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 3qka_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVQVERNGP VTTVIINRPQ ARNAVNGPTA AALYSAFAEF DRDESASVAV DATA SEQUENCE LCGNGGTFCA GADLKAFGTA EANAVHRTGP GPMGPSRMML SKPVIAAVSG DATA SEQUENCE YAVAGGLELA LWCDLRVAEQ DAVFGVFCRR WGVPLIDGGT VRLPRLIGHS DATA SEQUENCE RAMDMILTGR AVQADEALAI GLANRVVPNG QARQAAEELA AQLAALPQQC DATA SEQUENCE LRSDRLSALQ QWGLPESAAL DLEFASISRV AAE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.288 176.300 -0.021 0.000 2.045 3 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 4 L N 0.886 122.096 121.223 -0.020 0.000 2.270 4 L HA 0.177 4.571 4.340 0.091 0.000 0.210 4 L C 0.734 177.585 176.870 -0.032 0.000 1.104 4 L CA 0.738 55.563 54.840 -0.025 0.000 0.804 4 L CB 0.215 42.262 42.059 -0.020 0.000 0.937 4 L HN 0.129 nan 8.230 nan 0.000 0.450 5 V N -0.006 119.888 119.914 -0.033 0.000 2.531 5 V HA 0.293 4.467 4.120 0.091 0.000 0.301 5 V C -0.583 175.481 176.094 -0.050 0.000 1.034 5 V CA -0.724 61.547 62.300 -0.048 0.000 0.865 5 V CB 1.828 33.619 31.823 -0.053 0.000 0.995 5 V HN 0.129 nan 8.190 nan 0.000 0.424 6 Q N 2.720 122.487 119.800 -0.055 0.000 2.245 6 Q HA 0.742 5.136 4.340 0.091 0.000 0.256 6 Q C -1.212 174.746 176.000 -0.070 0.000 0.942 6 Q CA -0.707 55.065 55.803 -0.051 0.000 0.896 6 Q CB 2.765 31.481 28.738 -0.038 0.000 1.272 6 Q HN 0.561 nan 8.270 nan 0.000 0.442 7 V N 2.249 122.125 119.914 -0.064 0.000 2.444 7 V HA 0.324 4.498 4.120 0.091 0.000 0.294 7 V C -0.609 175.458 176.094 -0.045 0.000 1.022 7 V CA -0.660 61.596 62.300 -0.075 0.000 0.850 7 V CB 1.615 33.389 31.823 -0.081 0.000 0.992 7 V HN 0.741 nan 8.190 nan 0.000 0.426 8 E N 4.308 124.483 120.200 -0.041 0.000 2.222 8 E HA 0.622 5.027 4.350 0.091 0.000 0.267 8 E C -0.950 175.643 176.600 -0.012 0.000 0.884 8 E CA -0.882 55.506 56.400 -0.021 0.000 0.764 8 E CB 2.620 32.310 29.700 -0.017 0.000 1.169 8 E HN 0.550 nan 8.360 nan 0.000 0.413 9 R N 2.160 122.661 120.500 0.001 0.000 2.494 9 R HA 0.405 4.800 4.340 0.091 0.000 0.305 9 R C -0.659 175.651 176.300 0.017 0.000 0.959 9 R CA -0.929 55.181 56.100 0.016 0.000 0.864 9 R CB 1.208 31.524 30.300 0.027 0.000 1.159 9 R HN 0.282 nan 8.270 nan 0.000 0.446 10 N N 1.688 120.402 118.700 0.022 0.000 2.664 10 N HA 0.220 5.015 4.740 0.091 0.000 0.257 10 N C 0.415 175.942 175.510 0.028 0.000 1.108 10 N CA 0.648 53.711 53.050 0.020 0.000 0.822 10 N CB 1.111 39.608 38.487 0.016 0.000 1.199 10 N HN 0.837 nan 8.380 nan 0.000 0.529 11 G N 4.377 113.194 108.800 0.027 0.000 2.660 11 G HA2 -0.313 3.702 3.960 0.091 0.000 0.321 11 G HA3 -0.313 3.702 3.960 0.091 0.000 0.321 11 G C -1.465 173.461 174.900 0.044 0.000 1.246 11 G CA 0.422 45.540 45.100 0.030 0.000 1.000 11 G HN 0.549 nan 8.290 nan 0.000 0.550 12 P HA 0.302 nan 4.420 nan 0.000 0.249 12 P C 0.197 177.561 177.300 0.106 0.000 1.229 12 P CA 0.479 63.623 63.100 0.072 0.000 0.788 12 P CB 0.198 31.933 31.700 0.058 0.000 1.072 13 V N 0.698 120.659 119.914 0.080 0.000 2.350 13 V HA 0.236 4.411 4.120 0.091 0.000 0.276 13 V C 0.343 176.471 176.094 0.057 0.000 1.028 13 V CA -0.031 62.313 62.300 0.074 0.000 0.860 13 V CB 1.248 33.096 31.823 0.042 0.000 0.990 13 V HN -0.060 nan 8.190 nan 0.000 0.453 14 T N 3.814 118.398 114.554 0.050 0.000 2.767 14 T HA 0.357 4.761 4.350 0.091 0.000 0.284 14 T C 0.200 174.848 174.700 -0.087 0.000 0.973 14 T CA -0.190 61.907 62.100 -0.004 0.000 0.996 14 T CB 0.961 69.854 68.868 0.042 0.000 0.927 14 T HN 0.682 nan 8.240 nan 0.000 0.456 15 T N 3.399 117.916 114.554 -0.062 0.000 2.767 15 T HA 0.467 4.872 4.350 0.091 0.000 0.284 15 T C -0.053 174.585 174.700 -0.103 0.000 0.973 15 T CA -0.517 61.546 62.100 -0.063 0.000 0.996 15 T CB 0.827 69.681 68.868 -0.024 0.000 0.927 15 T HN 0.306 nan 8.240 nan 0.000 0.456 16 V N 5.407 125.244 119.914 -0.127 0.000 2.370 16 V HA 0.503 4.677 4.120 0.091 0.000 0.283 16 V C -0.238 175.810 176.094 -0.077 0.000 1.023 16 V CA -0.780 61.408 62.300 -0.187 0.000 0.857 16 V CB 1.045 32.603 31.823 -0.442 0.000 0.985 16 V HN 0.771 nan 8.190 nan 0.000 0.443 17 I N 5.618 126.142 120.570 -0.076 0.000 2.389 17 I HA 0.451 4.675 4.170 0.091 0.000 0.288 17 I C -0.130 175.948 176.117 -0.067 0.000 0.999 17 I CA -0.361 60.909 61.300 -0.051 0.000 1.129 17 I CB 1.765 39.742 38.000 -0.037 0.000 1.288 17 I HN 0.419 nan 8.210 nan 0.000 0.444 18 I N 5.328 125.846 120.570 -0.087 0.000 2.517 18 I HA 0.051 4.275 4.170 0.091 0.000 0.285 18 I C 0.382 176.457 176.117 -0.070 0.000 1.106 18 I CA 0.266 61.510 61.300 -0.094 0.000 1.402 18 I CB 0.271 38.179 38.000 -0.154 0.000 1.399 18 I HN 0.581 nan 8.210 nan 0.000 0.535 19 N N 6.848 125.516 118.700 -0.054 0.000 2.914 19 N HA 0.216 5.011 4.740 0.091 0.000 0.304 19 N C -0.542 174.946 175.510 -0.037 0.000 1.727 19 N CA -0.321 52.704 53.050 -0.041 0.000 0.986 19 N CB 0.310 38.777 38.487 -0.034 0.000 1.297 19 N HN 0.398 nan 8.380 nan 0.000 0.490 20 R N 1.249 121.724 120.500 -0.042 0.000 2.782 20 R HA 0.236 4.630 4.340 0.091 0.000 0.293 20 R C -1.916 174.363 176.300 -0.034 0.000 1.333 20 R CA -1.233 54.844 56.100 -0.038 0.000 1.479 20 R CB 1.176 31.449 30.300 -0.045 0.000 1.306 20 R HN 0.322 nan 8.270 nan 0.000 0.654 21 P HA -0.226 nan 4.420 nan 0.000 0.219 21 P C 1.273 178.562 177.300 -0.018 0.000 1.146 21 P CA 1.169 64.259 63.100 -0.017 0.000 0.808 21 P CB 0.291 31.985 31.700 -0.010 0.000 0.779 22 Q N 0.287 120.073 119.800 -0.024 0.000 2.364 22 Q HA -0.052 4.343 4.340 0.091 0.000 0.209 22 Q C 1.282 177.259 176.000 -0.038 0.000 0.977 22 Q CA 1.815 57.602 55.803 -0.027 0.000 0.885 22 Q CB -0.877 27.845 28.738 -0.028 0.000 0.941 22 Q HN 0.221 nan 8.270 nan 0.000 0.464 23 A N 0.627 123.421 122.820 -0.044 0.000 2.594 23 A HA 0.396 4.771 4.320 0.091 0.000 0.287 23 A C 0.148 177.700 177.584 -0.054 0.000 1.227 23 A CA -0.289 51.712 52.037 -0.061 0.000 0.952 23 A CB 0.054 19.011 19.000 -0.072 0.000 1.161 23 A HN 0.351 nan 8.150 nan 0.000 0.524 24 R N 0.064 120.545 120.500 -0.030 0.000 3.758 24 R HA -0.198 4.197 4.340 0.091 0.000 0.299 24 R C -0.059 176.233 176.300 -0.012 0.000 1.182 24 R CA 0.581 56.677 56.100 -0.007 0.000 0.809 24 R CB -2.087 28.211 30.300 -0.003 0.000 1.249 24 R HN 0.593 nan 8.270 nan 0.000 0.497 25 N N -2.871 115.809 118.700 -0.034 0.000 2.741 25 N HA -0.197 4.597 4.740 0.091 0.000 0.250 25 N C -0.005 175.469 175.510 -0.060 0.000 1.115 25 N CA 1.354 54.370 53.050 -0.056 0.000 0.724 25 N CB -1.124 37.319 38.487 -0.074 0.000 1.090 25 N HN 0.624 nan 8.380 nan 0.000 0.558 26 A N -0.059 122.728 122.820 -0.054 0.000 2.531 26 A HA 0.358 4.732 4.320 0.091 0.000 0.236 26 A C 0.708 178.259 177.584 -0.056 0.000 1.062 26 A CA 0.132 52.134 52.037 -0.057 0.000 0.760 26 A CB 0.624 19.566 19.000 -0.097 0.000 0.995 26 A HN 0.099 nan 8.150 nan 0.000 0.501 27 V N 4.945 124.836 119.914 -0.037 0.000 2.347 27 V HA 0.238 4.413 4.120 0.091 0.000 0.280 27 V C 0.112 176.198 176.094 -0.012 0.000 1.021 27 V CA -0.723 61.562 62.300 -0.026 0.000 0.847 27 V CB 0.694 32.509 31.823 -0.014 0.000 0.990 27 V HN 1.083 nan 8.190 nan 0.000 0.444 28 N N 4.243 122.932 118.700 -0.017 0.000 2.566 28 N HA 0.378 5.173 4.740 0.091 0.000 0.299 28 N C 1.384 176.904 175.510 0.017 0.000 1.277 28 N CA -0.084 52.965 53.050 -0.001 0.000 0.965 28 N CB 0.368 38.842 38.487 -0.021 0.000 1.142 28 N HN 0.386 nan 8.380 nan 0.000 0.596 29 G N -0.300 108.516 108.800 0.027 0.000 2.514 29 G HA2 -0.182 3.833 3.960 0.091 0.000 0.217 29 G HA3 -0.182 3.833 3.960 0.091 0.000 0.217 29 G C -0.940 173.970 174.900 0.016 0.000 1.198 29 G CA 0.995 46.109 45.100 0.024 0.000 0.780 29 G HN 0.559 nan 8.290 nan 0.000 0.565 30 P HA -0.027 nan 4.420 nan 0.000 0.216 30 P C 2.049 179.355 177.300 0.010 0.000 1.153 30 P CA 1.747 64.852 63.100 0.009 0.000 0.848 30 P CB -0.271 31.431 31.700 0.003 0.000 0.787 31 T N -0.334 114.222 114.554 0.003 0.000 2.708 31 T HA -0.140 4.264 4.350 0.091 0.000 0.266 31 T C 1.937 176.646 174.700 0.015 0.000 1.037 31 T CA 1.705 63.805 62.100 -0.000 0.000 1.146 31 T CB -1.022 67.837 68.868 -0.015 0.000 0.865 31 T HN 0.051 nan 8.240 nan 0.000 0.435 32 A N 1.378 124.210 122.820 