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 3ck6_1_C DATA FIRST_RESID 2 DATA SEQUENCE GFXIEHWDFS TPXATQETTT AEHIQPNHWY HCERLHPDIR GWLEDNHVPR DATA SEQUENCE ATVDHLLADE SRPSFHPLDD DNFXLILRGI NXNENASPED XLSIRILYFQ DATA SEQUENCE GALISTRKIP SRAIXEIRQA LAEHKGPKSL ASLLNQIIEG LNGKIDLYLD DATA SEQUENCE TIEETLNEFD VNDESTYNHI AAQKALISIK RFIRPQQYAI RDLIESESEL DATA SEQUENCE VTSRPHQYRF AHNNITRINE TIEFYLGEVA LFQDEIKHNR DE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 2 G C 0.000 174.519 174.900 -0.634 0.000 0.946 2 G CA 0.000 44.864 45.100 -0.394 0.000 0.502 6 E N 0.221 120.339 120.200 -0.137 0.000 2.392 6 E HA 0.417 4.790 4.350 0.038 0.000 0.279 6 E C -1.523 174.978 176.600 -0.166 0.000 0.964 6 E CA -0.623 55.697 56.400 -0.133 0.000 0.777 6 E CB 2.560 32.266 29.700 0.010 0.000 1.249 6 E HN 0.215 nan 8.360 nan 0.000 0.449 7 H N 2.502 121.363 119.070 -0.348 0.000 2.934 7 H HA 0.397 4.979 4.556 0.043 0.000 0.340 7 H C -1.772 173.267 175.328 -0.482 0.000 1.008 7 H CA -0.773 55.085 56.048 -0.317 0.000 1.317 7 H CB 0.872 30.515 29.762 -0.199 0.000 1.670 7 H HN 0.410 nan 8.280 nan 0.000 0.516 8 W N 3.345 124.677 121.300 0.053 0.000 2.936 8 W HA 0.220 4.894 4.660 0.024 0.000 0.338 8 W C -0.902 175.481 176.519 -0.226 0.000 1.121 8 W CA -0.660 56.612 57.345 -0.120 0.000 1.209 8 W CB 1.690 31.163 29.460 0.022 0.000 1.420 8 W HN 0.530 nan 8.180 nan 0.000 0.516 9 D N 1.459 121.693 120.400 -0.276 0.000 2.349 9 D HA 0.277 4.940 4.640 0.038 0.000 0.232 9 D C -0.633 175.517 176.300 -0.251 0.000 1.071 9 D CA -0.524 53.195 54.000 -0.468 0.000 0.832 9 D CB 0.620 41.082 40.800 -0.563 0.000 1.086 9 D HN 0.191 nan 8.370 nan 0.000 0.504 10 F N 1.987 121.949 119.950 0.020 0.000 2.730 10 F HA 0.152 4.707 4.527 0.047 0.000 0.295 10 F C 2.123 177.969 175.800 0.077 0.000 1.143 10 F CA -0.265 57.782 58.000 0.078 0.000 1.367 10 F CB 0.206 39.267 39.000 0.102 0.000 0.970 10 F HN 0.274 nan 8.300 nan 0.000 0.514 11 S N -0.633 115.167 115.700 0.165 0.000 2.442 11 S HA -0.101 4.392 4.470 0.038 0.000 0.236 11 S C 1.209 175.877 174.600 0.114 0.000 1.007 11 S CA 1.435 59.724 58.200 0.149 0.000 0.965 11 S CB -0.358 62.919 63.200 0.127 0.000 0.773 11 S HN 0.543 nan 8.310 nan 0.000 0.504 12 T N -1.013 113.593 114.554 0.088 0.000 2.907 12 T HA 0.629 5.002 4.350 0.038 0.000 0.290 12 T C -3.153 171.597 174.700 0.083 0.000 1.066 12 T CA -2.237 59.905 62.100 0.069 0.000 1.012 12 T CB 1.304 70.192 68.868 0.034 0.000 1.184 12 T HN -0.227 nan 8.240 nan 0.000 0.522 16 T N -0.418 114.160 114.554 0.040 0.000 2.855 16 T HA 0.672 5.045 4.350 0.038 0.000 0.281 16 T C -0.148 174.443 174.700 -0.182 0.000 1.007 16 T CA -0.568 61.550 62.100 0.030 0.000 1.009 16 T CB 1.610 70.429 68.868 -0.082 0.000 0.983 16 T HN 0.838 nan 8.240 nan 0.000 0.455 17 Q N 1.512 120.990 119.800 -0.537 0.000 2.314 17 Q HA 0.282 4.644 4.340 0.038 0.000 0.258 17 Q C -0.533 175.042 176.000 -0.708 0.000 0.954 17 Q CA -0.228 54.863 55.803 -1.187 0.000 0.890 17 Q CB 0.552 28.549 28.738 -1.235 0.000 1.210 17 Q HN 0.632 nan 8.270 nan 0.000 0.410 18 E N 1.602 121.326 120.200 -0.794 0.000 2.378 18 E HA 0.205 4.577 4.350 0.038 0.000 0.265 18 E C -0.891 175.458 176.600 -0.418 0.000 0.932 18 E CA -0.677 55.342 56.400 -0.635 0.000 0.795 18 E CB 1.588 30.670 29.700 -1.029 0.000 1.296 18 E HN 0.661 nan 8.360 nan 0.000 0.438 19 T N 0.112 114.557 114.554 -0.182 0.000 2.934 19 T HA 0.007 4.380 4.350 0.038 0.000 0.306 19 T C 1.029 175.739 174.700 0.016 0.000 1.042 19 T CA 0.583 62.642 62.100 -0.068 0.000 1.145 19 T CB 0.109 68.965 68.868 -0.021 0.000 0.982 19 T HN 0.519 nan 8.240 nan 0.000 0.544 20 T N 1.418 115.908 114.554 -0.107 0.000 3.194 20 T HA 0.087 4.460 4.350 0.038 0.000 0.251 20 T C 1.338 175.872 174.700 -0.278 0.000 1.132 20 T CA 0.260 62.245 62.100 -0.192 0.000 1.028 20 T CB -0.036 68.683 68.868 -0.249 0.000 0.976 20 T HN 0.560 nan 8.240 nan 0.000 0.535 21 T N 1.842 116.295 114.554 -0.167 0.000 3.214 21 T HA 0.588 4.961 4.350 0.038 0.000 0.264 21 T C 0.704 175.344 174.700 -0.100 0.000 1.012 21 T CA -0.330 61.666 62.100 -0.174 0.000 0.901 21 T CB -0.658 68.139 68.868 -0.117 0.000 1.070 21 T HN 0.607 nan 8.240 nan 0.000 0.561 22 A N 1.487 124.283 122.820 -0.039 0.000 2.524 22 A HA 0.223 4.565 4.320 0.038 0.000 0.250 22 A C 1.247 178.886 177.584 0.092 0.000 1.078 22 A CA -0.154 51.933 52.037 0.084 0.000 0.761 22 A CB 0.221 19.364 19.000 0.239 0.000 1.012 22 A HN 0.728 nan 8.150 nan 0.000 0.500 23 E N 2.105 122.282 120.200 -0.039 0.000 2.276 23 E HA 0.001 4.374 4.350 0.038 0.000 0.193 23 E C -0.216 176.339 176.600 -0.075 0.000 0.983 23 E CA 0.640 56.991 56.400 -0.082 0.000 0.861 23 E CB -0.096 29.370 29.700 -0.390 0.000 0.817 23 E HN 0.897 nan 8.360 nan 0.000 0.485 24 H N 0.247 119.403 119.070 0.143 0.000 2.529 24 H HA 0.453 5.031 4.556 0.038 0.000 0.348 24 H C -0.580 174.712 175.328 -0.059 0.000 1.152 24 H CA -0.988 55.048 56.048 -0.020 0.000 1.202 24 H CB 2.088 31.850 29.762 0.000 0.000 1.562 24 H HN -0.071 nan 8.280 nan 0.000 0.515 25 I N 2.613 123.127 120.570 -0.094 0.000 2.371 25 I HA 0.098 4.291 4.170 0.038 0.000 0.290 25 I C -0.182 175.971 176.117 0.060 0.000 1.028 25 I CA 0.017 61.239 61.300 -0.131 0.000 1.345 25 I CB 0.650 38.502 38.000 -0.246 0.000 1.407 25 I HN 0.457 nan 8.210 nan 0.000 0.501 26 Q N 7.344 127.233 119.800 0.149 0.000 2.345 26 Q HA 0.445 4.808 4.340 0.038 0.000 0.268 26 Q C -2.471 173.600 176.000 0.118 0.000 1.054 26 Q CA -2.067 53.724 55.803 -0.019 0.000 0.835 26 Q CB 1.987 30.494 28.738 -0.386 0.000 1.339 26 Q HN 0.311 nan 8.270 nan 0.000 0.447 27 P HA -0.023 nan 4.420 nan 0.000 0.266 27 P C -0.756 176.754 177.300 0.350 0.000 1.195 27 P CA 0.561 63.768 63.100 0.178 0.000 0.768 27 P CB 0.329 32.090 31.700 0.101 0.000 0.838 28 N N -2.076 116.846 118.700 0.371 0.000 2.984 28 N HA -0.194 4.568 4.740 0.038 0.000 0.227 28 N C -0.322 175.517 175.510 0.548 0.000 0.903 28 N CA 0.648 53.949 53.050 0.418 0.000 0.995 28 N CB -1.693 37.009 38.487 0.358 0.000 1.065 28 N HN 0.588 nan 8.380 nan 0.000 0.585 29 H N -1.027 118.267 119.070 0.375 0.000 2.481 29 H HA 0.466 5.046 4.556 0.040 0.000 0.339 29 H C -0.563 174.979 175.328 0.356 0.000 1.131 29 H CA -0.138 56.116 56.048 0.344 0.000 1.301 29 H CB 0.440 30.302 29.762 0.168 0.000 1.476 29 H HN 0.240 nan 8.280 nan 0.000 0.529 30 W N 4.433 125.895 121.300 0.271 0.000 2.475 30 W HA 0.356 5.036 4.660 0.033 0.000 0.317 30 W C -1.705 174.824 176.519 0.016 0.000 1.046 30 W CA -1.365 56.124 57.345 0.239 0.000 1.215 30 W CB 0.347 30.063 29.460 0.427 0.000 1.335 30 W HN 0.464 nan 8.180 nan 0.000 0.471 31 Y N 5.683 126.093 120.300 0.183 0.000 2.328 31 Y HA 0.254 4.828 4.550 0.040 0.000 0.333 31 Y C -0.201 175.532 175.900 -0.278 0.000 0.958 31 Y CA -0.924 57.122 58.100 -0.090 0.000 1.167 31 Y CB 0.960 39.501 38.460 0.136 0.000 1.151 31 Y HN 0.386 nan 8.280 nan 0.000 0.470 32 H N 2.798 121.538 119.070 -0.549 0.000 2.519 32 H HA 0.661 5.239 4.556 0.037 0.000 0.316 32 H C -1.259 173.999 175.328 -0.116 0.000 1.065 32 H CA -1.037 54.812 56.048 -0.332 0.000 1.264 32 H CB 0.524 29.955 29.762 -0.552 0.000 1.413 32 H HN 0.805 nan 8.280 nan 0.000 0.465 33 C N 4.093 123.221 119.300 -0.287 0.000 2.802 33 C HA 0.328 4.811 4.460 0.038 0.000 0.307 33 C C -0.386 174.503 174.990 -0.169 0.000 1.222 33 C CA -1.099 57.839 59.018 -0.134 0.000 1.580 33 C CB 1.908 29.701 27.740 0.087 0.000 2.119 33 C HN 0.730 nan 8.230 nan 0.000 0.479 34 E N 1.224 121.388 120.200 -0.060 0.000 2.217 34 E HA 0.071 4.444 4.350 0.038 0.000 0.279 34 E C 0.903 177.519 176.600 0.026 0.000 1.068 34 E CA 0.075 56.467 56.400 -0.014 0.000 0.882 34 E CB 0.711 30.447 29.700 0.061 0.000 1.039 34 E HN 0.586 nan 8.360 nan 0.000 0.418 35 R N 3.488 123.989 120.500 0.000 0.000 2.096 35 R HA -0.082 4.281 4.340 0.038 0.000 0.235 35 R C 1.563 177.866 176.300 