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 2nx5_1_I DATA FIRST_RESID 1 DATA SEQUENCE QNIDQXPTEM TATEGAIVQI NcTYQTSGFN GLFWYQQHAG EAPTFLSYNV DATA SEQUENCE LDGLEEKGXX RFSSFLSRSK GYSYLLLKEL QMKDSASYLc AVQASGGSXX DATA SEQUENCE XYIPTFGRGT SLIVHPYIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.040 176.000 0.067 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 N N 0.594 119.329 118.700 0.059 0.000 2.501 2 N HA -0.187 4.554 4.740 0.001 0.000 0.291 2 N C -1.460 174.108 175.510 0.098 0.000 1.304 2 N CA 1.387 54.479 53.050 0.070 0.000 0.686 2 N CB -1.018 37.509 38.487 0.066 0.000 0.924 2 N HN 0.431 nan 8.380 nan 0.000 0.533 3 I N 0.268 120.887 120.570 0.081 0.000 2.382 3 I HA 0.301 4.471 4.170 0.001 0.000 0.286 3 I C -0.105 176.061 176.117 0.082 0.000 1.002 3 I CA -0.765 60.589 61.300 0.091 0.000 1.135 3 I CB 1.611 39.640 38.000 0.049 0.000 1.288 3 I HN 0.276 nan 8.210 nan 0.000 0.448 4 D N 6.364 126.823 120.400 0.098 0.000 2.192 4 D HA 0.585 5.225 4.640 0.001 0.000 0.246 4 D C -0.843 175.523 176.300 0.111 0.000 1.042 4 D CA -0.070 53.986 54.000 0.093 0.000 0.847 4 D CB 1.139 41.992 40.800 0.087 0.000 1.186 4 D HN 0.638 nan 8.370 nan 0.000 0.461 8 T N -1.244 113.358 114.554 0.081 0.000 2.770 8 T HA 0.024 4.374 4.350 0.001 0.000 0.263 8 T C 0.316 175.064 174.700 0.081 0.000 1.039 8 T CA 1.007 63.154 62.100 0.079 0.000 1.142 8 T CB 0.141 69.047 68.868 0.063 0.000 0.868 8 T HN 0.557 nan 8.240 nan 0.000 0.435 9 E N -0.119 120.122 120.200 0.068 0.000 2.308 9 E HA 0.534 4.884 4.350 0.001 0.000 0.275 9 E C -1.628 174.998 176.600 0.043 0.000 0.890 9 E CA -0.518 55.918 56.400 0.061 0.000 0.754 9 E CB 1.436 31.169 29.700 0.054 0.000 1.207 9 E HN 0.168 nan 8.360 nan 0.000 0.426 10 M N 1.637 121.256 119.600 0.031 0.000 2.518 10 M HA 0.450 4.930 4.480 0.001 0.000 0.300 10 M C -0.998 175.281 176.300 -0.034 0.000 1.175 10 M CA -0.826 54.473 55.300 -0.001 0.000 0.890 10 M CB 2.615 35.209 32.600 -0.010 0.000 1.710 10 M HN 0.326 nan 8.290 nan 0.000 0.453 11 T N 1.555 116.069 114.554 -0.068 0.000 2.841 11 T HA 0.870 5.221 4.350 0.001 0.000 0.283 11 T C -1.077 173.539 174.700 -0.140 0.000 1.000 11 T CA -0.662 61.342 62.100 -0.160 0.000 0.977 11 T CB 1.786 70.532 68.868 -0.204 0.000 0.979 11 T HN 0.779 nan 8.240 nan 0.000 0.446 12 A N 2.232 124.952 122.820 -0.166 0.000 2.594 12 A HA 0.809 5.129 4.320 0.001 0.000 0.295 12 A C -0.114 177.448 177.584 -0.037 0.000 1.071 12 A CA -0.903 51.087 52.037 -0.077 0.000 0.685 12 A CB 1.218 20.186 19.000 -0.053 0.000 1.285 12 A HN 0.665 nan 8.150 nan 0.000 0.405 13 T N 1.288 115.866 114.554 0.040 0.000 2.847 13 T HA 0.464 4.814 4.350 0.001 0.000 0.279 13 T C 0.274 175.022 174.700 0.081 0.000 0.984 13 T CA -0.316 61.848 62.100 0.107 0.000 0.988 13 T CB 0.648 69.606 68.868 0.151 0.000 1.040 13 T HN 0.761 nan 8.240 nan 0.000 0.528 14 E N 0.044 120.303 120.200 0.099 0.000 2.360 14 E HA 0.415 4.766 4.350 0.001 0.000 0.269 14 E C 0.949 177.572 176.600 0.038 0.000 1.022 14 E CA -0.225 56.216 56.400 0.069 0.000 0.887 14 E CB 0.211 29.953 29.700 0.071 0.000 0.990 14 E HN 0.873 nan 8.360 nan 0.000 0.426 15 G N 1.713 110.527 108.800 0.023 0.000 2.234 15 G HA2 -0.298 3.662 3.960 0.001 0.000 0.235 15 G HA3 -0.298 3.662 3.960 0.001 0.000 0.235 15 G C 0.456 175.357 174.900 0.001 0.000 0.997 15 G CA 0.030 45.131 45.100 0.001 0.000 0.623 15 G HN 0.981 nan 8.290 nan 0.000 0.514 16 A N -0.519 122.306 122.820 0.009 0.000 2.251 16 A HA 0.785 5.106 4.320 0.001 0.000 0.278 16 A C 0.005 177.582 177.584 -0.012 0.000 1.206 16 A CA 0.356 52.392 52.037 -0.002 0.000 0.822 16 A CB 0.391 19.392 19.000 0.000 0.000 1.187 16 A HN 0.877 nan 8.150 nan 0.000 0.504 17 I N -0.376 120.176 120.570 -0.029 0.000 2.466 17 I HA 0.347 4.518 4.170 0.001 0.000 0.279 17 I C -0.472 175.599 176.117 -0.078 0.000 1.033 17 I CA 0.030 61.302 61.300 -0.046 0.000 1.123 17 I CB 1.551 39.526 38.000 -0.043 0.000 1.237 17 I HN 0.307 nan 8.210 nan 0.000 0.460 18 V N 6.351 126.200 119.914 -0.108 0.000 2.547 18 V HA 0.538 4.659 4.120 0.001 0.000 0.299 18 V C -0.526 175.453 176.094 -0.193 0.000 1.040 18 V CA -0.308 61.905 62.300 -0.146 0.000 0.913 18 V CB 2.040 33.767 31.823 -0.160 0.000 0.992 18 V HN 0.794 nan 8.190 nan 0.000 0.449 19 Q N 5.308 124.994 119.800 -0.189 0.000 2.394 19 Q HA 0.519 4.860 4.340 0.001 0.000 0.261 19 Q C -1.388 174.519 176.000 -0.155 0.000 1.023 19 Q CA -0.459 55.217 55.803 -0.212 0.000 0.720 19 Q CB 1.275 29.824 28.738 -0.314 0.000 1.241 19 Q HN 0.767 nan 8.270 nan 0.000 0.483 20 I N 3.591 124.053 120.570 -0.179 0.000 2.337 20 I HA 0.216 4.386 4.170 0.001 0.000 0.291 20 I C 0.049 176.234 176.117 0.113 0.000 1.046 20 I CA -0.245 61.016 61.300 -0.065 0.000 1.324 20 I CB 0.859 38.771 38.000 -0.147 0.000 1.409 20 I HN 0.583 nan 8.210 nan 0.000 0.494 21 N N 5.166 123.985 118.700 0.200 0.000 2.513 21 N HA 0.483 5.224 4.740 0.001 0.000 0.274 21 N C -1.002 174.727 175.510 0.365 0.000 1.189 21 N CA -0.446 52.780 53.050 0.293 0.000 0.975 21 N CB 1.464 40.139 38.487 0.314 0.000 1.157 21 N HN 0.493 nan 8.380 nan 0.000 0.465 22 c N 1.801 120.586 118.600 0.308 0.000 2.705 22 c HA 0.450 5.020 4.570 0.001 0.000 0.369 22 c C -0.520 173.694 174.090 0.208 0.000 1.069 22 c CA -0.455 56.015 56.329 0.235 0.000 1.260 22 c CB -0.256 42.332 42.510 0.130 0.000 1.764 22 c HN 0.818 nan 8.230 nan 0.000 0.469 23 T N 3.320 117.998 114.554 0.207 0.000 2.829 23 T HA 0.800 5.150 4.350 0.001 0.000 0.280 23 T C -0.987 173.790 174.700 0.128 0.000 0.999 23 T CA -0.393 61.791 62.100 0.140 0.000 0.983 23 T CB 1.391 70.344 68.868 0.142 0.000 0.968 23 T HN 1.059 nan 8.240 nan 0.000 0.446 24 Y N 0.293 120.614 120.300 0.035 0.000 2.442 24 Y HA 0.590 5.141 4.550 0.001 0.000 0.344 24 Y C -0.243 175.660 175.900 0.006 0.000 0.976 24 Y CA -1.336 56.770 58.100 0.011 0.000 1.040 24 Y CB 1.904 40.363 38.460 -0.002 0.000 1.228 24 Y HN 0.695 nan 8.280 nan 0.000 0.451 25 Q N 3.056 122.935 119.800 0.132 0.000 2.655 25 Q HA 0.345 4.686 4.340 0.001 0.000 0.228 25 Q C -1.170 174.909 176.000 0.131 0.000 1.186 25 Q CA -0.107 55.736 55.803 0.068 0.000 1.004 25 Q CB 0.670 29.434 28.738 0.043 0.000 1.242 25 Q HN 0.908 nan 8.270 nan 0.000 0.558 26 T N 0.878 115.551 114.554 0.198 0.000 2.916 26 T HA 0.472 4.822 4.350 0.001 0.000 0.298 26 T C -0.642 174.165 174.700 0.179 0.000 1.031 26 T CA -0.438 61.789 