 L CA 2.166 56.869 54.840 -0.229 0.000 0.748 18 L CB -1.602 40.218 42.059 -0.398 0.000 0.891 18 L HN 0.696 nan 8.230 nan 0.000 0.431 19 S N -1.266 114.381 115.700 -0.089 0.000 2.382 19 S HA -0.193 4.278 4.470 0.000 0.000 0.228 19 S C 2.048 176.650 174.600 0.003 0.000 1.027 19 S CA 1.059 59.237 58.200 -0.037 0.000 0.991 19 S CB -0.863 62.317 63.200 -0.033 0.000 0.823 19 S HN 0.269 nan 8.310 nan 0.000 0.469 20 L N 1.585 122.810 121.223 0.005 0.000 2.046 20 L HA 0.142 4.482 4.340 0.000 0.000 0.208 20 L C 2.303 179.262 176.870 0.148 0.000 1.077 20 L CA 1.518 56.386 54.840 0.048 0.000 0.747 20 L CB -0.628 41.440 42.059 0.015 0.000 0.896 20 L HN 0.375 nan 8.230 nan 0.000 0.432 21 I N -1.075 119.571 120.570 0.127 0.000 2.315 21 I HA -0.270 3.900 4.170 0.000 0.000 0.248 21 I C 2.019 178.258 176.117 0.204 0.000 1.117 21 I CA 0.700 62.107 61.300 0.179 0.000 1.404 21 I CB -0.161 37.896 38.000 0.095 0.000 1.071 21 I HN 0.224 nan 8.210 nan 0.000 0.419 22 I N 0.384 121.027 120.570 0.122 0.000 2.480 22 I HA -0.132 4.038 4.170 0.000 0.000 0.251 22 I C 1.236 177.417 176.117 0.107 0.000 1.124 22 I CA 1.526 62.893 61.300 0.112 0.000 1.444 22 I CB -1.200 36.839 38.000 0.064 0.000 1.098 22 I HN 0.277 nan 8.210 nan 0.000 0.428 23 N N -0.088 118.661 118.700 0.083 0.000 2.203 23 N HA 0.006 4.746 4.740 0.000 0.000 0.207 23 N C 0.450 175.976 175.510 0.027 0.000 1.130 23 N CA -0.051 53.030 53.050 0.052 0.000 0.861 23 N CB 0.629 39.133 38.487 0.028 0.000 1.005 23 N HN 0.298 nan 8.380 nan 0.000 0.507 24 T N -2.003 112.556 114.554 0.009 0.000 2.912 24 T HA 0.391 4.741 4.350 0.000 0.000 0.288 24 T C -0.775 173.757 174.700 -0.280 0.000 1.030 24 T CA -0.902 61.108 62.100 -0.150 0.000 1.020 24 T CB 1.203 69.916 68.868 -0.258 0.000 1.056 24 T HN 0.041 nan 8.240 nan 0.000 0.480 25 F N 3.444 123.159 119.950 -0.392 0.000 2.427 25 F HA 0.604 5.131 4.527 0.000 0.000 0.352 25 F C -1.562 173.942 175.800 -0.493 0.000 1.100 25 F CA -0.577 57.250 58.000 -0.289 0.000 1.191 25 F CB 0.421 39.337 39.000 -0.139 0.000 1.128 25 F HN 0.589 nan 8.300 nan 0.000 0.533 26 Y N 3.428 123.184 120.300 -0.908 0.000 2.391 26 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 26 Y C 0.820 176.098 175.900 -1.037 0.000 0.965 26 Y CA -0.819 56.838 58.100 -0.738 0.000 1.067 26 Y CB 2.067 40.355 38.460 -0.287 0.000 1.199 26 Y HN 0.593 nan 8.280 nan 0.000 0.450 27 S N -0.071 115.278 115.700 -0.584 0.000 2.593 27 S HA 0.015 4.485 4.470 0.000 0.000 0.217 27 S C 0.511 175.099 174.600 -0.020 0.000 0.966 27 S CA 0.349 58.407 58.200 -0.238 0.000 0.914 27 S CB -0.181 63.047 63.200 0.046 0.000 0.776 27 S HN 0.640 nan 8.310 nan 0.000 0.523 28 N N 1.082 119.779 118.700 -0.005 0.000 2.416 28 N HA 0.332 5.072 4.740 0.000 0.000 0.267 28 N C 0.484 176.030 175.510 0.060 0.000 1.294 28 N CA -0.183 52.900 53.050 0.054 0.000 0.891 28 N CB 0.256 38.771 38.487 0.047 0.000 1.238 28 N HN 0.383 nan 8.380 nan 0.000 0.508 29 K N 0.051 120.507 120.400 0.094 0.000 2.288 29 K HA -0.089 4.231 4.320 0.000 0.000 0.201 29 K C 1.336 178.045 176.600 0.182 0.000 1.048 29 K CA 0.886 57.237 56.287 0.105 0.000 0.956 29 K CB 0.251 32.825 32.500 0.122 0.000 0.746 29 K HN 0.463 nan 8.250 nan 0.000 0.461 30 E N 1.539 121.868 120.200 0.215 0.000 2.333 30 E HA -0.200 4.150 4.350 0.000 0.000 0.198 30 E C 1.741 178.322 176.600 -0.031 0.000 1.007 30 E CA 1.056 57.553 56.400 0.162 0.000 0.845 30 E CB -0.734 29.128 29.700 0.270 0.000 0.766 30 E HN 0.529 nan 8.360 nan 0.000 0.507 31 I N -0.385 120.177 120.570 -0.013 0.000 2.850 31 I HA -0.129 4.041 4.170 0.000 0.000 0.266 31 I C 2.276 178.272 176.117 -0.201 0.000 1.257 31 I CA 0.588 61.794 61.300 -0.157 0.000 1.465 31 I CB -0.761 37.138 38.000 -0.168 0.000 1.091 31 I HN 0.103 nan 8.210 nan 0.000 0.467 32 F N 1.105 120.941 119.950 -0.190 0.000 2.126 32 F HA -0.175 4.352 4.527 0.000 0.000 0.299 32 F C 1.964 177.652 175.800 -0.188 0.000 1.096 32 F CA 1.390 59.263 58.000 -0.213 0.000 1.255 32 F CB -1.144 37.700 39.000 -0.260 0.000 0.997 32 F HN 0.145 nan 8.300 nan 0.000 0.479 33 L N 1.302 121.572 121.223 -1.589 0.000 2.012 33 L HA -0.141 4.200 4.340 0.000 0.000 0.210 33 L C 2.839 179.445 176.870 -0.441 0.000 1.073 33 L CA 2.019 56.209 54.840 -1.085 0.000 0.748 33 L CB -1.030 40.430 42.059 -0.999 0.000 0.891 33 L HN 0.353 nan 8.230 nan 0.000 0.431 34 R N -0.690 119.613 120.500 -0.329 0.000 2.091 34 R HA -0.185 4.155 4.340 0.000 0.000 0.238 34 R C 2.019 178.221 176.300 -0.163 0.000 1.136 34 R CA 1.668 57.656 56.100 -0.187 0.000 0.959 34 R CB -0.245 29.929 30.300 -0.210 0.000 0.856 34 R HN 0.411 nan 8.270 nan 0.000 0.437 35 E N 0.798 120.892 120.200 -0.178 0.000 2.110 35 E HA -0.176 4.174 4.350 0.000 0.000 0.193 35 E C 2.099 178.638 176.600 -0.102 0.000 0.988 35 E CA 1.080 57.402 56.400 -0.129 0.000 0.804 35 E CB -0.160 29.468 29.700 -0.121 0.000 0.745 35 E HN 0.462 nan 8.360 nan 0.000 0.458 36 L N 0.004 121.161 121.223 -0.111 0.000 2.131 36 L HA -0.022 4.318 4.340 0.000 0.000 0.206 36 L C 2.528 179.353 176.870 -0.074 0.000 1.087 36 L CA 0.560 55.355 54.840 -0.076 0.000 0.767 36 L CB -0.335 41.689 42.059 -0.059 0.000 0.917 36 L HN 0.058 nan 8.230 nan 0.000 0.441 37 I N -0.483 120.036 120.570 -0.086 0.000 2.286 37 I HA -0.296 3.875 4.170 0.000 0.000 0.248 37 I C 2.878 178.971 176.117 -0.040 0.000 1.115 37 I CA 1.312 62.578 61.300 -0.056 0.000 1.392 37 I CB -0.194 37.776 38.000 -0.051 0.000 1.065 37 I HN 0.230 nan 8.210 nan 0.000 0.418 38 S N 1.139 116.808 115.700 -0.053 0.000 2.368 38 S HA -0.201 4.269 4.470 0.000 0.000 0.225 38 S C 1.900 176.471 174.600 -0.048 0.000 1.030 38 S CA 1.780 59.954 58.200 -0.043 0.000 0.999 38 S CB -0.280 62.885 63.200 -0.059 0.000 0.844 38 S HN 0.406 nan 8.310 nan 0.000 0.459 39 N N 1.219 119.881 118.700 -0.063 0.000 2.188 39 N HA 0.016 4.756 4.740 0.000 0.000 0.184 39 N C 1.959 177.417 175.510 -0.087 0.000 1.018 39 N CA 1.401 54.407 53.050 -0.074 0.000 0.858 39 N CB -0.779 37.665 38.487 -0.071 0.000 0.989 39 N HN 0.398 nan 8.380 nan 0.000 0.426 40 S N 0.089 115.737 115.700 -0.085 0.000 2.356 40 S HA -0.112 4.359 4.470 0.000 0.000 0.223 40 S C 2.087 176.611 174.600 -0.127 0.000 1.032 40 S CA 1.135 59.264 58.200 -0.119 0.000 1.005 40 S CB -0.397 62.736 63.200 -0.112 0.000 0.867 40 S HN 0.390 nan 8.310 nan 0.000 0.449 41 S N 1.488 117.160 115.700 -0.047 0.000 2.359 41 S HA -0.186 4.284 4.470 0.000 0.000 0.224 41 S C 1.481 176.092 174.600 0.019 0.000 1.035 41 S CA 1.576 59.804 58.200 0.047 0.000 1.018 41 S CB -0.623 62.651 63.200 0.124 0.000 0.876 41 S HN 0.390 nan 8.310 nan 0.000 0.448 42 D N 1.393 121.781 120.400 -0.021 0.000 2.123 42 D HA -0.023 4.617 4.640 0.000 0.000 0.196 42 D C 2.212 178.470 176.300 -0.069 0.000 0.992 42 D CA 1.388 55.366 54.000 -0.037 0.000 0.833 42 