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 1amf_1_A DATA FIRST_RESID 3 DATA SEQUENCE GKITVFAAAS LTNAMQDIAT QFKKEKGVDV VSSFASSSTL ARQIEAGAPA DATA SEQUENCE DLFISADQKW MDYAVDKKAI DTATRQTLLG NSLVVVAPKA SVQKDFTIDS DATA SEQUENCE KTNWTSLLNG GRLAVGDPEH VPAGIYAKEA LQKLGAWDTL SPKLAPAEDV DATA SEQUENCE RGALALVERN EAPLGIVYGS DAVASKGVKV VATFPEDSHK KVEYPVAVVE DATA SEQUENCE GHNNATVKAF YDYLKGPQAA EIFKRYGFTI K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.906 174.900 0.009 0.000 0.946 3 G CA 0.000 45.107 45.100 0.011 0.000 0.502 4 K N -0.283 120.119 120.400 0.003 0.000 2.482 4 K HA 0.682 nan 4.320 nan 0.000 0.251 4 K C -1.328 175.256 176.600 -0.027 0.000 0.936 4 K CA -0.629 55.650 56.287 -0.013 0.000 0.791 4 K CB 2.595 35.087 32.500 -0.013 0.000 1.213 4 K HN 0.006 8.259 8.250 0.005 0.000 0.428 5 I N 5.303 125.828 120.570 -0.075 0.000 2.412 5 I HA 0.256 nan 4.170 nan 0.000 0.296 5 I C -1.477 174.559 176.117 -0.135 0.000 0.987 5 I CA -0.988 60.242 61.300 -0.116 0.000 1.180 5 I CB 2.803 40.655 38.000 -0.248 0.000 1.340 5 I HN 0.763 8.917 8.210 -0.094 0.000 0.455 6 T N 8.664 123.160 114.554 -0.097 0.000 2.772 6 T HA 0.514 nan 4.350 nan 0.000 0.288 6 T C -1.308 173.351 174.700 -0.069 0.000 0.994 6 T CA -0.503 61.550 62.100 -0.077 0.000 0.951 6 T CB 0.234 69.058 68.868 -0.074 0.000 0.933 6 T HN 0.349 8.893 8.240 -0.076 -0.350 0.447 7 V N 7.222 127.133 119.914 -0.006 0.000 2.459 7 V HA 0.726 nan 4.120 nan 0.000 0.295 7 V C -1.582 174.665 176.094 0.255 0.000 1.029 7 V CA -1.322 61.032 62.300 0.090 0.000 0.874 7 V CB 1.812 33.686 31.823 0.085 0.000 0.985 7 V HN 1.018 9.188 8.190 -0.033 0.000 0.438 8 F N 7.132 127.092 119.950 0.016 0.000 2.361 8 F HA 0.696 nan 4.527 nan 0.000 0.364 8 F C -1.892 174.028 175.800 0.201 0.000 1.117 8 F CA -3.118 54.902 58.000 0.035 0.000 1.071 8 F CB 0.888 39.906 39.000 0.030 0.000 1.188 8 F HN 0.524 9.033 8.300 0.348 0.000 0.464 9 A N 3.860 126.823 122.820 0.238 0.000 2.401 9 A HA 0.780 nan 4.320 nan 0.000 0.310 9 A C -2.159 175.643 177.584 0.363 0.000 1.075 9 A CA -2.382 49.844 52.037 0.315 0.000 0.746 9 A CB 3.726 22.932 19.000 0.343 0.000 1.277 9 A HN 0.829 8.985 8.150 0.010 0.000 0.425 10 A N 0.666 123.680 122.820 0.323 0.000 2.587 10 A HA -0.095 nan 4.320 nan 0.000 0.233 10 A C 1.010 178.804 177.584 0.350 0.000 1.049 10 A CA 0.464 52.679 52.037 0.296 0.000 0.754 10 A CB 0.352 19.509 19.000 0.263 0.000 0.977 10 A HN 0.149 8.460 8.150 0.269 0.000 0.509 11 A N 3.324 126.313 122.820 0.282 0.000 1.978 11 A HA -0.332 nan 4.320 nan 0.000 0.220 11 A C 1.706 179.394 177.584 0.173 0.000 1.170 11 A CA 3.142 55.313 52.037 0.224 0.000 0.636 11 A CB -0.618 18.479 19.000 0.162 0.000 0.810 11 A HN 0.128 8.420 8.150 0.236 0.000 0.448 12 S N -2.634 113.243 115.700 0.295 0.000 2.500 12 S HA -0.278 nan 4.470 nan 0.000 0.239 12 S C 1.431 176.220 174.600 0.315 0.000 0.989 12 S CA 2.616 61.023 58.200 0.345 0.000 0.951 12 S CB -0.636 62.884 63.200 0.533 0.000 0.759 12 S HN -0.087 8.419 8.310 0.353 0.016 0.523 13 L N 0.161 121.516 121.223 0.221 0.000 2.592 13 L HA 0.106 nan 4.340 nan 0.000 0.227 13 L C 0.819 177.596 176.870 -0.156 0.000 1.127 13 L CA 0.116 55.015 54.840 0.098 0.000 0.884 13 L CB -0.714 41.433 42.059 0.146 0.000 1.065 13 L HN 0.026 8.238 8.230 0.260 0.175 0.457 14 T N 1.924 116.184 114.554 -0.489 0.000 2.592 14 T HA -0.494 nan 4.350 nan 0.000 0.267 14 T C 1.779 176.087 174.700 -0.654 0.000 1.060 14 T CA 5.652 67.061 62.100 -1.151 0.000 1.167 14 T CB -0.556 67.811 68.868 -0.835 0.000 0.863 14 T HN -0.007 7.995 8.240 -0.277 0.071 0.431 15 N N 0.665 119.088 118.700 -0.462 0.000 2.135 15 N HA -0.208 nan 4.740 nan 0.000 0.186 15 N C 1.362 176.509 175.510 -0.605 0.000 1.027 15 N CA 3.710 56.455 53.050 -0.508 0.000 0.849 15 N CB -0.776 37.330 38.487 -0.636 0.000 1.002 15 N HN 0.154 8.299 8.380 -0.391 0.000 0.425 16 A N 0.546 122.954 122.820 -0.687 0.000 1.877 16 A HA -0.279 nan 4.320 nan 0.000 0.216 16 A C 2.197 179.698 177.584 -0.139 0.000 1.186 16 A CA 2.895 54.710 52.037 -0.371 0.000 0.620 16 A CB -0.581 18.370 19.000 -0.082 0.000 0.822 16 A HN -0.114 7.677 8.150 -0.599 0.000 0.443 17 M N -2.156 117.435 119.600 -0.015 0.000 2.159 17 M HA -0.370 nan 4.480 nan 0.000 0.263 17 M C 2.605 179.019 176.300 0.191 0.000 1.063 17 M CA 2.193 57.599 55.300 0.177 0.000 1.110 17 M CB -1.065 31.799 32.600 0.439 0.000 1.374 17 M HN 0.176 8.436 8.290 -0.050 0.000 0.411 18 Q N -0.168 119.711 119.800 0.131 0.000 2.079 18 Q HA -0.370 nan 4.340 nan 0.000 0.200 18 Q C 2.480 178.544 176.000 0.106 0.000 0.974 18 Q CA 3.393 59.277 55.803 0.135 0.000 0.840 18 Q CB -0.261 28.527 28.738 0.084 0.000 0.898 18 Q HN -0.322 7.962 8.270 0.023 0.000 0.430 19 D N 0.892 121.340 120.400 0.081 0.000 2.117 19 D HA -0.209 nan 4.640 nan 0.000 0.198 19 D C 2.431 178.803 176.300 0.120 0.000 0.982 19 D CA 3.375 57.443 54.000 0.114 0.000 0.828 19 D CB -0.369 40.538 40.800 0.178 0.000 0.967 19 D HN -0.380 8.008 8.370 0.029 0.000 0.464 20 I N -0.253 120.376 120.570 0.099 0.000 2.226 20 I HA -0.523 nan 4.170 nan 0.000 0.245 20 I C 1.502 177.785 176.117 0.278 0.000 1.100 20 I CA 4.073 65.474 61.300 0.167 0.000 1.374 20 I CB -0.186 37.851 38.000 0.062 0.000 1.057 20 I HN 0.045 8.285 8.210 0.050 0.000 0.413 21 A N -0.949 122.010 122.820 0.231 0.000 1.933 21 A HA -0.347 nan 4.320 nan 0.000 0.218 21 A C 2.102 179.783 177.584 0.162 0.000 1.175 21 A CA 3.610 55.756 52.037 0.181 0.000 0.628 21 A CB -1.041 18.016 19.000 0.096 0.000 0.814 21 A HN 0.066 8.335 8.150 0.199 0.000 0.444 22 T N 1.754 116.389 114.554 0.135 0.000 2.708 22 T HA -0.359 nan 4.350 nan 0.000 0.266 22 T C 2.204 176.967 174.700 0.106 0.000 1.037 22 T CA 4.637 66.799 62.100 0.103 0.000 1.146 22 T CB -0.450 68.473 68.868 0.091 0.000 0.865 22 T HN -0.273 8.038 8.240 0.137 0.011 0.435 23 Q N 2.125 122.012 119.800 0.145 0.000 2.084 23 Q HA -0.278 nan 4.340 nan 0.000 0.202 23 Q C 1.694 177.761 176.000 0.112 0.000 0.978 23 Q CA 3.076 58.971 55.803 0.153 0.000 0.844 23 Q CB -0.344 28.536 28.738 0.238 0.000 0.898 23 Q HN -0.294 8.075 8.270 0.164 0.000 0.426 24 F N 0.391 120.291 119.950 -0.083 0.000 2.171 24 F HA -0.386 nan 4.527 nan 0.000 0.300 24 F C 1.442 177.154 175.800 -0.146 0.000 1.090 24 F CA 3.280 61.104 58.000 -0.292 0.000 1.293 24 F CB 0.241 39.103 39.000 -0.229 0.000 1.013 24 F HN 0.249 8.722 8.300 0.289 0.000 0.486 25 K N -1.147 119.253 120.400 -0.000 0.000 2.097 25 K HA -0.357 nan 4.320 nan 0.000 0.205 25 K C 2.713 179.249 176.600 -0.105 0.000 1.050 25 K CA 3.352 59.595 56.287 -0.072 0.000 0.938 25 K CB -0.129 32.373 32.500 0.003 0.000 0.718 25 K HN -0.314 8.008 8.250 0.120 0.000 0.442 26 K N -0.930 119.435 120.400 -0.059 0.000 2.002 26 K HA -0.219 nan 4.320 nan 0.000 0.209 26 K C 2.169 178.719 176.600 -0.084 0.000 1.048 26 K CA 2.476 58.736 56.287 -0.046 0.000 0.930 26 K CB -0.330 32.169 32.500 -0.002 0.000 0.714 26 K HN -0.484 7.671 8.250 -0.017 0.085 0.438 27 E N -3.885 116.245 120.200 -0.116 0.000 2.478 27 E HA -0.046 nan 4.350 nan 0.000 0.194 27 E C 1.186 177.642 176.600 -0.239 0.000 1.045 27 E CA 1.297 57.620 56.400 -0.128 0.000 0.868 27 E CB 0.456 30.137 29.700 -0.033 0.000 0.885 27 E HN -0.239 8.057 8.360 -0.107 0.000 0.505 28 K N -3.824 116.322 120.400 -0.424 0.000 2.529 28 K HA 0.148 nan 4.320 nan 0.000 0.215 28 K C 0.205 176.591 176.600 -0.357 0.000 1.286 28 K CA -0.482 55.506 56.287 -0.498 0.000 0.997 28 K CB 1.249 33.144 32.500 -1.010 0.000 1.063 28 K HN -0.049 7.930 8.250 -0.452 0.000 0.590 29 G N 0.061 108.691 108.800 -0.284 0.000 2.179 29 G HA2 -0.439 nan 3.960 nan 0.000 0.260 29 G HA3 -0.439 nan 3.960 nan 0.000 0.260 29 G C -1.093 173.734 174.900 -0.121 0.000 0.977 29 G CA 0.925 45.929 45.100 -0.160 0.000 0.641 29 G HN -0.257 7.756 8.290 -0.294 0.101 0.533 30 V N -0.078 119.742 119.914 -0.155 0.000 2.481 30 V HA 0.078 nan 4.120 nan 0.000 0.286 30 V C -0.591 175.530 176.094 0.045 0.000 1.042 30 V CA -0.629 61.666 62.300 -0.008 0.000 0.928 30 V CB 0.628 32.532 31.823 0.134 0.000 0.986 30 V HN -0.486 7.445 8.190 -0.333 0.059 0.462 31 D N 7.250 127.661 120.400 