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 1j2r_1_A DATA FIRST_RESID 12 DATA SEQUENCE MLELNAKTTA LVVIDLQEGI LPFAGGPHTA DEVVNRAGKL AAKFRASGQP DATA SEQUENCE VFLVRVGWSA DYAEALKQPV DAPSPAKVLP ENWWQHPAAL GTTDSDIEII DATA SEQUENCE KRQWGAFYGT DLELQLRRRG IDTIVLCGIS TNIGVESTAR NAWELGFNLV DATA SEQUENCE IAEDACSAAS AEQHNNSINH IYPRIARVRS VEEILNAL 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.305 176.300 0.008 0.000 1.140 12 M CA 0.000 55.304 55.300 0.006 0.000 0.988 12 M CB 0.000 32.602 32.600 0.003 0.000 1.302 13 L N 3.859 125.088 121.223 0.009 0.000 2.490 13 L HA 0.249 4.590 4.340 0.001 0.000 0.274 13 L C -0.212 176.664 176.870 0.010 0.000 1.201 13 L CA 1.313 56.161 54.840 0.013 0.000 0.869 13 L CB 0.289 42.357 42.059 0.016 0.000 1.123 13 L HN 0.499 nan 8.230 nan 0.000 0.484 14 E N 5.388 125.596 120.200 0.013 0.000 2.222 14 E HA 0.535 4.886 4.350 0.001 0.000 0.267 14 E C -1.279 175.331 176.600 0.015 0.000 0.884 14 E CA -0.455 55.950 56.400 0.009 0.000 0.764 14 E CB 2.061 31.765 29.700 0.008 0.000 1.169 14 E HN 0.597 nan 8.360 nan 0.000 0.413 15 L N 2.054 123.281 121.223 0.006 0.000 2.370 15 L HA 0.454 4.794 4.340 0.001 0.000 0.266 15 L C -0.045 176.827 176.870 0.002 0.000 1.002 15 L CA -0.785 54.064 54.840 0.015 0.000 0.818 15 L CB 1.800 43.868 42.059 0.014 0.000 1.325 15 L HN 0.308 nan 8.230 nan 0.000 0.418 16 N N 1.479 120.190 118.700 0.019 0.000 2.482 16 N HA 0.239 4.980 4.740 0.001 0.000 0.242 16 N C 0.824 176.339 175.510 0.009 0.000 1.100 16 N CA -0.145 52.913 53.050 0.014 0.000 0.946 16 N CB 1.643 40.148 38.487 0.031 0.000 1.227 16 N HN 0.770 nan 8.380 nan 0.000 0.508 17 A N 3.083 125.884 122.820 -0.031 0.000 1.917 17 A HA -0.215 4.105 4.320 0.001 0.000 0.219 17 A C 2.037 179.615 177.584 -0.011 0.000 1.182 17 A CA 1.281 53.276 52.037 -0.070 0.000 0.633 17 A CB -0.059 18.866 19.000 -0.125 0.000 0.819 17 A HN 0.442 nan 8.150 nan 0.000 0.448 18 K N -0.209 120.195 120.400 0.007 0.000 2.283 18 K HA -0.075 4.245 4.320 0.001 0.000 0.202 18 K C 1.440 178.078 176.600 0.064 0.000 1.048 18 K CA 1.620 57.925 56.287 0.030 0.000 0.948 18 K CB -0.689 31.824 32.500 0.023 0.000 0.742 18 K HN 0.728 nan 8.250 nan 0.000 0.458 19 T N -2.056 112.545 114.554 0.077 0.000 3.215 19 T HA 0.183 4.534 4.350 0.001 0.000 0.271 19 T C 0.283 175.071 174.700 0.147 0.000 1.012 19 T CA -0.539 61.627 62.100 0.110 0.000 0.899 19 T CB 0.138 69.066 68.868 0.099 0.000 1.089 19 T HN -0.205 nan 8.240 nan 0.000 0.552 20 T N 2.247 116.899 114.554 0.163 0.000 2.829 20 T HA 0.785 5.136 4.350 0.001 0.000 0.280 20 T C -0.416 174.511 174.700 0.378 0.000 0.999 20 T CA -0.607 61.640 62.100 0.245 0.000 0.983 20 T CB 1.663 70.665 68.868 0.223 0.000 0.968 20 T HN 0.507 nan 8.240 nan 0.000 0.446 21 A N 2.280 125.302 122.820 0.336 0.000 2.423 21 A HA 0.866 5.187 4.320 0.001 0.000 0.304 21 A C -1.323 176.198 177.584 -0.106 0.000 1.104 21 A CA -0.753 51.430 52.037 0.244 0.000 0.757 21 A CB 1.242 20.431 19.000 0.315 0.000 1.313 21 A HN 0.702 nan 8.150 nan 0.000 0.423 22 L N 1.644 122.517 121.223 -0.583 0.000 2.282 22 L HA 0.685 5.026 4.340 0.001 0.000 0.288 22 L C -1.050 175.693 176.870 -0.211 0.000 1.033 22 L CA -0.179 54.219 54.840 -0.738 0.000 0.807 22 L CB 1.569 42.852 42.059 -1.294 0.000 1.209 22 L HN 0.372 nan 8.230 nan 0.000 0.423 23 V N 6.118 125.944 119.914 -0.148 0.000 2.407 23 V HA 0.432 4.552 4.120 0.001 0.000 0.291 23 V C -0.534 175.508 176.094 -0.086 0.000 1.018 23 V CA -0.651 61.605 62.300 -0.073 0.000 0.842 23 V CB 1.753 33.489 31.823 -0.145 0.000 0.996 23 V HN 0.503 nan 8.190 nan 0.000 0.426 24 V N 6.256 126.135 119.914 -0.058 0.000 2.328 24 V HA 0.426 4.546 4.120 0.001 0.000 0.278 24 V C -0.027 176.045 176.094 -0.036 0.000 1.021 24 V CA -0.492 61.775 62.300 -0.056 0.000 0.838 24 V CB 1.490 33.280 31.823 -0.056 0.000 0.999 24 V HN 0.584 nan 8.190 nan 0.000 0.447 25 I N 4.532 125.077 120.570 -0.040 0.000 2.301 25 I HA 0.325 4.495 4.170 0.001 0.000 0.292 25 I C 0.534 176.625 176.117 -0.044 0.000 1.046 25 I CA 0.145 61.423 61.300 -0.037 0.000 1.282 25 I CB 0.475 38.457 38.000 -0.029 0.000 1.409 25 I HN 0.679 nan 8.210 nan 0.000 0.484 26 D N 4.445 124.815 120.400 -0.050 0.000 2.800 26 D HA -0.203 4.438 4.640 0.001 0.000 0.232 26 D C 0.100 176.336 176.300 -0.105 0.000 1.137 26 D CA 0.725 54.666 54.000 -0.097 0.000 0.718 26 D CB -1.163 39.566 40.800 -0.119 0.000 1.084 26 D HN 0.472 nan 8.370 nan 0.000 0.432 27 L N 0.911 122.100 121.223 -0.057 0.000 2.399 27 L HA 0.129 4.469 4.340 0.001 0.000 0.257 27 L C 1.046 177.890 176.870 -0.044 0.000 1.236 27 L CA 0.060 54.871 54.840 -0.047 0.000 1.144 27 L CB -0.205 41.841 42.059 -0.021 0.000 1.379 27 L HN 0.120 nan 8.230 nan 0.000 0.414 28 Q N -0.239 119.477 119.800 -0.140 0.000 2.423 28 Q HA 0.345 4.686 4.340 0.001 0.000 0.278 28 Q C -0.224 175.627 176.000 -0.249 0.000 1.097 28 Q CA -0.938 54.742 55.803 -0.205 0.000 0.809 28 Q CB 1.953 30.486 28.738 -0.341 0.000 1.391 28 Q HN 0.109 nan 8.270 nan 0.000 0.428 29 E N 1.786 121.867 120.200 -0.198 0.000 2.153 29 E HA -0.132 4.219 4.350 0.001 0.000 0.194 29 E C 1.718 178.185 176.600 -0.223 0.000 0.988 29 E CA 1.641 57.951 56.400 -0.151 0.000 0.811 29 E CB -0.264 29.393 29.700 -0.071 0.000 0.746 29 E HN 0.952 nan 8.360 nan 0.000 0.466 30 G N 0.917 109.455 108.800 -0.437 0.000 2.448 30 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 30 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 30 G C 1.510 176.105 174.900 -0.509 0.000 1.127 30 G CA 0.240 44.997 45.100 -0.572 0.000 0.766 30 G HN 0.159 nan 8.290 nan 0.000 0.552 31 I N 0.450 120.739 120.570 -0.468 0.000 3.462 31 I HA 0.153 4.324 4.170 0.001 0.000 0.290 31 I C 2.553 178.691 176.117 0.035 0.000 1.236 31 I CA 0.250 61.490 61.300 -0.100 0.000 1.418 31 I CB -0.577 37.281 38.000 -0.237 0.000 1.102 31 I HN 0.159 nan 8.210 nan 0.000 0.441 32 L N 1.477 122.651 121.223 -0.083 0.000 2.081 32 L HA -0.178 4.163 4.340 0.001 0.000 0.212 32 L C -0.265 176.562 176.870 -0.072 0.000 1.080 32 L CA 1.757 56.562 54.840 -0.058 0.000 0.754 32 L CB -2.264 39.752 42.059 -0.071 0.000 0.893 32 L HN 0.191 nan 8.230 nan 0.000 0.433 33 P HA -0.159 nan 4.420 nan 0.000 0.221 33 P C 1.363 178.479 177.300 -0.306 0.000 1.145 33 P CA 1.362 64.298 63.100 -0.272 0.000 0.795 33 P CB -0.049 31.401 31.700 -0.415 0.000 0.775 34 F N -0.428 119.506 119.950 -0.027 0.000 2.558 34 F HA 0.099 4.627 4.527 0.001 0.000 0.298 34 F C 1.554 177.336 175.800 -0.030 0.000 1.119 34 F CA -0.164 57.824 58.000 -0.019 0.000 1.451 34 F CB -0.716 38.273 39.000 -0.019 0.000 1.091 