D CB -0.702 40.064 40.800 -0.057 0.000 0.954 42 D HN 0.508 nan 8.370 nan 0.000 0.455 43 A N 0.350 123.105 122.820 -0.109 0.000 1.930 43 A HA -0.083 4.237 4.320 0.000 0.000 0.217 43 A C 2.359 179.836 177.584 -0.179 0.000 1.175 43 A CA 0.795 52.752 52.037 -0.133 0.000 0.627 43 A CB -0.680 18.229 19.000 -0.151 0.000 0.815 43 A HN 0.194 nan 8.150 nan 0.000 0.443 44 L N -0.481 120.575 121.223 -0.278 0.000 2.056 44 L HA -0.179 4.161 4.340 0.000 0.000 0.207 44 L C 2.100 178.825 176.870 -0.242 0.000 1.078 44 L CA 1.316 55.883 54.840 -0.455 0.000 0.749 44 L CB -0.634 40.793 42.059 -1.054 0.000 0.901 44 L HN 0.259 nan 8.230 nan 0.000 0.433 45 D N 0.431 120.797 120.400 -0.055 0.000 2.116 45 D HA -0.202 4.438 4.640 0.000 0.000 0.193 45 D C 2.184 178.522 176.300 0.064 0.000 0.998 45 D CA 1.341 55.395 54.000 0.090 0.000 0.836 45 D CB -0.097 40.747 40.800 0.074 0.000 0.951 45 D HN 0.269 nan 8.370 nan 0.000 0.449 46 K N -0.117 120.290 120.400 0.011 0.000 2.009 46 K HA -0.139 4.181 4.320 0.000 0.000 0.210 46 K C 2.129 178.766 176.600 0.063 0.000 1.049 46 K CA 0.669 56.984 56.287 0.047 0.000 0.929 46 K CB -0.202 32.301 32.500 0.006 0.000 0.714 46 K HN 0.068 nan 8.250 nan 0.000 0.440 47 I N 1.477 122.033 120.570 -0.022 0.000 2.394 47 I HA -0.193 3.978 4.170 0.000 0.000 0.251 47 I C 2.316 178.425 176.117 -0.014 0.000 1.136 47 I CA 1.156 62.426 61.300 -0.050 0.000 1.425 47 I CB -0.228 37.698 38.000 -0.123 0.000 1.079 47 I HN 0.048 nan 8.210 nan 0.000 0.425 48 R N -0.415 120.095 120.500 0.018 0.000 2.073 48 R HA -0.250 4.090 4.340 0.000 0.000 0.234 48 R C 2.456 178.820 176.300 0.107 0.000 1.134 48 R CA 2.148 58.290 56.100 0.069 0.000 0.952 48 R CB -0.724 29.660 30.300 0.139 0.000 0.850 48 R HN 0.379 nan 8.270 nan 0.000 0.433 49 F N 1.617 121.566 119.950 -0.003 0.000 2.075 49 F HA -0.198 4.329 4.527 0.000 0.000 0.297 49 F C 2.090 177.883 175.800 -0.011 0.000 1.113 49 F CA 1.911 59.909 58.000 -0.003 0.000 1.218 49 F CB -0.071 38.927 39.000 -0.004 0.000 0.984 49 F HN 0.133 nan 8.300 nan 0.000 0.472 50 E N -0.163 120.027 120.200 -0.016 0.000 2.130 50 E HA -0.281 4.069 4.350 0.000 0.000 0.196 50 E C 2.272 178.784 176.600 -0.146 0.000 0.998 50 E CA 1.663 57.992 56.400 -0.119 0.000 0.806 50 E CB -0.361 29.320 29.700 -0.031 0.000 0.738 50 E HN 0.521 nan 8.360 nan 0.000 0.459 51 S N 0.731 116.375 115.700 -0.093 0.000 2.447 51 S HA -0.083 4.387 4.470 0.000 0.000 0.233 51 S C 2.034 176.576 174.600 -0.096 0.000 1.006 51 S CA 0.476 58.629 58.200 -0.078 0.000 0.957 51 S CB -0.388 62.786 63.200 -0.043 0.000 0.773 51 S HN 0.196 nan 8.310 nan 0.000 0.507 52 L N 1.729 122.868 121.223 -0.141 0.000 2.127 52 L HA -0.062 4.278 4.340 0.000 0.000 0.211 52 L C 2.784 179.566 176.870 -0.147 0.000 1.089 52 L CA 1.648 56.403 54.840 -0.141 0.000 0.757 52 L CB -1.126 40.822 42.059 -0.185 0.000 0.899 52 L HN 0.636 nan 8.230 nan 0.000 0.434 53 T N -5.426 109.014 114.554 -0.189 0.000 3.069 53 T HA 0.091 4.441 4.350 0.000 0.000 0.252 53 T C 0.131 174.771 174.700 -0.099 0.000 1.053 53 T CA -0.264 61.749 62.100 -0.145 0.000 0.964 53 T CB 0.202 68.964 68.868 -0.176 0.000 1.005 53 T HN 0.066 nan 8.240 nan 0.000 0.532 54 D N 0.072 120.418 120.400 -0.091 0.000 2.318 54 D HA 0.366 5.006 4.640 0.000 0.000 0.233 54 D C 0.949 177.217 176.300 -0.053 0.000 1.348 54 D CA -0.055 53.907 54.000 -0.063 0.000 0.983 54 D CB 1.100 41.864 40.800 -0.060 0.000 1.416 54 D HN 0.107 nan 8.370 nan 0.000 0.558 55 K N 0.998 121.374 120.400 -0.041 0.000 2.113 55 K HA -0.167 4.153 4.320 0.000 0.000 0.208 55 K C 1.764 178.348 176.600 -0.028 0.000 1.047 55 K CA 2.207 58.476 56.287 -0.031 0.000 0.928 55 K CB -0.974 31.512 32.500 -0.022 0.000 0.716 55 K HN 0.515 nan 8.250 nan 0.000 0.446 56 S N 0.290 115.973 115.700 -0.028 0.000 2.555 56 S HA -0.059 4.411 4.470 0.000 0.000 0.230 56 S C 1.790 176.371 174.600 -0.033 0.000 0.978 56 S CA 0.714 58.900 58.200 -0.024 0.000 0.934 56 S CB 0.083 63.271 63.200 -0.020 0.000 0.766 56 S HN 0.476 nan 8.310 nan 0.000 0.533 57 K N 1.368 121.741 120.400 -0.044 0.000 2.281 57 K HA 0.106 4.426 4.320 0.000 0.000 0.203 57 K C 1.556 178.118 176.600 -0.064 0.000 1.046 57 K CA 0.800 57.051 56.287 -0.060 0.000 0.938 57 K CB -0.464 31.995 32.500 -0.069 0.000 0.737 57 K HN 0.501 nan 8.250 nan 0.000 0.458 58 L N 0.555 121.751 121.223 -0.046 0.000 2.567 58 L HA -0.025 4.315 4.340 0.000 0.000 0.225 58 L C 1.240 178.095 176.870 -0.025 0.000 1.119 58 L CA -0.058 54.757 54.840 -0.041 0.000 0.871 58 L CB -0.164 41.880 42.059 -0.026 0.000 1.036 58 L HN -0.022 nan 8.230 nan 0.000 0.459 59 D N 1.676 122.064 120.400 -0.021 0.000 2.154 59 D HA -0.258 4.382 4.640 0.000 0.000 0.190 59 D C 2.176 178.474 176.300 -0.002 0.000 1.003 59 D CA 1.876 55.871 54.000 -0.008 0.000 0.849 59 D CB 0.027 40.822 40.800 -0.009 0.000 0.942 59 D HN 0.328 nan 8.370 nan 0.000 0.446 60 A N -0.799 122.014 122.820 -0.011 0.000 2.178 60 A HA -0.101 4.219 4.320 0.000 0.000 0.218 60 A C 0.933 178.524 177.584 0.012 0.000 1.157 60 A CA 1.082 53.118 52.037 -0.002 0.000 0.689 60 A CB 0.168 19.160 19.000 -0.013 0.000 0.787 60 A HN 0.070 nan 8.150 nan 0.000 0.465 61 Q N -1.920 117.885 119.800 0.009 0.000 3.429 61 Q HA 0.167 4.507 4.340 0.000 0.000 0.190 61 Q C -2.564 173.457 176.000 0.035 0.000 0.807 61 Q CA -0.924 54.903 55.803 0.040 0.000 0.854 61 Q CB 1.330 30.077 28.738 0.015 0.000 1.481 61 Q HN 0.190 nan 8.270 nan 0.000 0.463 62 P HA -0.080 nan 4.420 nan 0.000 0.222 62 P C -0.004 177.336 177.300 0.068 0.000 1.147 62 P CA 0.931 64.058 63.100 0.045 0.000 0.790 62 P CB 0.612 32.341 31.700 0.048 0.000 0.780 63 E N -0.526 119.752 120.200 0.130 0.000 2.231 63 E HA 0.339 4.689 4.350 0.000 0.000 0.277 63 E C -0.448 176.242 176.600 0.150 0.000 0.999 63 E CA -0.361 56.156 56.400 0.194 0.000 0.827 63 E CB 0.410 30.288 29.700 0.296 0.000 1.101 63 E HN 0.011 nan 8.360 nan 0.000 0.393 64 L N 5.628 126.915 121.223 0.108 0.000 2.262 64 L HA 0.494 4.835 4.340 0.000 0.000 0.288 64 L C -0.780 176.111 176.870 0.035 0.000 1.035 64 L CA -0.668 54.123 54.840 -0.080 0.000 0.820 64 L CB -0.381 41.647 42.059 -0.051 0.000 1.204 64 L HN 0.489 nan 8.230 nan 0.000 0.424 65 F N 2.327 122.192 119.950 -0.142 0.000 2.685 65 F HA 0.770 5.297 4.527 0.000 0.000 0.315 65 F C -1.158 174.516 175.800 -0.211 0.000 1.126 65 F CA -1.314 56.614 58.000 -0.121 0.000 0.950 65 F CB 1.421 40.325 39.000 -0.159 0.000 1.360 65 F HN 0.036 nan 8.300 nan 0.000 0.469 66 I N 1.419 122.092 120.570 0.172 0.000 2.478 66 I HA 0.351 4.521 4.170 0.000 0.000 0.287 66 I C -1.251 175.003 176.117 0.228 0.000 1.042 66 I CA -0.476 60.874 61.300 0.084 0.000 1.067 66 I CB 1.945 39.979 38.000 0.057 0.000 1.233 66 I HN 0.705 nan 8.210 nan 0.000 0.431 67 H N 6.202 125.359 119.070 0.144 0.000 2.459 67 H HA 0.606 