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 2ft2_1_B DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcKYG NKGcNGGFMT TXXXAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NSVGVDARHP SFFXXXXLYR DATA SEQUENCE SGVYYQNVNH GVXXXXXXLV VGYGVNSWXX XXXXXXXXGH NFGEEGYIRM DATA SEQUENCE ARNASFPSXX XXXXXYPEIX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXK 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.134 176.117 0.028 0.000 1.063 0 I CA 0.000 61.310 61.300 0.018 0.000 1.566 0 I CB 0.000 38.008 38.000 0.013 0.000 1.214 1 L N 6.064 127.309 121.223 0.037 0.000 2.418 1 L HA 0.501 4.841 4.340 -0.000 0.000 0.265 1 L C -1.821 175.103 176.870 0.090 0.000 1.143 1 L CA -1.563 53.318 54.840 0.069 0.000 0.809 1 L CB 0.460 42.564 42.059 0.074 0.000 1.124 1 L HN 0.303 nan 8.230 nan 0.000 0.456 2 P HA 0.063 nan 4.420 nan 0.000 0.269 2 P C -0.299 177.109 177.300 0.181 0.000 1.209 2 P CA -0.292 62.858 63.100 0.083 0.000 0.776 2 P CB 0.616 32.318 31.700 0.002 0.000 0.876 3 D N -0.571 119.897 120.400 0.113 0.000 2.178 3 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 3 D C 0.074 176.505 176.300 0.219 0.000 0.974 3 D CA 1.440 55.533 54.000 0.156 0.000 0.841 3 D CB 0.139 40.981 40.800 0.069 0.000 0.953 3 D HN 0.223 nan 8.370 nan 0.000 0.478 4 S N -0.892 114.810 115.700 0.004 0.000 2.546 4 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 4 S C -0.759 173.538 174.600 -0.504 0.000 1.121 4 S CA -0.785 57.281 58.200 -0.225 0.000 0.887 4 S CB 3.084 66.213 63.200 -0.118 0.000 1.094 4 S HN -0.188 nan 8.310 nan 0.000 0.474 5 V N 1.980 121.414 119.914 -0.800 0.000 2.888 5 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 5 V C -1.485 174.337 176.094 -0.453 0.000 1.114 5 V CA -0.642 61.246 62.300 -0.686 0.000 0.940 5 V CB 2.239 33.552 31.823 -0.849 0.000 1.021 5 V HN 0.914 nan 8.190 nan 0.000 0.426 6 D N 2.170 122.337 120.400 -0.389 0.000 2.323 6 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 6 D C 0.054 176.225 176.300 -0.214 0.000 1.347 6 D CA -0.440 53.432 54.000 -0.213 0.000 0.988 6 D CB 0.990 41.689 40.800 -0.168 0.000 1.314 6 D HN 0.486 nan 8.370 nan 0.000 0.564 7 W N 2.475 123.738 121.300 -0.062 0.000 2.538 7 W HA -0.007 4.653 4.660 -0.000 0.000 0.254 7 W C 2.113 178.619 176.519 -0.021 0.000 1.249 7 W CA 0.221 57.546 57.345 -0.033 0.000 1.253 7 W CB 0.104 29.561 29.460 -0.006 0.000 1.130 7 W HN 0.304 nan 8.180 nan 0.000 0.618 8 R N 0.233 120.805 120.500 0.121 0.000 2.115 8 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 8 R C 1.659 177.969 176.300 0.016 0.000 1.111 8 R CA 1.385 57.525 56.100 0.067 0.000 0.976 8 R CB -0.380 29.911 30.300 -0.015 0.000 0.870 8 R HN 0.351 nan 8.270 nan 0.000 0.445 9 E N 0.759 120.934 120.200 -0.042 0.000 2.268 9 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 9 E C 1.095 177.664 176.600 -0.053 0.000 0.995 9 E CA 0.854 57.213 56.400 -0.068 0.000 0.836 9 E CB 0.110 29.737 29.700 -0.122 0.000 0.763 9 E HN 0.314 nan 8.360 nan 0.000 0.491 10 K N -0.112 120.269 120.400 -0.033 0.000 2.417 10 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 10 K C 0.817 177.472 176.600 0.092 0.000 1.023 10 K CA 0.382 56.674 56.287 0.008 0.000 1.122 10 K CB 0.748 33.229 32.500 -0.030 0.000 0.850 10 K HN 0.156 nan 8.250 nan 0.000 0.521 11 G N 1.024 109.876 108.800 0.086 0.000 2.221 11 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 11 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 11 G C 0.505 175.478 174.900 0.121 0.000 1.041 11 G CA 0.259 45.413 45.100 0.088 0.000 0.807 11 G HN 0.447 nan 8.290 nan 0.000 0.502 12 C N -0.191 119.218 119.300 0.181 0.000 2.884 12 C HA 0.543 5.003 4.460 -0.000 0.000 0.287 12 C C 0.961 176.029 174.990 0.130 0.000 1.310 12 C CA -0.158 58.962 59.018 0.169 0.000 1.725 12 C CB -0.521 27.375 27.740 0.260 0.000 2.060 12 C HN 0.420 nan 8.230 nan 0.000 0.618 13 V N 1.654 121.653 119.914 0.141 0.000 2.531 13 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 13 V C 0.538 176.706 176.094 0.123 0.000 1.034 13 V CA -0.259 62.124 62.300 0.139 0.000 0.865 13 V CB 1.845 33.787 31.823 0.198 0.000 0.995 13 V HN 0.454 nan 8.190 nan 0.000 0.424 14 T N 1.227 115.843 114.554 0.104 0.000 2.770 14 T HA 0.396 4.746 4.350 -0.000 0.000 0.281 14 T C 0.159 174.924 174.700 0.109 0.000 0.981 14 T CA -0.657 61.499 62.100 0.092 0.000 0.955 14 T CB 0.755 69.667 68.868 0.074 0.000 1.060 14 T HN 0.556 nan 8.240 nan 0.000 0.531 15 E N 0.298 120.555 120.200 0.095 0.000 2.418 15 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 15 E C -0.070 176.580 176.600 0.084 0.000 1.070 15 E CA -0.140 56.323 56.400 0.105 0.000 0.931 15 E CB 0.761 30.516 29.700 0.093 0.000 0.954 15 E HN 0.458 nan 8.360 nan 0.000 0.439 16 V N 4.016 123.987 119.914 0.094 0.000 2.655 16 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 16 V C 0.718 176.808 176.094 -0.007 0.000 1.044 16 V CA 0.286 62.588 62.300 0.003 0.000 1.095 16 V CB 0.556 32.393 31.823 0.023 0.000 0.952 16 V HN 0.423 nan 8.190 nan 0.000 0.485 17 K N 3.402 123.706 120.400 -0.160 0.000 2.168 17 K HA 0.426 4.746 4.320 -0.000 0.000 0.239 17 K C -0.896 175.515 176.600 -0.314 0.000 0.999 17 K CA -0.664 55.467 56.287 -0.259 0.000 0.900 17 K CB 1.534 33.736 32.500 -0.497 0.000 1.111 17 K HN 0.642 nan 8.250 nan 0.000 0.452 18 Y N 1.944 122.014 120.300 -0.384 0.000 2.376 18 Y HA 0.062 4.612 4.550 -0.000 0.000 0.326 18 Y C 1.317 177.095 175.900 -0.203 0.000 0.970 18 Y CA -0.243 57.709 58.100 -0.246 0.000 1.248 18 Y CB 1.083 39.477 38.460 -0.111 0.000 1.117 18 Y HN 0.600 nan 8.280 nan 0.000 0.476 19 Q N 4.442 123.896 119.800 -0.577 0.000 2.369 19 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 19 Q C 1.167 177.120 176.000 -0.079 0.000 0.963 19 Q CA 0.746 56.444 55.803 -0.176 0.000 0.894 19 Q CB 0.195 28.918 28.738 -0.025 0.000 0.965 19 Q HN 0.927 nan 8.270 nan 0.000 0.475 20 G N 1.176 109.509 108.800 -0.779 0.000 2.552 20 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 20 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 20 G C 0.377 175.142 174.900 -0.224 0.000 1.234 20 G CA 0.209 44.995 45.100 -0.523 0.000 0.944 20 G HN 0.341 nan 8.290 nan 0.000 0.568 21 S N -0.605 115.050 115.700 -0.076 0.000 2.660 21 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 21 S C 0.904 175.504 174.600 -0.001 0.000 0.963 21 S CA 0.765 58.937 58.200 -0.048 0.000 0.932 21 S CB -0.484 62.700 63.200 -0.025 