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 2v9c_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRILAVHASP RGERSQSRRL AEVFLAAYRE AHPQARVARR EVGRVPLPAV DATA SEQUENCE TEAFVAAAFH PQPEQRSLAM QADLALSDQL VGELFDSDLL VISTPMYNFS DATA SEQUENCE VPSGLKAWID QIVRLGVTFD FVXXXXXXQY RPLLRGKRAL IVTSRGGHGF DATA SEQUENCE GPGGENQAMN HADPWLRTAL GFIGIDEVTV VAAEGXXXXX XXXXXXXDEA DATA SEQUENCE EQRLLALARS A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.061 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 R N 0.922 121.437 120.500 0.026 0.000 2.476 3 R HA 0.696 5.047 4.340 0.018 0.000 0.305 3 R C -1.380 174.910 176.300 -0.016 0.000 0.965 3 R CA -0.397 55.713 56.100 0.017 0.000 0.867 3 R CB 1.760 32.074 30.300 0.023 0.000 1.176 3 R HN 0.363 nan 8.270 nan 0.000 0.447 4 I N 3.806 124.362 120.570 -0.024 0.000 2.474 4 I HA 0.316 4.497 4.170 0.018 0.000 0.294 4 I C -0.906 175.189 176.117 -0.036 0.000 1.005 4 I CA -1.176 60.089 61.300 -0.058 0.000 1.113 4 I CB 1.970 39.911 38.000 -0.098 0.000 1.289 4 I HN 0.280 nan 8.210 nan 0.000 0.436 5 L N 6.516 127.711 121.223 -0.047 0.000 2.287 5 L HA 0.759 5.110 4.340 0.018 0.000 0.287 5 L C -0.335 176.463 176.870 -0.121 0.000 1.022 5 L CA -0.216 54.596 54.840 -0.047 0.000 0.814 5 L CB 1.276 43.339 42.059 0.006 0.000 1.217 5 L HN 0.677 nan 8.230 nan 0.000 0.420 6 A N 5.589 128.309 122.820 -0.166 0.000 2.267 6 A HA 0.691 5.022 4.320 0.018 0.000 0.315 6 A C -1.023 176.293 177.584 -0.446 0.000 1.297 6 A CA -0.527 51.329 52.037 -0.302 0.000 0.865 6 A CB 0.776 19.609 19.000 -0.278 0.000 1.165 6 A HN 0.502 nan 8.150 nan 0.000 0.513 7 V N 4.996 124.600 119.914 -0.517 0.000 2.350 7 V HA 0.275 4.406 4.120 0.018 0.000 0.276 7 V C -0.397 175.385 176.094 -0.519 0.000 1.028 7 V CA -0.519 61.434 62.300 -0.578 0.000 0.860 7 V CB 0.684 31.992 31.823 -0.858 0.000 0.990 7 V HN 0.811 nan 8.190 nan 0.000 0.453 8 H N 3.877 122.815 119.070 -0.220 0.000 2.519 8 H HA 0.525 5.092 4.556 0.018 0.000 0.316 8 H C 0.607 175.839 175.328 -0.161 0.000 1.065 8 H CA -0.131 55.821 56.048 -0.160 0.000 1.264 8 H CB 2.040 31.739 29.762 -0.106 0.000 1.413 8 H HN 0.685 nan 8.280 nan 0.000 0.465 9 A N 3.048 125.848 122.820 -0.033 0.000 2.197 9 A HA 0.027 4.358 4.320 0.018 0.000 0.210 9 A C 1.267 178.782 177.584 -0.115 0.000 1.180 9 A CA 0.061 52.044 52.037 -0.090 0.000 0.846 9 A CB 0.359 19.287 19.000 -0.120 0.000 0.884 9 A HN 0.494 nan 8.150 nan 0.000 0.487 10 S N 0.750 116.389 115.700 -0.103 0.000 2.565 10 S HA 0.340 4.821 4.470 0.018 0.000 0.276 10 S C -1.548 173.020 174.600 -0.053 0.000 1.326 10 S CA -1.227 56.901 58.200 -0.119 0.000 1.045 10 S CB 0.891 64.033 63.200 -0.097 0.000 0.918 10 S HN 0.184 nan 8.310 nan 0.000 0.505 11 P HA 0.048 nan 4.420 nan 0.000 0.236 11 P C -0.107 177.202 177.300 0.014 0.000 1.177 11 P CA 0.472 63.585 63.100 0.021 0.000 0.773 11 P CB 0.133 31.878 31.700 0.075 0.000 0.878 12 R N -0.207 120.297 120.500 0.008 0.000 2.500 12 R HA 0.452 4.803 4.340 0.018 0.000 0.275 12 R C 1.407 177.687 176.300 -0.033 0.000 1.051 12 R CA -0.090 56.009 56.100 -0.003 0.000 1.088 12 R CB 0.549 30.853 30.300 0.008 0.000 1.063 12 R HN 0.010 nan 8.270 nan 0.000 0.511 13 G N 0.828 109.609 108.800 -0.032 0.000 2.593 13 G HA2 -0.095 3.876 3.960 0.018 0.000 0.212 13 G HA3 -0.095 3.876 3.960 0.018 0.000 0.212 13 G C 0.685 175.554 174.900 -0.052 0.000 1.934 13 G CA -0.134 44.937 45.100 -0.049 0.000 0.861 13 G HN 0.476 nan 8.290 nan 0.000 0.629 14 E N 0.809 120.988 120.200 -0.035 0.000 2.150 14 E HA -0.031 4.330 4.350 0.018 0.000 0.193 14 E C 2.451 179.037 176.600 -0.024 0.000 0.985 14 E CA 0.438 56.820 56.400 -0.030 0.000 0.814 14 E CB -0.093 29.595 29.700 -0.019 0.000 0.752 14 E HN 0.240 nan 8.360 nan 0.000 0.466 15 R N 0.868 121.357 120.500 -0.018 0.000 2.313 15 R HA 0.091 4.442 4.340 0.018 0.000 0.199 15 R C 0.978 177.271 176.300 -0.011 0.000 0.958 15 R CA 0.017 56.112 56.100 -0.010 0.000 1.047 15 R CB -0.161 30.137 30.300 -0.003 0.000 0.955 15 R HN -0.084 nan 8.270 nan 0.000 0.481 16 S N 1.037 116.722 115.700 -0.025 0.000 2.510 16 S HA 0.032 4.513 4.470 0.018 0.000 0.279 16 S C 1.091 175.675 174.600 -0.027 0.000 1.284 16 S CA -0.386 57.796 58.200 -0.029 0.000 1.059 16 S CB 1.009 64.175 63.200 -0.056 0.000 0.901 16 S HN 0.093 nan 8.310 nan 0.000 0.491 17 Q N 3.084 122.876 119.800 -0.013 0.000 2.163 17 Q HA -0.022 4.329 4.340 0.018 0.000 0.198 17 Q C 2.500 178.496 176.000 -0.007 0.000 0.954 17 Q CA 1.601 57.402 55.803 -0.005 0.000 0.851 17 Q CB -0.953 27.789 28.738 0.007 0.000 0.928 17 Q HN 0.918 nan 8.270 nan 0.000 0.459 18 S N 0.765 116.456 115.700 -0.015 0.000 2.382 18 S HA -0.175 4.306 4.470 0.018 0.000 0.228 18 S C 2.017 176.616 174.600 -0.001 0.000 1.027 18 S CA 1.172 59.365 58.200 -0.013 0.000 0.991 18 S CB -0.156 63.026 63.200 -0.030 0.000 0.823 18 S HN 0.289 nan 8.310 nan 0.000 0.469 19 R N 1.162 121.637 120.500 -0.041 0.000 2.075 19 R HA 0.019 4.370 4.340 0.018 0.000 0.232 19 R C 2.787 179.046 176.300 -0.069 0.000 1.126 19 R CA 1.261 57.291 56.100 -0.117 0.000 0.963 19 R CB -0.312 29.836 30.300 -0.253 0.000 0.858 19 R HN 0.550 nan 8.270 nan 0.000 0.435 20 R N 0.500 120.976 120.500 -0.040 0.000 2.075 20 R HA -0.086 4.265 4.340 0.018 0.000 0.232 20 R C 2.295 178.613 176.300 0.029 0.000 1.126 20 R CA 1.312 57.406 56.100 -0.010 0.000 0.963 20 R CB -0.269 30.027 30.300 -0.008 0.000 0.858 20 R HN 0.263 nan 8.270 nan 0.000 0.435 21 L N 0.383 121.626 121.223 0.034 0.000 2.046 21 L HA -0.133 4.218 4.340 0.018 0.000 0.208 21 L C 2.714 179.640 176.870 0.093 0.000 1.077 21 L CA 1.343 56.216 54.840 0.056 0.000 0.747 21 L CB -0.492 41.589 42.059 0.037 0.000 0.896 21 L HN 0.332 nan 8.230 nan 0.000 0.432 22 A N -0.586 122.292 122.820 0.096 0.000 1.930 22 A HA -0.165 4.166 4.320 0.018 0.000 0.217 22 A C 2.175 179.887 177.584 0.213 0.000 1.175 22 A CA 1.295 53.418 52.037 0.143 0.000 0.627 22 A CB -0.279 18.824 19.000 0.171 0.000 0.815 22 A HN 0.332 nan 8.150 nan 0.000 0.443 23 E N -0.142 120.157 120.200 0.165 0.000 2.274 23 E HA -0.061 4.300 4.350 0.018 0.000 0.194 23 E C 2.088 178.758 176.600 0.118 0.000 0.996 23 E CA 0.867 57.350 56.400 0.138 0.000 0.840 23 E CB -0.323 29.420 29.700 0.073 0.000 0.772 23 E HN 0.405 nan 8.360 nan 0.000 0.491 24 V N 1.074 121.059 119.914 0.117 0.000 2.358 24 V HA -0.222 3.909 4.120 0.018 0.000 0.246 24 V C 2.087 178.263 176.094 0.137 0.000 1.047 24 V CA 1.614 63.976 62.300 0.103 0.000 1.035 24 V CB -0.566 31.314 31.823 0.094 0.000 0.658 24 V HN 0.190 nan 8.190 nan 0.000 0.452 25 F N 0.407 120.388 