5.162 4.556 0.000 0.000 0.332 67 H C -0.723 174.523 175.328 -0.137 0.000 1.094 67 H CA -0.845 55.155 56.048 -0.081 0.000 1.224 67 H CB 2.296 31.792 29.762 -0.444 0.000 1.449 67 H HN 0.376 nan 8.280 nan 0.000 0.484 68 I N 4.794 125.391 120.570 0.045 0.000 2.378 68 I HA 0.287 4.457 4.170 0.000 0.000 0.291 68 I C -0.472 175.636 176.117 -0.015 0.000 0.992 68 I CA -0.472 60.836 61.300 0.013 0.000 1.154 68 I CB 1.585 39.624 38.000 0.066 0.000 1.315 68 I HN 0.451 nan 8.210 nan 0.000 0.448 69 I N 7.819 128.350 120.570 -0.065 0.000 2.542 69 I HA 0.303 4.473 4.170 0.000 0.000 0.278 69 I C -2.585 173.536 176.117 0.007 0.000 1.069 69 I CA -1.758 59.512 61.300 -0.051 0.000 1.100 69 I CB 1.586 39.434 38.000 -0.253 0.000 1.204 69 I HN 0.234 nan 8.210 nan 0.000 0.470 70 P HA 0.271 nan 4.420 nan 0.000 0.284 70 P C -1.085 176.244 177.300 0.048 0.000 1.253 70 P CA -0.159 62.973 63.100 0.054 0.000 0.800 70 P CB 1.090 32.837 31.700 0.079 0.000 0.961 71 D N 1.426 121.840 120.400 0.022 0.000 2.476 71 D HA 0.177 4.817 4.640 0.000 0.000 0.251 71 D C 0.588 176.900 176.300 0.020 0.000 1.291 71 D CA -0.498 53.516 54.000 0.024 0.000 0.939 71 D CB 1.011 41.816 40.800 0.008 0.000 1.221 71 D HN -0.010 nan 8.370 nan 0.000 0.567 72 K N 1.849 122.267 120.400 0.030 0.000 2.148 72 K HA 0.004 4.324 4.320 0.000 0.000 0.204 72 K C 1.863 178.481 176.600 0.030 0.000 1.050 72 K CA 1.116 57.420 56.287 0.029 0.000 0.942 72 K CB 0.156 32.673 32.500 0.029 0.000 0.724 72 K HN 0.464 nan 8.250 nan 0.000 0.446 73 A N 0.664 123.502 122.820 0.031 0.000 1.940 73 A HA -0.170 4.150 4.320 0.000 0.000 0.219 73 A C 2.050 179.659 177.584 0.042 0.000 1.176 73 A CA 2.269 54.327 52.037 0.035 0.000 0.631 73 A CB -0.718 18.304 19.000 0.035 0.000 0.814 73 A HN 0.456 nan 8.150 nan 0.000 0.446 74 T N -5.214 109.361 114.554 0.036 0.000 3.054 74 T HA 0.316 4.666 4.350 0.000 0.000 0.255 74 T C 0.511 175.238 174.700 0.046 0.000 1.035 74 T CA 0.757 62.888 62.100 0.052 0.000 0.941 74 T CB -0.022 68.871 68.868 0.042 0.000 1.026 74 T HN 0.586 nan 8.240 nan 0.000 0.533 75 S N 0.537 116.253 115.700 0.026 0.000 3.706 75 S HA -0.125 4.345 4.470 0.000 0.000 0.363 75 S C 0.052 174.632 174.600 -0.033 0.000 0.999 75 S CA 0.757 58.972 58.200 0.025 0.000 1.143 75 S CB -2.015 61.223 63.200 0.063 0.000 0.902 75 S HN 0.788 nan 8.310 nan 0.000 0.476 76 T N 1.535 116.036 114.554 -0.088 0.000 2.881 76 T HA 0.577 4.927 4.350 0.000 0.000 0.290 76 T C -0.802 173.824 174.700 -0.123 0.000 1.000 76 T CA -0.485 61.483 62.100 -0.221 0.000 0.978 76 T CB 1.181 69.830 68.868 -0.365 0.000 0.997 76 T HN 0.345 nan 8.240 nan 0.000 0.443 77 L N 4.900 126.053 121.223 -0.116 0.000 2.294 77 L HA 0.654 4.995 4.340 0.000 0.000 0.283 77 L C 0.046 176.881 176.870 -0.058 0.000 1.015 77 L CA -0.363 54.457 54.840 -0.034 0.000 0.831 77 L CB 1.244 43.331 42.059 0.046 0.000 1.217 77 L HN 0.768 nan 8.230 nan 0.000 0.420 78 T N 4.079 118.599 114.554 -0.057 0.000 2.888 78 T HA 0.676 5.026 4.350 0.000 0.000 0.284 78 T C -0.496 174.175 174.700 -0.049 0.000 1.017 78 T CA -0.562 61.501 62.100 -0.062 0.000 1.022 78 T CB 1.546 70.365 68.868 -0.081 0.000 1.013 78 T HN 0.443 nan 8.240 nan 0.000 0.465 79 I N 3.059 123.607 120.570 -0.038 0.000 2.466 79 I HA 0.524 4.694 4.170 0.000 0.000 0.289 79 I C -0.922 175.168 176.117 -0.045 0.000 1.026 79 I CA -1.206 60.074 61.300 -0.034 0.000 1.078 79 I CB 2.292 40.279 38.000 -0.022 0.000 1.249 79 I HN 0.436 nan 8.210 nan 0.000 0.429 80 V N 4.555 124.441 119.914 -0.046 0.000 2.604 80 V HA 0.495 4.616 4.120 0.000 0.000 0.305 80 V C -0.866 175.162 176.094 -0.109 0.000 1.043 80 V CA -0.521 61.748 62.300 -0.053 0.000 0.888 80 V CB 2.077 33.898 31.823 -0.004 0.000 0.995 80 V HN 0.900 nan 8.190 nan 0.000 0.429 81 D N 1.652 121.926 120.400 -0.209 0.000 2.523 81 D HA 0.520 5.160 4.640 0.000 0.000 0.236 81 D C 0.001 175.956 176.300 -0.575 0.000 1.094 81 D CA -0.514 53.243 54.000 -0.406 0.000 0.942 81 D CB 1.998 42.616 40.800 -0.304 0.000 1.447 81 D HN 0.428 nan 8.370 nan 0.000 0.479 82 S N -0.706 114.464 115.700 -0.884 0.000 2.506 82 S HA 0.493 4.963 4.470 0.000 0.000 0.245 82 S C 0.910 175.230 174.600 -0.466 0.000 1.088 82 S CA -0.597 57.171 58.200 -0.719 0.000 1.099 82 S CB -0.245 62.350 63.200 -1.008 0.000 0.805 82 S HN 0.692 nan 8.310 nan 0.000 0.461 83 G N 1.256 109.824 108.800 -0.387 0.000 2.529 83 G HA2 0.372 4.332 3.960 0.000 0.000 0.277 83 G HA3 0.372 4.332 3.960 0.000 0.000 0.277 83 G C 0.732 175.502 174.900 -0.218 0.000 1.383 83 G CA -0.569 44.352 45.100 -0.298 0.000 1.050 83 G HN 0.437 nan 8.290 nan 0.000 0.526 84 I N -0.152 120.319 120.570 -0.165 0.000 2.567 84 I HA 0.133 4.303 4.170 0.000 0.000 0.257 84 I C 1.465 177.521 176.117 -0.101 0.000 1.184 84 I CA 1.458 62.674 61.300 -0.140 0.000 1.451 84 I CB -0.582 37.377 38.000 -0.069 0.000 1.089 84 I HN 0.965 nan 8.210 nan 0.000 0.441 85 G N 0.919 109.679 108.800 -0.066 0.000 2.855 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.352 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.352 85 G C -0.491 174.465 174.900 0.094 0.000 1.415 85 G CA -0.152 44.947 45.100 -0.002 0.000 0.871 85 G HN 0.262 nan 8.290 nan 0.000 0.543 86 M N 0.938 120.573 119.600 0.058 0.000 2.393 86 M HA 0.465 4.945 4.480 0.000 0.000 0.299 86 M C 0.809 177.083 176.300 -0.043 0.000 1.103 86 M CA -0.355 54.929 55.300 -0.027 0.000 0.910 86 M CB 2.531 35.061 32.600 -0.117 0.000 1.659 86 M HN 1.082 nan 8.290 nan 0.000 0.445 87 T N -1.644 112.788 114.554 -0.204 0.000 2.766 87 T HA 0.183 4.533 4.350 0.000 0.000 0.295 87 T C 1.024 175.589 174.700 -0.225 0.000 1.024 87 T CA -0.453 61.526 62.100 -0.202 0.000 1.018 87 T CB 1.056 69.742 68.868 -0.304 0.000 1.002 87 T HN 0.859 nan 8.240 nan 0.000 0.532 88 K N 0.277 120.452 120.400 -0.375 0.000 2.074 88 K HA -0.171 4.149 4.320 0.000 0.000 0.209 88 K C 2.485 178.902 176.600 -0.304 0.000 1.048 88 K CA 1.757 57.706 56.287 -0.563 0.000 0.926 88 K CB -0.624 31.291 32.500 -0.974 0.000 0.713 88 K HN 0.559 nan 8.250 nan 0.000 0.444 89 S N 0.886 116.441 115.700 -0.242 0.000 2.370 89 S HA -0.147 4.323 4.470 0.000 0.000 0.226 89 S C 1.303 175.802 174.600 -0.168 0.000 1.033 89 S CA 1.678 59.775 58.200 -0.173 0.000 1.011 89 S CB -0.360 62.755 63.200 -0.142 0.000 0.852 89 S HN 0.396 nan 8.310 nan 0.000 0.457 90 D N 1.278 121.566 120.400 -0.188 0.000 2.123 90 D HA -0.082 4.558 4.640 0.000 0.000 0.196 90 D C 1.942 178.122 176.300 -0.201 0.000 0.992 90 D CA 0.839 54.729 54.000 -0.184 0.000 0.833 90 D CB -0.450 40.234 40.800 -0.193 0.000 0.954 90 D HN 0.342 nan 8.370 nan 0.000 0.455 91 L N 0.294 121.399 121.223 -0.197 0.000 1.989 91 L HA -0.172 4.169 4.340 0.000 0.000 0.211 91 L C 2.594 179.364 176.870 -0.167 0.000 1.071 91 L CA 0.808 55.527 54.840 -0.201 0.000 0.749 91 L