34 F HN -0.202 nan 8.300 nan 0.000 0.563 35 A N 0.339 123.217 122.820 0.096 0.000 2.477 35 A HA 0.454 4.774 4.320 0.001 0.000 0.246 35 A C 1.339 178.929 177.584 0.011 0.000 1.078 35 A CA 0.580 52.642 52.037 0.041 0.000 0.770 35 A CB -0.032 18.975 19.000 0.012 0.000 1.011 35 A HN 0.433 nan 8.150 nan 0.000 0.494 36 G N 0.751 109.551 108.800 0.001 0.000 2.599 36 G HA2 0.540 4.501 3.960 0.001 0.000 0.196 36 G HA3 0.540 4.501 3.960 0.001 0.000 0.196 36 G C 0.462 175.334 174.900 -0.048 0.000 1.148 36 G CA 0.805 45.895 45.100 -0.016 0.000 0.809 36 G HN 1.883 nan 8.290 nan 0.000 0.764 37 G N -0.585 108.168 108.800 -0.078 0.000 2.325 37 G HA2 0.446 4.407 3.960 0.001 0.000 0.297 37 G HA3 0.446 4.407 3.960 0.001 0.000 0.297 37 G C -2.854 171.877 174.900 -0.282 0.000 1.448 37 G CA -0.035 44.971 45.100 -0.157 0.000 0.838 37 G HN -0.125 nan 8.290 nan 0.000 0.579 38 P HA 0.149 nan 4.420 nan 0.000 0.255 38 P C -0.237 176.688 177.300 -0.625 0.000 1.248 38 P CA 0.423 63.218 63.100 -0.508 0.000 0.807 38 P CB 0.151 31.515 31.700 -0.561 0.000 1.150 39 H N -0.024 118.921 119.070 -0.207 0.000 2.472 39 H HA 0.283 4.840 4.556 0.000 0.000 0.338 39 H C 0.750 176.016 175.328 -0.104 0.000 1.133 39 H CA -0.224 55.743 56.048 -0.136 0.000 1.216 39 H CB 1.471 31.148 29.762 -0.142 0.000 1.497 39 H HN -0.052 nan 8.280 nan 0.000 0.500 40 T N -1.467 113.107 114.554 0.032 0.000 2.828 40 T HA 0.332 4.683 4.350 0.001 0.000 0.290 40 T C 1.548 176.251 174.700 0.004 0.000 1.019 40 T CA -0.209 61.890 62.100 -0.001 0.000 1.031 40 T CB 1.142 70.005 68.868 -0.009 0.000 1.001 40 T HN 0.623 nan 8.240 nan 0.000 0.531 41 A N 1.257 124.071 122.820 -0.011 0.000 1.892 41 A HA -0.121 4.200 4.320 0.001 0.000 0.218 41 A C 2.044 179.618 177.584 -0.016 0.000 1.188 41 A CA 1.918 53.946 52.037 -0.015 0.000 0.631 41 A CB -1.111 17.874 19.000 -0.026 0.000 0.822 41 A HN 0.911 nan 8.150 nan 0.000 0.447 42 D N -0.473 119.918 120.400 -0.016 0.000 2.144 42 D HA -0.107 4.533 4.640 0.001 0.000 0.199 42 D C 1.947 178.240 176.300 -0.012 0.000 0.984 42 D CA 1.362 55.353 54.000 -0.015 0.000 0.834 42 D CB -0.381 40.410 40.800 -0.014 0.000 0.955 42 D HN 0.668 nan 8.370 nan 0.000 0.465 43 E N 0.140 120.337 120.200 -0.005 0.000 2.051 43 E HA -0.117 4.233 4.350 0.001 0.000 0.192 43 E C 2.260 178.846 176.600 -0.024 0.000 0.991 43 E CA 0.651 57.048 56.400 -0.005 0.000 0.799 43 E CB 0.090 29.802 29.700 0.021 0.000 0.748 43 E HN 0.064 nan 8.360 nan 0.000 0.449 44 V N 0.817 120.718 119.914 -0.022 0.000 2.343 44 V HA -0.225 3.896 4.120 0.001 0.000 0.247 44 V C 2.289 178.360 176.094 -0.037 0.000 1.051 44 V CA 1.259 63.534 62.300 -0.041 0.000 1.036 44 V CB -0.271 31.535 31.823 -0.027 0.000 0.654 44 V HN 0.139 nan 8.190 nan 0.000 0.451 45 V N 0.333 120.230 119.914 -0.028 0.000 2.307 45 V HA -0.225 3.895 4.120 0.001 0.000 0.245 45 V C 2.334 178.413 176.094 -0.024 0.000 1.045 45 V CA 2.050 64.335 62.300 -0.025 0.000 1.024 45 V CB -0.770 31.041 31.823 -0.020 0.000 0.651 45 V HN 0.567 nan 8.190 nan 0.000 0.449 46 N N 0.093 118.780 118.700 -0.022 0.000 2.120 46 N HA -0.141 4.599 4.740 0.001 0.000 0.188 46 N C 2.047 177.543 175.510 -0.023 0.000 1.024 46 N CA 1.395 54.434 53.050 -0.020 0.000 0.852 46 N CB -0.215 38.262 38.487 -0.016 0.000 1.003 46 N HN 0.469 nan 8.380 nan 0.000 0.424 47 R N 0.736 121.217 120.500 -0.032 0.000 2.075 47 R HA 0.019 4.359 4.340 0.001 0.000 0.232 47 R C 2.267 178.550 176.300 -0.029 0.000 1.126 47 R CA 1.234 57.313 56.100 -0.036 0.000 0.963 47 R CB -0.281 29.982 30.300 -0.061 0.000 0.858 47 R HN 0.161 nan 8.270 nan 0.000 0.435 48 A N 0.638 123.436 122.820 -0.036 0.000 1.933 48 A HA -0.094 4.227 4.320 0.001 0.000 0.218 48 A C 2.335 179.901 177.584 -0.029 0.000 1.175 48 A CA 1.768 53.782 52.037 -0.038 0.000 0.628 48 A CB -1.023 17.950 19.000 -0.046 0.000 0.814 48 A HN 0.485 nan 8.150 nan 0.000 0.444 49 G N -0.440 108.344 108.800 -0.025 0.000 2.408 49 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 49 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 49 G C 1.671 176.567 174.900 -0.006 0.000 1.150 49 G CA 0.988 46.075 45.100 -0.022 0.000 0.776 49 G HN 0.571 nan 8.290 nan 0.000 0.542 50 K N -0.141 120.259 120.400 -0.000 0.000 2.062 50 K HA 0.136 4.456 4.320 0.001 0.000 0.205 50 K C 2.492 179.118 176.600 0.043 0.000 1.051 50 K CA 0.466 56.760 56.287 0.013 0.000 0.941 50 K CB -0.271 32.232 32.500 0.004 0.000 0.719 50 K HN 0.253 nan 8.250 nan 0.000 0.440 51 L N 0.737 121.993 121.223 0.055 0.000 2.012 51 L HA -0.224 4.116 4.340 0.001 0.000 0.210 51 L C 2.627 179.617 176.870 0.201 0.000 1.073 51 L CA 1.353 56.275 54.840 0.137 0.000 0.748 51 L CB -0.620 41.492 42.059 0.089 0.000 0.891 51 L HN 0.211 nan 8.230 nan 0.000 0.431 52 A N -0.182 122.682 122.820 0.073 0.000 1.933 52 A HA -0.155 4.166 4.320 0.001 0.000 0.218 52 A C 2.527 180.164 177.584 0.088 0.000 1.175 52 A CA 1.644 53.711 52.037 0.049 0.000 0.628 52 A CB -0.693 18.285 19.000 -0.035 0.000 0.814 52 A HN 0.415 nan 8.150 nan 0.000 0.444 53 A N -0.170 122.683 122.820 0.055 0.000 1.908 53 A HA -0.185 4.135 4.320 0.001 0.000 0.218 53 A C 2.084 179.695 177.584 0.046 0.000 1.181 53 A CA 2.376 54.434 52.037 0.034 0.000 0.627 53 A CB -0.409 18.599 19.000 0.014 0.000 0.818 53 A HN 0.453 nan 8.150 nan 0.000 0.445 54 K N -0.950 119.491 120.400 0.067 0.000 2.057 54 K HA -0.050 4.271 4.320 0.001 0.000 0.206 54 K C 1.476 178.065 176.600 -0.019 0.000 1.050 54 K CA 1.514 57.808 56.287 0.012 0.000 0.935 54 K CB -0.566 31.928 32.500 -0.009 0.000 0.715 54 K HN 0.370 nan 8.250 nan 0.000 0.439 55 F N 0.926 120.859 119.950 -0.028 0.000 2.134 55 F HA -0.099 4.428 4.527 0.000 0.000 0.299 55 F C 2.193 177.968 175.800 -0.041 0.000 1.097 55 F CA 1.525 59.506 58.000 -0.031 0.000 1.264 55 F CB -0.201 38.779 39.000 -0.033 0.000 1.001 55 F HN -0.013 nan 8.300 nan 0.000 0.479 56 R N -0.141 120.433 120.500 0.123 0.000 2.096 56 R HA -0.134 4.206 4.340 0.001 0.000 0.235 56 R C 2.347 178.652 176.300 0.007 0.000 1.127 56 R CA 1.247 57.370 56.100 0.039 0.000 0.968 56 R CB -0.827 29.480 30.300 0.012 0.000 0.861 56 R HN 0.281 nan 8.270 nan 0.000 0.440 57 A N 0.445 123.264 122.820 -0.003 0.000 2.067 57 A HA -0.063 4.258 4.320 0.001 0.000 0.219 57 A C 1.902 179.464 177.584 -0.036 0.000 1.158 57 A CA 1.271 53.295 52.037 -0.021 0.000 0.661 57 A CB -0.041 18.944 19.000 -0.026 0.000 0.801 57 A HN 0.196 nan 8.150 nan 0.000 0.452 58 S N -1.352 114.317 115.700 -0.053 0.000 2.593 58 S HA 0.350 4.821 4.470 0.001 0.000 0.217 58 S C 1.335 175.911 174.600 -0.040 0.000 0.966 58 S CA 0.591 58.747 