119.950 0.052 0.000 2.134 25 F HA -0.162 4.375 4.527 0.016 0.000 0.299 25 F C 2.000 177.857 175.800 0.095 0.000 1.097 25 F CA 1.714 59.752 58.000 0.065 0.000 1.264 25 F CB -0.200 38.821 39.000 0.034 0.000 1.001 25 F HN 0.038 nan 8.300 nan 0.000 0.479 26 L N 0.047 121.357 121.223 0.145 0.000 2.083 26 L HA -0.159 4.192 4.340 0.018 0.000 0.209 26 L C 2.788 179.667 176.870 0.016 0.000 1.083 26 L CA 1.107 55.980 54.840 0.054 0.000 0.752 26 L CB -1.115 41.029 42.059 0.142 0.000 0.899 26 L HN 0.277 nan 8.230 nan 0.000 0.433 27 A N -0.089 122.747 122.820 0.025 0.000 1.897 27 A HA -0.076 4.255 4.320 0.018 0.000 0.215 27 A C 2.547 180.122 177.584 -0.015 0.000 1.181 27 A CA 1.423 53.469 52.037 0.016 0.000 0.620 27 A CB -0.687 18.326 19.000 0.022 0.000 0.821 27 A HN 0.355 nan 8.150 nan 0.000 0.443 28 A N -1.482 121.313 122.820 -0.042 0.000 1.908 28 A HA -0.169 4.162 4.320 0.018 0.000 0.218 28 A C 2.152 179.679 177.584 -0.096 0.000 1.181 28 A CA 1.725 53.722 52.037 -0.068 0.000 0.627 28 A CB -0.842 18.121 19.000 -0.063 0.000 0.818 28 A HN 0.714 nan 8.150 nan 0.000 0.445 29 Y N 0.295 120.412 120.300 -0.306 0.000 2.293 29 Y HA -0.136 4.425 4.550 0.018 0.000 0.291 29 Y C 2.509 178.399 175.900 -0.017 0.000 1.137 29 Y CA 1.764 59.720 58.100 -0.241 0.000 1.202 29 Y CB -0.091 38.040 38.460 -0.547 0.000 0.990 29 Y HN 0.229 nan 8.280 nan 0.000 0.537 30 R N 0.099 120.634 120.500 0.058 0.000 2.115 30 R HA -0.114 4.237 4.340 0.018 0.000 0.226 30 R C 1.978 178.257 176.300 -0.035 0.000 1.100 30 R CA 1.484 57.611 56.100 0.044 0.000 0.980 30 R CB -0.222 30.112 30.300 0.056 0.000 0.875 30 R HN 0.527 nan 8.270 nan 0.000 0.445 31 E N 0.597 120.757 120.200 -0.065 0.000 2.150 31 E HA -0.117 4.244 4.350 0.018 0.000 0.193 31 E C 1.799 178.299 176.600 -0.166 0.000 0.985 31 E CA 1.077 57.423 56.400 -0.090 0.000 0.814 31 E CB 0.008 29.664 29.700 -0.074 0.000 0.752 31 E HN 0.301 nan 8.360 nan 0.000 0.466 32 A N 0.807 123.471 122.820 -0.259 0.000 2.119 32 A HA -0.054 4.277 4.320 0.018 0.000 0.216 32 A C 0.179 177.256 177.584 -0.845 0.000 1.152 32 A CA 0.693 52.420 52.037 -0.516 0.000 0.708 32 A CB -0.151 18.505 19.000 -0.574 0.000 0.805 32 A HN 0.208 nan 8.150 nan 0.000 0.460 33 H N -1.676 117.218 119.070 -0.293 0.000 2.600 33 H HA 0.241 4.808 4.556 0.019 0.000 0.224 33 H C -2.409 172.845 175.328 -0.123 0.000 1.413 33 H CA -1.286 54.621 56.048 -0.235 0.000 1.401 33 H CB 0.391 29.929 29.762 -0.375 0.000 1.772 33 H HN 0.149 nan 8.280 nan 0.000 0.528 34 P HA -0.174 nan 4.420 nan 0.000 0.234 34 P C 0.551 177.866 177.300 0.026 0.000 1.162 34 P CA 1.048 64.149 63.100 0.001 0.000 0.759 34 P CB 0.338 32.024 31.700 -0.023 0.000 0.813 35 Q N -1.009 118.818 119.800 0.045 0.000 2.391 35 Q HA 0.322 4.673 4.340 0.018 0.000 0.211 35 Q C 1.080 177.119 176.000 0.064 0.000 0.908 35 Q CA 0.006 55.837 55.803 0.048 0.000 0.920 35 Q CB -0.505 28.263 28.738 0.049 0.000 1.056 35 Q HN 0.050 nan 8.270 nan 0.000 0.523 36 A N 1.961 124.837 122.820 0.093 0.000 2.498 36 A HA 0.245 4.576 4.320 0.018 0.000 0.239 36 A C -0.204 177.434 177.584 0.090 0.000 1.068 36 A CA -0.304 51.803 52.037 0.117 0.000 0.766 36 A CB 0.292 19.420 19.000 0.213 0.000 1.003 36 A HN 0.068 nan 8.150 nan 0.000 0.497 37 R N 1.021 121.564 120.500 0.073 0.000 2.428 37 R HA 0.585 4.936 4.340 0.018 0.000 0.294 37 R C -1.041 175.288 176.300 0.049 0.000 1.000 37 R CA -0.771 55.362 56.100 0.055 0.000 0.960 37 R CB 1.112 31.438 30.300 0.044 0.000 1.076 37 R HN 0.387 nan 8.270 nan 0.000 0.475 38 V N 1.538 121.478 119.914 0.042 0.000 2.531 38 V HA 0.631 4.762 4.120 0.018 0.000 0.301 38 V C -0.308 175.801 176.094 0.024 0.000 1.034 38 V CA -1.045 61.273 62.300 0.029 0.000 0.865 38 V CB 1.832 33.678 31.823 0.038 0.000 0.995 38 V HN 0.868 nan 8.190 nan 0.000 0.424 39 A N 5.543 128.370 122.820 0.012 0.000 2.318 39 A HA 0.840 5.171 4.320 0.018 0.000 0.324 39 A C -0.206 177.374 177.584 -0.007 0.000 1.170 39 A CA -0.708 51.338 52.037 0.015 0.000 0.810 39 A CB 0.901 19.916 19.000 0.025 0.000 1.198 39 A HN 0.814 nan 8.150 nan 0.000 0.484 40 R N 0.959 121.461 120.500 0.004 0.000 2.393 40 R HA 0.540 4.891 4.340 0.018 0.000 0.310 40 R C -0.688 175.605 176.300 -0.012 0.000 0.968 40 R CA -0.848 55.244 56.100 -0.014 0.000 0.867 40 R CB 1.666 31.991 30.300 0.042 0.000 1.124 40 R HN 0.584 nan 8.270 nan 0.000 0.450 41 R N 2.224 122.682 120.500 -0.069 0.000 2.371 41 R HA 0.145 4.496 4.340 0.018 0.000 0.312 41 R C -1.147 175.105 176.300 -0.080 0.000 0.980 41 R CA -0.820 55.247 56.100 -0.056 0.000 0.867 41 R CB 0.761 31.020 30.300 -0.068 0.000 1.163 41 R HN 0.426 nan 8.270 nan 0.000 0.492 42 E N 3.106 123.302 120.200 -0.006 0.000 2.180 42 E HA 0.137 4.498 4.350 0.018 0.000 0.283 42 E C 0.218 176.815 176.600 -0.006 0.000 1.061 42 E CA -0.034 56.371 56.400 0.009 0.000 0.861 42 E CB 0.964 30.684 29.700 0.034 0.000 1.056 42 E HN 0.429 nan 8.360 nan 0.000 0.407 43 V N 1.737 121.631 119.914 -0.034 0.000 3.432 43 V HA 0.497 4.628 4.120 0.018 0.000 0.298 43 V C 0.972 177.064 176.094 -0.002 0.000 1.464 43 V CA 0.742 63.034 62.300 -0.013 0.000 1.046 43 V CB 0.732 32.530 31.823 -0.042 0.000 0.887 43 V HN 0.519 nan 8.190 nan 0.000 0.441 44 G N 0.847 109.642 108.800 -0.008 0.000 2.645 44 G HA2 0.101 4.072 3.960 0.018 0.000 0.207 44 G HA3 0.101 4.072 3.960 0.018 0.000 0.207 44 G C 1.539 176.442 174.900 0.006 0.000 1.145 44 G CA 0.120 45.213 45.100 -0.010 0.000 0.831 44 G HN 0.402 nan 8.290 nan 0.000 0.563 45 R N -0.635 119.869 120.500 0.006 0.000 2.297 45 R HA 0.326 4.677 4.340 0.018 0.000 0.197 45 R C -0.388 175.921 176.300 0.016 0.000 0.943 45 R CA 0.017 56.122 56.100 0.009 0.000 1.038 45 R CB 0.574 30.874 30.300 0.000 0.000 0.957 45 R HN 0.184 nan 8.270 nan 0.000 0.484 46 V N 2.275 122.202 119.914 0.021 0.000 2.789 46 V HA 0.300 4.431 4.120 0.018 0.000 0.311 46 V C -2.339 173.775 176.094 0.032 0.000 1.073 46 V CA -2.286 60.029 62.300 0.026 0.000 0.921 46 V CB 2.574 34.415 31.823 0.029 0.000 1.009 46 V HN -0.003 nan 8.190 nan 0.000 0.426 47 P HA 0.301 nan 4.420 nan 0.000 0.276 47 P C -1.104 176.223 177.300 0.046 0.000 1.235 47 P CA -0.245 62.876 63.100 0.035 0.000 0.772 47 P CB 1.089 32.806 31.700 0.029 0.000 0.871 48 L N 6.493 127.748 121.223 0.052 0.000 2.325 48 L HA 0.467 4.818 4.340 0.018 0.000 0.281 48 L C -2.098 174.799 176.870 0.045 0.000 1.004 48 L CA -2.139 52.742 54.840 0.068 0.000 0.823 48 L CB 1.346 43.468 42.059 0.105 0.000 1.236 48 L HN 0.284 nan 8.230 nan 0.000 0.415 49 P HA 0.219 nan 4.420 nan 0.000 0.268 49 P C -0.829 176.456 177.300 -0.024 0.000 1.205 49 P CA -0.367 62.740 63.100 0.012 0.000 0.771 49 P CB 0.864 32.578 31.700 0.022 0.000 0.858 50 A N 3.218 126.017 122.820 -0.036 0.000 2.332 50 A HA 0.266 4.597 4.320 0.018 0.000 0.258 50 A C 0.230 177.729 177.584 -0.142 0.000 1.087 50 A CA -0.623 51.368 52.037 -0.078 0.000 0.802 50 A CB 0.198 19.168 19.000 -0.050 0.000 1.042 50 A HN 0.417 nan 8.150 nan 0.000 0.489 51 V N 1.926 121.692 119.914 -0.248 0.000 2.599 51 V HA 0.271 4.402 4.120 0.018 0.000 0.300 51 V C 1.155 177.185 176.094 -0.106 0.000 1.034 51 V CA 0.929 62.993 62.300 -0.393 0.000 1.115 51 V CB 0.465 31.998 31.823 -0.484 0.000 0.934 51 V HN 1.168 nan 8.190 nan 0.000 0.485 52 T N 1.071 115.641 114.554 0.026 0.000 2.922 52 T HA 0.372 4.733 4.350 0.018 0.000 0.281 52 T C 0.939 175.731 174.700 0.153 0.000 1.005 52 T CA -0.322 61.830 62.100 0.086 0.000 0.982 52 T CB 1.427 70.353 68.868 0.096 0.000 1.158 52 T HN 0.631 nan 8.240 nan 0.000 0.566 53 E N -0.070 120.197 120.200 0.112 0.000 2.150 53 E HA -0.050 4.311 4.350 0.018 0.000 0.193 53 E C 2.225 178.908 176.600 0.139 0.000 0.985 53 E CA 0.956 57.423 56.400 0.112 0.000 0.814 53 E CB -0.502 29.237 29.700 0.066 0.000 0.752 53 E HN 0.732 nan 8.360 nan 0.000 0.466 54 A N 0.571 123.474 122.820 0.137 0.000 1.930 54 A HA -0.161 4.170 4.320 0.018 0.000 0.217 54 A C 1.967 179.655 177.584 0.174 0.000 1.175 54 A CA 1.143 53.258 52.037 0.130 0.000 0.627 54 A CB -0.828 18.237 19.000 0.108 0.000 0.815 54 A HN 0.536 nan 8.150 nan 0.000 0.443 55 F N 0.766 120.760 119.950 0.074 0.000 2.102 55 F HA -0.166 4.370 4.527 0.014 0.000 0.298 55 F C 2.136 178.020 175.800 0.140 0.000 1.105 55 F CA 2.006 60.059 58.000 0.087 0.000 1.239 55 F CB -0.172 38.875 39.000 0.078 0.000 0.991 55 F HN 0.035 nan 8.300 nan 0.000 0.474 56 V N 0.945 121.120 119.914 0.435 0.000 2.287 56 V HA -0.342 3.790 4.120 0.018 0.000 0.248 56 V C 2.798 179.059 176.094 0.280 0.000 1.053 56 V CA 1.845 64.393 62.300 0.413 0.000 1.027 56 V CB -1.716 30.283 31.823 0.293 0.000 0.646 56 V HN 0.521 nan 8.190 nan 0.000 0.447 57 A N -0.021 122.895 122.820 0.161 0.000 1.908 57 A HA -0.133 4.198 4.320 0.018 0.000 0.218 57 A C 2.395 180.039 177.584 0.100 0.000 1.181 57 A CA 2.310 54.411 52.037 0.107 0.000 0.627 57 A CB -0.744 18.299 19.000 0.071 0.000 0.818 57 A HN 0.591 nan 8.150 nan 0.000 0.445 58 A N -0.548 122.299 122.820 0.044 0.000 1.898 58 A HA 0.317 4.648 4.320 0.018 0.000 0.214 58 A C 2.444 179.965 177.584 -0.104 0.000 1.183 58 A CA 1.676 53.711 52.037 -0.003 0.000 0.622 58 A CB -0.844 18.113 19.000 -0.072 0.000 0.824 58 A HN 1.007 nan 8.150 nan 0.000 0.444 59 A N -1.501 121.156 122.820 -0.272 0.000 2.014 59 A HA 0.178 4.509 4.320 0.018 0.000 0.218 59 A C 1.294 178.594 177.584 -0.473 0.000 1.163 59 A CA 0.923 52.673 52.037 -0.479 0.000 0.652 59 A CB -0.483 18.043 19.000 -0.790 0.000 0.808 59 A HN 0.465 nan 8.150 nan 0.000 0.449 60 F N -0.893 119.056 119.950 -0.002 0.000 2.708 60 F HA 0.211 4.751 4.527 0.021 0.000 0.300 60 F C 0.763 176.610 175.800 0.079 0.000 1.118 60 F CA -0.729 57.307 58.000 0.060 0.000 1.307 60 F CB -0.001 39.042 39.000 0.072 0.000 0.986 60 F HN 0.204 nan 8.300 nan 0.000 0.522 61 H N 4.432 123.544 119.070 0.071 0.000 3.070 61 H HA 0.021 4.589 4.556 0.020 0.000 0.313 61 H C -1.429 173.928 175.328 0.048 0.000 0.997 61 H CA -1.204 54.871 56.048 0.045 0.000 1.438 61 H CB 1.307 31.063 29.762 -0.010 0.000 1.455 61 H HN 0.060 nan 8.280 nan 0.000 0.575 62 P HA -0.096 nan 4.420 nan 0.000 0.220 62 P C -0.383 177.040 177.300 0.205 0.000 1.148 62 P CA 1.139 64.346 63.100 0.178 0.000 0.803 62 P CB 0.505 32.259 31.700 0.091 0.000 0.782 63 Q N -0.044 119.990 119.800 0.390 0.000 3.122 63 Q HA 0.204 4.555 4.340 0.018 0.000 0.282 63 Q C -1.954 173.988 176.000 -0.098 0.000 0.947 63 Q CA -1.850 54.044 55.803 0.153 0.000 0.812 63 Q CB 1.353 30.177 28.738 0.142 0.000 1.333 63 Q HN 0.149 nan 8.270 nan 0.000 0.430 64 P HA -0.278 nan 4.420 nan 0.000 0.217 64 P C 1.069 178.205 177.300 -0.274 0.000 1.148 64 P CA 1.425 64.358 63.100 -0.278 0.000 0.828 64 P CB 0.283 31.890 31.700 -0.154 0.000 0.783 65 E N 0.812 120.905 120.200 -0.179 0.000 2.333 65 E HA -0.207 4.154 4.350 0.018 0.000 0.198 65 E C 1.310 177.819 176.600 -0.151 0.000 1.007 65 E CA 1.093 57.410 56.400 -0.138 0.000 0.845 65 E CB -0.772 28.874 29.700 -0.091 0.000 0.766 65 E HN 0.412 nan 8.360 nan 0.000 0.507 66 Q N 0.476 120.148 119.800 -0.214 0.000 2.280 66 Q HA 0.178 4.529 4.340 0.018 0.000 0.201 66 Q C 0.012 175.873 176.000 -0.231 0.000 0.890 66 Q CA -0.325 55.375 55.803 -0.171 0.000 0.947 66 Q CB 0.474 29.173 28.738 -0.065 0.000 1.081 66 Q HN 0.122 nan 8.270 nan 0.000 0.502 67 R N 1.674 121.961 120.500 -0.354 0.000 2.538 67 R HA 0.033 4.384 4.340 0.018 0.000 0.282 67 R C 0.582 176.821 176.300 -0.102 0.000 1.009 67 R CA 0.106 56.052 56.100 -0.257 0.000 1.063 67 R CB 0.390 30.546 30.300 -0.241 0.000 0.945 67 R HN 0.159 nan 8.270 nan 0.000 0.414 68 S N 2.369 118.049 115.700 -0.034 0.000 2.617 68 S HA 0.023 4.504 4.470 0.018 0.000 0.259 68 S C 1.274 175.863 174.600 -0.020 0.000 1.301 68 S CA -0.797 57.395 58.200 -0.013 0.000 0.984 68 S CB 0.583 63.792 63.200 0.015 0.000 0.954 68 S HN 0.451 nan 8.310 nan 0.000 0.572 69 L N 1.157 122.373 121.223 -0.012 0.000 2.046 69 L HA 0.058 4.409 4.340 0.018 0.000 0.208 69 L C 2.896 179.763 176.870 -0.003 0.000 1.077 69 L CA 2.112 56.945 54.840 -0.011 0.000 0.747 69 L CB -2.132 39.923 42.059 -0.007 0.000 0.896 69 L HN 0.973 nan 8.230 nan 0.000 0.432 70 A N -1.220 121.603 122.820 0.006 0.000 1.902 70 A HA -0.236 4.096 4.320 0.018 0.000 0.217 70 A C 2.303 179.896 177.584 0.015 0.000 1.181 70 A CA 1.923 53.969 52.037 0.014 0.000 0.623 70 A CB -0.435 18.577 19.000 0.020 0.000 0.818 70 A HN 0.411 nan 8.150 nan 0.000 0.443 71 M N -1.154 118.453 119.600 0.012 0.000 2.229 71 M HA -0.182 4.309 4.480 0.018 0.000 0.264 71 M C 2.346 178.635 176.300 -0.019 0.000 1.063 71 M CA 1.369 56.673 55.300 0.007 0.000 1.114 71 M CB -0.325 32.285 32.600 0.017 0.000 1.387 71 M HN 0.496 nan 8.290 nan 0.000 0.420 72 Q N -0.094 119.689 119.800 -0.028 0.000 2.167 72 Q HA -0.077 4.274 4.340 0.018 0.000 0.202 72 Q C 2.223 178.214 176.000 -0.015 0.000 0.970 72 Q CA 1.403 57.184 55.803 -0.037 0.000 0.855 72 Q CB -0.158 28.555 28.738 -0.041 0.000 0.911 72 Q HN 0.568 nan 8.270 nan 0.000 0.438 73 A N 1.403 124.223 122.820 0.001 0.000 1.930 73 A HA -0.205 4.126 4.320 0.018 0.000 0.217 73 A C 1.532 179.136 177.584 0.035 0.000 1.175 73 A CA 1.620 53.667 52.037 0.017 0.000 0.627 73 A CB -0.320 18.692 