CB -0.462 41.562 42.059 -0.059 0.000 0.890 91 L HN -0.038 nan 8.230 nan 0.000 0.431 92 V N -0.056 119.771 119.914 -0.145 0.000 2.307 92 V HA -0.253 3.867 4.120 0.000 0.000 0.245 92 V C 2.242 178.280 176.094 -0.094 0.000 1.045 92 V CA 1.817 64.012 62.300 -0.175 0.000 1.024 92 V CB -0.676 30.896 31.823 -0.419 0.000 0.651 92 V HN 0.471 nan 8.190 nan 0.000 0.449 93 N N 0.806 119.442 118.700 -0.106 0.000 2.106 93 N HA -0.123 4.617 4.740 0.000 0.000 0.188 93 N C 1.630 177.100 175.510 -0.068 0.000 1.029 93 N CA 1.883 54.894 53.050 -0.064 0.000 0.848 93 N CB -0.488 37.955 38.487 -0.072 0.000 1.007 93 N HN 0.648 nan 8.380 nan 0.000 0.423 94 N N -0.121 118.495 118.700 -0.140 0.000 2.395 94 N HA 0.135 4.875 4.740 0.000 0.000 0.175 94 N C 0.176 175.543 175.510 -0.237 0.000 1.029 94 N CA 0.156 53.101 53.050 -0.174 0.000 0.897 94 N CB 0.503 38.854 38.487 -0.228 0.000 0.991 94 N HN 0.065 nan 8.380 nan 0.000 0.441 95 L N 0.206 121.229 121.223 -0.332 0.000 3.047 95 L HA 0.438 4.778 4.340 0.000 0.000 0.242 95 L C 0.686 177.490 176.870 -0.111 0.000 1.315 95 L CA -0.356 54.212 54.840 -0.453 0.000 1.042 95 L CB 0.700 42.073 42.059 -1.143 0.000 1.420 95 L HN 0.231 nan 8.230 nan 0.000 0.517 96 G N -1.090 107.822 108.800 0.187 0.000 3.382 96 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 96 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 96 G C 0.815 176.036 174.900 0.534 0.000 1.025 96 G CA 0.232 45.677 45.100 0.574 0.000 0.869 96 G HN 0.164 nan 8.290 nan 0.000 0.458 97 T N 0.764 115.525 114.554 0.345 0.000 3.044 97 T HA 0.481 4.832 4.350 0.000 0.000 0.250 97 T C 0.501 175.306 174.700 0.174 0.000 1.081 97 T CA 0.405 62.671 62.100 0.277 0.000 1.040 97 T CB -0.080 68.912 68.868 0.206 0.000 0.962 97 T HN 0.253 nan 8.240 nan 0.000 0.506 98 I N 1.677 122.333 120.570 0.143 0.000 2.418 98 I HA 0.484 4.654 4.170 0.000 0.000 0.287 98 I C -0.252 175.929 176.117 0.106 0.000 1.008 98 I CA -1.138 60.222 61.300 0.101 0.000 1.104 98 I CB 1.819 39.854 38.000 0.059 0.000 1.264 98 I HN -0.054 nan 8.210 nan 0.000 0.438 99 A N 7.842 130.719 122.820 0.094 0.000 2.437 99 A HA 0.438 4.758 4.320 0.000 0.000 0.303 99 A C 0.435 178.061 177.584 0.070 0.000 1.324 99 A CA -0.600 51.486 52.037 0.082 0.000 0.983 99 A CB -0.141 18.900 19.000 0.067 0.000 1.142 99 A HN 0.680 nan 8.150 nan 0.000 0.541 100 R N 2.273 122.818 120.500 0.074 0.000 2.637 100 R HA 0.223 4.563 4.340 0.000 0.000 0.269 100 R C 0.977 177.322 176.300 0.074 0.000 1.089 100 R CA 0.279 56.417 56.100 0.063 0.000 1.177 100 R CB -0.433 29.899 30.300 0.052 0.000 1.091 100 R HN 0.649 nan 8.270 nan 0.000 0.540 101 S N 0.416 116.156 115.700 0.067 0.000 2.400 101 S HA -0.134 4.336 4.470 0.000 0.000 0.232 101 S C 2.029 176.702 174.600 0.122 0.000 1.025 101 S CA 0.953 59.200 58.200 0.078 0.000 0.993 101 S CB -0.737 62.501 63.200 0.062 0.000 0.808 101 S HN 0.830 nan 8.310 nan 0.000 0.478 102 G N 1.523 110.414 108.800 0.152 0.000 2.448 102 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 102 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 102 G C 1.356 176.412 174.900 0.261 0.000 1.127 102 G CA 1.350 46.615 45.100 0.275 0.000 0.766 102 G HN 0.539 nan 8.290 nan 0.000 0.552 103 T N 0.644 115.297 114.554 0.164 0.000 2.622 103 T HA -0.144 4.206 4.350 0.000 0.000 0.266 103 T C 2.278 177.037 174.700 0.098 0.000 1.047 103 T CA 1.713 63.893 62.100 0.133 0.000 1.159 103 T CB -0.163 68.752 68.868 0.079 0.000 0.863 103 T HN 0.397 nan 8.240 nan 0.000 0.422 104 K N 1.088 121.529 120.400 0.067 0.000 2.211 104 K HA -0.063 4.257 4.320 0.000 0.000 0.203 104 K C 2.164 178.771 176.600 0.011 0.000 1.050 104 K CA 1.118 57.421 56.287 0.026 0.000 0.945 104 K CB -0.008 32.509 32.500 0.028 0.000 0.732 104 K HN 0.445 nan 8.250 nan 0.000 0.451 105 E N -0.607 119.633 120.200 0.066 0.000 2.107 105 E HA -0.167 4.183 4.350 0.000 0.000 0.191 105 E C 1.706 178.202 176.600 -0.173 0.000 0.982 105 E CA 0.899 57.340 56.400 0.068 0.000 0.809 105 E CB -0.202 29.665 29.700 0.280 0.000 0.756 105 E HN 0.321 nan 8.360 nan 0.000 0.459 106 F N 1.411 121.070 119.950 -0.486 0.000 2.206 106 F HA -0.031 4.496 4.527 0.000 0.000 0.298 106 F C 2.088 177.608 175.800 -0.467 0.000 1.090 106 F CA 1.169 58.602 58.000 -0.945 0.000 1.323 106 F CB -0.065 38.518 39.000 -0.696 0.000 1.028 106 F HN -0.119 nan 8.300 nan 0.000 0.492 107 M N -0.005 119.352 119.600 -0.405 0.000 2.175 107 M HA -0.174 4.306 4.480 0.000 0.000 0.264 107 M C 2.018 178.119 176.300 -0.332 0.000 1.063 107 M CA 1.798 56.856 55.300 -0.403 0.000 1.119 107 M CB -0.506 31.985 32.600 -0.182 0.000 1.377 107 M HN 0.166 nan 8.290 nan 0.000 0.415 108 E N 0.670 120.730 120.200 -0.233 0.000 2.028 108 E HA -0.153 4.197 4.350 0.000 0.000 0.191 108 E C 2.152 178.640 176.600 -0.187 0.000 0.988 108 E CA 1.267 57.572 56.400 -0.160 0.000 0.799 108 E CB -0.270 29.380 29.700 -0.084 0.000 0.755 108 E HN 0.495 nan 8.360 nan 0.000 0.447 109 A N 1.602 124.275 122.820 -0.245 0.000 1.927 109 A HA -0.229 4.092 4.320 0.000 0.000 0.220 109 A C 2.239 179.675 177.584 -0.246 0.000 1.185 109 A CA 1.379 53.291 52.037 -0.209 0.000 0.639 109 A CB -0.832 18.011 19.000 -0.261 0.000 0.820 109 A HN 0.165 nan 8.150 nan 0.000 0.451 110 L N -1.170 119.789 121.223 -0.441 0.000 2.046 110 L HA -0.206 4.134 4.340 0.000 0.000 0.208 110 L C 3.095 179.852 176.870 -0.189 0.000 1.077 110 L CA 1.080 55.703 54.840 -0.362 0.000 0.747 110 L CB -0.533 41.197 42.059 -0.549 0.000 0.896 110 L HN 0.479 nan 8.230 nan 0.000 0.432 111 A N -0.233 122.479 122.820 -0.179 0.000 1.969 111 A HA -0.070 4.250 4.320 0.000 0.000 0.218 111 A C 2.198 179.738 177.584 -0.072 0.000 1.169 111 A CA 1.538 53.510 52.037 -0.108 0.000 0.635 111 A CB -0.452 18.489 19.000 -0.099 0.000 0.810 111 A HN 0.399 nan 8.150 nan 0.000 0.445 112 A N -2.202 120.576 122.820 -0.071 0.000 2.307 112 A HA 0.464 4.784 4.320 0.000 0.000 0.218 112 A C 1.523 179.093 177.584 -0.023 0.000 1.228 112 A CA 1.111 53.125 52.037 -0.038 0.000 0.857 112 A CB -0.590 18.394 19.000 -0.027 0.000 0.897 112 A HN 1.694 nan 8.150 nan 0.000 0.495 113 G N -1.905 106.877 108.800 -0.030 0.000 2.336 113 G HA2 0.172 4.132 3.960 0.000 0.000 0.194 113 G HA3 0.172 4.132 3.960 0.000 0.000 0.194 113 G C 0.584 175.489 174.900 0.007 0.000 0.999 113 G CA 0.000 45.097 45.100 -0.006 0.000 0.669 113 G HN 1.442 nan 8.290 nan 0.000 0.482 114 A N 0.163 122.980 122.820 -0.004 0.000 2.492 114 A HA 0.505 4.825 4.320 0.000 0.000 0.236 114 A C 0.230 177.841 177.584 0.045 0.000 1.078 114 A CA 1.149 53.205 52.037 0.032 0.000 0.773 114 A CB 0.151 19.179 19.000 0.046 0.000 1.023 114 A HN 0.623 nan 8.150 nan 0.000 0.504 115 D N -0.212 120.243 120.400 0.092 0.000 2.225 115 D HA 0.290 4.930 4.640 0.000 0.000 0.249 115 D C 0.834 177.216 176.300 0.137 