62.100 0.211 0.000 0.993 26 T CB 1.382 70.417 68.868 0.279 0.000 1.045 26 T HN 0.538 nan 8.240 nan 0.000 0.454 27 S N 2.103 117.881 115.700 0.130 0.000 2.722 27 S HA 0.699 5.169 4.470 0.001 0.000 0.292 27 S C 1.226 175.905 174.600 0.132 0.000 1.135 27 S CA 0.061 58.334 58.200 0.122 0.000 1.003 27 S CB 1.043 64.287 63.200 0.074 0.000 1.067 27 S HN 1.870 nan 8.310 nan 0.000 0.546 28 G N -0.099 108.782 108.800 0.135 0.000 2.168 28 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 28 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 28 G C -0.206 174.792 174.900 0.162 0.000 0.997 28 G CA 0.234 45.403 45.100 0.116 0.000 0.708 28 G HN 1.066 nan 8.290 nan 0.000 0.520 29 F N 1.136 121.130 119.950 0.074 0.000 2.572 29 F HA 0.419 4.946 4.527 0.001 0.000 0.370 29 F C 0.862 176.722 175.800 0.101 0.000 1.103 29 F CA 0.461 58.498 58.000 0.061 0.000 1.286 29 F CB 0.520 39.571 39.000 0.085 0.000 1.105 29 F HN 0.088 nan 8.300 nan 0.000 0.583 30 N N 3.614 121.849 118.700 -0.775 0.000 2.547 30 N HA 0.362 5.103 4.740 0.001 0.000 0.285 30 N C -0.699 174.412 175.510 -0.666 0.000 1.600 30 N CA 0.260 52.992 53.050 -0.529 0.000 0.872 30 N CB 0.159 38.650 38.487 0.007 0.000 1.412 30 N HN 1.030 nan 8.380 nan 0.000 0.489 31 G N 1.200 109.087 108.800 -1.521 0.000 2.402 31 G HA2 0.102 4.063 3.960 0.001 0.000 0.666 31 G HA3 0.102 4.063 3.960 0.001 0.000 0.666 31 G C -2.161 172.493 174.900 -0.409 0.000 1.402 31 G CA -0.933 43.741 45.100 -0.711 0.000 0.920 31 G HN 0.173 nan 8.290 nan 0.000 0.651 32 L N 0.566 121.659 121.223 -0.216 0.000 2.410 32 L HA 0.912 5.252 4.340 0.001 0.000 0.270 32 L C -1.168 175.589 176.870 -0.188 0.000 0.983 32 L CA -0.878 53.892 54.840 -0.118 0.000 0.822 32 L CB 1.408 43.426 42.059 -0.068 0.000 1.285 32 L HN 0.530 nan 8.230 nan 0.000 0.409 33 F N 2.804 122.710 119.950 -0.074 0.000 2.492 33 F HA 0.527 5.054 4.527 0.001 0.000 0.327 33 F C -0.842 174.903 175.800 -0.092 0.000 1.079 33 F CA 0.023 58.057 58.000 0.057 0.000 0.967 33 F CB 1.657 40.789 39.000 0.220 0.000 1.169 33 F HN 0.401 nan 8.300 nan 0.000 0.472 34 W N 2.437 123.833 121.300 0.160 0.000 2.666 34 W HA 0.590 5.250 4.660 0.000 0.000 0.334 34 W C -1.383 175.128 176.519 -0.013 0.000 1.051 34 W CA -0.562 56.849 57.345 0.110 0.000 1.224 34 W CB 1.360 30.818 29.460 -0.003 0.000 1.405 34 W HN 0.296 nan 8.180 nan 0.000 0.513 35 Y N 1.123 121.706 120.300 0.473 0.000 2.499 35 Y HA 0.298 4.848 4.550 0.001 0.000 0.347 35 Y C -0.149 175.896 175.900 0.240 0.000 0.987 35 Y CA -1.249 57.052 58.100 0.335 0.000 1.044 35 Y CB 2.302 40.962 38.460 0.335 0.000 1.245 35 Y HN 0.266 nan 8.280 nan 0.000 0.461 36 Q N 2.953 122.899 119.800 0.243 0.000 2.290 36 Q HA 0.334 4.674 4.340 0.001 0.000 0.259 36 Q C -1.366 174.589 176.000 -0.075 0.000 0.941 36 Q CA -0.692 55.062 55.803 -0.082 0.000 0.912 36 Q CB 1.330 30.014 28.738 -0.091 0.000 1.244 36 Q HN 0.737 nan 8.270 nan 0.000 0.441 37 Q N 3.837 123.507 119.800 -0.216 0.000 2.320 37 Q HA 0.229 4.569 4.340 0.001 0.000 0.268 37 Q C -1.213 174.664 176.000 -0.206 0.000 1.023 37 Q CA -0.683 55.043 55.803 -0.127 0.000 0.744 37 Q CB 0.965 29.672 28.738 -0.051 0.000 1.246 37 Q HN 0.711 nan 8.270 nan 0.000 0.462 38 H N 1.210 120.248 119.070 -0.052 0.000 2.707 38 H HA 0.156 4.712 4.556 0.001 0.000 0.359 38 H C 0.084 175.401 175.328 -0.018 0.000 1.113 38 H CA 0.432 56.459 56.048 -0.034 0.000 1.422 38 H CB 1.089 30.848 29.762 -0.006 0.000 1.443 38 H HN 0.756 nan 8.280 nan 0.000 0.591 39 A N 1.595 124.490 122.820 0.126 0.000 2.565 39 A HA 0.278 4.598 4.320 0.001 0.000 0.237 39 A C 1.578 179.200 177.584 0.063 0.000 1.053 39 A CA 0.779 52.859 52.037 0.072 0.000 0.755 39 A CB -0.618 18.423 19.000 0.069 0.000 0.980 39 A HN 0.998 nan 8.150 nan 0.000 0.506 40 G N 1.166 109.988 108.800 0.036 0.000 2.328 40 G HA2 -0.322 3.638 3.960 0.001 0.000 0.256 40 G HA3 -0.322 3.638 3.960 0.001 0.000 0.256 40 G C 0.327 175.241 174.900 0.024 0.000 1.014 40 G CA 1.067 46.182 45.100 0.025 0.000 0.620 40 G HN 1.507 nan 8.290 nan 0.000 0.530 41 E N 0.623 120.849 120.200 0.044 0.000 2.254 41 E HA 0.758 5.109 4.350 0.001 0.000 0.258 41 E C 0.464 177.086 176.600 0.037 0.000 1.033 41 E CA -0.430 55.997 56.400 0.046 0.000 0.893 41 E CB 1.355 31.097 29.700 0.071 0.000 1.204 41 E HN 0.991 nan 8.360 nan 0.000 0.425 42 A N 1.634 124.476 122.820 0.037 0.000 2.407 42 A HA 0.348 4.668 4.320 0.001 0.000 0.248 42 A C -2.072 175.544 177.584 0.052 0.000 1.082 42 A CA -1.205 50.846 52.037 0.023 0.000 0.785 42 A CB -0.284 18.733 19.000 0.028 0.000 1.020 42 A HN 0.559 nan 8.150 nan 0.000 0.489 43 P HA 0.306 nan 4.420 nan 0.000 0.279 43 P C -0.402 177.048 177.300 0.249 0.000 1.239 43 P CA 0.071 63.234 63.100 0.106 0.000 0.789 43 P CB 1.068 32.776 31.700 0.014 0.000 0.933 44 T N -0.279 114.472 114.554 0.329 0.000 2.887 44 T HA 0.479 4.829 4.350 0.001 0.000 0.288 44 T C -0.276 174.661 174.700 0.395 0.000 1.021 44 T CA -0.876 61.445 62.100 0.368 0.000 1.000 44 T CB 0.849 69.861 68.868 0.240 0.000 1.034 44 T HN 0.245 nan 8.240 nan 0.000 0.467 45 F N 2.488 122.532 119.950 0.155 0.000 2.578 45 F HA 0.394 4.921 4.527 0.001 0.000 0.376 45 F C 0.128 175.930 175.800 0.002 0.000 1.085 45 F CA -0.574 57.334 58.000 -0.153 0.000 1.260 45 F CB 0.159 39.132 39.000 -0.045 0.000 1.095 45 F HN 0.601 nan 8.300 nan 0.000 0.573 46 L N 3.378 124.090 121.223 -0.852 0.000 2.546 46 L HA 0.261 4.602 4.340 0.001 0.000 0.182 46 L C 0.450 176.638 176.870 -1.138 0.000 1.167 46 L CA 0.498 54.932 54.840 -0.676 0.000 0.845 46 L CB -0.284 41.698 42.059 -0.129 0.000 1.134 46 L HN 0.702 nan 8.230 nan 0.000 0.500 47 S N -1.846 113.400 115.700 -0.757 0.000 2.564 47 S HA 0.522 4.993 4.470 0.001 0.000 0.274 47 S C -1.487 173.151 174.600 0.063 0.000 1.124 47 S CA -0.579 57.438 58.200 -0.305 0.000 0.869 47 S CB 2.044 65.192 63.200 -0.086 0.000 1.105 47 S HN 0.134 nan 8.310 nan 0.000 0.472 48 Y N 1.690 121.977 120.300 -0.021 0.000 2.376 48 Y HA 0.627 5.177 4.550 0.001 0.000 0.340 48 Y C -1.244 174.511 175.900 -0.242 0.000 0.965 48 Y CA -0.833 57.010 58.100 -0.428 0.000 1.078 48 Y CB 1.634 39.767 38.460 -0.546 0.000 1.193 48 Y HN 0.852 nan 8.280 nan 0.000 0.452 49 N N 5.372 123.506 118.700 -0.943 0.000 2.410 49 N HA 0.329 5.070 4.740 0.001 0.000 0.287 49 N C -0.792 174.259 175.510 -0.765 0.000 1.044 49 N CA -0.329 52.311 53.050 -0.682 0.000 