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 1yb6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 51.885 52.037 -0.253 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 3 F N 0.167 120.164 119.950 0.079 0.000 2.470 3 F HA 0.885 5.412 4.527 0.001 0.000 0.329 3 F C 0.777 176.678 175.800 0.169 0.000 1.072 3 F CA -0.249 57.838 58.000 0.145 0.000 0.989 3 F CB 2.047 41.052 39.000 0.008 0.000 1.193 3 F HN 1.064 nan 8.300 nan 0.000 0.481 4 A N 0.515 123.609 122.820 0.457 0.000 2.564 4 A HA 0.561 4.882 4.320 0.001 0.000 0.288 4 A C -1.825 175.702 177.584 -0.095 0.000 1.164 4 A CA -0.639 51.367 52.037 -0.052 0.000 0.712 4 A CB 1.363 20.044 19.000 -0.531 0.000 1.303 4 A HN 0.905 nan 8.150 nan 0.000 0.418 5 H N 0.325 119.220 119.070 -0.291 0.000 2.638 5 H HA 0.584 5.141 4.556 0.001 0.000 0.303 5 H C -1.606 173.548 175.328 -0.291 0.000 1.034 5 H CA -0.591 55.359 56.048 -0.164 0.000 1.225 5 H CB 0.273 30.012 29.762 -0.039 0.000 1.394 5 H HN 0.411 nan 8.280 nan 0.000 0.477 6 F N 4.311 124.352 119.950 0.151 0.000 2.404 6 F HA 0.240 4.768 4.527 0.002 0.000 0.345 6 F C -0.136 175.578 175.800 -0.144 0.000 1.110 6 F CA -0.645 57.308 58.000 -0.079 0.000 1.130 6 F CB 1.463 40.355 39.000 -0.180 0.000 1.129 6 F HN 0.234 nan 8.300 nan 0.000 0.500 7 V N 5.622 125.470 119.914 -0.109 0.000 2.313 7 V HA 0.302 4.422 4.120 0.001 0.000 0.278 7 V C -0.127 175.734 176.094 -0.388 0.000 1.017 7 V CA -0.745 61.371 62.300 -0.306 0.000 0.823 7 V CB 1.032 32.638 31.823 -0.361 0.000 1.010 7 V HN 0.509 nan 8.190 nan 0.000 0.443 8 L N 6.331 127.217 121.223 -0.562 0.000 2.290 8 L HA 0.568 4.909 4.340 0.001 0.000 0.284 8 L C -0.448 176.063 176.870 -0.599 0.000 1.078 8 L CA -0.190 54.055 54.840 -0.992 0.000 0.815 8 L CB 1.017 41.995 42.059 -1.802 0.000 1.162 8 L HN 0.478 nan 8.230 nan 0.000 0.435 9 I N 2.680 123.064 120.570 -0.310 0.000 2.382 9 I HA 0.205 4.376 4.170 0.001 0.000 0.285 9 I C 0.123 176.385 176.117 0.243 0.000 1.007 9 I CA -0.777 60.488 61.300 -0.058 0.000 1.142 9 I CB 1.135 39.046 38.000 -0.148 0.000 1.289 9 I HN 0.636 nan 8.210 nan 0.000 0.453 10 H N 2.863 122.144 119.070 0.353 0.000 2.660 10 H HA 0.391 4.948 4.556 0.001 0.000 0.374 10 H C 0.158 175.529 175.328 0.072 0.000 1.291 10 H CA -0.453 55.654 56.048 0.099 0.000 1.437 10 H CB 0.456 30.182 29.762 -0.060 0.000 1.509 10 H HN 0.440 nan 8.280 nan 0.000 0.614 11 T N -0.106 114.543 114.554 0.160 0.000 2.849 11 T HA 0.368 4.719 4.350 0.001 0.000 0.276 11 T C 0.579 175.574 174.700 0.491 0.000 0.971 11 T CA -0.584 61.654 62.100 0.229 0.000 0.949 11 T CB 0.076 68.950 68.868 0.010 0.000 1.093 11 T HN 0.659 nan 8.240 nan 0.000 0.545 12 I N -0.116 120.730 120.570 0.460 0.000 2.872 12 I HA 0.204 4.375 4.170 0.001 0.000 0.291 12 I C 0.906 177.299 176.117 0.460 0.000 1.216 12 I CA -0.663 60.884 61.300 0.412 0.000 1.424 12 I CB -0.420 37.725 38.000 0.242 0.000 1.351 12 I HN 0.856 nan 8.210 nan 0.000 0.592 13 C N 1.739 121.251 119.300 0.353 0.000 4.784 13 C HA -0.203 4.258 4.460 0.001 0.000 0.261 13 C C 0.696 175.825 174.990 0.232 0.000 1.492 13 C CA 1.220 60.409 59.018 0.286 0.000 1.622 13 C CB -3.675 24.235 27.740 0.283 0.000 1.855 13 C HN 1.003 nan 8.230 nan 0.000 0.662 14 H N -0.894 118.265 119.070 0.148 0.000 2.960 14 H HA 0.764 5.320 4.556 0.001 0.000 0.302 14 H C 0.660 175.656 175.328 -0.554 0.000 1.515 14 H CA 0.791 56.787 56.048 -0.087 0.000 1.431 14 H CB 0.761 30.337 29.762 -0.311 0.000 1.890 14 H HN 0.438 nan 8.280 nan 0.000 0.762 15 G N -1.649 106.582 108.800 -0.948 0.000 2.663 15 G HA2 0.457 4.418 3.960 0.001 0.000 0.299 15 G HA3 0.457 4.418 3.960 0.001 0.000 0.299 15 G C 0.193 174.665 174.900 -0.713 0.000 1.372 15 G CA -0.237 44.276 45.100 -0.978 0.000 0.781 15 G HN 0.674 nan 8.290 nan 0.000 0.491 16 A N -0.173 122.585 122.820 -0.104 0.000 2.032 16 A HA -0.055 4.265 4.320 0.001 0.000 0.221 16 A C 1.990 179.644 177.584 0.118 0.000 1.165 16 A CA 2.244 54.387 52.037 0.176 0.000 0.645 16 A CB -1.082 18.043 19.000 0.208 0.000 0.807 16 A HN 1.090 nan 8.150 nan 0.000 0.453 17 W N -0.867 120.491 121.300 0.097 0.000 2.341 17 W HA -0.189 4.472 4.660 0.001 0.000 0.283 17 W C 1.360 177.954 176.519 0.125 0.000 1.215 17 W CA 0.981 58.372 57.345 0.077 0.000 1.211 17 W CB -0.999 28.445 29.460 -0.027 0.000 1.131 17 W HN 0.328 nan 8.180 nan 0.000 0.552 18 I N 0.523 120.770 120.570 -0.538 0.000 2.614 18 I HA -0.130 4.040 4.170 0.001 0.000 0.258 18 I C 1.243 177.138 176.117 -0.370 0.000 1.189 18 I CA 0.852 61.827 61.300 -0.541 0.000 1.462 18 I CB -0.634 36.736 38.000 -1.051 0.000 1.092 18 I HN -0.009 nan 8.210 nan 0.000 0.442 19 W N -0.437 120.838 121.300 -0.042 0.000 3.325 19 W HA 0.150 4.812 4.660 0.002 0.000 0.370 19 W C 2.105 178.628 176.519 0.006 0.000 1.169 19 W CA 0.305 57.610 57.345 -0.066 0.000 1.874 19 W CB -0.952 28.449 29.460 -0.099 0.000 1.076 19 W HN 0.392 nan 8.180 nan 0.000 0.684 20 H N -0.837 118.344 119.070 0.184 0.000 2.518 20 H HA 0.013 4.569 4.556 0.001 0.000 0.289 20 H C 1.626 177.023 175.328 0.116 0.000 1.051 20 H CA 1.539 57.681 56.048 0.156 0.000 1.280 20 H CB 0.040 29.900 29.762 0.162 0.000 1.380 20 H HN 0.091 nan 8.280 nan 0.000 0.566 21 K N -0.244 119.939 120.400 -0.362 0.000 2.214 21 K HA 0.069 4.390 4.320 0.001 0.000 0.201 21 K C 1.864 178.422 176.600 -0.070 0.000 1.049 21 K CA 0.626 56.761 56.287 -0.253 0.000 0.978 21 K CB 0.104 32.417 32.500 -0.312 