0.019 0.000 1.972 32 A HA 0.138 4.512 4.320 0.091 0.000 0.219 32 A C 2.610 180.232 177.584 0.065 0.000 1.169 32 A CA 1.818 53.875 52.037 0.033 0.000 0.635 32 A CB -0.997 18.015 19.000 0.019 0.000 0.810 32 A HN 0.517 nan 8.150 nan 0.000 0.446 33 A N -0.283 122.567 122.820 0.050 0.000 1.930 33 A HA 0.231 4.606 4.320 0.091 0.000 0.217 33 A C 2.460 180.112 177.584 0.113 0.000 1.175 33 A CA 1.832 53.911 52.037 0.070 0.000 0.627 33 A CB -0.864 18.156 19.000 0.035 0.000 0.815 33 A HN 1.004 nan 8.150 nan 0.000 0.443 34 A N -0.382 122.479 122.820 0.069 0.000 1.968 34 A HA 0.068 4.442 4.320 0.091 0.000 0.217 34 A C 2.136 179.750 177.584 0.050 0.000 1.169 34 A CA 1.240 53.307 52.037 0.050 0.000 0.638 34 A CB -0.495 18.514 19.000 0.014 0.000 0.812 34 A HN 0.455 nan 8.150 nan 0.000 0.446 35 L N -2.134 119.132 121.223 0.073 0.000 2.027 35 L HA -0.188 4.206 4.340 0.091 0.000 0.206 35 L C 2.569 179.567 176.870 0.214 0.000 1.074 35 L CA 1.840 56.745 54.840 0.109 0.000 0.745 35 L CB -0.663 41.478 42.059 0.137 0.000 0.898 35 L HN 0.600 nan 8.230 nan 0.000 0.433 36 Y N 0.619 120.974 120.300 0.091 0.000 2.128 36 Y HA -0.320 4.280 4.550 0.084 0.000 0.284 36 Y C 2.817 178.793 175.900 0.127 0.000 1.154 36 Y CA 2.037 60.202 58.100 0.108 0.000 1.149 36 Y CB -0.182 38.306 38.460 0.047 0.000 0.976 36 Y HN 0.075 nan 8.280 nan 0.000 0.505 37 S N 0.381 116.203 115.700 0.203 0.000 2.370 37 S HA -0.247 4.278 4.470 0.091 0.000 0.226 37 S C 2.242 176.847 174.600 0.009 0.000 1.033 37 S CA 1.138 59.397 58.200 0.099 0.000 1.011 37 S CB -0.872 62.392 63.200 0.107 0.000 0.852 37 S HN 0.655 nan 8.310 nan 0.000 0.457 38 A N 0.730 123.528 122.820 -0.035 0.000 1.902 38 A HA -0.018 4.357 4.320 0.091 0.000 0.217 38 A C 1.820 179.324 177.584 -0.133 0.000 1.181 38 A CA 1.321 53.270 52.037 -0.147 0.000 0.623 38 A CB -0.758 18.052 19.000 -0.317 0.000 0.818 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 F N -0.184 119.797 119.950 0.052 0.000 2.293 39 F HA 0.111 4.711 4.527 0.123 0.000 0.297 39 F C 2.673 178.532 175.800 0.098 0.000 1.089 39 F CA 0.493 58.581 58.000 0.148 0.000 1.377 39 F CB -0.434 38.669 39.000 0.172 0.000 1.051 39 F HN 0.251 nan 8.300 nan 0.000 0.511 40 A N -0.133 122.708 122.820 0.036 0.000 1.897 40 A HA -0.149 4.225 4.320 0.091 0.000 0.215 40 A C 2.130 179.730 177.584 0.027 0.000 1.181 40 A CA 1.505 53.509 52.037 -0.054 0.000 0.620 40 A CB -0.640 18.226 19.000 -0.222 0.000 0.821 40 A HN 0.376 nan 8.150 nan 0.000 0.443 41 E N -1.165 119.061 120.200 0.044 0.000 2.077 41 E HA -0.176 4.228 4.350 0.091 0.000 0.193 41 E C 1.738 178.387 176.600 0.082 0.000 0.989 41 E CA 1.326 57.754 56.400 0.047 0.000 0.800 41 E CB -0.298 29.424 29.700 0.037 0.000 0.746 41 E HN 0.728 nan 8.360 nan 0.000 0.452 42 F N 2.460 122.415 119.950 0.010 0.000 2.069 42 F HA -0.242 4.338 4.527 0.088 0.000 0.298 42 F C 1.899 177.737 175.800 0.063 0.000 1.113 42 F CA 1.957 59.982 58.000 0.041 0.000 1.214 42 F CB -0.405 38.649 39.000 0.090 0.000 0.978 42 F HN -0.106 nan 8.300 nan 0.000 0.474 43 D N -0.000 120.283 120.400 -0.195 0.000 2.158 43 D HA -0.188 4.507 4.640 0.091 0.000 0.197 43 D C 2.295 178.451 176.300 -0.241 0.000 0.995 43 D CA 1.368 55.180 54.000 -0.313 0.000 0.846 43 D CB -0.180 40.603 40.800 -0.028 0.000 0.941 43 D HN 0.315 nan 8.370 nan 0.000 0.456 44 R N -0.234 120.188 120.500 -0.131 0.000 2.200 44 R HA -0.012 4.383 4.340 0.091 0.000 0.208 44 R C 0.106 176.352 176.300 -0.091 0.000 1.033 44 R CA 0.236 56.286 56.100 -0.083 0.000 1.000 44 R CB 0.088 30.367 30.300 -0.035 0.000 0.906 44 R HN 0.109 nan 8.270 nan 0.000 0.462 45 D N 1.575 121.905 120.400 -0.116 0.000 2.416 45 D HA 0.007 4.702 4.640 0.091 0.000 0.240 45 D C 1.086 177.323 176.300 -0.105 0.000 1.250 45 D CA 0.303 54.254 54.000 -0.081 0.000 0.967 45 D CB 0.915 41.693 40.800 -0.038 0.000 1.059 45 D HN 0.289 nan 8.370 nan 0.000 0.512 46 E N 1.984 122.140 120.200 -0.073 0.000 2.233 46 E HA -0.242 4.163 4.350 0.091 0.000 0.199 46 E C 1.728 178.300 176.600 -0.047 0.000 1.004 46 E CA 1.774 58.136 56.400 -0.063 0.000 0.819 46 E CB -0.616 29.059 29.700 -0.040 0.000 0.738 46 E HN 0.515 nan 8.360 nan 0.000 0.478 47 S N -1.130 114.553 115.700 -0.029 0.000 2.593 47 S HA 0.587 5.112 4.470 0.091 0.000 0.217 47 S C 1.071 175.681 174.600 0.016 0.000 0.966 47 S CA 0.356 58.553 58.200 -0.005 0.000 0.914 47 S CB 0.126 63.329 63.200 0.005 0.000 0.776 47 S HN 0.958 nan 8.310 nan 0.000 0.523 48 A N 0.663 123.486 122.820 0.005 0.000 2.290 48 A HA 0.766 5.140 4.320 0.091 0.000 0.310 48 A C 0.815 178.429 177.584 0.050 0.000 1.202 48 A CA -0.575 51.515 52.037 0.089 0.000 0.837 48 A CB 1.185 20.305 19.000 0.200 0.000 1.139 48 A HN 0.276 nan 8.150 nan 0.000 0.509 49 S N 0.526 116.326 115.700 0.167 0.000 2.566 49 S HA 0.246 4.771 4.470 0.091 0.000 0.234 49 S C 0.265 175.043 174.600 0.296 0.000 1.075 49 S CA 0.439 58.724 58.200 0.141 0.000 0.926 49 S CB 0.362 63.614 63.200 0.087 0.000 0.811 49 S HN 0.582 nan 8.310 nan 0.000 0.518 50 V N 1.365 121.499 119.914 0.366 0.000 2.760 50 V HA 0.801 4.975 4.120 0.091 0.000 0.309 50 V C -0.606 175.540 176.094 0.087 0.000 1.077 50 V CA -1.015 61.450 62.300 0.275 0.000 0.910 50 V CB 1.541 33.435 31.823 0.119 0.000 1.008 50 V HN 0.353 nan 8.190 nan 0.000 0.424 51 A N 3.677 126.347 122.820 -0.250 0.000 2.294 51 A HA 0.954 5.329 4.320 0.091 0.000 0.330 51 A C -0.900 176.604 177.584 -0.133 0.000 1.133 51 A CA -0.642 51.120 52.037 -0.459 0.000 0.836 51 A CB 1.731 20.153 19.000 -0.963 0.000 1.190 51 A HN 0.766 nan 8.150 nan 0.000 0.492 52 V N 1.562 121.441 119.914 -0.057 0.000 2.577 52 V HA 0.449 4.623 4.120 0.091 0.000 0.303 52 V C -1.079 175.084 176.094 0.115 0.000 1.042 52 V CA -0.428 61.894 62.300 0.036 0.000 0.872 52 V CB 1.424 33.262 31.823 0.025 0.000 0.998 52 V HN 0.820 nan 8.190 nan 0.000 0.423 53 L N 6.841 128.200 121.223 0.227 0.000 2.322 53 L HA 0.957 5.351 4.340 0.091 0.000 0.281 53 L C -0.277 176.803 176.870 0.349 0.000 1.014 53 L CA 0.099 55.134 54.840 0.326 0.000 0.815 53 L CB 1.130 43.496 42.059 0.512 0.000 1.247 53 L HN 1.009 nan 8.230 nan 0.000 0.421 54 C N 1.488 120.906 119.300 0.197 0.000 3.332 54 C HA 0.992 5.506 4.460 0.091 0.000 0.329 54 C C 0.063 175.046 174.990 -0.011 0.000 1.434 54 C CA -0.293 58.847 59.018 0.202 0.000 1.314 54 C CB 1.169 29.000 27.740 0.151 0.000 1.664 54 C HN 1.113 nan 8.230 nan 0.000 0.457 55 G N 1.013 109.818 108.800 0.008 0.000 2.448 55 G HA2 0.572 4.587 3.960 0.091 0.000 0.324 55 G HA3 0.572 4.587 3.960 0.091 0.000 0.324 55 G C -1.102 173.796 174.900 -0.003 0.000 1.203 55 G CA -0.387 44.678 45.100 -0.058 0.000 0.954 55 G HN 0.831 nan 8.290 nan 0.000 0.480 56 N N -0.389 118.300 118.700 -0.018 0.000 2.518 56 N HA 0.433 5.227 4.740 0.091 0.000 0.266 56 N C 1.160 176.672 175.510 0.002 0.000 1.196 56 N CA 1.128 54.175 53.050 -0.006 0.000 0.947 56 N CB 1.400 39.879 38.487 -0.014 0.000 1.098 56 N HN 1.169 nan 8.380 nan 0.000 0.450 57 G N 0.490 109.296 108.800 0.009 0.000 2.141 57 G HA2 -0.120 3.894 3.960 0.091 0.000 0.231 57 G HA3 -0.120 3.894 3.960 0.091 0.000 0.231 57 G C 0.708 175.620 174.900 0.020 0.000 0.984 57 G CA 0.314 45.421 45.100 0.011 0.000 0.660 57 G HN 1.274 nan 8.290 nan 0.000 0.525 58 G N -2.284 106.531 108.800 0.025 0.000 2.176 58 G HA2 0.136 4.151 3.960 0.091 0.000 0.232 58 G HA3 0.136 4.151 3.960 0.091 0.000 0.232 58 G C 0.367 175.291 174.900 0.039 0.000 0.986 58 G CA 1.355 46.471 45.100 0.026 0.000 0.643 58 G HN 1.922 nan 8.290 nan 0.000 0.522 59 T N -1.439 113.150 114.554 0.058 0.000 2.906 59 T HA 0.613 5.017 4.350 0.091 0.000 0.295 59 T C 0.616 175.388 174.700 0.120 0.000 1.061 59 T CA 0.126 62.283 62.100 0.094 0.000 1.000 59 T CB 1.560 70.504 68.868 0.126 0.000 1.103 59 T HN 0.446 nan 8.240 nan 0.000 0.486 60 F N 2.571 122.515 119.950 -0.011 0.000 2.092 60 F HA 0.486 5.059 4.527 0.076 0.000 0.286 60 F C 0.805 176.615 175.800 0.017 0.000 1.116 60 F CA 0.294 58.288 58.000 -0.010 0.000 1.185 60 F CB 0.276 39.243 39.000 -0.054 0.000 1.034 60 F HN 0.627 nan 8.300 nan 0.000 0.479 61 C N 0.399 119.745 119.300 0.077 0.000 3.135 61 C HA 0.599 5.114 4.460 