0.005 0.000 1.127 35 R CA 1.090 57.190 56.100 -0.000 0.000 0.968 35 R CB 0.152 30.451 30.300 -0.002 0.000 0.861 35 R HN 0.448 nan 8.270 nan 0.000 0.440 36 L N 0.273 121.509 121.223 0.021 0.000 2.592 36 L HA 0.076 4.439 4.340 0.038 0.000 0.227 36 L C 0.647 177.531 176.870 0.024 0.000 1.127 36 L CA -0.360 54.486 54.840 0.010 0.000 0.884 36 L CB -0.204 41.854 42.059 -0.002 0.000 1.065 36 L HN 0.278 nan 8.230 nan 0.000 0.457 37 H N 2.863 121.919 119.070 -0.024 0.000 2.886 37 H HA 0.044 4.623 4.556 0.039 0.000 0.329 37 H C -1.441 173.866 175.328 -0.035 0.000 1.044 37 H CA -1.247 54.797 56.048 -0.006 0.000 1.456 37 H CB 1.642 31.438 29.762 0.057 0.000 1.464 37 H HN -0.053 nan 8.280 nan 0.000 0.573 38 P HA -0.156 nan 4.420 nan 0.000 0.218 38 P C 0.490 177.829 177.300 0.065 0.000 1.146 38 P CA 1.161 64.227 63.100 -0.057 0.000 0.813 38 P CB 0.481 32.101 31.700 -0.133 0.000 0.778 39 D N -1.064 119.512 120.400 0.293 0.000 2.354 39 D HA 0.039 4.702 4.640 0.038 0.000 0.209 39 D C 1.896 178.064 176.300 -0.220 0.000 1.015 39 D CA 0.008 54.087 54.000 0.132 0.000 0.867 39 D CB -0.393 40.585 40.800 0.298 0.000 0.933 39 D HN 0.219 nan 8.370 nan 0.000 0.520 40 I N 0.844 121.182 120.570 -0.387 0.000 2.315 40 I HA -0.237 3.956 4.170 0.038 0.000 0.248 40 I C 2.417 178.346 176.117 -0.314 0.000 1.117 40 I CA 0.921 61.780 61.300 -0.735 0.000 1.404 40 I CB 0.195 37.851 38.000 -0.574 0.000 1.071 40 I HN -0.138 nan 8.210 nan 0.000 0.419 41 R N 0.636 121.031 120.500 -0.175 0.000 2.083 41 R HA -0.167 4.195 4.340 0.038 0.000 0.237 41 R C 2.237 178.469 176.300 -0.112 0.000 1.137 41 R CA 1.845 57.873 56.100 -0.121 0.000 0.951 41 R CB -0.734 29.515 30.300 -0.085 0.000 0.851 41 R HN 0.482 nan 8.270 nan 0.000 0.434 42 G N -0.008 108.742 108.800 -0.083 0.000 2.418 42 G HA2 -0.317 3.666 3.960 0.038 0.000 0.217 42 G HA3 -0.317 3.666 3.960 0.038 0.000 0.217 42 G C 1.147 176.018 174.900 -0.048 0.000 1.158 42 G CA 0.657 45.724 45.100 -0.055 0.000 0.771 42 G HN 0.594 nan 8.290 nan 0.000 0.545 43 W N 1.289 122.444 121.300 -0.242 0.000 2.335 43 W HA -0.056 4.628 4.660 0.039 0.000 0.311 43 W C 2.341 178.713 176.519 -0.245 0.000 1.213 43 W CA 1.505 58.712 57.345 -0.231 0.000 1.274 43 W CB -0.350 28.923 29.460 -0.312 0.000 1.148 43 W HN 0.143 nan 8.180 nan 0.000 0.498 44 L N 0.092 121.161 121.223 -0.258 0.000 2.027 44 L HA -0.191 4.172 4.340 0.038 0.000 0.206 44 L C 2.486 179.103 176.870 -0.422 0.000 1.074 44 L CA 1.821 56.393 54.840 -0.448 0.000 0.745 44 L CB -0.920 40.971 42.059 -0.280 0.000 0.898 44 L HN 0.007 nan 8.230 nan 0.000 0.433 45 E N -0.093 119.938 120.200 -0.282 0.000 2.072 45 E HA -0.200 4.173 4.350 0.038 0.000 0.190 45 E C 1.746 178.187 176.600 -0.265 0.000 0.982 45 E CA 1.086 57.350 56.400 -0.227 0.000 0.803 45 E CB -0.068 29.544 29.700 -0.145 0.000 0.755 45 E HN 0.421 nan 8.360 nan 0.000 0.453 46 D N 0.905 121.141 120.400 -0.273 0.000 2.158 46 D HA -0.134 4.528 4.640 0.038 0.000 0.197 46 D C 1.175 177.149 176.300 -0.544 0.000 0.995 46 D CA 0.883 54.695 54.000 -0.312 0.000 0.846 46 D CB -0.272 40.407 40.800 -0.202 0.000 0.941 46 D HN 0.070 nan 8.370 nan 0.000 0.456 47 N N -0.042 118.321 118.700 -0.562 0.000 2.362 47 N HA -0.028 4.734 4.740 0.038 0.000 0.204 47 N C -0.433 174.877 175.510 -0.333 0.000 1.166 47 N CA 0.153 52.877 53.050 -0.544 0.000 0.831 47 N CB 0.020 38.136 38.487 -0.620 0.000 1.008 47 N HN 0.407 nan 8.380 nan 0.000 0.472 48 H N -2.997 116.004 119.070 -0.115 0.000 3.211 48 H HA -0.128 4.451 4.556 0.038 0.000 0.240 48 H C -0.120 175.171 175.328 -0.062 0.000 1.148 48 H CA 0.138 56.169 56.048 -0.030 0.000 1.160 48 H CB -1.848 27.949 29.762 0.059 0.000 1.232 48 H HN -0.051 nan 8.280 nan 0.000 0.321 49 V N 2.039 121.754 119.914 -0.333 0.000 2.540 49 V HA 0.078 4.221 4.120 0.038 0.000 0.297 49 V C -1.489 174.457 176.094 -0.247 0.000 1.024 49 V CA -0.862 61.077 62.300 -0.602 0.000 1.105 49 V CB 0.511 31.846 31.823 -0.814 0.000 0.938 49 V HN 0.042 nan 8.190 nan 0.000 0.482 50 P HA 0.134 nan 4.420 nan 0.000 0.269 50 P C 0.746 177.993 177.300 -0.089 0.000 1.209 50 P CA -0.217 62.843 63.100 -0.067 0.000 0.776 50 P CB 0.591 32.275 31.700 -0.026 0.000 0.876 51 R N 3.208 123.670 120.500 -0.062 0.000 2.103 51 R HA -0.220 4.143 4.340 0.038 0.000 0.242 51 R C 1.868 178.138 176.300 -0.051 0.000 1.142 51 R CA 2.212 58.276 56.100 -0.060 0.000 0.960 51 R CB -0.885 29.390 30.300 -0.041 0.000 0.858 51 R HN 0.557 nan 8.270 nan 0.000 0.439 52 A N -0.370 122.426 122.820 -0.040 0.000 1.930 52 A HA -0.159 4.184 4.320 0.038 0.000 0.217 52 A C 2.251 179.815 177.584 -0.033 0.000 1.175 52 A CA 1.973 53.993 52.037 -0.029 0.000 0.627 52 A CB -0.977 18.006 19.000 -0.028 0.000 0.815 52 A HN 0.630 nan 8.150 nan 0.000 0.443 53 T N -2.132 112.386 114.554 -0.060 0.000 2.857 53 T HA -0.073 4.300 4.350 0.038 0.000 0.266 53 T C 1.721 176.381 174.700 -0.068 0.000 1.048 53 T CA 1.551 63.608 62.100 -0.072 0.000 1.139 53 T CB -0.583 68.230 68.868 -0.093 0.000 0.874 53 T HN 0.065 nan 8.240 nan 0.000 0.455 54 V N 2.417 122.273 119.914 -0.097 0.000 2.332 54 V HA -0.176 3.967 4.120 0.038 0.000 0.248 54 V C 2.679 178.742 176.094 -0.052 0.000 1.055 54 V CA 2.302 64.544 62.300 -0.097 0.000 1.038 54 V CB -0.743 31.008 31.823 -0.121 0.000 0.651 54 V HN 0.514 nan 8.190 nan 0.000 0.450 55 D N -1.305 119.077 120.400 -0.029 0.000 2.123 55 D HA -0.186 4.477 4.640 0.038 0.000 0.196 55 D C 2.109 178.419 176.300 0.017 0.000 0.992 55 D CA 1.493 55.488 54.000 -0.007 0.000 0.833 55 D CB -0.370 40.433 40.800 0.006 0.000 0.954 55 D HN 0.546 nan 8.370 nan 0.000 0.455 56 H N -0.026 118.999 119.070 -0.075 0.000 2.357 56 H HA -0.072 4.506 4.556 0.038 0.000 0.301 56 H C 2.245 177.525 175.328 -0.079 0.000 1.082 56 H CA 0.707 56.703 56.048 -0.086 0.000 1.342 56 H CB -0.047 29.625 29.762 -0.151 0.000 1.389 56 H HN 0.044 nan 8.280 nan 0.000 0.511 57 L N 0.938 122.157 121.223 -0.006 0.000 2.079 57 L HA -0.148 4.215 4.340 0.038 0.000 0.210 57 L C 1.880 178.721 176.870 -0.048 0.000 1.081 57 L CA 1.394 56.215 54.840 -0.032 0.000 0.752 57 L CB -0.225 41.821 42.059 -0.022 0.000 0.896 57 L HN 0.227 nan 8.230 nan 0.000 0.433 58 L N -0.841 120.350 121.223 -0.053 0.000 2.640 58 L HA 0.342 4.705 4.340 0.038 0.000 0.230 58 L C 1.057 177.894 176.870 -0.056 0.000 1.123 58 L CA -0.202 54.609 54.840 -0.049 0.000 0.900 58 L CB -0.561 41.470 42.059 -0.047 0.000 1.146 58 L HN 0.154 nan 8.230 nan 0.000 0.484 59 A N 0.397 123.167 122.820 -0.083 0.000 2.466 59 A HA 0.027 4.370 4.320 0.038 0.000 0.238 59 A C 0.760 178.305 177.584 -0.066 0.000 1.074 59 A CA -0.176 51.812 52.037 -0.081 0.000 0.774 59 A CB 0.278 19.198 19.000 -0.133 0.000 1.015 59 A HN 0.200 nan 8.150 nan 0.000 0.498 60 D N 0.479 120.854 120.400 -0.042 0.000 2.087 60 D HA -0.058 4.605 4.640 0.038 0.000 0.192 60 D C 0.393 176.676 176.300 -0.029 0.000 0.993 60 D CA 1.476 55.460 54.000 -0.028 0.000 0.828 60 D CB -0.198 40.594 40.800 -0.013 0.000 0.968 60 D HN 0.652 nan 8.370 nan 0.000 0.448 61 E N -0.268 119.917 120.200 -0.025 0.000 2.301 61 E HA 0.472 4.845 4.350 0.038 0.000 0.275 61 E C -0.409 176.167 176.600 -0.040 0.000 1.030 61 E CA -0.377 56.019 56.400 -0.006 0.000 0.852 61 E CB 1.130 30.843 29.700 0.021 0.000 1.060 61 E HN 0.135 nan 8.360 nan 0.000 0.401 62 S N 2.324 118.021 115.700 -0.005 0.000 2.588 62 S HA 0.760 5.253 4.470 0.038 0.000 0.269 62 S C -1.143 173.510 174.600 0.088 0.000 1.157 62 S CA -1.290 56.903 58.200 -0.011 0.000 0.824 62 S CB 1.547 64.708 63.200 -0.064 0.000 1.126 62 S HN 0.543 nan 8.310 nan 0.000 0.464 63 R N -0.764 119.818 120.500 0.138 0.000 2.725 63 R HA 0.731 5.094 4.340 0.038 0.000 0.277 63 R C -3.483 172.935 176.300 0.196 0.000 0.987 63 R CA -2.162 54.071 56.100 0.223 0.000 0.901 63 R CB 0.884 31.340 30.300 0.260 0.000 1.207 63 R HN 0.342 nan 8.270 nan 0.000 0.463 64 P HA 0.015 