58.200 -0.073 0.000 0.914 58 S CB 0.036 63.143 63.200 -0.155 0.000 0.776 58 S HN 1.569 nan 8.310 nan 0.000 0.523 59 G N 1.700 110.490 108.800 -0.016 0.000 2.198 59 G HA2 -0.207 3.754 3.960 0.001 0.000 0.260 59 G HA3 -0.207 3.754 3.960 0.001 0.000 0.260 59 G C -0.232 174.676 174.900 0.014 0.000 1.025 59 G CA -0.121 44.976 45.100 -0.005 0.000 0.769 59 G HN 0.381 nan 8.290 nan 0.000 0.507 60 Q N -0.481 119.349 119.800 0.051 0.000 2.301 60 Q HA 0.512 4.853 4.340 0.001 0.000 0.267 60 Q C -2.446 173.625 176.000 0.118 0.000 1.035 60 Q CA -1.958 53.915 55.803 0.117 0.000 0.856 60 Q CB 1.925 30.776 28.738 0.189 0.000 1.337 60 Q HN 0.186 nan 8.270 nan 0.000 0.450 61 P HA 0.120 nan 4.420 nan 0.000 0.271 61 P C -0.767 176.381 177.300 -0.254 0.000 1.216 61 P CA -0.130 62.850 63.100 -0.200 0.000 0.771 61 P CB 0.573 32.085 31.700 -0.314 0.000 0.864 62 V N 4.727 124.414 119.914 -0.378 0.000 2.378 62 V HA 0.340 4.461 4.120 0.001 0.000 0.288 62 V C -0.368 175.462 176.094 -0.441 0.000 1.016 62 V CA -0.327 61.773 62.300 -0.334 0.000 0.840 62 V CB 0.432 32.131 31.823 -0.206 0.000 0.994 62 V HN 0.352 nan 8.190 nan 0.000 0.431 63 F N 5.413 125.266 119.950 -0.161 0.000 2.361 63 F HA 0.524 5.051 4.527 0.001 0.000 0.364 63 F C 0.198 175.926 175.800 -0.119 0.000 1.120 63 F CA -0.493 57.428 58.000 -0.131 0.000 1.102 63 F CB 1.143 40.052 39.000 -0.151 0.000 1.183 63 F HN 0.218 nan 8.300 nan 0.000 0.476 64 L N 5.384 126.642 121.223 0.058 0.000 2.264 64 L HA 0.447 4.788 4.340 0.001 0.000 0.287 64 L C -0.565 176.366 176.870 0.102 0.000 1.039 64 L CA -0.770 54.103 54.840 0.054 0.000 0.829 64 L CB 0.788 42.859 42.059 0.020 0.000 1.211 64 L HN 0.291 nan 8.230 nan 0.000 0.427 65 V N 4.461 124.413 119.914 0.064 0.000 2.439 65 V HA 0.479 4.600 4.120 0.001 0.000 0.282 65 V C 0.252 176.375 176.094 0.048 0.000 1.039 65 V CA -0.499 61.826 62.300 0.042 0.000 0.913 65 V CB 1.525 33.337 31.823 -0.018 0.000 0.983 65 V HN 0.731 nan 8.190 nan 0.000 0.460 66 R N 2.495 123.043 120.500 0.079 0.000 2.795 66 R HA 0.804 5.144 4.340 0.001 0.000 0.275 66 R C -1.539 174.804 176.300 0.072 0.000 0.981 66 R CA -0.772 55.369 56.100 0.067 0.000 0.917 66 R CB 2.653 33.077 30.300 0.207 0.000 1.202 66 R HN 0.496 nan 8.270 nan 0.000 0.469 67 V N 0.895 120.731 119.914 -0.129 0.000 2.680 67 V HA 0.954 5.075 4.120 0.001 0.000 0.309 67 V C -0.407 175.296 176.094 -0.652 0.000 1.052 67 V CA 0.123 62.281 62.300 -0.238 0.000 0.908 67 V CB 1.712 33.450 31.823 -0.142 0.000 1.001 67 V HN 0.980 nan 8.190 nan 0.000 0.431 68 G N 4.675 112.870 108.800 -1.009 0.000 2.317 68 G HA2 0.343 4.304 3.960 0.001 0.000 0.293 68 G HA3 0.343 4.304 3.960 0.001 0.000 0.293 68 G C -2.059 172.020 174.900 -1.368 0.000 1.287 68 G CA -0.468 43.690 45.100 -1.570 0.000 0.850 68 G HN 0.792 nan 8.290 nan 0.000 0.515 69 W N -0.361 120.972 121.300 0.056 0.000 3.118 69 W HA 0.628 5.288 4.660 0.001 0.000 0.328 69 W C 0.089 176.562 176.519 -0.075 0.000 1.239 69 W CA -0.789 56.538 57.345 -0.029 0.000 1.176 69 W CB 1.658 30.962 29.460 -0.260 0.000 1.433 69 W HN 0.649 nan 8.180 nan 0.000 0.562 70 S N 0.716 116.498 115.700 0.138 0.000 2.608 70 S HA 0.258 4.729 4.470 0.001 0.000 0.261 70 S C 1.259 175.814 174.600 -0.075 0.000 1.314 70 S CA 0.248 58.477 58.200 0.049 0.000 0.992 70 S CB 1.149 64.382 63.200 0.055 0.000 0.935 70 S HN 0.556 nan 8.310 nan 0.000 0.564 71 A N 1.394 124.193 122.820 -0.035 0.000 1.978 71 A HA -0.182 4.139 4.320 0.001 0.000 0.220 71 A C 1.605 179.204 177.584 0.024 0.000 1.170 71 A CA 2.004 54.018 52.037 -0.037 0.000 0.636 71 A CB -0.811 18.199 19.000 0.017 0.000 0.810 71 A HN 0.884 nan 8.150 nan 0.000 0.448 72 D N -3.772 116.660 120.400 0.054 0.000 2.349 72 D HA -0.069 4.572 4.640 0.001 0.000 0.224 72 D C 0.240 176.664 176.300 0.207 0.000 1.029 72 D CA 0.165 54.235 54.000 0.117 0.000 0.879 72 D CB -0.705 40.144 40.800 0.081 0.000 0.906 72 D HN 0.488 nan 8.370 nan 0.000 0.528 73 Y N -1.056 119.284 120.300 0.066 0.000 4.409 73 Y HA -0.337 4.213 4.550 0.001 0.000 0.228 73 Y C 1.912 177.841 175.900 0.049 0.000 1.108 73 Y CA 0.165 58.289 58.100 0.040 0.000 1.955 73 Y CB -1.904 36.500 38.460 -0.093 0.000 1.615 73 Y HN 0.234 nan 8.280 nan 0.000 0.665 74 A N -0.129 122.797 122.820 0.177 0.000 1.972 74 A HA -0.178 4.143 4.320 0.001 0.000 0.219 74 A C 1.821 179.503 177.584 0.163 0.000 1.169 74 A CA 1.899 54.019 52.037 0.138 0.000 0.635 74 A CB -0.255 18.807 19.000 0.104 0.000 0.810 74 A HN 0.575 nan 8.150 nan 0.000 0.446 75 E N 0.017 120.362 120.200 0.240 0.000 2.489 75 E HA 0.395 4.745 4.350 0.001 0.000 0.193 75 E C 0.646 177.476 176.600 0.384 0.000 1.057 75 E CA 0.437 57.016 56.400 0.299 0.000 0.866 75 E CB -0.023 29.875 29.700 0.330 0.000 0.916 75 E HN 0.575 nan 8.360 nan 0.000 0.500 76 A N 0.719 123.693 122.820 0.257 0.000 2.302 76 A HA 0.436 4.756 4.320 0.001 0.000 0.285 76 A C -0.253 177.348 177.584 0.028 0.000 1.105 76 A CA -0.566 51.490 52.037 0.032 0.000 0.816 76 A CB 0.370 19.160 19.000 -0.348 0.000 1.067 76 A HN 0.204 nan 8.150 nan 0.000 0.489 77 L N 1.028 122.250 121.223 -0.002 0.000 2.367 77 L HA 0.259 4.600 4.340 0.001 0.000 0.275 77 L C 0.568 177.378 176.870 -0.100 0.000 1.129 77 L CA 0.093 54.910 54.840 -0.038 0.000 0.839 77 L CB 0.888 42.915 42.059 -0.053 0.000 1.133 77 L HN 0.811 nan 8.230 nan 0.000 0.453 78 K N 1.334 121.685 120.400 -0.082 0.000 2.469 78 K HA 0.162 4.482 4.320 0.001 0.000 0.204 78 K C -0.308 176.240 176.600 -0.086 0.000 1.047 78 K CA -0.264 55.963 56.287 -0.099 0.000 1.072 78 K CB 0.745 33.196 32.500 -0.082 0.000 0.863 78 K HN 0.464 nan 8.250 nan 0.000 0.530 79 Q N 2.059 121.810 119.800 -0.082 0.000 2.395 79 Q HA 0.078 4.419 4.340 0.001 0.000 0.271 79 Q C -2.127 173.827 176.000 -0.077 0.000 1.026 79 Q CA -1.150 54.608 55.803 -0.075 0.000 0.900 79 Q CB -0.180 28.509 28.738 -0.082 0.000 1.266 79 Q HN 0.033 nan 8.270 nan 0.000 0.430 80 P HA 0.042 nan 4.420 nan 0.000 0.268 80 P C -1.053 176.212 177.300 -0.058 0.000 1.204 80 P CA -0.063 63.002 63.100 -0.058 0.000 0.768 80 P CB 0.550 32.222 31.700 -0.047 0.000 0.842 81 V N -1.036 118.846 119.914 -0.053 0.000 3.159 81 V HA 0.382 4.502 4.120 0.001 0.000 0.308 81 V C 0.625 176.703 176.094 -0.027 0.000 1.190 81 V CA -0.682 61.592 62.300 -0.044 0.000 1.037 81 V CB 2.043 33.837 31.823 -0.049 0.000 1.060 81 V HN 0.230 nan 8.190 nan 0.000 0.437 82 D N 1.728 122.119 120.400 -0.015 0.000 2.178 82 D HA 0.126 4.766 4.640 0.001 0.000 0.202 82 D C 1.024 177.324 176.300 0.001 0.000 0.974 82 D CA 2.263 56.260 54.000 -0.006 0.000 0.841 82 D CB 0.164 40.965 40.800 