0.000 0.842 21 K HN 0.138 nan 8.250 nan 0.000 0.474 22 L N 2.414 123.632 121.223 -0.007 0.000 2.056 22 L HA -0.107 4.234 4.340 0.001 0.000 0.207 22 L C 2.238 179.108 176.870 -0.000 0.000 1.078 22 L CA 1.786 56.639 54.840 0.021 0.000 0.749 22 L CB -0.302 41.824 42.059 0.112 0.000 0.901 22 L HN 0.005 nan 8.230 nan 0.000 0.433 23 K N -0.032 120.390 120.400 0.038 0.000 2.020 23 K HA -0.143 4.178 4.320 0.001 0.000 0.212 23 K C -0.618 175.990 176.600 0.015 0.000 1.050 23 K CA 2.050 58.344 56.287 0.012 0.000 0.929 23 K CB -1.130 31.401 32.500 0.051 0.000 0.714 23 K HN 0.317 nan 8.250 nan 0.000 0.443 24 P HA -0.159 nan 4.420 nan 0.000 0.220 24 P C 1.456 178.762 177.300 0.011 0.000 1.148 24 P CA 0.907 64.018 63.100 0.019 0.000 0.803 24 P CB 0.016 31.733 31.700 0.027 0.000 0.782 25 L N -0.360 120.865 121.223 0.004 0.000 2.056 25 L HA -0.061 4.280 4.340 0.001 0.000 0.207 25 L C 2.538 179.422 176.870 0.023 0.000 1.078 25 L CA 1.544 56.387 54.840 0.004 0.000 0.749 25 L CB -1.452 40.601 42.059 -0.010 0.000 0.901 25 L HN -0.187 nan 8.230 nan 0.000 0.433 26 L N -0.789 120.444 121.223 0.017 0.000 2.083 26 L HA -0.202 4.139 4.340 0.001 0.000 0.209 26 L C 2.440 179.402 176.870 0.155 0.000 1.083 26 L CA 1.361 56.258 54.840 0.094 0.000 0.752 26 L CB -0.546 41.499 42.059 -0.023 0.000 0.899 26 L HN 0.346 nan 8.230 nan 0.000 0.433 27 E N 0.158 120.396 120.200 0.063 0.000 2.150 27 E HA -0.169 4.181 4.350 0.001 0.000 0.193 27 E C 2.202 178.779 176.600 -0.038 0.000 0.985 27 E CA 0.963 57.368 56.400 0.009 0.000 0.814 27 E CB -0.132 29.564 29.700 -0.007 0.000 0.752 27 E HN 0.484 nan 8.360 nan 0.000 0.466 28 A N 0.736 123.549 122.820 -0.011 0.000 2.172 28 A HA -0.059 4.262 4.320 0.001 0.000 0.216 28 A C 1.928 179.497 177.584 -0.025 0.000 1.154 28 A CA 0.699 52.723 52.037 -0.020 0.000 0.701 28 A CB -0.225 18.774 19.000 -0.001 0.000 0.789 28 A HN 0.147 nan 8.150 nan 0.000 0.465 29 L N -1.856 119.358 121.223 -0.015 0.000 2.567 29 L HA 0.233 4.574 4.340 0.001 0.000 0.225 29 L C 1.616 178.366 176.870 -0.201 0.000 1.119 29 L CA 0.613 55.438 54.840 -0.025 0.000 0.871 29 L CB 0.135 42.255 42.059 0.101 0.000 1.036 29 L HN 0.548 nan 8.230 nan 0.000 0.459 30 G N -1.074 107.522 108.800 -0.340 0.000 2.163 30 G HA2 -0.191 3.770 3.960 0.001 0.000 0.213 30 G HA3 -0.191 3.770 3.960 0.001 0.000 0.213 30 G C 0.180 174.554 174.900 -0.878 0.000 0.991 30 G CA -0.505 44.124 45.100 -0.785 0.000 0.653 30 G HN 0.335 nan 8.290 nan 0.000 0.518 31 H N 0.193 119.168 119.070 -0.157 0.000 2.508 31 H HA 0.498 5.055 4.556 0.001 0.000 0.358 31 H C 0.365 175.661 175.328 -0.054 0.000 1.212 31 H CA 0.168 56.212 56.048 -0.006 0.000 1.356 31 H CB 1.298 31.236 29.762 0.293 0.000 1.525 31 H HN 0.302 nan 8.280 nan 0.000 0.578 32 K N 1.215 121.673 120.400 0.096 0.000 2.156 32 K HA 0.440 4.761 4.320 0.001 0.000 0.271 32 K C -1.314 175.319 176.600 0.055 0.000 0.995 32 K CA -0.540 55.704 56.287 -0.072 0.000 0.890 32 K CB 0.776 33.081 32.500 -0.326 0.000 1.073 32 K HN 0.246 nan 8.250 nan 0.000 0.454 33 V N 2.769 122.700 119.914 0.029 0.000 2.638 33 V HA 0.336 4.456 4.120 0.001 0.000 0.306 33 V C -0.824 175.294 176.094 0.041 0.000 1.052 33 V CA -0.843 61.513 62.300 0.093 0.000 0.885 33 V CB 2.106 33.955 31.823 0.044 0.000 0.999 33 V HN 0.858 nan 8.190 nan 0.000 0.424 34 T N 3.823 118.397 114.554 0.033 0.000 2.809 34 T HA 0.691 5.042 4.350 0.001 0.000 0.284 34 T C -0.175 174.383 174.700 -0.237 0.000 0.992 34 T CA -0.281 61.760 62.100 -0.099 0.000 0.957 34 T CB 1.486 70.208 68.868 -0.243 0.000 0.942 34 T HN 0.934 nan 8.240 nan 0.000 0.439 35 A N 4.736 127.458 122.820 -0.164 0.000 2.293 35 A HA 0.733 5.053 4.320 0.001 0.000 0.312 35 A C -0.227 177.324 177.584 -0.055 0.000 1.309 35 A CA -0.621 51.330 52.037 -0.144 0.000 0.839 35 A CB 0.147 19.141 19.000 -0.010 0.000 1.155 35 A HN 0.829 nan 8.150 nan 0.000 0.501 36 L N 1.350 122.519 121.223 -0.090 0.000 2.399 36 L HA 0.422 4.763 4.340 0.001 0.000 0.265 36 L C -0.375 176.587 176.870 0.153 0.000 1.089 36 L CA -0.841 53.983 54.840 -0.027 0.000 0.802 36 L CB 1.000 42.977 42.059 -0.137 0.000 1.180 36 L HN 0.498 nan 8.230 nan 0.000 0.454 37 D N 1.966 122.459 120.400 0.155 0.000 2.303 37 D HA 0.442 5.083 4.640 0.001 0.000 0.236 37 D C -0.049 176.395 176.300 0.240 0.000 1.068 37 D CA -0.251 53.903 54.000 0.256 0.000 0.830 37 D CB 1.599 42.497 40.800 0.163 0.000 1.109 37 D HN 0.238 nan 8.370 nan 0.000 0.496 38 L N 0.998 122.459 121.223 0.397 0.000 2.482 38 L HA 0.381 4.722 4.340 0.001 0.000 0.242 38 L C 1.098 178.071 176.870 0.172 0.000 1.210 38 L CA -0.854 54.022 54.840 0.059 0.000 0.819 38 L CB 0.227 42.060 42.059 -0.376 0.000 1.203 38 L HN 0.323 nan 8.230 nan 0.000 0.495 39 A N 0.746 123.645 122.820 0.132 0.000 2.540 39 A HA 0.347 4.668 4.320 0.001 0.000 0.239 39 A C 1.021 178.802 177.584 0.328 0.000 1.061 39 A CA 0.334 52.507 52.037 0.226 0.000 0.758 39 A CB -0.283 18.850 19.000 0.222 0.000 0.991 39 A HN 1.311 nan 8.150 nan 0.000 0.502 40 A N 2.132 125.085 122.820 0.222 0.000 2.798 40 A HA -0.072 4.249 4.320 0.001 0.000 0.282 40 A C 0.638 178.351 177.584 0.215 0.000 1.464 40 A CA 1.268 53.419 52.037 0.190 0.000 0.844 40 A CB -2.317 16.789 19.000 0.177 0.000 1.006 40 A HN 1.613 nan 8.150 nan 0.000 0.577 41 S N -1.786 114.056 115.700 0.238 0.000 2.568 41 S HA 0.809 5.279 4.470 0.001 0.000 0.293 41 S C 1.178 175.861 174.600 0.138 0.000 1.089 41 