0.000 1.052 115 D CA -0.174 53.890 54.000 0.106 0.000 0.909 115 D CB 1.476 42.331 40.800 0.092 0.000 1.186 115 D HN 0.156 nan 8.370 nan 0.000 0.431 116 V N 2.732 122.701 119.914 0.092 0.000 2.867 116 V HA -0.159 3.961 4.120 0.000 0.000 0.260 116 V C 1.772 177.893 176.094 0.044 0.000 1.099 116 V CA 1.783 64.111 62.300 0.045 0.000 1.122 116 V CB -0.423 31.155 31.823 -0.408 0.000 0.708 116 V HN 0.641 nan 8.190 nan 0.000 0.490 117 S N -0.184 115.532 115.700 0.026 0.000 2.419 117 S HA -0.134 4.336 4.470 0.000 0.000 0.233 117 S C 1.769 176.380 174.600 0.019 0.000 1.016 117 S CA 1.383 59.575 58.200 -0.015 0.000 0.974 117 S CB -0.255 62.932 63.200 -0.021 0.000 0.786 117 S HN 0.511 nan 8.310 nan 0.000 0.492 118 M N 0.665 120.348 119.600 0.139 0.000 2.549 118 M HA 0.037 4.517 4.480 0.000 0.000 0.260 118 M C 1.881 178.259 176.300 0.130 0.000 1.076 118 M CA 0.673 56.107 55.300 0.224 0.000 1.090 118 M CB -1.129 31.752 32.600 0.468 0.000 1.418 118 M HN 0.358 nan 8.290 nan 0.000 0.486 119 I N 0.524 121.014 120.570 -0.134 0.000 2.194 119 I HA -0.262 3.908 4.170 0.000 0.000 0.246 119 I C 2.203 178.124 176.117 -0.326 0.000 1.093 119 I CA 1.667 62.571 61.300 -0.662 0.000 1.355 119 I CB -0.345 37.287 38.000 -0.614 0.000 1.046 119 I HN 0.313 nan 8.210 nan 0.000 0.413 120 G N -0.288 108.409 108.800 -0.172 0.000 2.442 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 120 G C 1.448 176.283 174.900 -0.109 0.000 1.141 120 G CA 0.618 45.643 45.100 -0.125 0.000 0.763 120 G HN 0.531 nan 8.290 nan 0.000 0.554 121 Q N -0.854 118.880 119.800 -0.110 0.000 2.364 121 Q HA 0.045 4.385 4.340 0.000 0.000 0.207 121 Q C 1.403 177.209 176.000 -0.324 0.000 0.970 121 Q CA 0.574 56.247 55.803 -0.217 0.000 0.888 121 Q CB -0.069 28.499 28.738 -0.284 0.000 0.951 121 Q HN 0.603 nan 8.270 nan 0.000 0.469 122 F N -0.555 119.315 119.950 -0.135 0.000 2.693 122 F HA 0.261 4.788 4.527 0.000 0.000 0.303 122 F C 1.276 177.025 175.800 -0.084 0.000 1.097 122 F CA 0.310 58.256 58.000 -0.090 0.000 1.330 122 F CB 0.758 39.710 39.000 -0.080 0.000 1.067 122 F HN 0.071 nan 8.300 nan 0.000 0.565 123 G N 0.842 109.648 108.800 0.011 0.000 2.176 123 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 123 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 123 G C 0.391 175.311 174.900 0.033 0.000 1.024 123 G CA 0.510 45.612 45.100 0.004 0.000 0.755 123 G HN 0.634 nan 8.290 nan 0.000 0.507 124 V N -3.542 116.379 119.914 0.012 0.000 3.172 124 V HA 0.654 4.774 4.120 0.000 0.000 0.343 124 V C 1.905 178.023 176.094 0.040 0.000 1.429 124 V CA 0.858 63.220 62.300 0.104 0.000 1.149 124 V CB -0.047 31.865 31.823 0.149 0.000 1.106 124 V HN 0.845 nan 8.190 nan 0.000 0.526 125 G N 1.081 109.850 108.800 -0.052 0.000 2.469 125 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 125 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 125 G C 1.165 176.022 174.900 -0.071 0.000 1.136 125 G CA 1.477 46.526 45.100 -0.086 0.000 0.759 125 G HN 0.643 nan 8.290 nan 0.000 0.562 126 F N 0.840 120.640 119.950 -0.250 0.000 2.154 126 F HA -0.141 4.386 4.527 0.000 0.000 0.301 126 F C 2.184 177.806 175.800 -0.297 0.000 1.087 126 F CA 1.158 58.943 58.000 -0.358 0.000 1.274 126 F CB -0.208 38.438 39.000 -0.589 0.000 1.009 126 F HN 0.211 nan 8.300 nan 0.000 0.485 127 Y N 0.571 120.784 120.300 -0.145 0.000 2.571 127 Y HA -0.082 4.468 4.550 0.000 0.000 0.294 127 Y C 2.783 178.619 175.900 -0.107 0.000 1.141 127 Y CA 0.830 58.848 58.100 -0.137 0.000 1.308 127 Y CB -1.238 37.228 38.460 0.010 0.000 1.002 127 Y HN 0.244 nan 8.280 nan 0.000 0.551 128 S N -0.456 115.209 115.700 -0.058 0.000 2.469 128 S HA -0.166 4.304 4.470 0.000 0.000 0.238 128 S C 2.231 176.768 174.600 -0.104 0.000 0.998 128 S CA 0.604 58.770 58.200 -0.057 0.000 0.957 128 S CB -0.546 62.613 63.200 -0.068 0.000 0.764 128 S HN 0.371 nan 8.310 nan 0.000 0.514 129 A N 0.673 123.337 122.820 -0.260 0.000 2.024 129 A HA -0.013 4.307 4.320 0.000 0.000 0.220 129 A C 1.728 179.035 177.584 -0.462 0.000 1.164 129 A CA 1.171 52.964 52.037 -0.406 0.000 0.643 129 A CB -1.041 17.589 19.000 -0.617 0.000 0.806 129 A HN 0.676 nan 8.150 nan 0.000 0.451 130 Y N -0.312 119.884 120.300 -0.172 0.000 2.578 130 Y HA 0.118 4.668 4.550 0.000 0.000 0.297 130 Y C 1.820 177.671 175.900 -0.081 0.000 1.176 130 Y CA 0.250 58.295 58.100 -0.091 0.000 1.315 130 Y CB -0.289 38.157 38.460 -0.022 0.000 1.031 130 Y HN 0.211 nan 8.280 nan 0.000 0.524 131 L N -0.737 120.465 121.223 -0.034 0.000 2.083 131 L HA -0.178 4.162 4.340 0.000 0.000 0.209 131 L C 1.929 178.740 176.870 -0.098 0.000 1.083 131 L CA 1.466 56.282 54.840 -0.040 0.000 0.752 131 L CB -0.338 41.679 42.059 -0.071 0.000 0.899 131 L HN 0.285 nan 8.230 nan 0.000 0.433 132 V N -5.513 114.228 119.914 -0.289 0.000 3.548 132 V HA 0.503 4.623 4.120 0.000 0.000 0.279 132 V C 0.643 176.588 176.094 -0.248 0.000 1.446 132 V CA 0.001 62.108 62.300 -0.320 0.000 1.023 132 V CB -0.001 31.394 31.823 -0.714 0.000 0.820 132 V HN 0.099 nan 8.190 nan 0.000 0.438 133 A N 1.413 124.071 122.820 -0.270 0.000 2.340 133 A HA 0.751 5.071 4.320 0.000 0.000 0.331 133 A C 0.721 178.294 177.584 -0.019 0.000 1.140 133 A CA 0.126 52.056 52.037 -0.179 0.000 0.801 133 A CB 1.298 20.114 19.000 -0.306 0.000 1.234 133 A HN 0.530 nan 8.150 nan 0.000 0.469 134 E N 0.763 121.013 120.200 0.084 0.000 2.460 134 E HA 0.184 4.534 4.350 0.000 0.000 0.200 134 E C 0.525 177.273 176.600 0.246 0.000 1.011 134 E CA -0.077 56.433 56.400 0.183 0.000 0.912 134 E CB 0.433 30.210 29.700 0.130 0.000 0.953 134 E HN 0.532 nan 8.360 nan 0.000 0.494 135 R N 0.654 121.272 120.500 0.197 0.000 2.584 135 R HA 0.464 4.804 4.340 0.000 0.000 0.276 135 R C -2.079 174.370 176.300 0.248 0.000 1.046 135 R CA -0.605 55.633 56.100 0.230 0.000 0.906 135 R CB 2.444 32.775 30.300 0.050 0.000 1.215 135 R HN 0.008 nan 8.270 nan 0.000 0.449 136 V N 4.478 124.573 119.914 0.301 0.000 2.638 136 V HA 0.499 4.619 4.120 0.000 0.000 0.306 136 V C -0.792 175.595 176.094 0.489 0.000 1.052 136 V CA -0.794 61.692 62.300 0.311 0.000 0.885 136 V CB 1.790 33.706 31.823 0.154 0.000 0.999 136 V HN 0.571 nan 8.190 nan 0.000 0.424 137 V N 5.660 125.829 119.914 0.425 0.000 2.540 137 V HA 0.810 4.930 4.120 0.000 0.000 0.302 137 V C -0.976 175.330 176.094 0.353 0.000 1.035 137 V CA -0.320 62.237 62.300 0.428 0.000 0.873 137 V CB 2.053 34.076 31.823 0.332 0.000 0.992 137 V HN 0.594 nan 8.190 nan 0.000 0.428 138 V N 5.828 125.988 119.914 0.410 0.000 2.384 138 V HA 0.615 4.736 4.120 0.000 0.000 0.287 138 V C 0.399 176.617 176.094 0.205 0.000 1.020 138 V CA 0.184 62.624 62.300 0.233 0.000 0.850 138 V CB 1.654 33.537 31.823 0.099 0.000 0.987 138 V HN 1.118 nan 8.190 nan 0.000 0.436 139 T N 1.863 116.496 114.554 0.132 0.000 2.859 139 T HA 