nan 4.420 nan 0.000 0.262 64 P C -1.099 176.324 177.300 0.204 0.000 1.182 64 P CA 0.482 63.691 63.100 0.181 0.000 0.761 64 P CB 0.797 32.596 31.700 0.165 0.000 0.795 65 S N 2.002 117.835 115.700 0.221 0.000 2.597 65 S HA 0.607 5.100 4.470 0.038 0.000 0.274 65 S C -1.662 173.057 174.600 0.198 0.000 1.132 65 S CA -0.924 57.377 58.200 0.168 0.000 0.835 65 S CB 0.700 63.978 63.200 0.130 0.000 1.092 65 S HN 0.260 nan 8.310 nan 0.000 0.457 66 F N 2.154 122.048 119.950 -0.094 0.000 2.495 66 F HA 0.654 5.204 4.527 0.037 0.000 0.327 66 F C -0.592 175.083 175.800 -0.209 0.000 1.103 66 F CA -0.317 57.656 58.000 -0.045 0.000 0.949 66 F CB 1.400 40.349 39.000 -0.086 0.000 1.142 66 F HN 0.772 nan 8.300 nan 0.000 0.457 67 H N 6.184 124.843 119.070 -0.686 0.000 2.970 67 H HA 0.273 4.851 4.556 0.038 0.000 0.315 67 H C -2.631 172.313 175.328 -0.640 0.000 0.992 67 H CA -1.749 54.025 56.048 -0.456 0.000 1.363 67 H CB 1.405 31.054 29.762 -0.188 0.000 1.532 67 H HN 0.381 nan 8.280 nan 0.000 0.514 68 P HA 0.126 nan 4.420 nan 0.000 0.271 68 P C 0.018 177.327 177.300 0.015 0.000 1.220 68 P CA -0.001 63.029 63.100 -0.117 0.000 0.768 68 P CB 1.508 33.262 31.700 0.091 0.000 0.848 69 L N 1.462 122.735 121.223 0.083 0.000 2.535 69 L HA 0.469 4.831 4.340 0.038 0.000 0.259 69 L C 0.498 177.415 176.870 0.078 0.000 1.263 69 L CA -1.037 53.848 54.840 0.075 0.000 1.282 69 L CB 0.109 42.221 42.059 0.088 0.000 1.901 69 L HN 0.155 nan 8.230 nan 0.000 0.572 70 D N 0.350 120.789 120.400 0.066 0.000 2.399 70 D HA 0.029 4.692 4.640 0.038 0.000 0.241 70 D C -0.811 175.505 176.300 0.028 0.000 1.133 70 D CA 0.360 54.383 54.000 0.039 0.000 0.890 70 D CB 0.179 40.993 40.800 0.024 0.000 1.201 70 D HN 0.330 nan 8.370 nan 0.000 0.432 71 D N 3.938 124.350 120.400 0.020 0.000 3.651 71 D HA -0.235 4.428 4.640 0.038 0.000 0.191 71 D C -0.145 176.165 176.300 0.017 0.000 1.196 71 D CA 0.610 54.616 54.000 0.010 0.000 0.897 71 D CB -0.090 40.691 40.800 -0.030 0.000 0.872 71 D HN 0.600 nan 8.370 nan 0.000 0.441 72 D N -1.276 119.179 120.400 0.092 0.000 2.705 72 D HA -0.175 4.487 4.640 0.038 0.000 0.187 72 D C 0.277 176.721 176.300 0.240 0.000 1.015 72 D CA 1.176 55.280 54.000 0.174 0.000 1.030 72 D CB -0.766 40.110 40.800 0.126 0.000 1.100 72 D HN 0.458 nan 8.370 nan 0.000 0.439 73 N N 0.597 119.363 118.700 0.109 0.000 2.503 73 N HA 0.528 5.291 4.740 0.038 0.000 0.267 73 N C 0.276 175.939 175.510 0.256 0.000 1.214 73 N CA 0.295 53.392 53.050 0.079 0.000 0.959 73 N CB 0.549 39.063 38.487 0.045 0.000 1.142 73 N HN 0.311 nan 8.380 nan 0.000 0.455 77 I N 5.609 126.363 120.570 0.307 0.000 2.433 77 I HA 0.631 4.823 4.170 0.038 0.000 0.292 77 I C -0.820 175.403 176.117 0.178 0.000 1.001 77 I CA -0.624 60.808 61.300 0.220 0.000 1.119 77 I CB 1.737 39.864 38.000 0.211 0.000 1.289 77 I HN 0.484 nan 8.210 nan 0.000 0.438 78 L N 5.695 126.995 121.223 0.128 0.000 2.376 78 L HA 0.626 4.989 4.340 0.038 0.000 0.258 78 L C -0.521 176.368 176.870 0.032 0.000 1.013 78 L CA -0.930 53.966 54.840 0.095 0.000 0.822 78 L CB 2.274 44.398 42.059 0.108 0.000 1.388 78 L HN 0.471 nan 8.230 nan 0.000 0.413 79 R N 0.223 120.729 120.500 0.009 0.000 2.787 79 R HA 0.821 5.184 4.340 0.038 0.000 0.271 79 R C -0.457 175.842 176.300 -0.001 0.000 0.993 79 R CA -0.753 55.317 56.100 -0.051 0.000 0.993 79 R CB 2.207 32.420 30.300 -0.145 0.000 1.155 79 R HN 0.847 nan 8.270 nan 0.000 0.486 80 G N 0.958 109.749 108.800 -0.017 0.000 2.694 80 G HA2 0.427 4.410 3.960 0.038 0.000 0.290 80 G HA3 0.427 4.410 3.960 0.038 0.000 0.290 80 G C -0.667 174.219 174.900 -0.022 0.000 1.386 80 G CA -0.672 44.429 45.100 0.002 0.000 0.872 80 G HN 0.262 nan 8.290 nan 0.000 0.475 81 I N 1.664 122.217 120.570 -0.028 0.000 2.634 81 I HA 0.112 4.305 4.170 0.038 0.000 0.284 81 I C 0.657 176.726 176.117 -0.079 0.000 1.124 81 I CA -0.575 60.667 61.300 -0.097 0.000 1.417 81 I CB 0.973 38.901 38.000 -0.121 0.000 1.396 81 I HN 0.448 nan 8.210 nan 0.000 0.571 85 E N 0.660 120.869 120.200 0.014 0.000 2.392 85 E HA 0.067 4.440 4.350 0.038 0.000 0.264 85 E C -0.200 176.407 176.600 0.013 0.000 1.024 85 E CA 0.287 56.695 56.400 0.014 0.000 0.903 85 E CB 0.155 29.864 29.700 0.015 0.000 0.963 85 E HN 0.554 nan 8.360 nan 0.000 0.432 86 N N -0.283 118.425 118.700 0.014 0.000 2.725 86 N HA -0.244 4.519 4.740 0.038 0.000 0.249 86 N C -1.027 174.490 175.510 0.012 0.000 1.103 86 N CA 0.507 53.565 53.050 0.014 0.000 0.707 86 N CB -0.806 37.688 38.487 0.012 0.000 1.043 86 N HN 0.454 nan 8.380 nan 0.000 0.553 87 A N -0.464 122.362 122.820 0.009 0.000 2.330 87 A HA 0.766 5.109 4.320 0.038 0.000 0.329 87 A C 0.136 177.722 177.584 0.002 0.000 1.135 87 A CA -0.488 51.552 52.037 0.004 0.000 0.817 87 A CB 1.267 20.266 19.000 -0.003 0.000 1.269 87 A HN 0.114 nan 8.150 nan 0.000 0.469 88 S N 2.543 118.243 115.700 0.000 0.000 2.474 88 S HA 0.323 4.816 4.470 0.038 0.000 0.276 88 S C -1.826 172.745 174.600 -0.048 0.000 1.227 88 S CA -0.810 57.389 58.200 -0.003 0.000 1.050 88 S CB 0.885 64.093 63.200 0.014 0.000 0.939 88 S HN 0.544 nan 8.310 nan 0.000 0.490 89 P HA -0.157 nan 4.420 nan 0.000 0.218 89 P C 1.438 178.535 177.300 -0.338 0.000 1.149 89 P CA 0.838 63.777 63.100 -0.268 0.000 0.817 89 P CB 0.104 31.534 31.700 -0.449 0.000 0.785 90 E N 0.053 120.116 120.200 -0.229 0.000 2.482 90 E HA -0.081 4.292 4.350 0.038 0.000 0.196 90 E C 0.415 177.025 176.600 0.016 0.000 1.047 90 E CA 0.339 56.682 56.400 -0.094 0.000 0.869 90 E CB -0.629 29.097 29.700 0.044 0.000 0.836 90 E HN 0.226 nan 8.360 nan 0.000 0.520 94 S N 1.929 117.577 115.700 -0.087 0.000 2.478 94 S HA 0.873 5.366 4.470 0.038 0.000 0.312 94 S C -0.751 173.856 174.600 0.012 0.000 1.094 94 S CA -0.576 57.580 58.200 -0.074 0.000 1.081 94 S CB 0.719 63.854 63.200 -0.109 0.000 1.007 94 S HN 0.569 nan 8.310 nan 0.000 0.475 95 I N 5.655 126.257 120.570 0.054 0.000 2.362 95 I HA 0.460 4.653 4.170 0.038 0.000 0.289 95 I C 0.083 176.281 176.117 0.135 0.000 0.994 95 I CA -0.507 60.867 61.300 0.122 0.000 1.158 95 I CB 1.454 39.548 38.000 0.158 0.000 1.315 95 I HN 0.618 nan 8.210 nan 0.000 0.451 96 R N 7.331 127.917 120.500 0.144 0.000 2.393 96 R HA 0.702 5.064 4.340 0.038 0.000 0.315 96 R C -0.854 175.562 176.300 0.193 0.000 0.952 96 R CA -0.696 55.491 56.100 0.145 0.000 0.842 96 R CB 2.152 32.502 30.300 0.084 0.000 1.163 96 R HN 0.489 nan 8.270 nan 0.000 0.450 97 I N 3.570 124.278 120.570 0.229 0.000 2.474 97 I HA 0.353 4.546 4.170 0.038 0.000 0.294 97 I C -0.795 175.460 176.117 0.231 0.000 1.005 97 I CA -1.218 60.243 61.300 0.269 0.000 1.113 97 I CB 2.083 40.269 38.000 0.310 0.000 1.289 97 I HN 0.298 nan 8.210 nan 0.000 0.436 98 L N 6.834 128.175 121.223 0.197 0.000 2.362 98 L HA 0.461 4.824 4.340 0.038 0.000 0.275 98 L C -1.473 175.463 176.870 0.110 0.000 0.998 98 L CA -0.455 54.453 54.840 0.113 0.000 0.820 98 L CB 1.420 43.517 42.059 0.064 0.000 1.270 98 L HN 0.423 nan 8.230 nan 0.000 0.415 99 Y N 6.006 126.113 120.300 -0.322 0.000 2.369 99 Y HA 0.575 5.147 4.550 0.037 0.000 0.337 99 Y C -1.736 174.103 175.900 -0.101 0.000 0.961 99 Y CA -1.074 56.807 58.100 -0.365 0.000 1.186 99 Y CB 0.889 38.717 38.460 -1.054 0.000 1.139 99 Y HN 0.551 nan 8.280 nan 0.000 0.494 100 F N 6.132 125.847 119.950 -0.392 0.000 2.585 100 F HA 0.295 4.844 4.527 0.037 0.000 0.319 100 F C -0.547 175.071 175.800 -0.305 0.000 1.165 100 F CA -0.970 56.852 58.000 -0.298 0.000 0.949 100 F CB 1.269 40.172 39.000 -0.161 0.000 1.218 100 F HN 0.554 nan 8.300 nan 0.000 0.453 101 Q N 4.092 123.381 119.800 -0.852 0.000 2.434 101 Q HA -0.222 4.141 4.340 0.038 0.000 0.299 101 Q C 1.105 176.887 176.000 -0.362 0.000 1.286 101 Q CA 1.382 56.821 55.803 -0.608 0.000 0.872 101 Q CB -2.166 26.211 28.738 -0.602 0.000 1.193 101 Q HN 1.669 nan 8.270 nan 0.000 0.466 102 G N -2.188 106.302 108.800 -0.516 0.000 2.179 102 G