0.018 0.000 2.312 31 D HA 0.067 nan 4.640 nan 0.000 0.252 31 D C -1.476 174.796 176.300 -0.046 0.000 1.150 31 D CA 1.090 55.088 54.000 -0.002 0.000 0.870 31 D CB 1.910 42.703 40.800 -0.011 0.000 1.153 31 D HN -0.038 8.338 8.370 0.009 0.000 0.457 32 V N 3.609 123.472 119.914 -0.085 0.000 2.409 32 V HA 0.556 nan 4.120 nan 0.000 0.291 32 V C -0.699 175.315 176.094 -0.133 0.000 1.020 32 V CA -1.128 61.036 62.300 -0.225 0.000 0.848 32 V CB 1.594 33.139 31.823 -0.463 0.000 0.990 32 V HN 0.199 8.365 8.190 -0.039 0.000 0.430 33 V N 8.943 128.785 119.914 -0.121 0.000 2.370 33 V HA 0.402 nan 4.120 nan 0.000 0.283 33 V C -1.255 174.779 176.094 -0.099 0.000 1.023 33 V CA -1.272 60.984 62.300 -0.073 0.000 0.857 33 V CB 1.779 33.576 31.823 -0.042 0.000 0.985 33 V HN 1.110 9.214 8.190 -0.143 0.000 0.443 34 S N 7.009 122.622 115.700 -0.145 0.000 2.501 34 S HA 0.657 nan 4.470 nan 0.000 0.301 34 S C -1.737 172.538 174.600 -0.542 0.000 1.096 34 S CA -0.758 57.228 58.200 -0.358 0.000 1.063 34 S CB 1.994 64.883 63.200 -0.518 0.000 1.042 34 S HN 0.351 8.604 8.310 -0.094 0.000 0.494 35 S N 4.050 119.394 115.700 -0.593 0.000 2.552 35 S HA 0.362 nan 4.470 nan 0.000 0.314 35 S C -1.998 172.179 174.600 -0.704 0.000 1.099 35 S CA -1.375 56.491 58.200 -0.557 0.000 1.070 35 S CB 1.386 64.278 63.200 -0.514 0.000 0.998 35 S HN 0.631 8.680 8.310 -0.435 0.000 0.474 36 F N 6.282 126.186 119.950 -0.078 0.000 2.469 36 F HA 0.759 nan 4.527 nan 0.000 0.332 36 F C -0.660 175.099 175.800 -0.068 0.000 1.103 36 F CA -1.148 56.831 58.000 -0.034 0.000 0.979 36 F CB 1.985 40.992 39.000 0.012 0.000 1.137 36 F HN 0.179 8.365 8.300 -0.190 0.000 0.463 37 A N 3.657 126.551 122.820 0.124 0.000 2.438 37 A HA 0.262 nan 4.320 nan 0.000 0.301 37 A C -2.402 175.215 177.584 0.056 0.000 1.101 37 A CA -0.515 51.544 52.037 0.036 0.000 0.621 37 A CB 2.419 21.367 19.000 -0.087 0.000 1.350 37 A HN 0.106 8.366 8.150 0.182 0.000 0.496 38 S N -1.063 114.641 115.700 0.007 0.000 2.560 38 S HA -0.079 nan 4.470 nan 0.000 0.284 38 S C 1.452 176.026 174.600 -0.044 0.000 1.327 38 S CA -0.164 58.035 58.200 -0.002 0.000 1.055 38 S CB 0.622 63.802 63.200 -0.034 0.000 0.868 38 S HN 0.401 8.701 8.310 -0.016 0.000 0.506 39 S N 7.083 122.780 115.700 -0.006 0.000 2.400 39 S HA -0.373 nan 4.470 nan 0.000 0.232 39 S C 1.625 176.081 174.600 -0.240 0.000 1.025 39 S CA 4.236 62.477 58.200 0.068 0.000 0.993 39 S CB -0.245 63.040 63.200 0.143 0.000 0.808 39 S HN 0.675 9.004 8.310 0.032 0.000 0.478 40 S N 0.848 116.061 115.700 -0.811 0.000 2.355 40 S HA -0.312 nan 4.470 nan 0.000 0.222 40 S C 1.594 175.673 174.600 -0.868 0.000 1.031 40 S CA 3.799 61.018 58.200 -1.635 0.000 0.993 40 S CB -0.302 61.840 63.200 -1.764 0.000 0.859 40 S HN -0.565 7.359 8.310 -0.606 0.022 0.453 41 T N 5.276 119.521 114.554 -0.515 0.000 2.684 41 T HA -0.238 nan 4.350 nan 0.000 0.267 41 T C 2.290 176.825 174.700 -0.275 0.000 1.036 41 T CA 4.427 66.317 62.100 -0.350 0.000 1.148 41 T CB -0.565 68.159 68.868 -0.240 0.000 0.863 41 T HN -0.127 7.854 8.240 -0.432 0.000 0.436 42 L N -0.124 120.964 121.223 -0.226 0.000 2.056 42 L HA -0.353 nan 4.340 nan 0.000 0.207 42 L C 1.694 178.402 176.870 -0.270 0.000 1.078 42 L CA 3.252 57.980 54.840 -0.187 0.000 0.749 42 L CB -0.752 41.287 42.059 -0.032 0.000 0.901 42 L HN -0.313 7.802 8.230 -0.191 0.000 0.433 43 A N -0.987 121.640 122.820 -0.322 0.000 1.902 43 A HA -0.344 nan 4.320 nan 0.000 0.217 43 A C 2.150 179.708 177.584 -0.043 0.000 1.181 43 A CA 3.201 55.095 52.037 -0.239 0.000 0.623 43 A CB -0.905 18.204 19.000 0.182 0.000 0.818 43 A HN 0.178 8.190 8.150 -0.230 0.000 0.443 44 R N -2.285 118.149 120.500 -0.111 0.000 2.092 44 R HA -0.370 nan 4.340 nan 0.000 0.231 44 R C 2.610 178.905 176.300 -0.008 0.000 1.119 44 R CA 3.660 59.748 56.100 -0.020 0.000 0.970 44 R CB -0.156 30.062 30.300 -0.136 0.000 0.864 44 R HN -0.218 7.895 8.270 -0.261 0.000 0.440 45 Q N -0.167 119.610 119.800 -0.038 0.000 2.119 45 Q HA -0.255 nan 4.340 nan 0.000 0.201 45 Q C 2.617 178.647 176.000 0.049 0.000 0.972 45 Q CA 3.149 58.970 55.803 0.031 0.000 0.847 45 Q CB -0.103 28.686 28.738 0.084 0.000 0.903 45 Q HN -0.286 7.846 8.270 -0.091 0.083 0.433 46 I N -0.573 119.994 120.570 -0.005 0.000 2.315 46 I HA -0.462 nan 4.170 nan 0.000 0.248 46 I C 2.209 178.297 176.117 -0.049 0.000 1.117 46 I CA 3.632 64.870 61.300 -0.104 0.000 1.404 46 I CB -0.134 37.715 38.000 -0.250 0.000 1.071 46 I HN 0.018 8.130 8.210 -0.035 0.078 0.419 47 E N 1.010 121.216 120.200 0.011 0.000 2.077 47 E HA -0.296 nan 4.350 nan 0.000 0.193 47 E C 1.419 178.033 176.600 0.023 0.000 0.989 47 E CA 2.763 59.187 56.400 0.040 0.000 0.800 47 E CB 0.065 29.846 29.700 0.135 0.000 0.746 47 E HN -0.240 8.062 8.360 0.028 0.075 0.452 48 A N -3.036 119.799 122.820 0.025 0.000 2.070 48 A HA -0.114 nan 4.320 nan 0.000 0.220 48 A C 0.369 177.957 177.584 0.007 0.000 1.159 48 A CA 0.952 52.999 52.037 0.017 0.000 0.656 48 A CB 0.440 19.450 19.000 0.016 0.000 0.800 48 A HN -0.113 8.056 8.150 0.031 0.000 0.453 49 G N -4.670 104.129 108.800 -0.002 0.000 2.173 49 G HA2 -0.228 nan 3.960 nan 0.000 0.142 49 G HA3 -0.228 nan 3.960 nan 0.000 0.142 49 G C -0.541 174.351 174.900 -0.014 0.000 1.019 49 G CA -0.761 44.335 45.100 -0.007 0.000 0.699 49 G HN -0.749 7.384 8.290 -0.007 0.152 0.495 50 A N 1.844 124.656 122.820 -0.013 0.000 2.511 50 A HA 0.079 nan 4.320 nan 0.000 0.242 50 A C -1.351 176.147 177.584 -0.144 0.000 1.069 50 A CA -1.530 50.503 52.037 -0.007 0.000 0.763 50 A CB -0.351 18.734 19.000 0.141 0.000 1.001 50 A HN -0.117 8.034 8.150 0.001 0.000 0.498 51 P HA 0.005 nan 4.420 nan 0.000 0.226 51 P C -1.783 175.287 177.300 -0.384 0.000 1.783 51 P CA -0.322 62.698 63.100 -0.135 0.000 0.980 51 P CB -1.446 30.262 31.700 0.013 0.000 1.967 52 A N 1.006 123.355 122.820 -0.784 0.000 2.302 52 A HA 0.041 nan 4.320 nan 0.000 0.285 52 A C -0.563 176.531 177.584 -0.815 0.000 1.105 52 A CA -0.820 50.641 52.037 -0.959 0.000 0.816 52 A CB 1.587 19.621 19.000 -1.611 0.000 1.067 52 A HN -0.362 7.271 8.150 -0.769 0.055 0.489 53 D N 0.658 120.782 120.400 -0.460 0.000 2.323 53 D HA 0.222 nan 4.640 nan 0.000 0.218 53 D C -0.533 175.687 176.300 -0.134 0.000 0.973 53 D CA 2.085 55.919 54.000 -0.276 0.000 0.890 53 D CB 1.616 42.400 40.800 -0.027 0.000 1.011 53 D HN 0.425 8.483 8.370 -0.336 0.110 0.499 54 L N -2.890 118.305 121.223 -0.047 0.000 2.354 54 L HA 0.820 nan 4.340 nan 0.000 0.264 54 L C -2.302 174.687 176.870 0.199 0.000 1.008 54 L CA -0.617 54.291 54.840 0.112 0.000 0.819 54 L CB 4.017 46.211 42.059 0.225 0.000 1.339 54 L HN -0.584 7.594 8.230 -0.086 0.000 0.420 55 F N 3.499 123.488 119.950 0.066 0.000 2.557 55 F HA 0.704 nan 4.527 nan 0.000 0.316 55 F C -2.605 173.281 175.800 0.143 0.000 1.141 55 F CA -2.076 55.992 58.000 0.112 0.000 0.922 55 F CB 3.537 42.591 39.000 0.089 0.000 1.194 55 F HN 0.438 8.911 8.300 0.289 0.000 0.443 56 I N 7.514 128.036 120.570 -0.080 0.000 2.410 56 I HA 0.426 nan 4.170 nan 0.000 0.286 56 I C -2.287 173.596 176.117 -0.390 0.000 1.009 56 I CA -1.151 60.023 61.300 -0.210 0.000 1.111 56 I CB 2.335 40.353 38.000 0.029 0.000 1.262 56 I HN 0.585 8.945 8.210 0.251 0.000 0.443 57 S N 6.919 122.274 115.700 -0.576 0.000 2.608 57 S HA 0.333 nan 4.470 nan 0.000 0.291 57 S C -0.348 174.087 174.600 -0.275 0.000 1.146 57 S CA -2.413 55.535 58.200 -0.419 0.000 1.043 57 S CB 1.824 64.751 63.200 -0.454 0.000 1.037 57 S HN 0.170 8.175 8.310 -0.508 0.000 0.520 58 A N 2.662 125.302 122.820 -0.299 0.000 2.238 58 A HA 0.156 nan 4.320 nan 0.000 0.208 58 A C -1.264 176.071 177.584 -0.414 0.000 1.177 58 A CA 0.490 52.056 52.037 -0.784 0.000 0.804 58 A CB 0.802 19.577 19.000 -0.374 0.000 0.823 58 A HN 0.596 8.684 8.150 -0.103 0.000 0.482 59 D N -5.827 114.483 120.400 -0.150 0.000 2.599 59 D HA 0.129 nan 4.640 nan 0.000 0.252 59 D C 0.447 176.734 176.300 -0.022 0.000 1.232 59 D CA -1.193 52.792 54.000 -0.025 0.000 0.819 59 D CB 1.623 42.353 40.800 -0.118 0.000 1.401 59 D HN -0.752 7.478 8.370 -0.117 0.069 0.429 60 Q N -0.485 119.308 119.800 -0.013 0.000 2.123 60 Q HA -0.326 nan 4.340 nan 0.000 0.199 60 Q C 2.086 178.064 176.000 -0.038 0.000 0.966 60 Q CA 3.400 59.194 55.803 -0.014 0.000 0.845 60 Q CB -0.304 28.430 28.738 -0.006 0.000 0.907 60 Q HN 0.610 8.887 8.270 0.011 0.000 0.439 61 K N 0.666 120.992 120.400 -0.124 0.000 2.034 61 K HA -0.349 nan 4.320 nan 0.000 0.214 61 K C 2.262 178.683 176.600 -0.298 0.000 1.051 61 K CA 3.239 59.357 56.287 -0.282 0.000 0.931 61 K CB -0.584 31.629 32.500 -0.478 0.000 0.715 61 K HN 0.108 8.282 8.250 -0.128 0.000 0.446 62 W N -3.901 117.437 121.300 0.064 0.000 2.519 62 W HA -0.205 nan 4.660 nan 0.000 0.266 62 W C 2.234 178.943 176.519 0.316 0.000 1.253 62 W CA 1.651 59.097 57.345 0.169 0.000 1.274 62 W CB -0.064 29.485 29.460 0.149 0.000 1.114 62 W HN -0.186 8.317 8.180 -0.010 -0.330 0.596 63 M N 0.884 120.686 119.600 0.337 0.000 2.193 63 M HA -0.244 nan 4.480 nan 0.000 0.265 63 M C 1.161 177.600 176.300 0.232 0.000 1.071 63 M CA 2.085 57.568 55.300 0.305 0.000 1.140 63 M CB -0.536 32.124 32.600 0.100 0.000 1.369 63 M HN -0.507 7.763 8.290 0.192 0.135 0.423 64 D N 0.180 120.657 120.400 0.127 0.000 2.123 64 D HA -0.358 nan 4.640 nan 0.000 0.196 64 D C 2.246 178.601 176.300 0.091 0.000 0.992 64 D CA 3.818 57.857 54.000 0.066 0.000 0.833 64 D CB -0.381 40.417 40.800 -0.004 0.000 0.954 64 D HN 0.176 8.597 8.370 0.086 0.000 0.455 65 Y N 0.709 121.017 120.300 0.015 0.000 2.097 65 Y HA -0.531 nan 4.550 nan 0.000 0.282 65 Y C 1.068 177.035 175.900 0.113 0.000 1.152 65 Y CA 3.800 61.926 58.100 0.044 0.000 1.136 65 Y CB -0.007 38.514 38.460 0.101 0.000 0.975 65 Y HN -0.240 8.091 8.280 0.215 0.078 0.498 66 A N -1.792 121.232 122.820 0.339 0.000 1.933 66 A HA -0.375 nan 4.320 nan 0.000 0.218 66 A C 2.019 179.641 177.584 0.064 0.000 1.175 66 A CA 2.995 55.153 52.037 0.201 0.000 0.628 66 A CB -0.762 18.419 19.000 0.302 0.000 0.814 66 A HN -0.464 7.998 8.150 0.519 0.000 0.444 67 V N -1.247 118.716 119.914 0.080 0.000 2.343 67 V HA -0.491 nan 4.120 nan 0.000 0.247 67 V C 2.730 178.807 176.094 -0.027 0.000 1.051 67 V CA 4.448 66.767 62.300 0.033 0.000 1.036 67 V CB -0.992 30.857 31.823 0.042 0.000 0.654 67 V HN 0.341 8.538 8.190 0.135 0.074 0.451 68 D N 0.050 120.405 120.400 -0.074 0.000 2.178 68 D HA -0.140 nan 4.640 nan 0.000 0.201 68 D C 1.649 177.863 176.300 -0.143 0.000 0.980 68 D CA 2.686 56.616 54.000 -0.116 0.000 0.842 68 D CB -0.482 40.221 40.800 -0.162 0.000 0.948 68 D HN -0.074 8.255 8.370 -0.068 0.000 0.472 69 K N -3.018 117.271 120.400 -0.184 0.000 2.476 69 K HA 0.054 nan 4.320 nan 0.000 0.196 69 K C -0.731 175.823 176.600 -0.076 0.000 1.025 69 K CA -1.148 55.046 56.287 -0.154 0.000 1.138 69 K CB -0.649 31.735 32.500 -0.194 0.000 0.860 69 K HN -0.742 7.268 8.250 -0.206 0.116 0.515 70 K N -4.619 115.749 120.400 -0.054 0.000 3.129 70 K HA -0.336 nan 4.320 nan 0.000 0.273 70 K C -0.178 176.414 176.600 -0.014 0.000 1.123 70 K CA 0.821 57.092 56.287 -0.028 0.000 0.800 70 K CB -2.190 30.293 32.500 -0.027 0.000 1.238 70 K HN -0.198 7.809 8.250 -0.060 0.207 0.492 71 A N -3.682 119.132 122.820 -0.009 0.000 2.348 71 A HA 0.055 nan 4.320 nan 0.000 0.224 71 A C -1.658 175.936 177.584 0.017 0.000 1.227 71 A CA 0.210 52.246 52.037 -0.002 0.000 0.885 71 A CB 1.227 20.219 19.000 -0.014 0.000 0.933 71 A HN -0.046 8.075 8.150 -0.012 0.021 0.506 72 I N -2.534 118.055 120.570 0.032 0.000 2.509 72 I HA 0.334 nan 4.170 nan 0.000 0.293 72 I C -1.660 174.474 176.117 0.028 0.000 1.020 72 I CA -2.806 58.523 61.300 0.049 0.000 1.088 72 I CB 2.571 40.626 38.000 0.091 0.000 1.267 72 I HN -0.765 7.401 8.210 0.023 0.058 0.430 73 D N 6.835 127.246 120.400 0.018 0.000 2.416 73 D HA 0.089 nan 4.640 nan 0.000 0.240 73 D C 1.253 177.551 176.300 -0.004 0.000 1.250 73 D CA -0.370 53.628 54.000 -0.004 0.000 0.967 73 D CB 0.477 41.261 40.800 -0.027 0.000 1.059 73 D HN 0.286 8.669 8.370 0.021 0.000 0.512 74 T N 1.889 116.446 114.554 0.006 0.000 2.803 74 T HA -0.276 nan 4.350 nan 0.000 0.269 74 T C 1.622 176.328 174.700 0.009 0.000 1.052 74 T CA 2.938 65.046 62.100 0.014 0.000 1.136 74 T CB -0.514 68.362 68.868 0.013 0.000 0.864 74 T HN -0.044 8.199 8.240 0.006 0.000 0.467 75 A N 2.104 124.923 122.820 -0.003 0.000 2.125 75 A HA -0.124 nan 4.320 nan 0.000 0.219 75 A C 1.322 178.906 177.584 -0.001 0.000 1.156 75 A CA 2.350 54.387 52.037 -0.000 0.000 0.671 75 A CB -0.671 18.325 19.000 -0.007 0.000 0.794 75 A HN 0.386 8.532 8.150 -0.008 0.000 0.459 76 T N -6.382 108.152 114.554 -0.032 0.000 3.065 76 T HA -0.004 nan 4.350 nan 0.000 0.252 76 T C -0.089 174.660 174.700 0.081 0.000 1.099 76 T CA -0.327 61.733 62.100 -0.066 0.000 1.063 76 T CB 0.339 69.015 68.868 -0.320 0.000 0.948 76 T HN -0.219 7.846 8.240 -0.038 0.153 0.506 77 R N 3.066 123.608 120.500 0.069 0.000 2.484 77 R HA -0.123 nan 4.340 nan 0.000 0.293 77 R C -0.891 175.466 176.300 0.096 0.000 1.023 77 R CA 1.092 57.246 56.100 0.091 0.000 1.037 77 R CB 0.283 30.620 30.300 0.061 0.000 0.951 77 R HN -0.491 7.637 8.270 0.040 0.166 0.418 78 Q N 6.185 126.042 119.800 0.095 0.000 2.353 78 Q HA 0.187 nan 4.340 nan 0.000 0.275 78 Q C -1.818 174.189 176.000 0.011 0.000 1.029 78 Q CA -0.676 55.159 55.803 0.054 0.000 0.848 78 Q CB 4.514 33.291 28.738 0.066 0.000 1.390 78 Q HN 0.465 8.797 8.270 0.103 0.000 0.401 79 T N 6.681 121.233 114.554 -0.003 0.000 2.799 79 T HA 0.127 nan 4.350 nan 0.000 0.296 79 T C -0.842 173.824 174.700 -0.056 0.000 0.947 79 T CA 1.673 63.763 62.100 -0.016 0.000 1.141 79 T CB 0.088 68.955 68.868 -0.003 0.000 0.891 79 T HN 0.301 8.543 8.240 0.003 0.000 0.533 80 L N 7.567 128.734 121.223 -0.094 0.000 2.362 80 L HA 0.277 nan 4.340 nan 0.000 0.204 80 L C -1.579 175.140 176.870 -0.251 0.000 1.060 80 L CA 1.113 55.838 54.840 -0.192 0.000 0.827 80 L CB 2.213 44.109 42.059 -0.272 0.000 1.027 80 L HN 0.820 8.903 8.230 -0.065 0.107 0.474 81 L N -6.333 114.753 121.223 -0.229 0.000 2.303 81 L HA 0.646 nan 4.340 nan 0.000 0.256 81 L C -1.582 175.280 176.870 -0.014 0.000 1.034 81 L CA -1.819 52.868 54.840 -0.254 0.000 0.832 81 L CB 3.929 45.600 42.059 -0.645 0.000 1.403 81 L HN -0.849 7.306 8.230 -0.124 0.000 0.419 82 G N -2.517 106.290 108.800 0.011 0.000 2.630 82 G HA2 0.629 nan 3.960 nan 0.000 0.296 82 G HA3 0.629 nan 3.960 nan 0.000 0.296 82 G C -2.401 172.561 174.900 0.104 0.000 1.285 82 G CA -1.370 43.781 45.100 0.085 0.000 0.958 82 G HN 0.464 8.642 8.290 -0.033 0.093 0.479 83 N N -1.800 116.949 118.700 0.082 0.000 3.116 83 N HA 0.409 nan 4.740 nan 0.000 0.244 83 N C -2.340 173.190 175.510 0.034 0.000 1.485 83 N CA -0.763 52.307 53.050 0.032 0.000 0.884 83 N CB 3.893 42.399 38.487 0.033 0.000 1.415 83 N HN -0.325 8.093 8.380 0.064 0.000 0.524 84 S N -1.524 114.207 115.700 0.052 0.000 2.648 84 S HA 0.263 nan 4.470 nan 0.000 0.305 84 S C -1.603 173.060 174.600 0.105 0.000 1.094 84 S CA -1.442 56.809 58.200 0.086 0.000 0.983 84 S CB 2.494 65.741 63.200 0.078 0.000 1.101 84 S HN 0.210 8.539 8.310 0.033 0.000 0.514 85 L N 2.576 123.846 121.223 0.078 0.000 2.287 85 L HA 0.796 nan 4.340 nan 0.000 0.287 85 L C -1.666 175.337 176.870 0.222 0.000 1.022 85 L CA -0.514 54.320 54.840 -0.009 0.000 0.814 85 L CB 1.849 43.682 42.059 -0.377 0.000 1.217 85 L HN 0.117 8.444 8.230 0.162 0.000 0.420 86 V N 2.396 122.422 119.914 0.187 0.000 3.158 86 V HA 0.779 nan 4.120 nan 0.000 0.311 86 V C -2.011 174.235 176.094 0.253 0.000 1.181 86 V CA -3.019 59.420 62.300 0.232 0.000 1.054 86 V CB 4.035 35.916 31.823 0.096 0.000 1.085 86 V HN 0.969 9.205 8.190 0.077 0.000 0.446 87 V N 0.689 120.706 119.914 0.172 0.000 2.417 87 V HA 0.723 nan 4.120 nan 0.000 0.291 87 V C -1.108 175.043 176.094 0.096 0.000 1.024 87 V CA -1.229 61.185 62.300 0.191 0.000 0.861 87 V CB 0.696 32.645 31.823 0.210 0.000 0.985 87 V HN 0.111 8.338 8.190 0.061 0.000 0.436 88 V N 1.428 121.409 119.914 0.111 0.000 2.919 88 V HA 1.094 nan 4.120 nan 0.000 0.316 88 V C -2.222 173.930 176.094 0.097 0.000 1.077 88 V CA -3.489 58.858 62.300 0.078 0.000 0.977 88 V CB 3.325 35.182 31.823 0.057 0.000 1.039 88 V HN 0.892 9.163 8.190 0.135 0.000 0.441 89 A N -0.762 122.104 122.820 0.077 