0.881 49 N CB 2.612 40.931 38.487 -0.279 0.000 1.405 49 N HN 0.632 nan 8.380 nan 0.000 0.490 50 V N 2.473 122.015 119.914 -0.621 0.000 3.431 50 V HA 0.311 4.432 4.120 0.001 0.000 0.255 50 V C 0.002 176.076 176.094 -0.034 0.000 1.403 50 V CA 0.454 62.595 62.300 -0.266 0.000 1.101 50 V CB 0.512 32.175 31.823 -0.267 0.000 0.891 50 V HN 0.438 nan 8.190 nan 0.000 0.446 51 L N 0.920 122.083 121.223 -0.099 0.000 2.352 51 L HA 0.546 4.886 4.340 0.001 0.000 0.269 51 L C -0.286 176.510 176.870 -0.124 0.000 1.034 51 L CA -0.848 53.954 54.840 -0.064 0.000 0.806 51 L CB 0.770 42.799 42.059 -0.050 0.000 1.244 51 L HN 0.076 nan 8.230 nan 0.000 0.447 52 D N 0.849 121.175 120.400 -0.122 0.000 2.423 52 D HA 0.478 5.119 4.640 0.001 0.000 0.238 52 D C 0.464 176.633 176.300 -0.218 0.000 1.142 52 D CA 1.076 54.951 54.000 -0.208 0.000 0.884 52 D CB 1.273 41.987 40.800 -0.143 0.000 1.199 52 D HN 0.766 nan 8.370 nan 0.000 0.438 53 G N -0.079 108.503 108.800 -0.362 0.000 2.316 53 G HA2 0.122 4.082 3.960 0.001 0.000 0.349 53 G HA3 0.122 4.082 3.960 0.001 0.000 0.349 53 G C -1.891 172.887 174.900 -0.204 0.000 1.274 53 G CA -0.885 44.091 45.100 -0.208 0.000 1.018 53 G HN 0.475 nan 8.290 nan 0.000 0.486 54 L N 1.152 122.375 121.223 -0.001 0.000 2.353 54 L HA 0.640 4.981 4.340 0.001 0.000 0.270 54 L C 0.350 177.225 176.870 0.008 0.000 1.003 54 L CA -0.648 54.229 54.840 0.062 0.000 0.862 54 L CB 1.172 43.336 42.059 0.175 0.000 1.221 54 L HN 0.721 nan 8.230 nan 0.000 0.430 55 E N 4.146 124.327 120.200 -0.031 0.000 2.316 55 E HA 0.175 4.525 4.350 0.001 0.000 0.275 55 E C -1.000 175.599 176.600 -0.003 0.000 1.029 55 E CA -0.224 56.166 56.400 -0.018 0.000 0.871 55 E CB 0.742 30.424 29.700 -0.031 0.000 1.022 55 E HN 0.571 nan 8.360 nan 0.000 0.418 56 E N 4.278 124.484 120.200 0.010 0.000 2.171 56 E HA 0.238 4.589 4.350 0.001 0.000 0.271 56 E C -0.634 175.975 176.600 0.015 0.000 0.916 56 E CA -0.578 55.831 56.400 0.015 0.000 0.774 56 E CB 1.793 31.503 29.700 0.018 0.000 1.128 56 E HN 0.317 nan 8.360 nan 0.000 0.403 57 K N 1.860 122.269 120.400 0.014 0.000 3.098 57 K HA 0.312 4.632 4.320 0.001 0.000 0.170 57 K C -0.355 176.225 176.600 -0.035 0.000 1.106 57 K CA -0.013 56.276 56.287 0.004 0.000 0.864 57 K CB 0.627 33.133 32.500 0.011 0.000 1.047 57 K HN 0.833 nan 8.250 nan 0.000 0.609 62 F N 1.456 121.368 119.950 -0.063 0.000 2.444 62 F HA 0.564 5.092 4.527 0.001 0.000 0.342 62 F C 0.426 176.163 175.800 -0.105 0.000 1.121 62 F CA -1.412 56.526 58.000 -0.104 0.000 0.997 62 F CB 1.972 40.898 39.000 -0.124 0.000 1.130 62 F HN -0.261 nan 8.300 nan 0.000 0.454 63 S N 1.135 116.879 115.700 0.073 0.000 2.593 63 S HA 0.651 5.121 4.470 0.001 0.000 0.297 63 S C -0.496 174.040 174.600 -0.107 0.000 1.112 63 S CA -0.706 57.495 58.200 0.001 0.000 1.043 63 S CB 2.019 65.238 63.200 0.032 0.000 1.054 63 S HN 0.494 nan 8.310 nan 0.000 0.516 64 S N 1.592 117.221 115.700 -0.118 0.000 2.594 64 S HA 0.684 5.155 4.470 0.001 0.000 0.296 64 S C -1.515 172.975 174.600 -0.184 0.000 1.124 64 S CA -0.582 57.499 58.200 -0.199 0.000 1.011 64 S CB 0.329 63.449 63.200 -0.134 0.000 1.016 64 S HN 0.533 nan 8.310 nan 0.000 0.485 65 F N 5.310 124.929 119.950 -0.551 0.000 2.508 65 F HA 0.822 5.349 4.527 0.000 0.000 0.325 65 F C -1.306 174.259 175.800 -0.391 0.000 1.090 65 F CA -0.889 56.754 58.000 -0.594 0.000 0.945 65 F CB 1.343 39.601 39.000 -1.236 0.000 1.156 65 F HN 0.507 nan 8.300 nan 0.000 0.463 66 L N 4.245 124.850 121.223 -1.030 0.000 2.381 66 L HA 0.655 4.995 4.340 0.001 0.000 0.268 66 L C -1.193 175.171 176.870 -0.843 0.000 0.997 66 L CA -0.161 54.276 54.840 -0.671 0.000 0.818 66 L CB 2.220 44.063 42.059 -0.361 0.000 1.310 66 L HN 0.540 nan 8.230 nan 0.000 0.416 67 S N 3.267 118.746 115.700 -0.368 0.000 2.383 67 S HA 0.428 4.898 4.470 0.001 0.000 0.196 67 S C 0.871 175.376 174.600 -0.158 0.000 1.364 67 S CA -0.553 57.543 58.200 -0.172 0.000 1.212 67 S CB 0.306 63.606 63.200 0.168 0.000 1.171 67 S HN 0.807 nan 8.310 nan 0.000 0.456 68 R N 1.214 121.602 120.500 -0.188 0.000 2.091 68 R HA -0.073 4.267 4.340 0.001 0.000 0.238 68 R C 2.024 178.223 176.300 -0.168 0.000 1.136 68 R CA 1.866 57.832 56.100 -0.224 0.000 0.959 68 R CB -0.410 29.814 30.300 -0.127 0.000 0.856 68 R HN 0.474 nan 8.270 nan 0.000 0.437 69 S N 0.638 116.280 115.700 -0.096 0.000 2.400 69 S HA -0.096 4.375 4.470 0.001 0.000 0.232 69 S C 1.303 175.852 174.600 -0.085 0.000 1.025 69 S CA 1.297 59.458 58.200 -0.065 0.000 0.993 69 S CB 0.041 63.222 63.200 -0.031 0.000 0.808 69 S HN 0.328 nan 8.310 nan 0.000 0.478 70 K N 0.187 120.525 120.400 -0.104 0.000 2.438 70 K HA 0.244 4.565 4.320 0.001 0.000 0.205 70 K C 0.632 177.100 176.600 -0.219 0.000 1.033 70 K CA 0.218 56.439 56.287 -0.110 0.000 1.089 70 K CB 0.839 33.310 32.500 -0.048 0.000 0.857 70 K HN 0.307 nan 8.250 nan 0.000 0.522 71 G N 2.664 111.205 108.800 -0.432 0.000 2.386 71 G HA2 -0.309 3.651 3.960 0.001 0.000 0.295 71 G HA3 -0.309 3.651 3.960 0.001 0.000 0.295 71 G C -0.726 173.691 174.900 -0.806 0.000 0.979 71 G CA 0.585 45.022 45.100 -1.105 0.000 1.193 71 G HN 0.419 nan 8.290 nan 0.000 0.508 72 Y N 0.074 120.072 120.300 -0.504 0.000 2.492 72 Y HA 0.723 5.273 4.550 0.001 0.000 0.346 72 Y C -0.263 175.693 175.900 0.092 0.000 0.997 72 Y CA -0.936 57.094 58.100 -0.117 0.000 1.025 72 Y CB 2.336 40.808 38.460 0.019 0.000 1.263 72 Y HN 0.672 nan 8.280 nan 0.000 0.454 73 S N 4.395 119.764 115.700 -0.551 0.000 2.565 73 S HA 0.778 5.248 4.470 0.001 0.000 0.269 73 S C -2.265 172.205 174.600 -0.217 0.000 1.153 73 S CA -0.425 57.617 58.200 -0.264 0.000 0.835 73 S CB 0.915 64.188 63.200 0.121 0.000 1.122 73 S HN 0.896 nan 8.310 nan 0.000 0.462 74 Y N 1.051 121.340 120.300 -0.018 0.000 2.552 74 Y HA 0.794 5.344 4.550 0.000 0.000 0.337 74 Y C -1.791 173.938 175.900 -0.284 0.000 1.094 74 Y CA -1.364 56.700 58.100 -0.059 0.000 1.028 74 Y CB 0.690 39.059 38.460 -0.153 0.000 1.321 74 Y HN 0.600 nan 8.280 nan 0.000 0.456 75 L N 3.967 124.855 121.223 -0.559 0.000 2.282 75 L HA 0.647 4.987 4.340 0.001 0.000 0.288 75 L C -1.533 175.080 176.870 -0.428 0.000 1.033 75 L CA -0.799 53.507 54.840 -0.890 0.000 0.807 75 L CB 1.259 42.245 42.059 -1.789 0.000 1.209 75 L HN 0.818 nan 8.230 nan 0.000 0.423 76 L N 6.090 127.169 121.223 -0.240 0.000 2.262 76 L HA 0.498 4.838 4.340 0.001 0.000 0.288 76 L C -1.042 