0.002 0.000 0.953 82 D HN 1.006 nan 8.370 nan 0.000 0.478 83 A N 1.542 124.368 122.820 0.010 0.000 3.105 83 A HA 0.393 4.713 4.320 0.001 0.000 0.336 83 A C -2.313 175.282 177.584 0.020 0.000 1.042 83 A CA -1.019 51.031 52.037 0.022 0.000 0.851 83 A CB 0.373 19.399 19.000 0.043 0.000 1.068 83 A HN -0.074 nan 8.150 nan 0.000 0.477 84 P HA 0.323 nan 4.420 nan 0.000 0.274 84 P C -0.116 177.172 177.300 -0.019 0.000 1.231 84 P CA 0.065 63.149 63.100 -0.027 0.000 0.790 84 P CB 1.056 32.722 31.700 -0.056 0.000 0.951 85 S N 2.288 117.966 115.700 -0.037 0.000 2.525 85 S HA 0.398 4.868 4.470 0.001 0.000 0.278 85 S C -1.871 172.667 174.600 -0.104 0.000 1.234 85 S CA -0.756 57.424 58.200 -0.033 0.000 1.058 85 S CB -0.001 63.185 63.200 -0.023 0.000 0.983 85 S HN 0.468 nan 8.310 nan 0.000 0.495 86 P HA 0.233 nan 4.420 nan 0.000 0.271 86 P C -0.878 176.282 177.300 -0.233 0.000 1.216 86 P CA -0.404 62.622 63.100 -0.123 0.000 0.771 86 P CB 0.582 32.252 31.700 -0.049 0.000 0.864 87 A N 2.727 125.320 122.820 -0.378 0.000 3.077 87 A HA 0.143 4.463 4.320 0.001 0.000 0.255 87 A C 0.704 178.100 177.584 -0.313 0.000 1.728 87 A CA -0.146 51.458 52.037 -0.722 0.000 1.383 87 A CB -0.923 17.536 19.000 -0.902 0.000 1.097 87 A HN 0.442 nan 8.150 nan 0.000 0.634 88 K N 0.235 120.579 120.400 -0.094 0.000 2.126 88 K HA 0.367 4.687 4.320 0.001 0.000 0.257 88 K C 0.014 176.691 176.600 0.128 0.000 1.007 88 K CA -0.443 55.859 56.287 0.024 0.000 0.928 88 K CB 1.028 33.544 32.500 0.026 0.000 1.013 88 K HN 0.225 nan 8.250 nan 0.000 0.473 89 V N 5.413 125.383 119.914 0.093 0.000 2.617 89 V HA 0.058 4.178 4.120 0.001 0.000 0.304 89 V C -0.119 175.990 176.094 0.025 0.000 1.040 89 V CA 0.022 62.368 62.300 0.076 0.000 1.149 89 V CB -0.158 31.698 31.823 0.055 0.000 0.914 89 V HN 0.599 nan 8.190 nan 0.000 0.487 90 L N 9.714 130.903 121.223 -0.057 0.000 2.426 90 L HA 0.328 4.668 4.340 0.001 0.000 0.271 90 L C -1.582 175.300 176.870 0.020 0.000 1.169 90 L CA -1.456 53.288 54.840 -0.160 0.000 0.836 90 L CB 0.464 42.246 42.059 -0.461 0.000 1.112 90 L HN 0.575 nan 8.230 nan 0.000 0.465 91 P HA 0.021 nan 4.420 nan 0.000 0.269 91 P C -0.059 177.351 177.300 0.183 0.000 1.215 91 P CA -0.206 62.989 63.100 0.158 0.000 0.780 91 P CB 0.733 32.551 31.700 0.198 0.000 0.898 92 E N 1.114 121.398 120.200 0.141 0.000 2.268 92 E HA -0.166 4.184 4.350 0.001 0.000 0.195 92 E C 1.185 177.890 176.600 0.175 0.000 0.995 92 E CA 0.972 57.460 56.400 0.147 0.000 0.836 92 E CB -0.206 29.554 29.700 0.101 0.000 0.763 92 E HN 0.539 nan 8.360 nan 0.000 0.491 93 N N 0.485 119.280 118.700 0.158 0.000 2.383 93 N HA -0.143 4.597 4.740 0.001 0.000 0.192 93 N C 1.196 176.791 175.510 0.141 0.000 1.141 93 N CA -0.011 53.116 53.050 0.129 0.000 0.851 93 N CB -0.678 37.852 38.487 0.072 0.000 0.976 93 N HN 0.334 nan 8.380 nan 0.000 0.465 94 W N 0.739 122.032 121.300 -0.011 0.000 2.304 94 W HA -0.203 4.458 4.660 0.001 0.000 0.315 94 W C 0.047 176.437 176.519 -0.215 0.000 1.233 94 W CA 1.098 58.348 57.345 -0.158 0.000 1.261 94 W CB -0.336 28.938 29.460 -0.309 0.000 1.150 94 W HN 0.245 nan 8.180 nan 0.000 0.494 95 W N 0.535 121.852 121.300 0.029 0.000 3.197 95 W HA 0.075 4.735 4.660 0.001 0.000 0.274 95 W C 0.885 177.254 176.519 -0.249 0.000 1.297 95 W CA -0.264 56.999 57.345 -0.136 0.000 1.662 95 W CB -0.710 28.726 29.460 -0.041 0.000 1.106 95 W HN -0.219 nan 8.180 nan 0.000 0.663 96 Q N 1.519 121.331 119.800 0.019 0.000 2.311 96 Q HA -0.030 4.310 4.340 0.001 0.000 0.272 96 Q C 0.054 176.001 176.000 -0.088 0.000 1.012 96 Q CA 0.515 56.296 55.803 -0.037 0.000 0.891 96 Q CB 0.190 28.940 28.738 0.019 0.000 1.201 96 Q HN 0.155 nan 8.270 nan 0.000 0.391 97 H N 5.637 124.720 119.070 0.021 0.000 2.848 97 H HA 0.178 4.735 4.556 0.001 0.000 0.317 97 H C -1.980 173.340 175.328 -0.014 0.000 1.046 97 H CA -1.889 54.156 56.048 -0.006 0.000 1.470 97 H CB 0.144 29.903 29.762 -0.004 0.000 1.483 97 H HN 0.566 nan 8.280 nan 0.000 0.548 98 P HA -0.028 nan 4.420 nan 0.000 0.265 98 P C 0.576 177.901 177.300 0.041 0.000 1.193 98 P CA 0.050 63.175 63.100 0.042 0.000 0.765 98 P CB 0.650 32.358 31.700 0.014 0.000 0.823 99 A N 4.173 127.009 122.820 0.027 0.000 1.986 99 A HA -0.213 4.108 4.320 0.001 0.000 0.220 99 A C 2.058 179.642 177.584 -0.001 0.000 1.171 99 A CA 2.134 54.180 52.037 0.014 0.000 0.640 99 A CB -1.523 17.483 19.000 0.010 0.000 0.811 99 A HN 0.565 nan 8.150 nan 0.000 0.451 100 A N -0.588 122.230 122.820 -0.003 0.000 2.172 100 A HA 0.124 4.445 4.320 0.001 0.000 0.216 100 A C 1.929 179.502 177.584 -0.019 0.000 1.154 100 A CA 1.003 53.033 52.037 -0.011 0.000 0.701 100 A CB -0.520 18.474 19.000 -0.010 0.000 0.789 100 A HN 0.501 nan 8.150 nan 0.000 0.465 101 L N -1.078 120.131 121.223 -0.023 0.000 2.275 101 L HA -0.006 4.334 4.340 0.001 0.000 0.215 101 L C 1.786 178.619 176.870 -0.061 0.000 1.119 101 L CA 0.690 55.503 54.840 -0.045 0.000 0.790 101 L CB -0.660 41.362 42.059 -0.061 0.000 0.919 101 L HN 0.585 nan 8.230 nan 0.000 0.443 102 G N 0.817 109.585 108.800 -0.052 0.000 2.273 102 G HA2 -0.268 3.693 3.960 0.001 0.000 0.280 102 G HA3 -0.268 3.693 3.960 0.001 0.000 0.280 102 G C 0.294 175.142 174.900 -0.085 0.000 1.047 102 G CA 0.358 45.426 45.100 -0.054 0.000 0.869 102 G HN 0.284 nan 8.290 nan 0.000 0.502 103 T N 1.305 115.780 114.554 -0.132 0.000 2.849 103 T HA 0.406 4.756 4.350 0.001 0.000 0.289 103 T C 1.072 175.695 174.700 -0.127 0.000 1.010 103 T CA 1.164 63.140 62.100 -0.206 0.000 1.161 103 T CB 0.659 69.306 68.868 -0.368 0.000 0.989 103 T HN 1.193 nan 8.240 nan 0.000 0.523 104 T N -0.530 113.953 114.554 -0.119 0.000 2.926 104 T HA 0.401 4.752 4.350 0.001 0.000 0.289 104 T C 0.817 175.469 174.700 -0.080 0.000 1.054 104 T CA -0.919 61.133 62.100 -0.080 0.000 1.015 104 T CB 1.780 70.609 68.868 -0.065 0.000 1.167 104 T HN 0.324 nan 8.240 nan 0.000 0.526 105 D N 0.182 120.548 120.400 -0.057 0.000 2.264 105 D HA -0.096 4.545 4.640 0.001 0.000 0.208 105 D C 2.164 178.427 176.300 -0.061 0.000 0.966 105 D CA 1.624 55.594 54.000 -0.050 0.000 0.864 105 D CB -0.057 40.721 40.800 -0.036 0.000 0.933 105 D HN 0.607 nan 8.370 nan 0.000 0.499 106 S N -0.760 114.899 115.700 -0.069 0.000 2.489 106 S HA -0.049 4.421 4.470 0.001 0.000 0.228 106 S C 0.490 175.019 174.600 -0.119 0.000 0.995 106 S CA -0.152 58.000 58.200 -0.081 0.000 0.934 106 S CB -0.106 63.053 63.200 -0.069 0.000 0.771 106 S HN 0.031 nan 8.310 nan 0.000 0.522 107 D N 1.955 122.279 120.400 -0.128 0.000 2.455 107 D HA 0.246 4.887 4.640 0.001 0.000 0.241 107 D C -0.235 175.967 176.300 -0.164 