19.000 0.020 0.000 0.815 73 A HN 0.239 nan 8.150 nan 0.000 0.443 74 D N -0.175 120.248 120.400 0.039 0.000 2.218 74 D HA -0.066 4.585 4.640 0.018 0.000 0.204 74 D C 1.414 177.769 176.300 0.092 0.000 0.976 74 D CA 0.947 54.992 54.000 0.074 0.000 0.853 74 D CB -0.103 40.740 40.800 0.071 0.000 0.939 74 D HN 0.470 nan 8.370 nan 0.000 0.481 75 L N 0.009 121.246 121.223 0.024 0.000 2.693 75 L HA 0.278 4.629 4.340 0.018 0.000 0.235 75 L C 2.127 179.013 176.870 0.027 0.000 1.127 75 L CA -0.170 54.673 54.840 0.004 0.000 0.914 75 L CB 0.220 42.213 42.059 -0.110 0.000 1.193 75 L HN -0.124 nan 8.230 nan 0.000 0.502 76 A N 0.767 123.607 122.820 0.034 0.000 1.877 76 A HA -0.227 4.104 4.320 0.018 0.000 0.216 76 A C 2.159 179.770 177.584 0.046 0.000 1.186 76 A CA 1.701 53.755 52.037 0.028 0.000 0.620 76 A CB -0.458 18.558 19.000 0.026 0.000 0.822 76 A HN 0.333 nan 8.150 nan 0.000 0.443 77 L N -0.250 121.015 121.223 0.070 0.000 2.046 77 L HA -0.100 4.251 4.340 0.018 0.000 0.208 77 L C 2.569 179.490 176.870 0.085 0.000 1.077 77 L CA 2.556 57.443 54.840 0.080 0.000 0.747 77 L CB -0.862 41.251 42.059 0.089 0.000 0.896 77 L HN 0.347 nan 8.230 nan 0.000 0.432 78 S N -0.609 115.157 115.700 0.110 0.000 2.359 78 S HA -0.241 4.240 4.470 0.018 0.000 0.223 78 S C 1.733 176.362 174.600 0.048 0.000 1.039 78 S CA 1.754 60.020 58.200 0.109 0.000 1.042 78 S CB -0.492 62.827 63.200 0.198 0.000 0.915 78 S HN 0.624 nan 8.310 nan 0.000 0.439 79 D N 0.696 121.111 120.400 0.025 0.000 2.123 79 D HA -0.146 4.505 4.640 0.018 0.000 0.196 79 D C 2.065 178.372 176.300 0.012 0.000 0.992 79 D CA 1.186 55.182 54.000 -0.006 0.000 0.833 79 D CB -0.612 40.171 40.800 -0.028 0.000 0.954 79 D HN 0.609 nan 8.370 nan 0.000 0.455 80 Q N 0.114 119.935 119.800 0.034 0.000 2.084 80 Q HA -0.113 4.238 4.340 0.018 0.000 0.202 80 Q C 2.410 178.459 176.000 0.082 0.000 0.978 80 Q CA 0.848 56.682 55.803 0.052 0.000 0.844 80 Q CB -0.053 28.720 28.738 0.058 0.000 0.898 80 Q HN 0.283 nan 8.270 nan 0.000 0.426 81 L N 0.048 121.326 121.223 0.091 0.000 2.046 81 L HA -0.153 4.199 4.340 0.018 0.000 0.208 81 L C 2.617 179.547 176.870 0.101 0.000 1.077 81 L CA 1.168 56.085 54.840 0.128 0.000 0.747 81 L CB -0.786 41.322 42.059 0.082 0.000 0.896 81 L HN 0.278 nan 8.230 nan 0.000 0.432 82 V N -0.156 119.788 119.914 0.051 0.000 2.427 82 V HA -0.093 4.038 4.120 0.018 0.000 0.248 82 V C 2.279 178.475 176.094 0.169 0.000 1.051 82 V CA 1.993 64.348 62.300 0.092 0.000 1.048 82 V CB -0.835 31.034 31.823 0.077 0.000 0.666 82 V HN 0.407 nan 8.190 nan 0.000 0.456 83 G N -0.333 108.524 108.800 0.095 0.000 2.440 83 G HA2 -0.269 3.702 3.960 0.018 0.000 0.218 83 G HA3 -0.269 3.702 3.960 0.018 0.000 0.218 83 G C 1.413 176.403 174.900 0.149 0.000 1.154 83 G CA 1.032 46.186 45.100 0.090 0.000 0.767 83 G HN 0.637 nan 8.290 nan 0.000 0.552 84 E N -0.372 119.913 120.200 0.141 0.000 2.118 84 E HA -0.083 4.278 4.350 0.018 0.000 0.195 84 E C 2.463 179.159 176.600 0.161 0.000 0.992 84 E CA 0.402 56.887 56.400 0.142 0.000 0.804 84 E CB -0.130 29.662 29.700 0.154 0.000 0.741 84 E HN 0.212 nan 8.360 nan 0.000 0.458 85 L N -0.087 121.253 121.223 0.196 0.000 2.027 85 L HA -0.137 4.214 4.340 0.018 0.000 0.206 85 L C 2.154 179.097 176.870 0.121 0.000 1.074 85 L CA 1.586 56.525 54.840 0.165 0.000 0.745 85 L CB -0.902 41.250 42.059 0.155 0.000 0.898 85 L HN 0.136 nan 8.230 nan 0.000 0.433 86 F N 0.830 120.799 119.950 0.031 0.000 2.161 86 F HA -0.245 4.292 4.527 0.017 0.000 0.300 86 F C 2.083 177.893 175.800 0.017 0.000 1.089 86 F CA 1.557 59.567 58.000 0.017 0.000 1.282 86 F CB -0.181 38.823 39.000 0.007 0.000 1.010 86 F HN 0.229 nan 8.300 nan 0.000 0.485 87 D N -0.673 119.847 120.400 0.200 0.000 2.349 87 D HA 0.005 4.656 4.640 0.018 0.000 0.224 87 D C 0.888 177.229 176.300 0.068 0.000 1.029 87 D CA 0.462 54.534 54.000 0.121 0.000 0.879 87 D CB -0.239 40.623 40.800 0.102 0.000 0.906 87 D HN 0.196 nan 8.370 nan 0.000 0.528 88 S N -0.494 115.236 115.700 0.049 0.000 2.651 88 S HA 0.305 4.786 4.470 0.018 0.000 0.291 88 S C 0.492 175.085 174.600 -0.011 0.000 1.141 88 S CA -0.724 57.486 58.200 0.017 0.000 1.027 88 S CB 2.568 65.779 63.200 0.017 0.000 1.043 88 S HN -0.186 nan 8.310 nan 0.000 0.530 89 D N -0.008 120.380 120.400 -0.020 0.000 2.463 89 D HA 0.184 4.835 4.640 0.018 0.000 0.237 89 D C -0.083 176.191 176.300 -0.045 0.000 1.013 89 D CA 0.434 54.416 54.000 -0.029 0.000 0.910 89 D CB 0.204 40.994 40.800 -0.016 0.000 1.080 89 D HN 0.418 nan 8.370 nan 0.000 0.498 90 L N 1.512 122.699 121.223 -0.060 0.000 2.356 90 L HA 0.430 4.781 4.340 0.018 0.000 0.277 90 L C -1.492 175.327 176.870 -0.085 0.000 0.996 90 L CA -0.913 53.877 54.840 -0.083 0.000 0.822 90 L CB 1.982 43.967 42.059 -0.124 0.000 1.256 90 L HN -0.211 nan 8.230 nan 0.000 0.413 91 L N 6.371 127.544 121.223 -0.083 0.000 2.272 91 L HA 0.677 5.028 4.340 0.018 0.000 0.289 91 L C -1.208 175.573 176.870 -0.147 0.000 1.032 91 L CA -0.151 54.637 54.840 -0.087 0.000 0.810 91 L CB 1.569 43.610 42.059 -0.031 0.000 1.205 91 L HN 0.427 nan 8.230 nan 0.000 0.422 92 V N 7.089 126.892 119.914 -0.184 0.000 2.384 92 V HA 0.476 4.607 4.120 0.018 0.000 0.287 92 V C 0.090 176.021 176.094 -0.270 0.000 1.020 92 V CA -0.344 61.815 62.300 -0.236 0.000 0.850 92 V CB 1.304 32.995 31.823 -0.219 0.000 0.987 92 V HN 0.630 nan 8.190 nan 0.000 0.436 93 I N 4.572 124.995 120.570 -0.246 0.000 2.406 93 I HA 0.482 4.663 4.170 0.018 0.000 0.290 93 I C 0.159 176.167 176.117 -0.181 0.000 0.999 93 I CA -0.218 60.929 61.300 -0.254 0.000 1.124 93 I CB 2.209 40.078 38.000 -0.217 0.000 1.289 93 I HN 0.684 nan 8.210 nan 0.000 0.441 94 S N 3.504 119.115 115.700 -0.148 0.000 2.475 94 S HA 0.798 5.279 4.470 0.018 0.000 0.298 94 S C -0.443 174.120 174.600 -0.061 0.000 1.119 94 S CA -0.589 57.582 58.200 -0.048 0.000 1.085 94 S CB 2.139 65.402 63.200 0.105 0.000 1.028 94 S HN 0.676 nan 8.310 nan 0.000 0.489 95 T N 2.714 117.226 114.554 -0.070 0.000 3.087 95 T HA 0.556 4.917 4.350 0.018 0.000 0.351 95 T C -3.233 171.391 174.700 -0.125 0.000 1.520 95 T CA -1.118 60.916 62.100 -0.109 0.000 1.111 95 T CB 1.704 70.513 68.868 -0.098 0.000 1.353 95 T HN 0.502 nan 8.240 nan 0.000 0.481 96 P HA 0.340 nan 4.420 nan 0.000 0.277 96 P C -0.792 176.398 177.300 -0.184 0.000 1.271 96 P CA -0.758 62.227 63.100 -0.192 0.000 0.795 96 P CB 0.566 32.079 31.700 -0.311 0.000 1.101 97 M N 1.540 121.081 119.600 -0.099 0.000 2.080 97 M HA 0.300 4.791 4.480 0.018 0.000 0.350 97 M C -1.594 174.734 176.300 0.045 0.000 1.173 97 M CA -0.463 54.778 