0.000 2.527 89 A HA 0.808 nan 4.320 nan 0.000 0.293 89 A C -3.597 174.020 177.584 0.054 0.000 1.117 89 A CA -2.928 49.156 52.037 0.078 0.000 0.723 89 A CB 1.766 20.819 19.000 0.089 0.000 1.313 89 A HN 0.499 8.684 8.150 0.059 0.000 0.411 90 P HA -0.010 nan 4.420 nan 0.000 0.267 90 P C 0.347 177.666 177.300 0.031 0.000 1.200 90 P CA -0.279 62.842 63.100 0.035 0.000 0.772 90 P CB 0.123 31.842 31.700 0.031 0.000 0.855 91 K N 6.076 126.491 120.400 0.026 0.000 2.034 91 K HA -0.430 nan 4.320 nan 0.000 0.214 91 K C 0.943 177.555 176.600 0.019 0.000 1.051 91 K CA 2.855 59.154 56.287 0.021 0.000 0.931 91 K CB -0.324 32.187 32.500 0.018 0.000 0.715 91 K HN 0.162 8.349 8.250 0.025 0.078 0.446 92 A N -4.840 117.991 122.820 0.018 0.000 2.291 92 A HA 0.081 nan 4.320 nan 0.000 0.220 92 A C -0.177 177.417 177.584 0.017 0.000 1.262 92 A CA -0.370 51.676 52.037 0.016 0.000 0.867 92 A CB -1.430 17.578 19.000 0.014 0.000 0.888 92 A HN -0.087 8.075 8.150 0.019 0.000 0.487 93 S N -0.101 115.612 115.700 0.022 0.000 2.617 93 S HA 0.035 nan 4.470 nan 0.000 0.269 93 S C 1.372 175.985 174.600 0.022 0.000 1.292 93 S CA -0.882 57.332 58.200 0.024 0.000 1.010 93 S CB 1.418 64.638 63.200 0.034 0.000 0.944 93 S HN -0.566 7.575 8.310 0.025 0.184 0.536 94 V N -2.877 117.048 119.914 0.019 0.000 3.649 94 V HA 0.219 nan 4.120 nan 0.000 0.275 94 V C 0.105 176.211 176.094 0.019 0.000 1.281 94 V CA -1.250 61.059 62.300 0.015 0.000 1.143 94 V CB -0.813 31.015 31.823 0.008 0.000 0.892 94 V HN 0.216 8.417 8.190 0.018 0.000 0.441 95 Q N 2.568 122.386 119.800 0.030 0.000 2.286 95 Q HA -0.114 nan 4.340 nan 0.000 0.290 95 Q C -1.358 174.677 176.000 0.059 0.000 1.049 95 Q CA 1.032 56.862 55.803 0.046 0.000 0.923 95 Q CB 0.751 29.532 28.738 0.073 0.000 1.183 95 Q HN -0.533 7.667 8.270 0.032 0.090 0.383 96 K N 4.912 125.351 120.400 0.064 0.000 2.123 96 K HA 0.124 nan 4.320 nan 0.000 0.248 96 K C -1.210 175.464 176.600 0.123 0.000 0.969 96 K CA -1.150 55.176 56.287 0.065 0.000 0.882 96 K CB 1.255 33.776 32.500 0.036 0.000 1.080 96 K HN 0.019 8.301 8.250 0.053 0.000 0.441 97 D N 0.046 120.486 120.400 0.066 0.000 2.478 97 D HA 0.086 nan 4.640 nan 0.000 0.234 97 D C -0.740 175.631 176.300 0.119 0.000 1.154 97 D CA 1.517 55.533 54.000 0.026 0.000 0.874 97 D CB 0.360 41.141 40.800 -0.032 0.000 1.198 97 D HN -0.111 8.280 8.370 0.035 0.000 0.455 98 F N -0.434 119.453 119.950 -0.106 0.000 2.668 98 F HA 0.342 nan 4.527 nan 0.000 0.309 98 F C -2.176 173.528 175.800 -0.161 0.000 1.117 98 F CA -1.198 56.715 58.000 -0.145 0.000 0.951 98 F CB 2.236 41.116 39.000 -0.200 0.000 1.323 98 F HN 0.180 8.264 8.300 -0.360 0.000 0.451 99 T N 1.330 115.904 114.554 0.033 0.000 2.928 99 T HA 0.345 nan 4.350 nan 0.000 0.284 99 T C -1.036 173.648 174.700 -0.028 0.000 1.008 99 T CA -0.469 61.590 62.100 -0.069 0.000 1.057 99 T CB 1.204 70.050 68.868 -0.037 0.000 1.018 99 T HN -0.149 8.161 8.240 0.117 0.000 0.493 100 I N 4.071 124.574 120.570 -0.112 0.000 2.354 100 I HA 0.290 nan 4.170 nan 0.000 0.286 100 I C -1.273 174.837 176.117 -0.013 0.000 1.007 100 I CA -0.307 60.937 61.300 -0.092 0.000 1.167 100 I CB 0.940 38.788 38.000 -0.254 0.000 1.320 100 I HN 0.307 8.434 8.210 -0.137 0.000 0.458 101 D N 6.781 127.197 120.400 0.028 0.000 2.752 101 D HA 0.316 nan 4.640 nan 0.000 0.313 101 D C -0.074 176.285 176.300 0.098 0.000 1.225 101 D CA -1.067 52.968 54.000 0.058 0.000 0.976 101 D CB 0.777 41.593 40.800 0.027 0.000 1.443 101 D HN 0.410 8.786 8.370 0.010 0.000 0.515 102 S N -1.482 114.273 115.700 0.092 0.000 2.420 102 S HA -0.277 nan 4.470 nan 0.000 0.237 102 S C 0.350 175.008 174.600 0.096 0.000 1.023 102 S CA 3.197 61.461 58.200 0.106 0.000 0.991 102 S CB 0.011 63.259 63.200 0.079 0.000 0.792 102 S HN 0.182 8.536 8.310 0.074 0.000 0.488 103 K N 0.284 120.717 120.400 0.055 0.000 2.814 103 K HA 0.247 nan 4.320 nan 0.000 0.213 103 K C -0.900 175.690 176.600 -0.017 0.000 1.113 103 K CA -1.103 55.201 56.287 0.030 0.000 1.145 103 K CB -0.067 32.441 32.500 0.014 0.000 0.948 103 K HN -0.696 7.723 8.250 0.042 -0.144 0.464 104 T N 2.584 117.118 114.554 -0.034 0.000 2.869 104 T HA 0.013 nan 4.350 nan 0.000 0.295 104 T C -0.143 174.411 174.700 -0.243 0.000 0.987 104 T CA 0.717 62.681 62.100 -0.227 0.000 1.109 104 T CB 0.701 69.304 68.868 -0.441 0.000 0.932 104 T HN -0.553 7.651 8.240 0.047 0.064 0.518 105 N N 5.085 123.603 118.700 -0.303 0.000 2.918 105 N HA 0.132 nan 4.740 nan 0.000 0.247 105 N C 0.393 175.769 175.510 -0.224 0.000 1.117 105 N CA -2.164 50.779 53.050 -0.179 0.000 1.005 105 N CB -0.576 37.829 38.487 -0.136 0.000 1.297 105 N HN 0.302 8.476 8.380 -0.344 0.000 0.513 106 W N 4.678 125.919 121.300 -0.098 0.000 2.363 106 W HA -0.297 nan 4.660 nan 0.000 0.296 106 W C 1.441 177.903 176.519 -0.096 0.000 1.212 106 W CA 3.619 60.902 57.345 -0.103 0.000 1.260 106 W CB -0.178 29.262 29.460 -0.033 0.000 1.131 106 W HN -0.283 8.003 8.180 0.176 0.000 0.530 107 T N 0.562 115.205 114.554 0.148 0.000 2.720 107 T HA -0.415 nan 4.350 nan 0.000 0.268 107 T C 2.209 176.915 174.700 0.009 0.000 1.037 107 T CA 4.673 66.811 62.100 0.064 0.000 1.144 107 T CB -0.772 68.119 68.868 0.039 0.000 0.864 107 T HN 0.048 8.384 8.240 0.160 0.000 0.444 108 S N 1.237 116.917 115.700 -0.033 0.000 2.368 108 S HA -0.202 nan 4.470 nan 0.000 0.224 108 S C 1.468 176.016 174.600 -0.087 0.000 1.029 108 S CA 2.966 61.128 58.200 -0.064 0.000 0.988 108 S CB -0.665 62.479 63.200 -0.093 0.000 0.838 108 S HN -0.613 7.843 8.310 -0.039 -0.169 0.462 109 L N 0.229 121.367 121.223 -0.141 0.000 2.042 109 L HA -0.236 nan 4.340 nan 0.000 0.210 109 L C 1.937 178.773 176.870 -0.057 0.000 1.076 109 L CA 2.652 57.380 54.840 -0.186 0.000 0.749 109 L CB -0.418 41.415 42.059 -0.376 0.000 0.893 109 L HN -0.650 7.484 8.230 -0.160 0.000 0.432 110 L N -3.096 118.134 121.223 0.012 0.000 2.044 110 L HA -0.208 nan 4.340 nan 0.000 0.205 110 L C 0.631 177.509 176.870 0.013 0.000 1.075 110 L CA 1.511 56.375 54.840 0.040 0.000 0.747 110 L CB 0.669 42.768 42.059 0.067 0.000 0.903 110 L HN 0.066 8.313 8.230 0.027 0.000 0.435 111 N N -1.599 117.102 118.700 0.001 0.000 2.708 111 N HA -0.341 nan 4.740 nan 0.000 0.255 111 N C 0.274 175.783 175.510 -0.002 0.000 1.046 111 N CA 0.600 53.646 53.050 -0.006 0.000 0.715 111 N CB -1.369 37.111 38.487 -0.012 0.000 0.895 111 N HN -0.119 8.262 8.380 0.002 0.000 0.545 112 G N -6.424 102.375 108.800 -0.001 0.000 2.205 112 G HA2 -0.383 nan 3.960 nan 0.000 0.261 112 G HA3 -0.383 nan 3.960 nan 0.000 0.261 112 G C -0.065 174.834 174.900 -0.000 0.000 0.980 112 G CA -0.105 44.993 45.100 -0.003 0.000 0.632 112 G HN 0.448 8.738 8.290 -0.000 0.000 0.533 113 G N -0.538 108.266 108.800 0.007 0.000 2.502 113 G HA2 0.191 nan 3.960 nan 0.000 0.305 113 G HA3 0.191 nan 3.960 nan 0.000 0.305 113 G C -1.518 173.389 174.900 0.013 0.000 1.190 113 G CA -0.909 44.198 45.100 0.012 0.000 0.933 113 G HN -0.535 7.555 8.290 0.009 0.206 0.503 114 R N -1.829 118.678 120.500 0.013 0.000 2.573 114 R HA 0.231 nan 4.340 nan 0.000 0.272 114 R C -0.909 175.405 176.300 0.025 0.000 1.009 114 R CA -0.863 55.241 56.100 0.006 0.000 1.059 114 R CB 2.402 32.700 30.300 -0.004 0.000 1.112 114 R HN 0.230 8.508 8.270 0.014 0.000 0.517 115 L N 1.894 123.126 121.223 0.014 0.000 2.259 115 L HA 0.329 nan 4.340 nan 0.000 0.288 115 L C -1.567 175.316 176.870 0.021 0.000 1.051 115 L CA -1.480 53.381 54.840 0.036 0.000 0.824 115 L CB 1.535 43.598 42.059 0.006 0.000 1.206 115 L HN 0.391 8.614 8.230 -0.012 0.000 0.429 116 A N 7.427 130.269 122.820 0.036 0.000 2.454 116 A HA 0.389 nan 4.320 nan 0.000 0.260 116 A C -1.979 175.612 177.584 0.012 0.000 1.106 116 A CA 0.104 52.153 52.037 0.020 0.000 0.780 116 A CB 0.235 19.250 19.000 0.025 0.000 1.044 116 A HN 0.671 8.855 8.150 0.056 0.000 0.498 117 V N -3.404 116.506 119.914 -0.007 0.000 3.147 117 V HA 0.702 nan 4.120 nan 0.000 0.306 117 V C -0.913 175.156 176.094 -0.042 0.000 1.209 117 V CA -2.679 59.605 62.300 -0.026 0.000 1.023 117 V CB 3.818 35.635 31.823 -0.010 0.000 1.059 117 V HN -0.048 8.137 8.190 -0.009 0.000 0.435 118 G N -0.081 