0.000 0.775 21 S HN 1.073 nan 8.310 nan 0.000 0.531 22 c N 2.527 121.155 118.600 0.046 0.000 2.285 22 c HA 0.678 5.247 4.570 -0.000 0.000 0.335 22 c C 1.329 175.515 174.090 0.161 0.000 1.267 22 c CA -1.010 55.382 56.329 0.105 0.000 1.762 22 c CB -0.572 42.015 42.510 0.129 0.000 2.365 22 c HN 0.458 nan 8.230 nan 0.000 0.527 23 G N 4.838 113.731 108.800 0.155 0.000 3.102 23 G HA2 0.421 4.381 3.960 -0.000 0.000 0.264 23 G HA3 0.421 4.381 3.960 -0.000 0.000 0.264 23 G C 0.714 175.782 174.900 0.280 0.000 0.788 23 G CA 0.420 45.644 45.100 0.207 0.000 2.029 23 G HN 1.316 nan 8.290 nan 0.000 0.608 24 A N 0.483 123.425 122.820 0.202 0.000 2.507 24 A HA 0.234 4.554 4.320 -0.000 0.000 0.270 24 A C 2.162 179.618 177.584 -0.212 0.000 1.318 24 A CA 0.460 52.435 52.037 -0.104 0.000 0.924 24 A CB -0.834 18.090 19.000 -0.126 0.000 1.061 24 A HN 0.969 nan 8.150 nan 0.000 0.516 25 C N -1.026 118.314 119.300 0.066 0.000 2.403 25 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 25 C C 2.486 177.390 174.990 -0.143 0.000 1.248 25 C CA 0.993 60.002 59.018 -0.015 0.000 1.762 25 C CB -1.877 25.802 27.740 -0.101 0.000 2.014 25 C HN 0.863 nan 8.230 nan 0.000 0.486 26 W N 2.477 123.686 121.300 -0.150 0.000 2.363 26 W HA 0.055 4.715 4.660 -0.000 0.000 0.296 26 W C 2.245 178.623 176.519 -0.234 0.000 1.212 26 W CA 1.388 58.609 57.345 -0.207 0.000 1.260 26 W CB -1.593 27.732 29.460 -0.226 0.000 1.131 26 W HN 0.483 nan 8.180 nan 0.000 0.530 27 A N 0.798 122.825 122.820 -1.321 0.000 1.898 27 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 27 A C 1.944 179.070 177.584 -0.764 0.000 1.181 27 A CA 1.373 52.654 52.037 -1.260 0.000 0.620 27 A CB -1.404 16.590 19.000 -1.676 0.000 0.819 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 F N -0.073 119.562 119.950 -0.524 0.000 2.186 28 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 28 F C 2.975 178.616 175.800 -0.265 0.000 1.090 28 F CA 1.437 59.216 58.000 -0.369 0.000 1.307 28 F CB -0.200 38.583 39.000 -0.363 0.000 1.019 28 F HN 0.275 nan 8.300 nan 0.000 0.489 29 S N 0.039 115.682 115.700 -0.096 0.000 2.368 29 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 29 S C 2.287 176.862 174.600 -0.042 0.000 1.030 29 S CA 1.233 59.386 58.200 -0.077 0.000 0.999 29 S CB -0.531 62.609 63.200 -0.100 0.000 0.844 29 S HN 0.305 nan 8.310 nan 0.000 0.459 30 A N 1.345 124.078 122.820 -0.145 0.000 1.877 30 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 30 A C 2.478 180.115 177.584 0.090 0.000 1.186 30 A CA 2.102 54.060 52.037 -0.132 0.000 0.620 30 A CB -1.334 17.411 19.000 -0.426 0.000 0.822 30 A HN 0.969 nan 8.150 nan 0.000 0.443 31 V N -1.631 118.251 119.914 -0.052 0.000 2.407 31 V HA -0.035 4.085 4.120 -0.000 0.000 0.248 31 V C 2.378 178.492 176.094 0.034 0.000 1.055 31 V CA 2.005 64.297 62.300 -0.013 0.000 1.049 31 V CB -1.859 29.901 31.823 -0.105 0.000 0.662 31 V HN 0.424 nan 8.190 nan 0.000 0.455 32 G N 0.203 109.022 108.800 0.030 0.000 2.440 32 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 32 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 32 G C 1.739 176.662 174.900 0.040 0.000 1.154 32 G CA 1.438 46.561 45.100 0.037 0.000 0.767 32 G HN 0.906 nan 8.290 nan 0.000 0.552 33 A N 0.173 123.044 122.820 0.085 0.000 1.898 33 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 33 A C 2.335 179.929 177.584 0.016 0.000 1.181 33 A CA 1.612 53.690 52.037 0.069 0.000 0.620 33 A CB -0.392 18.733 19.000 0.208 0.000 0.819 33 A HN 0.409 nan 8.150 nan 0.000 0.442 34 L N 0.115 121.380 121.223 0.070 0.000 2.156 34 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 34 L C 2.083 178.956 176.870 0.005 0.000 1.095 34 L CA 1.987 56.839 54.840 0.021 0.000 0.770 34 L CB -0.618 41.486 42.059 0.075 0.000 0.914 34 L HN 0.507 nan 8.230 nan 0.000 0.439 35 E N -0.472 119.738 120.200 0.017 0.000 2.118 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 35 E C 2.177 178.775 176.600 -0.003 0.000 0.992 35 E CA 1.194 57.603 56.400 0.016 0.000 0.804 35 E CB -0.277 29.441 29.700 0.029 0.000 0.741 35 E HN 0.643 nan 8.360 nan 0.000 0.458 36 A N 1.160 123.955 122.820 -0.041 0.000 1.898 36 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 36 A C 2.115 179.640 177.584 -0.098 0.000 1.181 36 A CA 1.105 53.086 52.037 -0.094 0.000 0.620 36 A CB -0.249 18.608 19.000 -0.239 0.000 0.819 36 A HN 0.088 nan 8.150 nan 0.000 0.442 37 Q N -0.816 118.925 119.800 -0.097 0.000 2.124 37 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 37 Q C 2.059 178.043 176.000 -0.026 0.000 0.977 37 Q CA 1.291 57.051 55.803 -0.071 0.000 0.850 37 Q CB -0.675 28.024 28.738 -0.065 0.000 0.901 37 Q HN 0.591 nan 8.270 nan 0.000 0.429 38 L N 1.295 122.512 121.223 -0.011 0.000 2.046 38 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 38 L C 2.254 179.136 176.870 0.019 0.000 1.077 38 L CA 1.905 56.751 54.840 0.010 0.000 0.747 38 L CB -0.507 41.564 42.059 0.020 0.000 0.896 38 L HN 0.008 nan 8.230 nan 0.000 0.432 39 K N -0.190 120.222 120.400 0.021 0.000 2.026 39 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 39 K C 1.973 178.599 176.600 0.044 0.000 1.048 39 K CA 1.891 58.200 56.287 0.038 0.000 0.929 39 K CB -0.643 31.888 32.500 0.052 0.000 0.713 39 K HN 0.434 nan 8.250 nan 0.000 0.439 40 L N 0.111 121.356 121.223 0.037 0.000 2.131 40 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 40 L C 2.809 179.702 176.870 0.038 0.000 1.092 40 L CA 1.881 56.751 54.840 0.051 0.000 0.759 40 L CB -0.684 41.397 42.059 0.036 0.000 0.903 40 L HN 0.354 nan 8.230 nan 0.000 0.435 41 K N -0.114 120.301 120.400 0.025 0.000 2.098 41 K HA -0.067 4.252 4.320 -0.000 0.000 0.203 41 K C 1.998 178.613 176.600 0.026 0.000 1.051 41 K CA 1.531 57.832 56.287 0.023 0.000 0.957 41 K CB -1.089 31.421 32.500 0.016 0.000 0.738 41 K HN 0.499 nan 8.250 nan 0.000 0.447 42 T N -5.187 109.383 114.554 0.027 0.000 3.001 42 T HA 0.377 4.727 4.350 -0.000 0.000 0.251 42 T C 1.721 176.440 174.700 0.031 0.000 1.040 42 T CA 1.194 63.310 62.100 0.028 0.000 0.985 42 T CB 0.505 69.390 68.868 0.029 0.000 1.011 42 T HN 1.374 nan 8.240 nan 0.000 0.509 43 G N 1.585 110.406 108.800 0.035 0.000 2.179 43 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 43 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 43 G C -0.164 174.758 174.900 0.037 0.000 0.977 43 G CA 0.228 45.350 45.100 0.037 0.000 0.641 43 G HN 0.699 nan 8.290 nan 0.000 0.533 