0.000 1.138 107 D CA 0.243 54.140 54.000 -0.171 0.000 0.877 107 D CB 0.504 41.200 40.800 -0.172 0.000 1.187 107 D HN 0.326 nan 8.370 nan 0.000 0.451 108 I N 2.785 123.213 120.570 -0.238 0.000 2.312 108 I HA 0.019 4.189 4.170 0.001 0.000 0.291 108 I C 0.737 176.835 176.117 -0.031 0.000 1.031 108 I CA -0.449 60.750 61.300 -0.169 0.000 1.293 108 I CB 0.634 38.431 38.000 -0.338 0.000 1.403 108 I HN -0.043 nan 8.210 nan 0.000 0.484 109 E N 7.111 127.319 120.200 0.014 0.000 2.194 109 E HA 0.346 4.696 4.350 0.001 0.000 0.284 109 E C -0.410 176.234 176.600 0.074 0.000 1.035 109 E CA -0.353 56.084 56.400 0.062 0.000 0.836 109 E CB 1.625 31.360 29.700 0.059 0.000 1.070 109 E HN 0.338 nan 8.360 nan 0.000 0.401 110 I N 4.199 124.824 120.570 0.091 0.000 2.377 110 I HA 0.332 4.503 4.170 0.001 0.000 0.293 110 I C 0.112 176.262 176.117 0.055 0.000 0.987 110 I CA -0.809 60.527 61.300 0.060 0.000 1.185 110 I CB 1.210 39.229 38.000 0.033 0.000 1.341 110 I HN 0.285 nan 8.210 nan 0.000 0.455 111 I N 6.387 126.980 120.570 0.039 0.000 2.382 111 I HA 0.330 4.501 4.170 0.001 0.000 0.286 111 I C 0.201 176.355 176.117 0.062 0.000 1.002 111 I CA -0.629 60.713 61.300 0.070 0.000 1.135 111 I CB 1.496 39.502 38.000 0.008 0.000 1.288 111 I HN 0.598 nan 8.210 nan 0.000 0.448 112 K N 6.210 126.657 120.400 0.078 0.000 2.295 112 K HA 0.708 5.028 4.320 0.001 0.000 0.239 112 K C -0.100 176.537 176.600 0.063 0.000 0.991 112 K CA -0.907 55.426 56.287 0.078 0.000 0.845 112 K CB 2.252 34.801 32.500 0.081 0.000 1.197 112 K HN 0.227 nan 8.250 nan 0.000 0.441 113 R N 0.813 121.401 120.500 0.147 0.000 2.565 113 R HA 0.102 4.442 4.340 0.001 0.000 0.347 113 R C -0.036 176.550 176.300 0.476 0.000 1.010 113 R CA -0.001 56.235 56.100 0.227 0.000 1.126 113 R CB 0.519 30.998 30.300 0.299 0.000 1.331 113 R HN 0.925 nan 8.270 nan 0.000 0.552 114 Q N -2.017 118.010 119.800 0.378 0.000 2.813 114 Q HA 0.095 4.435 4.340 0.001 0.000 0.338 114 Q C 0.023 176.290 176.000 0.445 0.000 0.785 114 Q CA -0.683 55.369 55.803 0.416 0.000 0.834 114 Q CB -0.077 28.812 28.738 0.253 0.000 1.329 114 Q HN -0.165 nan 8.270 nan 0.000 0.511 115 W N 1.387 122.778 121.300 0.152 0.000 2.353 115 W HA 0.175 4.836 4.660 0.002 0.000 0.319 115 W C 1.366 177.946 176.519 0.102 0.000 1.207 115 W CA 1.633 59.043 57.345 0.108 0.000 1.291 115 W CB -1.110 28.401 29.460 0.084 0.000 1.159 115 W HN 0.673 nan 8.180 nan 0.000 0.478 116 G N -0.468 108.559 108.800 0.378 0.000 2.467 116 G HA2 0.408 4.368 3.960 0.001 0.000 0.257 116 G HA3 0.408 4.368 3.960 0.001 0.000 0.257 116 G C 0.542 175.573 174.900 0.219 0.000 1.227 116 G CA 0.057 45.334 45.100 0.294 0.000 0.835 116 G HN 0.214 nan 8.290 nan 0.000 0.556 117 A N 1.426 124.307 122.820 0.101 0.000 2.307 117 A HA 0.424 4.744 4.320 0.001 0.000 0.218 117 A C 1.249 178.694 177.584 -0.232 0.000 1.228 117 A CA 0.108 52.087 52.037 -0.096 0.000 0.857 117 A CB -0.095 18.759 19.000 -0.244 0.000 0.897 117 A HN 0.543 nan 8.150 nan 0.000 0.495 118 F N -2.249 117.759 119.950 0.097 0.000 2.383 118 F HA 0.207 4.735 4.527 0.001 0.000 0.287 118 F C 0.826 176.696 175.800 0.116 0.000 1.069 118 F CA -0.086 57.965 58.000 0.085 0.000 1.402 118 F CB -0.321 38.742 39.000 0.105 0.000 1.116 118 F HN 0.264 nan 8.300 nan 0.000 0.549 119 Y N 1.474 121.916 120.300 0.236 0.000 2.650 119 Y HA 0.350 4.900 4.550 0.001 0.000 0.331 119 Y C 1.125 177.096 175.900 0.118 0.000 1.165 119 Y CA 0.156 58.351 58.100 0.158 0.000 1.473 119 Y CB 0.329 38.868 38.460 0.133 0.000 1.224 119 Y HN 0.383 nan 8.280 nan 0.000 0.533 120 G N 3.420 111.944 108.800 -0.460 0.000 2.155 120 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 120 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 120 G C 0.179 175.024 174.900 -0.093 0.000 0.983 120 G CA 0.636 45.551 45.100 -0.308 0.000 0.676 120 G HN 1.133 nan 8.290 nan 0.000 0.528 121 T N -3.153 111.377 114.554 -0.039 0.000 2.883 121 T HA 0.602 4.953 4.350 0.001 0.000 0.284 121 T C 0.588 175.285 174.700 -0.006 0.000 1.041 121 T CA 0.401 62.490 62.100 -0.018 0.000 1.007 121 T CB 1.943 70.791 68.868 -0.033 0.000 1.220 121 T HN 0.225 nan 8.240 nan 0.000 0.552 122 D N 0.103 120.499 120.400 -0.007 0.000 2.358 122 D HA 0.056 4.696 4.640 0.001 0.000 0.224 122 D C 1.571 177.863 176.300 -0.013 0.000 1.123 122 D CA -0.350 53.658 54.000 0.013 0.000 0.833 122 D CB -0.039 40.779 40.800 0.030 0.000 0.946 122 D HN 0.302 nan 8.370 nan 0.000 0.505 123 L N 1.121 122.283 121.223 -0.103 0.000 2.017 123 L HA -0.102 4.239 4.340 0.001 0.000 0.208 123 L C 2.223 179.000 176.870 -0.156 0.000 1.073 123 L CA 1.889 56.545 54.840 -0.307 0.000 0.745 123 L CB -0.599 41.074 42.059 -0.643 0.000 0.894 123 L HN 0.056 nan 8.230 nan 0.000 0.432 124 E N -0.579 119.710 120.200 0.149 0.000 2.077 124 E HA -0.268 4.083 4.350 0.001 0.000 0.193 124 E C 2.348 179.061 176.600 0.189 0.000 0.989 124 E CA 1.537 58.122 56.400 0.309 0.000 0.800 124 E CB -0.319 29.617 29.700 0.392 0.000 0.746 124 E HN 0.590 nan 8.360 nan 0.000 0.452 125 L N 0.735 122.034 121.223 0.127 0.000 2.013 125 L HA -0.279 4.062 4.340 0.001 0.000 0.212 125 L C 2.515 179.451 176.870 0.111 0.000 1.073 125 L CA 1.594 56.497 54.840 0.105 0.000 0.753 125 L CB -0.234 41.870 42.059 0.076 0.000 0.890 125 L HN 0.236 nan 8.230 nan 0.000 0.432 126 Q N -0.214 119.647 119.800 0.102 0.000 2.079 126 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 126 Q C 2.359 178.476 176.000 0.195 0.000 0.974 126 Q CA 1.772 57.681 55.803 0.176 0.000 0.840 126 Q CB -0.293 28.636 28.738 0.318 0.000 0.898 126 Q HN 0.586 nan 8.270 nan 0.000 0.430 127 L N 0.206 121.474 121.223 0.076 0.000 2.017 127 L HA -0.201 4.140 4.340 0.001 0.000 0.208 127 L C 2.705 179.705 176.870 0.217 0.000 1.073 127 L CA 1.347 56.240 54.840 0.088 0.000 0.745 127 L CB -0.392 41.567 42.059 -0.167 0.000 0.894 127 L HN 0.151 nan 8.230 nan 0.000 0.432 128 R N -0.206 120.442 120.500 0.247 0.000 2.075 128 R HA -0.094 4.246 4.340 0.001 0.000 0.232 128 R C 2.377 178.765 176.300 0.148 0.000 1.126 128 R CA 1.142 57.373 56.100 0.219 0.000 0.963 128 R CB -0.266 30.142 30.300 0.181 0.000 0.858 128 R HN 0.354 nan 8.270 nan 0.000 0.435 129 R N 0.303 120.881 120.500 0.130 0.000 2.189 129 R HA -0.019 4.322 4.340 0.001 0.000 0.218 129 R C 1.765 178.125 176.300 0.100 0.000 1.074 129 R CA 0.797 56.956 56.100 0.099 0.000 0.991 129 R CB -0.010 30.341 30.300 0.085 0.000 0.883 129 R HN 0.152 nan 8.270 nan 0.000 0.457 130 R N -0.213 120.364 120.500 0.127 0.000 2.317 130 R HA 0.099 4.440 4.340 0.001 0.000 0.208 130 R C 0.677 177.049 176.300 0.119 