HA2 -0.205 3.778 3.960 0.038 0.000 0.260 102 G HA3 -0.205 3.778 3.960 0.038 0.000 0.260 102 G C 0.258 175.149 174.900 -0.014 0.000 0.977 102 G CA 0.424 45.350 45.100 -0.290 0.000 0.641 102 G HN 1.290 nan 8.290 nan 0.000 0.533 103 A N -0.126 122.691 122.820 -0.005 0.000 2.320 103 A HA 0.839 5.181 4.320 0.038 0.000 0.334 103 A C -0.081 177.747 177.584 0.407 0.000 1.147 103 A CA -0.585 51.648 52.037 0.327 0.000 0.820 103 A CB 1.242 20.532 19.000 0.483 0.000 1.218 103 A HN 0.704 nan 8.150 nan 0.000 0.482 104 L N 2.301 123.851 121.223 0.546 0.000 2.287 104 L HA 0.479 4.842 4.340 0.038 0.000 0.287 104 L C -1.291 176.001 176.870 0.703 0.000 1.022 104 L CA -0.420 54.752 54.840 0.553 0.000 0.814 104 L CB 1.143 43.454 42.059 0.419 0.000 1.217 104 L HN 0.626 nan 8.230 nan 0.000 0.420 105 I N 3.251 124.159 120.570 0.563 0.000 2.382 105 I HA 0.242 4.435 4.170 0.038 0.000 0.286 105 I C 0.043 176.446 176.117 0.476 0.000 1.002 105 I CA -0.046 61.587 61.300 0.554 0.000 1.135 105 I CB 1.940 40.188 38.000 0.412 0.000 1.288 105 I HN 0.497 nan 8.210 nan 0.000 0.448 106 S N 3.109 119.144 115.700 0.559 0.000 2.537 106 S HA 0.883 5.376 4.470 0.038 0.000 0.301 106 S C -0.226 174.583 174.600 0.348 0.000 1.092 106 S CA -0.617 57.898 58.200 0.525 0.000 1.048 106 S CB 1.822 65.492 63.200 0.784 0.000 1.053 106 S HN 0.643 nan 8.310 nan 0.000 0.501 107 T N -0.500 114.196 114.554 0.237 0.000 2.876 107 T HA 0.854 5.227 4.350 0.038 0.000 0.289 107 T C -0.719 174.029 174.700 0.079 0.000 1.014 107 T CA -0.976 61.175 62.100 0.086 0.000 0.986 107 T CB 1.502 70.410 68.868 0.067 0.000 1.021 107 T HN 1.076 nan 8.240 nan 0.000 0.458 108 R N 0.964 121.457 120.500 -0.012 0.000 2.774 108 R HA 0.724 5.087 4.340 0.038 0.000 0.272 108 R C -0.073 176.229 176.300 0.004 0.000 1.000 108 R CA -0.990 55.128 56.100 0.031 0.000 0.906 108 R CB 1.637 31.984 30.300 0.078 0.000 1.227 108 R HN 0.690 nan 8.270 nan 0.000 0.468 109 K N 1.332 121.744 120.400 0.020 0.000 2.524 109 K HA 0.401 4.744 4.320 0.038 0.000 0.210 109 K C -0.190 176.421 176.600 0.019 0.000 1.340 109 K CA -0.263 56.031 56.287 0.011 0.000 0.880 109 K CB 0.582 33.083 32.500 0.002 0.000 1.616 109 K HN 0.564 nan 8.250 nan 0.000 0.457 110 I N 4.953 125.534 120.570 0.018 0.000 2.452 110 I HA 0.156 4.349 4.170 0.038 0.000 0.287 110 I C -2.258 173.885 176.117 0.043 0.000 1.079 110 I CA -2.194 59.118 61.300 0.020 0.000 1.387 110 I CB 1.068 39.070 38.000 0.004 0.000 1.404 110 I HN 0.163 nan 8.210 nan 0.000 0.522 111 P HA 0.003 nan 4.420 nan 0.000 0.268 111 P C -0.545 176.800 177.300 0.076 0.000 1.205 111 P CA -0.177 62.973 63.100 0.083 0.000 0.771 111 P CB 0.714 32.458 31.700 0.073 0.000 0.858 112 S N 2.088 117.850 115.700 0.103 0.000 2.429 112 S HA 0.268 4.761 4.470 0.038 0.000 0.302 112 S C 1.217 175.858 174.600 0.067 0.000 1.115 112 S CA -0.592 57.656 58.200 0.079 0.000 1.095 112 S CB 0.454 63.712 63.200 0.097 0.000 0.987 112 S HN 0.261 nan 8.310 nan 0.000 0.474 113 R N 4.623 125.151 120.500 0.046 0.000 2.081 113 R HA 0.029 4.392 4.340 0.038 0.000 0.235 113 R C 2.223 178.542 176.300 0.031 0.000 1.131 113 R CA 2.220 58.343 56.100 0.038 0.000 0.960 113 R CB -0.994 29.323 30.300 0.030 0.000 0.856 113 R HN 0.779 nan 8.270 nan 0.000 0.436 114 A N 0.642 123.478 122.820 0.026 0.000 1.908 114 A HA -0.037 4.306 4.320 0.038 0.000 0.218 114 A C 1.277 178.863 177.584 0.004 0.000 1.181 114 A CA 1.201 53.244 52.037 0.010 0.000 0.627 114 A CB -0.576 18.428 19.000 0.007 0.000 0.818 114 A HN 0.316 nan 8.150 nan 0.000 0.445 118 I N 1.745 122.294 120.570 -0.034 0.000 2.179 118 I HA -0.228 3.965 4.170 0.038 0.000 0.242 118 I C 2.422 178.503 176.117 -0.059 0.000 1.088 118 I CA 1.412 62.666 61.300 -0.078 0.000 1.357 118 I CB -0.266 37.654 38.000 -0.132 0.000 1.051 118 I HN 0.056 nan 8.210 nan 0.000 0.409 119 R N 0.412 120.936 120.500 0.040 0.000 2.081 119 R HA -0.191 4.171 4.340 0.038 0.000 0.235 119 R C 2.344 178.662 176.300 0.030 0.000 1.131 119 R CA 1.394 57.552 56.100 0.096 0.000 0.960 119 R CB -0.302 30.109 30.300 0.184 0.000 0.856 119 R HN 0.464 nan 8.270 nan 0.000 0.436 120 Q N -0.102 119.707 119.800 0.015 0.000 2.084 120 Q HA -0.109 4.254 4.340 0.038 0.000 0.202 120 Q C 2.256 178.224 176.000 -0.054 0.000 0.978 120 Q CA 1.533 57.334 55.803 -0.002 0.000 0.844 120 Q CB -0.145 28.594 28.738 0.002 0.000 0.898 120 Q HN 0.382 nan 8.270 nan 0.000 0.426 121 A N 0.856 123.629 122.820 -0.078 0.000 1.908 121 A HA -0.191 4.152 4.320 0.038 0.000 0.218 121 A C 2.068 179.543 177.584 -0.182 0.000 1.181 121 A CA 1.230 53.203 52.037 -0.108 0.000 0.627 121 A CB -0.753 18.188 19.000 -0.098 0.000 0.818 121 A HN 0.302 nan 8.150 nan 0.000 0.445 122 L N -0.831 120.212 121.223 -0.300 0.000 2.046 122 L HA -0.207 4.156 4.340 0.038 0.000 0.208 122 L C 3.068 179.689 176.870 -0.415 0.000 1.077 122 L CA 1.105 55.582 54.840 -0.605 0.000 0.747 122 L CB -0.472 40.801 42.059 -1.309 0.000 0.896 122 L HN 0.439 nan 8.230 nan 0.000 0.432 123 A N -0.459 122.272 122.820 -0.149 0.000 2.019 123 A HA -0.187 4.155 4.320 0.038 0.000 0.219 123 A C 1.949 179.344 177.584 -0.316 0.000 1.164 123 A CA 1.490 53.522 52.037 -0.008 0.000 0.644 123 A CB -0.321 18.723 19.000 0.073 0.000 0.805 123 A HN 0.492 nan 8.150 nan 0.000 0.449 124 E N -1.610 118.426 120.200 -0.273 0.000 2.463 124 E HA 0.164 4.537 4.350 0.038 0.000 0.193 124 E C -0.646 175.838 176.600 -0.193 0.000 1.041 124 E CA -0.074 56.182 56.400 -0.241 0.000 0.879 124 E CB -0.090 29.552 29.700 -0.097 0.000 0.997 124 E HN 0.807 nan 8.360 nan 0.000 0.478 125 H N -0.025 119.041 119.070 -0.007 0.000 2.862 125 H HA -0.170 4.386 4.556 -0.001 0.000 0.290 125 H C 0.153 175.462 175.328 -0.033 0.000 1.211 125 H CA 1.184 57.222 56.048 -0.017 0.000 1.140 125 H CB -1.387 28.381 29.762 0.011 0.000 1.341 125 H HN 0.211 nan 8.280 nan 0.000 0.392 126 K N -0.292 120.111 120.400 0.005 0.000 2.826 126 K HA 0.408 4.751 4.320 0.038 0.000 0.206 126 K C 0.715 177.288 176.600 -0.044 0.000 1.116 126 K CA 0.092 56.374 56.287 -0.007 0.000 1.045 126 K CB 1.163 33.660 32.500 -0.006 0.000 0.758 126 K HN 0.195 nan 8.250 nan 0.000 0.465 127 G N 2.111 110.865 108.800 -0.076 0.000 2.525 127 G HA2 0.377 4.360 3.960 0.038 0.000 0.287 127 G HA3 0.377 4.360 3.960 0.038 0.000 0.287 127 G C -2.404 172.478 174.900 -0.029 0.000 1.350 127 G CA -1.334 43.707 45.100 -0.098 0.000 1.039 127 G HN 0.051 nan 8.290 nan 0.000 0.513 128 P HA 0.113 nan 4.420 nan 0.000 0.267 128 P C -0.011 177.395 177.300 0.177 0.000 1.200 128 P CA -0.016 63.097 63.100 0.022 0.000 0.772 128 P CB 0.857 32.503 31.700 -0.090 0.000 0.855 129 K N -0.015 120.455 120.400 0.116 0.000 2.374 129 K HA 0.144 4.486 4.320 0.038 0.000 0.196 129 K C 0.749 177.492 176.600 0.238 0.000 1.023 129 K CA 0.360 56.746 56.287 0.165 0.000 1.103 129 K CB 0.157 32.706 32.500 0.081 0.000 0.848 129 K HN 0.665 nan 8.250 nan 0.000 0.528 130 S N -1.398 114.385 115.700 0.138 0.000 2.611 130 S HA 0.317 4.810 4.470 0.038 0.000 0.268 130 S C 0.682 175.033 174.600 -0.415 0.000 1.156 130 S CA -0.904 57.300 58.200 0.008 0.000 0.817 130 S CB 0.638 63.852 63.200 0.024 0.000 1.122 130 S HN -0.055 nan 8.310 nan 0.000 0.466 131 L N 0.817 121.809 121.223 -0.386 0.000 2.083 131 L HA -0.022 4.341 4.340 0.038 0.000 0.209 131 L C 3.036 179.753 176.870 -0.255 0.000 1.083 131 L CA 1.774 56.359 54.840 -0.425 0.000 0.752 131 L CB -1.065 40.914 42.059 -0.133 0.000 0.899 131 L HN 0.957 nan 8.230 nan 0.000 0.433 132 A N -0.595 122.149 122.820 -0.127 0.000 1.883 132 A HA -0.266 4.076 4.320 0.038 0.000 0.217 132 A C 2.565 180.139 177.584 -0.018 0.000 1.186 132 A CA 2.280 54.303 52.037 -0.024 0.000 0.624 132 A CB -0.719 18.292 19.000 0.018 0.000 0.822 132 A HN 0.392 nan 8.150 nan 0.000 0.444 133 S N -0.950 114.690 115.700 -0.099 0.000 2.387 133 S HA -0.106 4.387 4.470 0.038 0.000 0.226 133 S C 1.942 