108.677 108.800 -0.069 0.000 2.483 118 G HA2 -0.178 nan 3.960 nan 0.000 0.248 118 G HA3 -0.178 nan 3.960 nan 0.000 0.248 118 G C -0.796 174.046 174.900 -0.097 0.000 1.248 118 G CA -0.595 44.460 45.100 -0.074 0.000 0.838 118 G HN 0.333 8.569 8.290 -0.089 0.000 0.566 119 D N 3.725 124.039 120.400 -0.143 0.000 2.554 119 D HA -0.094 nan 4.640 nan 0.000 0.251 119 D C 0.765 176.922 176.300 -0.237 0.000 1.213 119 D CA -1.781 52.086 54.000 -0.221 0.000 0.900 119 D CB 1.351 41.907 40.800 -0.406 0.000 1.135 119 D HN -0.300 7.994 8.370 -0.127 0.000 0.522 120 P HA -0.118 nan 4.420 nan 0.000 0.228 120 P C -0.015 177.222 177.300 -0.104 0.000 1.151 120 P CA 1.454 64.501 63.100 -0.088 0.000 0.770 120 P CB 0.087 31.800 31.700 0.022 0.000 0.786 121 E N -3.138 116.974 120.200 -0.146 0.000 2.208 121 E HA -0.188 nan 4.350 nan 0.000 0.193 121 E C 0.589 177.222 176.600 0.055 0.000 0.988 121 E CA 1.781 58.153 56.400 -0.048 0.000 0.828 121 E CB 0.565 30.271 29.700 0.011 0.000 0.763 121 E HN -0.169 8.307 8.360 -0.205 -0.239 0.478 122 H N -10.525 108.579 119.070 0.058 0.000 3.672 122 H HA 0.269 nan 4.556 nan 0.000 0.244 122 H C -0.302 175.059 175.328 0.055 0.000 1.046 122 H CA -0.012 56.108 56.048 0.120 0.000 1.111 122 H CB 1.782 31.556 29.762 0.019 0.000 1.280 122 H HN -0.333 7.634 8.280 -0.467 0.034 0.754 123 V N 3.758 123.627 119.914 -0.076 0.000 2.521 123 V HA 0.022 nan 4.120 nan 0.000 0.286 123 V C -1.235 174.869 176.094 0.016 0.000 1.034 123 V CA -0.479 61.811 62.300 -0.017 0.000 1.045 123 V CB -1.689 30.095 31.823 -0.065 0.000 0.974 123 V HN -0.134 7.856 8.190 -0.334 0.000 0.480 124 P HA -0.331 nan 4.420 nan 0.000 0.216 124 P C 0.874 178.174 177.300 0.001 0.000 1.157 124 P CA 3.328 66.423 63.100 -0.008 0.000 0.880 124 P CB 0.051 31.817 31.700 0.110 0.000 0.791 125 A N -4.262 118.629 122.820 0.118 0.000 1.978 125 A HA -0.198 nan 4.320 nan 0.000 0.220 125 A C 2.587 180.108 177.584 -0.106 0.000 1.170 125 A CA 2.657 54.653 52.037 -0.067 0.000 0.636 125 A CB -0.967 17.801 19.000 -0.387 0.000 0.810 125 A HN 0.207 8.452 8.150 0.159 0.000 0.448 126 G N -1.662 107.080 108.800 -0.097 0.000 2.408 126 G HA2 -0.185 nan 3.960 nan 0.000 0.215 126 G HA3 -0.185 nan 3.960 nan 0.000 0.215 126 G C 1.188 176.010 174.900 -0.130 0.000 1.156 126 G CA 1.514 46.551 45.100 -0.105 0.000 0.793 126 G HN -0.377 7.746 8.290 -0.076 0.122 0.535 127 I N 2.812 123.289 120.570 -0.155 0.000 2.252 127 I HA -0.489 nan 4.170 nan 0.000 0.245 127 I C 1.647 177.639 176.117 -0.209 0.000 1.102 127 I CA 4.126 65.299 61.300 -0.211 0.000 1.385 127 I CB 0.026 37.884 38.000 -0.237 0.000 1.064 127 I HN -0.181 7.856 8.210 -0.136 0.091 0.414 128 Y N -1.534 118.674 120.300 -0.153 0.000 2.181 128 Y HA -0.461 nan 4.550 nan 0.000 0.288 128 Y C 1.854 177.575 175.900 -0.299 0.000 1.146 128 Y CA 3.802 61.775 58.100 -0.212 0.000 1.164 128 Y CB -1.304 36.992 38.460 -0.275 0.000 0.982 128 Y HN 0.119 8.280 8.280 -0.198 0.000 0.515 129 A N -1.708 121.013 122.820 -0.165 0.000 1.877 129 A HA -0.395 nan 4.320 nan 0.000 0.216 129 A C 1.699 179.174 177.584 -0.182 0.000 1.186 129 A CA 3.228 55.100 52.037 -0.275 0.000 0.620 129 A CB -0.907 17.966 19.000 -0.213 0.000 0.822 129 A HN -0.248 7.834 8.150 -0.114 0.000 0.443 130 K N -1.243 119.024 120.400 -0.221 0.000 2.057 130 K HA -0.367 nan 4.320 nan 0.000 0.207 130 K C 1.738 178.110 176.600 -0.379 0.000 1.049 130 K CA 3.459 59.468 56.287 -0.464 0.000 0.931 130 K CB -0.120 31.951 32.500 -0.715 0.000 0.714 130 K HN 0.021 8.149 8.250 -0.204 0.000 0.440 131 E N -0.928 119.132 120.200 -0.233 0.000 2.058 131 E HA -0.338 nan 4.350 nan 0.000 0.194 131 E C 2.082 178.667 176.600 -0.025 0.000 0.997 131 E CA 3.068 59.392 56.400 -0.125 0.000 0.801 131 E CB -0.094 29.582 29.700 -0.039 0.000 0.746 131 E HN -0.476 7.759 8.360 -0.209 0.000 0.450 132 A N -0.264 122.569 122.820 0.021 0.000 1.858 132 A HA -0.244 nan 4.320 nan 0.000 0.216 132 A C 2.328 180.032 177.584 0.200 0.000 1.190 132 A CA 3.133 55.258 52.037 0.147 0.000 0.617 132 A CB -0.661 18.400 19.000 0.103 0.000 0.827 132 A HN -0.219 7.909 8.150 -0.037 0.000 0.443 133 L N -2.893 118.427 121.223 0.161 0.000 2.131 133 L HA -0.519 nan 4.340 nan 0.000 0.210 133 L C 2.502 179.487 176.870 0.192 0.000 1.092 133 L CA 2.825 57.790 54.840 0.208 0.000 0.759 133 L CB -0.536 41.660 42.059 0.227 0.000 0.903 133 L HN 0.221 8.490 8.230 0.065 0.000 0.435 134 Q N -1.823 118.021 119.800 0.074 0.000 2.123 134 Q HA -0.276 nan 4.340 nan 0.000 0.199 134 Q C 3.057 179.102 176.000 0.075 0.000 0.966 134 Q CA 3.149 58.981 55.803 0.049 0.000 0.845 134 Q CB -0.224 28.431 28.738 -0.140 0.000 0.907 134 Q HN 0.065 8.300 8.270 -0.026 0.019 0.439 135 K N 1.470 121.914 120.400 0.073 0.000 2.148 135 K HA -0.197 nan 4.320 nan 0.000 0.204 135 K C 1.239 177.910 176.600 0.120 0.000 1.050 135 K CA 2.538 58.876 56.287 0.085 0.000 0.942 135 K CB 0.004 32.553 32.500 0.082 0.000 0.724 135 K HN -0.426 7.785 8.250 0.062 0.076 0.446 136 L N -4.037 117.287 121.223 0.168 0.000 2.611 136 L HA 0.099 nan 4.340 nan 0.000 0.229 136 L C 0.205 177.186 176.870 0.185 0.000 1.137 136 L CA -0.394 54.562 54.840 0.195 0.000 0.901 136 L CB 0.006 42.234 42.059 0.281 0.000 1.098 136 L HN -0.432 7.891 8.230 0.185 0.018 0.456 137 G N -2.255 106.641 108.800 0.160 0.000 2.175 137 G HA2 -0.357 nan 3.960 nan 0.000 0.265 137 G HA3 -0.357 nan 3.960 nan 0.000 0.265 137 G C -0.363 174.634 174.900 0.162 0.000 0.979 137 G CA 0.910 46.099 45.100 0.149 0.000 0.663 137 G HN -0.407 7.771 8.290 0.147 0.200 0.533 138 A N -1.492 121.436 122.820 0.180 0.000 2.238 138 A HA 0.156 nan 4.320 nan 0.000 0.210 138 A C 0.769 178.387 177.584 0.057 0.000 1.179 138 A CA -0.103 52.001 52.037 0.111 0.000 0.827 138 A CB -0.130 18.891 19.000 0.035 0.000 0.856 138 A HN -0.167 8.045 8.150 0.201 0.059 0.488 139 W N 0.169 121.436 121.300 -0.056 0.000 2.317 139 W HA -0.495 nan 4.660 nan 0.000 0.318 139 W C -0.347 176.140 176.519 -0.053 0.000 1.227 139 W CA 4.339 61.642 57.345 -0.069 0.000 1.269 139 W CB -0.098 29.337 29.460 -0.041 0.000 1.155 139 W HN -0.322 7.998 8.180 0.311 0.047 0.484 140 D N -4.024 116.354 120.400 -0.036 0.000 2.190 140 D HA -0.300 nan 4.640 nan 0.000 0.200 140 D C 1.499 177.681 176.300 -0.198 0.000 0.992 140 D CA 3.082 56.996 54.000 -0.142 0.000 0.854 140 D CB -0.254 40.546 40.800 -0.000 0.000 0.936 140 D HN 0.230 8.695 8.370 0.157 0.000 0.462 141 T N 0.755 115.224 114.554 -0.143 0.000 2.851 141 T HA -0.099 nan 4.350 nan 0.000 0.262 141 T C 1.948 176.531 174.700 -0.195 0.000 1.043 141 T CA 3.115 65.145 62.100 -0.117 0.000 1.140 141 T CB 0.337 69.187 68.868 -0.030 0.000 0.872 141 T HN -0.604 7.554 8.240 -0.088 0.028 0.446 142 L N 0.345 121.389 121.223 -0.298 0.000 2.209 142 L HA 0.018 nan 4.340 nan 0.000 0.207 142 L C 2.060 178.628 176.870 -0.502 0.000 1.094 142 L CA 0.911 55.534 54.840 -0.363 0.000 0.790 142 L CB -1.184 40.636 42.059 -0.397 0.000 0.932 142 L HN -0.125 7.848 8.230 -0.292 0.082 0.447 143 S N 0.958 116.159 115.700 -0.832 0.000 2.380 143 S HA -0.216 nan 4.470 nan 0.000 0.229 143 S C -0.071 174.281 174.600 -0.413 0.000 1.043 143 S CA 4.601 62.283 58.200 -0.863 0.000 1.038 143 S CB -2.384 60.163 63.200 -1.087 0.000 0.872 143 S HN 0.375 8.115 8.310 -0.950 0.000 0.456 144 P HA 0.138 nan 4.420 nan 0.000 0.245 144 P C 0.014 177.231 177.300 -0.138 0.000 1.212 144 P CA 0.730 63.724 63.100 -0.177 0.000 0.774 144 P CB -0.352 31.265 31.700 -0.137 0.000 0.999 145 K N -2.038 118.266 120.400 -0.161 0.000 2.414 145 K HA 0.193 nan 4.320 nan 0.000 0.204 145 K C -1.119 175.424 176.600 -0.095 0.000 1.026 145 K CA -1.002 55.221 56.287 -0.107 0.000 1.108 145 K CB 0.703 33.150 32.500 -0.089 0.000 0.855 145 K HN 0.089 8.006 8.250 -0.224 0.198 0.517 146 L N -0.606 120.545 121.223 -0.119 0.000 2.453 146 L HA 0.283 nan 4.340 nan 0.000 0.261 146 L C -1.108 175.735 176.870 -0.046 0.000 1.179 146 L CA -0.532 54.259 54.840 -0.081 0.000 0.813 146 L CB 0.814 42.819 42.059 -0.089 0.000 1.110 146 L HN -0.772 7.308 8.230 -0.152 0.059 0.466 147 A N -0.100 122.704 122.820 -0.026 0.000 2.842 147 A HA 0.561 nan 