55.300 -0.099 0.000 1.052 97 M CB 0.141 32.616 32.600 -0.208 0.000 1.577 97 M HN 0.169 nan 8.290 nan 0.000 0.455 98 Y N 4.573 124.774 120.300 -0.166 0.000 2.334 98 Y HA 0.332 4.893 4.550 0.019 0.000 0.336 98 Y C 0.253 176.015 175.900 -0.230 0.000 0.960 98 Y CA -1.032 56.960 58.100 -0.180 0.000 1.164 98 Y CB 0.871 39.262 38.460 -0.116 0.000 1.155 98 Y HN 0.796 nan 8.280 nan 0.000 0.478 99 N N 4.688 123.242 118.700 -0.244 0.000 2.705 99 N HA -0.273 4.478 4.740 0.018 0.000 0.255 99 N C -0.207 175.147 175.510 -0.260 0.000 1.008 99 N CA 1.355 54.172 53.050 -0.390 0.000 0.742 99 N CB -1.269 37.117 38.487 -0.168 0.000 0.906 99 N HN 0.792 nan 8.380 nan 0.000 0.541 100 F N -3.554 116.363 119.950 -0.055 0.000 2.871 100 F HA -0.305 4.234 4.527 0.018 0.000 0.326 100 F C 1.159 176.953 175.800 -0.009 0.000 0.675 100 F CA 1.207 59.171 58.000 -0.060 0.000 1.188 100 F CB -2.057 36.974 39.000 0.052 0.000 1.567 100 F HN 0.375 nan 8.300 nan 0.000 0.325 101 S N -1.447 114.288 115.700 0.058 0.000 3.642 101 S HA 0.879 5.360 4.470 0.018 0.000 0.312 101 S C -0.524 174.074 174.600 -0.002 0.000 1.117 101 S CA 0.016 58.236 58.200 0.033 0.000 1.104 101 S CB 1.005 64.178 63.200 -0.045 0.000 1.397 101 S HN 0.735 nan 8.310 nan 0.000 0.756 102 V N 0.405 120.303 119.914 -0.026 0.000 3.019 102 V HA 0.800 4.931 4.120 0.018 0.000 0.317 102 V C -2.917 173.144 176.094 -0.055 0.000 1.094 102 V CA -2.467 59.809 62.300 -0.040 0.000 1.000 102 V CB 0.461 32.314 31.823 0.050 0.000 1.060 102 V HN 0.664 nan 8.190 nan 0.000 0.443 103 P HA 0.154 nan 4.420 nan 0.000 0.268 103 P C 1.033 178.333 177.300 -0.000 0.000 1.208 103 P CA 0.497 63.557 63.100 -0.066 0.000 0.777 103 P CB 0.668 32.203 31.700 -0.275 0.000 0.875 104 S N 0.966 116.690 115.700 0.041 0.000 2.419 104 S HA -0.135 4.346 4.470 0.018 0.000 0.235 104 S C 2.105 176.725 174.600 0.033 0.000 1.019 104 S CA 1.312 59.524 58.200 0.019 0.000 0.982 104 S CB -1.556 61.654 63.200 0.016 0.000 0.789 104 S HN 0.582 nan 8.310 nan 0.000 0.490 105 G N 1.470 110.294 108.800 0.039 0.000 2.408 105 G HA2 -0.050 3.921 3.960 0.018 0.000 0.217 105 G HA3 -0.050 3.921 3.960 0.018 0.000 0.217 105 G C 1.320 176.284 174.900 0.107 0.000 1.150 105 G CA 0.836 45.972 45.100 0.060 0.000 0.776 105 G HN 0.476 nan 8.290 nan 0.000 0.542 106 L N 0.754 122.031 121.223 0.090 0.000 2.109 106 L HA 0.175 4.526 4.340 0.018 0.000 0.207 106 L C 2.577 179.625 176.870 0.296 0.000 1.086 106 L CA 2.056 56.998 54.840 0.170 0.000 0.760 106 L CB -0.534 41.588 42.059 0.105 0.000 0.910 106 L HN 0.209 nan 8.230 nan 0.000 0.437 107 K N 0.010 120.523 120.400 0.189 0.000 2.097 107 K HA -0.059 4.272 4.320 0.018 0.000 0.206 107 K C 1.968 178.669 176.600 0.169 0.000 1.049 107 K CA 1.547 57.939 56.287 0.175 0.000 0.933 107 K CB -0.448 32.023 32.500 -0.050 0.000 0.717 107 K HN 0.359 nan 8.250 nan 0.000 0.442 108 A N -0.344 122.550 122.820 0.123 0.000 1.969 108 A HA -0.120 4.211 4.320 0.018 0.000 0.218 108 A C 2.064 179.727 177.584 0.131 0.000 1.169 108 A CA 1.339 53.424 52.037 0.081 0.000 0.635 108 A CB -1.039 17.994 19.000 0.054 0.000 0.810 108 A HN 0.679 nan 8.150 nan 0.000 0.445 109 W N 0.944 122.266 121.300 0.037 0.000 2.354 109 W HA -0.180 4.485 4.660 0.007 0.000 0.315 109 W C 1.737 178.294 176.519 0.063 0.000 1.206 109 W CA 1.822 59.193 57.345 0.043 0.000 1.290 109 W CB -0.195 29.290 29.460 0.041 0.000 1.152 109 W HN 0.230 nan 8.180 nan 0.000 0.489 110 I N 1.045 121.734 120.570 0.199 0.000 2.194 110 I HA -0.318 3.863 4.170 0.018 0.000 0.246 110 I C 1.781 177.868 176.117 -0.051 0.000 1.093 110 I CA 2.045 63.353 61.300 0.013 0.000 1.355 110 I CB -1.575 36.592 38.000 0.278 0.000 1.046 110 I HN 0.025 nan 8.210 nan 0.000 0.413 111 D N 0.331 120.736 120.400 0.009 0.000 2.218 111 D HA -0.162 4.489 4.640 0.018 0.000 0.204 111 D C 2.272 178.505 176.300 -0.112 0.000 0.976 111 D CA 0.848 54.821 54.000 -0.045 0.000 0.853 111 D CB -0.091 40.661 40.800 -0.081 0.000 0.939 111 D HN 0.377 nan 8.370 nan 0.000 0.481 112 Q N -0.217 119.495 119.800 -0.148 0.000 2.212 112 Q HA 0.015 4.366 4.340 0.018 0.000 0.199 112 Q C 2.282 178.250 176.000 -0.053 0.000 0.950 112 Q CA 0.464 56.221 55.803 -0.078 0.000 0.863 112 Q CB 0.165 28.852 28.738 -0.085 0.000 0.944 112 Q HN 0.497 nan 8.270 nan 0.000 0.465 113 I N -3.201 117.212 120.570 -0.261 0.000 3.427 113 I HA 0.072 4.253 4.170 0.018 0.000 0.288 113 I C 0.580 176.659 176.117 -0.063 0.000 1.249 113 I CA 0.111 61.248 61.300 -0.272 0.000 1.421 113 I CB 0.147 37.752 38.000 -0.659 0.000 1.086 113 I HN -0.330 nan 8.210 nan 0.000 0.448 114 V N 4.430 124.363 119.914 0.031 0.000 2.372 114 V HA 0.429 4.560 4.120 0.018 0.000 0.261 114 V C 0.073 176.388 176.094 0.368 0.000 1.055 114 V CA -0.215 62.211 62.300 0.210 0.000 0.930 114 V CB -0.337 31.570 31.823 0.139 0.000 1.031 114 V HN 0.291 nan 8.190 nan 0.000 0.479 115 R N 3.890 124.615 120.500 0.375 0.000 2.502 115 R HA 0.383 4.734 4.340 0.018 0.000 0.300 115 R C -0.885 175.294 176.300 -0.201 0.000 0.984 115 R CA -1.105 55.071 56.100 0.126 0.000 0.882 115 R CB 2.262 32.564 30.300 0.004 0.000 1.180 115 R HN 0.592 nan 8.270 nan 0.000 0.444 116 L N 2.393 123.313 121.223 -0.504 0.000 2.601 116 L HA 0.088 4.439 4.340 0.018 0.000 0.277 116 L C 1.228 177.815 176.870 -0.471 0.000 1.219 116 L CA 2.050 56.394 54.840 -0.827 0.000 0.915 116 L CB 0.249 41.987 42.059 -0.534 0.000 1.160 116 L HN 1.006 nan 8.230 nan 0.000 0.494 117 G N 2.647 111.183 108.800 -0.439 0.000 2.179 117 G HA2 -0.252 3.719 3.960 0.018 0.000 0.260 117 G HA3 -0.252 3.719 3.960 0.018 0.000 0.260 117 G C 0.497 175.295 174.900 -0.169 0.000 0.977 117 G CA 0.407 45.358 45.100 -0.249 0.000 0.641 117 G HN 0.729 nan 8.290 nan 0.000 0.533 118 V N -0.235 119.590 119.914 -0.150 0.000 3.029 118 V HA 0.194 4.325 4.120 0.018 0.000 0.230 118 V C 2.374 178.534 176.094 0.110 0.000 1.254 118 V CA 2.430 64.709 62.300 -0.036 0.000 1.276 118 V CB 0.311 32.098 31.823 -0.060 0.000 1.080 118 V HN 0.754 nan 8.190 nan 0.000 0.495 119 T N -1.401 113.220 114.554 0.111 0.000 2.985 119 T HA 0.355 4.716 4.350 0.018 0.000 0.254 119 T C -0.012 174.811 174.700 0.205 0.000 1.021 119 T CA 0.064 62.272 62.100 0.180 0.000 0.957 119 T CB 0.074 69.053 68.868 0.185 0.000 1.047 119 T HN 0.426 nan 8.240 nan 0.000 0.511 120 F N -0.775 119.179 119.950 0.007 0.000 2.668 120 F HA 0.857 5.394 4.527 0.017 0.000 0.309 120 F C -1.889 173.942 175.800 0.052 0.000 1.117 120 F CA -1.203 56.770 58.000 -0.044 0.000 0.951 120 F CB 1.285 40.183 39.000 -0.171 0.000 1.323 120 F HN -0.221 nan 8.300 nan 