175.712 176.870 -0.193 0.000 1.035 76 L CA -0.026 54.742 54.840 -0.120 0.000 0.820 76 L CB 0.791 42.887 42.059 0.062 0.000 1.204 76 L HN 0.549 nan 8.230 nan 0.000 0.424 77 L N 5.265 126.331 121.223 -0.262 0.000 2.295 77 L HA 0.520 4.861 4.340 0.001 0.000 0.285 77 L C -0.335 176.550 176.870 0.026 0.000 1.035 77 L CA -0.766 53.985 54.840 -0.150 0.000 0.806 77 L CB 1.336 43.153 42.059 -0.404 0.000 1.214 77 L HN 0.562 nan 8.230 nan 0.000 0.426 78 K N 1.887 122.383 120.400 0.161 0.000 2.318 78 K HA 0.438 4.759 4.320 0.001 0.000 0.249 78 K C -0.680 175.967 176.600 0.079 0.000 0.942 78 K CA -0.801 55.533 56.287 0.079 0.000 0.808 78 K CB 1.712 34.245 32.500 0.055 0.000 1.189 78 K HN 0.461 nan 8.250 nan 0.000 0.428 79 E N 1.249 121.472 120.200 0.038 0.000 2.246 79 E HA -0.204 4.146 4.350 0.001 0.000 0.211 79 E C -0.900 175.731 176.600 0.051 0.000 1.278 79 E CA -0.087 56.330 56.400 0.027 0.000 0.694 79 E CB -0.915 28.790 29.700 0.008 0.000 1.166 79 E HN 0.227 nan 8.360 nan 0.000 0.370 80 L N 1.504 122.761 121.223 0.057 0.000 2.660 80 L HA -0.047 4.293 4.340 0.001 0.000 0.272 80 L C 0.858 177.775 176.870 0.078 0.000 1.194 80 L CA 1.372 56.259 54.840 0.078 0.000 0.945 80 L CB 0.220 42.309 42.059 0.050 0.000 1.212 80 L HN 0.275 nan 8.230 nan 0.000 0.490 81 Q N 2.196 122.059 119.800 0.105 0.000 2.180 81 Q HA 0.351 4.691 4.340 0.001 0.000 0.241 81 Q C 0.951 177.015 176.000 0.107 0.000 0.970 81 Q CA -0.418 55.440 55.803 0.092 0.000 0.919 81 Q CB 1.010 29.802 28.738 0.089 0.000 1.222 81 Q HN 0.451 nan 8.270 nan 0.000 0.482 82 M N 0.505 120.158 119.600 0.089 0.000 2.254 82 M HA -0.095 4.386 4.480 0.001 0.000 0.265 82 M C 1.267 177.641 176.300 0.124 0.000 1.066 82 M CA 1.464 56.819 55.300 0.092 0.000 1.123 82 M CB -0.773 31.862 32.600 0.059 0.000 1.388 82 M HN 0.612 nan 8.290 nan 0.000 0.425 83 K N -0.772 119.707 120.400 0.131 0.000 2.504 83 K HA -0.075 4.245 4.320 0.001 0.000 0.195 83 K C 0.725 177.518 176.600 0.322 0.000 1.036 83 K CA 1.027 57.422 56.287 0.181 0.000 0.984 83 K CB -0.157 32.419 32.500 0.127 0.000 0.788 83 K HN 0.154 nan 8.250 nan 0.000 0.488 84 D N 1.186 121.752 120.400 0.276 0.000 2.347 84 D HA -0.005 4.635 4.640 0.001 0.000 0.213 84 D C -0.194 176.284 176.300 0.296 0.000 0.985 84 D CA 0.364 54.565 54.000 0.334 0.000 0.879 84 D CB 0.202 41.199 40.800 0.329 0.000 0.919 84 D HN 0.083 nan 8.370 nan 0.000 0.526 85 S N 0.722 116.566 115.700 0.239 0.000 2.589 85 S HA 0.339 4.809 4.470 0.001 0.000 0.306 85 S C 0.214 174.909 174.600 0.158 0.000 1.221 85 S CA -0.138 58.178 58.200 0.194 0.000 1.159 85 S CB 0.124 63.423 63.200 0.166 0.000 0.990 85 S HN 0.325 nan 8.310 nan 0.000 0.514 86 A N 3.372 126.215 122.820 0.039 0.000 2.493 86 A HA 0.759 5.080 4.320 0.001 0.000 0.300 86 A C -0.683 176.776 177.584 -0.207 0.000 1.152 86 A CA -0.679 51.220 52.037 -0.230 0.000 0.643 86 A CB 0.907 19.448 19.000 -0.765 0.000 1.316 86 A HN 0.491 nan 8.150 nan 0.000 0.469 87 S N -0.893 114.629 115.700 -0.296 0.000 2.525 87 S HA 0.707 5.178 4.470 0.001 0.000 0.290 87 S C -1.762 172.657 174.600 -0.303 0.000 1.152 87 S CA -0.113 58.005 58.200 -0.137 0.000 1.072 87 S CB 0.277 63.455 63.200 -0.036 0.000 1.027 87 S HN 0.410 nan 8.310 nan 0.000 0.500 88 Y N 3.800 124.173 120.300 0.122 0.000 2.345 88 Y HA 0.469 5.020 4.550 0.001 0.000 0.331 88 Y C -0.201 175.912 175.900 0.355 0.000 0.959 88 Y CA -0.725 57.512 58.100 0.229 0.000 1.204 88 Y CB 0.833 39.391 38.460 0.163 0.000 1.135 88 Y HN 0.399 nan 8.280 nan 0.000 0.477 89 L N 3.578 125.078 121.223 0.462 0.000 2.307 89 L HA 0.542 4.882 4.340 0.001 0.000 0.282 89 L C -0.325 176.653 176.870 0.179 0.000 1.051 89 L CA -0.718 54.329 54.840 0.345 0.000 0.804 89 L CB 1.306 43.599 42.059 0.390 0.000 1.197 89 L HN 0.637 nan 8.230 nan 0.000 0.431 90 c N 3.494 121.988 118.600 -0.176 0.000 2.298 90 c HA 0.878 5.448 4.570 0.001 0.000 0.323 90 c C 0.265 174.136 174.090 -0.366 0.000 1.284 90 c CA -0.345 55.573 56.329 -0.684 0.000 1.577 90 c CB -0.019 41.908 42.510 -0.970 0.000 2.249 90 c HN 0.910 nan 8.230 nan 0.000 0.497 91 A N 5.134 127.721 122.820 -0.389 0.000 2.374 91 A HA 0.861 5.182 4.320 0.001 0.000 0.317 91 A C -1.195 176.218 177.584 -0.285 0.000 1.094 91 A CA -0.416 51.330 52.037 -0.486 0.000 0.765 91 A CB 1.469 19.871 19.000 -0.998 0.000 1.268 91 A HN 0.904 nan 8.150 nan 0.000 0.438 92 V N 2.113 121.871 119.914 -0.261 0.000 2.540 92 V HA 0.370 4.490 4.120 0.001 0.000 0.302 92 V C -0.347 175.671 176.094 -0.127 0.000 1.035 92 V CA -0.504 61.682 62.300 -0.189 0.000 0.873 92 V CB 1.621 33.303 31.823 -0.234 0.000 0.992 92 V HN 0.965 nan 8.190 nan 0.000 0.428 93 Q N 2.772 122.514 119.800 -0.097 0.000 2.278 93 Q HA 0.784 5.125 4.340 0.001 0.000 0.257 93 Q C -0.317 175.625 176.000 -0.096 0.000 0.928 93 Q CA -0.264 55.512 55.803 -0.044 0.000 0.932 93 Q CB 2.095 30.874 28.738 0.068 0.000 1.221 93 Q HN 0.946 nan 8.270 nan 0.000 0.434 94 A N 1.515 124.258 122.820 -0.129 0.000 2.587 94 A HA 0.466 4.787 4.320 0.001 0.000 0.293 94 A C 0.209 177.454 177.584 -0.564 0.000 1.087 94 A CA -0.625 51.293 52.037 -0.199 0.000 0.692 94 A CB 1.537 20.497 19.000 -0.068 0.000 1.291 94 A HN 0.642 nan 8.150 nan 0.000 0.407 95 S N 0.398 115.760 115.700 -0.563 0.000 2.368 95 S HA -0.048 4.423 4.470 0.001 0.000 0.225 95 S C 2.127 176.525 174.600 -0.335 0.000 1.030 95 S CA 1.873 59.691 58.200 -0.636 0.000 0.999 95 S CB -0.544 62.515 63.200 -0.236 0.000 0.844 95 S HN 1.335 nan 8.310 nan 0.000 0.459 96 G N 1.704 110.393 108.800 -0.185 0.000 2.839 96 G HA2 -0.252 3.708 3.960 0.001 0.000 0.221 96 G HA3 -0.252 3.708 3.960 0.001 0.000 0.221 96 G C 1.268 176.104 174.900 -0.106 0.000 1.271 96 G CA 1.357 46.396 45.100 -0.101 0.000 0.789 96 G HN 0.594 nan 8.290 nan 0.000 0.659 97 G N -0.948 107.786 108.800 -0.109 0.000 2.752 97 G HA2 0.304 4.264 3.960 0.001 0.000 0.209 97 G HA3 0.304 4.264 3.960 0.001 0.000 0.209 97 G C 0.715 175.536 174.900 -0.133 0.000 1.392 97 G CA 1.930 46.975 45.100 -0.091 0.000 0.873 97 G HN 1.375 nan 8.290 nan 0.000 0.586 103 I N 3.935 124.533 120.570 0.046 0.000 2.396 103 I HA 0.271 4.442 4.170 0.001 0.000 0.289 103 I C -2.170 173.942 176.117 -0.007 0.000 1.056 103 I CA -1.917 59.398 61.300 0.023 0.000 1.365 103 I CB 0.477 38.487 38.000 0.018 0.000 1.407 103 I HN -0.126 nan 8.210 nan 0.000 0.509 104 P HA -0.014 nan 4.420 nan 0.000 0.255 104 