0.091 0.000 0.428 61 C C 0.709 175.760 174.990 0.101 0.000 0.972 61 C CA -0.533 58.467 59.018 -0.030 0.000 1.218 61 C CB 0.138 27.765 27.740 -0.188 0.000 1.595 61 C HN 0.678 nan 8.230 nan 0.000 0.576 62 A N 3.503 126.363 122.820 0.066 0.000 2.235 62 A HA 0.587 4.962 4.320 0.091 0.000 0.208 62 A C 1.430 179.118 177.584 0.173 0.000 1.172 62 A CA 1.621 53.719 52.037 0.102 0.000 0.786 62 A CB -0.805 18.216 19.000 0.035 0.000 0.804 62 A HN 2.756 nan 8.150 nan 0.000 0.479 63 G N -1.729 107.150 108.800 0.132 0.000 2.500 63 G HA2 0.380 4.395 3.960 0.091 0.000 0.209 63 G HA3 0.380 4.395 3.960 0.091 0.000 0.209 63 G C 0.135 175.092 174.900 0.095 0.000 1.283 63 G CA -0.412 44.791 45.100 0.171 0.000 0.960 63 G HN 1.564 nan 8.290 nan 0.000 0.528 64 A N -0.218 122.681 122.820 0.131 0.000 2.445 64 A HA 0.500 4.875 4.320 0.091 0.000 0.242 64 A C 0.446 177.973 177.584 -0.095 0.000 1.075 64 A CA 0.825 52.913 52.037 0.085 0.000 0.777 64 A CB 0.368 19.524 19.000 0.260 0.000 1.013 64 A HN 0.893 nan 8.150 nan 0.000 0.493 65 D N 2.212 122.512 120.400 -0.167 0.000 2.338 65 D HA 0.170 4.864 4.640 0.091 0.000 0.255 65 D C 1.059 176.969 176.300 -0.649 0.000 1.237 65 D CA -0.003 53.812 54.000 -0.307 0.000 0.883 65 D CB 0.519 41.199 40.800 -0.200 0.000 1.087 65 D HN 0.479 nan 8.370 nan 0.000 0.485 66 L N 3.424 124.205 121.223 -0.738 0.000 2.201 66 L HA -0.117 4.278 4.340 0.091 0.000 0.212 66 L C 2.078 178.489 176.870 -0.765 0.000 1.105 66 L CA 0.715 54.925 54.840 -1.050 0.000 0.775 66 L CB -0.192 41.453 42.059 -0.690 0.000 0.913 66 L HN 0.211 nan 8.230 nan 0.000 0.440 67 K N 0.190 120.311 120.400 -0.464 0.000 2.400 67 K HA 0.127 4.502 4.320 0.091 0.000 0.194 67 K C 1.814 178.299 176.600 -0.191 0.000 1.033 67 K CA 0.782 56.910 56.287 -0.266 0.000 1.021 67 K CB 0.189 32.569 32.500 -0.199 0.000 0.808 67 K HN 0.175 nan 8.250 nan 0.000 0.505 68 A N 0.610 123.291 122.820 -0.232 0.000 2.178 68 A HA 0.097 4.472 4.320 0.091 0.000 0.211 68 A C 0.260 177.886 177.584 0.071 0.000 1.157 68 A CA -0.159 51.829 52.037 -0.082 0.000 0.780 68 A CB -0.273 18.689 19.000 -0.062 0.000 0.828 68 A HN 0.017 nan 8.150 nan 0.000 0.476 69 F N 0.176 120.100 119.950 -0.043 0.000 2.629 69 F HA 0.365 4.944 4.527 0.086 0.000 0.377 69 F C 1.764 177.544 175.800 -0.032 0.000 1.101 69 F CA 0.972 58.950 58.000 -0.036 0.000 1.301 69 F CB -0.526 38.454 39.000 -0.033 0.000 1.062 69 F HN 0.325 nan 8.300 nan 0.000 0.583 70 G N 1.342 110.237 108.800 0.157 0.000 2.234 70 G HA2 -0.285 3.729 3.960 0.091 0.000 0.260 70 G HA3 -0.285 3.729 3.960 0.091 0.000 0.260 70 G C 0.412 175.341 174.900 0.047 0.000 0.987 70 G CA 0.429 45.569 45.100 0.068 0.000 0.625 70 G HN 0.993 nan 8.290 nan 0.000 0.532 71 T N -2.358 112.229 114.554 0.056 0.000 2.862 71 T HA 0.749 5.154 4.350 0.091 0.000 0.276 71 T C 1.735 176.451 174.700 0.027 0.000 0.974 71 T CA 0.536 62.654 62.100 0.030 0.000 0.966 71 T CB 1.599 70.479 68.868 0.019 0.000 1.072 71 T HN 1.428 nan 8.240 nan 0.000 0.538 72 A N 0.122 122.952 122.820 0.016 0.000 2.076 72 A HA -0.031 4.344 4.320 0.091 0.000 0.220 72 A C 1.767 179.361 177.584 0.017 0.000 1.160 72 A CA 1.489 53.535 52.037 0.015 0.000 0.653 72 A CB -0.888 18.118 19.000 0.009 0.000 0.801 72 A HN 0.888 nan 8.150 nan 0.000 0.455 73 E N -0.350 119.861 120.200 0.018 0.000 2.465 73 E HA 0.447 4.852 4.350 0.091 0.000 0.195 73 E C 0.561 177.181 176.600 0.035 0.000 1.028 73 E CA 0.376 56.786 56.400 0.016 0.000 0.899 73 E CB 0.243 29.944 29.700 0.001 0.000 1.032 73 E HN 0.574 nan 8.360 nan 0.000 0.468 74 A N 0.969 123.824 122.820 0.058 0.000 2.425 74 A HA 0.171 4.546 4.320 0.091 0.000 0.242 74 A C -0.038 177.593 177.584 0.080 0.000 1.077 74 A CA -0.514 51.592 52.037 0.115 0.000 0.781 74 A CB 0.034 19.107 19.000 0.122 0.000 1.020 74 A HN 0.218 nan 8.150 nan 0.000 0.494 75 N N 0.479 119.250 118.700 0.118 0.000 2.407 75 N HA 0.360 5.155 4.740 0.091 0.000 0.250 75 N C 0.106 175.600 175.510 -0.027 0.000 1.236 75 N CA 0.818 53.901 53.050 0.055 0.000 0.879 75 N CB 0.466 39.008 38.487 0.091 0.000 1.088 75 N HN 0.834 nan 8.380 nan 0.000 0.450 76 A N 1.698 124.490 122.820 -0.046 0.000 2.450 76 A HA 0.287 4.661 4.320 0.091 0.000 0.255 76 A C -0.226 177.205 177.584 -0.254 0.000 1.096 76 A CA -0.452 51.495 52.037 -0.151 0.000 0.778 76 A CB 0.172 19.193 19.000 0.035 0.000 1.031 76 A HN 0.501 nan 8.150 nan 0.000 0.494 77 V N 5.253 124.885 119.914 -0.470 0.000 2.250 77 V HA 0.318 4.492 4.120 0.091 0.000 0.268 77 V C -0.586 175.241 176.094 -0.445 0.000 1.043 77 V CA -0.208 61.885 62.300 -0.343 0.000 0.814 77 V CB -0.506 31.166 31.823 -0.252 0.000 1.072 77 V HN 0.977 nan 8.190 nan 0.000 0.451 78 H N 1.357 120.400 119.070 -0.044 0.000 2.690 78 H HA 0.488 5.097 4.556 0.090 0.000 0.368 78 H C 0.959 176.269 175.328 -0.030 0.000 1.150 78 H CA -0.882 55.144 56.048 -0.038 0.000 1.174 78 H CB 2.102 31.839 29.762 -0.042 0.000 1.684 78 H HN 0.258 nan 8.280 nan 0.000 0.538 79 R N 0.530 121.098 120.500 0.113 0.000 2.105 79 R HA -0.093 4.302 4.340 0.091 0.000 0.239 79 R C 0.315 176.644 176.300 0.049 0.000 1.135 79 R CA 1.887 58.021 56.100 0.056 0.000 0.967 79 R CB 0.026 30.350 30.300 0.041 0.000 0.861 79 R HN 0.778 nan 8.270 nan 0.000 0.442 80 T N -4.076 110.509 114.554 0.051 0.000 2.883 80 T HA 0.652 5.057 4.350 0.091 0.000 0.284 80 T C 0.541 175.246 174.700 0.009 0.000 1.041 80 T CA -0.393 61.721 62.100 0.022 0.000 1.007 80 T CB 1.813 70.681 68.868 -0.001 0.000 1.220 80 T HN 0.418 nan 8.240 nan 0.000 0.552 81 G N 1.283 110.076 108.800 -0.013 0.000 2.598 81 G HA2 -0.055 3.960 3.960 0.091 0.000 0.244 81 G HA3 -0.055 3.960 3.960 0.091 0.000 0.244 81 G C -2.691 172.175 174.900 -0.056 0.000 1.302 81 G CA -0.503 44.563 45.100 -0.055 0.000 0.903 81 G HN 0.918 nan 8.290 nan 0.000 0.575 82 P HA 0.446 nan 4.420 nan 0.000 0.267 82 P C 0.852 178.121 177.300 -0.052 0.000 1.200 82 P CA 0.740 63.741 63.100 -0.166 0.000 0.772 82 P CB 0.276 31.707 31.700 -0.447 0.000 0.855 83 G N 2.496 111.280 108.800 -0.027 0.000 2.634 83 G HA2 0.174 4.189 3.960 0.091 0.000 0.255 83 G HA3 0.174 4.189 3.960 0.091 0.000 0.255 83 G C -1.670 173.211 174.900 -0.030 0.000 1.205 83 G CA -0.992 44.092 45.100 -0.028 0.000 0.884 83 G HN 0.298 nan 8.290 nan 0.000 0.549 84 P HA -0.094 nan 4.420 nan 0.000 0.216 84 P C 1.984 179.285 177.300 0.003 0.000 1.150 84 P CA 1.219 64.312 63.100 -0.012 0.000 0.837 84 P CB 0.140 31.839 31.700 -0.000 0.000 0.786 85 M N -2.601 116.994 119.600 -0.009 0.000 2.595 85 M HA 0.198 4.733 4.480 0.091 0.000 0.248 85 M C 1.512 177.790 176.300 -0.037 0.000 1.119 85 M CA 1.111 56.402 55.300 -0.015 0.000 1.079 85 M CB -1.039 31.548 32.600 -0.022 0.000 1.472 85 M HN 0.122 nan 8.290 nan 0.000 0.501 86 G N 1.120 109.898 108.800 -0.037 0.000 2.992 86 G HA2 -0.160 3.855 3.960 0.091 0.000 0.229 86 G HA3 -0.160 3.855 3.960 0.091 0.000 0.229 86 G C -1.976 172.947 174.900 0.039 0.000 1.969 86 G CA 0.002 45.115 45.100 0.021 0.000 1.603 86 G HN 0.267 nan 8.290 nan 0.000 0.573 87 P HA 0.186 nan 4.420 nan 0.000 0.262 87 P C 1.498 178.259 177.300 -0.898 0.000 1.304 87 P CA 1.620 64.448 63.100 -0.454 0.000 0.859 87 P CB 0.431 31.644 31.700 -0.812 0.000 1.310 88 S N 0.254 115.572 115.700 -0.636 0.000 2.447 88 S HA -0.036 4.488 4.470 0.091 0.000 0.233 88 S C 1.800 176.257 174.600 -0.240 0.000 1.006 88 S CA 0.450 58.297 58.200 -0.589 0.000 0.957 88 S CB -0.717 62.333 63.200 -0.250 0.000 0.773 88 S HN 0.162 nan 8.310 nan 0.000 0.507 89 R N 0.035 120.475 120.500 -0.101 0.000 2.334 89 R HA 0.376 4.771 4.340 0.091 0.000 0.216 89 R C 0.062 176.440 176.300 0.130 0.000 0.905 89 R CA -0.040 56.087 56.100 0.045 0.000 1.064 89 R CB -0.083 30.250 30.300 0.054 0.000 1.046 89 R HN 0.440 nan 8.270 nan 0.000 0.508 90 M N 0.878 120.566 119.600 0.146 0.000 2.233 90 M HA 0.181 4.715 4.480 0.091 0.000 0.350 90 M C 0.010 176.532 176.300 0.369 0.000 1.176 90 M CA 0.459 55.910 55.300 0.252 0.000 1.150 90 M CB 1.183 33.928 32.600 0.241 0.000 1.530 90 M HN -0.046 nan 8.290 nan 0.000 0.459 91 M N 4.552 124.294 119.600 0.237 0.000 2.036 91 M HA 0.430 4.964 4.480 0.091 0.000 0.337 91 M C -1.317 175.070 