44 K N -0.281 120.141 120.400 0.037 0.000 2.206 44 K HA 0.687 5.007 4.320 -0.000 0.000 0.264 44 K C -0.601 176.023 176.600 0.040 0.000 0.967 44 K CA -1.001 55.308 56.287 0.037 0.000 0.844 44 K CB 2.353 34.874 32.500 0.035 0.000 1.099 44 K HN 0.095 nan 8.250 nan 0.000 0.441 45 L N 4.106 125.355 121.223 0.043 0.000 2.262 45 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 45 L C -1.361 175.536 176.870 0.045 0.000 1.035 45 L CA -0.370 54.498 54.840 0.047 0.000 0.820 45 L CB 1.157 43.248 42.059 0.053 0.000 1.204 45 L HN 0.394 nan 8.230 nan 0.000 0.424 46 V N 3.626 123.567 119.914 0.044 0.000 2.623 46 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 46 V C 0.129 176.250 176.094 0.045 0.000 1.054 46 V CA -0.733 61.594 62.300 0.045 0.000 0.882 46 V CB 1.882 33.731 31.823 0.044 0.000 1.002 46 V HN 0.749 nan 8.190 nan 0.000 0.424 47 S N 5.298 121.027 115.700 0.048 0.000 2.516 47 S HA 0.486 4.956 4.470 -0.000 0.000 0.282 47 S C -0.083 174.541 174.600 0.039 0.000 1.286 47 S CA -0.235 57.994 58.200 0.048 0.000 1.066 47 S CB 0.129 63.364 63.200 0.059 0.000 0.884 47 S HN 0.463 nan 8.310 nan 0.000 0.491 48 L N 2.056 123.293 121.223 0.023 0.000 2.375 48 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 48 L C 0.859 177.705 176.870 -0.040 0.000 1.058 48 L CA -0.642 54.203 54.840 0.009 0.000 0.803 48 L CB 1.063 43.127 42.059 0.009 0.000 1.212 48 L HN 0.499 nan 8.230 nan 0.000 0.451 49 S N 0.730 116.399 115.700 -0.052 0.000 2.437 49 S HA 0.217 4.686 4.470 -0.000 0.000 0.304 49 S C 0.977 175.395 174.600 -0.303 0.000 1.167 49 S CA -0.122 57.992 58.200 -0.143 0.000 1.106 49 S CB 0.587 63.699 63.200 -0.148 0.000 1.099 49 S HN 0.679 nan 8.310 nan 0.000 0.524 50 A N 4.489 127.060 122.820 -0.416 0.000 1.969 50 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 50 A C 2.060 179.302 177.584 -0.570 0.000 1.169 50 A CA 1.415 53.019 52.037 -0.722 0.000 0.635 50 A CB -0.608 17.488 19.000 -1.507 0.000 0.810 50 A HN 0.755 nan 8.150 nan 0.000 0.445 51 Q N 0.613 120.205 119.800 -0.346 0.000 2.124 51 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 51 Q C 1.801 177.455 176.000 -0.578 0.000 0.977 51 Q CA 2.138 57.770 55.803 -0.285 0.000 0.850 51 Q CB -0.650 28.012 28.738 -0.126 0.000 0.901 51 Q HN 0.816 nan 8.270 nan 0.000 0.429 52 N N -1.196 116.962 118.700 -0.903 0.000 2.094 52 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 52 N C 1.563 176.821 175.510 -0.419 0.000 1.023 52 N CA 1.201 53.752 53.050 -0.833 0.000 0.857 52 N CB -0.067 38.136 38.487 -0.473 0.000 1.013 52 N HN 0.283 nan 8.380 nan 0.000 0.426 53 L N 0.058 121.029 121.223 -0.421 0.000 2.044 53 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 53 L C 2.369 179.071 176.870 -0.279 0.000 1.075 53 L CA 0.606 55.195 54.840 -0.418 0.000 0.747 53 L CB -0.457 41.300 42.059 -0.503 0.000 0.903 53 L HN 0.090 nan 8.230 nan 0.000 0.435 54 V N 0.149 119.877 119.914 -0.309 0.000 2.332 54 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 54 V C 1.992 178.087 176.094 0.002 0.000 1.055 54 V CA 2.057 64.320 62.300 -0.062 0.000 1.038 54 V CB -0.503 31.264 31.823 -0.093 0.000 0.651 54 V HN 0.466 nan 8.190 nan 0.000 0.450 55 D N -1.151 119.210 120.400 -0.065 0.000 2.249 55 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 55 D C 0.680 176.971 176.300 -0.015 0.000 0.962 55 D CA 0.665 54.671 54.000 0.010 0.000 0.860 55 D CB -0.132 40.740 40.800 0.120 0.000 0.955 55 D HN 0.443 nan 8.370 nan 0.000 0.505 56 c N 1.491 119.997 118.600 -0.155 0.000 2.258 56 c HA 0.349 4.919 4.570 -0.000 0.000 0.321 56 c C 0.810 174.581 174.090 -0.532 0.000 1.168 56 c CA -1.097 55.076 56.329 -0.260 0.000 1.531 56 c CB -0.178 42.195 42.510 -0.228 0.000 2.095 56 c HN 0.348 nan 8.230 nan 0.000 0.449 57 K N 0.079 120.455 120.400 -0.041 0.000 3.606 57 K HA -0.277 4.043 4.320 -0.000 0.000 0.279 57 K C 0.026 176.354 176.600 -0.453 0.000 1.137 57 K CA 1.899 58.051 56.287 -0.225 0.000 1.058 57 K CB -1.504 30.838 32.500 -0.264 0.000 1.343 57 K HN 0.703 nan 8.250 nan 0.000 0.462 58 Y N 0.480 120.770 120.300 -0.016 0.000 2.555 58 Y HA 0.317 4.867 4.550 -0.000 0.000 0.259 58 Y C 1.613 177.498 175.900 -0.026 0.000 1.179 58 Y CA 0.174 58.263 58.100 -0.019 0.000 1.230 58 Y CB 1.436 39.891 38.460 -0.009 0.000 1.146 58 Y HN 0.343 nan 8.280 nan 0.000 0.526 59 G N 0.620 109.440 108.800 0.032 0.000 2.168 59 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 59 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 59 G C -0.065 174.831 174.900 -0.006 0.000 0.997 59 G CA 0.122 45.258 45.100 0.059 0.000 0.708 59 G HN 0.312 nan 8.290 nan 0.000 0.520 60 N N -0.182 118.441 118.700 -0.128 0.000 2.472 60 N HA 0.564 5.304 4.740 -0.000 0.000 0.289 60 N C 0.531 175.863 175.510 -0.296 0.000 1.156 60 N CA -0.356 52.439 53.050 -0.425 0.000 0.940 60 N CB 1.123 39.183 38.487 -0.713 0.000 1.200 60 N HN 0.263 nan 8.380 nan 0.000 0.511 61 K N 0.443 120.632 120.400 -0.352 0.000 2.934 61 K HA 0.268 4.588 4.320 -0.000 0.000 0.210 61 K C 0.865 177.440 176.600 -0.042 0.000 1.122 61 K CA -0.374 55.817 56.287 -0.160 0.000 1.033 61 K CB 0.462 32.870 32.500 -0.153 0.000 0.779 61 K HN 0.802 nan 8.250 nan 0.000 0.459 62 G N 1.228 110.068 108.800 0.066 0.000 2.665 62 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.326 62 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.326 62 G C 1.088 176.177 174.900 0.314 0.000 1.231 62 G CA 0.667 45.931 45.100 0.273 0.000 0.992 62 G HN 0.425 nan 8.290 nan 0.000 0.549 63 c N 1.656 120.360 118.600 0.172 0.000 2.485 63 c HA 0.172 4.742 4.570 -0.000 0.000 0.283 63 c C 1.888 176.051 174.090 0.122 0.000 1.478 63 c CA 0.880 57.300 56.329 0.152 0.000 1.741 63 c CB -1.408 41.151 42.510 0.082 0.000 1.675 63 c HN 0.534 nan 8.230 nan 0.000 0.573 64 N N 0.499 119.247 118.700 0.081 0.000 2.234 64 N HA 0.291 5.031 4.740 -0.000 0.000 0.227 64 N C 0.586 176.068 175.510 -0.046 0.000 1.151 64 N CA 0.769 53.828 53.050 0.015 0.000 0.865 64 N CB 0.784 39.258 38.487 -0.022 0.000 1.066 64 N HN 0.595 nan 8.380 nan 0.000 0.515 65 G N -1.011 107.785 108.800 -0.006 0.000 2.555 65 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 65 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 65 G C -0.470 173.875 174.900 -0.926 0.000 1.275 65 G CA -0.591 44.361 45.100 -0.246 0.000 0.871 65 G HN 0.464 nan 8.290 nan 0.000 0.603 66 G N -1.479 106.467 108.800 -1.423 0.000 2.430 66 G HA2 0.717 4.677 