0.000 0.451 121 D N 0.936 121.354 120.400 0.030 0.000 2.566 121 D HA 0.613 5.264 4.640 0.018 0.000 0.254 121 D C -1.628 174.847 176.300 0.291 0.000 1.090 121 D CA -0.109 53.873 54.000 -0.031 0.000 1.034 121 D CB 2.872 43.617 40.800 -0.092 0.000 1.434 121 D HN 0.601 nan 8.370 nan 0.000 0.509 122 F N -0.962 119.031 119.950 0.071 0.000 2.626 122 F HA 0.765 5.303 4.527 0.017 0.000 0.311 122 F C -1.537 174.239 175.800 -0.041 0.000 1.088 122 F CA -0.678 57.335 58.000 0.021 0.000 0.949 122 F CB 1.021 40.029 39.000 0.014 0.000 1.322 122 F HN 0.143 nan 8.300 nan 0.000 0.461 131 Y N 1.042 121.472 120.300 0.215 0.000 2.360 131 Y HA 0.593 5.154 4.550 0.018 0.000 0.337 131 Y C 0.277 176.208 175.900 0.053 0.000 1.039 131 Y CA -0.743 57.485 58.100 0.213 0.000 1.109 131 Y CB 1.373 40.001 38.460 0.280 0.000 1.201 131 Y HN 0.389 nan 8.280 nan 0.000 0.458 132 R N 2.630 123.226 120.500 0.160 0.000 2.854 132 R HA 0.674 5.025 4.340 0.018 0.000 0.271 132 R C -3.225 173.055 176.300 -0.032 0.000 0.996 132 R CA -2.340 53.780 56.100 0.034 0.000 0.961 132 R CB 1.645 31.961 30.300 0.027 0.000 1.182 132 R HN 0.278 nan 8.270 nan 0.000 0.479 133 P HA 0.247 nan 4.420 nan 0.000 0.287 133 P C -0.167 177.115 177.300 -0.030 0.000 1.270 133 P CA -0.649 62.401 63.100 -0.084 0.000 0.844 133 P CB 1.423 33.064 31.700 -0.098 0.000 1.068 134 L N 0.566 121.782 121.223 -0.011 0.000 2.701 134 L HA 0.272 4.623 4.340 0.018 0.000 0.238 134 L C 0.715 177.549 176.870 -0.059 0.000 1.106 134 L CA 0.099 54.939 54.840 0.000 0.000 0.898 134 L CB 0.077 42.169 42.059 0.055 0.000 1.188 134 L HN 0.207 nan 8.230 nan 0.000 0.508 135 L N 1.361 122.516 121.223 -0.114 0.000 2.275 135 L HA 0.429 4.780 4.340 0.018 0.000 0.288 135 L C -0.130 176.644 176.870 -0.160 0.000 1.046 135 L CA -0.177 54.526 54.840 -0.229 0.000 0.805 135 L CB 1.031 42.945 42.059 -0.242 0.000 1.193 135 L HN 0.110 nan 8.230 nan 0.000 0.426 136 R N 1.766 122.165 120.500 -0.169 0.000 2.807 136 R HA 0.546 4.897 4.340 0.018 0.000 0.276 136 R C 0.474 176.713 176.300 -0.102 0.000 0.979 136 R CA -0.375 55.662 56.100 -0.105 0.000 0.928 136 R CB 1.890 32.148 30.300 -0.071 0.000 1.191 136 R HN 0.811 nan 8.270 nan 0.000 0.471 137 G N 1.253 110.011 108.800 -0.069 0.000 2.143 137 G HA2 -0.264 3.707 3.960 0.018 0.000 0.249 137 G HA3 -0.264 3.707 3.960 0.018 0.000 0.249 137 G C -0.175 174.691 174.900 -0.056 0.000 0.981 137 G CA 0.207 45.275 45.100 -0.054 0.000 0.665 137 G HN 0.438 nan 8.290 nan 0.000 0.528 138 K N 0.201 120.560 120.400 -0.068 0.000 2.156 138 K HA 0.725 5.056 4.320 0.018 0.000 0.250 138 K C 0.410 176.979 176.600 -0.051 0.000 0.955 138 K CA -0.808 55.441 56.287 -0.063 0.000 0.855 138 K CB 1.731 34.184 32.500 -0.079 0.000 1.101 138 K HN 0.496 nan 8.250 nan 0.000 0.434 139 R N -0.110 120.361 120.500 -0.049 0.000 2.888 139 R HA 0.810 5.161 4.340 0.018 0.000 0.266 139 R C -1.120 175.141 176.300 -0.065 0.000 1.020 139 R CA -1.220 54.850 56.100 -0.050 0.000 0.963 139 R CB 1.692 31.969 30.300 -0.039 0.000 1.197 139 R HN 0.607 nan 8.270 nan 0.000 0.481 140 A N 1.339 124.114 122.820 -0.074 0.000 2.435 140 A HA 0.662 4.993 4.320 0.018 0.000 0.304 140 A C -1.682 175.825 177.584 -0.129 0.000 1.064 140 A CA -0.787 51.192 52.037 -0.097 0.000 0.727 140 A CB 1.860 20.814 19.000 -0.076 0.000 1.284 140 A HN 0.572 nan 8.150 nan 0.000 0.415 141 L N 2.301 123.413 121.223 -0.185 0.000 2.356 141 L HA 0.771 5.122 4.340 0.018 0.000 0.277 141 L C -1.403 175.336 176.870 -0.218 0.000 0.996 141 L CA -0.265 54.431 54.840 -0.240 0.000 0.822 141 L CB 1.159 42.963 42.059 -0.426 0.000 1.256 141 L HN 0.575 nan 8.230 nan 0.000 0.413 142 I N 5.858 126.328 120.570 -0.167 0.000 2.355 142 I HA 0.415 4.596 4.170 0.018 0.000 0.288 142 I C -0.807 175.238 176.117 -0.119 0.000 0.999 142 I CA -0.861 60.359 61.300 -0.133 0.000 1.163 142 I CB 1.874 39.819 38.000 -0.091 0.000 1.316 142 I HN 0.299 nan 8.210 nan 0.000 0.454 143 V N 5.018 124.862 119.914 -0.116 0.000 2.347 143 V HA 0.410 4.541 4.120 0.018 0.000 0.280 143 V C 0.129 176.192 176.094 -0.052 0.000 1.021 143 V CA -0.315 61.938 62.300 -0.079 0.000 0.847 143 V CB 1.315 33.095 31.823 -0.072 0.000 0.990 143 V HN 0.762 nan 8.190 nan 0.000 0.444 144 T N 3.248 117.781 114.554 -0.036 0.000 2.893 144 T HA 0.612 4.973 4.350 0.018 0.000 0.291 144 T C -0.717 173.975 174.700 -0.014 0.000 1.028 144 T CA -0.342 61.740 62.100 -0.031 0.000 0.995 144 T CB 1.808 70.659 68.868 -0.027 0.000 1.051 144 T HN 0.695 nan 8.240 nan 0.000 0.470 145 S N 2.747 118.434 115.700 -0.021 0.000 2.532 145 S HA 0.730 5.211 4.470 0.018 0.000 0.299 145 S C -1.033 173.565 174.600 -0.003 0.000 1.105 145 S CA -0.811 57.388 58.200 -0.001 0.000 1.018 145 S CB 0.573 63.771 63.200 -0.003 0.000 1.021 145 S HN 0.749 nan 8.310 nan 0.000 0.483 146 R N 2.158 122.674 120.500 0.026 0.000 2.750 146 R HA 0.505 4.856 4.340 0.018 0.000 0.281 146 R C 1.085 177.429 176.300 0.073 0.000 0.972 146 R CA -0.944 55.172 56.100 0.026 0.000 0.912 146 R CB 1.270 31.596 30.300 0.045 0.000 1.187 146 R HN 0.688 nan 8.270 nan 0.000 0.464 147 G N 1.001 109.842 108.800 0.068 0.000 2.453 147 G HA2 -0.004 3.967 3.960 0.018 0.000 0.215 147 G HA3 -0.004 3.967 3.960 0.018 0.000 0.215 147 G C 0.647 175.635 174.900 0.147 0.000 1.147 147 G CA 0.615 45.766 45.100 0.086 0.000 0.802 147 G HN 0.605 nan 8.290 nan 0.000 0.535 148 G N -0.577 108.366 108.800 0.238 0.000 2.714 148 G HA2 0.515 4.486 3.960 0.018 0.000 0.197 148 G HA3 0.515 4.486 3.960 0.018 0.000 0.197 148 G C -0.416 174.710 174.900 0.376 0.000 1.449 148 G CA -0.030 45.271 45.100 0.334 0.000 1.065 148 G HN 0.608 nan 8.290 nan 0.000 0.575 149 H N -3.306 115.865 119.070 0.168 0.000 3.037 149 H HA 0.435 5.002 4.556 0.018 0.000 0.355 149 H C 0.280 175.487 175.328 -0.201 0.000 1.263 149 H CA -0.098 55.980 56.048 0.051 0.000 1.129 149 H CB 1.201 30.972 29.762 0.015 0.000 1.861 149 H HN 1.846 nan 8.280 nan 0.000 0.546 150 G N 0.960 109.581 108.800 -0.299 0.000 2.137 150 G HA2 -0.287 3.684 3.960 0.018 0.000 0.237 150 G HA3 -0.287 3.684 3.960 0.018 0.000 0.237 150 G C -0.088 174.554 174.900 -0.430 0.000 1.002 150 G CA 0.444 45.296 45.100 -0.413 0.000 0.702 150 G HN 0.448 nan 8.290 nan 0.000 0.515 151 F N 1.031 120.955 119.950 -0.044 0.000 2.754 151 F HA 0.380 4.918 4.527 0.019 0.000 0.297 151 F C 2.174 177.967 175.800 -0.012 0.000 1.122 151 F CA 0.319 58.308 58.000 -0.019 0.000 1.400 151 F CB 0.123 39.134 39.000 0.019 0.000 1.117 151 F HN 0.358 nan 8.300 nan 0.000 0.587 152 G N 0.194 109.072 108.800 0.130 0.000 2.563 152 G HA2 0.331 4.302 