176.414 174.600 -0.212 0.000 1.026 133 S CA 1.304 59.426 58.200 -0.131 0.000 0.972 133 S CB -0.476 62.668 63.200 -0.093 0.000 0.814 133 S HN 0.514 nan 8.310 nan 0.000 0.477 134 L N 1.481 122.507 121.223 -0.328 0.000 2.012 134 L HA 0.026 4.389 4.340 0.038 0.000 0.210 134 L C 2.162 178.824 176.870 -0.347 0.000 1.073 134 L CA 1.840 56.412 54.840 -0.445 0.000 0.748 134 L CB -0.938 40.655 42.059 -0.777 0.000 0.891 134 L HN 0.440 nan 8.230 nan 0.000 0.431 135 L N 0.019 121.099 121.223 -0.237 0.000 2.046 135 L HA -0.246 4.117 4.340 0.038 0.000 0.208 135 L C 2.262 179.082 176.870 -0.083 0.000 1.077 135 L CA 2.208 56.998 54.840 -0.083 0.000 0.747 135 L CB -1.127 40.978 42.059 0.078 0.000 0.896 135 L HN 0.566 nan 8.230 nan 0.000 0.432 136 N N -1.415 117.170 118.700 -0.191 0.000 2.094 136 N HA -0.267 4.496 4.740 0.038 0.000 0.191 136 N C 1.829 177.184 175.510 -0.258 0.000 1.023 136 N CA 1.528 54.318 53.050 -0.433 0.000 0.857 136 N CB -0.032 38.114 38.487 -0.568 0.000 1.013 136 N HN 0.560 nan 8.380 nan 0.000 0.426 137 Q N 0.015 119.689 119.800 -0.210 0.000 2.172 137 Q HA -0.075 4.288 4.340 0.038 0.000 0.200 137 Q C 2.109 178.028 176.000 -0.136 0.000 0.964 137 Q CA 0.845 56.549 55.803 -0.165 0.000 0.855 137 Q CB 0.089 28.724 28.738 -0.172 0.000 0.918 137 Q HN 0.522 nan 8.270 nan 0.000 0.444 138 I N 0.608 121.090 120.570 -0.147 0.000 2.179 138 I HA -0.309 3.884 4.170 0.038 0.000 0.242 138 I C 2.182 178.276 176.117 -0.038 0.000 1.088 138 I CA 1.236 62.482 61.300 -0.089 0.000 1.357 138 I CB -0.265 37.688 38.000 -0.078 0.000 1.051 138 I HN 0.178 nan 8.210 nan 0.000 0.409 139 I N 0.330 120.880 120.570 -0.034 0.000 2.127 139 I HA -0.279 3.913 4.170 0.038 0.000 0.241 139 I C 2.541 178.646 176.117 -0.021 0.000 1.075 139 I CA 1.422 62.718 61.300 -0.006 0.000 1.334 139 I CB -0.483 37.519 38.000 0.003 0.000 1.040 139 I HN 0.249 nan 8.210 nan 0.000 0.405 140 E N 0.818 120.983 120.200 -0.057 0.000 2.150 140 E HA -0.119 4.253 4.350 0.038 0.000 0.193 140 E C 2.257 178.839 176.600 -0.030 0.000 0.985 140 E CA 1.249 57.622 56.400 -0.045 0.000 0.814 140 E CB -0.320 29.340 29.700 -0.066 0.000 0.752 140 E HN 0.596 nan 8.360 nan 0.000 0.466 141 G N 1.496 110.275 108.800 -0.036 0.000 2.404 141 G HA2 -0.203 3.780 3.960 0.038 0.000 0.215 141 G HA3 -0.203 3.780 3.960 0.038 0.000 0.215 141 G C 1.756 176.655 174.900 -0.001 0.000 1.174 141 G CA 0.366 45.452 45.100 -0.023 0.000 0.780 141 G HN 0.130 nan 8.290 nan 0.000 0.537 142 L N 0.556 121.783 121.223 0.006 0.000 2.012 142 L HA -0.147 4.216 4.340 0.038 0.000 0.210 142 L C 2.792 179.679 176.870 0.028 0.000 1.073 142 L CA 1.130 55.983 54.840 0.022 0.000 0.748 142 L CB -0.536 41.542 42.059 0.031 0.000 0.891 142 L HN 0.124 nan 8.230 nan 0.000 0.431 143 N N 0.460 119.172 118.700 0.021 0.000 2.094 143 N HA -0.165 4.598 4.740 0.038 0.000 0.191 143 N C 1.825 177.350 175.510 0.025 0.000 1.023 143 N CA 1.672 54.735 53.050 0.022 0.000 0.857 143 N CB -0.744 37.749 38.487 0.010 0.000 1.013 143 N HN 0.395 nan 8.380 nan 0.000 0.426 144 G N 1.372 110.181 108.800 0.016 0.000 2.418 144 G HA2 -0.211 3.772 3.960 0.038 0.000 0.217 144 G HA3 -0.211 3.772 3.960 0.038 0.000 0.217 144 G C 1.610 176.531 174.900 0.035 0.000 1.158 144 G CA 0.660 45.770 45.100 0.017 0.000 0.771 144 G HN 0.218 nan 8.290 nan 0.000 0.545 145 K N 0.329 120.753 120.400 0.040 0.000 2.155 145 K HA 0.151 4.494 4.320 0.038 0.000 0.203 145 K C 2.395 179.053 176.600 0.096 0.000 1.052 145 K CA 0.299 56.621 56.287 0.058 0.000 0.948 145 K CB -0.394 32.132 32.500 0.042 0.000 0.728 145 K HN 0.400 nan 8.250 nan 0.000 0.448 146 I N 1.617 122.242 120.570 0.092 0.000 2.179 146 I HA -0.293 3.900 4.170 0.038 0.000 0.242 146 I C 1.826 178.032 176.117 0.149 0.000 1.088 146 I CA 1.307 62.689 61.300 0.137 0.000 1.357 146 I CB -0.297 37.765 38.000 0.103 0.000 1.051 146 I HN 0.091 nan 8.210 nan 0.000 0.409 147 D N 0.829 121.283 120.400 0.091 0.000 2.133 147 D HA -0.174 4.489 4.640 0.038 0.000 0.195 147 D C 2.334 178.685 176.300 0.084 0.000 0.997 147 D CA 1.354 55.398 54.000 0.073 0.000 0.840 147 D CB -0.227 40.596 40.800 0.039 0.000 0.947 147 D HN 0.299 nan 8.370 nan 0.000 0.452 148 L N -0.362 120.915 121.223 0.091 0.000 2.046 148 L HA -0.212 4.151 4.340 0.038 0.000 0.208 148 L C 2.481 179.422 176.870 0.118 0.000 1.077 148 L CA 0.945 55.837 54.840 0.086 0.000 0.747 148 L CB -0.434 41.673 42.059 0.080 0.000 0.896 148 L HN 0.071 nan 8.230 nan 0.000 0.432 149 Y N 0.592 120.915 120.300 0.038 0.000 2.181 149 Y HA -0.246 4.327 4.550 0.038 0.000 0.288 149 Y C 2.306 178.241 175.900 0.059 0.000 1.146 149 Y CA 1.417 59.543 58.100 0.043 0.000 1.164 149 Y CB -0.282 38.208 38.460 0.049 0.000 0.982 149 Y HN 0.013 nan 8.280 nan 0.000 0.515 150 L N -0.231 120.991 121.223 -0.001 0.000 2.131 150 L HA -0.234 4.129 4.340 0.038 0.000 0.210 150 L C 1.989 178.858 176.870 -0.001 0.000 1.092 150 L CA 1.456 56.302 54.840 0.010 0.000 0.759 150 L CB -0.604 41.558 42.059 0.171 0.000 0.903 150 L HN 0.174 nan 8.230 nan 0.000 0.435 151 D N -0.497 119.900 120.400 -0.004 0.000 2.149 151 D HA -0.179 4.484 4.640 0.038 0.000 0.198 151 D C 2.265 178.491 176.300 -0.123 0.000 0.990 151 D CA 1.954 55.935 54.000 -0.032 0.000 0.839 151 D CB -0.206 40.590 40.800 -0.007 0.000 0.948 151 D HN 0.404 nan 8.370 nan 0.000 0.460 152 T N -1.196 113.258 114.554 -0.168 0.000 2.821 152 T HA -0.068 4.305 4.350 0.038 0.000 0.267 152 T C 2.265 176.793 174.700 -0.286 0.000 1.046 152 T CA 0.602 62.584 62.100 -0.197 0.000 1.139 152 T CB -0.481 68.295 68.868 -0.153 0.000 0.871 152 T HN 0.147 nan 8.240 nan 0.000 0.454 153 I N 1.412 121.747 120.570 -0.393 0.000 2.202 153 I HA -0.096 4.096 4.170 0.038 0.000 0.242 153 I C 2.933 178.724 176.117 -0.542 0.000 1.091 153 I CA 1.790 62.836 61.300 -0.423 0.000 1.368 153 I CB -0.503 37.264 38.000 -0.387 0.000 1.058 153 I HN 0.393 nan 8.210 nan 0.000 0.410 154 E N 1.282 121.131 120.200 -0.586 0.000 2.118 154 E HA -0.321 4.051 4.350 0.038 0.000 0.195 154 E C 2.063 178.410 176.600 -0.422 0.000 0.992 154 E CA 1.707 57.730 56.400 -0.628 0.000 0.804 154 E CB 0.001 29.511 29.700 -0.317 0.000 0.741 154 E HN 0.472 nan 8.360 nan 0.000 0.458 155 E N -0.603 119.414 120.200 -0.306 0.000 2.077 155 E HA -0.162 4.211 4.350 0.038 0.000 0.193 155 E C 1.901 178.316 176.600 -0.308 0.000 0.989 155 E CA 1.921 58.174 56.400 -0.244 0.000 0.800 155 E CB 0.023 29.622 29.700 -0.168 0.000 0.746 155 E HN 0.219 nan 8.360 nan 0.000 0.452 156 T N 0.857 115.198 114.554 -0.354 0.000 2.746 156 T HA -0.145 4.228 4.350 0.038 0.000 0.267 156 T C 1.658 175.870 174.700 -0.813 0.000 1.039 156 T CA 0.924 62.781 62.100 -0.405 0.000 1.142 156 T CB -0.154 68.536 68.868 -0.296 0.000 0.866 156 T HN 0.051 nan 8.240 nan 0.000 0.444 157 L N 1.793 122.439 121.223 -0.962 0.000 2.056 157 L HA 0.014 4.377 4.340 0.038 0.000 0.207 157 L C 2.119 178.404 176.870 -0.975 0.000 1.078 157 L CA 1.451 55.445 54.840 -1.409 0.000 0.749 157 L CB -0.855 40.675 42.059 -0.883 0.000 0.901 157 L HN 0.174 nan 8.230 nan 0.000 0.433 158 N N -0.462 117.906 118.700 -0.553 0.000 2.520 158 N HA -0.144 4.619 4.740 0.038 0.000 0.185 158 N C 1.576 176.927 175.510 -0.263 0.000 1.068 158 N CA 0.621 53.479 53.050 -0.320 0.000 0.911 158 N CB -0.031 38.332 38.487 -0.207 0.000 0.961 158 N HN 0.492 nan 8.380 nan 0.000 0.446 159 E N -0.604 119.397 120.200 -0.330 0.000 2.318 159 E HA 0.039 4.412 4.350 0.038 0.000 0.193 159 E C -0.371 176.181 176.600 -0.080 0.000 0.998 159 E CA -0.219 56.078 56.400 -0.172 0.000 0.859 159 E CB 0.098 29.719 29.700 -0.132 0.000 0.812 159 E HN 0.100 nan 8.360 nan 0.000 0.492 160 F N 2.137 121.887 119.950 -0.333 0.000 2.514 160 F HA -0.054 4.496 4.527 0.038 0.000 0.399 160 F C 0.530 176.107 175.800 -0.371 0.000 1.011 160 F CA 0.002 57.602 58.000 -0.667 0.000 1.109 160 F CB -0.286 37.832 39.000 -1.470 