0.722 5.072 4.350 0.000 0.000 0.281 139 T C -0.463 174.280 174.700 0.071 0.000 1.005 139 T CA -0.381 61.790 62.100 0.118 0.000 1.025 139 T CB 1.793 70.723 68.868 0.102 0.000 0.977 139 T HN 0.735 nan 8.240 nan 0.000 0.458 140 T N 1.860 116.466 114.554 0.087 0.000 2.923 140 T HA 0.641 4.991 4.350 0.000 0.000 0.311 140 T C -1.901 172.851 174.700 0.088 0.000 1.183 140 T CA -0.776 61.356 62.100 0.054 0.000 1.020 140 T CB 1.624 70.505 68.868 0.021 0.000 1.165 140 T HN 0.848 nan 8.240 nan 0.000 0.482 141 K N 2.617 123.054 120.400 0.061 0.000 2.601 141 K HA 0.418 4.739 4.320 0.000 0.000 0.249 141 K C -1.548 175.098 176.600 0.076 0.000 0.966 141 K CA -0.719 55.616 56.287 0.081 0.000 0.827 141 K CB 0.750 33.276 32.500 0.044 0.000 1.178 141 K HN 0.718 nan 8.250 nan 0.000 0.437 142 H N 3.608 122.685 119.070 0.013 0.000 2.499 142 H HA 0.340 4.896 4.556 0.000 0.000 0.340 142 H C 0.160 175.490 175.328 0.003 0.000 1.148 142 H CA -0.303 55.740 56.048 -0.008 0.000 1.215 142 H CB 1.565 31.320 29.762 -0.012 0.000 1.529 142 H HN 0.659 nan 8.280 nan 0.000 0.510 143 N N 2.128 120.645 118.700 -0.306 0.000 2.192 143 N HA -0.162 4.578 4.740 0.000 0.000 0.188 143 N C 0.601 176.169 175.510 0.097 0.000 1.013 143 N CA 1.233 54.219 53.050 -0.106 0.000 0.863 143 N CB 0.080 38.452 38.487 -0.192 0.000 0.990 143 N HN 0.621 nan 8.380 nan 0.000 0.430 144 D N -0.249 120.369 120.400 0.364 0.000 2.348 144 D HA 0.030 4.670 4.640 0.000 0.000 0.211 144 D C 0.164 176.562 176.300 0.162 0.000 0.998 144 D CA 0.628 54.774 54.000 0.243 0.000 0.873 144 D CB 0.314 41.251 40.800 0.229 0.000 0.925 144 D HN 0.207 nan 8.370 nan 0.000 0.524 145 D N -0.443 120.071 120.400 0.191 0.000 2.614 145 D HA 0.256 4.896 4.640 0.000 0.000 0.264 145 D C -0.397 176.012 176.300 0.182 0.000 1.092 145 D CA -0.487 53.612 54.000 0.166 0.000 1.071 145 D CB 1.766 42.650 40.800 0.140 0.000 1.443 145 D HN -0.223 nan 8.370 nan 0.000 0.528 146 E N -0.173 120.169 120.200 0.237 0.000 2.330 146 E HA 0.247 4.597 4.350 0.000 0.000 0.256 146 E C -0.383 176.306 176.600 0.147 0.000 1.146 146 E CA -0.673 55.804 56.400 0.130 0.000 0.945 146 E CB 0.951 30.660 29.700 0.016 0.000 1.182 146 E HN 0.222 nan 8.360 nan 0.000 0.480 147 Q N 0.974 120.769 119.800 -0.008 0.000 2.296 147 Q HA 0.131 4.471 4.340 0.000 0.000 0.262 147 Q C -1.614 174.295 176.000 -0.152 0.000 0.981 147 Q CA 0.224 56.031 55.803 0.007 0.000 0.905 147 Q CB 0.343 29.076 28.738 -0.009 0.000 1.186 147 Q HN 0.385 nan 8.270 nan 0.000 0.399 148 Y N 1.473 121.811 120.300 0.064 0.000 2.562 148 Y HA 0.579 5.129 4.550 0.000 0.000 0.343 148 Y C -0.587 175.379 175.900 0.110 0.000 1.025 148 Y CA -0.963 57.188 58.100 0.085 0.000 1.082 148 Y CB 2.089 40.603 38.460 0.089 0.000 1.264 148 Y HN 0.298 nan 8.280 nan 0.000 0.478 149 V N 1.494 121.588 119.914 0.300 0.000 2.487 149 V HA 0.217 4.337 4.120 0.000 0.000 0.298 149 V C -1.276 175.035 176.094 0.361 0.000 1.028 149 V CA -1.039 61.426 62.300 0.275 0.000 0.860 149 V CB 1.429 33.366 31.823 0.190 0.000 0.991 149 V HN 0.795 nan 8.190 nan 0.000 0.427 150 W N 4.803 126.201 121.300 0.163 0.000 2.551 150 W HA 0.717 5.377 4.660 0.000 0.000 0.330 150 W C -0.269 176.376 176.519 0.211 0.000 1.063 150 W CA -0.207 57.251 57.345 0.189 0.000 1.222 150 W CB 1.232 30.744 29.460 0.086 0.000 1.349 150 W HN 0.651 nan 8.180 nan 0.000 0.536 151 E N 4.137 124.238 120.200 -0.165 0.000 2.343 151 E HA 0.524 4.874 4.350 0.000 0.000 0.278 151 E C -1.778 174.522 176.600 -0.500 0.000 0.910 151 E CA -0.646 55.668 56.400 -0.142 0.000 0.757 151 E CB 2.118 31.836 29.700 0.029 0.000 1.218 151 E HN 0.299 nan 8.360 nan 0.000 0.435 152 S N 2.384 117.959 115.700 -0.207 0.000 2.547 152 S HA 0.231 4.701 4.470 0.000 0.000 0.270 152 S C -0.970 173.801 174.600 0.284 0.000 1.150 152 S CA -0.416 57.784 58.200 -0.000 0.000 0.850 152 S CB 1.693 64.925 63.200 0.052 0.000 1.118 152 S HN 0.605 nan 8.310 nan 0.000 0.461 153 Q N 1.914 121.844 119.800 0.218 0.000 2.172 153 Q HA 0.459 4.799 4.340 0.000 0.000 0.217 153 Q C 0.507 176.601 176.000 0.156 0.000 0.832 153 Q CA 0.282 56.228 55.803 0.239 0.000 1.010 153 Q CB 1.030 29.844 28.738 0.125 0.000 1.133 153 Q HN 1.217 nan 8.270 nan 0.000 0.489 154 A N 0.588 123.472 122.820 0.107 0.000 2.791 154 A HA -0.188 4.132 4.320 0.000 0.000 0.292 154 A C 0.880 178.483 177.584 0.031 0.000 1.487 154 A CA 0.787 52.782 52.037 -0.070 0.000 0.760 154 A CB -1.926 16.756 19.000 -0.531 0.000 1.031 154 A HN 0.554 nan 8.150 nan 0.000 0.503 155 G N -1.889 106.982 108.800 0.119 0.000 3.820 155 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 155 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 155 G C 1.477 176.449 174.900 0.119 0.000 1.152 155 G CA 1.249 46.401 45.100 0.086 0.000 0.921 155 G HN 2.268 nan 8.290 nan 0.000 0.544 156 G N -0.543 108.397 108.800 0.232 0.000 2.213 156 G HA2 -0.073 3.887 3.960 0.000 0.000 0.226 156 G HA3 -0.073 3.887 3.960 0.000 0.000 0.226 156 G C 0.429 175.480 174.900 0.252 0.000 0.992 156 G CA 0.560 45.820 45.100 0.266 0.000 0.632 156 G HN 1.785 nan 8.290 nan 0.000 0.511 157 S N -0.633 115.151 115.700 0.140 0.000 2.607 157 S HA 0.904 5.374 4.470 0.000 0.000 0.273 157 S C -0.757 173.686 174.600 -0.262 0.000 1.148 157 S CA -0.200 57.880 58.200 -0.200 0.000 0.833 157 S CB 2.359 65.450 63.200 -0.182 0.000 1.130 157 S HN 1.768 nan 8.310 nan 0.000 0.470 158 F N -0.752 118.865 119.950 -0.554 0.000 2.629 158 F HA 0.897 5.424 4.527 0.000 0.000 0.316 158 F C -0.417 175.189 175.800 -0.324 0.000 1.081 158 F CA -0.590 57.067 58.000 -0.571 0.000 0.954 158 F CB 1.387 39.810 39.000 -0.961 0.000 1.337 158 F HN 0.841 nan 8.300 nan 0.000 0.474 159 T N -0.520 113.921 114.554 -0.188 0.000 2.932 159 T HA 0.824 5.174 4.350 0.000 0.000 0.289 159 T C -1.362 173.408 174.700 0.118 0.000 1.039 159 T CA -0.840 61.222 62.100 -0.063 0.000 1.024 159 T CB 1.735 70.566 68.868 -0.063 0.000 1.090 159 T HN 0.740 nan 8.240 nan 0.000 0.496 160 V N 1.695 121.752 119.914 0.239 0.000 2.577 160 V HA 0.658 4.778 4.120 0.000 0.000 0.303 160 V C -0.444 175.827 176.094 0.295 0.000 1.042 160 V CA -0.610 61.885 62.300 0.324 0.000 0.872 160 V CB 2.058 34.106 31.823 0.376 0.000 0.998 160 V HN 1.206 nan 8.190 nan 0.000 0.423 161 T N 4.281 119.022 114.554 0.312 0.000 2.928 161 T HA 0.425 4.775 4.350 0.000 0.000 0.296 161 T C -0.252 174.557 174.700 0.181 0.000 1.000 161 T CA -0.623 61.609 62.100 0.221 0.000 0.989 161 T CB 1.606 70.546 68.868 0.120 0.000 1.005 161 T HN 0.704 nan 8.240 nan 0.000 0.442 162 R N 1.835 122.350 120.500 0.025 0.000 2.538 162 R HA 0.076 4.416 4.340 0.000 0.000 0.282 162 R C -0.520 175.634 176.300 -0.243 0.000 1.009 162 R CA 0.161 55.983 56.100 -0.465 0.000 1.063 162 R CB 0.222 30.298 30.300 -0.373 0.000 0.945 162 R HN 0.491 nan 8.270 nan 