S CA 0.210 58.538 58.200 0.213 0.000 0.945 41 S CB 1.748 65.148 63.200 0.334 0.000 1.077 41 S HN 2.346 nan 8.310 nan 0.000 0.485 42 G N 0.994 109.872 108.800 0.130 0.000 2.629 42 G HA2 -0.306 3.655 3.960 0.001 0.000 0.313 42 G HA3 -0.306 3.655 3.960 0.001 0.000 0.313 42 G C 0.725 175.702 174.900 0.128 0.000 1.217 42 G CA 0.660 45.876 45.100 0.194 0.000 0.994 42 G HN 1.735 nan 8.290 nan 0.000 0.549 43 V N -0.769 119.212 119.914 0.113 0.000 3.249 43 V HA 0.502 4.623 4.120 0.001 0.000 0.338 43 V C 0.544 176.682 176.094 0.073 0.000 1.363 43 V CA 0.829 63.173 62.300 0.073 0.000 1.205 43 V CB -0.061 31.797 31.823 0.058 0.000 1.164 43 V HN 0.682 nan 8.190 nan 0.000 0.458 44 D N 2.585 123.041 120.400 0.093 0.000 2.424 44 D HA 0.186 4.827 4.640 0.001 0.000 0.244 44 D C -0.588 175.757 176.300 0.074 0.000 1.134 44 D CA -1.156 52.899 54.000 0.092 0.000 0.881 44 D CB 1.445 42.318 40.800 0.121 0.000 1.191 44 D HN 0.211 nan 8.370 nan 0.000 0.445 45 P HA -0.082 nan 4.420 nan 0.000 0.226 45 P C -0.090 177.238 177.300 0.047 0.000 1.153 45 P CA 0.591 63.719 63.100 0.047 0.000 0.777 45 P CB 0.360 32.084 31.700 0.040 0.000 0.794 46 R N 0.151 120.688 120.500 0.063 0.000 2.615 46 R HA 0.274 4.615 4.340 0.001 0.000 0.270 46 R C 0.674 177.008 176.300 0.057 0.000 1.081 46 R CA -0.341 55.796 56.100 0.062 0.000 1.154 46 R CB 0.354 30.703 30.300 0.083 0.000 1.063 46 R HN 0.087 nan 8.270 nan 0.000 0.519 47 Q N 1.288 121.107 119.800 0.033 0.000 2.257 47 Q HA 0.121 4.462 4.340 0.001 0.000 0.262 47 Q C 0.885 176.886 176.000 0.002 0.000 0.997 47 Q CA -0.502 55.305 55.803 0.007 0.000 0.873 47 Q CB 1.677 30.396 28.738 -0.031 0.000 1.312 47 Q HN 0.504 nan 8.270 nan 0.000 0.450 48 I N 1.797 122.362 120.570 -0.009 0.000 2.335 48 I HA -0.277 3.894 4.170 0.001 0.000 0.251 48 I C 1.227 177.196 176.117 -0.247 0.000 1.129 48 I CA 1.597 62.887 61.300 -0.016 0.000 1.402 48 I CB 0.121 38.139 38.000 0.030 0.000 1.069 48 I HN 0.624 nan 8.210 nan 0.000 0.424 49 E N 0.344 120.273 120.200 -0.451 0.000 2.401 49 E HA -0.184 4.167 4.350 0.001 0.000 0.199 49 E C 1.783 178.279 176.600 -0.173 0.000 1.023 49 E CA 0.850 56.802 56.400 -0.747 0.000 0.859 49 E CB -0.185 29.266 29.700 -0.415 0.000 0.780 49 E HN 0.605 nan 8.360 nan 0.000 0.523 50 E N -0.184 119.997 120.200 -0.033 0.000 2.442 50 E HA 0.023 4.374 4.350 0.001 0.000 0.195 50 E C -0.071 176.614 176.600 0.143 0.000 1.030 50 E CA 0.042 56.485 56.400 0.070 0.000 0.869 50 E CB 0.465 30.198 29.700 0.056 0.000 0.857 50 E HN 0.151 nan 8.360 nan 0.000 0.505 51 I N 0.644 121.340 120.570 0.209 0.000 2.336 51 I HA 0.178 4.349 4.170 0.001 0.000 0.292 51 I C 1.171 177.521 176.117 0.389 0.000 0.991 51 I CA -0.113 61.344 61.300 0.261 0.000 1.227 51 I CB 1.200 39.389 38.000 0.315 0.000 1.366 51 I HN -0.071 nan 8.210 nan 0.000 0.466 52 G N 3.942 112.851 108.800 0.181 0.000 3.159 52 G HA2 0.286 4.247 3.960 0.001 0.000 0.232 52 G HA3 0.286 4.247 3.960 0.001 0.000 0.232 52 G C 0.252 175.135 174.900 -0.028 0.000 1.116 52 G CA 0.315 45.520 45.100 0.175 0.000 0.767 52 G HN 0.675 nan 8.290 nan 0.000 0.547 53 S N -2.006 113.416 115.700 -0.464 0.000 2.615 53 S HA 0.421 4.892 4.470 0.001 0.000 0.268 53 S C -0.008 174.008 174.600 -0.972 0.000 1.146 53 S CA -0.608 57.233 58.200 -0.598 0.000 0.818 53 S CB 0.583 63.695 63.200 -0.147 0.000 1.111 53 S HN -0.107 nan 8.310 nan 0.000 0.465 54 F N 1.451 121.050 119.950 -0.585 0.000 2.293 54 F HA 0.067 4.595 4.527 0.001 0.000 0.300 54 F C 1.581 177.385 175.800 0.007 0.000 1.086 54 F CA 1.668 59.580 58.000 -0.147 0.000 1.375 54 F CB -0.335 38.766 39.000 0.168 0.000 1.045 54 F HN 0.744 nan 8.300 nan 0.000 0.516 55 D N -0.534 119.956 120.400 0.149 0.000 2.117 55 D HA -0.182 4.459 4.640 0.001 0.000 0.198 55 D C 2.131 178.469 176.300 0.063 0.000 0.982 55 D CA 1.311 55.390 54.000 0.130 0.000 0.828 55 D CB -0.209 40.649 40.800 0.097 0.000 0.967 55 D HN 0.342 nan 8.370 nan 0.000 0.464 56 E N -0.723 119.473 120.200 -0.006 0.000 2.106 56 E HA -0.217 4.134 4.350 0.001 0.000 0.192 56 E C 1.764 178.392 176.600 0.047 0.000 0.984 56 E CA 0.503 56.909 56.400 0.010 0.000 0.806 56 E CB -0.073 29.620 29.700 -0.012 0.000 0.750 56 E HN 0.346 nan 8.360 nan 0.000 0.458 57 Y N 0.978 121.181 120.300 -0.163 0.000 2.274 57 Y HA -0.120 4.431 4.550 0.002 0.000 0.290 57 Y C 1.938 177.827 175.900 -0.019 0.000 1.145 57 Y CA 1.666 59.700 58.100 -0.111 0.000 1.203 57 Y CB -0.248 38.038 38.460 -0.290 0.000 0.984 57 Y HN -0.054 nan 8.280 nan 0.000 0.533 58 S N 0.754 116.394 115.700 -0.099 0.000 2.603 58 S HA -0.091 4.379 4.470 0.001 0.000 0.220 58 S C 1.758 176.335 174.600 -0.039 0.000 0.967 58 S CA 0.508 58.634 58.200 -0.123 0.000 0.920 58 S CB -0.292 62.934 63.200 0.043 0.000 0.773 58 S HN 0.534 nan 8.310 nan 0.000 0.529 59 E N 2.445 122.646 120.200 0.002 0.000 2.086 59 E HA -0.198 4.152 4.350 0.001 0.000 0.205 59 E C -1.133 175.491 176.600 0.040 0.000 1.027 59 E CA 1.919 58.344 56.400 0.041 0.000 0.830 59 E CB -1.217 28.515 29.700 0.053 0.000 0.751 59 E HN 0.322 nan 8.360 nan 0.000 0.456 60 P HA -0.143 nan 4.420 nan 0.000 0.216 60 P C 1.687 179.013 177.300 0.044 0.000 1.150 60 P CA 1.074 64.194 63.100 0.034 0.000 0.837 60 P CB -0.191 31.520 31.700 0.019 0.000 0.786 61 L N -1.109 120.114 121.223 -0.000 0.000 2.072 61 L HA -0.093 4.248 4.340 0.001 0.000 0.205 61 L C 2.101 179.020 176.870 0.083 0.000 1.079 61 L CA 1.734 56.584 