176.300 0.144 0.000 1.012 91 M CA -0.497 54.913 55.300 0.183 0.000 0.962 91 M CB 0.545 33.221 32.600 0.127 0.000 1.423 91 M HN 0.639 nan 8.290 nan 0.000 0.405 92 L N 2.055 123.366 121.223 0.146 0.000 2.466 92 L HA 0.275 4.670 4.340 0.091 0.000 0.257 92 L C 1.493 178.403 176.870 0.065 0.000 1.189 92 L CA -0.306 54.613 54.840 0.131 0.000 0.813 92 L CB 1.060 43.249 42.059 0.217 0.000 1.118 92 L HN 0.768 nan 8.230 nan 0.000 0.471 93 S N -0.776 114.943 115.700 0.031 0.000 2.562 93 S HA 0.097 4.621 4.470 0.091 0.000 0.221 93 S C 0.393 174.992 174.600 -0.003 0.000 0.975 93 S CA 0.079 58.278 58.200 -0.001 0.000 0.918 93 S CB -0.061 63.119 63.200 -0.034 0.000 0.772 93 S HN 0.604 nan 8.310 nan 0.000 0.531 94 K N 1.423 121.847 120.400 0.040 0.000 2.435 94 K HA 0.554 4.929 4.320 0.091 0.000 0.251 94 K C -3.213 173.508 176.600 0.200 0.000 0.954 94 K CA -2.534 53.816 56.287 0.106 0.000 0.820 94 K CB 1.888 34.413 32.500 0.042 0.000 1.292 94 K HN -0.016 nan 8.250 nan 0.000 0.436 95 P HA 0.191 nan 4.420 nan 0.000 0.277 95 P C -0.885 176.414 177.300 -0.002 0.000 1.240 95 P CA -0.485 62.631 63.100 0.027 0.000 0.798 95 P CB 0.883 32.589 31.700 0.010 0.000 0.979 96 V N 3.169 122.979 119.914 -0.172 0.000 2.588 96 V HA 0.412 4.587 4.120 0.091 0.000 0.304 96 V C 0.271 176.273 176.094 -0.153 0.000 1.042 96 V CA -0.602 61.571 62.300 -0.212 0.000 0.877 96 V CB 1.732 33.297 31.823 -0.429 0.000 0.996 96 V HN 0.366 nan 8.190 nan 0.000 0.425 97 I N 3.485 124.019 120.570 -0.060 0.000 2.354 97 I HA 0.668 4.893 4.170 0.091 0.000 0.292 97 I C 0.542 176.682 176.117 0.038 0.000 0.989 97 I CA -0.536 60.750 61.300 -0.023 0.000 1.188 97 I CB 1.782 39.778 38.000 -0.007 0.000 1.342 97 I HN 0.698 nan 8.210 nan 0.000 0.457 98 A N 5.320 128.159 122.820 0.032 0.000 2.309 98 A HA 0.721 5.096 4.320 0.091 0.000 0.290 98 A C 0.187 177.776 177.584 0.008 0.000 1.206 98 A CA -0.418 51.662 52.037 0.071 0.000 0.850 98 A CB 0.406 19.369 19.000 -0.061 0.000 1.118 98 A HN 0.813 nan 8.150 nan 0.000 0.523 99 A N 3.239 126.121 122.820 0.102 0.000 2.366 99 A HA 0.552 4.927 4.320 0.091 0.000 0.322 99 A C -0.367 177.235 177.584 0.031 0.000 1.397 99 A CA -0.343 51.730 52.037 0.060 0.000 0.984 99 A CB 0.032 19.093 19.000 0.100 0.000 1.149 99 A HN 0.873 nan 8.150 nan 0.000 0.540 100 V N 3.835 123.660 119.914 -0.148 0.000 2.333 100 V HA 0.438 4.612 4.120 0.091 0.000 0.274 100 V C 0.429 176.428 176.094 -0.159 0.000 1.028 100 V CA -0.119 61.989 62.300 -0.319 0.000 0.851 100 V CB 0.783 32.242 31.823 -0.606 0.000 1.000 100 V HN 0.971 nan 8.190 nan 0.000 0.456 101 S N 3.418 119.097 115.700 -0.036 0.000 2.621 101 S HA 0.905 5.430 4.470 0.091 0.000 0.302 101 S C 0.719 175.276 174.600 -0.071 0.000 1.093 101 S CA 0.044 58.217 58.200 -0.045 0.000 1.017 101 S CB 1.813 65.024 63.200 0.018 0.000 1.077 101 S HN 1.632 nan 8.310 nan 0.000 0.517 102 G N 1.226 109.945 108.800 -0.135 0.000 2.660 102 G HA2 -0.289 3.726 3.960 0.091 0.000 0.321 102 G HA3 -0.289 3.726 3.960 0.091 0.000 0.321 102 G C -0.657 174.024 174.900 -0.365 0.000 1.246 102 G CA 0.746 45.721 45.100 -0.208 0.000 1.000 102 G HN 0.913 nan 8.290 nan 0.000 0.550 103 Y N 1.442 121.700 120.300 -0.069 0.000 2.330 103 Y HA 0.596 5.198 4.550 0.086 0.000 0.336 103 Y C 0.771 176.613 175.900 -0.096 0.000 1.036 103 Y CA 0.054 58.073 58.100 -0.134 0.000 1.125 103 Y CB 2.072 40.483 38.460 -0.082 0.000 1.194 103 Y HN 0.842 nan 8.280 nan 0.000 0.469 104 A N 3.945 126.696 122.820 -0.115 0.000 2.399 104 A HA 0.690 5.065 4.320 0.091 0.000 0.327 104 A C -1.073 176.481 177.584 -0.050 0.000 1.367 104 A CA -0.572 51.472 52.037 0.011 0.000 0.842 104 A CB -0.351 18.510 19.000 -0.231 0.000 1.142 104 A HN 0.602 nan 8.150 nan 0.000 0.495 105 V N -0.341 119.557 119.914 -0.028 0.000 2.823 105 V HA 0.940 5.114 4.120 0.091 0.000 0.312 105 V C 0.661 176.753 176.094 -0.004 0.000 1.072 105 V CA -0.155 62.029 62.300 -0.193 0.000 0.937 105 V CB 0.362 31.811 31.823 -0.625 0.000 1.013 105 V HN 2.672 nan 8.190 nan 0.000 0.430 106 A N 3.183 125.980 122.820 -0.039 0.000 5.369 106 A HA -0.176 4.199 4.320 0.091 0.000 0.298 106 A C 1.815 179.465 177.584 0.110 0.000 2.000 106 A CA 2.026 54.088 52.037 0.041 0.000 0.716 106 A CB -2.155 16.944 19.000 0.165 0.000 1.248 106 A HN 2.648 nan 8.150 nan 0.000 0.365 107 G N -1.164 107.734 108.800 0.164 0.000 2.462 107 G HA2 0.137 4.151 3.960 0.091 0.000 0.220 107 G HA3 0.137 4.151 3.960 0.091 0.000 0.220 107 G C 1.719 176.704 174.900 0.142 0.000 1.121 107 G CA 1.992 47.175 45.100 0.138 0.000 0.758 107 G HN 2.027 nan 8.290 nan 0.000 0.559 108 G N 0.663 109.560 108.800 0.161 0.000 2.408 108 G HA2 -0.081 3.934 3.960 0.091 0.000 0.217 108 G HA3 -0.081 3.934 3.960 0.091 0.000 0.217 108 G C 1.692 176.781 174.900 0.314 0.000 1.150 108 G CA 0.927 46.166 45.100 0.231 0.000 0.776 108 G HN 0.421 nan 8.290 nan 0.000 0.542 109 L N 0.690 122.027 121.223 0.188 0.000 2.046 109 L HA 0.051 4.446 4.340 0.091 0.000 0.208 109 L C 2.536 179.516 176.870 0.183 0.000 1.077 109 L CA 1.993 56.937 54.840 0.173 0.000 0.747 109 L CB -0.593 41.529 42.059 0.105 0.000 0.896 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 E N -0.506 119.788 120.200 0.157 0.000 2.110 110 E HA -0.217 4.188 4.350 0.091 0.000 0.193 110 E C 2.275 179.002 176.600 0.213 0.000 0.988 110 E CA 1.423 57.911 56.400 0.146 0.000 0.804 110 E CB -0.251 29.510 29.700 0.102 0.000 0.745 110 E HN 0.527 nan 8.360 nan 0.000 0.458 111 L N 0.447 121.822 121.223 0.253 0.000 2.056 111 L HA -0.157 4.238 4.340 0.091 0.000 0.207 111 L C 2.583 179.746 176.870 0.488 0.000 1.078 111 L CA 0.929 55.980 54.840 0.352 0.000 0.749 111 L CB -0.465 41.771 42.059 0.296 0.000 0.901 111 L HN 0.156 nan 8.230 nan 0.000 0.433 112 A N 0.081 123.151 122.820 0.415 0.000 1.933 112 A HA -0.132 4.242 4.320 0.091 0.000 0.218 112 A C 2.200 179.875 177.584 0.151 0.000 1.175 112 A CA 1.225 53.381 52.037 0.198 0.000 0.628 112 A CB -0.548 18.446 19.000 -0.011 0.000 0.814 112 A HN 0.382 nan 8.150 nan 0.000 0.444 113 L N -2.646 118.676 121.223 0.164 0.000 2.217 113 L HA -0.129 4.265 4.340 0.091 0.000 0.211 113 L C 2.424 179.357 176.870 0.106 0.000 1.107 113 L CA 1.135 56.029 54.840 0.090 0.000 0.783 113 L CB -0.437 41.665 42.059 0.071 0.000 0.919 113 L HN 0.787 nan 8.230 nan 0.000 0.442 114 W N 0.733 122.036 121.300 0.005 0.000 2.436 114 W HA -0.033 4.601 4.660 -0.044 0.000 0.284 114 W C 1.353 177.851 176.519 -0.036 0.000 1.225 114 W CA -0.381 56.953 57.345 -0.018 0.000 1.271 114 W CB -0.140 29.308 29.460 -0.021 0.000 1.114 114 W HN -0.036 nan 8.180 nan 0.000 0.559 115 C N 2.734 121.926 119.300 -0.180 0.000 2.700 115 C HA -0.052 4.462 4.460 0.091 0.000 0.397 115 C C 1.878 176.694 174.990 -0.289 0.000 1.301 115 C CA -0.020 58.770 59.018 -0.380 0.000 2.219 115 C CB 0.436 28.120 27.740 -0.093 0.000 2.699 115 C HN 0.370 nan 8.230 nan 0.000 0.669 116 D N 0.212 120.442 120.400 -0.283 0.000 2.234 116 D HA 0.069 4.764 4.640 0.091 0.000 0.205 116 D C 0.080 176.320 176.300 -0.099 0.000 0.962 116 D CA 1.274 55.170 54.000 -0.172 0.000 0.855 116 D CB 0.276 40.986 40.800 -0.150 0.000 0.951 116 D HN 0.434 nan 8.370 nan 0.000 0.500 117 L N -0.279 120.892 121.223 -0.087 0.000 2.465 117 L HA 0.451 4.845 4.340 0.091 0.000 0.257 117 L C -0.701 176.142 176.870 -0.046 0.000 0.988 117 L CA -0.842 53.964 54.840 -0.056 0.000 0.827 117 L CB 2.674 44.709 42.059 -0.040 0.000 1.397 117 L HN -0.386 nan 8.230 nan 0.000 0.410 118 R N 1.080 121.558 120.500 -0.038 0.000 2.409 118 R HA 0.608 5.003 4.340 0.091 0.000 0.313 118 R C -1.329 174.970 176.300 -0.002 0.000 0.953 118 R CA -0.566 55.522 56.100 -0.019 0.000 0.849 118 R CB 2.328 32.630 30.300 0.002 0.000 1.171 118 R HN 0.237 nan 8.270 nan 0.000 0.458 119 V N 2.860 122.771 119.914 -0.004 0.000 2.350 119 V HA 0.585 4.759 4.120 0.091 0.000 0.276 119 V C -0.075 176.022 176.094 0.006 0.000 1.028 119 V CA -0.638 61.664 62.300 0.003 0.000 0.860 119 V CB 1.374 33.197 31.823 0.001 0.000 0.990 119 V HN 0.882 nan 8.190 nan 0.000 0.453 120 A N 4.450 127.291 122.820 0.036 0.000 2.330 120 A HA 0.712 5.087 4.320 0.091 0.000 0.327 120 A C -0.053 