0.000 0.980 160 F HN -0.139 nan 8.300 nan 0.000 0.538 161 D N 3.422 123.918 120.400 0.160 0.000 2.542 161 D HA 0.168 4.831 4.640 0.038 0.000 0.252 161 D C 0.554 177.150 176.300 0.494 0.000 1.222 161 D CA -0.431 53.719 54.000 0.249 0.000 0.895 161 D CB 1.715 42.616 40.800 0.169 0.000 1.207 161 D HN 0.272 nan 8.370 nan 0.000 0.558 162 V N 4.406 124.621 119.914 0.501 0.000 2.469 162 V HA -0.172 3.971 4.120 0.038 0.000 0.251 162 V C 1.166 177.483 176.094 0.372 0.000 1.064 162 V CA 1.683 64.265 62.300 0.470 0.000 1.066 162 V CB -0.322 31.651 31.823 0.251 0.000 0.667 162 V HN 0.510 nan 8.190 nan 0.000 0.461 163 N N 0.351 119.195 118.700 0.240 0.000 2.461 163 N HA 0.034 4.796 4.740 0.038 0.000 0.188 163 N C 0.016 175.586 175.510 0.100 0.000 1.134 163 N CA 0.499 53.634 53.050 0.141 0.000 0.878 163 N CB -0.053 38.492 38.487 0.096 0.000 0.972 163 N HN 0.531 nan 8.380 nan 0.000 0.456 164 D N -0.179 120.309 120.400 0.147 0.000 2.440 164 D HA 0.175 4.838 4.640 0.038 0.000 0.252 164 D C 0.193 176.455 176.300 -0.064 0.000 1.180 164 D CA -0.302 53.731 54.000 0.056 0.000 0.894 164 D CB 0.877 41.733 40.800 0.094 0.000 1.111 164 D HN -0.168 nan 8.370 nan 0.000 0.544 165 E N 0.651 120.634 120.200 -0.361 0.000 2.338 165 E HA -0.094 4.278 4.350 0.038 0.000 0.197 165 E C 1.558 177.920 176.600 -0.397 0.000 1.007 165 E CA 0.446 56.323 56.400 -0.872 0.000 0.849 165 E CB 0.217 29.541 29.700 -0.627 0.000 0.774 165 E HN 0.281 nan 8.360 nan 0.000 0.506 166 S N -0.335 115.290 115.700 -0.126 0.000 2.515 166 S HA -0.086 4.407 4.470 0.038 0.000 0.231 166 S C 1.730 176.393 174.600 0.105 0.000 0.987 166 S CA 1.341 59.537 58.200 -0.006 0.000 0.936 166 S CB -0.169 63.032 63.200 0.002 0.000 0.766 166 S HN 0.456 nan 8.310 nan 0.000 0.528 167 T N -1.587 113.095 114.554 0.214 0.000 3.145 167 T HA 0.242 4.615 4.350 0.038 0.000 0.255 167 T C 0.029 175.097 174.700 0.613 0.000 1.039 167 T CA -0.345 61.964 62.100 0.348 0.000 0.928 167 T CB -0.493 68.563 68.868 0.314 0.000 1.029 167 T HN 0.244 nan 8.240 nan 0.000 0.554 168 Y N 2.733 123.203 120.300 0.282 0.000 2.851 168 Y HA 0.386 4.959 4.550 0.038 0.000 0.369 168 Y C 0.940 176.915 175.900 0.124 0.000 1.226 168 Y CA -1.875 56.425 58.100 0.333 0.000 1.949 168 Y CB -1.130 37.463 38.460 0.222 0.000 2.059 168 Y HN 0.337 nan 8.280 nan 0.000 0.420 169 N N 0.083 119.008 118.700 0.375 0.000 2.276 169 N HA -0.066 4.696 4.740 0.038 0.000 0.212 169 N C 1.702 177.347 175.510 0.225 0.000 1.127 169 N CA 0.081 53.265 53.050 0.223 0.000 0.834 169 N CB -0.077 38.554 38.487 0.239 0.000 1.014 169 N HN 0.669 nan 8.380 nan 0.000 0.491 170 H N 0.155 119.349 119.070 0.206 0.000 2.387 170 H HA -0.024 4.555 4.556 0.038 0.000 0.299 170 H C 1.822 177.220 175.328 0.116 0.000 1.099 170 H CA 0.632 56.757 56.048 0.128 0.000 1.315 170 H CB -0.255 29.388 29.762 -0.198 0.000 1.380 170 H HN 0.180 nan 8.280 nan 0.000 0.513 171 I N 1.529 121.936 120.570 -0.273 0.000 2.202 171 I HA -0.198 3.995 4.170 0.038 0.000 0.242 171 I C 3.080 179.200 176.117 0.005 0.000 1.091 171 I CA 1.107 62.357 61.300 -0.083 0.000 1.368 171 I CB -0.359 37.556 38.000 -0.141 0.000 1.058 171 I HN 0.333 nan 8.210 nan 0.000 0.410 172 A N 0.655 123.477 122.820 0.003 0.000 1.883 172 A HA -0.216 4.127 4.320 0.038 0.000 0.217 172 A C 2.519 180.148 177.584 0.074 0.000 1.186 172 A CA 2.032 54.095 52.037 0.044 0.000 0.624 172 A CB -0.966 18.060 19.000 0.043 0.000 0.822 172 A HN 0.437 nan 8.150 nan 0.000 0.444 173 A N -0.856 122.023 122.820 0.099 0.000 1.902 173 A HA -0.194 4.148 4.320 0.038 0.000 0.217 173 A C 2.170 179.815 177.584 0.102 0.000 1.181 173 A CA 2.134 54.225 52.037 0.089 0.000 0.623 173 A CB -0.584 18.479 19.000 0.106 0.000 0.818 173 A HN 0.599 nan 8.150 nan 0.000 0.443 174 Q N 0.044 119.917 119.800 0.121 0.000 2.061 174 Q HA -0.200 4.163 4.340 0.038 0.000 0.204 174 Q C 2.141 178.193 176.000 0.086 0.000 0.984 174 Q CA 2.225 58.091 55.803 0.105 0.000 0.846 174 Q CB -0.231 28.571 28.738 0.106 0.000 0.902 174 Q HN 0.512 nan 8.270 nan 0.000 0.421 175 K N -0.284 120.162 120.400 0.077 0.000 2.032 175 K HA -0.166 4.177 4.320 0.038 0.000 0.209 175 K C 1.923 178.578 176.600 0.091 0.000 1.048 175 K CA 1.475 57.804 56.287 0.070 0.000 0.927 175 K CB -0.511 32.025 32.500 0.061 0.000 0.712 175 K HN 0.330 nan 8.250 nan 0.000 0.441 176 A N 1.381 124.272 122.820 0.117 0.000 1.883 176 A HA -0.158 4.185 4.320 0.038 0.000 0.217 176 A C 2.372 180.065 177.584 0.182 0.000 1.186 176 A CA 1.460 53.604 52.037 0.178 0.000 0.624 176 A CB -0.636 18.502 19.000 0.229 0.000 0.822 176 A HN 0.306 nan 8.150 nan 0.000 0.444 177 L N -0.067 121.242 121.223 0.143 0.000 2.017 177 L HA -0.184 4.179 4.340 0.038 0.000 0.208 177 L C 2.651 179.580 176.870 0.097 0.000 1.073 177 L CA 1.707 56.629 54.840 0.136 0.000 0.745 177 L CB -0.685 41.450 42.059 0.126 0.000 0.894 177 L HN 0.686 nan 8.230 nan 0.000 0.432 178 I N -3.377 117.235 120.570 0.070 0.000 2.286 178 I HA -0.198 3.995 4.170 0.038 0.000 0.248 178 I C 2.479 178.599 176.117 0.004 0.000 1.115 178 I CA 1.419 62.738 61.300 0.031 0.000 1.392 178 I CB -0.478 37.535 38.000 0.022 0.000 1.065 178 I HN 0.057 nan 8.210 nan 0.000 0.418 179 S N 1.735 117.455 115.700 0.034 0.000 2.368 179 S HA -0.062 4.430 4.470 0.038 0.000 0.225 179 S C 1.983 176.606 174.600 0.038 0.000 1.030 179 S CA 1.440 59.654 58.200 0.024 0.000 0.999 179 S CB -0.301 62.946 63.200 0.078 0.000 0.844 179 S HN 0.394 nan 8.310 nan 0.000 0.459 180 I N 1.798 122.430 120.570 0.103 0.000 2.286 180 I HA -0.041 4.152 4.170 0.038 0.000 0.245 180 I C 2.315 178.480 176.117 0.080 0.000 1.104 180 I CA 1.170 62.557 61.300 0.145 0.000 1.397 180 I CB -1.196 36.922 38.000 0.197 0.000 1.072 180 I HN 0.269 nan 8.210 nan 0.000 0.417 181 K N 1.169 121.589 120.400 0.033 0.000 2.103 181 K HA -0.224 4.119 4.320 0.038 0.000 0.207 181 K C 2.324 178.882 176.600 -0.070 0.000 1.048 181 K CA 1.294 57.579 56.287 -0.002 0.000 0.930 181 K CB -0.081 32.420 32.500 0.002 0.000 0.716 181 K HN 0.081 nan 8.250 nan 0.000 0.444 182 R N -0.591 119.800 120.500 -0.182 0.000 2.140 182 R HA -0.208 4.155 4.340 0.038 0.000 0.250 182 R C 1.481 177.522 176.300 -0.431 0.000 1.150 182 R CA 2.246 58.103 56.100 -0.406 0.000 0.966 182 R CB -0.187 29.670 30.300 -0.739 0.000 0.869 182 R HN 0.236 nan 8.270 nan 0.000 0.445 183 F N -1.276 118.693 119.950 0.031 0.000 2.653 183 F HA 0.226 4.776 4.527 0.039 0.000 0.288 183 F C 1.856 177.660 175.800 0.007 0.000 1.121 183 F CA -0.162 57.855 58.000 0.028 0.000 1.384 183 F CB -0.011 39.010 39.000 0.034 0.000 1.115 183 F HN -0.091 nan 8.300 nan 0.000 0.599 184 I N -0.166 120.494 120.570 0.150 0.000 2.439 184 I HA -0.181 4.012 4.170 0.038 0.000 0.251 184 I C 2.634 178.727 176.117 -0.040 0.000 1.139 184 I CA 0.846 62.185 61.300 0.065 0.000 1.438 184 I CB -0.219 37.819 38.000 0.064 0.000 1.085 184 I HN 0.045 nan 8.210 nan 0.000 0.427 185 R N 1.297 121.754 120.500 -0.071 0.000 2.070 185 R HA -0.140 4.222 4.340 0.038 0.000 0.233 185 R C -0.505 175.561 176.300 -0.389 0.000 1.137 185 R CA 1.747 57.718 56.100 -0.215 0.000 0.945 185 R CB -1.101 29.128 30.300 -0.119 0.000 0.845 185 R HN 0.170 nan 8.270 nan 0.000 0.430 186 P HA -0.169 nan 4.420 nan 0.000 0.218 186 P C 0.733 178.032 177.300 -0.001 0.000 1.148 186 P CA 1.277 64.382 63.100 0.008 0.000 0.822 186 P CB -0.020 31.776 31.700 0.160 0.000 0.784 187 Q N -0.121 119.682 119.800 0.004 0.000 2.096 187 Q HA -0.250 4.112 4.340 0.038 0.000 0.204 187 Q C 2.423 178.425 176.000 0.003 0.000 0.982 187 Q CA 1.791 57.617 55.803 0.037 0.000 0.850 187 Q CB -0.589 28.178 28.738 0.048 0.000 0.901 187 Q HN 0.215 nan 8.270 nan 0.000 0.422 188 Q N -0.955 118.772 119.800 -0.122 0.000 2.061 188 Q HA -0.228 4.134 4.340 0.038 0.000 0.204 188 Q C 1.756 177.795 176.000 0.065 0.000 0.984 188 Q CA 1.940 57.684 55.803 -0.098 0.000 0.846 188 Q CB -0.267 28.306 28.738 -0.274 0.000 0.902 188 Q HN 0.663 nan 8.270 nan 0.000 0.421 189 Y N -0.335 120.036 120.300 0.118 0.000 2.242 189 Y HA -0.150 4.423 4.550 0.038 0.000 0.291 189 Y C 2.482 178.416 175.900 0.058 0.000 1.137 189 Y CA 0.122 58.275 58.100 0.088 0.000 1.181 189 Y CB -0.239 38.261 38.460 0.067 0.000 0.989 189 Y HN 0.281 nan 8.280 nan 0.000 0.527 190 A N 0.856 123.794 122.820 0.196 0.000 1.877 190 A HA -0.176 4.167 4.320 0.038 0.000 0.216 190 A C 2.136 179.758 177.584 0.062 0.000 1.186 190 A CA 1.771 53.902 52.037 0.157 0.000 0.620 190 A CB -1.015 18.090 19.000 0.174 0.000 0.822 190 A HN 0.484 nan 8.150 nan 0.000 0.443 191 I N -1.002 119.616 120.570 0.079 0.000 2.315 191 I HA -0.229 3.964 4.170 0.038 0.000 0.248 191 I C 2.663 178.708 176.117 -0.120 0.000 1.117 191 I CA 1.460 62.782 61.300 0.036 0.000 1.404 191 I CB -0.330 37.765 38.000 0.159 0.000 1.071 191 I HN 0.362 nan 8.210 nan 0.000 0.419 192 R N 1.139 121.572 120.500 -0.112 0.000 2.080 192 R HA -0.222 4.141 4.340 0.038 0.000 0.236 192 R C 1.821 177.943 176.300 -0.297 0.000 1.137 192 R CA 2.305 58.200 56.100 -0.341 0.000 0.943 192 R CB -0.287 29.958 30.300 -0.093 0.000 0.846 192 R HN 0.291 nan 8.270 nan 0.000 0.431 193 D N 0.777 121.046 120.400 -0.219 0.000 2.117 193 D HA -0.173 4.489 4.640 0.038 0.000 0.197 193 D C 1.882 177.677 176.300 -0.841 0.000 0.987 193 D CA 0.885 54.694 54.000 -0.317 0.000 0.829 193 D CB -0.350 40.413 40.800 -0.062 0.000 0.961 193 D HN 0.188 nan 8.370 nan 0.000 0.460 194 L N 0.933 121.527 121.223 -1.048 0.000 1.990 194 L HA -0.173 4.190 4.340 0.038 0.000 0.213 194 L C 2.107 178.431 176.870 -0.911 0.000 1.072 194 L CA 1.549 55.525 54.840 -1.440 0.000 0.755 194 L CB -0.627 40.961 42.059 -0.786 0.000 0.889 194 L HN -0.001 nan 8.230 nan 0.000 0.432 195 I N -0.382 119.836 120.570 -0.587 0.000 2.179 195 I HA -0.295 3.898 4.170 0.038 0.000 0.242 195 I C 2.348 178.241 176.117 -0.373 0.000 1.088 195 I CA 1.677 62.714 61.300 -0.439 0.000 1.357 195 I CB -0.483 37.321 38.000 -0.327 0.000 1.051 195 I HN 0.351 nan 8.210 nan 0.000 0.409 196 E N 0.480 120.471 120.200 -0.349 0.000 2.333 196 E HA -0.179 4.194 4.350 0.038 0.000 0.198 196 E C 2.163 178.629 176.600 -0.222 0.000 1.007 196 E CA 1.281 57.535 56.400 -0.243 0.000 0.845 196 E CB -0.112 29.473 29.700 -0.192 0.000 0.766 196 E HN 0.558 nan 8.360 nan 0.000 0.507 197 S N 0.513 116.013 115.700 -0.333 0.000 2.453 197 S HA -0.152 4.340 4.470 0.038 0.000 0.231 197 S C 0.699 175.224 174.600 -0.125 0.000 1.005 197 S CA 0.672 58.751 58.200 -0.203 0.000 0.949 197 S CB -0.110 62.908 63.200 -0.303 0.000 0.774 197 S HN 0.288 nan 8.310 nan 0.000 0.510 198 E N 0.807 120.894 120.200 -0.187 0.000 2.637 198 E HA -0.167 4.206 4.350 0.038 0.000 0.265 198 E C -0.158 176.387 176.600 -0.092 0.000 1.073 198 E CA 0.544 56.864 56.400 -0.134 0.000 0.778 198 E CB -2.268 27.385 29.700 -0.078 0.000 1.362 198 E HN 0.586 nan 8.360 nan 0.000 0.413 199 S N 0.431 116.058 115.700 -0.122 0.000 2.558 199 S HA -0.060 4.432 4.470 0.038 0.000 0.293 199 S C 1.519 176.080 174.600 -0.065 0.000 1.292 199 S CA 0.604 58.789 58.200 -0.026 0.000 1.063 199 S CB 0.803 63.973 63.200 -0.048 0.000 0.831 199 S HN 0.383 nan 8.310 nan 0.000 0.499 200 E N 4.560 124.773 120.200 0.022 0.000 2.187 200 E HA -0.229 4.144 4.350 0.038 0.000 0.199 200 E C 1.575 178.141 176.600 -0.057 0.000 1.004 200 E CA 1.543 57.945 56.400 0.005 0.000 0.813 200 E CB -0.497 29.250 29.700 0.078 0.000 0.736 200 E HN 0.801 nan 8.360 nan 0.000 0.468 201 L N 0.815 121.970 121.223 -0.114 0.000 2.201 201 L HA -0.100 4.263 4.340 0.038 0.000 0.212 201 L C 2.404 179.100 176.870 -0.290 0.000 1.105 201 L CA 0.539 55.278 54.840 -0.168 0.000 0.775 201 L CB -0.161 41.765 42.059 -0.221 0.000 0.913 201 L HN 0.083 nan 8.230 nan 0.000 0.440 202 V N -0.822 118.813 119.914 -0.464 0.000 2.426 202 V HA -0.154 3.988 4.120 0.038 0.000 0.242 202 V C 2.638 178.564 176.094 -0.280 0.000 1.036 202 V CA 1.862 63.760 62.300 -0.669 0.000 1.044 202 V CB -0.557 30.837 31.823 -0.716 0.000 0.688 202 V HN 0.568 nan 8.190 nan 0.000 0.462 203 T N -0.586 113.850 114.554 -0.196 0.000 2.962 203 T HA -0.153 4.220 4.350 0.038 0.000 0.270 203 T C 1.858 176.501 174.700 -0.095 0.000 1.088 203 T CA 1.530 63.553 62.100 -0.127 0.000 1.127 203 T CB -0.464 68.347 68.868 -0.094 0.000 0.883 203 T HN 0.579 nan 8.240 nan 0.000 0.493 204 S N 1.106 116.764 115.700 -0.071 0.000 2.489 204 S HA 0.128 4.621 4.470 0.038 0.000 0.228 204 S C 1.317 175.895 174.600 -0.037 0.000 0.995 204 S CA -0.355 57.819 58.200 -0.043 0.000 0.934 204 S CB -0.232 62.959 63.200 -0.014 0.000 0.771 204 S HN 0.577 nan 8.310 nan 0.000 0.522 205 R N 1.143 121.642 120.500 -0.003 0.000 2.782 205 R HA 0.295 4.658 4.340 0.038 0.000 0.293 205 R C -2.311 174.005 176.300 0.026 0.000 1.333 205 R CA -1.525 54.596 56.100 0.035 0.000 1.479 205 R CB 1.140 31.543 30.300 0.171 0.000 1.306 205 R HN 0.314 nan 8.270 nan 0.000 0.654 206 P HA -0.174 nan 4.420 nan 0.000 0.215 206 P C 0.705 177.946 177.300 -0.098 0.000 1.157 206 P CA 1.402 64.426 63.100 -0.127 0.000 0.863 206 P CB 0.194 31.783 31.700 -0.186 0.000 0.787 207 H N 0.354 119.283 119.070 -0.234 0.000 2.353 207 H HA -0.078 4.501 4.556 0.038 0.000 0.300 207 H C 2.163 176.949 175.328 -0.902 0.000 1.090 207 H CA 1.400 57.114 56.048 -0.557 0.000 1.327 207 H CB -1.204 28.304 29.762 -0.423 0.000 1.383 207 H HN 0.218 nan 8.280 nan 0.000 0.508 208 Q N -0.100 119.517 119.800 -0.304 0.000 2.084 208 Q HA -0.117 4.246 4.340 0.038 0.000 0.202 208 Q C 2.022 177.916 176.000 -0.178 0.000 0.978 208 Q CA 1.288 56.987 55.803 -0.173 0.000 0.844 208 Q CB -0.396 28.297 28.738 -0.075 0.000 0.898 208 Q HN 0.503 nan 8.270 nan 0.000 0.426 209 Y N 0.426 120.638 120.300 -0.147 0.000 2.293 209 Y HA -0.125 4.447 4.550 0.038 0.000 0.291 209 Y C 2.127 177.978 175.900 -0.081 0.000 1.137 209 Y CA 0.839 58.878 58.100 -0.101 0.000 1.202 209 Y CB 0.172 38.554 38.460 -0.129 0.000 0.990 209 Y HN -0.001 nan 8.280 nan 0.000 0.537 210 R N -0.570 119.909 120.500 -0.035 0.000 2.096 210 R HA -0.129 4.233 4.340 0.038 0.000 0.235 210 R C 1.925 178.267 176.300 0.071 0.000 1.127 210 R CA 1.089 57.170 56.100 -0.031 0.000 0.968 210 R CB -1.384 28.837 30.300 -0.133 0.000 0.861 210 R HN 0.328 nan 8.270 nan 0.000 0.440 211 F N 0.948 120.935 119.950 0.061 0.000 2.134 211 F HA -0.018 4.531 4.527 0.037 0.000 0.299 211 F C 2.523 178.327 175.800 0.007 0.000 1.097 211 F CA 0.548 58.559 58.000 0.019 0.000 1.264 211 F CB -1.315 37.682 39.000 -0.005 0.000 1.001 211 F HN 0.050 nan 8.300 nan 0.000 0.479 212 A N -0.798 122.124 122.820 0.171 0.000 1.902 212 A HA -0.248 4.094 4.320 0.038 0.000 0.217 212 A C 2.304 179.960 177.584 0.120 0.000 1.181 212 A CA 1.893 53.982 52.037 0.087 0.000 0.623 212 A CB -1.336 17.663 19.000 -0.002 0.000 0.818 212 A HN 0.540 nan 8.150 nan 0.000 0.443 213 H N -0.581 118.518 119.070 0.049 0.000 2.353 213 H HA -0.148 4.431 4.556 0.038 0.000 0.300 213 H C 2.202 177.553 175.328 0.039 0.000 1.090 213 H CA 1.698 57.769 56.048 0.037 0.000 1.327 213 H CB -0.025 29.754 29.762 0.029 0.000 1.383 213 H HN 0.516 nan 8.280 nan 0.000 0.508 214 N N 0.661 119.381 118.700 0.033 0.000 2.104 214 N HA -0.155 4.607 4.740 0.038 0.000 0.190 214 N C 1.643 177.122 175.510 -0.052 0.000 1.024 214 N CA 1.445 54.482 53.050 -0.022 0.000 0.853 214 N CB -0.253 38.286 38.487 0.087 0.000 1.008 214 N HN 0.354 nan 8.380 nan 0.000 0.424 215 N N 0.299 118.993 118.700 -0.010 0.000 2.084 215 N HA -0.138 4.624 4.740 0.038 0.000 0.190 215 N C 1.646 177.126 175.510 -0.050 0.000 1.030 215 N CA 0.697 53.732 53.050 -0.025 0.000 0.849 215 N CB -0.443 38.043 38.487 -0.002 0.000 1.012 215 N HN 0.293 nan 8.380 nan 0.000 0.423 216 I N 1.523 122.058 120.570 -0.059 0.000 2.361 216 I HA -0.175 4.018 4.170 0.038 0.000 0.251 216 I C 1.755 177.797 176.117 -0.126 0.000 1.133 216 I CA 1.358 62.616 61.300 -0.071 0.000 1.413 216 I CB -0.731 37.246 38.000 -0.037 0.000 1.073 216 I HN 0.056 nan 8.210 nan 0.000 0.424 217 T N 0.529 114.963 114.554 -0.200 0.000 2.777 217 T HA -0.198 4.175 4.350 0.038 0.000 0.266 217 T C 2.048 176.677 174.700 -0.118 0.000 1.040 217 T CA 1.584 63.568 62.100 -0.193 0.000 1.141 217 T CB -0.297 68.414 68.868 -0.262 0.000 0.868 217 T HN 0.366 nan 8.240 nan 0.000 0.444 218 R N 0.693 121.132 120.500 -0.102 0.000 2.083 218 R HA -0.042 4.321 4.340 0.038 0.000 0.237 218 R C 2.399 178.647 176.300 -0.087 0.000 1.137 218 R CA 1.386 57.435 56.100 -0.086 0.000 0.951 218 R CB -0.509 29.747 30.300 -0.073 0.000 0.851 218 R HN 0.367 nan 8.270 nan 0.000 0.434 219 I N 1.363 121.889 120.570 -0.072 0.000 2.163 219 I HA -0.348 3.845 4.170 0.038 0.000 0.243 219 I C 2.089 178.165 176.117 -0.069 0.000 1.085 219 I CA 1.420 62.685 61.300 -0.059 0.000 1.347 219 I CB -0.428 37.558 38.000 -0.024 0.000 1.044 219 I HN 0.334 nan 8.210 nan 0.000 0.408 220 N N 0.531 119.189 118.700 -0.070 0.000 2.120 220 N HA -0.198 4.565 4.740 0.038 0.000 0.188 220 N C 1.731 177.205 175.510 -0.060 0.000 1.024 220 N CA 1.449 54.461 53.050 -0.064 0.000 0.852 220 N CB -0.188 38.250 38.487 -0.082 0.000 1.003 220 N HN 0.492 nan 8.380 nan 0.000 0.424 221 E N -0.069 120.091 120.200 -0.068 0.000 2.150 221 E HA -0.080 4.293 4.350 0.038 0.000 0.193 221 E C 1.712 178.266 176.600 -0.077 0.000 0.985 221 E CA 1.008 57.374 56.400 -0.056 0.000 0.814 221 E CB -0.016 29.646 29.700 -0.063 0.000 0.752 221 E HN 0.291 nan 8.360 nan 0.000 0.466 222 T N 1.185 115.649 114.554 -0.149 0.000 2.777 222 T HA -0.098 4.275 4.350 0.038 0.000 0.266 222 T C 1.943 176.382 174.700 -0.434 0.000 1.040 222 T CA 0.768 62.678 62.100 -0.316 0.000 1.141 222 T CB -0.142 68.508 68.868 -0.363 0.000 0.868 222 T HN 0.094 nan 8.240 nan 0.000 0.444 223 I N 1.037 121.473 120.570 -0.223 0.000 2.163 223 I HA -0.174 4.019 4.170 0.038 0.000 0.243 223 I C 2.720 178.827 176.117 -0.017 0.000 1.085 223 I CA 1.155 62.404 61.300 -0.085 0.000 1.347 223 I CB -0.300 37.699 38.000 -0.001 0.000 1.044 223 I HN 0.141 nan 8.210 nan 0.000 0.408 224 E N 0.403 120.600 120.200 -0.006 0.000 2.085 224 E HA -0.261 4.112 4.350 0.038 0.000 0.194 224 E C 2.033 178.682 176.600 0.082 0.000 0.994 224 E CA 1.438 57.862 56.400 0.039 0.000 0.801 224 E CB -0.556 29.168 29.700 0.040 0.000 0.743 224 E HN 0.461 nan 8.360 nan 0.000 0.453 225 F N 0.964 120.873 119.950 -0.068 0.000 2.102 225 F HA -0.246 4.304 4.527 0.038 0.000 0.298 225 F C 2.101 177.974 175.800 0.120 0.000 1.105 225 F CA 1.233 59.223 58.000 -0.017 0.000 1.239 225 F CB -0.442 38.509 39.000 -0.082 0.000 0.991 225 F HN -0.037 nan 8.300 nan 0.000 0.474 226 Y N 0.564 120.756 120.300 -0.180 0.000 2.224 226 Y HA -0.165 4.408 4.550 0.038 0.000 0.289 226 Y C 2.492 178.290 175.900 -0.170 0.000 1.146 226 Y CA 1.001 58.946 58.100 -0.259 0.000 1.182 226 Y CB -1.358 37.045 38.460 -0.095 0.000 0.983 226 Y HN 0.122 nan 8.280 nan 0.000 0.524 227 L N -1.000 120.271 121.223 0.080 0.000 2.083 227 L HA -0.157 4.206 4.340 0.038 0.000 0.209 227 L C 2.665 179.542 176.870 0.011 0.000 1.083 227 L CA 1.339 56.212 54.840 0.054 0.000 0.752 227 L CB -1.035 41.057 42.059 0.054 0.000 0.899 227 L HN 0.249 nan 8.230 nan 0.000 0.433 228 G N -0.734 108.047 108.800 -0.032 0.000 2.418 228 G HA2 -0.222 3.761 3.960 0.038 0.000 0.217 228 G HA3 -0.222 3.761 3.960 0.038 0.000 0.217 228 G C 1.445 176.293 174.900 -0.086 0.000 1.158 228 G CA 0.438 45.513 45.100 -0.042 0.000 0.771 228 G HN 0.379 nan 8.290 nan 0.000 0.545 229 E N -0.054 120.018 120.200 -0.214 0.000 2.077 229 E HA -0.088 4.285 4.350 0.038 0.000 0.193 229 E C 2.766 179.402 176.600 0.060 0.000 0.989 229 E CA 0.914 57.224 56.400 -0.150 0.000 0.800 229 E CB -0.120 29.404 29.700 -0.294 0.000 0.746 229 E HN 0.314 nan 8.360 nan 0.000 0.452 230 V N 1.502 121.476 119.914 0.099 0.000 2.295 230 V HA -0.293 3.850 4.120 0.038 0.000 0.246 230 V C 2.401 178.522 176.094 0.046 0.000 1.049 230 V CA 1.910 64.310 62.300 0.167 0.000 1.024 230 V CB -0.775 31.153 31.823 0.174 0.000 0.648 230 V HN 0.305 nan 8.190 nan 0.000 0.447 231 A N -0.155 122.676 122.820 0.018 0.000 1.908 231 A HA -0.218 4.124 4.320 0.038 0.000 0.218 231 A C 2.173 179.736 177.584 -0.036 0.000 1.181 231 A CA 2.176 54.201 52.037 -0.019 0.000 0.627 231 A CB -0.623 18.375 19.000 -0.003 0.000 0.818 231 A HN 0.440 nan 8.150 nan 0.000 0.445 232 L N -1.629 119.592 121.223 -0.003 0.000 2.046 232 L HA -0.065 4.298 4.340 0.038 0.000 0.208 232 L C 2.121 178.994 176.870 0.006 0.000 1.077 232 L CA 2.017 56.861 54.840 0.006 0.000 0.747 232 L CB -1.175 40.902 42.059 0.031 0.000 0.896 232 L HN 0.398 nan 8.230 nan 0.000 0.432 233 F N 0.437 120.273 119.950 -0.190 0.000 2.171 233 F HA -0.204 4.346 4.527 0.038 0.000 0.300 233 F C 2.511 178.022 175.800 -0.481 0.000 1.090 233 F CA 1.695 59.486 58.000 -0.349 0.000 1.293 233 F CB -0.417 38.245 39.000 -0.564 0.000 1.013 233 F HN 0.280 nan 8.300 nan 0.000 0.486 234 Q N -0.227 119.269 119.800 -0.507 0.000 2.084 234 Q HA -0.211 4.152 4.340 0.038 0.000 0.202 234 Q C 1.836 177.603 176.000 -0.389 0.000 0.978 234 Q CA 1.760 57.212 55.803 -0.585 0.000 0.844 234 Q CB -0.252 28.273 28.738 -0.355 0.000 0.898 234 Q HN 0.381 nan 8.270 nan 0.000 0.426 235 D N 0.281 120.553 120.400 -0.213 0.000 2.144 235 D HA -0.149 4.514 4.640 0.038 0.000 0.200 235 D C 1.532 177.815 176.300 -0.028 0.000 0.978 235 D CA 0.813 54.769 54.000 -0.074 0.000 0.833 235 D CB -0.090 40.720 40.800 0.016 0.000 0.961 235 D HN 0.307 nan 8.370 nan 0.000 0.470 236 E N 0.251 120.368 120.200 -0.137 0.000 2.153 236 E HA -0.130 4.243 4.350 0.038 0.000 0.194 236 E C 2.167 178.641 176.600 -0.212 0.000 0.988 236 E CA 0.467 56.793 56.400 -0.123 0.000 0.811 236 E CB 0.039 29.696 29.700 -0.073 0.000 0.746 236 E HN 0.261 nan 8.360 nan 0.000 0.466 237 I N 0.576 120.867 120.570 -0.466 0.000 2.286 237 I HA -0.247 3.946 4.170 0.038 0.000 0.245 237 I C 2.302 178.292 176.117 -0.211 0.000 1.104 237 I CA 0.995 62.024 61.300 -0.452 0.000 1.397 237 I CB -0.098 37.425 38.000 -0.796 0.000 1.072 237 I HN -0.001 nan 8.210 nan 0.000 0.417 238 K N -0.129 120.155 120.400 -0.193 0.000 2.032 238 K HA -0.213 4.130 4.320 0.038 0.000 0.209 238 K C 2.180 178.705 176.600 -0.125 0.000 1.048 238 K CA 1.359 57.560 56.287 -0.143 0.000 0.927 238 K CB -0.328 32.081 32.500 -0.152 0.000 0.712 238 K HN 0.404 nan 8.250 nan 0.000 0.441 239 H N 0.066 119.074 119.070 -0.102 0.000 2.423 239 H HA -0.059 4.520 4.556 0.038 0.000 0.297 239 H C 1.969 177.269 175.328 -0.048 0.000 1.075 239 H CA 0.942 56.952 56.048 -0.065 0.000 1.342 239 H CB 0.116 29.843 29.762 -0.057 0.000 1.395 239 H HN 0.301 nan 8.280 nan 0.000 0.530 240 N N 1.058 119.790 118.700 0.053 0.000 2.354 240 N HA -0.101 4.662 4.740 0.038 0.000 0.179 240 N C 1.543 177.062 175.510 0.016 0.000 1.021 240 N CA 0.259 53.331 53.050 0.036 0.000 0.887 240 N CB 0.197 38.707 38.487 0.038 0.000 0.974 240 N HN 0.126 nan 8.380 nan 0.000 0.437 241 R N 0.745 121.239 120.500 -0.011 0.000 2.323 241 R HA 0.074 4.437 4.340 0.038 0.000 0.198 241 R C 0.745 177.029 176.300 -0.026 0.000 0.988 241 R CA 0.647 56.737 56.100 -0.017 0.000 1.041 241 R CB 0.150 30.432 30.300 -0.030 0.000 0.926 241 R HN 0.304 nan 8.270 nan 0.000 0.476 242 D N -0.363 120.018 120.400 -0.031 0.000 2.716 242 D HA -0.020 4.643 4.640 0.038 0.000 0.273 242 D C 0.105 176.399 176.300 -0.010 0.000 1.024 242 D CA 0.426 54.406 54.000 -0.034 0.000 0.944 242 D CB -0.002 40.755 40.800 -0.072 0.000 1.186 242 D HN 0.247 nan 8.370 nan 0.000 0.485 243 E N 0.000 120.206 120.200 0.009 0.000 2.725 243 E HA 0.000 4.373 4.350 0.038 0.000 0.291 243 E CA 0.000 56.416 56.400 0.026 0.000 0.976 243 E CB 0.000 29.717 29.700 0.028 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440