0.000 0.914 130 R CA 0.473 56.644 56.100 0.119 0.000 1.060 130 R CB 0.671 31.059 30.300 0.147 0.000 1.015 130 R HN 0.290 nan 8.270 nan 0.000 0.498 131 G N 1.556 110.432 108.800 0.126 0.000 2.198 131 G HA2 -0.221 3.739 3.960 0.001 0.000 0.257 131 G HA3 -0.221 3.739 3.960 0.001 0.000 0.257 131 G C -0.003 174.985 174.900 0.147 0.000 1.042 131 G CA -0.268 44.904 45.100 0.119 0.000 0.791 131 G HN 0.144 nan 8.290 nan 0.000 0.502 132 I N 1.325 122.012 120.570 0.195 0.000 2.342 132 I HA 0.292 4.463 4.170 0.001 0.000 0.291 132 I C 0.841 177.144 176.117 0.309 0.000 1.010 132 I CA -0.173 61.258 61.300 0.218 0.000 1.308 132 I CB 1.385 39.506 38.000 0.202 0.000 1.400 132 I HN 0.310 nan 8.210 nan 0.000 0.488 133 D N 2.166 122.727 120.400 0.268 0.000 2.441 133 D HA 0.043 4.684 4.640 0.001 0.000 0.210 133 D C 0.131 176.637 176.300 0.344 0.000 1.102 133 D CA 0.102 54.294 54.000 0.320 0.000 0.840 133 D CB 0.482 41.382 40.800 0.166 0.000 0.990 133 D HN 0.317 nan 8.370 nan 0.000 0.505 134 T N 0.578 115.287 114.554 0.259 0.000 2.881 134 T HA 0.563 4.914 4.350 0.001 0.000 0.290 134 T C -0.494 174.306 174.700 0.166 0.000 1.000 134 T CA -0.530 61.698 62.100 0.213 0.000 0.978 134 T CB 1.873 70.844 68.868 0.172 0.000 0.997 134 T HN -0.007 nan 8.240 nan 0.000 0.443 135 I N 2.549 123.198 120.570 0.131 0.000 2.406 135 I HA 0.421 4.592 4.170 0.001 0.000 0.290 135 I C -0.414 175.747 176.117 0.073 0.000 0.999 135 I CA -1.102 60.231 61.300 0.057 0.000 1.124 135 I CB 1.961 39.950 38.000 -0.019 0.000 1.289 135 I HN 0.277 nan 8.210 nan 0.000 0.441 136 V N 7.049 126.995 119.914 0.053 0.000 2.406 136 V HA 0.279 4.400 4.120 0.001 0.000 0.272 136 V C -0.177 175.887 176.094 -0.049 0.000 1.043 136 V CA -0.422 61.898 62.300 0.032 0.000 0.915 136 V CB 1.361 33.247 31.823 0.105 0.000 0.988 136 V HN 0.373 nan 8.190 nan 0.000 0.466 137 L N 7.268 128.468 121.223 -0.039 0.000 2.329 137 L HA 0.896 5.236 4.340 0.001 0.000 0.279 137 L C -0.186 176.638 176.870 -0.077 0.000 1.014 137 L CA 0.128 54.935 54.840 -0.055 0.000 0.814 137 L CB 1.390 43.438 42.059 -0.018 0.000 1.257 137 L HN 0.981 nan 8.230 nan 0.000 0.424 138 C N 1.625 120.882 119.300 -0.072 0.000 3.318 138 C HA 1.057 5.518 4.460 0.001 0.000 0.322 138 C C 0.087 175.047 174.990 -0.050 0.000 1.398 138 C CA 0.001 58.977 59.018 -0.069 0.000 1.339 138 C CB 1.045 28.742 27.740 -0.071 0.000 1.668 138 C HN 1.545 nan 8.230 nan 0.000 0.462 139 G N 0.353 109.130 108.800 -0.039 0.000 2.270 139 G HA2 0.315 4.276 3.960 0.001 0.000 0.268 139 G HA3 0.315 4.276 3.960 0.001 0.000 0.268 139 G C -1.847 173.045 174.900 -0.013 0.000 1.312 139 G CA -0.286 44.795 45.100 -0.030 0.000 1.050 139 G HN 1.307 nan 8.290 nan 0.000 0.474 140 I N 0.885 121.441 120.570 -0.023 0.000 2.498 140 I HA 0.582 4.753 4.170 0.001 0.000 0.290 140 I C 0.158 176.241 176.117 -0.057 0.000 1.032 140 I CA -0.765 60.523 61.300 -0.020 0.000 1.073 140 I CB 2.135 40.127 38.000 -0.013 0.000 1.251 140 I HN 0.594 nan 8.210 nan 0.000 0.426 141 S N 2.842 118.490 115.700 -0.086 0.000 2.549 141 S HA 0.329 4.800 4.470 0.001 0.000 0.297 141 S C 1.064 175.660 174.600 -0.007 0.000 1.115 141 S CA -0.435 57.736 58.200 -0.049 0.000 1.059 141 S CB 1.536 64.670 63.200 -0.110 0.000 1.046 141 S HN 0.698 nan 8.310 nan 0.000 0.506 142 T N 3.478 118.083 114.554 0.085 0.000 2.653 142 T HA -0.175 4.176 4.350 0.001 0.000 0.268 142 T C 1.522 176.315 174.700 0.155 0.000 1.035 142 T CA 2.105 64.303 62.100 0.163 0.000 1.154 142 T CB -0.499 68.538 68.868 0.281 0.000 0.862 142 T HN 0.845 nan 8.240 nan 0.000 0.441 143 N N 0.617 119.351 118.700 0.056 0.000 2.280 143 N HA 0.064 4.805 4.740 0.001 0.000 0.192 143 N C 0.914 176.355 175.510 -0.116 0.000 1.109 143 N CA 0.108 53.157 53.050 -0.003 0.000 0.855 143 N CB 0.076 38.564 38.487 0.002 0.000 0.974 143 N HN 0.316 nan 8.380 nan 0.000 0.482 144 I N 0.136 120.563 120.570 -0.239 0.000 5.420 144 I HA 0.260 4.431 4.170 0.001 0.000 0.236 144 I C 2.346 178.249 176.117 -0.356 0.000 0.905 144 I CA 0.565 61.486 61.300 -0.633 0.000 2.003 144 I CB -1.243 36.184 38.000 -0.955 0.000 1.473 144 I HN 0.108 nan 8.210 nan 0.000 0.475 145 G N 0.792 109.398 108.800 -0.324 0.000 2.408 145 G HA2 -0.060 3.900 3.960 0.001 0.000 0.217 145 G HA3 -0.060 3.900 3.960 0.001 0.000 0.217 145 G C 1.705 176.637 174.900 0.053 0.000 1.150 145 G CA 0.871 45.947 45.100 -0.040 0.000 0.776 145 G HN 0.203 nan 8.290 nan 0.000 0.542 146 V N 0.684 120.619 119.914 0.035 0.000 2.295 146 V HA -0.180 3.941 4.120 0.001 0.000 0.246 146 V C 2.550 178.766 176.094 0.204 0.000 1.049 146 V CA 2.279 64.643 62.300 0.106 0.000 1.024 146 V CB -0.427 31.454 31.823 0.096 0.000 0.648 146 V HN 0.562 nan 8.190 nan 0.000 0.447 147 E N 0.048 120.361 120.200 0.188 0.000 2.106 147 E HA -0.175 4.176 4.350 0.001 0.000 0.192 147 E C 2.342 179.025 176.600 0.139 0.000 0.984 147 E CA 1.353 57.831 56.400 0.130 0.000 0.806 147 E CB -0.071 29.618 29.700 -0.018 0.000 0.750 147 E HN 0.554 nan 8.360 nan 0.000 0.458 148 S N -0.199 115.621 115.700 0.199 0.000 2.382 148 S HA -0.124 4.347 4.470 0.001 0.000 0.228 148 S C 1.959 176.718 174.600 0.266 0.000 1.027 148 S CA 1.489 59.842 58.200 0.256 0.000 0.991 148 S CB -0.294 63.128 63.200 0.369 0.000 0.823 148 S HN 0.368 nan 8.310 nan 0.000 0.469 149 T N 2.287 116.999 114.554 0.264 0.000 2.746 149 T HA -0.054 4.297 4.350 0.001 0.000 0.267 149 T C 2.124 177.045 174.700 0.367 0.000 1.039 149 T CA 1.272 63.564 62.100 0.321 0.000 1.142 149 T CB -0.476 68.496 68.868 0.172 0.000 0.866 149 T HN 0.458 nan 8.240 nan 0.000 0.444 150 A N 1.738 124.732 122.820 0.291 0.000 1.873 150 A HA -0.094 4.226 4.320 0.001 0.000 0.215 150 A C 2.378 180.126 177.584 0.273 0.000 1.186 150 A CA 1.407 53.624 52.037 0.300 0.000 0.616 150 A CB -0.507 18.717 19.000 0.373 0.000 0.823 150 A HN 0.402 nan 8.150 nan 0.000 0.442 151 R N -0.187 120.434 120.500 0.201 0.000 2.091 151 R HA -0.144 4.197 4.340 0.001 0.000 0.238 151 R C 2.105 178.562 176.300 0.262 0.000 1.136 151 R CA 1.784 58.008 56.100 0.206 0.000 0.959 151 R CB -0.507 29.871 30.300 0.129 0.000 0.856 151 R HN 0.701 nan 8.270 nan 0.000 0.437 152 N N 0.152 118.976 118.700 0.206 0.000 2.084 152 N HA -0.159 4.582 4.740 0.001 0.000 0.190 152 N C 1.870 177.346 175.510 -0.057 0.000 1.030 152 N CA 0.953 54.041 53.050 0.062 0.000 0.849 152 N CB -0.139 38.394 38.487 0.077 0.000 1.012 152 N HN 0.218 nan 8.380 nan 0.000 0.423 153 A N 0.585 123.465 122.820 0.100 0.000 1.908 153 A HA -0.194 4.126 4.320 0.001 0.000 0.218 153 A C 1.920 179.689 177.584 0.308 0.000 1.181 153 A CA 1.232 53.395 