0.000 0.414 163 D N 3.144 123.375 120.400 -0.282 0.000 2.622 163 D HA 0.125 4.765 4.640 0.000 0.000 0.262 163 D C -1.125 175.117 176.300 -0.097 0.000 1.189 163 D CA -0.237 53.696 54.000 -0.112 0.000 0.985 163 D CB 0.554 41.329 40.800 -0.041 0.000 0.994 163 D HN 0.426 nan 8.370 nan 0.000 0.513 164 T N 1.292 115.795 114.554 -0.086 0.000 2.794 164 T HA 0.509 4.859 4.350 0.000 0.000 0.304 164 T C -0.602 174.084 174.700 -0.023 0.000 0.973 164 T CA -0.407 61.663 62.100 -0.050 0.000 0.972 164 T CB 0.344 69.184 68.868 -0.046 0.000 0.952 164 T HN 0.260 nan 8.240 nan 0.000 0.509 165 S N 2.759 118.452 115.700 -0.010 0.000 2.998 165 S HA 0.404 4.874 4.470 0.000 0.000 0.237 165 S C -0.027 174.580 174.600 0.011 0.000 0.615 165 S CA 0.238 58.440 58.200 0.003 0.000 0.917 165 S CB -0.703 62.499 63.200 0.005 0.000 1.140 165 S HN 2.045 nan 8.310 nan 0.000 0.604 166 G N 3.073 111.884 108.800 0.019 0.000 2.860 166 G HA2 -0.101 3.859 3.960 0.000 0.000 0.553 166 G HA3 -0.101 3.859 3.960 0.000 0.000 0.553 166 G C -0.462 174.454 174.900 0.026 0.000 1.439 166 G CA 0.205 45.321 45.100 0.027 0.000 0.879 166 G HN 1.318 nan 8.290 nan 0.000 0.545 167 E N 0.455 120.675 120.200 0.033 0.000 2.415 167 E HA 0.113 4.463 4.350 0.000 0.000 0.260 167 E C 0.270 176.890 176.600 0.033 0.000 1.016 167 E CA -0.059 56.361 56.400 0.034 0.000 0.924 167 E CB 0.228 29.952 29.700 0.039 0.000 0.961 167 E HN 0.332 nan 8.360 nan 0.000 0.459 168 Q N 4.599 124.417 119.800 0.031 0.000 2.323 168 Q HA 0.030 4.370 4.340 0.000 0.000 0.257 168 Q C 0.838 176.861 176.000 0.037 0.000 1.022 168 Q CA -0.215 55.605 55.803 0.029 0.000 0.919 168 Q CB 1.160 29.912 28.738 0.023 0.000 1.220 168 Q HN 0.635 nan 8.270 nan 0.000 0.427 169 L N 2.120 123.365 121.223 0.036 0.000 2.127 169 L HA -0.189 4.151 4.340 0.000 0.000 0.211 169 L C 1.676 178.568 176.870 0.038 0.000 1.089 169 L CA 2.276 57.139 54.840 0.039 0.000 0.757 169 L CB -1.104 40.968 42.059 0.021 0.000 0.899 169 L HN 1.006 nan 8.230 nan 0.000 0.434 170 G N -1.066 107.750 108.800 0.026 0.000 3.909 170 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 170 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 170 G C 0.794 175.690 174.900 -0.007 0.000 1.404 170 G CA 0.373 45.484 45.100 0.019 0.000 0.905 170 G HN 0.426 nan 8.290 nan 0.000 0.589 171 R N 0.205 120.687 120.500 -0.029 0.000 2.536 171 R HA 0.555 4.895 4.340 0.000 0.000 0.269 171 R C 0.032 176.266 176.300 -0.110 0.000 1.113 171 R CA 0.659 56.716 56.100 -0.072 0.000 0.948 171 R CB 0.978 31.216 30.300 -0.103 0.000 1.237 171 R HN 2.104 nan 8.270 nan 0.000 0.441 172 G N 0.944 109.683 108.800 -0.103 0.000 2.302 172 G HA2 0.032 3.993 3.960 0.000 0.000 0.276 172 G HA3 0.032 3.993 3.960 0.000 0.000 0.276 172 G C -1.539 173.305 174.900 -0.093 0.000 1.316 172 G CA -0.579 44.435 45.100 -0.143 0.000 0.988 172 G HN 0.504 nan 8.290 nan 0.000 0.479 173 T N 0.593 115.079 114.554 -0.114 0.000 2.916 173 T HA 0.622 4.972 4.350 0.000 0.000 0.298 173 T C -0.720 173.941 174.700 -0.064 0.000 1.031 173 T CA -0.602 61.451 62.100 -0.077 0.000 0.993 173 T CB 1.939 70.748 68.868 -0.100 0.000 1.045 173 T HN 0.682 nan 8.240 nan 0.000 0.454 174 K N 3.800 124.186 120.400 -0.024 0.000 2.323 174 K HA 0.626 4.946 4.320 0.000 0.000 0.259 174 K C -1.058 175.552 176.600 0.017 0.000 0.947 174 K CA -0.722 55.559 56.287 -0.010 0.000 0.819 174 K CB 1.038 33.541 32.500 0.006 0.000 1.109 174 K HN 0.587 nan 8.250 nan 0.000 0.429 175 M N 4.329 123.934 119.600 0.010 0.000 2.181 175 M HA 0.286 4.766 4.480 0.000 0.000 0.323 175 M C -0.893 175.416 176.300 0.016 0.000 1.004 175 M CA -1.148 54.176 55.300 0.040 0.000 0.941 175 M CB 1.977 34.600 32.600 0.037 0.000 1.579 175 M HN 0.182 nan 8.290 nan 0.000 0.427 176 V N 5.459 125.397 119.914 0.039 0.000 2.347 176 V HA 0.435 4.555 4.120 0.000 0.000 0.280 176 V C -0.079 175.978 176.094 -0.061 0.000 1.021 176 V CA -0.626 61.647 62.300 -0.045 0.000 0.847 176 V CB 1.372 33.169 31.823 -0.044 0.000 0.990 176 V HN 0.710 nan 8.190 nan 0.000 0.444 177 L N 5.253 126.388 121.223 -0.145 0.000 2.264 177 L HA 0.489 4.829 4.340 0.000 0.000 0.289 177 L C -0.903 175.831 176.870 -0.226 0.000 1.044 177 L CA -0.602 54.151 54.840 -0.144 0.000 0.807 177 L CB 0.700 42.649 42.059 -0.184 0.000 1.192 177 L HN 0.556 nan 8.230 nan 0.000 0.425 178 Y N 3.834 124.106 120.300 -0.046 0.000 2.600 178 Y HA 0.286 4.836 4.550 0.000 0.000 0.351 178 Y C 0.539 176.419 175.900 -0.033 0.000 1.042 178 Y CA -0.350 57.742 58.100 -0.014 0.000 1.333 178 Y CB 0.361 38.831 38.460 0.017 0.000 1.172 178 Y HN 0.425 nan 8.280 nan 0.000 0.517 179 L N 3.935 125.179 121.223 0.036 0.000 2.485 179 L HA 0.072 4.412 4.340 0.000 0.000 0.275 179 L C 0.592 177.497 176.870 0.057 0.000 1.207 179 L CA -0.077 54.771 54.840 0.013 0.000 0.855 179 L CB 0.338 42.410 42.059 0.021 0.000 1.114 179 L HN 0.501 nan 8.230 nan 0.000 0.485 180 K N 1.528 121.953 120.400 0.043 0.000 2.276 180 K HA -0.018 4.302 4.320 0.000 0.000 0.259 180 K C 0.648 177.285 176.600 0.062 0.000 1.001 180 K CA -0.597 55.726 56.287 0.060 0.000 0.927 180 K CB 0.588 33.124 32.500 0.060 0.000 0.969 180 K HN 0.519 nan 8.250 nan 0.000 0.490 181 D N 1.628 122.064 120.400 0.060 0.000 2.133 181 D HA -0.177 4.463 4.640 0.000 0.000 0.195 181 D C 0.864 177.194 176.300 0.049 0.000 0.997 181 D CA 1.544 55.575 54.000 0.052 0.000 0.840 181 D CB -0.086 40.742 40.800 0.047 0.000 0.947 181 D HN 0.604 nan 8.370 nan 0.000 0.452 182 D N -0.084 120.350 120.400 0.057 0.000 2.370 182 D HA -0.045 4.595 4.640 0.000 0.000 0.230 182 D C 0.614 176.953 176.300 0.065 0.000 1.143 182 D CA 0.144 54.178 54.000 0.057 0.000 0.834 182 D CB 0.010 40.851 40.800 0.069 0.000 0.944 182 D HN 0.068 nan 8.370 nan 0.000 0.504 183 Q N -0.151 119.692 119.800 0.071 0.000 2.110 183 Q HA 0.207 4.547 4.340 0.000 0.000 0.232 183 Q C 1.066 177.115 176.000 0.082 0.000 0.810 183 Q CA -0.171 55.701 55.803 0.115 0.000 1.083 183 Q CB 0.789 29.629 28.738 0.170 0.000 1.193 183 Q HN 0.236 nan 8.270 nan 0.000 0.471 184 M N 0.399 120.011 119.600 0.019 0.000 2.630 184 M HA -0.086 4.394 4.480 0.000 0.000 0.254 184 M C 1.771 178.039 176.300 -0.053 0.000 1.092 184 M CA 0.968 56.274 55.300 0.011 0.000 1.087 184 M CB -0.713 31.895 32.600 0.013 0.000 1.453 184 M HN 0.340 nan 8.290 nan 0.000 0.509 185 E N -0.101 119.989 120.200 -0.183 0.000 2.209 185 E HA -0.230 4.120 4.350 0.000 0.000 0.196 185 E C 0.877 177.307 176.600 -0.285 0.000 0.993 185 E CA 1.432 57.661 56.400 -0.286 0.000 0.819 185 E CB -0.696 28.751 29.700 -0.422 0.000 0.745 185 E HN 0.472 nan 8.360 nan 0.000 0.477 186 Y N 0.734 121.082 120.300 0.080 0.000 2.553 186 Y HA 0.145 4.695 4.550 0.000 0.000 0.303 186 Y C 1.627 177.580 175.900 0.088 0.000 1.194 186 Y CA 0.358 58.529 58.100 0.119 0.000 1.305 186 Y