P C -0.902 176.312 177.300 -0.143 0.000 1.173 104 P CA 0.300 63.313 63.100 -0.146 0.000 0.780 104 P CB -0.000 31.567 31.700 -0.221 0.000 0.758 105 T N 4.515 118.966 114.554 -0.172 0.000 2.795 105 T HA 0.452 4.802 4.350 0.001 0.000 0.282 105 T C 0.016 174.609 174.700 -0.178 0.000 0.980 105 T CA -0.176 61.888 62.100 -0.060 0.000 1.012 105 T CB 0.276 69.126 68.868 -0.031 0.000 0.936 105 T HN 0.056 nan 8.240 nan 0.000 0.457 106 F N 0.993 120.917 119.950 -0.043 0.000 2.399 106 F HA 0.610 5.137 4.527 0.001 0.000 0.328 106 F C 1.290 177.072 175.800 -0.031 0.000 1.084 106 F CA -0.574 57.398 58.000 -0.047 0.000 1.053 106 F CB 1.098 40.057 39.000 -0.068 0.000 1.209 106 F HN 0.700 nan 8.300 nan 0.000 0.502 107 G N 0.967 109.843 108.800 0.126 0.000 2.588 107 G HA2 0.268 4.229 3.960 0.001 0.000 0.281 107 G HA3 0.268 4.229 3.960 0.001 0.000 0.281 107 G C 0.554 175.522 174.900 0.114 0.000 1.236 107 G CA -0.678 44.474 45.100 0.086 0.000 0.969 107 G HN 0.714 nan 8.290 nan 0.000 0.504 108 R N -0.354 120.199 120.500 0.088 0.000 2.235 108 R HA 0.206 4.546 4.340 0.001 0.000 0.213 108 R C 1.302 177.656 176.300 0.090 0.000 1.059 108 R CA 0.783 56.930 56.100 0.079 0.000 0.997 108 R CB -0.292 30.048 30.300 0.067 0.000 0.884 108 R HN 0.962 nan 8.270 nan 0.000 0.462 109 G N 0.052 108.922 108.800 0.116 0.000 2.690 109 G HA2 -0.190 3.770 3.960 0.001 0.000 0.686 109 G HA3 -0.190 3.770 3.960 0.001 0.000 0.686 109 G C -0.719 174.276 174.900 0.157 0.000 1.277 109 G CA -0.796 44.392 45.100 0.146 0.000 0.799 109 G HN 0.077 nan 8.290 nan 0.000 0.613 110 T N 0.652 115.332 114.554 0.211 0.000 2.847 110 T HA 0.602 4.953 4.350 0.001 0.000 0.291 110 T C 0.256 175.082 174.700 0.210 0.000 0.998 110 T CA 0.310 62.533 62.100 0.205 0.000 0.967 110 T CB 1.534 70.550 68.868 0.247 0.000 0.954 110 T HN 1.373 nan 8.240 nan 0.000 0.441 111 S N 3.421 119.208 115.700 0.145 0.000 2.474 111 S HA 0.489 4.959 4.470 0.001 0.000 0.276 111 S C -0.337 174.343 174.600 0.134 0.000 1.227 111 S CA -0.729 57.548 58.200 0.129 0.000 1.050 111 S CB -0.039 63.214 63.200 0.089 0.000 0.939 111 S HN 0.540 nan 8.310 nan 0.000 0.490 112 L N 7.120 128.451 121.223 0.181 0.000 2.276 112 L HA 0.598 4.938 4.340 0.001 0.000 0.286 112 L C -0.913 176.016 176.870 0.099 0.000 1.024 112 L CA -0.337 54.582 54.840 0.132 0.000 0.826 112 L CB 0.913 43.076 42.059 0.174 0.000 1.211 112 L HN 0.683 nan 8.230 nan 0.000 0.422 113 I N 5.932 126.519 120.570 0.028 0.000 2.312 113 I HA 0.245 4.415 4.170 0.001 0.000 0.291 113 I C -0.353 175.732 176.117 -0.054 0.000 1.031 113 I CA -0.620 60.685 61.300 0.009 0.000 1.293 113 I CB 1.260 39.252 38.000 -0.012 0.000 1.403 113 I HN 0.233 nan 8.210 nan 0.000 0.484 114 V N 6.482 126.415 119.914 0.032 0.000 2.339 114 V HA 0.158 4.278 4.120 0.001 0.000 0.261 114 V C 0.351 176.511 176.094 0.110 0.000 1.058 114 V CA -0.502 61.822 62.300 0.041 0.000 0.897 114 V CB -0.512 31.363 31.823 0.086 0.000 1.052 114 V HN 0.626 nan 8.190 nan 0.000 0.480 115 H N 6.380 125.480 119.070 0.050 0.000 2.815 115 H HA 0.176 4.732 4.556 0.001 0.000 0.350 115 H C -2.012 173.332 175.328 0.028 0.000 1.080 115 H CA -1.489 54.579 56.048 0.034 0.000 1.433 115 H CB 1.119 30.902 29.762 0.036 0.000 1.432 115 H HN 0.462 nan 8.280 nan 0.000 0.592 116 P HA -0.046 nan 4.420 nan 0.000 0.276 116 P C -1.109 176.233 177.300 0.070 0.000 1.252 116 P CA -0.296 62.835 63.100 0.052 0.000 0.802 116 P CB 0.735 32.402 31.700 -0.055 0.000 1.035 117 Y N 2.010 122.291 120.300 -0.032 0.000 2.452 117 Y HA 0.240 4.790 4.550 0.001 0.000 0.348 117 Y C 0.030 175.888 175.900 -0.069 0.000 0.985 117 Y CA -0.447 57.634 58.100 -0.032 0.000 1.214 117 Y CB -0.093 38.358 38.460 -0.015 0.000 1.136 117 Y HN 0.096 nan 8.280 nan 0.000 0.523 118 I N 7.581 127.876 120.570 -0.458 0.000 2.269 118 I HA 0.053 4.223 4.170 0.001 0.000 0.293 118 I C 1.152 176.972 176.117 -0.494 0.000 1.106 118 I CA 0.207 61.279 61.300 -0.380 0.000 1.248 118 I CB 0.718 38.539 38.000 -0.298 0.000 1.444 118 I HN 0.846 nan 8.210 nan 0.000 0.497 119 Q N 5.034 124.671 119.800 -0.271 0.000 2.002 119 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 119 Q C 0.104 176.066 176.000 -0.063 0.000 0.988 119 Q CA 1.491 57.247 55.803 -0.078 0.000 0.843 119 Q CB 0.370 29.205 28.738 0.162 0.000 0.908 119 Q HN 0.566 nan 8.270 nan 0.000 0.420 120 N N 1.441 120.129 118.700 -0.020 0.000 2.776 120 N HA 0.306 5.046 4.740 0.001 0.000 0.245 120 N C -2.666 172.839 175.510 -0.009 0.000 1.121 120 N CA -1.060 51.992 53.050 0.002 0.000 0.852 120 N CB 1.532 40.046 38.487 0.046 0.000 1.142 120 N HN 0.137 nan 8.380 nan 0.000 0.514 121 P HA 0.089 nan 4.420 nan 0.000 0.265 121 P C -0.253 177.044 177.300 -0.005 0.000 1.193 121 P CA 0.276 63.350 63.100 -0.044 0.000 0.765 121 P CB 0.803 32.474 31.700 -0.047 0.000 0.823 122 D N 2.678 123.079 120.400 0.001 0.000 2.772 122 D HA 0.222 4.862 4.640 0.001 0.000 0.326 122 D C -2.557 173.754 176.300 0.019 0.000 1.207 122 D CA -2.018 51.997 54.000 0.026 0.000 0.777 122 D CB 0.067 40.899 40.800 0.053 0.000 1.169 122 D HN 0.071 nan 8.370 nan 0.000 0.506 123 P HA 0.308 nan 4.420 nan 0.000 0.261 123 P C -0.960 176.359 177.300 0.031 0.000 1.203 123 P CA 0.080 63.205 63.100 0.041 0.000 0.767 123 P CB 0.931 32.703 31.700 0.119 0.000 0.785 124 A N 3.186 125.984 122.820 -0.036 0.000 2.539 124 A HA 0.666 4.987 4.320 0.001 0.000 0.296 124 A C -1.283 176.159 177.584 -0.236 0.000 1.073 124 A CA -0.600 51.301 52.037 -0.227 0.000 0.700 124 A CB 1.553 20.266 19.000 -0.478 0.000 1.296 124 A HN 0.259 nan 8.150 nan 0.000 0.405 125 V N 2.127 121.830 119.914 -0.351 0.000 2.407 125 V HA 0.478 4.598 4.120 0.001 0.000 0.291 125 V C -1.490 174.419 176.094 -0.308 0.000 1.018 125 V CA -0.313 61.875 62.300 -0.187 0.000 0.842 125 V CB 0.782 32.581 31.823 -0.041 0.000 0.996 125 V HN 0.738 nan 8.190 nan 0.000 0.426 126 Y N 2.382 122.763 120.300 0.135 0.000 2.409 126 Y HA 0.589 5.139 4.550 0.001 0.000 0.339 126 Y C 0.267 176.236 175.900 0.115 0.000 1.033 126 Y CA -0.903 57.259 58.100 0.103 0.000 1.094 126 Y CB 1.707 40.219 38.460 0.087 0.000 1.210 126 Y HN 0.562 nan 8.280 nan 0.000 0.456 127 Q N 2.191 122.144 119.800 0.255 0.000 2.278 127 Q HA 0.587 4.928 4.340 0.001 0.000 0.257 127 Q C -1.923 174.173 176.000 0.160 0.000 0.928 127 Q CA -0.610 55.300 55.803 0.179 0.000 0.932 127 Q CB 0.629 29.438 28.738 0.117 