3.960 0.018 0.000 0.283 152 G HA3 0.331 4.302 3.960 0.018 0.000 0.283 152 G C -2.545 172.378 174.900 0.039 0.000 1.309 152 G CA -1.277 43.871 45.100 0.080 0.000 1.022 152 G HN -0.158 nan 8.290 nan 0.000 0.501 153 P HA 0.191 nan 4.420 nan 0.000 0.264 153 P C 0.785 178.089 177.300 0.007 0.000 1.193 153 P CA 1.564 64.673 63.100 0.014 0.000 0.763 153 P CB 0.832 32.541 31.700 0.014 0.000 0.810 154 G N 2.163 110.962 108.800 -0.003 0.000 2.148 154 G HA2 -0.166 3.805 3.960 0.018 0.000 0.254 154 G HA3 -0.166 3.805 3.960 0.018 0.000 0.254 154 G C 0.586 175.474 174.900 -0.019 0.000 0.981 154 G CA -0.172 44.923 45.100 -0.009 0.000 0.670 154 G HN 0.879 nan 8.290 nan 0.000 0.528 155 G N -1.081 107.699 108.800 -0.033 0.000 2.476 155 G HA2 0.557 4.528 3.960 0.018 0.000 0.286 155 G HA3 0.557 4.528 3.960 0.018 0.000 0.286 155 G C 0.656 175.489 174.900 -0.111 0.000 1.177 155 G CA 0.533 45.591 45.100 -0.070 0.000 0.870 155 G HN 0.289 nan 8.290 nan 0.000 0.528 156 E N 0.215 120.327 120.200 -0.148 0.000 2.086 156 E HA -0.179 4.182 4.350 0.018 0.000 0.200 156 E C 1.254 177.725 176.600 -0.215 0.000 1.012 156 E CA 1.377 57.679 56.400 -0.164 0.000 0.812 156 E CB 0.146 29.729 29.700 -0.196 0.000 0.743 156 E HN 0.485 nan 8.360 nan 0.000 0.453 157 N N 0.105 118.593 118.700 -0.354 0.000 2.230 157 N HA -0.039 4.712 4.740 0.018 0.000 0.202 157 N C 1.105 176.507 175.510 -0.181 0.000 1.119 157 N CA 0.004 52.827 53.050 -0.378 0.000 0.851 157 N CB 0.363 38.363 38.487 -0.812 0.000 0.990 157 N HN 0.239 nan 8.380 nan 0.000 0.497 158 Q N 1.187 120.918 119.800 -0.115 0.000 2.224 158 Q HA -0.202 4.149 4.340 0.018 0.000 0.213 158 Q C 1.536 177.526 176.000 -0.017 0.000 0.998 158 Q CA 1.939 57.733 55.803 -0.015 0.000 0.895 158 Q CB 0.014 28.737 28.738 -0.025 0.000 0.926 158 Q HN 0.405 nan 8.270 nan 0.000 0.417 159 A N -0.317 122.472 122.820 -0.052 0.000 2.119 159 A HA -0.055 4.276 4.320 0.018 0.000 0.217 159 A C 1.705 179.216 177.584 -0.123 0.000 1.153 159 A CA 0.796 52.787 52.037 -0.077 0.000 0.692 159 A CB -0.215 18.755 19.000 -0.051 0.000 0.799 159 A HN 0.426 nan 8.150 nan 0.000 0.458 160 M N -0.226 119.341 119.600 -0.055 0.000 2.556 160 M HA 0.055 4.546 4.480 0.018 0.000 0.245 160 M C 0.477 176.792 176.300 0.024 0.000 1.128 160 M CA -0.011 55.264 55.300 -0.042 0.000 1.069 160 M CB -0.111 32.467 32.600 -0.036 0.000 1.469 160 M HN 0.232 nan 8.290 nan 0.000 0.494 161 N N 1.280 119.978 118.700 -0.003 0.000 2.402 161 N HA -0.009 4.742 4.740 0.018 0.000 0.259 161 N C -0.461 174.910 175.510 -0.231 0.000 1.167 161 N CA 0.542 53.588 53.050 -0.008 0.000 0.949 161 N CB 0.276 38.820 38.487 0.095 0.000 1.212 161 N HN 0.262 nan 8.380 nan 0.000 0.493 162 H N 1.778 120.920 119.070 0.119 0.000 2.475 162 H HA 0.292 4.859 4.556 0.018 0.000 0.276 162 H C 0.521 175.939 175.328 0.149 0.000 1.126 162 H CA -0.142 55.977 56.048 0.119 0.000 1.023 162 H CB 0.680 30.476 29.762 0.057 0.000 1.669 162 H HN 0.589 nan 8.280 nan 0.000 0.573 163 A N 1.218 124.155 122.820 0.195 0.000 2.383 163 A HA -0.044 4.287 4.320 0.018 0.000 0.225 163 A C 2.025 179.755 177.584 0.243 0.000 1.946 163 A CA 0.626 52.780 52.037 0.195 0.000 0.739 163 A CB -0.248 18.790 19.000 0.062 0.000 1.405 163 A HN 0.350 nan 8.150 nan 0.000 0.548 164 D N -0.098 120.375 120.400 0.121 0.000 2.178 164 D HA -0.106 4.545 4.640 0.018 0.000 0.201 164 D C -0.993 175.346 176.300 0.065 0.000 0.980 164 D CA 1.542 55.588 54.000 0.076 0.000 0.842 164 D CB -1.688 39.128 40.800 0.027 0.000 0.948 164 D HN 0.248 nan 8.370 nan 0.000 0.472 165 P HA -0.067 nan 4.420 nan 0.000 0.221 165 P C 1.262 178.628 177.300 0.111 0.000 1.150 165 P CA 0.721 63.863 63.100 0.069 0.000 0.800 165 P CB -0.357 31.377 31.700 0.056 0.000 0.787 166 W N 0.296 121.618 121.300 0.036 0.000 2.418 166 W HA -0.044 4.626 4.660 0.017 0.000 0.292 166 W C 1.720 178.256 176.519 0.027 0.000 1.213 166 W CA 0.950 58.322 57.345 0.044 0.000 1.283 166 W CB -0.941 28.559 29.460 0.067 0.000 1.119 166 W HN -0.243 nan 8.180 nan 0.000 0.542 167 L N 0.854 121.874 121.223 -0.339 0.000 2.042 167 L HA -0.240 4.111 4.340 0.018 0.000 0.210 167 L C 2.780 179.402 176.870 -0.414 0.000 1.076 167 L CA 1.780 56.269 54.840 -0.586 0.000 0.749 167 L CB -0.763 41.175 42.059 -0.202 0.000 0.893 167 L HN -0.014 nan 8.230 nan 0.000 0.432 168 R N -0.855 119.512 120.500 -0.222 0.000 2.091 168 R HA -0.150 4.201 4.340 0.018 0.000 0.238 168 R C 2.232 178.435 176.300 -0.160 0.000 1.136 168 R CA 1.959 57.972 56.100 -0.146 0.000 0.959 168 R CB -0.705 29.550 30.300 -0.074 0.000 0.856 168 R HN 0.368 nan 8.270 nan 0.000 0.437 169 T N 0.878 115.317 114.554 -0.192 0.000 2.684 169 T HA -0.164 4.197 4.350 0.018 0.000 0.267 169 T C 1.969 176.553 174.700 -0.195 0.000 1.036 169 T CA 1.538 63.547 62.100 -0.151 0.000 1.148 169 T CB -0.280 68.520 68.868 -0.113 0.000 0.863 169 T HN 0.399 nan 8.240 nan 0.000 0.436 170 A N 1.129 123.700 122.820 -0.415 0.000 1.873 170 A HA 0.071 4.402 4.320 0.018 0.000 0.215 170 A C 2.335 179.815 177.584 -0.172 0.000 1.186 170 A CA 1.091 52.915 52.037 -0.356 0.000 0.616 170 A CB -0.835 17.778 19.000 -0.646 0.000 0.823 170 A HN 0.463 nan 8.150 nan 0.000 0.442 171 L N -0.632 120.472 121.223 -0.198 0.000 2.083 171 L HA -0.118 4.233 4.340 0.018 0.000 0.209 171 L C 2.814 179.655 176.870 -0.047 0.000 1.083 171 L CA 1.022 55.806 54.840 -0.094 0.000 0.752 171 L CB -0.811 41.193 42.059 -0.091 0.000 0.899 171 L HN 0.495 nan 8.230 nan 0.000 0.433 172 G N -0.336 108.436 108.800 -0.047 0.000 2.418 172 G HA2 -0.331 3.640 3.960 0.018 0.000 0.217 172 G HA3 -0.331 3.640 3.960 0.018 0.000 0.217 172 G C 1.486 176.408 174.900 0.038 0.000 1.158 172 G CA 0.473 45.567 45.100 -0.009 0.000 0.771 172 G HN 0.279 nan 8.290 nan 0.000 0.545 173 F N 2.278 122.164 119.950 -0.106 0.000 2.161 173 F HA -0.071 4.466 4.527 0.017 0.000 0.300 173 F C 2.371 178.139 175.800 -0.054 0.000 1.089 173 F CA 1.498 59.435 58.000 -0.106 0.000 1.282 173 F CB -0.029 38.852 39.000 -0.200 0.000 1.010 173 F HN 0.266 nan 8.300 nan 0.000 0.485 174 I N -3.274 117.289 120.570 -0.012 0.000 3.793 174 I HA 0.427 4.608 4.170 0.018 0.000 0.315 174 I C 1.528 177.610 176.117 -0.059 0.000 1.275 174 I CA 0.835 62.110 61.300 -0.042 0.000 1.214 174 I CB -0.294 37.728 38.000 0.038 0.000 1.018 174 I HN 0.209 nan 8.210 nan 0.000 0.439 175 G N 2.119 110.883 108.800 -0.060 0.000 2.255 175 G HA2 -0.141 3.830 3.960 0.018 0.000 0.196 175 G HA3 -0.141 3.830 3.960 0.018 0.000 0.196 175 G C 0.094 174.961 174.900 -0.054 0.000 0.998 175 G CA -0.225 44.838 45.100 -0.061 0.000 