3.960 -0.000 0.000 0.300 66 G HA3 0.717 4.677 3.960 -0.000 0.000 0.300 66 G C -1.489 172.673 174.900 -1.231 0.000 1.330 66 G CA -0.484 43.485 45.100 -1.885 0.000 0.813 66 G HN 1.138 nan 8.290 nan 0.000 0.487 67 F N 0.071 119.657 119.950 -0.607 0.000 2.480 67 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 67 F C 1.435 177.134 175.800 -0.168 0.000 1.091 67 F CA -0.915 56.916 58.000 -0.282 0.000 0.972 67 F CB 2.307 41.148 39.000 -0.265 0.000 1.150 67 F HN 0.290 nan 8.300 nan 0.000 0.467 68 M N 0.484 120.082 119.600 -0.002 0.000 2.175 68 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 68 M C 2.304 178.188 176.300 -0.693 0.000 1.063 68 M CA 1.883 56.981 55.300 -0.336 0.000 1.119 68 M CB -0.793 31.622 32.600 -0.308 0.000 1.377 68 M HN 0.798 nan 8.290 nan 0.000 0.415 69 T N -2.214 112.119 114.554 -0.369 0.000 2.746 69 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 69 T C 1.313 175.723 174.700 -0.483 0.000 1.039 69 T CA 1.289 63.090 62.100 -0.499 0.000 1.142 69 T CB -1.499 67.193 68.868 -0.293 0.000 0.866 69 T HN 0.536 nan 8.240 nan 0.000 0.444 75 F N 1.396 121.269 119.950 -0.129 0.000 2.102 75 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 75 F C 2.525 178.289 175.800 -0.061 0.000 1.105 75 F CA 1.953 59.870 58.000 -0.139 0.000 1.239 75 F CB -0.796 38.026 39.000 -0.298 0.000 0.991 75 F HN 0.386 nan 8.300 nan 0.000 0.474 76 Q N -0.453 119.426 119.800 0.131 0.000 2.124 76 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 76 Q C 2.115 178.190 176.000 0.126 0.000 0.977 76 Q CA 1.627 57.577 55.803 0.244 0.000 0.850 76 Q CB -0.891 28.061 28.738 0.357 0.000 0.901 76 Q HN 0.546 nan 8.270 nan 0.000 0.429 77 Y N -0.023 120.121 120.300 -0.258 0.000 2.181 77 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 77 Y C 1.655 177.408 175.900 -0.245 0.000 1.146 77 Y CA 1.842 59.574 58.100 -0.613 0.000 1.164 77 Y CB -0.277 37.567 38.460 -1.027 0.000 0.982 77 Y HN 0.160 nan 8.280 nan 0.000 0.515 78 I N -0.025 120.353 120.570 -0.319 0.000 2.286 78 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 78 I C 2.305 178.273 176.117 -0.249 0.000 1.115 78 I CA 1.562 62.665 61.300 -0.329 0.000 1.392 78 I CB -0.420 37.562 38.000 -0.031 0.000 1.065 78 I HN 0.283 nan 8.210 nan 0.000 0.418 79 I N 0.631 121.140 120.570 -0.101 0.000 2.163 79 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 79 I C 2.131 178.197 176.117 -0.085 0.000 1.081 79 I CA 1.415 62.689 61.300 -0.043 0.000 1.353 79 I CB -0.527 37.506 38.000 0.054 0.000 1.054 79 I HN 0.193 nan 8.210 nan 0.000 0.407 80 D N 0.659 121.014 120.400 -0.076 0.000 2.123 80 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 80 D C 1.835 178.041 176.300 -0.158 0.000 0.992 80 D CA 1.380 55.349 54.000 -0.050 0.000 0.833 80 D CB -0.550 40.304 40.800 0.090 0.000 0.954 80 D HN 0.248 nan 8.370 nan 0.000 0.455 81 N N 0.391 118.856 118.700 -0.392 0.000 2.494 81 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 81 N C -0.229 175.083 175.510 -0.331 0.000 1.076 81 N CA 0.330 53.078 53.050 -0.502 0.000 0.908 81 N CB 0.086 37.904 38.487 -1.115 0.000 0.967 81 N HN -0.031 nan 8.380 nan 0.000 0.449 82 K N -1.609 118.655 120.400 -0.227 0.000 3.192 82 K HA -0.136 4.184 4.320 -0.000 0.000 0.278 82 K C -0.165 176.395 176.600 -0.067 0.000 1.164 82 K CA 0.429 56.654 56.287 -0.104 0.000 0.816 82 K CB -1.793 30.683 32.500 -0.041 0.000 1.256 82 K HN 0.476 nan 8.250 nan 0.000 0.497 83 G N -0.021 108.690 108.800 -0.148 0.000 2.350 83 G HA2 0.391 4.351 3.960 -0.000 0.000 0.304 83 G HA3 0.391 4.351 3.960 -0.000 0.000 0.304 83 G C -1.862 173.006 174.900 -0.054 0.000 1.421 83 G CA -0.588 44.504 45.100 -0.014 0.000 0.934 83 G HN 0.169 nan 8.290 nan 0.000 0.632 84 I N 0.227 120.895 120.570 0.163 0.000 2.722 84 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 84 I C -1.122 175.190 176.117 0.325 0.000 1.161 84 I CA -0.984 60.458 61.300 0.237 0.000 1.032 84 I CB 2.011 40.080 38.000 0.114 0.000 1.244 84 I HN 0.522 nan 8.210 nan 0.000 0.421 85 D N 4.248 124.885 120.400 0.395 0.000 2.377 85 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 85 D C -0.041 176.365 176.300 0.176 0.000 1.196 85 D CA 0.056 54.233 54.000 0.296 0.000 0.962 85 D CB 1.377 42.408 40.800 0.384 0.000 1.127 85 D HN 0.569 nan 8.370 nan 0.000 0.471 86 S N -0.638 115.147 115.700 0.141 0.000 2.603 86 S HA 0.028 4.498 4.470 -0.000 0.000 0.268 86 S C 0.842 175.487 174.600 0.075 0.000 1.317 86 S CA -0.554 57.696 58.200 0.084 0.000 1.012 86 S CB 1.422 64.658 63.200 0.059 0.000 0.926 86 S HN 0.432 nan 8.310 nan 0.000 0.539 87 D N 1.885 122.317 120.400 0.054 0.000 2.144 87 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 87 D C 2.013 178.352 176.300 0.064 0.000 0.984 87 D CA 1.575 55.611 54.000 0.060 0.000 0.834 87 D CB -0.453 40.383 40.800 0.059 0.000 0.955 87 D HN 0.703 nan 8.370 nan 0.000 0.465 88 A N 0.010 122.849 122.820 0.032 0.000 1.933 88 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 88 A C 2.325 179.870 177.584 -0.064 0.000 1.175 88 A CA 2.349 54.385 52.037 -0.002 0.000 0.628 88 A CB -0.847 18.146 19.000 -0.012 0.000 0.814 88 A HN 0.396 nan 8.150 nan 0.000 0.444 89 S N -3.542 112.088 115.700 -0.116 0.000 2.470 89 S HA 0.080 4.549 4.470 -0.000 0.000 0.225 89 S C 0.408 174.911 174.600 -0.160 0.000 1.006 89 S CA 0.525 58.518 58.200 -0.345 0.000 0.934 89 S CB -0.152 62.686 63.200 -0.603 0.000 0.778 89 S HN 0.478 nan 8.310 nan 0.000 0.517 90 Y N 3.306 123.545 120.300 -0.102 0.000 2.535 90 Y HA 0.466 5.016 4.550 -0.000 0.000 0.351 90 Y C -2.879 173.028 175.900 0.012 0.000 1.050 90 Y CA -3.446 54.641 58.100 -0.022 0.000 1.168 90 Y CB 0.951 39.431 38.460 0.034 0.000 1.116 90 Y HN 0.117 nan 8.280 nan 0.000 0.654 91 P HA -0.042 nan 4.420 nan 0.000 0.269 91 P C -0.706 176.731 177.300 0.228 0.000 1.215 91 P CA 0.137 63.351 63.100 0.189 0.000 0.780 91 P CB 1.147 32.918 31.700 0.119 0.000 0.898 92 Y N 2.666 123.017 120.300 0.084 0.000 2.359 92 Y HA 0.127 4.677 4.550 -0.000 0.000 0.334 92 Y C 1.204 177.160 175.900 0.092 0.000 1.058 92 Y CA 0.295 58.438 58.100 0.073 0.000 1.244 92 Y CB 0.709 39.248 38.460 0.133 0.000 1.187 92 Y HN 0.203 nan 8.280 nan 0.000 0.510 93 K N 4.763 124.880 120.400 -0.471 0.000 2.402 93 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 93 K C 0.445 176.740 176.600 -0.509 0.000 1.056 93 K CA 0.447 56.523 56.287 -0.352 0.000 1.069 93 K CB 0.335 32.746 32.500 -0.148 