52.037 0.210 0.000 0.627 153 A CB -1.047 18.214 19.000 0.435 0.000 0.818 153 A HN 0.629 nan 8.150 nan 0.000 0.445 154 W N 1.046 122.413 121.300 0.112 0.000 2.355 154 W HA -0.145 4.516 4.660 0.002 0.000 0.309 154 W C 1.943 178.466 176.519 0.008 0.000 1.206 154 W CA 1.871 59.261 57.345 0.076 0.000 1.284 154 W CB -0.164 29.339 29.460 0.072 0.000 1.145 154 W HN 0.467 nan 8.180 nan 0.000 0.502 155 E N 0.152 120.321 120.200 -0.051 0.000 2.204 155 E HA -0.203 4.147 4.350 0.001 0.000 0.195 155 E C 2.073 178.497 176.600 -0.294 0.000 0.990 155 E CA 1.349 57.567 56.400 -0.304 0.000 0.821 155 E CB -0.563 29.069 29.700 -0.113 0.000 0.750 155 E HN 0.377 nan 8.360 nan 0.000 0.477 156 L N -0.405 120.683 121.223 -0.225 0.000 2.552 156 L HA 0.038 4.378 4.340 0.001 0.000 0.227 156 L C 1.510 178.115 176.870 -0.442 0.000 1.146 156 L CA 0.590 55.258 54.840 -0.287 0.000 0.858 156 L CB -0.026 41.895 42.059 -0.230 0.000 0.969 156 L HN 0.322 nan 8.230 nan 0.000 0.451 157 G N -1.011 107.563 108.800 -0.377 0.000 2.176 157 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 157 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 157 G C 0.106 174.821 174.900 -0.308 0.000 0.986 157 G CA -0.610 44.264 45.100 -0.377 0.000 0.643 157 G HN 0.111 nan 8.290 nan 0.000 0.522 158 F N 2.071 122.018 119.950 -0.005 0.000 2.429 158 F HA 0.403 4.931 4.527 0.001 0.000 0.348 158 F C 1.045 176.912 175.800 0.112 0.000 1.109 158 F CA -0.816 57.222 58.000 0.063 0.000 1.232 158 F CB 0.493 39.552 39.000 0.099 0.000 1.157 158 F HN -0.037 nan 8.300 nan 0.000 0.564 159 N N 3.350 122.232 118.700 0.304 0.000 2.530 159 N HA 0.339 5.080 4.740 0.001 0.000 0.273 159 N C -0.821 174.840 175.510 0.251 0.000 1.173 159 N CA -0.161 53.036 53.050 0.245 0.000 0.967 159 N CB 1.159 39.754 38.487 0.180 0.000 1.109 159 N HN 0.446 nan 8.380 nan 0.000 0.453 160 L N 1.411 122.770 121.223 0.226 0.000 2.365 160 L HA 0.517 4.858 4.340 0.001 0.000 0.273 160 L C -0.644 176.301 176.870 0.125 0.000 1.000 160 L CA -0.947 54.004 54.840 0.184 0.000 0.819 160 L CB 2.109 44.296 42.059 0.213 0.000 1.284 160 L HN 0.099 nan 8.230 nan 0.000 0.418 161 V N 4.384 124.352 119.914 0.090 0.000 2.483 161 V HA 0.425 4.546 4.120 0.001 0.000 0.297 161 V C -0.233 175.860 176.094 -0.002 0.000 1.027 161 V CA -0.548 61.782 62.300 0.050 0.000 0.855 161 V CB 2.047 33.910 31.823 0.066 0.000 0.995 161 V HN 0.405 nan 8.190 nan 0.000 0.424 162 I N 3.839 124.370 120.570 -0.065 0.000 2.331 162 I HA 0.471 4.641 4.170 0.001 0.000 0.292 162 I C 0.787 176.826 176.117 -0.130 0.000 0.998 162 I CA -0.463 60.734 61.300 -0.172 0.000 1.267 162 I CB 1.446 39.205 38.000 -0.403 0.000 1.386 162 I HN 0.703 nan 8.210 nan 0.000 0.476 163 A N 6.153 128.906 122.820 -0.110 0.000 2.666 163 A HA 0.144 4.464 4.320 0.001 0.000 0.312 163 A C 1.435 178.954 177.584 -0.110 0.000 1.471 163 A CA -0.331 51.655 52.037 -0.085 0.000 1.134 163 A CB -0.244 18.719 19.000 -0.061 0.000 1.129 163 A HN 0.782 nan 8.150 nan 0.000 0.539 164 E N 2.336 122.476 120.200 -0.100 0.000 2.085 164 E HA -0.234 4.116 4.350 0.001 0.000 0.194 164 E C 0.665 177.230 176.600 -0.059 0.000 0.994 164 E CA 1.868 58.238 56.400 -0.051 0.000 0.801 164 E CB 0.053 29.748 29.700 -0.008 0.000 0.743 164 E HN 0.848 nan 8.360 nan 0.000 0.453 165 D N -0.697 119.562 120.400 -0.234 0.000 2.340 165 D HA 0.038 4.678 4.640 0.001 0.000 0.220 165 D C 0.646 176.627 176.300 -0.531 0.000 1.039 165 D CA 0.554 54.142 54.000 -0.688 0.000 0.866 165 D CB 0.143 40.658 40.800 -0.475 0.000 0.913 165 D HN 0.136 nan 8.370 nan 0.000 0.523 166 A N -0.133 122.536 122.820 -0.251 0.000 2.630 166 A HA 0.443 4.763 4.320 0.001 0.000 0.290 166 A C -0.064 177.468 177.584 -0.086 0.000 1.267 166 A CA -0.577 51.369 52.037 -0.151 0.000 0.950 166 A CB -0.344 18.597 19.000 -0.099 0.000 1.144 166 A HN 0.300 nan 8.150 nan 0.000 0.527 167 C N -1.121 118.151 119.300 -0.046 0.000 2.707 167 C HA 0.881 5.342 4.460 0.001 0.000 0.313 167 C C 0.306 175.362 174.990 0.111 0.000 1.209 167 C CA -0.510 58.549 59.018 0.068 0.000 1.635 167 C CB 1.612 29.431 27.740 0.133 0.000 2.206 167 C HN 0.474 nan 8.230 nan 0.000 0.485 168 S N 0.427 116.181 115.700 0.090 0.000 2.556 168 S HA 0.890 5.361 4.470 0.001 0.000 0.271 168 S C -0.760 173.884 174.600 0.075 0.000 1.135 168 S CA 0.056 58.268 58.200 0.020 0.000 0.858 168 S CB 1.520 64.719 63.200 -0.002 0.000 1.114 168 S HN 1.236 nan 8.310 nan 0.000 0.468 169 A N 1.728 124.583 122.820 0.058 0.000 2.414 169 A HA 0.910 5.231 4.320 0.001 0.000 0.278 169 A C 1.101 178.709 177.584 0.041 0.000 1.228 169 A CA -0.032 52.047 52.037 0.070 0.000 0.857 169 A CB 0.187 19.261 19.000 0.124 0.000 1.389 169 A HN 1.483 nan 8.150 nan 0.000 0.452 170 A N -0.357 122.489 122.820 0.044 0.000 2.019 170 A HA 0.298 4.619 4.320 0.001 0.000 0.219 170 A C 1.179 178.783 177.584 0.033 0.000 1.164 170 A CA 2.084 54.152 52.037 0.052 0.000 0.644 170 A CB -0.727 18.308 19.000 0.059 0.000 0.805 170 A HN 2.008 nan 8.150 nan 0.000 0.449 171 S N -4.268 111.451 115.700 0.031 0.000 2.579 171 S HA 0.664 5.134 4.470 0.001 0.000 0.272 171 S C 0.657 175.270 174.600 0.022 0.000 1.141 171 S CA -0.044 58.166 58.200 0.016 0.000 0.843 171 S CB 1.378 64.592 63.200 0.023 0.000 1.122 171 S HN 0.986 nan 8.310 nan 0.000 0.468 172 A N 1.183 123.998 122.820 -0.009 0.000 1.908 172 A HA -0.063 4.257 4.320 0.001 0.000 0.218 172 A C 1.792 179.414 177.584 0.064 0.000 1.181 172 A CA 2.092 54.126 52.037 -0.005 0.000 0.627 172 A CB -1.239 17.733 19.000 -0.046 0.000 0.818 172 A HN 0.919 nan 8.150 nan 0.000 0.445 173 E N -0.145 120.082 120.200 0.045 0.000 2.085 173 E HA -0.213 4.137 4.350 0.001 0.000 0.194 173 E C 2.243 178.886 176.600 0.072 0.000 0.994 173 E CA 1.699 58.130 56.400 0.053 0.000 0.801 173 E CB -0.245 29.478 29.700 0.039 0.000 0.743 173 E HN 0.767 nan 8.360 nan 0.000 0.453 174 Q N -0.699 119.147 119.800 0.076 0.000 2.079 174 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 174 Q C 2.219 178.287 176.000 0.113 0.000 0.974 174 Q CA 1.220 57.070 55.803 0.078 0.000 0.840 174 Q CB -0.192 28.583 28.738 0.061 0.000 0.898 174 Q HN 0.474 nan 8.270 nan 0.000 0.430 175 H N 0.951 120.040 119.070 0.032 0.000 2.290 175 H HA -0.114 4.442 4.556 0.000 0.000 0.298 175 H C 1.439 176.803 175.328 0.058 0.000 1.087 175 H CA 1.575 57.655 56.048 0.054 0.000 1.291 175 H CB 0.328 30.112 29.762 0.037 0.000 1.369 175 H HN 0.220 nan 8.280 nan 0.000 0.492 176 N N 0.985 119.756 118.700 0.118 0.000 2.166 176 N HA -0.163 4.578 4.740 0.001 0.000 0.186 176 N C 1.870 177.356 175.510 -0.039 0.000 1.019 176 N