54.840 0.016 0.000 0.752 61 L CB -1.297 40.736 42.059 -0.043 0.000 0.906 61 L HN -0.127 nan 8.230 nan 0.000 0.436 62 L N -1.136 120.144 121.223 0.095 0.000 2.046 62 L HA -0.184 4.157 4.340 0.001 0.000 0.208 62 L C 2.338 179.241 176.870 0.055 0.000 1.077 62 L CA 1.673 56.610 54.840 0.162 0.000 0.747 62 L CB -1.148 41.049 42.059 0.231 0.000 0.896 62 L HN 0.256 nan 8.230 nan 0.000 0.432 63 T N -0.215 114.379 114.554 0.067 0.000 2.788 63 T HA -0.203 4.147 4.350 0.001 0.000 0.268 63 T C 1.591 176.283 174.700 -0.015 0.000 1.044 63 T CA 1.373 63.494 62.100 0.035 0.000 1.139 63 T CB -0.321 68.584 68.868 0.062 0.000 0.867 63 T HN 0.253 nan 8.240 nan 0.000 0.454 64 F N 1.712 121.598 119.950 -0.107 0.000 2.102 64 F HA 0.009 4.538 4.527 0.003 0.000 0.298 64 F C 1.857 177.528 175.800 -0.216 0.000 1.105 64 F CA 1.118 59.044 58.000 -0.124 0.000 1.239 64 F CB -0.442 38.495 39.000 -0.105 0.000 0.991 64 F HN 0.037 nan 8.300 nan 0.000 0.474 65 L N 0.257 121.288 121.223 -0.320 0.000 2.083 65 L HA -0.203 4.138 4.340 0.001 0.000 0.209 65 L C 2.530 178.903 176.870 -0.829 0.000 1.083 65 L CA 1.834 56.297 54.840 -0.628 0.000 0.752 65 L CB -0.912 40.735 42.059 -0.688 0.000 0.899 65 L HN 0.286 nan 8.230 nan 0.000 0.433 66 E N 0.785 120.526 120.200 -0.765 0.000 2.118 66 E HA -0.247 4.104 4.350 0.001 0.000 0.195 66 E C 2.062 178.501 176.600 -0.269 0.000 0.992 66 E CA 1.222 57.369 56.400 -0.422 0.000 0.804 66 E CB 0.018 29.649 29.700 -0.115 0.000 0.741 66 E HN 0.467 nan 8.360 nan 0.000 0.458 67 A N 0.740 123.372 122.820 -0.313 0.000 2.206 67 A HA 0.090 4.411 4.320 0.001 0.000 0.211 67 A C 0.971 178.377 177.584 -0.297 0.000 1.158 67 A CA 0.009 51.890 52.037 -0.260 0.000 0.761 67 A CB -0.249 18.605 19.000 -0.242 0.000 0.801 67 A HN 0.201 nan 8.150 nan 0.000 0.473 68 L N 1.280 122.272 121.223 -0.386 0.000 2.410 68 L HA 0.198 4.538 4.340 0.001 0.000 0.273 68 L C -2.260 174.511 176.870 -0.164 0.000 1.144 68 L CA -1.802 52.856 54.840 -0.303 0.000 0.863 68 L CB 0.636 42.495 42.059 -0.333 0.000 1.140 68 L HN 0.056 nan 8.230 nan 0.000 0.463 69 P HA 0.103 nan 4.420 nan 0.000 0.269 69 P C -2.426 174.846 177.300 -0.045 0.000 1.215 69 P CA -0.955 62.107 63.100 -0.062 0.000 0.780 69 P CB -0.047 31.627 31.700 -0.044 0.000 0.898 70 P HA 0.032 nan 4.420 nan 0.000 0.264 70 P C 1.005 178.300 177.300 -0.008 0.000 1.183 70 P CA 1.465 64.558 63.100 -0.010 0.000 0.763 70 P CB 0.024 31.723 31.700 -0.002 0.000 0.807 71 G N 1.838 110.636 108.800 -0.003 0.000 2.258 71 G HA2 -0.230 3.730 3.960 0.001 0.000 0.233 71 G HA3 -0.230 3.730 3.960 0.001 0.000 0.233 71 G C 0.028 174.927 174.900 -0.001 0.000 1.006 71 G CA -0.355 44.745 45.100 0.001 0.000 0.620 71 G HN 0.565 nan 8.290 nan 0.000 0.511 72 E N 1.467 121.660 120.200 -0.012 0.000 2.223 72 E HA 0.474 4.825 4.350 0.001 0.000 0.282 72 E C 0.048 176.634 176.600 -0.023 0.000 1.046 72 E CA 0.120 56.514 56.400 -0.009 0.000 0.857 72 E CB 0.668 30.359 29.700 -0.014 0.000 1.055 72 E HN 0.386 nan 8.360 nan 0.000 0.409 73 K N 1.406 121.799 120.400 -0.012 0.000 2.267 73 K HA 0.556 4.877 4.320 0.001 0.000 0.246 73 K C -0.588 175.979 176.600 -0.054 0.000 0.954 73 K CA -0.859 55.411 56.287 -0.029 0.000 0.824 73 K CB 1.964 34.458 32.500 -0.011 0.000 1.167 73 K HN 0.299 nan 8.250 nan 0.000 0.431 74 V N -1.552 118.307 119.914 -0.092 0.000 3.102 74 V HA 0.621 4.741 4.120 0.001 0.000 0.312 74 V C -0.681 175.326 176.094 -0.144 0.000 1.135 74 V CA -1.089 61.116 62.300 -0.160 0.000 1.022 74 V CB 1.620 33.298 31.823 -0.241 0.000 1.056 74 V HN 0.654 nan 8.190 nan 0.000 0.436 75 I N 2.662 123.111 120.570 -0.203 0.000 2.355 75 I HA 0.411 4.581 4.170 0.001 0.000 0.288 75 I C -0.437 175.635 176.117 -0.075 0.000 0.999 75 I CA -0.427 60.794 61.300 -0.133 0.000 1.163 75 I CB 1.507 39.395 38.000 -0.186 0.000 1.316 75 I HN 0.460 nan 8.210 nan 0.000 0.454 76 L N 6.972 128.138 121.223 -0.095 0.000 2.349 76 L HA 0.471 4.812 4.340 0.001 0.000 0.275 76 L C -0.459 176.306 176.870 -0.174 0.000 1.115 76 L CA -0.693 54.060 54.840 -0.145 0.000 0.820 76 L CB 1.274 43.240 42.059 -0.154 0.000 1.135 76 L HN 0.288 nan 8.230 nan 0.000 0.445 77 V N 1.974 121.745 119.914 -0.238 0.000 2.447 77 V HA 0.571 4.691 4.120 0.001 0.000 0.292 77 V C 0.305 176.243 176.094 -0.259 0.000 1.021 77 V CA -0.499 61.640 62.300 -0.269 0.000 0.850 77 V CB 1.494 33.091 31.823 -0.376 0.000 1.005 77 V HN 0.890 nan 8.190 nan 0.000 0.426 78 G N 3.590 112.281 108.800 -0.181 0.000 2.470 78 G HA2 0.727 4.687 3.960 0.001 0.000 0.320 78 G HA3 0.727 4.687 3.960 0.001 0.000 0.320 78 G C -0.718 174.227 174.900 0.076 0.000 1.245 78 G CA -0.543 44.529 45.100 -0.046 0.000 0.935 78 G HN 0.803 nan 8.290 nan 0.000 0.476 79 E N 1.568 121.837 120.200 0.115 0.000 2.204 79 E HA 0.650 5.001 4.350 0.001 0.000 0.276 79 E C 0.806 177.397 176.600 -0.015 0.000 0.974 79 E CA -0.119 56.273 56.400 -0.013 0.000 0.815 79 E CB 1.872 31.346 29.700 -0.377 0.000 1.119 79 E HN 0.481 nan 8.360 nan 0.000 0.393 80 S N 1.671 117.334 115.700 -0.063 0.000 4.155 80 S HA -0.365 4.106 4.470 0.001 0.000 0.542 80 S C 1.196 175.989 174.600 0.322 0.000 1.863 80 S CA 1.538 59.705 58.200 -0.055 0.000 4.239 80 S CB -1.582 61.537 63.200 -0.136 0.000 0.331 80 S HN 0.843 nan 8.310 nan 0.000 0.461 81 C N 2.780 122.294 119.300 0.357 0.000 2.562 81 C HA 0.338 4.799 4.460 0.001 0.000 0.266 81 C C 2.612 177.854 174.990 0.421 0.000 1.382 81 C CA 