0.000 0.888 93 K HN 0.802 nan 8.250 nan 0.000 0.546 94 A N 2.227 124.379 122.820 -1.113 0.000 2.791 94 A HA -0.218 4.102 4.320 -0.000 0.000 0.292 94 A C 0.237 177.675 177.584 -0.243 0.000 1.487 94 A CA 1.666 53.335 52.037 -0.613 0.000 0.760 94 A CB -2.168 16.697 19.000 -0.226 0.000 1.031 94 A HN 0.546 nan 8.150 nan 0.000 0.503 95 M N -2.844 116.625 119.600 -0.220 0.000 2.732 95 M HA 0.605 5.085 4.480 -0.000 0.000 0.272 95 M C -1.620 174.648 176.300 -0.054 0.000 1.203 95 M CA -0.949 54.297 55.300 -0.090 0.000 0.841 95 M CB 1.042 33.599 32.600 -0.071 0.000 1.685 95 M HN 0.061 nan 8.290 nan 0.000 0.492 96 D N 2.550 122.943 120.400 -0.012 0.000 2.351 96 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 96 D C -0.789 175.520 176.300 0.015 0.000 1.137 96 D CA 0.294 54.300 54.000 0.011 0.000 0.879 96 D CB 1.356 42.169 40.800 0.021 0.000 1.181 96 D HN 0.521 nan 8.370 nan 0.000 0.448 97 Q N 0.345 120.166 119.800 0.035 0.000 2.528 97 Q HA 0.522 4.862 4.340 -0.000 0.000 0.289 97 Q C -0.056 175.985 176.000 0.069 0.000 1.091 97 Q CA -1.023 54.810 55.803 0.051 0.000 0.797 97 Q CB 1.349 30.132 28.738 0.075 0.000 1.466 97 Q HN 0.404 nan 8.270 nan 0.000 0.436 98 K N 0.234 120.672 120.400 0.064 0.000 2.382 98 K HA 0.173 4.493 4.320 -0.000 0.000 0.275 98 K C -0.025 176.643 176.600 0.114 0.000 1.009 98 K CA -0.301 56.029 56.287 0.070 0.000 0.970 98 K CB 0.228 32.759 32.500 0.051 0.000 0.934 98 K HN 0.728 nan 8.250 nan 0.000 0.479 99 c N 2.537 121.214 118.600 0.127 0.000 2.590 99 c HA 0.150 4.720 4.570 -0.000 0.000 0.411 99 c C 0.783 174.992 174.090 0.199 0.000 1.420 99 c CA 0.406 56.854 56.329 0.198 0.000 1.643 99 c CB -1.277 41.338 42.510 0.176 0.000 2.528 99 c HN 0.865 nan 8.230 nan 0.000 0.606 100 Q N 3.479 123.435 119.800 0.260 0.000 2.141 100 Q HA 0.137 4.477 4.340 -0.000 0.000 0.248 100 Q C -0.614 175.440 176.000 0.090 0.000 0.834 100 Q CA -0.329 55.492 55.803 0.030 0.000 1.096 100 Q CB 0.414 28.979 28.738 -0.288 0.000 1.189 100 Q HN 0.897 nan 8.270 nan 0.000 0.471 101 Y N 1.654 122.125 120.300 0.285 0.000 2.702 101 Y HA 0.007 4.557 4.550 -0.000 0.000 0.336 101 Y C -0.322 175.672 175.900 0.157 0.000 1.235 101 Y CA 0.585 58.877 58.100 0.319 0.000 1.492 101 Y CB 0.546 39.196 38.460 0.316 0.000 1.308 101 Y HN -0.005 nan 8.280 nan 0.000 0.589 102 D N 3.169 123.102 120.400 -0.779 0.000 2.936 102 D HA 0.107 4.747 4.640 -0.000 0.000 0.238 102 D C 0.382 176.150 176.300 -0.887 0.000 1.248 102 D CA 0.115 53.735 54.000 -0.634 0.000 0.903 102 D CB 1.858 42.425 40.800 -0.388 0.000 1.544 102 D HN 0.653 nan 8.370 nan 0.000 0.543 103 S N 3.236 118.585 115.700 -0.586 0.000 2.442 103 S HA -0.224 4.246 4.470 -0.000 0.000 0.236 103 S C 1.500 175.981 174.600 -0.199 0.000 1.007 103 S CA 0.945 58.987 58.200 -0.263 0.000 0.965 103 S CB -0.274 62.924 63.200 -0.004 0.000 0.773 103 S HN 0.637 nan 8.310 nan 0.000 0.504 104 K N 0.186 120.395 120.400 -0.320 0.000 2.504 104 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 104 K C 0.688 177.150 176.600 -0.230 0.000 1.036 104 K CA 0.809 56.911 56.287 -0.308 0.000 0.984 104 K CB -0.432 31.799 32.500 -0.448 0.000 0.788 104 K HN 0.615 nan 8.250 nan 0.000 0.488 105 Y N 1.097 121.333 120.300 -0.107 0.000 2.584 105 Y HA 0.231 4.781 4.550 -0.000 0.000 0.254 105 Y C 0.294 176.191 175.900 -0.006 0.000 1.177 105 Y CA -1.189 56.879 58.100 -0.053 0.000 1.216 105 Y CB 0.647 39.072 38.460 -0.057 0.000 1.172 105 Y HN -0.051 nan 8.280 nan 0.000 0.529 106 R N 1.410 121.982 120.500 0.120 0.000 2.522 106 R HA 0.174 4.514 4.340 -0.000 0.000 0.284 106 R C 0.589 176.971 176.300 0.136 0.000 1.032 106 R CA 0.752 56.949 56.100 0.161 0.000 1.049 106 R CB 0.803 31.195 30.300 0.153 0.000 0.956 106 R HN 0.357 nan 8.270 nan 0.000 0.422 107 A N 3.220 126.122 122.820 0.135 0.000 2.312 107 A HA 0.427 4.747 4.320 -0.000 0.000 0.215 107 A C -0.165 177.467 177.584 0.079 0.000 1.256 107 A CA 0.616 52.712 52.037 0.098 0.000 0.966 107 A CB 0.659 19.713 19.000 0.090 0.000 1.053 107 A HN 0.742 nan 8.150 nan 0.000 0.510 108 A N -0.978 121.894 122.820 0.087 0.000 2.610 108 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 108 A C -0.333 177.284 177.584 0.056 0.000 1.086 108 A CA 0.206 52.279 52.037 0.062 0.000 0.677 108 A CB 0.494 19.525 19.000 0.052 0.000 1.278 108 A HN 0.840 nan 8.150 nan 0.000 0.414 109 T N -2.622 111.952 114.554 0.033 0.000 2.887 109 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 109 T C -0.722 173.980 174.700 0.003 0.000 1.087 109 T CA -0.586 61.522 62.100 0.014 0.000 1.009 109 T CB 1.240 70.116 68.868 0.013 0.000 1.203 109 T HN 1.980 nan 8.240 nan 0.000 0.518 110 C N 1.398 120.694 119.300 -0.007 0.000 2.608 110 C HA 0.748 5.208 4.460 -0.000 0.000 0.325 110 C C 1.399 176.385 174.990 -0.006 0.000 1.147 110 C CA 0.226 59.239 59.018 -0.009 0.000 1.359 110 C CB 0.903 28.649 27.740 0.011 0.000 1.912 110 C HN 1.156 nan 8.230 nan 0.000 0.466 111 S N 3.081 118.773 115.700 -0.015 0.000 2.497 111 S HA 0.290 4.760 4.470 -0.000 0.000 0.218 111 S C 0.153 174.741 174.600 -0.020 0.000 1.023 111 S CA 0.077 58.268 58.200 -0.015 0.000 0.913 111 S CB -0.069 63.119 63.200 -0.020 0.000 0.800 111 S HN 0.982 nan 8.310 nan 0.000 0.505 112 K N -0.681 119.702 120.400 -0.029 0.000 2.735 112 K HA 0.480 4.800 4.320 -0.000 0.000 0.295 112 K C -1.946 174.618 176.600 -0.060 0.000 1.052 112 K CA -1.152 55.096 56.287 -0.065 0.000 0.853 112 K CB 0.465 32.889 32.500 -0.128 0.000 1.535 112 K HN 0.268 nan 8.250 nan 0.000 0.383 113 Y N -2.035 118.153 120.300 -0.187 0.000 2.597 113 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 113 Y C -1.525 174.194 175.900 -0.303 0.000 1.097 113 Y CA -0.902 57.010 58.100 -0.314 0.000 1.037 113 Y CB 2.273 40.602 38.460 -0.217 0.000 1.305 113 Y HN 0.588 nan 8.280 nan 0.000 0.463 114 T N 2.025 116.366 114.554 -0.355 0.000 2.848 114 T HA 0.379 4.729 4.350 -0.000 0.000 0.285 114 T C -1.210 173.428 174.700 -0.102 0.000 0.995 114 T CA -0.849 61.033 62.100 -0.364 0.000 0.970 114 T CB 1.437 69.913 68.868 -0.654 0.000 0.976 114 T HN 0.653 nan 8.240 nan 0.000 0.441 115 E N 2.401 122.626 120.200 0.042 0.000 2.133 115 E HA 0.411 4.761 4.350 -0.000 0.000 0.274 115 E C -0.686 175.990 176.600 0.127 0.000 0.930 115 E CA -0.829 55.664 56.400 0.154 0.000 0.770 115 E CB 1.171 30.995 29.700 0.206 0.000 1.104 115 E HN 0.262 nan 8.360 nan 0.000 0.403 116 L N 4.577 125.896 121.223 0.160 0.000 2.453 