4.320 nan 0.000 0.339 147 A C -2.875 174.700 177.584 -0.014 0.000 1.177 147 A CA -3.052 48.976 52.037 -0.016 0.000 0.797 147 A CB -0.109 18.888 19.000 -0.005 0.000 1.094 147 A HN 0.565 8.702 8.150 -0.021 0.000 0.474 148 P HA 0.386 nan 4.420 nan 0.000 0.272 148 P C -1.649 175.638 177.300 -0.021 0.000 1.230 148 P CA -0.489 62.596 63.100 -0.024 0.000 0.788 148 P CB 0.746 32.428 31.700 -0.029 0.000 0.949 149 A N 0.793 123.595 122.820 -0.029 0.000 2.515 149 A HA 0.254 nan 4.320 nan 0.000 0.296 149 A C 0.185 177.758 177.584 -0.018 0.000 1.094 149 A CA -1.289 50.739 52.037 -0.016 0.000 0.718 149 A CB 2.609 21.603 19.000 -0.010 0.000 1.307 149 A HN -0.273 7.926 8.150 -0.043 -0.075 0.408 150 E N -1.134 119.068 120.200 0.004 0.000 2.160 150 E HA -0.270 nan 4.350 nan 0.000 0.195 150 E C -0.130 176.483 176.600 0.022 0.000 0.991 150 E CA 2.612 59.026 56.400 0.023 0.000 0.810 150 E CB -0.040 29.672 29.700 0.019 0.000 0.742 150 E HN 0.640 9.004 8.360 0.006 0.000 0.466 151 D N -8.047 112.362 120.400 0.015 0.000 2.692 151 D HA -0.037 nan 4.640 nan 0.000 0.303 151 D C 0.047 176.362 176.300 0.025 0.000 1.278 151 D CA -1.067 52.950 54.000 0.029 0.000 0.852 151 D CB 1.133 41.965 40.800 0.053 0.000 1.375 151 D HN -0.822 7.531 8.370 0.011 0.023 0.453 152 V N -1.347 118.596 119.914 0.049 0.000 2.594 152 V HA -0.211 nan 4.120 nan 0.000 0.253 152 V C 1.070 177.181 176.094 0.029 0.000 1.069 152 V CA 2.832 65.141 62.300 0.016 0.000 1.082 152 V CB -0.010 31.827 31.823 0.023 0.000 0.680 152 V HN 0.242 8.486 8.190 0.091 0.000 0.469 153 R N -1.434 119.098 120.500 0.054 0.000 2.148 153 R HA -0.113 nan 4.340 nan 0.000 0.223 153 R C 2.470 178.784 176.300 0.023 0.000 1.088 153 R CA 1.612 57.735 56.100 0.038 0.000 0.985 153 R CB -1.073 29.247 30.300 0.034 0.000 0.880 153 R HN -0.265 8.156 8.270 0.073 -0.106 0.451 154 G N -1.114 107.699 108.800 0.020 0.000 2.408 154 G HA2 -0.180 nan 3.960 nan 0.000 0.217 154 G HA3 -0.180 nan 3.960 nan 0.000 0.217 154 G C 0.552 175.457 174.900 0.008 0.000 1.150 154 G CA 1.588 46.696 45.100 0.013 0.000 0.776 154 G HN -0.135 8.262 8.290 0.025 -0.092 0.542 155 A N 2.058 124.879 122.820 0.002 0.000 1.898 155 A HA -0.166 nan 4.320 nan 0.000 0.216 155 A C 1.706 179.295 177.584 0.008 0.000 1.181 155 A CA 2.689 54.725 52.037 -0.002 0.000 0.620 155 A CB -0.707 18.281 19.000 -0.020 0.000 0.819 155 A HN -0.571 7.501 8.150 -0.000 0.078 0.442 156 L N -1.216 120.013 121.223 0.010 0.000 2.042 156 L HA -0.397 nan 4.340 nan 0.000 0.210 156 L C 1.619 178.501 176.870 0.021 0.000 1.076 156 L CA 2.839 57.690 54.840 0.018 0.000 0.749 156 L CB -0.475 41.597 42.059 0.023 0.000 0.893 156 L HN -0.269 7.965 8.230 0.007 0.000 0.432 157 A N -1.171 121.659 122.820 0.018 0.000 1.940 157 A HA -0.318 nan 4.320 nan 0.000 0.219 157 A C 2.057 179.652 177.584 0.018 0.000 1.176 157 A CA 3.111 55.159 52.037 0.017 0.000 0.631 157 A CB -0.969 18.040 19.000 0.015 0.000 0.814 157 A HN -0.089 8.071 8.150 0.017 0.000 0.446 158 L N -2.585 118.648 121.223 0.017 0.000 2.046 158 L HA -0.321 nan 4.340 nan 0.000 0.208 158 L C 2.042 178.926 176.870 0.023 0.000 1.077 158 L CA 3.189 58.040 54.840 0.017 0.000 0.747 158 L CB -0.841 41.227 42.059 0.015 0.000 0.896 158 L HN -0.419 7.717 8.230 0.015 0.103 0.432 159 V N -2.163 117.768 119.914 0.028 0.000 2.407 159 V HA -0.395 nan 4.120 nan 0.000 0.245 159 V C 3.122 179.235 176.094 0.030 0.000 1.041 159 V CA 3.928 66.249 62.300 0.035 0.000 1.040 159 V CB -0.527 31.322 31.823 0.044 0.000 0.671 159 V HN -0.683 7.523 8.190 0.026 0.000 0.455 160 E N 0.019 120.235 120.200 0.027 0.000 2.077 160 E HA -0.307 nan 4.350 nan 0.000 0.193 160 E C 1.559 178.172 176.600 0.021 0.000 0.989 160 E CA 3.016 59.430 56.400 0.024 0.000 0.800 160 E CB -0.156 29.557 29.700 0.022 0.000 0.746 160 E HN -0.125 8.251 8.360 0.026 0.000 0.452 161 R N -3.597 116.915 120.500 0.019 0.000 2.319 161 R HA 0.012 nan 4.340 nan 0.000 0.204 161 R C -0.391 175.920 176.300 0.017 0.000 0.954 161 R CA -0.199 55.911 56.100 0.017 0.000 1.066 161 R CB -0.060 30.248 30.300 0.015 0.000 0.991 161 R HN -0.212 8.069 8.270 0.020 0.000 0.486 162 N N -1.180 117.532 118.700 0.020 0.000 2.721 162 N HA -0.319 nan 4.740 nan 0.000 0.249 162 N C -0.245 175.276 175.510 0.019 0.000 1.072 162 N CA 1.276 54.339 53.050 0.021 0.000 0.710 162 N CB -1.000 37.498 38.487 0.019 0.000 0.993 162 N HN -0.254 7.915 8.380 0.022 0.224 0.547 163 E N -4.383 115.828 120.200 0.018 0.000 2.474 163 E HA -0.087 nan 4.350 nan 0.000 0.194 163 E C -1.611 174.999 176.600 0.018 0.000 1.041 163 E CA 0.559 56.968 56.400 0.015 0.000 0.874 163 E CB 0.632 30.340 29.700 0.013 0.000 0.914 163 E HN 0.132 8.479 8.360 0.020 0.024 0.498 164 A N -2.206 120.629 122.820 0.025 0.000 2.488 164 A HA 0.469 nan 4.320 nan 0.000 0.298 164 A C -3.283 174.327 177.584 0.043 0.000 1.044 164 A CA -2.292 49.763 52.037 0.032 0.000 0.693 164 A CB 0.758 19.777 19.000 0.033 0.000 1.272 164 A HN -0.905 7.208 8.150 0.027 0.053 0.402 165 P HA -0.078 nan 4.420 nan 0.000 0.217 165 P C -1.300 176.052 177.300 0.086 0.000 1.150 165 P CA 1.333 64.468 63.100 0.058 0.000 0.832 165 P CB 0.741 32.473 31.700 0.053 0.000 0.787 166 L N -5.324 115.964 121.223 0.108 0.000 2.393 166 L HA 0.599 nan 4.340 nan 0.000 0.260 166 L C -1.884 175.068 176.870 0.136 0.000 1.002 166 L CA -0.954 53.979 54.840 0.155 0.000 0.818 166 L CB 4.482 46.686 42.059 0.242 0.000 1.369 166 L HN -0.967 7.320 8.230 0.095 0.000 0.412 167 G N -1.122 107.764 108.800 0.144 0.000 2.706 167 G HA2 0.789 nan 3.960 nan 0.000 0.297 167 G HA3 0.789 nan 3.960 nan 0.000 0.297 167 G C -2.778 172.197 174.900 0.125 0.000 1.403 167 G CA -0.291 44.872 45.100 0.105 0.000 0.954 167 G HN 0.078 8.466 8.290 0.163 0.000 0.500 168 I N 4.087 124.711 120.570 0.090 0.000 2.312 168 I HA 0.617 nan 4.170 nan 0.000 0.290 168 I C -1.353 174.725 176.117 -0.066 0.000 1.008 168 I CA -0.052 61.294 61.300 0.076 0.000 1.226 168 I CB 0.133 38.167 38.000 0.057 0.000 1.371 168 I HN 0.360 8.604 8.210 0.056 0.000 0.468 169 V N 0.715 120.581 119.914 -0.080 0.000 3.084 169 V HA 0.768 nan 4.120 nan 0.000 0.311 169 V C -1.551 174.407 176.094 -0.226 0.000 1.311 169 V CA -3.345 58.833 62.300 -0.204 0.000 1.062 169 V CB 3.023 34.802 31.823 -0.073 0.000 1.113 169 V HN 0.270 8.463 8.190 0.004 0.000 0.468 170 Y N -1.047 119.256 120.300 0.005 0.000 2.316 170 Y HA 0.273 nan 4.550 nan 0.000 0.324 170 Y C 1.435 177.306 175.900 -0.049 0.000 1.267 170 Y CA -0.286 57.798 58.100 -0.026 0.000 1.311 170 Y CB 1.053 39.512 38.460 -0.001 0.000 1.267 170 Y HN 0.079 8.597 8.280 -0.136 -0.320 0.516 171 G N 0.116 108.982 108.800 0.111 0.000 2.440 171 G HA2 -0.457 nan 3.960 nan 0.000 0.218 171 G HA3 -0.457 nan 3.960 nan 0.000 0.218 171 G C 0.822 175.692 174.900 -0.051 0.000 1.154 171 G CA 2.276 47.386 45.100 0.016 0.000 0.767 171 G HN 0.491 8.829 8.290 0.149 0.041 0.552 172 S N -0.088 115.510 115.700 -0.170 0.000 2.400 172 S HA -0.364 nan 4.470 nan 0.000 0.232 172 S C 1.873 176.410 174.600 -0.104 0.000 1.025 172 S CA 3.377 61.378 58.200 -0.332 0.000 0.993 172 S CB -0.311 62.251 63.200 -1.064 0.000 0.808 172 S HN -0.524 7.916 8.310 -0.180 -0.238 0.478 173 D N 1.900 122.303 120.400 0.006 0.000 2.144 173 D HA -0.227 nan 4.640 nan 0.000 0.200 173 D C 1.631 177.954 176.300 0.039 0.000 0.978 173 D CA 2.978 57.009 54.000 0.052 0.000 0.833 173 D CB -0.411 40.439 40.800 0.084 0.000 0.961 173 D HN -0.331 7.930 8.370 0.052 0.141 0.470 174 A N -0.606 122.230 122.820 0.027 0.000 1.902 174 A HA -0.139 nan 4.320 nan 0.000 0.217 174 A C 1.768 179.369 177.584 0.027 0.000 1.181 174 A CA 2.742 54.794 52.037 0.024 0.000 0.623 174 A CB -0.455 18.554 19.000 0.016 0.000 0.818 174 A HN -0.616 7.534 8.150 0.022 0.013 0.443 175 V N -2.665 117.264 119.914 0.024 0.000 2.407 175 V HA -0.291 nan 4.120 nan 0.000 0.248 175 V C 1.851 178.002 176.094 0.094 0.000 1.055 175 V CA 2.563 64.886 62.300 0.039 0.000 1.049 175 V CB -0.651 31.188 31.823 0.027 0.000 0.662 175 V HN -0.537 7.576 8.190 0.005 0.080 0.455 176 A N -2.890 120.008 122.820 0.130 0.000 2.067 176 A HA -0.106 nan 4.320 nan 