0.309 59.612 59.018 0.475 0.000 1.742 81 C CB -1.782 26.312 27.740 0.591 0.000 1.812 81 C HN 0.871 nan 8.230 nan 0.000 0.559 82 G N 1.210 110.184 108.800 0.291 0.000 2.479 82 G HA2 -0.060 3.901 3.960 0.001 0.000 0.220 82 G HA3 -0.060 3.901 3.960 0.001 0.000 0.220 82 G C 1.736 176.721 174.900 0.142 0.000 1.115 82 G CA 1.067 46.282 45.100 0.192 0.000 0.757 82 G HN 0.559 nan 8.290 nan 0.000 0.560 83 G N 0.804 109.735 108.800 0.218 0.000 2.450 83 G HA2 -0.153 3.808 3.960 0.001 0.000 0.220 83 G HA3 -0.153 3.808 3.960 0.001 0.000 0.220 83 G C 1.725 176.686 174.900 0.102 0.000 1.130 83 G CA 0.649 45.914 45.100 0.275 0.000 0.760 83 G HN 0.457 nan 8.290 nan 0.000 0.557 84 L N 0.041 121.281 121.223 0.028 0.000 2.109 84 L HA -0.018 4.322 4.340 0.001 0.000 0.207 84 L C 2.647 179.454 176.870 -0.105 0.000 1.086 84 L CA 1.025 55.740 54.840 -0.207 0.000 0.760 84 L CB -0.331 41.347 42.059 -0.635 0.000 0.910 84 L HN 0.200 nan 8.230 nan 0.000 0.437 85 N N 0.027 118.798 118.700 0.118 0.000 2.188 85 N HA -0.137 4.603 4.740 0.001 0.000 0.184 85 N C 1.849 177.351 175.510 -0.014 0.000 1.018 85 N CA 1.060 54.186 53.050 0.127 0.000 0.858 85 N CB -0.084 38.455 38.487 0.088 0.000 0.989 85 N HN 0.244 nan 8.380 nan 0.000 0.426 86 I N 0.783 121.310 120.570 -0.072 0.000 2.179 86 I HA -0.257 3.914 4.170 0.001 0.000 0.242 86 I C 2.383 178.415 176.117 -0.141 0.000 1.088 86 I CA 0.916 62.159 61.300 -0.095 0.000 1.357 86 I CB -0.353 37.555 38.000 -0.155 0.000 1.051 86 I HN 0.187 nan 8.210 nan 0.000 0.409 87 A N 1.036 123.582 122.820 -0.458 0.000 1.877 87 A HA -0.187 4.133 4.320 0.001 0.000 0.216 87 A C 2.285 179.531 177.584 -0.563 0.000 1.186 87 A CA 1.543 52.918 52.037 -1.104 0.000 0.620 87 A CB -0.842 16.703 19.000 -2.426 0.000 0.822 87 A HN 0.377 nan 8.150 nan 0.000 0.443 88 I N -0.285 120.132 120.570 -0.256 0.000 2.179 88 I HA -0.295 3.876 4.170 0.001 0.000 0.242 88 I C 2.967 179.141 176.117 0.093 0.000 1.088 88 I CA 1.140 62.502 61.300 0.103 0.000 1.357 88 I CB -0.323 37.791 38.000 0.190 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.409 89 A N 0.602 123.466 122.820 0.074 0.000 1.933 89 A HA -0.121 4.199 4.320 0.001 0.000 0.218 89 A C 2.507 180.187 177.584 0.160 0.000 1.175 89 A CA 1.700 53.827 52.037 0.150 0.000 0.628 89 A CB -0.776 18.297 19.000 0.121 0.000 0.814 89 A HN 0.433 nan 8.150 nan 0.000 0.444 90 A N -0.466 122.427 122.820 0.121 0.000 2.015 90 A HA -0.121 4.199 4.320 0.001 0.000 0.219 90 A C 1.545 179.216 177.584 0.145 0.000 1.163 90 A CA 1.706 53.841 52.037 0.163 0.000 0.646 90 A CB -0.399 18.762 19.000 0.268 0.000 0.806 90 A HN 0.391 nan 8.150 nan 0.000 0.448 91 D N -1.004 119.475 120.400 0.133 0.000 2.349 91 D HA 0.040 4.680 4.640 0.001 0.000 0.224 91 D C 1.494 177.799 176.300 0.009 0.000 1.029 91 D CA 0.594 54.665 54.000 0.118 0.000 0.879 91 D CB 0.289 41.202 40.800 0.189 0.000 0.906 91 D HN 0.270 nan 8.370 nan 0.000 0.528 92 K N -0.810 119.546 120.400 -0.072 0.000 2.462 92 K HA 0.105 4.426 4.320 0.001 0.000 0.201 92 K C 0.015 176.232 176.600 -0.639 0.000 1.268 92 K CA 0.300 56.364 56.287 -0.372 0.000 0.933 92 K CB 0.903 33.119 32.500 -0.473 0.000 1.162 92 K HN 0.116 nan 8.250 nan 0.000 0.527 93 Y N -0.226 120.101 120.300 0.044 0.000 2.658 93 Y HA 0.134 4.684 4.550 0.000 0.000 0.273 93 Y C 1.361 177.278 175.900 0.028 0.000 0.992 93 Y CA -1.139 56.977 58.100 0.027 0.000 1.105 93 Y CB -0.152 38.316 38.460 0.014 0.000 1.188 93 Y HN 0.003 nan 8.280 nan 0.000 0.616 94 C N 1.222 120.593 119.300 0.118 0.000 2.391 94 C HA -0.220 4.240 4.460 0.001 0.000 0.276 94 C C 2.791 177.829 174.990 0.081 0.000 1.217 94 C CA 2.402 61.478 59.018 0.096 0.000 1.766 94 C CB -0.597 27.186 27.740 0.072 0.000 2.046 94 C HN 0.776 nan 8.230 nan 0.000 0.475 95 E N 0.661 120.909 120.200 0.080 0.000 2.338 95 E HA -0.184 4.166 4.350 0.001 0.000 0.197 95 E C 1.461 178.095 176.600 0.055 0.000 1.007 95 E CA 1.252 57.689 56.400 0.061 0.000 0.849 95 E CB -0.572 29.161 29.700 0.055 0.000 0.774 95 E HN 0.711 nan 8.360 nan 0.000 0.506 96 K N 0.501 120.945 120.400 0.074 0.000 2.374 96 K HA 0.312 4.633 4.320 0.001 0.000 0.196 96 K C 0.297 176.903 176.600 0.010 0.000 1.023 96 K CA -0.040 56.266 56.287 0.031 0.000 1.103 96 K CB 0.637 33.144 32.500 0.012 0.000 0.848 96 K HN 0.125 nan 8.250 nan 0.000 0.528 97 I N 0.996 121.583 120.570 0.028 0.000 2.328 97 I HA 0.142 4.313 4.170 0.001 0.000 0.287 97 I C 0.972 177.088 176.117 -0.001 0.000 1.012 97 I CA -0.399 60.905 61.300 0.007 0.000 1.195 97 I CB 1.736 39.753 38.000 0.029 0.000 1.350 97 I HN -0.007 nan 8.210 nan 0.000 0.464 98 A N 5.304 128.115 122.820 -0.015 0.000 1.929 98 A HA 0.512 4.833 4.320 0.001 0.000 0.216 98 A C 1.035 178.610 177.584 -0.015 0.000 1.176 98 A CA 1.310 53.350 52.037 0.006 0.000 0.628 98 A CB 0.055 19.061 19.000 0.009 0.000 0.816 98 A HN 0.813 nan 8.150 nan 0.000 0.444 99 A N -2.815 119.973 122.820 -0.052 0.000 2.567 99 A HA 0.658 4.979 4.320 0.001 0.000 0.291 99 A C -0.878 176.659 177.584 -0.078 0.000 1.048 99 A CA 0.023 51.988 52.037 -0.120 0.000 0.661 99 A CB -0.059 18.816 19.000 -0.207 0.000 1.288 99 A HN 1.626 nan 8.150 nan 0.000 0.424 100 A N 0.319 123.098 122.820 -0.069 0.000 2.343 100 A HA 0.707 5.028 4.320 0.001 0.000 0.308 100 A C -0.979 176.544 177.584 -0.102 0.000 1.092 100 A CA -0.475 51.489 52.037 -0.122 0.000 0.751 100 A CB 1.222 20.151 19.000 -0.119 0.000 1.203 100 A HN 1.588 