116 L HA 0.239 4.579 4.340 -0.000 0.000 0.261 116 L C -1.846 175.093 176.870 0.115 0.000 1.179 116 L CA -1.633 53.289 54.840 0.137 0.000 0.813 116 L CB -0.474 41.670 42.059 0.143 0.000 1.110 116 L HN 0.417 nan 8.230 nan 0.000 0.466 117 P HA -0.083 nan 4.420 nan 0.000 0.268 117 P C -0.837 176.503 177.300 0.066 0.000 1.205 117 P CA -0.221 62.932 63.100 0.089 0.000 0.771 117 P CB 0.153 31.893 31.700 0.066 0.000 0.858 118 Y N 2.328 122.614 120.300 -0.024 0.000 2.721 118 Y HA 0.190 4.740 4.550 -0.000 0.000 0.329 118 Y C 1.736 177.582 175.900 -0.091 0.000 1.211 118 Y CA 1.811 59.848 58.100 -0.104 0.000 1.512 118 Y CB -0.399 37.982 38.460 -0.131 0.000 1.249 118 Y HN 0.854 nan 8.280 nan 0.000 0.549 119 G N 4.758 113.047 108.800 -0.853 0.000 2.166 119 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 119 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 119 G C -0.007 174.755 174.900 -0.230 0.000 0.986 119 G CA 0.111 44.857 45.100 -0.590 0.000 0.683 119 G HN 0.536 nan 8.290 nan 0.000 0.527 120 R N 0.675 121.087 120.500 -0.147 0.000 2.296 120 R HA 0.354 4.694 4.340 -0.000 0.000 0.327 120 R C 1.122 177.381 176.300 -0.068 0.000 1.137 120 R CA -0.485 55.572 56.100 -0.072 0.000 1.020 120 R CB 0.316 30.599 30.300 -0.028 0.000 1.110 120 R HN 0.583 nan 8.270 nan 0.000 0.499 121 E N 1.226 121.383 120.200 -0.072 0.000 2.204 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 121 E C 0.841 177.397 176.600 -0.074 0.000 0.989 121 E CA 1.260 57.619 56.400 -0.069 0.000 0.824 121 E CB 0.331 29.992 29.700 -0.064 0.000 0.756 121 E HN 0.558 nan 8.360 nan 0.000 0.477 122 D N 0.617 120.980 120.400 -0.061 0.000 2.144 122 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 122 D C 1.991 178.263 176.300 -0.047 0.000 0.978 122 D CA 0.777 54.739 54.000 -0.063 0.000 0.833 122 D CB -0.423 40.352 40.800 -0.042 0.000 0.961 122 D HN 0.080 nan 8.370 nan 0.000 0.470 123 V N 0.784 120.683 119.914 -0.024 0.000 2.453 123 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 123 V C 2.587 178.686 176.094 0.008 0.000 1.048 123 V CA 1.000 63.302 62.300 0.002 0.000 1.049 123 V CB -0.582 31.254 31.823 0.020 0.000 0.672 123 V HN 0.127 nan 8.190 nan 0.000 0.457 124 L N 0.616 121.835 121.223 -0.006 0.000 2.056 124 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 124 L C 2.403 179.271 176.870 -0.003 0.000 1.078 124 L CA 2.112 56.958 54.840 0.010 0.000 0.749 124 L CB -0.798 41.261 42.059 -0.000 0.000 0.901 124 L HN 0.262 nan 8.230 nan 0.000 0.433 125 K N -0.388 119.963 120.400 -0.082 0.000 2.057 125 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 125 K C 2.135 178.718 176.600 -0.027 0.000 1.049 125 K CA 1.844 58.012 56.287 -0.198 0.000 0.931 125 K CB -0.224 32.044 32.500 -0.388 0.000 0.714 125 K HN 0.580 nan 8.250 nan 0.000 0.440 126 E N -0.067 120.126 120.200 -0.011 0.000 2.077 126 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 126 E C 1.739 178.370 176.600 0.050 0.000 0.989 126 E CA 1.117 57.537 56.400 0.033 0.000 0.800 126 E CB -0.137 29.575 29.700 0.019 0.000 0.746 126 E HN 0.423 nan 8.360 nan 0.000 0.452 127 A N 0.596 123.429 122.820 0.022 0.000 1.898 127 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 127 A C 2.407 179.978 177.584 -0.021 0.000 1.181 127 A CA 1.323 53.319 52.037 -0.067 0.000 0.620 127 A CB -0.615 18.331 19.000 -0.091 0.000 0.819 127 A HN 0.225 nan 8.150 nan 0.000 0.442 128 V N -0.147 119.838 119.914 0.118 0.000 2.490 128 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 128 V C 2.940 179.324 176.094 0.484 0.000 1.061 128 V CA 1.900 64.373 62.300 0.289 0.000 1.064 128 V CB -1.091 30.971 31.823 0.398 0.000 0.670 128 V HN 0.615 nan 8.190 nan 0.000 0.461 129 A N 0.258 123.304 122.820 0.376 0.000 1.898 129 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 129 A C 1.984 179.720 177.584 0.253 0.000 1.183 129 A CA 1.536 53.752 52.037 0.299 0.000 0.622 129 A CB -0.357 18.805 19.000 0.270 0.000 0.824 129 A HN 0.576 nan 8.150 nan 0.000 0.444 130 N N 0.147 118.955 118.700 0.180 0.000 2.356 130 N HA 0.068 4.808 4.740 -0.000 0.000 0.178 130 N C 0.051 175.618 175.510 0.095 0.000 1.075 130 N CA 0.204 53.332 53.050 0.129 0.000 0.889 130 N CB -0.046 38.479 38.487 0.064 0.000 0.999 130 N HN 0.205 nan 8.380 nan 0.000 0.464 131 S N 1.051 116.863 115.700 0.188 0.000 2.563 131 S HA 0.202 4.672 4.470 -0.000 0.000 0.294 131 S C 0.480 175.162 174.600 0.138 0.000 1.279 131 S CA -0.275 58.020 58.200 0.158 0.000 1.069 131 S CB 0.487 63.822 63.200 0.225 0.000 0.828 131 S HN 0.193 nan 8.310 nan 0.000 0.497 132 V N 0.567 120.529 119.914 0.079 0.000 3.159 132 V HA 1.029 5.149 4.120 -0.000 0.000 0.308 132 V C 0.020 176.142 176.094 0.047 0.000 1.190 132 V CA -0.951 61.400 62.300 0.086 0.000 1.037 132 V CB 1.791 33.654 31.823 0.067 0.000 1.060 132 V HN 0.827 nan 8.190 nan 0.000 0.437 133 G N 0.320 109.177 108.800 0.094 0.000 2.416 133 G HA2 0.788 4.748 3.960 -0.000 0.000 0.329 133 G HA3 0.788 4.748 3.960 -0.000 0.000 0.329 133 G C -0.691 174.242 174.900 0.054 0.000 1.173 133 G CA -0.258 44.885 45.100 0.071 0.000 0.929 133 G HN 1.925 nan 8.290 nan 0.000 0.475 134 V N -0.914 119.000 119.914 0.000 0.000 3.130 134 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 134 V C -1.173 174.891 176.094 -0.050 0.000 1.158 134 V CA -1.290 61.002 62.300 -0.013 0.000 1.029 134 V CB 2.240 34.044 31.823 -0.033 0.000 1.057 134 V HN 0.568 nan 8.190 nan 0.000 0.436 135 D N 2.152 122.537 120.400 -0.024 0.000 2.393 135 D HA 0.622 5.262 4.640 -0.000 0.000 0.232 135 D C 0.483 176.686 176.300 -0.163 0.000 1.192 135 D CA 0.373 54.359 54.000 -0.023 0.000 0.882 135 D CB 1.214 42.080 40.800 0.108 0.000 1.038 135 D HN 1.028 nan 8.370 nan 0.000 0.499 136 A N 4.604 127.181 122.820 -0.405 0.000 2.574 136 A HA 0.160 4.480 4.320 -0.000 0.000 0.283 136 A C 1.613 178.918 177.584 -0.465 0.000 1.270 136 A CA -0.393 51.108 52.037 -0.893 0.000 0.945 136 A CB 0.050 18.033 19.000 -1.695 0.000 1.127 136 A HN 0.552 nan 8.150 nan 0.000 0.522 137 R N 0.179 120.507 120.500 -0.287 0.000 2.236 137 R HA 0.021 4.361 4.340 -0.000 0.000 0.208 137 R C -0.201 176.041 176.300 -0.097 0.000 1.036 137 R CA 0.411 56.406 56.100 -0.176 0.000 1.001 137 R CB -0.128 29.992 30.300 -0.299 0.000 0.896 137 R HN 0.601 nan 8.270 nan 0.000 0.464 138 H N 0.759 119.978 119.070 0.247 0.000 2.652 138 H HA 0.071 4.627 4.556 -0.000 0.000 0.349 138 H C -1.667 173.954 175.328 0.489 