0.656 175 G HN 0.340 nan 8.290 nan 0.000 0.490 176 I N 2.984 123.524 120.570 -0.049 0.000 2.260 176 I HA 0.292 4.473 4.170 0.018 0.000 0.297 176 I C 0.800 176.892 176.117 -0.042 0.000 1.143 176 I CA 0.220 61.491 61.300 -0.048 0.000 1.271 176 I CB 0.734 38.708 38.000 -0.044 0.000 1.461 176 I HN 0.294 nan 8.210 nan 0.000 0.530 177 D N 2.418 122.796 120.400 -0.037 0.000 2.398 177 D HA -0.024 4.627 4.640 0.018 0.000 0.210 177 D C 0.624 176.907 176.300 -0.028 0.000 1.094 177 D CA -0.125 53.857 54.000 -0.030 0.000 0.839 177 D CB 0.242 41.029 40.800 -0.022 0.000 0.963 177 D HN 0.329 nan 8.370 nan 0.000 0.506 178 E N 1.273 121.454 120.200 -0.031 0.000 2.028 178 E HA 0.399 4.760 4.350 0.018 0.000 0.266 178 E C -1.473 175.104 176.600 -0.038 0.000 0.962 178 E CA -0.700 55.683 56.400 -0.028 0.000 0.784 178 E CB 0.646 30.332 29.700 -0.022 0.000 1.114 178 E HN -0.023 nan 8.360 nan 0.000 0.414 179 V N 3.874 123.764 119.914 -0.039 0.000 2.656 179 V HA 0.537 4.668 4.120 0.018 0.000 0.307 179 V C -0.145 175.921 176.094 -0.048 0.000 1.051 179 V CA -0.810 61.459 62.300 -0.052 0.000 0.893 179 V CB 2.252 34.041 31.823 -0.055 0.000 0.999 179 V HN 0.667 nan 8.190 nan 0.000 0.426 180 T N 3.605 118.121 114.554 -0.063 0.000 2.829 180 T HA 0.636 4.997 4.350 0.018 0.000 0.280 180 T C -0.641 174.017 174.700 -0.070 0.000 0.999 180 T CA -0.406 61.659 62.100 -0.058 0.000 0.983 180 T CB 1.785 70.617 68.868 -0.059 0.000 0.968 180 T HN 0.364 nan 8.240 nan 0.000 0.446 181 V N 3.755 123.640 119.914 -0.048 0.000 2.409 181 V HA 0.496 4.627 4.120 0.018 0.000 0.291 181 V C -0.382 175.693 176.094 -0.033 0.000 1.020 181 V CA -0.721 61.553 62.300 -0.045 0.000 0.848 181 V CB 1.763 33.572 31.823 -0.024 0.000 0.990 181 V HN 0.697 nan 8.190 nan 0.000 0.430 182 V N 4.346 124.234 119.914 -0.043 0.000 2.384 182 V HA 0.840 4.971 4.120 0.018 0.000 0.287 182 V C 0.294 176.382 176.094 -0.009 0.000 1.020 182 V CA -0.364 61.923 62.300 -0.023 0.000 0.850 182 V CB 1.556 33.359 31.823 -0.033 0.000 0.987 182 V HN 0.983 nan 8.190 nan 0.000 0.436 183 A N 4.049 126.876 122.820 0.012 0.000 2.374 183 A HA 0.969 5.300 4.320 0.018 0.000 0.317 183 A C -0.233 177.373 177.584 0.038 0.000 1.094 183 A CA -0.472 51.581 52.037 0.026 0.000 0.765 183 A CB 1.753 20.779 19.000 0.043 0.000 1.268 183 A HN 1.307 nan 8.150 nan 0.000 0.438 184 A N 2.161 125.005 122.820 0.040 0.000 2.310 184 A HA 0.662 4.993 4.320 0.018 0.000 0.304 184 A C -0.196 177.428 177.584 0.067 0.000 1.231 184 A CA -0.456 51.610 52.037 0.048 0.000 0.799 184 A CB 0.468 19.490 19.000 0.036 0.000 1.162 184 A HN 0.830 nan 8.150 nan 0.000 0.486 185 E N 1.050 121.302 120.200 0.088 0.000 2.405 185 E HA 0.682 5.043 4.350 0.018 0.000 0.249 185 E C 0.650 177.315 176.600 0.109 0.000 1.028 185 E CA -0.310 56.165 56.400 0.126 0.000 0.897 185 E CB 1.148 30.953 29.700 0.174 0.000 1.262 185 E HN 1.390 nan 8.360 nan 0.000 0.442 200 E N 0.552 120.768 120.200 0.027 0.000 2.058 200 E HA -0.079 4.282 4.350 0.018 0.000 0.194 200 E C 2.066 178.686 176.600 0.033 0.000 0.997 200 E CA 1.739 58.156 56.400 0.029 0.000 0.801 200 E CB -0.046 29.670 29.700 0.028 0.000 0.746 200 E HN 0.369 nan 8.360 nan 0.000 0.450 201 A N 0.558 123.399 122.820 0.034 0.000 1.902 201 A HA -0.252 4.079 4.320 0.018 0.000 0.217 201 A C 2.073 179.685 177.584 0.046 0.000 1.181 201 A CA 1.757 53.816 52.037 0.036 0.000 0.623 201 A CB -0.566 18.453 19.000 0.032 0.000 0.818 201 A HN 0.318 nan 8.150 nan 0.000 0.443 202 E N -0.740 119.487 120.200 0.046 0.000 2.085 202 E HA -0.252 4.109 4.350 0.018 0.000 0.194 202 E C 2.165 178.801 176.600 0.061 0.000 0.994 202 E CA 1.445 57.879 56.400 0.056 0.000 0.801 202 E CB -0.075 29.652 29.700 0.045 0.000 0.743 202 E HN 0.548 nan 8.360 nan 0.000 0.453 203 Q N 0.028 119.858 119.800 0.049 0.000 2.079 203 Q HA -0.173 4.178 4.340 0.018 0.000 0.200 203 Q C 2.228 178.263 176.000 0.058 0.000 0.974 203 Q CA 1.508 57.340 55.803 0.048 0.000 0.840 203 Q CB -0.334 28.425 28.738 0.036 0.000 0.898 203 Q HN 0.241 nan 8.270 nan 0.000 0.430 204 R N 0.558 121.093 120.500 0.057 0.000 2.081 204 R HA -0.082 4.269 4.340 0.018 0.000 0.235 204 R C 2.281 178.638 176.300 0.095 0.000 1.131 204 R CA 0.998 57.136 56.100 0.063 0.000 0.960 204 R CB -0.361 29.967 30.300 0.046 0.000 0.856 204 R HN 0.178 nan 8.270 nan 0.000 0.436 205 L N 0.358 121.648 121.223 0.112 0.000 2.083 205 L HA -0.164 4.187 4.340 0.018 0.000 0.209 205 L C 2.371 179.391 176.870 0.251 0.000 1.083 205 L CA 1.136 56.096 54.840 0.199 0.000 0.752 205 L CB -0.350 41.824 42.059 0.191 0.000 0.899 205 L HN 0.274 nan 8.230 nan 0.000 0.433 206 L N -0.645 120.667 121.223 0.149 0.000 2.046 206 L HA -0.188 4.163 4.340 0.018 0.000 0.208 206 L C 2.854 179.782 176.870 0.097 0.000 1.077 206 L CA 1.172 56.074 54.840 0.103 0.000 0.747 206 L CB -0.699 41.398 42.059 0.063 0.000 0.896 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 A N -0.041 122.837 122.820 0.096 0.000 1.902 207 A HA -0.168 4.163 4.320 0.018 0.000 0.217 207 A C 2.259 179.915 177.584 0.121 0.000 1.181 207 A CA 1.444 53.532 52.037 0.085 0.000 0.623 207 A CB -0.687 18.355 19.000 0.070 0.000 0.818 207 A HN 0.360 nan 8.150 nan 0.000 0.443 208 L N -0.932 120.398 121.223 0.178 0.000 2.093 208 L HA -0.166 4.185 4.340 0.018 0.000 0.208 208 L C 3.055 180.128 176.870 0.338 0.000 1.085 208 L CA 0.924 55.913 54.840 0.248 0.000 0.755 208 L CB -0.442 41.783 42.059 0.277 0.000 0.904 208 L HN 0.445 nan 8.230 nan 0.000 0.435 209 A N 0.207 123.202 122.820 0.291 0.000 1.969 209 A HA -0.187 4.144 4.320 0.018 0.000 0.218 209 A C 2.318 179.965 177.584 0.105 0.000 1.169 209 A CA 1.315 53.413 52.037 0.101 0.000 0.635 209 A CB -0.391 18.518 19.000 -0.151 0.000 0.810 209 A HN 0.345 nan 8.150 nan 0.000 0.445 210 R N 0.105 120.651 120.500 0.076 0.000 2.148 210 R HA -0.039 4.312 4.340 0.018 0.000 0.223 210 R C 1.643 177.982 176.300 0.064 0.000 1.088 210 R CA 1.380 57.497 56.100 0.028 0.000 0.985 210 R CB -0.135 30.172 30.300 0.011 0.000 0.880 210 R HN 0.627 nan 8.270 nan 0.000 0.451 211 S N -1.246 114.526 115.700 0.119 0.000 2.650 211 S HA 0.442 4.923 4.470 0.018 0.000 0.240 211 S C 0.320 175.015 174.600 0.159 0.000 1.007 211 S CA -0.533 57.736 58.200 0.116 0.000 0.984 211 S CB 0.869 64.123 63.200 0.089 0.000 0.910 211 S HN 0.217 nan 8.310 nan 0.000 0.509 212 A N 0.000 122.965 122.820 0.241 0.000 2.254 212 A HA 0.000 4.331 4.320 0.018 0.000 0.244 212 A CA 0.000 52.196 52.037 0.265 0.000 0.836 212 A CB 0.000 19.227 19.000 0.379 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486