nan 8.150 nan 0.000 0.452 101 V N 2.723 122.529 119.914 -0.181 0.000 2.398 101 V HA 0.454 4.575 4.120 0.001 0.000 0.286 101 V C -1.021 174.952 176.094 -0.202 0.000 1.026 101 V CA -0.249 62.027 62.300 -0.041 0.000 0.868 101 V CB 0.837 32.666 31.823 0.009 0.000 0.982 101 V HN 0.692 nan 8.190 nan 0.000 0.443 102 F N 3.677 123.659 119.950 0.053 0.000 2.415 102 F HA 0.422 4.950 4.527 0.001 0.000 0.348 102 F C 0.473 176.243 175.800 -0.051 0.000 1.119 102 F CA -0.418 57.587 58.000 0.008 0.000 1.069 102 F CB 0.839 39.831 39.000 -0.014 0.000 1.124 102 F HN 0.500 nan 8.300 nan 0.000 0.472 103 H N 5.440 124.514 119.070 0.007 0.000 2.691 103 H HA 0.216 4.773 4.556 0.001 0.000 0.281 103 H C -0.107 175.153 175.328 -0.113 0.000 1.121 103 H CA -0.406 55.614 56.048 -0.048 0.000 1.254 103 H CB 0.162 29.930 29.762 0.010 0.000 1.390 103 H HN 0.664 nan 8.280 nan 0.000 0.491 104 N N 2.470 121.093 118.700 -0.129 0.000 2.707 104 N HA -0.227 4.513 4.740 0.001 0.000 0.253 104 N C -0.569 174.987 175.510 0.076 0.000 0.998 104 N CA 1.190 54.229 53.050 -0.019 0.000 0.751 104 N CB -0.783 37.583 38.487 -0.201 0.000 0.920 104 N HN 0.576 nan 8.380 nan 0.000 0.539 105 S N -1.101 114.722 115.700 0.206 0.000 2.607 105 S HA 0.675 5.146 4.470 0.001 0.000 0.303 105 S C 0.471 175.467 174.600 0.660 0.000 1.086 105 S CA -0.530 57.934 58.200 0.440 0.000 0.995 105 S CB 1.755 65.188 63.200 0.387 0.000 1.084 105 S HN 0.262 nan 8.310 nan 0.000 0.507 106 V N 2.206 122.558 119.914 0.730 0.000 2.843 106 V HA 0.504 4.625 4.120 0.001 0.000 0.305 106 V C -0.210 176.144 176.094 0.434 0.000 1.065 106 V CA -0.379 62.268 62.300 0.578 0.000 1.116 106 V CB 0.439 32.552 31.823 0.483 0.000 0.968 106 V HN 0.711 nan 8.190 nan 0.000 0.487 107 L N 6.373 127.753 121.223 0.261 0.000 2.433 107 L HA 0.673 5.014 4.340 0.001 0.000 0.256 107 L C -2.469 174.458 176.870 0.095 0.000 1.063 107 L CA -1.807 53.075 54.840 0.071 0.000 0.922 107 L CB 0.901 42.926 42.059 -0.058 0.000 1.238 107 L HN 0.561 nan 8.230 nan 0.000 0.466 108 P HA 0.246 nan 4.420 nan 0.000 0.271 108 P C -1.268 176.012 177.300 -0.033 0.000 1.233 108 P CA -0.035 63.100 63.100 0.059 0.000 0.789 108 P CB 0.626 32.257 31.700 -0.115 0.000 0.951 109 D N -1.939 118.386 120.400 -0.124 0.000 2.758 109 D HA 0.333 4.974 4.640 0.001 0.000 0.262 109 D C 0.356 176.576 176.300 -0.133 0.000 1.113 109 D CA -0.428 53.207 54.000 -0.609 0.000 1.114 109 D CB -0.265 40.133 40.800 -0.668 0.000 1.363 109 D HN 0.341 nan 8.370 nan 0.000 0.617 110 T N -4.148 110.308 114.554 -0.162 0.000 3.003 110 T HA 0.172 4.523 4.350 0.001 0.000 0.261 110 T C 0.758 175.508 174.700 0.084 0.000 1.003 110 T CA -0.173 61.982 62.100 0.092 0.000 0.917 110 T CB 0.127 69.096 68.868 0.168 0.000 1.084 110 T HN 0.267 nan 8.240 nan 0.000 0.522 111 E N 1.089 121.243 120.200 -0.077 0.000 2.250 111 E HA 0.134 4.485 4.350 0.001 0.000 0.192 111 E C 0.013 176.395 176.600 -0.364 0.000 0.986 111 E CA 0.694 56.975 56.400 -0.198 0.000 0.849 111 E CB 0.150 29.627 29.700 -0.371 0.000 0.797 111 E HN 0.715 nan 8.360 nan 0.000 0.482 112 H N -1.313 117.569 119.070 -0.314 0.000 2.754 112 H HA 0.251 4.807 4.556 0.001 0.000 0.352 112 H C -0.119 174.524 175.328 -1.140 0.000 1.213 112 H CA -0.930 54.766 56.048 -0.587 0.000 1.244 112 H CB 1.008 30.163 29.762 -1.011 0.000 1.843 112 H HN -0.009 nan 8.280 nan 0.000 0.587 113 C N 2.388 121.144 119.300 -0.907 0.000 2.665 113 C HA 0.027 4.488 4.460 0.001 0.000 0.416 113 C C -0.900 173.794 174.990 -0.493 0.000 1.305 113 C CA -0.998 57.448 59.018 -0.953 0.000 1.903 113 C CB 0.046 27.626 27.740 -0.266 0.000 2.704 113 C HN 0.684 nan 8.230 nan 0.000 0.629 114 P HA -0.118 nan 4.420 nan 0.000 0.218 114 P C 1.491 178.774 177.300 -0.029 0.000 1.146 114 P CA 2.296 65.223 63.100 -0.289 0.000 0.813 114 P CB -0.038 31.347 31.700 -0.525 0.000 0.778 115 S N -3.132 112.556 115.700 -0.020 0.000 2.558 115 S HA -0.091 4.379 4.470 0.001 0.000 0.217 115 S C 1.798 176.462 174.600 0.105 0.000 0.975 115 S CA -0.231 57.999 58.200 0.050 0.000 0.912 115 S CB -1.347 61.876 63.200 0.038 0.000 0.776 115 S HN 0.024 nan 8.310 nan 0.000 0.526 116 Y N 3.724 124.015 120.300 -0.016 0.000 2.029 116 Y HA -0.328 4.223 4.550 0.001 0.000 0.269 116 Y C 2.462 178.433 175.900 0.119 0.000 1.201 116 Y CA 2.403 60.517 58.100 0.024 0.000 1.115 116 Y CB -0.913 37.545 38.460 -0.003 0.000 0.945 116 Y HN 0.276 nan 8.280 nan 0.000 0.497 117 V N -2.761 117.257 119.914 0.173 0.000 2.809 117 V HA -0.132 3.989 4.120 0.001 0.000 0.256 117 V C 2.031 178.218 176.094 0.156 0.000 1.080 117 V CA 1.518 63.959 62.300 0.235 0.000 1.102 117 V CB -1.252 30.801 31.823 0.384 0.000 0.705 117 V HN 0.262 nan 8.190 nan 0.000 0.475 118 V N 1.168 121.137 119.914 0.091 0.000 2.379 118 V HA -0.144 3.977 4.120 0.001 0.000 0.245 118 V C 2.555 178.614 176.094 -0.059 0.000 1.044 118 V CA 2.269 64.592 62.300 0.037 0.000 1.036 118 V CB -0.776 31.097 31.823 0.082 0.000 0.664 118 V HN 0.516 nan 8.190 nan 0.000 0.453 119 D N 0.211 120.566 120.400 -0.075 0.000 2.144 119 D HA -0.189 4.451 4.640 0.001 0.000 0.199 119 D C 2.136 178.303 176.300 -0.221 0.000 0.984 119 D CA 1.338 55.264 54.000 -0.122 0.000 0.834 119 D CB -0.121 40.623 40.800 -0.094 0.000 0.955 119 D HN 0.309 nan 8.370 nan 0.000 0.465 120 K N 0.979 121.181 120.400 -0.330 0.000 2.057 120 K HA -0.098 4.223 4.320 0.001 0.000 0.206 120 K C 2.001 178.341 176.600 -0.433 