177.530 177.584 -0.001 0.000 1.155 120 A CA -0.699 51.357 52.037 0.033 0.000 0.803 120 A CB 0.684 19.794 19.000 0.182 0.000 1.208 120 A HN 0.802 nan 8.150 nan 0.000 0.477 121 E N 0.793 120.969 120.200 -0.040 0.000 2.373 121 E HA 0.062 4.466 4.350 0.091 0.000 0.263 121 E C 0.412 176.992 176.600 -0.032 0.000 1.073 121 E CA -0.341 56.038 56.400 -0.036 0.000 0.894 121 E CB 0.738 30.409 29.700 -0.048 0.000 1.008 121 E HN 0.753 nan 8.360 nan 0.000 0.420 122 Q N 1.527 121.314 119.800 -0.022 0.000 2.152 122 Q HA -0.217 4.178 4.340 0.091 0.000 0.206 122 Q C 0.545 176.528 176.000 -0.029 0.000 0.985 122 Q CA 1.882 57.676 55.803 -0.015 0.000 0.863 122 Q CB 0.121 28.852 28.738 -0.012 0.000 0.904 122 Q HN 0.444 nan 8.270 nan 0.000 0.422 123 D N -0.631 119.737 120.400 -0.053 0.000 2.340 123 D HA 0.225 4.920 4.640 0.091 0.000 0.217 123 D C -0.389 175.821 176.300 -0.151 0.000 1.081 123 D CA 0.506 54.458 54.000 -0.080 0.000 0.842 123 D CB -0.056 40.702 40.800 -0.070 0.000 0.934 123 D HN 0.330 nan 8.370 nan 0.000 0.511 124 A N 0.399 123.121 122.820 -0.163 0.000 2.425 124 A HA 0.384 4.759 4.320 0.091 0.000 0.242 124 A C 0.160 177.561 177.584 -0.304 0.000 1.077 124 A CA -0.032 51.831 52.037 -0.288 0.000 0.781 124 A CB 0.738 19.549 19.000 -0.316 0.000 1.020 124 A HN 0.003 nan 8.150 nan 0.000 0.494 125 V N 1.592 121.226 119.914 -0.466 0.000 2.638 125 V HA 0.471 4.645 4.120 0.091 0.000 0.306 125 V C -0.944 174.928 176.094 -0.370 0.000 1.052 125 V CA -0.234 61.889 62.300 -0.296 0.000 0.885 125 V CB 1.321 32.978 31.823 -0.275 0.000 0.999 125 V HN 0.726 nan 8.190 nan 0.000 0.424 126 F N 2.064 121.954 119.950 -0.100 0.000 2.425 126 F HA 0.910 5.484 4.527 0.079 0.000 0.331 126 F C 0.822 176.542 175.800 -0.135 0.000 1.085 126 F CA -0.396 57.533 58.000 -0.118 0.000 1.028 126 F CB 2.270 41.214 39.000 -0.094 0.000 1.177 126 F HN 0.653 nan 8.300 nan 0.000 0.487 127 G N 0.113 108.882 108.800 -0.052 0.000 2.655 127 G HA2 0.410 4.424 3.960 0.091 0.000 0.296 127 G HA3 0.410 4.424 3.960 0.091 0.000 0.296 127 G C -1.944 172.930 174.900 -0.043 0.000 1.485 127 G CA -0.766 44.305 45.100 -0.048 0.000 0.869 127 G HN 0.440 nan 8.290 nan 0.000 0.540 128 V N 2.977 122.950 119.914 0.099 0.000 2.071 128 V HA 0.164 4.338 4.120 0.091 0.000 0.254 128 V C 0.817 176.936 176.094 0.040 0.000 1.456 128 V CA -0.144 62.178 62.300 0.035 0.000 1.383 128 V CB -0.818 31.010 31.823 0.008 0.000 1.433 128 V HN 0.603 nan 8.190 nan 0.000 0.499 129 F N 1.417 121.124 119.950 -0.405 0.000 2.558 129 F HA -0.045 4.540 4.527 0.097 0.000 0.298 129 F C 2.439 177.366 175.800 -1.455 0.000 1.119 129 F CA 0.483 58.010 58.000 -0.789 0.000 1.451 129 F CB -0.959 37.612 39.000 -0.716 0.000 1.091 129 F HN 0.601 nan 8.300 nan 0.000 0.563 130 C N -0.621 118.159 119.300 -0.866 0.000 2.422 130 C HA -0.062 4.452 4.460 0.091 0.000 0.286 130 C C 2.747 177.590 174.990 -0.245 0.000 1.412 130 C CA 0.259 58.985 59.018 -0.486 0.000 1.786 130 C CB -1.613 26.108 27.740 -0.031 0.000 1.835 130 C HN 0.342 nan 8.230 nan 0.000 0.533 131 R N 1.706 122.057 120.500 -0.248 0.000 2.083 131 R HA -0.096 4.298 4.340 0.091 0.000 0.237 131 R C 2.556 178.764 176.300 -0.155 0.000 1.137 131 R CA 1.751 57.762 56.100 -0.148 0.000 0.951 131 R CB -0.830 29.399 30.300 -0.117 0.000 0.851 131 R HN 0.588 nan 8.270 nan 0.000 0.434 132 R N -0.744 119.582 120.500 -0.290 0.000 2.075 132 R HA -0.104 4.291 4.340 0.091 0.000 0.232 132 R C 1.407 177.721 176.300 0.024 0.000 1.126 132 R CA 1.613 57.604 56.100 -0.181 0.000 0.963 132 R CB -0.237 29.907 30.300 -0.262 0.000 0.858 132 R HN 0.368 nan 8.270 nan 0.000 0.435 133 W N -0.173 121.137 121.300 0.017 0.000 2.937 133 W HA 0.240 4.954 4.660 0.091 0.000 0.245 133 W C 1.015 177.562 176.519 0.047 0.000 1.306 133 W CA 0.742 58.106 57.345 0.032 0.000 1.470 133 W CB -0.818 28.673 29.460 0.052 0.000 1.132 133 W HN 0.370 nan 8.180 nan 0.000 0.675 134 G N 0.883 109.798 108.800 0.191 0.000 2.225 134 G HA2 -0.193 3.822 3.960 0.091 0.000 0.264 134 G HA3 -0.193 3.822 3.960 0.091 0.000 0.264 134 G C -0.489 174.498 174.900 0.145 0.000 1.060 134 G CA 0.095 45.272 45.100 0.129 0.000 0.833 134 G HN 0.062 nan 8.290 nan 0.000 0.498 135 V N 1.978 122.002 119.914 0.182 0.000 2.409 135 V HA 0.537 4.712 4.120 0.091 0.000 0.291 135 V C -1.143 175.013 176.094 0.102 0.000 1.020 135 V CA -1.545 60.859 62.300 0.172 0.000 0.848 135 V CB 1.877 33.890 31.823 0.317 0.000 0.990 135 V HN 0.310 nan 8.190 nan 0.000 0.430 136 P HA 0.202 nan 4.420 nan 0.000 0.272 136 P C -0.491 176.833 177.300 0.039 0.000 1.223 136 P CA -0.356 62.763 63.100 0.032 0.000 0.784 136 P CB 1.017 32.724 31.700 0.012 0.000 0.923 137 L N 3.405 124.645 121.223 0.028 0.000 2.530 137 L HA 0.127 4.521 4.340 0.091 0.000 0.273 137 L C 1.317 178.201 176.870 0.023 0.000 1.141 137 L CA 0.260 55.118 54.840 0.029 0.000 0.905 137 L CB -0.512 41.557 42.059 0.017 0.000 1.202 137 L HN 0.408 nan 8.230 nan 0.000 0.473 138 I N -2.021 118.565 120.570 0.026 0.000 3.817 138 I HA 0.273 4.498 4.170 0.091 0.000 0.322 138 I C -0.142 175.984 176.117 0.014 0.000 1.512 138 I CA -0.063 61.245 61.300 0.013 0.000 1.066 138 I CB 0.498 38.497 38.000 -0.002 0.000 1.336 138 I HN 0.414 nan 8.210 nan 0.000 0.539 139 D N 1.979 122.393 120.400 0.024 0.000 2.696 139 D HA 0.268 4.963 4.640 0.091 0.000 0.269 139 D C 1.286 177.605 176.300 0.032 0.000 1.319 139 D CA 0.588 54.598 54.000 0.016 0.000 0.826 139 D CB 1.313 42.123 40.800 0.016 0.000 1.086 139 D HN 0.629 nan 8.370 nan 0.000 0.481 140 G N 0.868 109.688 108.800 0.033 0.000 2.175 140 G HA2 -0.322 3.693 3.960 0.091 0.000 0.244 140 G HA3 -0.322 3.693 3.960 0.091 0.000 0.244 140 G C 1.293 176.211 174.900 0.030 0.000 0.982 140 G CA 0.184 45.308 45.100 0.040 0.000 0.641 140 G HN 0.457 nan 8.290 nan 0.000 0.527 141 G N 0.554 109.373 108.800 0.030 0.000 2.469 141 G HA2 -0.071 3.944 3.960 0.091 0.000 0.219 141 G HA3 -0.071 3.944 3.960 0.091 0.000 0.219 141 G C 1.931 176.825 174.900 -0.010 0.000 1.150 141 G CA 2.643 47.753 45.100 0.017 0.000 0.763 141 G HN 1.597 nan 8.290 nan 0.000 0.561 142 T N -1.727 112.822 114.554 -0.008 0.000 3.055 142 T HA 0.107 4.511 4.350 0.091 0.000 0.265 142 T C 2.144 176.827 174.700 -0.027 0.000 1.111 142 T CA 1.180 63.269 62.100 -0.017 0.000 1.118 142 T CB 0.126 68.992 68.868 -0.004 0.000 0.909 142 T HN 0.049 nan 8.240 nan 0.000 0.501 143 V N 0.988 120.884 119.914 -0.030 0.000 2.426 143 V HA 0.134 4.308 4.120 0.091 0.000 0.242 143 V C 2.949 178.972 176.094 -0.119 0.000 1.036 143 V CA 0.993 63.259 62.300 -0.056 0.000 1.044 143 V CB -0.415 31.391 31.823 -0.028 0.000 0.688 143 V HN 0.345 nan 8.190 nan 0.000 0.462 144 R N -0.437 120.008 120.500 -0.091 0.000 2.062 144 R HA -0.024 4.370 4.340 0.091 0.000 0.226 144 R C 2.246 178.458 176.300 -0.147 0.000 1.125 144 R CA 1.076 57.102 56.100 -0.125 0.000 0.966 144 R CB -0.564 29.712 30.300 -0.041 0.000 0.861 144 R HN 0.289 nan 8.270 nan 0.000 0.433 145 L N 1.749 122.911 121.223 -0.101 0.000 1.990 145 L HA -0.115 4.279 4.340 0.091 0.000 0.213 145 L C -1.025 175.765 176.870 -0.133 0.000 1.072 145 L CA 2.076 56.853 54.840 -0.106 0.000 0.755 145 L CB -0.979 41.031 42.059 -0.082 0.000 0.889 145 L HN 0.048 nan 8.230 nan 0.000 0.432 146 P HA -0.107 nan 4.420 nan 0.000 0.221 146 P C 1.428 178.620 177.300 -0.180 0.000 1.150 146 P CA 1.384 64.416 63.100 -0.112 0.000 0.800 146 P CB -0.038 31.650 31.700 -0.019 0.000 0.787 147 R N -0.794 119.502 120.500 -0.340 0.000 2.073 147 R HA 0.045 4.440 4.340 0.091 0.000 0.229 147 R C 2.304 178.394 176.300 -0.351 0.000 1.120 147 R CA 0.957 56.660 56.100 -0.662 0.000 0.967 147 R CB -0.875 28.750 30.300 -1.127 0.000 0.862 147 R HN 0.215 nan 8.270 nan 0.000 0.436 148 L N 0.513 121.604 121.223 -0.221 0.000 2.056 148 L HA -0.082 4.312 4.340 0.091 0.000 0.207 148 L C 2.141 178.970 176.870 -0.067 0.000 1.078 148 L CA 1.309 56.084 54.840 -0.107 0.000 0.749 148 L CB -0.155 41.838 42.059 -0.111 0.000 0.901 148 L HN 0.304 nan 8.230 nan 0.000 0.433 149 I N -4.061 116.460 120.570 -0.081 0.000 4.240 149 I HA 0.527 4.752 4.170 0.091 0.000 0.331 149 I C 0.573 176.669 176.117 -0.035 