0.000 1.099 138 H CA -2.153 54.082 56.048 0.312 0.000 1.417 138 H CB 0.787 30.702 29.762 0.255 0.000 1.457 138 H HN -0.183 nan 8.280 nan 0.000 0.568 139 P HA -0.225 nan 4.420 nan 0.000 0.216 139 P C 1.702 179.323 177.300 0.535 0.000 1.154 139 P CA 2.265 65.655 63.100 0.484 0.000 0.865 139 P CB 0.139 32.006 31.700 0.279 0.000 0.789 140 S N -1.533 114.461 115.700 0.491 0.000 2.402 140 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 140 S C 1.901 176.853 174.600 0.586 0.000 1.030 140 S CA 1.122 59.629 58.200 0.512 0.000 1.003 140 S CB -1.826 61.673 63.200 0.498 0.000 0.813 140 S HN 0.076 nan 8.310 nan 0.000 0.477 141 F N 1.765 121.935 119.950 0.366 0.000 2.146 141 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 141 F C 0.856 176.753 175.800 0.162 0.000 1.096 141 F CA 0.196 58.176 58.000 -0.034 0.000 1.275 141 F CB -0.275 38.584 39.000 -0.235 0.000 1.008 141 F HN 0.096 nan 8.300 nan 0.000 0.480 148 Y N 2.191 122.479 120.300 -0.019 0.000 2.610 148 Y HA 0.053 4.603 4.550 -0.000 0.000 0.332 148 Y C 1.249 176.999 175.900 -0.249 0.000 1.201 148 Y CA 0.760 58.770 58.100 -0.150 0.000 1.465 148 Y CB 0.508 38.739 38.460 -0.383 0.000 1.283 148 Y HN 0.025 nan 8.280 nan 0.000 0.563 149 R N 2.419 122.349 120.500 -0.950 0.000 2.320 149 R HA 0.210 4.550 4.340 -0.000 0.000 0.193 149 R C -0.445 175.314 176.300 -0.902 0.000 0.885 149 R CA 0.954 56.605 56.100 -0.747 0.000 1.085 149 R CB -0.038 30.051 30.300 -0.351 0.000 1.253 149 R HN 0.734 nan 8.270 nan 0.000 0.636 150 S N -1.763 113.360 115.700 -0.962 0.000 2.615 150 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 150 S C 0.049 174.539 174.600 -0.183 0.000 1.146 150 S CA -0.100 57.811 58.200 -0.482 0.000 0.818 150 S CB 1.949 65.015 63.200 -0.222 0.000 1.111 150 S HN 0.561 nan 8.310 nan 0.000 0.465 151 G N -0.437 108.390 108.800 0.045 0.000 2.660 151 G HA2 0.030 3.990 3.960 -0.000 0.000 0.215 151 G HA3 0.030 3.990 3.960 -0.000 0.000 0.215 151 G C -0.831 174.240 174.900 0.285 0.000 1.345 151 G CA -0.463 44.718 45.100 0.135 0.000 0.877 151 G HN 1.766 nan 8.290 nan 0.000 0.549 152 V N 0.955 121.004 119.914 0.224 0.000 2.406 152 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 152 V C 0.310 176.584 176.094 0.300 0.000 1.043 152 V CA -0.277 62.164 62.300 0.235 0.000 0.915 152 V CB 1.010 32.922 31.823 0.149 0.000 0.988 152 V HN 0.826 nan 8.190 nan 0.000 0.466 153 Y N 6.452 126.853 120.300 0.168 0.000 2.402 153 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 153 Y C -0.754 175.255 175.900 0.180 0.000 1.076 153 Y CA -0.365 57.821 58.100 0.142 0.000 1.299 153 Y CB 0.340 38.727 38.460 -0.122 0.000 1.197 153 Y HN 0.635 nan 8.280 nan 0.000 0.517 154 Y N 5.648 125.652 120.300 -0.494 0.000 2.361 154 Y HA 0.341 4.891 4.550 -0.000 0.000 0.328 154 Y C -0.617 174.951 175.900 -0.553 0.000 1.044 154 Y CA -0.779 57.068 58.100 -0.421 0.000 1.085 154 Y CB 1.648 40.009 38.460 -0.165 0.000 1.194 154 Y HN 0.652 nan 8.280 nan 0.000 0.438 155 Q N 2.658 122.509 119.800 0.085 0.000 2.118 155 Q HA 0.314 4.653 4.340 -0.000 0.000 0.219 155 Q C -0.936 175.146 176.000 0.136 0.000 0.794 155 Q CA -0.036 55.825 55.803 0.097 0.000 1.035 155 Q CB 0.532 29.342 28.738 0.121 0.000 1.177 155 Q HN 0.484 nan 8.270 nan 0.000 0.478 156 N N 1.385 120.161 118.700 0.126 0.000 2.521 156 N HA 0.120 4.860 4.740 -0.000 0.000 0.236 156 N C -0.372 175.213 175.510 0.124 0.000 1.067 156 N CA -0.023 53.109 53.050 0.136 0.000 0.939 156 N CB 1.274 39.823 38.487 0.103 0.000 1.201 156 N HN 0.063 nan 8.380 nan 0.000 0.511 157 V N 0.761 120.775 119.914 0.168 0.000 2.775 157 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 157 V C 0.959 177.103 176.094 0.083 0.000 1.062 157 V CA -0.434 61.942 62.300 0.128 0.000 1.063 157 V CB 1.496 33.434 31.823 0.192 0.000 0.994 157 V HN 0.690 nan 8.190 nan 0.000 0.483 158 N N 1.195 119.916 118.700 0.034 0.000 2.036 158 N HA 0.083 4.823 4.740 -0.000 0.000 0.228 158 N C -0.320 175.220 175.510 0.050 0.000 1.368 158 N CA -0.071 52.991 53.050 0.019 0.000 0.846 158 N CB 0.192 38.680 38.487 0.002 0.000 1.145 158 N HN 0.901 nan 8.380 nan 0.000 0.502 159 H N 0.408 119.408 119.070 -0.117 0.000 2.744 159 H HA 0.654 5.210 4.556 -0.000 0.000 0.339 159 H C -0.484 174.763 175.328 -0.134 0.000 1.004 159 H CA -0.285 55.669 56.048 -0.156 0.000 1.257 159 H CB 1.525 31.087 29.762 -0.334 0.000 1.552 159 H HN 0.207 nan 8.280 nan 0.000 0.522 160 G N 3.945 112.476 108.800 -0.448 0.000 2.339 160 G HA2 0.515 4.475 3.960 -0.000 0.000 0.287 160 G HA3 0.515 4.475 3.960 -0.000 0.000 0.287 160 G C -0.550 174.041 174.900 -0.515 0.000 1.163 160 G CA 0.152 45.049 45.100 -0.338 0.000 0.872 160 G HN 0.670 nan 8.290 nan 0.000 0.464 169 V N 5.487 125.446 119.914 0.074 0.000 2.427 169 V HA 0.247 4.367 4.120 -0.000 0.000 0.268 169 V C 0.982 177.164 176.094 0.147 0.000 1.046 169 V CA 0.359 62.731 62.300 0.120 0.000 0.970 169 V CB 1.219 33.118 31.823 0.127 0.000 1.001 169 V HN 0.664 nan 8.190 nan 0.000 0.476 170 V N 2.161 122.198 119.914 0.205 0.000 3.483 170 V HA 0.827 4.947 4.120 -0.000 0.000 0.301 170 V C 0.639 176.951 176.094 0.364 0.000 1.389 170 V CA 0.640 63.104 62.300 0.273 0.000 1.101 170 V CB -0.205 31.791 31.823 0.288 0.000 0.971 170 V HN 0.977 nan 8.190 nan 0.000 0.434 171 G N -0.027 108.937 108.800 0.273 0.000 2.317 171 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 171 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 171 G C -1.609 173.401 174.900 0.184 0.000 1.287 171 G CA -0.072 45.113 45.100 0.142 0.000 0.850 171 G HN 1.122 nan 8.290 nan 0.000 0.515 172 Y N -3.038 117.302 120.300 0.066 0.000 2.677 172 Y HA 0.794 5.344 4.550 -0.000 0.000 0.334 172 Y C 0.545 176.459 175.900 0.024 0.000 1.196 172 Y CA -0.398 57.732 58.100 0.050 0.000 1.059 172 Y CB 1.265 39.757 38.460 0.052 0.000 1.315 172 Y HN 1.800 nan 8.280 nan 0.000 0.455 173 G N -0.335 108.632 108.800 0.278 0.000 4.062 173 G HA2 0.407 4.367 3.960 -0.000 0.000 0.171 173 G HA3 0.407 4.367 3.960 -0.000 0.000 0.171 173 G C -0.828 174.153 174.900 0.134 0.000 0.858 173 G CA 0.526 45.723 45.100 0.161 0.000 0.924 173 G HN 1.008 nan 8.290 nan 0.000 0.359 174 V N -0.323 119.707 119.914 0.194 0.000 3.195 174 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 174 V C -1.352 174.819 176.094 0.129 0.000 1.669 174 V CA -0.343 62.043 62.300 0.142 0.000 0.971 174 V CB 1.824 33.684 31.823 0.062 0.000 1.007 174 V HN 0.474 