0.000 1.221 127 Q HN 0.613 nan 8.270 nan 0.000 0.434 128 L N 4.173 125.489 121.223 0.155 0.000 2.325 128 L HA 0.516 4.857 4.340 0.001 0.000 0.281 128 L C -0.338 176.591 176.870 0.098 0.000 1.004 128 L CA -0.209 54.700 54.840 0.115 0.000 0.823 128 L CB 1.619 43.748 42.059 0.116 0.000 1.236 128 L HN 0.578 nan 8.230 nan 0.000 0.415 129 R N 0.829 121.373 120.500 0.072 0.000 2.500 129 R HA 0.291 4.632 4.340 0.001 0.000 0.277 129 R C -0.591 175.736 176.300 0.045 0.000 1.026 129 R CA -1.072 55.066 56.100 0.064 0.000 1.058 129 R CB 1.085 31.418 30.300 0.055 0.000 1.078 129 R HN 0.594 nan 8.270 nan 0.000 0.509 130 D N -0.006 120.419 120.400 0.042 0.000 2.515 130 D HA -0.115 4.525 4.640 0.001 0.000 0.232 130 D C 0.462 176.771 176.300 0.016 0.000 1.157 130 D CA 0.882 54.896 54.000 0.023 0.000 0.871 130 D CB 0.855 41.670 40.800 0.025 0.000 1.200 130 D HN 0.378 nan 8.370 nan 0.000 0.466 131 S N 1.920 117.623 115.700 0.005 0.000 2.891 131 S HA 0.192 4.662 4.470 0.001 0.000 0.247 131 S C -0.002 174.597 174.600 -0.001 0.000 1.063 131 S CA 0.001 58.203 58.200 0.003 0.000 0.857 131 S CB 0.174 63.374 63.200 -0.001 0.000 0.800 131 S HN 0.441 nan 8.310 nan 0.000 0.540 132 K N 0.814 121.210 120.400 -0.007 0.000 2.375 132 K HA 0.524 4.844 4.320 0.001 0.000 0.249 132 K C -0.785 175.807 176.600 -0.013 0.000 0.942 132 K CA -0.108 56.174 56.287 -0.009 0.000 0.806 132 K CB 1.838 34.331 32.500 -0.012 0.000 1.227 132 K HN 0.229 nan 8.250 nan 0.000 0.430 133 S N 0.500 116.195 115.700 -0.009 0.000 3.576 133 S HA -0.166 4.305 4.470 0.001 0.000 0.294 133 S C -0.262 174.336 174.600 -0.005 0.000 1.224 133 S CA 0.818 59.012 58.200 -0.010 0.000 0.866 133 S CB -1.583 61.605 63.200 -0.020 0.000 1.017 133 S HN 0.915 nan 8.310 nan 0.000 0.597 134 S N 0.284 115.986 115.700 0.003 0.000 3.769 134 S HA 0.074 4.545 4.470 0.001 0.000 0.656 134 S C -0.119 174.491 174.600 0.017 0.000 1.960 134 S CA 0.760 58.967 58.200 0.012 0.000 2.104 134 S CB -0.260 62.949 63.200 0.014 0.000 0.328 134 S HN 1.042 nan 8.310 nan 0.000 1.640 135 D N -0.712 119.706 120.400 0.030 0.000 10.605 135 D HA -0.073 4.568 4.640 0.001 0.000 0.353 135 D C 0.419 176.755 176.300 0.060 0.000 3.115 135 D CA 0.446 54.475 54.000 0.048 0.000 2.585 135 D CB -0.333 40.497 40.800 0.050 0.000 1.232 135 D HN 0.402 nan 8.370 nan 0.000 0.955 136 K N 0.098 120.551 120.400 0.089 0.000 2.028 136 K HA 0.170 4.490 4.320 0.001 0.000 0.211 136 K C 1.157 177.825 176.600 0.113 0.000 1.034 136 K CA 1.146 57.497 56.287 0.107 0.000 0.999 136 K CB -0.481 32.103 32.500 0.141 0.000 1.060 136 K HN 0.686 nan 8.250 nan 0.000 0.451 137 S N -1.204 114.594 115.700 0.164 0.000 2.752 137 S HA 0.568 5.038 4.470 0.001 0.000 0.284 137 S C -1.013 173.736 174.600 0.248 0.000 1.189 137 S CA -1.021 57.280 58.200 0.167 0.000 0.835 137 S CB 1.721 65.013 63.200 0.153 0.000 1.192 137 S HN 0.024 nan 8.310 nan 0.000 0.506 138 V N 0.446 120.503 119.914 0.239 0.000 2.808 138 V HA 0.486 4.606 4.120 0.001 0.000 0.308 138 V C -0.669 175.609 176.094 0.307 0.000 1.099 138 V CA -0.742 61.747 62.300 0.315 0.000 0.920 138 V CB 1.526 33.471 31.823 0.203 0.000 1.014 138 V HN 1.257 nan 8.190 nan 0.000 0.425 139 c N 4.930 123.760 118.600 0.383 0.000 2.401 139 c HA 0.733 5.303 4.570 0.001 0.000 0.365 139 c C -0.010 174.341 174.090 0.436 0.000 1.250 139 c CA -0.666 55.879 56.329 0.361 0.000 2.131 139 c CB 0.698 43.416 42.510 0.346 0.000 2.445 139 c HN 0.714 nan 8.230 nan 0.000 0.550 140 L N 3.507 124.959 121.223 0.382 0.000 2.342 140 L HA 0.537 4.878 4.340 0.001 0.000 0.276 140 L C -0.812 176.247 176.870 0.314 0.000 0.997 140 L CA -0.221 54.841 54.840 0.370 0.000 0.838 140 L CB 0.348 42.593 42.059 0.310 0.000 1.224 140 L HN 0.649 nan 8.230 nan 0.000 0.416 141 F N 4.817 124.777 119.950 0.016 0.000 2.413 141 F HA 0.625 5.153 4.527 0.001 0.000 0.359 141 F C 0.133 176.012 175.800 0.131 0.000 1.122 141 F CA 0.138 57.991 58.000 -0.245 0.000 1.160 141 F CB 0.652 38.987 39.000 -1.109 0.000 1.146 141 F HN 0.592 nan 8.300 nan 0.000 0.514 142 T N 3.874 118.348 114.554 -0.133 0.000 2.841 142 T HA 0.333 4.684 4.350 0.001 0.000 0.296 142 T C -0.642 173.919 174.700 -0.232 0.000 1.166 142 T CA -0.325 61.686 62.100 -0.148 0.000 1.007 142 T CB 1.064 69.962 68.868 0.050 0.000 1.253 142 T HN 0.581 nan 8.240 nan 0.000 0.511 143 D N 0.067 120.271 120.400 -0.326 0.000 3.076 143 D HA -0.143 4.497 4.640 0.001 0.000 0.218 143 D C 0.037 176.178 176.300 -0.264 0.000 1.156 143 D CA 1.250 55.114 54.000 -0.226 0.000 0.921 143 D CB -1.967 38.828 40.800 -0.008 0.000 1.113 143 D HN 0.507 nan 8.370 nan 0.000 0.418 144 F N 1.461 121.187 119.950 -0.375 0.000 2.403 144 F HA 0.448 4.975 4.527 0.001 0.000 0.320 144 F C 1.004 176.660 175.800 -0.240 0.000 1.176 144 F CA -1.243 56.560 58.000 -0.329 0.000 1.206 144 F CB 0.342 39.053 39.000 -0.482 0.000 1.235 144 F HN -0.191 nan 8.300 nan 0.000 0.565 145 D N -0.610 119.799 120.400 0.015 0.000 2.313 145 D HA 0.217 4.858 4.640 0.001 0.000 0.247 145 D C 0.630 176.900 176.300 -0.051 0.000 1.094 145 D CA -0.610 53.335 54.000 -0.092 0.000 0.925 145 D CB 1.387 42.133 40.800 -0.091 0.000 1.188 145 D HN 0.516 nan 8.370 nan 0.000 0.430 146 S N 0.150 115.741 115.700 -0.182 0.000 2.440 146 S HA -0.185 4.285 4.470 0.001 0.000 0.240 146 S C 1.548 175.947 174.600 -0.335 0.000 1.014 146 S CA 0.868 58.870 58.200 -0.329 0.000 0.980 146 S CB -0.257 62.727 63.200 -0.360 0.000 0.775 146 S HN 0.513 nan 8.310 nan 0.000 0.499 147 Q N 0.965 120.698 119.800 -0.113 0.000 2.435 147 Q HA 0.116 4.457 4.340 0.001 0.000 0.207 147 Q C 0.442 176.453 176.000 0.019 0.000 0.956 147 Q CA 0.405 56.194 55.803 -0.023 0.000 0.917 147 Q CB -0.582 28.164 28.738 0.012 0.000 0.997 147 Q HN 0.446 nan 8.270 nan 0.000 0.497 148 T N 2.448 117.034 114.554 0.053 0.000 2.916 148 T HA 0.152 4.503 4.350 0.001 0.000 0.303 148 T C 0.291 175.003 174.700 0.020 0.000 1.025 148 T CA -0.167 61.955 62.100 0.037 0.000 1.142 148 T CB 0.405 69.278 68.868 0.008 0.000 0.947 148 T HN 0.043 nan 8.240 nan 0.000 0.544 149 N N 1.963 120.664 118.700 0.002 0.000 2.392 149 N HA 0.337 5.078 4.740 0.001 0.000 0.283 149 N C -0.889 174.628 175.510 0.012 0.000 1.003 149 N CA -0.480 52.588 53.050 0.030 0.000 0.892 149 N CB 1.888 40.402 38.487 0.046 0.000 1.193 149 N HN 0.276 nan 8.380 nan 0.000 0.487 150 V N 2.128 122.075 119.914 0.056 0.000 2.389 