CB -0.004 38.584 38.460 0.213 0.000 1.045 186 Y HN 0.048 nan 8.280 nan 0.000 0.514 187 L N -0.701 120.598 121.223 0.127 0.000 2.585 187 L HA 0.129 4.469 4.340 0.000 0.000 0.226 187 L C 0.287 177.197 176.870 0.066 0.000 1.113 187 L CA 0.155 55.050 54.840 0.092 0.000 0.876 187 L CB 0.090 42.185 42.059 0.060 0.000 1.072 187 L HN 0.032 nan 8.230 nan 0.000 0.468 188 E N 0.879 121.107 120.200 0.045 0.000 2.289 188 E HA -0.014 4.336 4.350 0.000 0.000 0.278 188 E C 0.816 177.441 176.600 0.043 0.000 1.032 188 E CA -0.157 56.261 56.400 0.029 0.000 0.854 188 E CB 0.977 30.677 29.700 -0.001 0.000 1.046 188 E HN 0.218 nan 8.360 nan 0.000 0.409 189 E N 4.133 124.356 120.200 0.038 0.000 2.070 189 E HA -0.328 4.022 4.350 0.000 0.000 0.197 189 E C 1.658 178.277 176.600 0.031 0.000 1.004 189 E CA 1.141 57.565 56.400 0.040 0.000 0.805 189 E CB -0.014 29.702 29.700 0.028 0.000 0.744 189 E HN 0.355 nan 8.360 nan 0.000 0.451 190 R N 0.217 120.728 120.500 0.018 0.000 2.090 190 R HA -0.016 4.324 4.340 0.000 0.000 0.228 190 R C 2.523 178.830 176.300 0.012 0.000 1.110 190 R CA 1.164 57.270 56.100 0.009 0.000 0.973 190 R CB -0.090 30.210 30.300 0.000 0.000 0.869 190 R HN 0.040 nan 8.270 nan 0.000 0.440 191 R N 1.124 121.635 120.500 0.018 0.000 2.083 191 R HA -0.089 4.251 4.340 0.000 0.000 0.237 191 R C 1.902 178.241 176.300 0.066 0.000 1.137 191 R CA 1.605 57.724 56.100 0.031 0.000 0.951 191 R CB -0.509 29.798 30.300 0.012 0.000 0.851 191 R HN 0.203 nan 8.270 nan 0.000 0.434 192 I N 0.064 120.680 120.570 0.077 0.000 2.202 192 I HA -0.253 3.917 4.170 0.000 0.000 0.242 192 I C 2.179 178.314 176.117 0.030 0.000 1.091 192 I CA 1.352 62.697 61.300 0.075 0.000 1.368 192 I CB -0.267 37.783 38.000 0.084 0.000 1.058 192 I HN 0.128 nan 8.210 nan 0.000 0.410 193 K N 1.001 121.414 120.400 0.022 0.000 2.009 193 K HA -0.204 4.116 4.320 0.000 0.000 0.210 193 K C 1.748 178.333 176.600 -0.024 0.000 1.049 193 K CA 1.891 58.178 56.287 0.000 0.000 0.929 193 K CB -0.194 32.306 32.500 0.000 0.000 0.714 193 K HN 0.213 nan 8.250 nan 0.000 0.440 194 D N 0.227 120.613 120.400 -0.023 0.000 2.133 194 D HA -0.178 4.462 4.640 0.000 0.000 0.195 194 D C 1.767 178.022 176.300 -0.075 0.000 0.997 194 D CA 0.890 54.862 54.000 -0.046 0.000 0.840 194 D CB -0.227 40.553 40.800 -0.033 0.000 0.947 194 D HN 0.023 nan 8.370 nan 0.000 0.452 195 L N 0.586 121.779 121.223 -0.050 0.000 2.056 195 L HA -0.101 4.239 4.340 0.000 0.000 0.207 195 L C 2.367 179.180 176.870 -0.095 0.000 1.078 195 L CA 1.086 55.880 54.840 -0.078 0.000 0.749 195 L CB -0.653 41.401 42.059 -0.008 0.000 0.901 195 L HN -0.100 nan 8.230 nan 0.000 0.433 196 V N -0.265 119.611 119.914 -0.063 0.000 2.287 196 V HA -0.285 3.835 4.120 0.000 0.000 0.248 196 V C 2.711 178.749 176.094 -0.094 0.000 1.053 196 V CA 1.731 63.994 62.300 -0.061 0.000 1.027 196 V CB -0.701 31.100 31.823 -0.036 0.000 0.646 196 V HN 0.410 nan 8.190 nan 0.000 0.447 197 K N 0.502 120.836 120.400 -0.109 0.000 2.148 197 K HA -0.190 4.130 4.320 0.000 0.000 0.204 197 K C 2.203 178.703 176.600 -0.167 0.000 1.050 197 K CA 1.666 57.864 56.287 -0.147 0.000 0.942 197 K CB -0.218 32.210 32.500 -0.121 0.000 0.724 197 K HN 0.501 nan 8.250 nan 0.000 0.446 198 K N -0.791 119.496 120.400 -0.189 0.000 2.025 198 K HA -0.145 4.175 4.320 0.000 0.000 0.207 198 K C 1.453 177.907 176.600 -0.242 0.000 1.049 198 K CA 1.364 57.482 56.287 -0.282 0.000 0.933 198 K CB 0.016 32.240 32.500 -0.459 0.000 0.714 198 K HN 0.191 nan 8.250 nan 0.000 0.438 199 H N -1.726 117.306 119.070 -0.064 0.000 3.046 199 H HA 0.284 4.840 4.556 0.000 0.000 0.262 199 H C 0.226 175.520 175.328 -0.056 0.000 1.044 199 H CA 0.179 56.194 56.048 -0.055 0.000 1.209 199 H CB 1.356 31.074 29.762 -0.073 0.000 1.507 199 H HN 0.025 nan 8.280 nan 0.000 0.507 200 S N 0.158 115.874 115.700 0.027 0.000 3.021 200 S HA 0.045 4.515 4.470 0.000 0.000 0.252 200 S C 1.433 175.986 174.600 -0.078 0.000 0.996 200 S CA -0.300 57.896 58.200 -0.006 0.000 1.084 200 S CB 1.345 64.539 63.200 -0.010 0.000 1.021 200 S HN 0.370 nan 8.310 nan 0.000 0.566 201 E N 0.972 121.059 120.200 -0.187 0.000 2.153 201 E HA -0.082 4.268 4.350 0.000 0.000 0.194 201 E C -0.339 175.945 176.600 -0.527 0.000 0.988 201 E CA 1.217 57.346 56.400 -0.450 0.000 0.811 201 E CB 0.088 29.327 29.700 -0.768 0.000 0.746 201 E HN 0.477 nan 8.360 nan 0.000 0.466 202 F N 1.031 120.979 119.950 -0.004 0.000 2.942 202 F HA 0.270 4.797 4.527 0.000 0.000 0.324 202 F C 0.176 175.959 175.800 -0.029 0.000 1.265 202 F CA -0.859 57.130 58.000 -0.017 0.000 1.255 202 F CB 0.088 39.076 39.000 -0.019 0.000 1.048 202 F HN -0.009 nan 8.300 nan 0.000 0.512 203 I N -2.197 118.423 120.570 0.085 0.000 2.713 203 I HA 0.410 4.580 4.170 0.000 0.000 0.300 203 I C 0.953 177.053 176.117 -0.027 0.000 1.009 203 I CA 0.229 61.556 61.300 0.045 0.000 1.305 203 I CB 1.363 39.403 38.000 0.066 0.000 1.430 203 I HN 0.006 nan 8.210 nan 0.000 0.546 204 S N 2.394 117.978 115.700 -0.193 0.000 2.605 204 S HA 0.268 4.738 4.470 0.000 0.000 0.217 204 S C -0.579 173.642 174.600 -0.631 0.000 0.958 204 S CA 0.074 58.017 58.200 -0.429 0.000 0.919 204 S CB -0.733 62.111 63.200 -0.593 0.000 0.780 204 S HN 0.592 nan 8.310 nan 0.000 0.507 205 Y N 0.937 121.260 120.300 0.038 0.000 2.499 205 Y HA 0.479 5.029 4.550 0.000 0.000 0.347 205 Y C -2.854 173.087 175.900 0.068 0.000 0.987 205 Y CA -3.327 54.800 58.100 0.045 0.000 1.044 205 Y CB 0.416 38.887 38.460 0.018 0.000 1.245 205 Y HN -0.136 nan 8.280 nan 0.000 0.461 206 P HA 0.171 nan 4.420 nan 0.000 0.265 206 P C -0.597 176.839 177.300 0.227 0.000 1.222 206 P CA 0.439 63.658 63.100 0.198 0.000 0.767 206 P CB 0.297 32.120 31.700 0.205 0.000 0.801 207 I N 2.836 123.513 120.570 0.178 0.000 2.315 207 I HA 0.205 4.375 4.170 0.000 0.000 0.291 207 I C 0.602 176.845 176.117 0.208 0.000 1.006 207 I CA -0.193 61.220 61.300 0.188 0.000 1.265 207 I CB 0.997 39.069 38.000 0.119 0.000 1.387 207 I HN 0.328 nan 8.210 nan 0.000 0.475 208 S N 7.180 123.071 115.700 0.319 0.000 2.532 208 S HA 0.681 5.151 4.470 0.000 0.000 0.301 208 S C -0.782 174.055 174.600 0.396 0.000 1.083 208 S CA -0.893 57.498 58.200 0.317 0.000 1.025 208 S CB 2.273 65.662 63.200 0.315 0.000 1.056 208 S HN 0.523 nan 8.310 nan 0.000 0.494 209 L N 2.639 124.049 121.223 0.312 0.000 2.317 209 L HA 0.517 4.857 4.340 0.000 0.000 0.281 209 L C -0.550 176.584 176.870 0.440 0.000 1.024 209 L CA -0.859 54.179 54.840 0.330 0.000 0.810 209 L CB 1.153 43.310 42.059 0.164 0.000 1.240 209 L HN 0.806 nan 8.230 nan 0.000 0.427 210 W N 0.000 121.280 121.300 -0.033 0.000 2.388 210 W HA 0.000 4.660 4.660 0.000 0.000 0.303 210 W CA 0.000 57.316 57.345 -0.048 0.000 1.226 210 W CB 0.000 29.432 29.460 -0.047 0.000 1.126 210 W HN 0.000 nan 8.180 nan 0.000 0.535