0.000 1.381 149 I CA -0.148 61.115 61.300 -0.061 0.000 1.136 149 I CB 0.546 38.492 38.000 -0.091 0.000 1.137 149 I HN 0.108 nan 8.210 nan 0.000 0.411 150 G N 1.690 110.476 108.800 -0.024 0.000 2.692 150 G HA2 -0.286 3.729 3.960 0.091 0.000 0.686 150 G HA3 -0.286 3.729 3.960 0.091 0.000 0.686 150 G C 0.036 174.947 174.900 0.018 0.000 1.243 150 G CA 0.291 45.404 45.100 0.022 0.000 0.782 150 G HN 0.570 nan 8.290 nan 0.000 0.625 151 H N 0.699 119.754 119.070 -0.025 0.000 2.353 151 H HA -0.016 4.594 4.556 0.089 0.000 0.300 151 H C 2.884 178.199 175.328 -0.022 0.000 1.090 151 H CA 3.154 59.185 56.048 -0.027 0.000 1.327 151 H CB 0.070 29.823 29.762 -0.014 0.000 1.383 151 H HN 0.678 nan 8.280 nan 0.000 0.508 152 S N -0.309 115.409 115.700 0.030 0.000 2.348 152 S HA -0.159 4.366 4.470 0.091 0.000 0.221 152 S C 2.211 176.766 174.600 -0.074 0.000 1.033 152 S CA 1.518 59.712 58.200 -0.011 0.000 1.010 152 S CB -0.108 63.111 63.200 0.031 0.000 0.891 152 S HN 0.483 nan 8.310 nan 0.000 0.442 153 R N 0.663 121.127 120.500 -0.060 0.000 2.092 153 R HA 0.053 4.448 4.340 0.091 0.000 0.231 153 R C 2.652 178.891 176.300 -0.102 0.000 1.119 153 R CA 1.185 57.243 56.100 -0.070 0.000 0.970 153 R CB -0.595 29.671 30.300 -0.057 0.000 0.864 153 R HN 0.491 nan 8.270 nan 0.000 0.440 154 A N 0.984 123.722 122.820 -0.136 0.000 1.883 154 A HA -0.248 4.127 4.320 0.091 0.000 0.217 154 A C 2.115 179.585 177.584 -0.190 0.000 1.186 154 A CA 1.674 53.614 52.037 -0.162 0.000 0.624 154 A CB -0.425 18.465 19.000 -0.184 0.000 0.822 154 A HN 0.214 nan 8.150 nan 0.000 0.444 155 M N 0.055 119.485 119.600 -0.285 0.000 2.117 155 M HA -0.107 4.428 4.480 0.091 0.000 0.262 155 M C 1.610 177.837 176.300 -0.122 0.000 1.065 155 M CA 2.150 57.303 55.300 -0.245 0.000 1.114 155 M CB -0.638 31.770 32.600 -0.321 0.000 1.361 155 M HN 0.501 nan 8.290 nan 0.000 0.408 156 D N -0.192 120.150 120.400 -0.096 0.000 2.127 156 D HA -0.239 4.456 4.640 0.091 0.000 0.190 156 D C 1.893 178.166 176.300 -0.044 0.000 1.000 156 D CA 2.179 56.146 54.000 -0.055 0.000 0.839 156 D CB -0.250 40.523 40.800 -0.044 0.000 0.955 156 D HN 0.458 nan 8.370 nan 0.000 0.446 157 M N -0.443 119.128 119.600 -0.048 0.000 2.117 157 M HA -0.129 4.405 4.480 0.091 0.000 0.262 157 M C 2.546 178.831 176.300 -0.025 0.000 1.065 157 M CA 1.109 56.395 55.300 -0.024 0.000 1.114 157 M CB -0.241 32.343 32.600 -0.028 0.000 1.361 157 M HN 0.092 nan 8.290 nan 0.000 0.408 158 I N 0.127 120.668 120.570 -0.050 0.000 2.179 158 I HA -0.296 3.928 4.170 0.091 0.000 0.242 158 I C 2.285 178.378 176.117 -0.040 0.000 1.088 158 I CA 1.259 62.531 61.300 -0.046 0.000 1.357 158 I CB -0.316 37.646 38.000 -0.064 0.000 1.051 158 I HN 0.261 nan 8.210 nan 0.000 0.409 159 L N 0.052 121.249 121.223 -0.044 0.000 2.027 159 L HA -0.183 4.211 4.340 0.091 0.000 0.206 159 L C 2.807 179.657 176.870 -0.032 0.000 1.074 159 L CA 2.055 56.875 54.840 -0.034 0.000 0.745 159 L CB -0.951 41.089 42.059 -0.031 0.000 0.898 159 L HN 0.427 nan 8.230 nan 0.000 0.433 160 T N -3.614 110.923 114.554 -0.029 0.000 2.985 160 T HA 0.050 4.454 4.350 0.091 0.000 0.266 160 T C 1.587 176.266 174.700 -0.036 0.000 1.076 160 T CA 0.635 62.718 62.100 -0.028 0.000 1.135 160 T CB -0.068 68.790 68.868 -0.017 0.000 0.890 160 T HN 0.484 nan 8.240 nan 0.000 0.480 161 G N 2.811 111.598 108.800 -0.022 0.000 2.166 161 G HA2 -0.360 3.654 3.960 0.091 0.000 0.260 161 G HA3 -0.360 3.654 3.960 0.091 0.000 0.260 161 G C 0.191 175.123 174.900 0.054 0.000 0.986 161 G CA 0.382 45.478 45.100 -0.007 0.000 0.683 161 G HN 1.096 nan 8.290 nan 0.000 0.527 162 R N -0.209 120.324 120.500 0.056 0.000 2.641 162 R HA 0.666 5.061 4.340 0.091 0.000 0.269 162 R C 0.603 177.048 176.300 0.241 0.000 1.074 162 R CA -0.051 56.103 56.100 0.090 0.000 1.133 162 R CB 0.679 31.007 30.300 0.048 0.000 1.029 162 R HN 0.841 nan 8.270 nan 0.000 0.488 163 A N 2.466 125.471 122.820 0.308 0.000 2.477 163 A HA 0.355 4.730 4.320 0.091 0.000 0.246 163 A C -0.265 177.441 177.584 0.203 0.000 1.078 163 A CA -0.588 51.672 52.037 0.372 0.000 0.770 163 A CB 0.649 19.898 19.000 0.416 0.000 1.011 163 A HN 0.506 nan 8.150 nan 0.000 0.494 164 V N 4.378 124.406 119.914 0.190 0.000 2.407 164 V HA 0.234 4.409 4.120 0.091 0.000 0.291 164 V C 0.109 176.312 176.094 0.181 0.000 1.018 164 V CA -0.521 61.865 62.300 0.143 0.000 0.842 164 V CB 1.060 32.941 31.823 0.096 0.000 0.996 164 V HN 1.052 nan 8.190 nan 0.000 0.426 165 Q N 2.345 122.216 119.800 0.118 0.000 2.317 165 Q HA 0.508 4.903 4.340 0.091 0.000 0.229 165 Q C 1.517 177.589 176.000 0.120 0.000 0.984 165 Q CA 0.001 55.863 55.803 0.098 0.000 0.911 165 Q CB 1.283 30.052 28.738 0.052 0.000 1.217 165 Q HN 0.820 nan 8.270 nan 0.000 0.501 166 A N 1.621 124.506 122.820 0.108 0.000 1.948 166 A HA -0.280 4.095 4.320 0.091 0.000 0.220 166 A C 1.525 179.142 177.584 0.054 0.000 1.177 166 A CA 2.319 54.429 52.037 0.123 0.000 0.636 166 A CB -0.669 18.375 19.000 0.074 0.000 0.815 166 A HN 0.923 nan 8.150 nan 0.000 0.449 167 D N -0.391 120.027 120.400 0.030 0.000 2.097 167 D HA -0.207 4.488 4.640 0.091 0.000 0.197 167 D C 1.782 178.080 176.300 -0.003 0.000 0.984 167 D CA 1.460 55.466 54.000 0.010 0.000 0.826 167 D CB -0.885 39.920 40.800 0.008 0.000 0.973 167 D HN 0.661 nan 8.370 nan 0.000 0.460 168 E N 0.800 121.000 120.200 0.001 0.000 2.077 168 E HA -0.142 4.262 4.350 0.091 0.000 0.193 168 E C 2.120 178.689 176.600 -0.052 0.000 0.989 168 E CA 1.034 57.425 56.400 -0.016 0.000 0.800 168 E CB -0.157 29.541 29.700 -0.003 0.000 0.746 168 E HN 0.275 nan 8.360 nan 0.000 0.452 169 A N 1.233 124.013 122.820 -0.066 0.000 1.892 169 A HA -0.219 4.156 4.320 0.091 0.000 0.218 169 A C 2.169 179.652 177.584 -0.168 0.000 1.188 169 A CA 1.577 53.499 52.037 -0.192 0.000 0.631 169 A CB -0.795 18.033 19.000 -0.287 0.000 0.822 169 A HN 0.394 nan 8.150 nan 0.000 0.447 170 L N -0.484 120.685 121.223 -0.090 0.000 2.046 170 L HA -0.046 4.349 4.340 0.091 0.000 0.208 170 L C 2.712 179.546 176.870 -0.060 0.000 1.077 170 L CA 2.074 56.873 54.840 -0.068 0.000 0.747 170 L CB -0.571 41.468 42.059 -0.033 0.000 0.896 170 L HN 0.351 nan 8.230 nan 0.000 0.432 171 A N -0.032 122.759 122.820 -0.049 0.000 1.972 171 A HA -0.144 4.231 4.320 0.091 0.000 0.219 171 A C 2.087 179.643 177.584 -0.046 0.000 1.169 171 A CA 1.857 53.871 52.037 -0.038 0.000 0.635 171 A CB -0.983 18.001 19.000 -0.027 0.000 0.810 171 A HN 0.671 nan 8.150 nan 0.000 0.446 172 I N -5.353 115.176 120.570 -0.067 0.000 3.956 172 I HA 0.486 4.711 4.170 0.091 0.000 0.333 172 I C 1.142 177.209 176.117 -0.084 0.000 1.302 172 I CA 0.666 61.924 61.300 -0.070 0.000 1.122 172 I CB 0.030 37.984 38.000 -0.078 0.000 1.013 172 I HN 0.343 nan 8.210 nan 0.000 0.405 173 G N 2.106 110.850 108.800 -0.093 0.000 2.179 173 G HA2 -0.324 3.691 3.960 0.091 0.000 0.260 173 G HA3 -0.324 3.691 3.960 0.091 0.000 0.260 173 G C 0.612 175.423 174.900 -0.148 0.000 0.977 173 G CA 0.503 45.546 45.100 -0.095 0.000 0.641 173 G HN 0.436 nan 8.290 nan 0.000 0.533 174 L N 0.936 122.024 121.223 -0.224 0.000 2.056 174 L HA 0.644 5.039 4.340 0.091 0.000 0.207 174 L C 1.866 178.481 176.870 -0.426 0.000 1.078 174 L CA 2.509 57.131 54.840 -0.362 0.000 0.749 174 L CB -0.471 41.280 42.059 -0.513 0.000 0.901 174 L HN 0.913 nan 8.230 nan 0.000 0.433 175 A N -0.628 121.976 122.820 -0.360 0.000 2.290 175 A HA 0.382 4.757 4.320 0.091 0.000 0.310 175 A C 0.553 178.075 177.584 -0.103 0.000 1.202 175 A CA -0.258 51.667 52.037 -0.187 0.000 0.837 175 A CB 0.207 19.161 19.000 -0.078 0.000 1.139 175 A HN 0.493 nan 8.150 nan 0.000 0.509 176 N N 0.688 119.349 118.700 -0.065 0.000 2.376 176 N HA 0.034 4.828 4.740 0.091 0.000 0.177 176 N C 0.180 175.674 175.510 -0.027 0.000 1.024 176 N CA 0.760 53.784 53.050 -0.044 0.000 0.893 176 N CB 0.180 38.645 38.487 -0.036 0.000 0.980 176 N HN 0.494 nan 8.380 nan 0.000 0.439 177 R N 0.318 120.808 120.500 -0.016 0.000 2.725 177 R HA 0.493 4.888 4.340 0.091 0.000 0.277 177 R C -1.411 174.891 176.300 0.004 0.000 0.987 177 R CA -0.698 55.398 56.100 -0.007 0.000 0.901 177 R CB 1.902 32.200 30.300 -0.004 0.000 1.207 