150 V HA 0.128 4.249 4.120 0.001 0.000 0.264 150 V C 0.445 176.599 176.094 0.099 0.000 1.049 150 V CA -0.441 61.919 62.300 0.101 0.000 0.932 150 V CB 0.459 32.398 31.823 0.193 0.000 1.011 150 V HN 0.589 nan 8.190 nan 0.000 0.475 151 S N 5.125 120.870 115.700 0.075 0.000 2.562 151 S HA 0.188 4.659 4.470 0.001 0.000 0.281 151 S C 0.161 174.777 174.600 0.026 0.000 1.333 151 S CA -0.514 57.707 58.200 0.035 0.000 1.052 151 S CB 0.685 63.888 63.200 0.004 0.000 0.884 151 S HN 0.681 nan 8.310 nan 0.000 0.506 152 Q N 1.537 121.343 119.800 0.011 0.000 2.407 152 Q HA 0.260 4.600 4.340 0.001 0.000 0.214 152 Q C 0.371 176.339 176.000 -0.054 0.000 1.043 152 Q CA -0.164 55.634 55.803 -0.009 0.000 0.983 152 Q CB 0.869 29.609 28.738 0.004 0.000 1.211 152 Q HN 0.856 nan 8.270 nan 0.000 0.564 153 S N 0.003 115.655 115.700 -0.080 0.000 2.562 153 S HA 0.439 4.909 4.470 0.001 0.000 0.275 153 S C -0.122 174.408 174.600 -0.117 0.000 1.281 153 S CA -0.688 57.432 58.200 -0.134 0.000 1.045 153 S CB 1.399 64.481 63.200 -0.198 0.000 0.962 153 S HN 0.317 nan 8.310 nan 0.000 0.503 154 K N 0.661 120.984 120.400 -0.127 0.000 2.177 154 K HA 0.306 4.627 4.320 0.001 0.000 0.238 154 K C 0.393 176.904 176.600 -0.150 0.000 1.015 154 K CA 0.105 56.325 56.287 -0.112 0.000 0.922 154 K CB 0.413 32.859 32.500 -0.089 0.000 1.127 154 K HN 0.953 nan 8.250 nan 0.000 0.469 155 D N -0.901 119.424 120.400 -0.126 0.000 2.955 155 D HA -0.305 4.335 4.640 0.001 0.000 0.205 155 D C -0.157 176.033 176.300 -0.183 0.000 1.104 155 D CA 1.720 55.636 54.000 -0.141 0.000 1.005 155 D CB -1.273 39.443 40.800 -0.141 0.000 1.123 155 D HN 0.503 nan 8.370 nan 0.000 0.407 156 S N -1.535 114.041 115.700 -0.207 0.000 3.017 156 S HA -0.321 4.149 4.470 0.001 0.000 0.283 156 S C 0.737 175.110 174.600 -0.377 0.000 1.304 156 S CA 1.580 59.650 58.200 -0.217 0.000 1.224 156 S CB -1.163 61.970 63.200 -0.111 0.000 1.480 156 S HN 0.709 nan 8.310 nan 0.000 0.698 157 D N 0.217 120.328 120.400 -0.481 0.000 2.323 157 D HA 0.179 4.820 4.640 0.001 0.000 0.218 157 D C 0.682 176.290 176.300 -1.154 0.000 0.973 157 D CA 0.442 54.045 54.000 -0.662 0.000 0.890 157 D CB 0.029 40.594 40.800 -0.390 0.000 1.011 157 D HN 0.373 nan 8.370 nan 0.000 0.499 158 V N 2.060 121.430 119.914 -0.906 0.000 2.488 158 V HA 0.077 4.197 4.120 0.001 0.000 0.277 158 V C -0.663 174.822 176.094 -1.015 0.000 1.046 158 V CA -0.276 61.442 62.300 -0.970 0.000 0.986 158 V CB 0.050 31.527 31.823 -0.577 0.000 0.989 158 V HN 0.018 nan 8.190 nan 0.000 0.475 159 Y N 5.022 124.812 120.300 -0.850 0.000 2.335 159 Y HA 0.709 5.260 4.550 0.001 0.000 0.338 159 Y C 0.051 175.531 175.900 -0.699 0.000 0.977 159 Y CA -0.954 56.593 58.100 -0.921 0.000 1.114 159 Y CB 1.171 38.653 38.460 -1.629 0.000 1.182 159 Y HN 0.429 nan 8.280 nan 0.000 0.463 160 I N 3.168 123.604 120.570 -0.223 0.000 2.436 160 I HA 0.368 4.538 4.170 0.001 0.000 0.289 160 I C 0.097 176.277 176.117 0.104 0.000 1.010 160 I CA -0.904 60.360 61.300 -0.060 0.000 1.098 160 I CB 2.130 40.047 38.000 -0.139 0.000 1.266 160 I HN 0.658 nan 8.210 nan 0.000 0.434 161 T N 0.332 115.040 114.554 0.256 0.000 2.849 161 T HA 0.228 4.578 4.350 0.001 0.000 0.284 161 T C -0.062 174.785 174.700 0.245 0.000 1.004 161 T CA -0.709 61.551 62.100 0.266 0.000 1.021 161 T CB 1.537 70.597 68.868 0.320 0.000 1.013 161 T HN 0.453 nan 8.240 nan 0.000 0.527 162 D N 0.753 121.276 120.400 0.205 0.000 2.362 162 D HA 0.120 4.761 4.640 0.001 0.000 0.242 162 D C 0.319 176.757 176.300 0.230 0.000 1.132 162 D CA -0.403 53.715 54.000 0.196 0.000 0.907 162 D CB 0.806 41.699 40.800 0.156 0.000 1.195 162 D HN 0.703 nan 8.370 nan 0.000 0.429 163 K N 0.405 120.954 120.400 0.248 0.000 2.436 163 K HA 0.211 4.531 4.320 0.001 0.000 0.275 163 K C -0.195 176.516 176.600 0.185 0.000 0.999 163 K CA -0.562 55.893 56.287 0.280 0.000 0.980 163 K CB 0.570 33.279 32.500 0.349 0.000 0.919 163 K HN 0.308 nan 8.250 nan 0.000 0.484 164 C N 1.998 121.379 119.300 0.135 0.000 2.898 164 C HA 0.598 5.059 4.460 0.001 0.000 0.304 164 C C -1.010 173.982 174.990 0.004 0.000 1.237 164 C CA -0.609 58.456 59.018 0.079 0.000 1.529 164 C CB 1.550 29.342 27.740 0.087 0.000 2.021 164 C HN 0.694 nan 8.230 nan 0.000 0.474 165 V N 5.137 125.048 119.914 -0.004 0.000 2.417 165 V HA 0.538 4.659 4.120 0.001 0.000 0.291 165 V C -0.062 176.007 176.094 -0.041 0.000 1.024 165 V CA -0.304 61.962 62.300 -0.057 0.000 0.861 165 V CB 1.117 32.915 31.823 -0.042 0.000 0.985 165 V HN 0.870 nan 8.190 nan 0.000 0.436 166 L N 1.790 122.973 121.223 -0.068 0.000 2.334 166 L HA 0.920 5.260 4.340 0.001 0.000 0.272 166 L C -0.594 176.241 176.870 -0.058 0.000 1.020 166 L CA -0.324 54.494 54.840 -0.037 0.000 0.812 166 L CB 1.428 43.482 42.059 -0.008 0.000 1.264 166 L HN 0.496 nan 8.230 nan 0.000 0.439 167 D N 2.517 122.905 120.400 -0.020 0.000 2.471 167 D HA 0.432 5.072 4.640 0.001 0.000 0.245 167 D C -0.921 175.403 176.300 0.039 0.000 1.116 167 D CA -0.261 53.732 54.000 -0.012 0.000 0.853 167 D CB 1.196 41.991 40.800 -0.008 0.000 1.123 167 D HN 0.651 nan 8.370 nan 0.000 0.540 168 M N 4.247 123.905 119.600 0.097 0.000 2.319 168 M HA 0.253 4.733 4.480 0.001 0.000 0.343 168 M C 1.305 177.664 176.300 0.099 0.000 1.364 168 M CA -0.237 55.138 55.300 0.125 0.000 1.292 168 M CB 0.871 33.599 32.600 0.214 0.000 1.432 168 M HN 0.302 nan 8.290 nan 0.000 0.448 169 R N 0.391 120.926 120.500 0.058 0.000 2.096 169 R HA -0.131 4.210 4.340 0.001 0.000 0.235 169 R C 2.445 178.771 176.300 0.043 0.000 1.127 169 R CA 1.965 58.091 56.100 0.044 0.000 0.968 169 R CB -0.206 30.111 30.300 0.028 0.000 0.861 169 R HN 0.757 nan 8.270 nan 0.000 0.440 170 S N 0.594 116.317 115.700 0.039 0.000 2.356 170 S HA -0.140 4.331 4.470 0.001 0.000 0.223 170 S C 1.850 176.471 174.600 0.035 0.000 1.032 170 S CA 1.129 59.346 58.200 0.028 0.000 1.005 170 S CB -0.138 63.072 63.200 0.017 0.000 0.867 170 S HN 0.213 nan 8.310 nan 0.000 0.449 171 M N 1.269 120.899 119.600 0.050 0.000 2.563 171 M HA 0.216 4.696 4.480 0.001 0.000 0.231 171 M C 0.185 176.547 176.300 0.104 0.000 1.136 171 M CA 0.379 55.712 55.300 0.054 0.000 1.026 171 M CB -0.531 32.083 32.600 0.022 0.000 1.597 171 M HN 0.281 nan 8.290 nan 0.000 0.495 172 D N 1.056 121.517 120.400 0.103 0.000 2.697 172 D HA -0.245 4.395 4.640 0.001 0.000 0.238 172 D C -1.109 175.297 176.300 0.177 0.000 