nan 8.190 nan 0.000 0.485 175 N N -0.932 117.538 118.700 -0.384 0.000 3.261 175 N HA 0.398 5.138 4.740 -0.000 0.000 0.248 175 N C -0.924 174.330 175.510 -0.425 0.000 1.498 175 N CA 0.303 53.088 53.050 -0.442 0.000 0.884 175 N CB 1.794 39.887 38.487 -0.657 0.000 1.428 175 N HN 0.807 nan 8.380 nan 0.000 0.517 176 S N -0.791 114.619 115.700 -0.483 0.000 2.661 176 S HA 0.425 4.895 4.470 -0.000 0.000 0.245 176 S C -0.745 173.728 174.600 -0.212 0.000 1.117 176 S CA -0.686 57.235 58.200 -0.466 0.000 1.091 176 S CB -0.301 62.507 63.200 -0.653 0.000 0.887 176 S HN 0.398 nan 8.310 nan 0.000 0.491 189 H N -0.252 118.903 119.070 0.141 0.000 2.563 189 H HA 0.061 4.617 4.556 -0.000 0.000 0.272 189 H C 1.397 176.810 175.328 0.142 0.000 1.005 189 H CA 0.909 57.036 56.048 0.132 0.000 1.171 189 H CB 0.330 30.145 29.762 0.088 0.000 1.351 189 H HN 0.294 nan 8.280 nan 0.000 0.602 190 N N 0.532 119.330 118.700 0.163 0.000 2.424 190 N HA 0.017 4.757 4.740 -0.000 0.000 0.178 190 N C 0.040 175.671 175.510 0.202 0.000 1.060 190 N CA -0.129 53.019 53.050 0.164 0.000 0.901 190 N CB -0.028 38.520 38.487 0.103 0.000 0.979 190 N HN 0.244 nan 8.380 nan 0.000 0.451 191 F N 0.960 121.000 119.950 0.151 0.000 2.443 191 F HA 0.386 4.913 4.527 -0.000 0.000 0.353 191 F C 1.560 177.448 175.800 0.146 0.000 1.101 191 F CA 0.138 58.245 58.000 0.178 0.000 1.226 191 F CB 0.178 39.333 39.000 0.259 0.000 1.140 191 F HN 0.236 nan 8.300 nan 0.000 0.557 192 G N 5.121 113.350 108.800 -0.951 0.000 2.684 192 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.332 192 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.332 192 G C -0.087 174.680 174.900 -0.222 0.000 1.306 192 G CA 0.667 45.372 45.100 -0.658 0.000 1.002 192 G HN 0.813 nan 8.290 nan 0.000 0.545 193 E N 2.223 122.420 120.200 -0.005 0.000 1.964 193 E HA 0.412 4.762 4.350 -0.000 0.000 0.264 193 E C -0.006 176.704 176.600 0.183 0.000 1.120 193 E CA 0.266 56.708 56.400 0.069 0.000 1.061 193 E CB -0.170 29.597 29.700 0.112 0.000 1.190 193 E HN 0.536 nan 8.360 nan 0.000 0.459 194 E N 0.731 121.020 120.200 0.150 0.000 2.360 194 E HA -0.298 4.052 4.350 -0.000 0.000 0.238 194 E C 0.771 177.572 176.600 0.334 0.000 1.186 194 E CA 0.301 56.835 56.400 0.223 0.000 0.719 194 E CB -1.372 28.434 29.700 0.175 0.000 1.236 194 E HN 0.944 nan 8.360 nan 0.000 0.386 195 G N -1.734 107.245 108.800 0.299 0.000 2.213 195 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.226 195 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.226 195 G C -0.179 174.762 174.900 0.069 0.000 0.992 195 G CA 0.182 45.416 45.100 0.223 0.000 0.632 195 G HN 0.265 nan 8.290 nan 0.000 0.511 196 Y N -0.323 120.103 120.300 0.211 0.000 2.567 196 Y HA 0.824 5.374 4.550 -0.000 0.000 0.333 196 Y C 0.381 176.370 175.900 0.149 0.000 1.106 196 Y CA -1.026 57.175 58.100 0.168 0.000 1.157 196 Y CB 1.785 40.308 38.460 0.105 0.000 1.277 196 Y HN 0.278 nan 8.280 nan 0.000 0.490 197 I N 1.357 122.051 120.570 0.206 0.000 2.607 197 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 197 I C -1.387 174.693 176.117 -0.061 0.000 1.129 197 I CA -0.818 60.402 61.300 -0.132 0.000 1.042 197 I CB 1.368 39.039 38.000 -0.547 0.000 1.242 197 I HN 0.604 nan 8.210 nan 0.000 0.421 198 R N 7.959 128.445 120.500 -0.023 0.000 2.198 198 R HA 0.559 4.899 4.340 -0.000 0.000 0.339 198 R C -0.978 175.358 176.300 0.061 0.000 1.020 198 R CA -0.464 55.682 56.100 0.077 0.000 0.864 198 R CB 1.329 31.718 30.300 0.148 0.000 1.105 198 R HN 0.579 nan 8.270 nan 0.000 0.463 199 M N 1.875 121.529 119.600 0.090 0.000 2.363 199 M HA 0.348 4.828 4.480 -0.000 0.000 0.343 199 M C 0.304 176.704 176.300 0.166 0.000 1.165 199 M CA -0.776 54.623 55.300 0.165 0.000 1.046 199 M CB 1.978 34.677 32.600 0.166 0.000 1.648 199 M HN 0.598 nan 8.290 nan 0.000 0.452 200 A N 3.071 126.009 122.820 0.196 0.000 2.580 200 A HA 0.084 4.404 4.320 -0.000 0.000 0.244 200 A C 0.007 177.668 177.584 0.127 0.000 1.045 200 A CA 0.553 52.696 52.037 0.175 0.000 0.761 200 A CB -0.074 19.091 19.000 0.275 0.000 0.962 200 A HN 0.901 nan 8.150 nan 0.000 0.512 201 R N 2.742 123.299 120.500 0.093 0.000 2.589 201 R HA 0.377 4.717 4.340 -0.000 0.000 0.293 201 R C -0.458 175.861 176.300 0.032 0.000 0.963 201 R CA -0.574 55.560 56.100 0.055 0.000 0.905 201 R CB 0.513 30.841 30.300 0.047 0.000 1.144 201 R HN 0.834 nan 8.270 nan 0.000 0.459 202 N N 2.289 120.995 118.700 0.010 0.000 2.708 202 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 202 N C -0.700 174.820 175.510 0.017 0.000 1.046 202 N CA 1.316 54.366 53.050 -0.001 0.000 0.715 202 N CB -0.983 37.495 38.487 -0.015 0.000 0.895 202 N HN 0.874 nan 8.380 nan 0.000 0.545 203 A N -2.494 120.254 122.820 -0.120 0.000 4.702 203 A HA -0.090 4.230 4.320 -0.000 0.000 0.142 203 A C 1.574 178.942 177.584 -0.359 0.000 1.266 203 A CA 0.673 52.609 52.037 -0.169 0.000 1.504 203 A CB -1.504 17.400 19.000 -0.160 0.000 0.638 203 A HN 0.342 nan 8.150 nan 0.000 0.628 204 S N -0.930 114.500 115.700 -0.450 0.000 2.345 204 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 204 S C 0.466 174.640 174.600 -0.711 0.000 1.031 204 S CA 1.707 59.382 58.200 -0.875 0.000 0.996 204 S CB -0.227 62.605 63.200 -0.615 0.000 0.882 204 S HN 0.735 nan 8.310 nan 0.000 0.445 205 F N 1.696 121.672 119.950 0.043 0.000 2.622 205 F HA 0.414 4.941 4.527 -0.000 0.000 0.338 205 F C -2.945 172.911 175.800 0.093 0.000 1.334 205 F CA -2.064 55.999 58.000 0.106 0.000 1.179 205 F CB 1.226 40.308 39.000 0.136 0.000 1.471 205 F HN -0.021 nan 8.300 nan 0.000 0.576 206 P HA 0.488 nan 4.420 nan 0.000 0.286 206 P C -0.473 176.975 177.300 0.247 0.000 1.261 206 P CA -0.326 62.891 63.100 0.196 0.000 0.821 206 P CB 1.963 33.745 31.700 0.137 0.000 1.013 216 P HA 0.518 nan 4.420 nan 0.000 0.283 216 P C -1.322 175.864 177.300 -0.189 0.000 1.278 216 P CA -0.244 62.503 63.100 -0.589 0.000 0.834 216 P CB 2.717 33.830 31.700 -0.978 0.000 1.150 217 E N -0.182 119.932 120.200 -0.143 0.000 2.393 217 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 217 E C -0.456 176.115 176.600 -0.048 0.000 0.918 217 E CA -0.782 55.590 56.400 -0.047 0.000 0.773 217 E CB 2.099 31.793 29.700 -0.009 0.000 1.275 217 E HN 0.348 nan 8.360 nan 0.000 0.451 274 K N 0.000 120.405 120.400 0.008 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.083 56.287 -0.340 0.000 0.838 274 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543