CA 1.145 54.205 53.050 0.018 0.000 0.856 176 N CB -0.724 37.795 38.487 0.054 0.000 0.993 176 N HN 0.484 nan 8.380 nan 0.000 0.426 177 N N 0.528 119.239 118.700 0.018 0.000 2.104 177 N HA -0.069 4.671 4.740 0.001 0.000 0.190 177 N C 1.508 177.034 175.510 0.027 0.000 1.024 177 N CA 1.514 54.601 53.050 0.062 0.000 0.853 177 N CB -0.068 38.485 38.487 0.111 0.000 1.008 177 N HN 0.004 nan 8.380 nan 0.000 0.424 178 S N -0.083 115.618 115.700 0.003 0.000 2.368 178 S HA 0.015 4.486 4.470 0.001 0.000 0.224 178 S C 1.816 176.447 174.600 0.051 0.000 1.029 178 S CA 0.577 58.761 58.200 -0.028 0.000 0.988 178 S CB -0.189 62.998 63.200 -0.022 0.000 0.838 178 S HN 0.315 nan 8.310 nan 0.000 0.462 179 I N 2.522 123.114 120.570 0.037 0.000 2.361 179 I HA -0.161 4.010 4.170 0.001 0.000 0.251 179 I C 1.636 177.724 176.117 -0.048 0.000 1.133 179 I CA 1.381 62.693 61.300 0.019 0.000 1.413 179 I CB -1.384 36.500 38.000 -0.194 0.000 1.073 179 I HN 0.379 nan 8.210 nan 0.000 0.424 180 N N -0.819 117.780 118.700 -0.168 0.000 2.368 180 N HA -0.071 4.669 4.740 0.001 0.000 0.176 180 N C 1.434 176.734 175.510 -0.350 0.000 1.021 180 N CA 0.548 53.403 53.050 -0.326 0.000 0.888 180 N CB 0.111 38.258 38.487 -0.567 0.000 0.995 180 N HN 0.477 nan 8.380 nan 0.000 0.437 181 H N -1.284 117.767 119.070 -0.031 0.000 3.017 181 H HA 0.262 4.818 4.556 0.001 0.000 0.255 181 H C 1.077 176.346 175.328 -0.098 0.000 0.990 181 H CA -0.118 55.898 56.048 -0.054 0.000 1.205 181 H CB 0.963 30.696 29.762 -0.048 0.000 1.460 181 H HN 0.068 nan 8.280 nan 0.000 0.478 182 I N -0.633 119.909 120.570 -0.048 0.000 3.393 182 I HA -0.071 4.099 4.170 0.001 0.000 0.250 182 I C 1.408 177.384 176.117 -0.235 0.000 1.122 182 I CA 0.654 61.835 61.300 -0.199 0.000 1.484 182 I CB -1.024 36.768 38.000 -0.346 0.000 1.468 182 I HN 0.153 nan 8.210 nan 0.000 0.461 183 Y N 1.846 122.081 120.300 -0.109 0.000 2.207 183 Y HA -0.127 4.424 4.550 0.001 0.000 0.287 183 Y C -0.380 175.446 175.900 -0.122 0.000 1.156 183 Y CA 1.821 59.850 58.100 -0.118 0.000 1.182 183 Y CB -2.326 36.075 38.460 -0.097 0.000 0.979 183 Y HN 0.232 nan 8.280 nan 0.000 0.521 184 P HA -0.130 nan 4.420 nan 0.000 0.220 184 P C 1.014 178.284 177.300 -0.051 0.000 1.148 184 P CA 1.704 64.803 63.100 -0.002 0.000 0.803 184 P CB 0.012 31.708 31.700 -0.008 0.000 0.782 185 R N -0.494 119.933 120.500 -0.122 0.000 2.275 185 R HA 0.156 4.496 4.340 0.001 0.000 0.199 185 R C 1.818 177.882 176.300 -0.393 0.000 0.989 185 R CA 0.868 56.849 56.100 -0.199 0.000 1.016 185 R CB -0.316 29.849 30.300 -0.224 0.000 0.918 185 R HN 0.357 nan 8.270 nan 0.000 0.473 186 I N -5.009 115.295 120.570 -0.443 0.000 4.338 186 I HA 0.487 4.658 4.170 0.001 0.000 0.329 186 I C 0.066 176.085 176.117 -0.163 0.000 1.378 186 I CA -0.509 60.346 61.300 -0.743 0.000 1.170 186 I CB 1.010 38.416 38.000 -0.991 0.000 1.206 186 I HN -0.135 nan 8.210 nan 0.000 0.432 187 A N 1.040 123.848 122.820 -0.021 0.000 2.599 187 A HA 0.747 5.067 4.320 0.001 0.000 0.290 187 A C -1.193 176.426 177.584 0.058 0.000 1.101 187 A CA -0.842 51.241 52.037 0.077 0.000 0.674 187 A CB 1.221 20.294 19.000 0.122 0.000 1.277 187 A HN 0.216 nan 8.150 nan 0.000 0.419 188 R N 0.153 120.689 120.500 0.059 0.000 2.294 188 R HA 0.556 4.897 4.340 0.001 0.000 0.319 188 R C -1.224 175.082 176.300 0.011 0.000 0.984 188 R CA -0.473 55.649 56.100 0.037 0.000 0.861 188 R CB 1.675 32.001 30.300 0.044 0.000 1.104 188 R HN 0.404 nan 8.270 nan 0.000 0.451 189 V N 5.124 125.035 119.914 -0.005 0.000 2.370 189 V HA 0.464 4.584 4.120 0.001 0.000 0.279 189 V C 0.160 176.239 176.094 -0.025 0.000 1.029 189 V CA -0.563 61.714 62.300 -0.039 0.000 0.870 189 V CB 1.020 32.817 31.823 -0.043 0.000 0.984 189 V HN 0.653 nan 8.190 nan 0.000 0.451 190 R N 2.185 122.667 120.500 -0.031 0.000 2.817 190 R HA 0.592 4.932 4.340 0.001 0.000 0.268 190 R C -0.273 176.012 176.300 -0.025 0.000 1.027 190 R CA -0.684 55.407 56.100 -0.016 0.000 0.928 190 R CB 2.148 32.446 30.300 -0.002 0.000 1.228 190 R HN 0.758 nan 8.270 nan 0.000 0.469 191 S N -0.963 114.727 115.700 -0.017 0.000 2.652 191 S HA 0.172 4.643 4.470 0.001 0.000 0.270 191 S C 1.352 175.938 174.600 -0.023 0.000 1.243 191 S CA -0.751 57.434 58.200 -0.026 0.000 0.999 191 S CB 1.104 64.295 63.200 -0.015 0.000 0.973 191 S HN 0.266 nan 8.310 nan 0.000 0.544 192 V N 1.577 121.470 119.914 -0.035 0.000 2.332 192 V HA -0.178 3.942 4.120 0.001 0.000 0.248 192 V C 2.893 178.984 176.094 -0.006 0.000 1.055 192 V CA 2.354 64.642 62.300 -0.020 0.000 1.038 192 V CB -1.146 30.656 31.823 -0.035 0.000 0.651 192 V HN 1.054 nan 8.190 nan 0.000 0.450 193 E N 0.574 120.768 120.200 -0.011 0.000 2.049 193 E HA -0.295 4.056 4.350 0.001 0.000 0.198 193 E C 2.136 178.734 176.600 -0.003 0.000 1.007 193 E CA 2.177 58.573 56.400 -0.006 0.000 0.809 193 E CB -0.157 29.540 29.700 -0.006 0.000 0.749 193 E HN 0.753 nan 8.360 nan 0.000 0.450 194 E N 0.126 120.325 120.200 -0.002 0.000 2.077 194 E HA -0.150 4.201 4.350 0.001 0.000 0.193 194 E C 2.371 178.974 176.600 0.005 0.000 0.989 194 E CA 1.242 57.643 56.400 0.001 0.000 0.800 194 E CB -0.115 29.586 29.700 0.002 0.000 0.746 194 E HN 0.369 nan 8.360 nan 0.000 0.452 195 I N 0.913 121.490 120.570 0.012 0.000 2.202 195 I HA -0.271 3.899 4.170 0.001 0.000 0.242 195 I C 2.338 178.463 176.117 0.013 0.000 1.091 195 I CA 0.916 62.232 61.300 0.027 0.000 1.368 195 I CB -0.194 37.839 38.000 0.055 0.000 1.058 195 I HN 0.097 nan 8.210 nan 0.000 0.410 196 L N 0.492 121.721 121.223 0.010 0.000 2.042 196 L HA -0.256 4.084 4.340 0.001 0.000 0.210 196 L C 2.264 179.118 176.870 -0.026 0.000 1.076 196 L CA 1.291 56.126 54.840 -0.009 0.000 0.749 196 L CB -0.761 41.297 42.059 -0.002 0.000 0.893 196 L HN 0.349 nan 8.230 nan 0.000 0.432 197 N N -0.012 118.678 118.700 -0.016 0.000 2.289 197 N HA -0.116 4.625 4.740 0.001 0.000 0.184 197 N C 1.663 177.159 175.510 -0.023 0.000 1.016 197 N CA 1.379 54.418 53.050 -0.018 0.000 0.872 197 N CB -0.024 38.457 38.487 -0.010 0.000 0.973 197 N HN 0.324 nan 8.380 nan 0.000 0.433 198 A N -0.051 122.755 122.820 -0.023 0.000 2.178 198 A HA 0.191 4.511 4.320 0.001 0.000 0.211 198 A C 1.197 178.752 177.584 -0.048 0.000 1.157 198 A CA 0.118 52.141 52.037 -0.023 0.000 0.780 198 A CB 0.110 19.107 19.000 -0.007 0.000 0.828 198 A HN 0.104 nan 8.150 nan 0.000 0.476 199 L N 0.000 121.175 121.223 -0.080 0.000 2.949 199 L HA 0.000 4.341 4.340 0.001 0.000 0.249 199 L CA 0.000 54.754 54.840 -0.144 0.000 0.813 199 L CB 0.000 41.905 42.059 -0.257 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502