1.152 172 D CA 0.548 54.611 54.000 0.104 0.000 0.666 172 D CB -0.690 40.154 40.800 0.073 0.000 1.037 172 D HN 0.316 nan 8.370 nan 0.000 0.423 173 F N 0.981 120.931 119.950 0.000 0.000 2.520 173 F HA 0.622 5.149 4.527 0.001 0.000 0.322 173 F C -0.563 175.230 175.800 -0.012 0.000 1.103 173 F CA -0.697 57.299 58.000 -0.006 0.000 0.926 173 F CB 1.450 40.442 39.000 -0.014 0.000 1.154 173 F HN -0.121 nan 8.300 nan 0.000 0.453 174 K N 3.551 123.452 120.400 -0.832 0.000 2.427 174 K HA 0.664 4.984 4.320 0.001 0.000 0.252 174 K C -1.481 174.562 176.600 -0.929 0.000 0.931 174 K CA -0.841 55.060 56.287 -0.643 0.000 0.793 174 K CB 2.255 34.572 32.500 -0.304 0.000 1.211 174 K HN 0.696 nan 8.250 nan 0.000 0.426 175 S N 1.343 116.676 115.700 -0.613 0.000 2.541 175 S HA 0.465 4.936 4.470 0.001 0.000 0.271 175 S C -0.944 173.415 174.600 -0.401 0.000 1.133 175 S CA -1.144 56.748 58.200 -0.515 0.000 0.876 175 S CB 1.384 64.375 63.200 -0.348 0.000 1.105 175 S HN 0.477 nan 8.310 nan 0.000 0.470 176 N N 1.359 119.709 118.700 -0.583 0.000 2.508 176 N HA 0.685 5.425 4.740 0.001 0.000 0.285 176 N C -0.905 174.169 175.510 -0.727 0.000 1.144 176 N CA -0.316 52.288 53.050 -0.744 0.000 0.978 176 N CB 1.757 39.450 38.487 -1.323 0.000 1.180 176 N HN 0.908 nan 8.380 nan 0.000 0.484 177 S N -0.967 114.548 115.700 -0.309 0.000 2.584 177 S HA 0.681 5.151 4.470 0.001 0.000 0.280 177 S C -1.090 173.662 174.600 0.253 0.000 1.162 177 S CA -1.067 57.137 58.200 0.006 0.000 0.951 177 S CB 1.237 64.447 63.200 0.016 0.000 1.108 177 S HN 0.685 nan 8.310 nan 0.000 0.464 178 A N 2.050 125.111 122.820 0.403 0.000 2.354 178 A HA 0.943 5.263 4.320 0.001 0.000 0.321 178 A C -0.842 177.063 177.584 0.535 0.000 1.125 178 A CA -0.986 51.335 52.037 0.472 0.000 0.799 178 A CB 1.566 20.913 19.000 0.579 0.000 1.293 178 A HN 1.111 nan 8.150 nan 0.000 0.452 179 V N 0.632 120.877 119.914 0.551 0.000 2.531 179 V HA 0.721 4.841 4.120 0.001 0.000 0.301 179 V C 0.042 176.493 176.094 0.594 0.000 1.034 179 V CA -0.115 62.513 62.300 0.547 0.000 0.865 179 V CB 1.472 33.536 31.823 0.402 0.000 0.995 179 V HN 1.350 nan 8.190 nan 0.000 0.424 180 A N 5.198 128.358 122.820 0.566 0.000 2.374 180 A HA 0.957 5.277 4.320 0.001 0.000 0.305 180 A C -1.312 176.617 177.584 0.574 0.000 1.053 180 A CA -0.564 51.680 52.037 0.345 0.000 0.726 180 A CB 1.180 20.077 19.000 -0.172 0.000 1.229 180 A HN 1.298 nan 8.150 nan 0.000 0.431 181 W N 1.422 122.811 121.300 0.149 0.000 3.118 181 W HA 0.812 5.472 4.660 0.001 0.000 0.328 181 W C -0.722 175.625 176.519 -0.287 0.000 1.239 181 W CA -0.530 56.867 57.345 0.087 0.000 1.176 181 W CB 1.050 30.601 29.460 0.151 0.000 1.433 181 W HN 0.820 nan 8.180 nan 0.000 0.562 182 S N -0.009 115.364 115.700 -0.545 0.000 2.671 182 S HA 0.396 4.866 4.470 0.001 0.000 0.277 182 S C -0.250 174.227 174.600 -0.204 0.000 1.165 182 S CA -0.668 57.097 58.200 -0.724 0.000 0.822 182 S CB 1.549 63.932 63.200 -1.363 0.000 1.150 182 S HN 0.697 nan 8.310 nan 0.000 0.479 183 N N 0.329 118.936 118.700 -0.155 0.000 2.432 183 N HA 0.116 4.857 4.740 0.001 0.000 0.174 183 N C 0.025 175.521 175.510 -0.024 0.000 1.037 183 N CA -0.089 52.959 53.050 -0.004 0.000 0.892 183 N CB 0.077 38.587 38.487 0.038 0.000 1.049 183 N HN 0.446 nan 8.380 nan 0.000 0.442 184 K N 2.055 122.399 120.400 -0.093 0.000 2.530 184 K HA -0.056 4.264 4.320 0.001 0.000 0.280 184 K C 0.852 177.482 176.600 0.050 0.000 1.004 184 K CA 0.147 56.412 56.287 -0.036 0.000 1.071 184 K CB 0.498 32.955 32.500 -0.071 0.000 0.876 184 K HN 0.108 nan 8.250 nan 0.000 0.487 185 S N 2.082 117.815 115.700 0.056 0.000 2.561 185 S HA -0.051 4.419 4.470 0.001 0.000 0.225 185 S C -0.069 174.587 174.600 0.093 0.000 0.977 185 S CA 0.607 58.855 58.200 0.079 0.000 0.926 185 S CB 0.022 63.254 63.200 0.054 0.000 0.769 185 S HN 0.688 nan 8.310 nan 0.000 0.533 186 D N 0.945 121.402 120.400 0.095 0.000 2.706 186 D HA 0.308 4.949 4.640 0.001 0.000 0.236 186 D C -0.890 175.504 176.300 0.156 0.000 1.231 186 D CA -0.229 53.824 54.000 0.089 0.000 0.828 186 D CB -0.350 40.482 40.800 0.053 0.000 1.015 186 D HN 0.488 nan 8.370 nan 0.000 0.484 187 F N 1.188 121.133 119.950 -0.008 0.000 2.402 187 F HA 0.593 5.121 4.527 0.001 0.000 0.355 187 F C -0.108 175.697 175.800 0.009 0.000 1.123 187 F CA -0.876 57.117 58.000 -0.012 0.000 1.021 187 F CB 0.748 39.742 39.000 -0.010 0.000 1.160 187 F HN 0.018 nan 8.300 nan 0.000 0.451 188 A N 3.902 126.423 122.820 -0.498 0.000 2.347 188 A HA 0.537 4.857 4.320 0.001 0.000 0.301 188 A C -0.046 177.128 177.584 -0.682 0.000 1.163 188 A CA -0.546 51.229 52.037 -0.437 0.000 0.860 188 A CB 0.773 19.648 19.000 -0.208 0.000 1.367 188 A HN 0.932 nan 8.150 nan 0.000 0.461 189 c N -1.412 116.980 118.600 -0.347 0.000 2.820 189 c HA 0.368 4.938 4.570 0.001 0.000 0.323 189 c C 2.840 176.863 174.090 -0.112 0.000 1.279 189 c CA 0.571 56.763 56.329 -0.229 0.000 1.790 189 c CB -0.815 41.656 42.510 -0.065 0.000 2.328 189 c HN 0.904 nan 8.230 nan 0.000 0.579 190 A N 2.681 125.436 122.820 -0.107 0.000 2.076 190 A HA -0.169 4.152 4.320 0.001 0.000 0.220 190 A C 1.556 179.095 177.584 -0.076 0.000 1.160 190 A CA 2.186 54.178 52.037 -0.074 0.000 0.653 190 A CB -0.418 18.544 19.000 -0.063 0.000 0.801 190 A HN 0.760 nan 8.150 nan 0.000 0.455 191 N N -1.662 116.976 118.700 -0.103 0.000 2.241 191 N HA 0.360 5.101 4.740 0.001 0.000 0.238 191 N C 0.846 176.297 175.510 -0.099 0.000 1.244 191 N CA 0.639 53.638 53.050 -0.086 0.000 0.880 191 N CB -0.240 38.203 38.487 -0.074 0.000 1.179 191 N HN 0.171 nan 8.380 nan 0.000 0.513 192 A N 0.188 122.929 122.820 -0.131 0.000 1.969 192 A HA 0.135 4.455 4.320 0.001 0.000 0.218 192 A C 0.384 177.823 177.584 -0.241 0.000 1.169 192 A CA 0.608 52.546 52.037 -0.166 0.000 0.635 192 A CB -0.553 18.311 19.000 -0.227 0.000 0.810 192 A HN 0.208 nan 8.150 nan 0.000 0.445 193 F N 1.170 121.025 119.950 -0.158 0.000 2.732 193 F HA 0.321 4.849 4.527 0.001 0.000 0.312 193 F C 0.105 175.778 175.800 -0.211 0.000 1.240 193 F CA -0.614 57.253 58.000 -0.222 0.000 1.211 193 F CB 0.044 38.774 39.000 -0.449 0.000 1.331 193 F HN 0.094 nan 8.300 nan 0.000 0.537 194 N N 0.000 118.665 118.700 -0.058 0.000 1.763 194 N HA 0.000 4.740 4.740 0.001 0.000 0.220 194 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 194 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667