0.000 1.050 120 K CA 0.464 56.447 56.287 -0.506 0.000 0.935 120 K CB -0.624 31.298 32.500 -0.963 0.000 0.715 120 K HN 0.052 nan 8.250 nan 0.000 0.439 121 L N 0.275 121.204 121.223 -0.490 0.000 2.042 121 L HA -0.118 4.223 4.340 0.001 0.000 0.210 121 L C 1.849 178.523 176.870 -0.327 0.000 1.076 121 L CA 1.838 56.178 54.840 -0.834 0.000 0.749 121 L CB -0.516 40.973 42.059 -0.950 0.000 0.893 121 L HN 0.234 nan 8.230 nan 0.000 0.432 122 M N -0.768 118.740 119.600 -0.152 0.000 2.358 122 M HA -0.157 4.324 4.480 0.001 0.000 0.264 122 M C 2.122 178.387 176.300 -0.058 0.000 1.064 122 M CA 1.306 56.597 55.300 -0.016 0.000 1.093 122 M CB -1.108 31.452 32.600 -0.066 0.000 1.401 122 M HN 0.427 nan 8.290 nan 0.000 0.440 123 E N -0.402 119.713 120.200 -0.143 0.000 2.076 123 E HA -0.088 4.263 4.350 0.001 0.000 0.190 123 E C 2.138 178.671 176.600 -0.113 0.000 0.979 123 E CA 0.919 57.235 56.400 -0.140 0.000 0.807 123 E CB 0.167 29.748 29.700 -0.198 0.000 0.761 123 E HN 0.242 nan 8.360 nan 0.000 0.454 124 V N 0.360 120.192 119.914 -0.137 0.000 2.453 124 V HA -0.134 3.987 4.120 0.001 0.000 0.247 124 V C 0.692 176.812 176.094 0.043 0.000 1.048 124 V CA 1.060 63.319 62.300 -0.069 0.000 1.049 124 V CB -0.062 31.705 31.823 -0.093 0.000 0.672 124 V HN 0.140 nan 8.190 nan 0.000 0.457 125 F N 2.432 122.312 119.950 -0.116 0.000 2.550 125 F HA 0.456 4.984 4.527 0.001 0.000 0.348 125 F C -1.625 174.264 175.800 0.147 0.000 1.219 125 F CA -2.302 55.677 58.000 -0.034 0.000 1.203 125 F CB 1.555 40.474 39.000 -0.135 0.000 1.436 125 F HN -0.011 nan 8.300 nan 0.000 0.541 126 P HA -0.058 nan 4.420 nan 0.000 0.224 126 P C -0.039 177.296 177.300 0.058 0.000 1.157 126 P CA 0.753 63.863 63.100 0.016 0.000 0.799 126 P CB 0.391 32.055 31.700 -0.061 0.000 0.809 127 D N -0.270 120.040 120.400 -0.149 0.000 2.428 127 D HA 0.079 4.719 4.640 0.001 0.000 0.221 127 D C -0.408 175.923 176.300 0.053 0.000 1.123 127 D CA -0.592 53.374 54.000 -0.056 0.000 0.869 127 D CB -0.024 40.679 40.800 -0.161 0.000 1.032 127 D HN -0.089 nan 8.370 nan 0.000 0.506 128 W N 4.686 125.989 121.300 0.005 0.000 3.391 128 W HA 0.211 4.872 4.660 0.001 0.000 0.372 128 W C 1.420 178.021 176.519 0.138 0.000 1.171 128 W CA -0.629 56.827 57.345 0.184 0.000 1.862 128 W CB -0.525 29.098 29.460 0.272 0.000 1.048 128 W HN 0.457 nan 8.180 nan 0.000 0.726 129 K N 0.302 120.847 120.400 0.242 0.000 1.692 129 K HA -0.321 4.000 4.320 0.001 0.000 0.132 129 K C 0.831 177.520 176.600 0.148 0.000 1.028 129 K CA 2.192 58.574 56.287 0.158 0.000 0.304 129 K CB -1.487 31.099 32.500 0.144 0.000 0.686 129 K HN 0.178 nan 8.250 nan 0.000 0.815 130 D N 1.564 122.038 120.400 0.124 0.000 2.319 130 D HA 0.023 4.663 4.640 0.001 0.000 0.230 130 D C -0.081 176.243 176.300 0.040 0.000 1.094 130 D CA 0.349 54.393 54.000 0.073 0.000 0.856 130 D CB -0.394 40.437 40.800 0.052 0.000 0.915 130 D HN 0.230 nan 8.370 nan 0.000 0.517 131 T N 1.194 115.796 114.554 0.081 0.000 2.916 131 T HA 0.279 4.630 4.350 0.001 0.000 0.303 131 T C 0.572 175.124 174.700 -0.245 0.000 1.025 131 T CA 0.109 62.188 62.100 -0.035 0.000 1.142 131 T CB 0.946 69.863 68.868 0.082 0.000 0.947 131 T HN 0.361 nan 8.240 nan 0.000 0.544 132 T N 0.976 115.344 114.554 -0.310 0.000 2.925 132 T HA 0.700 5.050 4.350 0.001 0.000 0.285 132 T C -1.091 173.346 174.700 -0.440 0.000 1.021 132 T CA -0.799 61.146 62.100 -0.258 0.000 1.042 132 T CB 0.820 69.640 68.868 -0.081 0.000 1.037 132 T HN 0.455 nan 8.240 nan 0.000 0.481 133 Y N 0.580 120.942 120.300 0.103 0.000 2.570 133 Y HA 0.750 5.300 4.550 0.001 0.000 0.345 133 Y C -0.392 175.631 175.900 0.206 0.000 1.014 133 Y CA -1.424 56.720 58.100 0.073 0.000 1.063 133 Y CB 1.976 40.397 38.460 -0.064 0.000 1.272 133 Y HN 0.925 nan 8.280 nan 0.000 0.477 134 F N -1.880 118.163 119.950 0.155 0.000 2.711 134 F HA 0.854 5.381 4.527 0.001 0.000 0.313 134 F C -1.062 174.799 175.800 0.101 0.000 1.141 134 F CA -1.248 56.813 58.000 0.100 0.000 0.941 134 F CB 1.321 40.368 39.000 0.077 0.000 1.349 134 F HN 0.402 nan 8.300 nan 0.000 0.464 135 T N -0.457 114.212 114.554 0.191 0.000 2.893 135 T HA 0.797 5.148 4.350 0.001 0.000 0.291 135 T C -1.474 173.379 174.700 0.255 0.000 1.028 135 T CA -0.636 61.489 62.100 0.042 0.000 0.995 135 T CB 1.900 70.760 68.868 -0.012 0.000 1.051 135 T HN 1.328 nan 8.240 nan 0.000 0.470 136 Y N -1.345 118.986 120.300 0.052 0.000 2.615 136 Y HA 0.804 5.355 4.550 0.001 0.000 0.341 136 Y C -0.914 175.021 175.900 0.059 0.000 1.089 136 Y CA -1.242 56.917 58.100 0.099 0.000 1.049 136 Y CB 1.109 39.668 38.460 0.165 0.000 1.296 136 Y HN 0.664 nan 8.280 nan 0.000 0.470 137 T N 2.590 117.262 114.554 0.197 0.000 2.797 137 T HA 0.584 4.935 4.350 0.001 0.000 0.279 137 T C -1.261 173.549 174.700 0.184 0.000 0.991 137 T CA -0.709 61.441 62.100 0.083 0.000 0.979 137 T CB 1.191 70.100 68.868 0.069 0.000 0.943 137 T HN 0.598 nan 8.240 nan 0.000 0.444 138 K N 2.308 122.779 120.400 0.119 0.000 2.553 138 K HA 0.400 4.721 4.320 0.001 0.000 0.250 138 K C -0.990 175.669 176.600 0.098 0.000 0.953 138 K CA -0.470 55.917 56.287 0.166 0.000 0.800 138 K CB 0.791 33.461 32.500 0.285 0.000 1.243 138 K HN 0.489 nan 8.250 nan 0.000 0.435 139 D N 3.653 124.104 120.400 0.085 0.000 2.708 139 D HA -0.186 4.455 4.640 0.001 0.000 0.236 139 D C 0.594 176.920 176.300 0.044 0.000 1.146 139 D CA 1.968 56.004 54.000 0.060 0.000 0.662 139 D CB -1.171 