0.000 0.217 176 A C 0.087 177.728 177.584 0.095 0.000 1.156 176 A CA 1.337 53.475 52.037 0.168 0.000 0.683 176 A CB 0.460 19.534 19.000 0.123 0.000 0.808 176 A HN -0.458 7.645 8.150 0.095 0.104 0.455 177 S N -1.849 113.889 115.700 0.063 0.000 2.513 177 S HA 0.010 nan 4.470 nan 0.000 0.276 177 S C 0.676 175.300 174.600 0.039 0.000 1.254 177 S CA -0.512 57.715 58.200 0.045 0.000 1.053 177 S CB 0.220 63.442 63.200 0.037 0.000 0.958 177 S HN -0.601 7.601 8.310 0.059 0.143 0.491 178 K N 8.003 128.424 120.400 0.035 0.000 2.361 178 K HA 0.038 nan 4.320 nan 0.000 0.196 178 K C 0.271 176.885 176.600 0.024 0.000 1.039 178 K CA 0.905 57.209 56.287 0.028 0.000 1.001 178 K CB 0.396 32.913 32.500 0.028 0.000 0.795 178 K HN 0.612 8.884 8.250 0.036 0.000 0.495 179 G N -1.979 106.835 108.800 0.025 0.000 3.690 179 G HA2 0.222 nan 3.960 nan 0.000 0.283 179 G HA3 0.222 nan 3.960 nan 0.000 0.283 179 G C -2.185 172.729 174.900 0.025 0.000 1.057 179 G CA -0.789 44.325 45.100 0.023 0.000 0.821 179 G HN -0.543 7.720 8.290 0.027 0.043 0.526 180 V N -5.806 114.124 119.914 0.026 0.000 3.182 180 V HA 0.910 nan 4.120 nan 0.000 0.308 180 V C -2.671 173.438 176.094 0.025 0.000 1.240 180 V CA -3.340 58.977 62.300 0.029 0.000 1.063 180 V CB 3.466 35.309 31.823 0.033 0.000 1.076 180 V HN -0.892 7.313 8.190 0.025 0.000 0.446 181 K N -3.107 117.309 120.400 0.026 0.000 2.502 181 K HA 0.447 nan 4.320 nan 0.000 0.257 181 K C -1.877 174.732 176.600 0.015 0.000 0.938 181 K CA -1.766 54.532 56.287 0.018 0.000 0.819 181 K CB 3.653 36.163 32.500 0.016 0.000 1.333 181 K HN 0.167 8.437 8.250 0.033 0.000 0.434 182 V N 4.055 123.970 119.914 0.001 0.000 2.508 182 V HA 0.239 nan 4.120 nan 0.000 0.281 182 V C 0.309 176.375 176.094 -0.046 0.000 1.041 182 V CA 0.880 63.170 62.300 -0.016 0.000 1.016 182 V CB -0.625 31.184 31.823 -0.022 0.000 0.984 182 V HN 0.126 8.315 8.190 -0.002 0.000 0.478 183 V N 1.231 121.096 119.914 -0.080 0.000 3.605 183 V HA 0.577 nan 4.120 nan 0.000 0.284 183 V C -1.779 174.048 176.094 -0.445 0.000 1.386 183 V CA -1.234 60.978 62.300 -0.145 0.000 1.053 183 V CB 0.790 32.618 31.823 0.008 0.000 0.857 183 V HN 0.932 9.085 8.190 -0.060 0.000 0.436 184 A N -1.949 120.600 122.820 -0.452 0.000 2.597 184 A HA 0.387 nan 4.320 nan 0.000 0.292 184 A C -2.739 174.665 177.584 -0.299 0.000 1.057 184 A CA 0.576 52.239 52.037 -0.623 0.000 0.674 184 A CB 2.122 20.306 19.000 -1.360 0.000 1.278 184 A HN -0.739 7.255 8.150 -0.261 0.000 0.416 185 T N 1.094 115.507 114.554 -0.236 0.000 2.928 185 T HA 0.591 nan 4.350 nan 0.000 0.296 185 T C -0.810 173.885 174.700 -0.009 0.000 1.000 185 T CA -0.239 61.840 62.100 -0.036 0.000 0.989 185 T CB 1.931 70.792 68.868 -0.011 0.000 1.005 185 T HN 0.310 8.370 8.240 -0.300 0.000 0.442 186 F N 6.197 126.193 119.950 0.076 0.000 2.518 186 F HA 0.122 nan 4.527 nan 0.000 0.359 186 F C -0.343 175.521 175.800 0.107 0.000 1.118 186 F CA -1.515 56.571 58.000 0.143 0.000 1.287 186 F CB -0.004 39.146 39.000 0.249 0.000 1.132 186 F HN 0.159 8.797 8.300 0.562 0.000 0.587 187 P HA 0.016 nan 4.420 nan 0.000 0.271 187 P C 0.328 177.638 177.300 0.017 0.000 1.216 187 P CA -0.466 62.688 63.100 0.089 0.000 0.776 187 P CB 0.573 32.308 31.700 0.059 0.000 0.881 188 E N 2.462 122.638 120.200 -0.039 0.000 2.171 188 E HA -0.376 nan 4.350 nan 0.000 0.197 188 E C 1.423 177.850 176.600 -0.288 0.000 0.997 188 E CA 3.459 59.756 56.400 -0.171 0.000 0.810 188 E CB -0.533 29.125 29.700 -0.070 0.000 0.738 188 E HN 0.693 9.052 8.360 -0.001 0.000 0.467 189 D N -4.157 116.157 120.400 -0.143 0.000 2.363 189 D HA -0.122 nan 4.640 nan 0.000 0.220 189 D C 0.727 176.970 176.300 -0.094 0.000 0.994 189 D CA 1.413 55.349 54.000 -0.106 0.000 0.890 189 D CB -0.775 40.002 40.800 -0.038 0.000 0.906 189 D HN 0.187 8.483 8.370 -0.079 0.027 0.530 190 S N -0.433 115.203 115.700 -0.107 0.000 2.527 190 S HA -0.156 nan 4.470 nan 0.000 0.222 190 S C -0.890 173.745 174.600 0.059 0.000 0.985 190 S CA 1.772 59.995 58.200 0.038 0.000 0.921 190 S CB 0.790 64.131 63.200 0.234 0.000 0.772 190 S HN -0.195 7.861 8.310 -0.156 0.161 0.529 191 H N -3.289 115.821 119.070 0.067 0.000 2.990 191 H HA 0.259 nan 4.556 nan 0.000 0.336 191 H C -1.170 174.198 175.328 0.065 0.000 1.306 191 H CA -1.615 54.468 56.048 0.058 0.000 1.118 191 H CB 2.031 31.818 29.762 0.041 0.000 1.856 191 H HN -0.798 7.113 8.280 -0.533 0.050 0.538 192 K N 0.010 120.591 120.400 0.301 0.000 2.469 192 K HA -0.173 nan 4.320 nan 0.000 0.274 192 K C 0.146 176.930 176.600 0.307 0.000 0.983 192 K CA 0.657 57.090 56.287 0.244 0.000 0.974 192 K CB 0.574 33.237 32.500 0.272 0.000 0.913 192 K HN -0.064 8.758 8.250 0.321 -0.379 0.493 193 K N 2.244 122.740 120.400 0.160 0.000 2.472 193 K HA -0.120 nan 4.320 nan 0.000 0.280 193 K C -1.120 175.514 176.600 0.058 0.000 1.028 193 K CA 0.572 56.922 56.287 0.105 0.000 1.045 193 K CB 0.385 32.920 32.500 0.059 0.000 0.902 193 K HN -0.102 8.217 8.250 0.115 0.000 0.478 194 V N 8.116 127.967 119.914 -0.106 0.000 2.446 194 V HA -0.027 nan 4.120 nan 0.000 0.276 194 V C -0.981 175.098 176.094 -0.024 0.000 1.030 194 V CA 0.778 62.885 62.300 -0.323 0.000 1.033 194 V CB -0.721 30.820 31.823 -0.470 0.000 0.993 194 V HN 0.634 8.809 8.190 -0.025 0.000 0.477 195 E N 6.611 126.838 120.200 0.045 0.000 2.293 195 E HA 0.431 nan 4.350 nan 0.000 0.270 195 E C -1.558 175.056 176.600 0.023 0.000 0.879 195 E CA -1.851 54.603 56.400 0.090 0.000 0.756 195 E CB 4.381 34.122 29.700 0.069 0.000 1.208 195 E HN -0.178 8.249 8.360 0.111 0.000 0.428 196 Y N 1.620 121.875 120.300 -0.077 0.000 2.587 196 Y HA 0.336 nan 4.550 nan 0.000 0.328 196 Y C -2.075 173.740 175.900 -0.140 0.000 0.980 196 Y CA -2.631 55.395 58.100 -0.123 0.000 1.272 196 Y CB 0.907 39.243 38.460 -0.207 0.000 1.094 196 Y HN 0.429 8.882 8.280 0.289 0.000 0.503 197 P HA 0.391 nan 4.420 nan 0.000 0.282 197 P C -2.210 175.047 177.300 -0.072 0.000 1.249 197 P CA -0.645 62.434 63.100 -0.035 0.000 0.806 197 P CB 1.117 32.796 31.700 -0.034 0.000 0.984 198 V N 1.798 121.701 119.914 -0.018 0.000 2.769 198 V HA 0.946 nan 4.120 nan 0.000 0.312 198 V C -2.568 173.608 176.094 0.138 0.000 1.061 198 V CA -2.789 59.529 62.300 0.030 0.000 0.931 198 V CB 3.741 35.583 31.823 0.030 0.000 1.010 198 V HN 0.558 8.751 8.190 0.005 0.000 0.433 199 A N 5.990 128.911 122.820 0.169 0.000 2.605 199 A HA 0.627 nan 4.320 nan 0.000 0.294 199 A C -2.505 175.152 177.584 0.120 0.000 1.062 199 A CA -0.823 51.306 52.037 0.154 0.000 0.682 199 A CB 3.865 22.938 19.000 0.121 0.000 1.278 199 A HN 0.184 8.427 8.150 0.155 0.000 0.410 200 V N 1.216 121.124 119.914 -0.009 0.000 2.583 200 V HA 0.339 nan 4.120 nan 0.000 0.287 200 V C 0.019 176.118 176.094 0.007 0.000 1.051 200 V CA 0.152 62.435 62.300 -0.027 0.000 1.010 200 V CB 0.483 32.224 31.823 -0.137 0.000 0.988 200 V HN 0.277 8.411 8.190 -0.093 0.000 0.478 201 V N 6.350 126.252 119.914 -0.019 0.000 2.715 201 V HA -0.032 nan 4.120 nan 0.000 0.299 201 V C -0.090 176.036 176.094 0.053 0.000 1.054 201 V CA -0.389 61.881 62.300 -0.051 0.000 1.077 201 V CB 0.046 31.693 31.823 -0.294 0.000 0.972 201 V HN 0.598 8.651 8.190 -0.046 0.108 0.484 202 E N 8.140 128.374 120.200 0.056 0.000 2.558 202 E HA -0.361 nan 4.350 nan 0.000 0.255 202 E C 0.543 177.228 176.600 0.142 0.000 0.968 202 E CA 1.372 57.814 56.400 0.070 0.000 0.939 202 E CB 0.098 29.820 29.700 0.036 0.000 0.921 202 E HN 0.178 8.435 8.360 0.026 0.118 0.477 203 G N 5.036 113.876 108.800 0.067 0.000 2.176 203 G HA2 -0.317 nan 3.960 nan 0.000 0.253 203 G HA3 -0.317 nan 3.960 nan 0.000 0.253 203 G C 0.416 175.239 174.900 -0.127 0.000 0.979 203 G CA 0.624 45.712 45.100 -0.020 0.000 0.641 203 G HN 0.640 8.952 8.290 0.037 0.000 0.530 204 H N -1.914 117.129 119.070 -0.045 0.000 2.528 204 H HA 0.056 nan 4.556 nan 0.000 0.282 204 H C -1.185 174.121 175.328 -0.037 0.000 1.097 204 H CA -0.512 55.510 56.048 -0.043 0.000 1.121 204 H CB 0.704 30.434 29.762 -0.054 0.000 1.590 204 H HN -0.175 8.172 8.280 0.212 0.061 0.553 205 N N 0.966 119.688 118.700 0.036 0.000 2.719 205 N HA -0.072 nan 4.740 nan 0.000 0.243 