177 R HN -0.207 nan 8.270 nan 0.000 0.463 178 V N 2.561 122.477 119.914 0.004 0.000 2.495 178 V HA 0.552 4.727 4.120 0.091 0.000 0.298 178 V C 0.030 176.126 176.094 0.004 0.000 1.031 178 V CA -0.753 61.553 62.300 0.010 0.000 0.871 178 V CB 1.906 33.736 31.823 0.011 0.000 0.988 178 V HN 0.616 nan 8.190 nan 0.000 0.432 179 V N 3.349 123.264 119.914 0.002 0.000 3.074 179 V HA 0.800 4.975 4.120 0.091 0.000 0.314 179 V C -2.874 173.217 176.094 -0.004 0.000 1.117 179 V CA -2.930 59.370 62.300 -0.001 0.000 1.014 179 V CB 2.084 33.907 31.823 -0.000 0.000 1.057 179 V HN 0.637 nan 8.190 nan 0.000 0.438 180 P HA 0.180 nan 4.420 nan 0.000 0.270 180 P C -0.582 176.712 177.300 -0.009 0.000 1.223 180 P CA -0.093 63.003 63.100 -0.006 0.000 0.785 180 P CB 0.158 31.856 31.700 -0.004 0.000 0.923 181 N N 1.014 119.706 118.700 -0.012 0.000 2.353 181 N HA 0.112 4.906 4.740 0.091 0.000 0.248 181 N C 1.657 177.161 175.510 -0.009 0.000 1.240 181 N CA 1.769 54.809 53.050 -0.016 0.000 0.862 181 N CB -0.441 38.036 38.487 -0.018 0.000 1.086 181 N HN 0.780 nan 8.380 nan 0.000 0.453 182 G N 1.279 110.074 108.800 -0.008 0.000 2.205 182 G HA2 -0.331 3.683 3.960 0.091 0.000 0.261 182 G HA3 -0.331 3.683 3.960 0.091 0.000 0.261 182 G C 0.598 175.500 174.900 0.003 0.000 0.980 182 G CA 0.322 45.421 45.100 -0.001 0.000 0.632 182 G HN 0.611 nan 8.290 nan 0.000 0.533 183 Q N -0.364 119.437 119.800 0.001 0.000 2.247 183 Q HA 0.595 4.990 4.340 0.091 0.000 0.211 183 Q C 2.623 178.626 176.000 0.006 0.000 0.861 183 Q CA 0.560 56.366 55.803 0.004 0.000 0.949 183 Q CB 0.478 29.217 28.738 0.002 0.000 1.115 183 Q HN 0.637 nan 8.270 nan 0.000 0.507 184 A N 1.571 124.394 122.820 0.006 0.000 1.877 184 A HA -0.225 4.149 4.320 0.091 0.000 0.216 184 A C 2.028 179.625 177.584 0.021 0.000 1.186 184 A CA 1.516 53.558 52.037 0.009 0.000 0.620 184 A CB -0.364 18.637 19.000 0.002 0.000 0.822 184 A HN 0.261 nan 8.150 nan 0.000 0.443 185 R N -1.015 119.502 120.500 0.030 0.000 2.080 185 R HA -0.216 4.179 4.340 0.091 0.000 0.236 185 R C 2.656 178.970 176.300 0.024 0.000 1.137 185 R CA 2.395 58.516 56.100 0.035 0.000 0.943 185 R CB -0.609 29.713 30.300 0.036 0.000 0.846 185 R HN 0.582 nan 8.270 nan 0.000 0.431 186 Q N 0.104 119.914 119.800 0.017 0.000 2.050 186 Q HA -0.085 4.310 4.340 0.091 0.000 0.202 186 Q C 2.190 178.197 176.000 0.012 0.000 0.980 186 Q CA 1.897 57.708 55.803 0.013 0.000 0.840 186 Q CB -0.997 27.747 28.738 0.010 0.000 0.898 186 Q HN 0.678 nan 8.270 nan 0.000 0.424 187 A N 0.881 123.707 122.820 0.010 0.000 1.902 187 A HA 0.192 4.567 4.320 0.091 0.000 0.217 187 A C 2.747 180.336 177.584 0.010 0.000 1.181 187 A CA 2.427 54.469 52.037 0.008 0.000 0.623 187 A CB -0.917 18.086 19.000 0.006 0.000 0.818 187 A HN 1.181 nan 8.150 nan 0.000 0.443 188 A N -0.159 122.669 122.820 0.014 0.000 1.877 188 A HA -0.193 4.182 4.320 0.091 0.000 0.216 188 A C 1.908 179.501 177.584 0.016 0.000 1.186 188 A CA 1.720 53.766 52.037 0.016 0.000 0.620 188 A CB -0.608 18.408 19.000 0.026 0.000 0.822 188 A HN 0.626 nan 8.150 nan 0.000 0.443 189 E N -0.317 119.894 120.200 0.017 0.000 2.153 189 E HA -0.205 4.199 4.350 0.091 0.000 0.194 189 E C 1.985 178.593 176.600 0.014 0.000 0.988 189 E CA 1.406 57.815 56.400 0.015 0.000 0.811 189 E CB -0.153 29.556 29.700 0.015 0.000 0.746 189 E HN 0.755 nan 8.360 nan 0.000 0.466 190 E N 0.365 120.572 120.200 0.012 0.000 2.107 190 E HA -0.161 4.244 4.350 0.091 0.000 0.191 190 E C 2.063 178.669 176.600 0.011 0.000 0.982 190 E CA 0.468 56.874 56.400 0.011 0.000 0.809 190 E CB -0.014 29.691 29.700 0.008 0.000 0.756 190 E HN 0.100 nan 8.360 nan 0.000 0.459 191 L N 1.131 122.360 121.223 0.009 0.000 2.083 191 L HA -0.078 4.316 4.340 0.091 0.000 0.209 191 L C 2.181 179.057 176.870 0.011 0.000 1.083 191 L CA 1.850 56.694 54.840 0.008 0.000 0.752 191 L CB -0.616 41.446 42.059 0.004 0.000 0.899 191 L HN 0.026 nan 8.230 nan 0.000 0.433 192 A N -0.362 122.467 122.820 0.014 0.000 1.902 192 A HA -0.116 4.259 4.320 0.091 0.000 0.217 192 A C 2.466 180.067 177.584 0.028 0.000 1.181 192 A CA 1.861 53.912 52.037 0.022 0.000 0.623 192 A CB -1.179 17.833 19.000 0.021 0.000 0.818 192 A HN 0.574 nan 8.150 nan 0.000 0.443 193 A N -0.741 122.093 122.820 0.024 0.000 1.933 193 A HA -0.212 4.163 4.320 0.091 0.000 0.218 193 A C 2.108 179.704 177.584 0.020 0.000 1.175 193 A CA 1.691 53.742 52.037 0.023 0.000 0.628 193 A CB -0.576 18.435 19.000 0.019 0.000 0.814 193 A HN 0.660 nan 8.150 nan 0.000 0.444 194 Q N -0.366 119.443 119.800 0.016 0.000 2.096 194 Q HA -0.111 4.283 4.340 0.091 0.000 0.204 194 Q C 2.059 178.068 176.000 0.014 0.000 0.982 194 Q CA 1.550 57.360 55.803 0.012 0.000 0.850 194 Q CB -0.348 28.395 28.738 0.009 0.000 0.901 194 Q HN 0.682 nan 8.270 nan 0.000 0.422 195 L N -0.104 121.130 121.223 0.017 0.000 2.093 195 L HA -0.129 4.266 4.340 0.091 0.000 0.208 195 L C 2.452 179.337 176.870 0.026 0.000 1.085 195 L CA 0.842 55.694 54.840 0.020 0.000 0.755 195 L CB -0.597 41.476 42.059 0.023 0.000 0.904 195 L HN 0.220 nan 8.230 nan 0.000 0.435 196 A N 0.070 122.910 122.820 0.033 0.000 2.015 196 A HA -0.068 4.306 4.320 0.091 0.000 0.219 196 A C 2.448 180.047 177.584 0.025 0.000 1.163 196 A CA 1.444 53.503 52.037 0.037 0.000 0.646 196 A CB -0.464 18.565 19.000 0.048 0.000 0.806 196 A HN 0.392 nan 8.150 nan 0.000 0.448 197 A N -0.624 122.207 122.820 0.019 0.000 2.119 197 A HA 0.319 4.693 4.320 0.091 0.000 0.217 197 A C 1.058 178.647 177.584 0.009 0.000 1.153 197 A CA 0.181 52.226 52.037 0.013 0.000 0.692 197 A CB -0.379 18.627 19.000 0.011 0.000 0.799 197 A HN 0.456 nan 8.150 nan 0.000 0.458 198 L N -0.092 121.137 121.223 0.009 0.000 2.466 198 L HA 0.264 4.659 4.340 0.091 0.000 0.257 198 L C -2.296 174.575 176.870 0.003 0.000 1.189 198 L CA -2.139 52.704 54.840 0.005 0.000 0.813 198 L CB 0.056 42.118 42.059 0.004 0.000 1.118 198 L HN -0.030 nan 8.230 nan 0.000 0.471 199 P HA 0.013 nan 4.420 nan 0.000 0.266 199 P C -0.255 177.041 177.300 -0.005 0.000 1.215 199 P CA -0.034 63.063 63.100 -0.005 0.000 0.763 199 P CB 0.617 32.312 31.700 -0.008 0.000 0.806 200 Q N 2.137 121.934 119.800 -0.006 0.000 2.165 200 Q HA -0.089 4.305 4.340 0.091 0.000 0.197 200 Q C 1.734 177.727 176.000 -0.011 0.000 0.952 200 Q CA 1.347 57.147 55.803 -0.005 0.000 0.848 200 Q CB -0.135 28.600 28.738 -0.004 0.000 0.931 200 Q HN 0.510 nan 8.270 nan 0.000 0.470 201 Q N 0.061 119.851 119.800 -0.017 0.000 2.124 201 Q HA -0.106 4.288 4.340 0.091 0.000 0.202 201 Q C 2.270 178.255 176.000 -0.024 0.000 0.977 201 Q CA 0.947 56.736 55.803 -0.022 0.000 0.850 201 Q CB -0.706 28.016 28.738 -0.026 0.000 0.901 201 Q HN 0.355 nan 8.270 nan 0.000 0.429 202 C N 0.784 120.070 119.300 -0.023 0.000 2.446 202 C HA -0.080 4.434 4.460 0.091 0.000 0.277 202 C C 2.837 177.815 174.990 -0.019 0.000 1.275 202 C CA 0.402 59.405 59.018 -0.026 0.000 1.727 202 C CB -1.203 26.523 27.740 -0.024 0.000 2.010 202 C HN 0.530 nan 8.230 nan 0.000 0.486 203 L N 0.767 121.982 121.223 -0.013 0.000 2.012 203 L HA -0.203 4.191 4.340 0.091 0.000 0.210 203 L C 2.811 179.677 176.870 -0.007 0.000 1.073 203 L CA 1.766 56.602 54.840 -0.007 0.000 0.748 203 L CB -0.418 41.641 42.059 0.000 0.000 0.891 203 L HN 0.321 nan 8.230 nan 0.000 0.431 204 R N -1.054 119.441 120.500 -0.008 0.000 2.092 204 R HA -0.096 4.299 4.340 0.091 0.000 0.231 204 R C 2.471 178.764 176.300 -0.011 0.000 1.119 204 R CA 1.320 57.416 56.100 -0.007 0.000 0.970 204 R CB -0.342 29.951 30.300 -0.012 0.000 0.864 204 R HN 0.347 nan 8.270 nan 0.000 0.440 205 S N 0.721 116.411 115.700 -0.018 0.000 2.345 205 S HA -0.121 4.404 4.470 0.091 0.000 0.220 205 S C 1.258 175.847 174.600 -0.019 0.000 1.031 205 S CA 1.374 59.561 58.200 -0.022 0.000 0.996 205 S CB -0.195 62.984 63.200 -0.036 0.000 0.882 205 S HN 0.234 nan 8.310 nan 0.000 0.445 206 D N 0.878 121.266 120.400 -0.020 0.000 2.133 206 D HA -0.159 4.536 4.640 0.091 0.000 0.192 206 D C 2.031 178.325 176.300 -0.011 0.000 1.001 206 D CA 1.090 55.079 54.000 -0.018 0.000 0.844 206 D CB -0.332 40.458 40.800 -0.017 0.000 0.944 206 D HN 0.362 nan 8.370 nan 0.000 0.447 207 R N 0.406 120.903 120.500 -0.006 0.000 2.066 207 R HA -0.064 4.331 4.340 0.091 0.000 0.232 207 R C 2.458 178.763 176.300 0.009 0.000 1.131 207 R CA 0.825 56.925 56.100 0.000 0.000 0.955 207 R CB -0.449 29.849 30.300 -0.002 0.000 0.851 207 R HN 0.181 nan 8.270 nan 0.000 0.432 208 L N 0.460 121.688 121.223 0.007 0.000 2.046 208 L HA -0.172 4.223 4.340 0.091 0.000 0.208 208 L C 2.749 179.631 176.870 0.020 0.000 1.077 208 L CA 1.552 56.403 54.840 0.018 0.000 0.747 208 L CB -0.458 41.609 42.059 0.013 0.000 0.896 208 L HN 0.338 nan 8.230 nan 0.000 0.432 209 S N -0.365 115.337 115.700 0.004 0.000 2.368 209 S HA -0.198 4.326 4.470 0.091 0.000 0.225 209 S C 2.096 176.684 174.600 -0.020 0.000 1.030 209 S CA 1.299 59.495 58.200 -0.006 0.000 0.999 209 S CB -0.087 63.103 63.200 -0.015 0.000 0.844 209 S HN 0.454 nan 8.310 nan 0.000 0.459 210 A N 0.938 123.748 122.820 -0.017 0.000 1.969 210 A HA 0.113 4.488 4.320 0.091 0.000 0.218 210 A C 2.208 179.814 177.584 0.036 0.000 1.169 210 A CA 1.151 53.168 52.037 -0.033 0.000 0.635 210 A CB -0.589 18.410 19.000 -0.002 0.000 0.810 210 A HN 0.573 nan 8.150 nan 0.000 0.445 211 L N -1.138 120.143 121.223 0.097 0.000 2.023 211 L HA -0.184 4.211 4.340 0.091 0.000 0.205 211 L C 2.854 179.852 176.870 0.213 0.000 1.073 211 L CA 1.399 56.355 54.840 0.193 0.000 0.745 211 L CB -0.458 41.668 42.059 0.112 0.000 0.900 211 L HN 0.444 nan 8.230 nan 0.000 0.435 212 Q N -0.364 119.502 119.800 0.110 0.000 2.297 212 Q HA -0.230 4.164 4.340 0.091 0.000 0.204 212 Q C 2.076 178.122 176.000 0.077 0.000 0.962 212 Q CA 1.220 57.081 55.803 0.098 0.000 0.879 212 Q CB 0.025 28.799 28.738 0.061 0.000 0.947 212 Q HN 0.570 nan 8.270 nan 0.000 0.462 213 Q N -0.205 119.592 119.800 -0.005 0.000 2.226 213 Q HA -0.155 4.240 4.340 0.091 0.000 0.204 213 Q C -0.191 175.762 176.000 -0.078 0.000 0.975 213 Q CA 0.602 56.349 55.803 -0.092 0.000 0.866 213 Q CB -0.770 27.844 28.738 -0.207 0.000 0.915 213 Q HN 0.243 nan 8.270 nan 0.000 0.440 214 W N 1.394 122.703 121.300 0.014 0.000 2.343 214 W HA 0.309 5.058 4.660 0.149 0.000 0.337 214 W C 1.431 177.960 176.519 0.017 0.000 1.320 214 W CA 1.411 58.765 57.345 0.015 0.000 1.290 214 W CB 0.344 29.814 29.460 0.017 0.000 1.206 214 W HN 0.499 nan 8.180 nan 0.000 0.565 215 G N 2.099 111.074 108.800 0.291 0.000 2.179 215 G HA2 -0.313 3.702 3.960 0.091 0.000 0.260 215 G HA3 -0.313 3.702 3.960 0.091 0.000 0.260 215 G C -0.117 174.842 174.900 0.098 0.000 0.977 215 G CA -0.178 45.026 45.100 0.173 0.000 0.641 215 G HN 0.431 nan 8.290 nan 0.000 0.533 216 L N 1.988 123.251 121.223 0.067 0.000 2.325 216 L HA 0.443 4.838 4.340 0.091 0.000 0.279 216 L C -1.327 175.548 176.870 0.008 0.000 1.054 216 L CA -2.087 52.772 54.840 0.030 0.000 0.804 216 L CB 1.088 43.157 42.059 0.017 0.000 1.200 216 L HN -0.035 nan 8.230 nan 0.000 0.436 217 P HA -0.038 nan 4.420 nan 0.000 0.266 217 P C 0.350 177.639 177.300 -0.018 0.000 1.195 217 P CA -0.002 63.096 63.100 -0.004 0.000 0.768 217 P CB 0.921 32.621 31.700 -0.000 0.000 0.838 218 E N 1.927 122.110 120.200 -0.027 0.000 2.070 218 E HA -0.239 4.165 4.350 0.091 0.000 0.197 218 E C 1.807 178.389 176.600 -0.030 0.000 1.004 218 E CA 2.161 58.538 56.400 -0.039 0.000 0.805 218 E CB -0.153 29.524 29.700 -0.040 0.000 0.744 218 E HN 0.579 nan 8.360 nan 0.000 0.451 219 S N 0.476 116.162 115.700 -0.023 0.000 2.370 219 S HA -0.193 4.332 4.470 0.091 0.000 0.226 219 S C 2.199 176.789 174.600 -0.017 0.000 1.033 219 S CA 1.258 59.444 58.200 -0.023 0.000 1.011 219 S CB -0.482 62.705 63.200 -0.022 0.000 0.852 219 S HN 0.410 nan 8.310 nan 0.000 0.457 220 A N 2.089 124.903 122.820 -0.010 0.000 1.897 220 A HA 0.411 4.786 4.320 0.091 0.000 0.215 220 A C 2.543 180.128 177.584 0.001 0.000 1.181 220 A CA 1.559 53.596 52.037 -0.001 0.000 0.620 220 A CB -1.424 17.579 19.000 0.005 0.000 0.821 220 A HN 0.846 nan 8.150 nan 0.000 0.443 221 A N -0.081 122.731 122.820 -0.013 0.000 1.902 221 A HA -0.054 4.321 4.320 0.091 0.000 0.217 221 A C 2.147 179.725 177.584 -0.011 0.000 1.181 221 A CA 1.502 53.525 52.037 -0.023 0.000 0.623 221 A CB -0.603 18.361 19.000 -0.060 0.000 0.818 221 A HN 0.471 nan 8.150 nan 0.000 0.443 222 L N -0.840 120.377 121.223 -0.009 0.000 2.093 222 L HA -0.183 4.211 4.340 0.091 0.000 0.208 222 L C 2.359 179.260 176.870 0.052 0.000 1.085 222 L CA 1.754 56.601 54.840 0.011 0.000 0.755 222 L CB -0.570 41.485 42.059 -0.007 0.000 0.904 222 L HN 0.467 nan 8.230 nan 0.000 0.435 223 D N 0.190 120.610 120.400 0.034 0.000 2.117 223 D HA -0.216 4.479 4.640 0.091 0.000 0.198 223 D C 2.069 178.435 176.300 0.111 0.000 0.982 223 D CA 0.841 54.877 54.000 0.061 0.000 0.828 223 D CB 0.145 40.958 40.800 0.021 0.000 0.967 223 D HN 0.113 nan 8.370 nan 0.000 0.464 224 L N 0.584 121.847 121.223 0.067 0.000 2.156 224 L HA 0.025 4.419 4.340 0.091 0.000 0.208 224 L C 2.004 178.906 176.870 0.055 0.000 1.095 224 L CA 1.543 56.418 54.840 0.057 0.000 0.770 224 L CB -0.527 41.552 42.059 0.033 0.000 0.914 224 L HN 0.084 nan 8.230 nan 0.000 0.439 225 E N -1.061 119.172 120.200 0.055 0.000 2.110 225 E HA -0.291 4.113 4.350 0.091 0.000 0.193 225 E C 2.107 178.745 176.600 0.063 0.000 0.988 225 E CA 1.258 57.682 56.400 0.041 0.000 0.804 225 E CB -0.299 29.419 29.700 0.031 0.000 0.745 225 E HN 0.543 nan 8.360 nan 0.000 0.458 226 F N 1.277 121.216 119.950 -0.018 0.000 2.171 226 F HA -0.060 4.521 4.527 0.090 0.000 0.300 226 F C 2.076 177.869 175.800 -0.011 0.000 1.090 226 F CA 1.294 59.285 58.000 -0.015 0.000 1.293 226 F CB -0.426 38.566 39.000 -0.014 0.000 1.013 226 F HN 0.064 nan 8.300 nan 0.000 0.486 227 A N -0.492 122.333 122.820 0.009 0.000 2.093 227 A HA -0.239 4.135 4.320 0.091 0.000 0.222 227 A C 2.324 179.825 177.584 -0.139 0.000 1.162 227 A CA 1.940 53.938 52.037 -0.065 0.000 0.655 227 A CB -1.235 17.773 19.000 0.013 0.000 0.805 227 A HN 0.456 nan 8.150 nan 0.000 0.461 228 S N -0.806 114.807 115.700 -0.145 0.000 2.383 228 S HA -0.172 4.353 4.470 0.091 0.000 0.229 228 S C 1.781 176.273 174.600 -0.180 0.000 1.030 228 S CA 1.487 59.609 58.200 -0.131 0.000 1.002 228 S CB -0.358 62.782 63.200 -0.100 0.000 0.829 228 S HN 0.626 nan 8.310 nan 0.000 0.467 229 I N 1.495 121.879 120.570 -0.310 0.000 2.353 229 I HA -0.095 4.130 4.170 0.091 0.000 0.248 229 I C 2.073 178.062 176.117 -0.213 0.000 1.119 229 I CA 1.022 62.150 61.300 -0.286 0.000 1.417 229 I CB -0.383 37.380 38.000 -0.394 0.000 1.078 229 I HN 0.084 nan 8.210 nan 0.000 0.421 230 S N 0.366 115.928 115.700 -0.230 0.000 2.370 230 S HA -0.243 4.281 4.470 0.091 0.000 0.226 230 S C 2.131 176.680 174.600 -0.085 0.000 1.033 230 S CA 1.562 59.688 58.200 -0.124 0.000 1.011 230 S CB -0.448 62.700 63.200 -0.088 0.000 0.852 230 S HN 0.392 nan 8.310 nan 0.000 0.457 231 R N 0.856 121.303 120.500 -0.089 0.000 2.066 231 R HA -0.002 4.393 4.340 0.091 0.000 0.232 231 R C 2.111 178.378 176.300 -0.055 0.000 1.131 231 R CA 1.122 57.186 56.100 -0.060 0.000 0.955 231 R CB -0.590 29.677 30.300 -0.056 0.000 0.851 231 R HN 0.245 nan 8.270 nan 0.000 0.432 232 V N 0.523 120.397 119.914 -0.067 0.000 2.358 232 V HA -0.185 3.990 4.120 0.091 0.000 0.246 232 V C 2.276 178.341 176.094 -0.049 0.000 1.047 232 V CA 1.864 64.131 62.300 -0.056 0.000 1.035 232 V CB -0.667 31.118 31.823 -0.063 0.000 0.658 232 V HN 0.528 nan 8.190 nan 0.000 0.452 233 A N -0.017 122.769 122.820 -0.057 0.000 1.933 233 A HA -0.111 4.263 4.320 0.091 0.000 0.218 233 A C 2.418 179.982 177.584 -0.032 0.000 1.175 233 A CA 2.038 54.049 52.037 -0.044 0.000 0.628 233 A CB -0.696 18.275 19.000 -0.048 0.000 0.814 233 A HN 0.559 nan 8.150 nan 0.000 0.444 234 A N -0.392 122.408 122.820 -0.033 0.000 1.877 234 A HA 0.240 4.615 4.320 0.091 0.000 0.216 234 A C 1.598 179.169 177.584 -0.022 0.000 1.186 234 A CA 1.834 53.856 52.037 -0.024 0.000 0.620 234 A CB -1.178 17.808 19.000 -0.023 0.000 0.822 234 A HN 0.810 nan 8.150 nan 0.000 0.443 235 E N 0.000 120.185 120.200 -0.025 0.000 2.725 235 E HA 0.000 4.405 4.350 0.091 0.000 0.291 235 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 235 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440