205 N C -1.358 174.149 175.510 -0.004 0.000 1.104 205 N CA -0.482 52.566 53.050 -0.002 0.000 0.981 205 N CB -1.085 37.380 38.487 -0.036 0.000 1.290 205 N HN -0.011 8.310 8.380 0.017 0.068 0.513 206 N N 4.555 123.263 118.700 0.014 0.000 2.545 206 N HA 0.284 nan 4.740 nan 0.000 0.289 206 N C 0.020 175.554 175.510 0.040 0.000 1.279 206 N CA -0.996 52.063 53.050 0.015 0.000 0.824 206 N CB 1.292 39.783 38.487 0.007 0.000 1.395 206 N HN -0.535 7.864 8.380 0.032 0.000 0.526 207 A N -1.758 121.089 122.820 0.044 0.000 1.940 207 A HA -0.218 nan 4.320 nan 0.000 0.219 207 A C 2.289 179.934 177.584 0.102 0.000 1.176 207 A CA 3.199 55.276 52.037 0.067 0.000 0.631 207 A CB -0.596 18.438 19.000 0.056 0.000 0.814 207 A HN 0.510 8.679 8.150 0.032 0.000 0.446 208 T N 2.361 116.973 114.554 0.097 0.000 2.701 208 T HA -0.266 nan 4.350 nan 0.000 0.263 208 T C 2.036 176.839 174.700 0.172 0.000 1.040 208 T CA 4.194 66.374 62.100 0.134 0.000 1.147 208 T CB -0.361 68.565 68.868 0.097 0.000 0.865 208 T HN -0.514 7.856 8.240 0.071 -0.088 0.426 209 V N 2.254 122.248 119.914 0.133 0.000 2.343 209 V HA -0.417 nan 4.120 nan 0.000 0.247 209 V C 1.604 177.819 176.094 0.201 0.000 1.051 209 V CA 4.430 66.823 62.300 0.155 0.000 1.036 209 V CB -0.799 31.091 31.823 0.111 0.000 0.654 209 V HN 0.093 8.696 8.190 0.100 -0.353 0.451 210 K N -0.755 119.736 120.400 0.152 0.000 2.147 210 K HA -0.327 nan 4.320 nan 0.000 0.205 210 K C 1.758 178.507 176.600 0.249 0.000 1.049 210 K CA 2.569 58.958 56.287 0.168 0.000 0.936 210 K CB -0.745 31.815 32.500 0.101 0.000 0.722 210 K HN 0.082 8.401 8.250 0.115 0.000 0.446 211 A N -0.868 122.102 122.820 0.251 0.000 1.902 211 A HA -0.221 nan 4.320 nan 0.000 0.217 211 A C 2.063 179.854 177.584 0.345 0.000 1.181 211 A CA 2.961 55.185 52.037 0.313 0.000 0.623 211 A CB -0.994 18.223 19.000 0.360 0.000 0.818 211 A HN -0.387 7.790 8.150 0.225 0.108 0.443 212 F N -0.244 119.746 119.950 0.067 0.000 2.146 212 F HA -0.350 nan 4.527 nan 0.000 0.298 212 F C 0.957 176.742 175.800 -0.025 0.000 1.096 212 F CA 2.747 60.567 58.000 -0.300 0.000 1.275 212 F CB 0.314 39.026 39.000 -0.482 0.000 1.008 212 F HN -0.746 7.770 8.300 0.359 0.000 0.480 213 Y N 0.404 120.671 120.300 -0.055 0.000 2.165 213 Y HA -0.602 nan 4.550 nan 0.000 0.286 213 Y C 1.586 177.429 175.900 -0.096 0.000 1.155 213 Y CA 3.844 61.889 58.100 -0.091 0.000 1.164 213 Y CB 0.018 38.490 38.460 0.021 0.000 0.978 213 Y HN 0.111 8.597 8.280 0.342 0.000 0.513 214 D N -1.814 118.622 120.400 0.060 0.000 2.144 214 D HA -0.326 nan 4.640 nan 0.000 0.200 214 D C 2.503 178.770 176.300 -0.055 0.000 0.978 214 D CA 3.177 57.173 54.000 -0.006 0.000 0.833 214 D CB -0.312 40.566 40.800 0.130 0.000 0.961 214 D HN -0.107 8.404 8.370 0.235 0.000 0.470 215 Y N 1.700 121.908 120.300 -0.153 0.000 2.181 215 Y HA -0.354 nan 4.550 nan 0.000 0.288 215 Y C 2.104 177.841 175.900 -0.273 0.000 1.146 215 Y CA 3.351 61.360 58.100 -0.150 0.000 1.164 215 Y CB 0.192 38.588 38.460 -0.107 0.000 0.982 215 Y HN -0.553 7.705 8.280 0.108 0.087 0.515 216 L N -2.218 118.795 121.223 -0.350 0.000 2.187 216 L HA -0.369 nan 4.340 nan 0.000 0.213 216 L C 1.014 177.767 176.870 -0.196 0.000 1.100 216 L CA 2.647 57.308 54.840 -0.299 0.000 0.765 216 L CB -0.248 41.598 42.059 -0.355 0.000 0.904 216 L HN -0.073 7.889 8.230 -0.447 0.000 0.437 217 K N -3.366 116.877 120.400 -0.261 0.000 2.404 217 K HA 0.014 nan 4.320 nan 0.000 0.194 217 K C 0.231 176.731 176.600 -0.165 0.000 1.023 217 K CA -0.414 55.750 56.287 -0.204 0.000 1.094 217 K CB 0.417 32.778 32.500 -0.233 0.000 0.841 217 K HN -0.591 7.341 8.250 -0.303 0.136 0.523 218 G N -0.159 108.506 108.800 -0.224 0.000 2.557 218 G HA2 0.293 nan 3.960 nan 0.000 0.292 218 G HA3 0.293 nan 3.960 nan 0.000 0.292 218 G C -1.453 173.321 174.900 -0.209 0.000 1.237 218 G CA -1.786 43.181 45.100 -0.222 0.000 0.978 218 G HN -0.310 7.604 8.290 -0.289 0.203 0.498 219 P HA -0.151 nan 4.420 nan 0.000 0.217 219 P C 1.754 178.965 177.300 -0.149 0.000 1.151 219 P CA 2.142 65.168 63.100 -0.122 0.000 0.828 219 P CB 0.309 31.960 31.700 -0.081 0.000 0.788 220 Q N -0.313 119.349 119.800 -0.230 0.000 2.084 220 Q HA -0.267 nan 4.340 nan 0.000 0.202 220 Q C 2.140 178.003 176.000 -0.229 0.000 0.978 220 Q CA 3.663 59.348 55.803 -0.196 0.000 0.844 220 Q CB -1.377 27.253 28.738 -0.180 0.000 0.898 220 Q HN 0.289 8.382 8.270 -0.295 0.000 0.426 221 A N -1.281 121.310 122.820 -0.383 0.000 1.897 221 A HA -0.171 nan 4.320 nan 0.000 0.215 221 A C 1.713 179.153 177.584 -0.240 0.000 1.181 221 A CA 2.471 54.280 52.037 -0.380 0.000 0.620 221 A CB -0.927 17.840 19.000 -0.390 0.000 0.821 221 A HN -0.029 7.793 8.150 -0.547 0.000 0.443 222 A N -1.663 121.120 122.820 -0.061 0.000 1.940 222 A HA -0.369 nan 4.320 nan 0.000 0.219 222 A C 1.831 179.445 177.584 0.050 0.000 1.176 222 A CA 3.124 55.212 52.037 0.084 0.000 0.631 222 A CB -0.942 18.073 19.000 0.024 0.000 0.814 222 A HN -0.023 8.055 8.150 -0.120 0.000 0.446 223 E N -0.880 119.304 120.200 -0.027 0.000 2.051 223 E HA -0.316 nan 4.350 nan 0.000 0.192 223 E C 2.384 178.977 176.600 -0.012 0.000 0.991 223 E CA 3.038 59.427 56.400 -0.018 0.000 0.799 223 E CB -0.075 29.603 29.700 -0.036 0.000 0.748 223 E HN -0.473 7.834 8.360 -0.067 0.012 0.449 224 I N -0.553 119.979 120.570 -0.063 0.000 2.252 224 I HA -0.473 nan 4.170 nan 0.000 0.245 224 I C 2.257 178.436 176.117 0.104 0.000 1.102 224 I CA 3.576 64.857 61.300 -0.032 0.000 1.385 224 I CB -0.016 37.918 38.000 -0.110 0.000 1.064 224 I HN -0.811 7.327 8.210 -0.119 0.000 0.414 225 F N -1.067 118.955 119.950 0.120 0.000 2.134 225 F HA -0.463 nan 4.527 nan 0.000 0.299 225 F C 2.022 177.975 175.800 0.254 0.000 1.097 225 F CA 3.310 61.405 58.000 0.159 0.000 1.264 225 F CB -0.996 37.979 39.000 -0.042 0.000 1.001 225 F HN 0.011 8.216 8.300 -0.158 0.000 0.479 226 K N -1.294 119.287 120.400 0.300 0.000 2.057 226 K HA -0.360 nan 4.320 nan 0.000 0.207 226 K C 2.813 179.476 176.600 0.105 0.000 1.049 226 K CA 3.336 59.727 56.287 0.173 0.000 0.931 226 K CB -0.329 32.225 32.500 0.089 0.000 0.714 226 K HN -0.073 8.324 8.250 0.245 0.000 0.440 227 R N -0.358 120.167 120.500 0.042 0.000 2.159 227 R HA -0.249 nan 4.340 nan 0.000 0.237 227 R C 1.101 177.298 176.300 -0.171 0.000 1.131 227 R CA 2.829 58.863 56.100 -0.110 0.000 0.982 227 R CB -0.028 30.137 30.300 -0.223 0.000 0.868 227 R HN -0.516 7.788 8.270 0.057 0.000 0.453 228 Y N -4.294 116.081 120.300 0.124 0.000 2.461 228 Y HA -0.025 nan 4.550 nan 0.000 0.277 228 Y C -0.583 175.279 175.900 -0.064 0.000 1.182 228 Y CA -0.216 57.946 58.100 0.103 0.000 1.276 228 Y CB -0.175 38.445 38.460 0.267 0.000 1.087 228 Y HN -0.886 7.437 8.280 0.299 0.136 0.519 229 G N -2.083 106.749 108.800 0.053 0.000 2.175 229 G HA2 -0.374 nan 3.960 nan 0.000 0.244 229 G HA3 -0.374 nan 3.960 nan 0.000 0.244 229 G C -0.293 174.483 174.900 -0.206 0.000 0.982 229 G CA 0.046 45.084 45.100 -0.104 0.000 0.641 229 G HN -0.518 7.650 8.290 0.103 0.183 0.527 230 F N 0.513 120.483 119.950 0.032 0.000 2.375 230 F HA 0.014 nan 4.527 nan 0.000 0.333 230 F C 0.041 175.807 175.800 -0.057 0.000 1.104 230 F CA 0.244 58.201 58.000 -0.071 0.000 1.149 230 F CB 1.201 40.099 39.000 -0.170 0.000 1.190 230 F HN -0.672 7.798 8.300 0.283 0.000 0.533 231 T N 0.802 115.415 114.554 0.099 0.000 2.837 231 T HA 0.273 nan 4.350 nan 0.000 0.285 231 T C -0.482 174.219 174.700 0.002 0.000 0.984 231 T CA -1.307 60.819 62.100 0.044 0.000 1.049 231 T CB 1.494 70.376 68.868 0.023 0.000 0.947 231 T HN 0.363 8.555 8.240 0.093 0.104 0.472 232 I N 4.358 124.924 120.570 -0.006 0.000 2.352 232 I HA 0.188 nan 4.170 nan 0.000 0.290 232 I C -0.079 176.010 176.117 -0.047 0.000 1.036 232 I CA -0.482 60.788 61.300 -0.050 0.000 1.336 232 I CB 0.523 38.511 38.000 -0.019 0.000 1.407 232 I HN 0.333 8.552 8.210 0.016 0.000 0.497 233 K N 0.000 120.358 120.400 -0.071 0.000 2.780 233 K HA 0.000 nan 4.320 nan 0.000 0.191 233 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 233 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 233 K HN 0.000 8.184 8.250 -0.111 0.000 0.543