39.664 40.800 0.059 0.000 1.059 139 D HN 1.074 nan 8.370 nan 0.000 0.428 140 G N -1.101 107.723 108.800 0.040 0.000 2.168 140 G HA2 -0.355 3.606 3.960 0.001 0.000 0.263 140 G HA3 -0.355 3.606 3.960 0.001 0.000 0.263 140 G C 0.236 175.144 174.900 0.013 0.000 0.977 140 G CA 0.793 45.908 45.100 0.026 0.000 0.659 140 G HN 0.370 nan 8.290 nan 0.000 0.533 141 K N 0.479 120.884 120.400 0.009 0.000 2.259 141 K HA 0.460 4.781 4.320 0.001 0.000 0.252 141 K C -0.253 176.311 176.600 -0.061 0.000 0.936 141 K CA -0.791 55.487 56.287 -0.016 0.000 0.810 141 K CB 1.985 34.483 32.500 -0.002 0.000 1.143 141 K HN 0.395 nan 8.250 nan 0.000 0.427 142 E N 3.661 123.812 120.200 -0.082 0.000 2.152 142 E HA 0.218 4.569 4.350 0.001 0.000 0.285 142 E C -0.698 175.768 176.600 -0.223 0.000 1.043 142 E CA -0.285 56.032 56.400 -0.138 0.000 0.839 142 E CB 0.472 30.114 29.700 -0.096 0.000 1.069 142 E HN 0.404 nan 8.360 nan 0.000 0.399 143 I N 3.476 123.789 120.570 -0.429 0.000 2.412 143 I HA 0.177 4.347 4.170 0.001 0.000 0.296 143 I C 0.029 175.806 176.117 -0.567 0.000 0.987 143 I CA -0.715 60.259 61.300 -0.544 0.000 1.180 143 I CB 2.115 39.611 38.000 -0.840 0.000 1.340 143 I HN 0.402 nan 8.210 nan 0.000 0.455 144 T N 4.673 118.973 114.554 -0.423 0.000 2.728 144 T HA 0.401 4.752 4.350 0.001 0.000 0.296 144 T C 0.344 174.753 174.700 -0.484 0.000 0.940 144 T CA -0.486 61.378 62.100 -0.394 0.000 1.013 144 T CB 0.983 69.671 68.868 -0.298 0.000 0.912 144 T HN 0.800 nan 8.240 nan 0.000 0.484 145 G N 2.510 110.837 108.800 -0.789 0.000 2.462 145 G HA2 0.794 4.754 3.960 0.001 0.000 0.319 145 G HA3 0.794 4.754 3.960 0.001 0.000 0.319 145 G C -0.840 173.631 174.900 -0.714 0.000 1.171 145 G CA -0.854 43.621 45.100 -1.041 0.000 0.920 145 G HN 0.865 nan 8.290 nan 0.000 0.499 146 L N -2.051 119.054 121.223 -0.197 0.000 2.540 146 L HA 0.868 5.209 4.340 0.001 0.000 0.256 146 L C -1.245 175.711 176.870 0.144 0.000 1.001 146 L CA -1.243 53.585 54.840 -0.021 0.000 0.843 146 L CB 2.549 44.544 42.059 -0.107 0.000 1.436 146 L HN 0.505 nan 8.230 nan 0.000 0.410 147 K N 2.690 123.123 120.400 0.055 0.000 2.535 147 K HA 0.552 4.873 4.320 0.001 0.000 0.253 147 K C -1.140 175.485 176.600 0.041 0.000 0.953 147 K CA -0.661 55.670 56.287 0.073 0.000 0.863 147 K CB 1.591 34.109 32.500 0.030 0.000 1.111 147 K HN 0.752 nan 8.250 nan 0.000 0.431 148 L N 3.260 124.567 121.223 0.140 0.000 2.559 148 L HA 0.070 4.410 4.340 0.001 0.000 0.274 148 L C 1.136 178.110 176.870 0.174 0.000 1.205 148 L CA 0.018 54.980 54.840 0.203 0.000 0.907 148 L CB 0.167 42.392 42.059 0.277 0.000 1.153 148 L HN 0.766 nan 8.230 nan 0.000 0.490 149 G N 2.039 110.935 108.800 0.161 0.000 2.483 149 G HA2 0.134 4.095 3.960 0.001 0.000 0.248 149 G HA3 0.134 4.095 3.960 0.001 0.000 0.248 149 G C 0.592 175.684 174.900 0.321 0.000 1.248 149 G CA -0.515 44.661 45.100 0.126 0.000 0.838 149 G HN 0.497 nan 8.290 nan 0.000 0.566 150 F N 0.972 120.976 119.950 0.090 0.000 2.216 150 F HA -0.045 4.483 4.527 0.001 0.000 0.300 150 F C 2.931 178.854 175.800 0.206 0.000 1.085 150 F CA 1.360 59.444 58.000 0.139 0.000 1.326 150 F CB -1.027 38.028 39.000 0.091 0.000 1.027 150 F HN 0.380 nan 8.300 nan 0.000 0.497 151 T N 0.566 115.314 114.554 0.323 0.000 2.812 151 T HA -0.127 4.224 4.350 0.001 0.000 0.264 151 T C 2.131 176.939 174.700 0.180 0.000 1.042 151 T CA 0.835 63.058 62.100 0.204 0.000 1.140 151 T CB -0.548 68.406 68.868 0.142 0.000 0.870 151 T HN 0.125 nan 8.240 nan 0.000 0.445 152 L N 1.007 122.353 121.223 0.205 0.000 2.046 152 L HA 0.042 4.383 4.340 0.001 0.000 0.208 152 L C 2.127 179.120 176.870 0.204 0.000 1.077 152 L CA 1.543 56.496 54.840 0.190 0.000 0.747 152 L CB -0.625 41.556 42.059 0.202 0.000 0.896 152 L HN 0.228 nan 8.230 nan 0.000 0.432 153 L N -0.837 120.562 121.223 0.293 0.000 2.012 153 L HA -0.237 4.103 4.340 0.001 0.000 0.210 153 L C 2.798 179.872 176.870 0.340 0.000 1.073 153 L CA 1.628 56.703 54.840 0.393 0.000 0.748 153 L CB -0.534 41.764 42.059 0.399 0.000 0.891 153 L HN 0.287 nan 8.230 nan 0.000 0.431 154 R N 0.537 121.127 120.500 0.150 0.000 2.073 154 R HA -0.158 4.182 4.340 0.001 0.000 0.234 154 R C 2.037 178.276 176.300 -0.102 0.000 1.134 154 R CA 1.746 57.667 56.100 -0.298 0.000 0.952 154 R CB -0.193 29.797 30.300 -0.516 0.000 0.850 154 R HN 0.421 nan 8.270 nan 0.000 0.433 155 E N -1.203 118.997 120.200 -0.001 0.000 2.190 155 E HA 0.005 4.355 4.350 0.001 0.000 0.191 155 E C 1.233 177.858 176.600 0.041 0.000 0.978 155 E CA 1.179 57.590 56.400 0.018 0.000 0.839 155 E CB 0.126 29.849 29.700 0.040 0.000 0.787 155 E HN 0.445 nan 8.360 nan 0.000 0.473 156 N N -0.487 118.246 118.700 0.055 0.000 2.407 156 N HA 0.050 4.791 4.740 0.001 0.000 0.182 156 N C 1.139 176.606 175.510 -0.071 0.000 1.079 156 N CA 0.226 53.269 53.050 -0.013 0.000 0.882 156 N CB 0.407 38.870 38.487 -0.039 0.000 1.106 156 N HN -0.053 nan 8.380 nan 0.000 0.461 157 L N -0.988 120.255 121.223 0.032 0.000 2.286 157 L HA 0.192 4.533 4.340 0.001 0.000 0.203 157 L C 0.161 177.009 176.870 -0.037 0.000 1.068 157 L CA 1.075 55.926 54.840 0.019 0.000 0.811 157 L CB -0.224 41.941 42.059 0.176 0.000 0.989 157 L HN 0.148 nan 8.230 nan 0.000 0.467 158 Y N -0.683 119.665 120.300 0.080 0.000 2.751 158 Y HA 0.182 4.733 4.550 0.001 0.000 0.289 158 Y C 1.893 177.793 175.900 0.001 0.000 1.110 158 Y CA -0.448 57.697 58.100 0.074 0.000 1.251 158 Y CB -0.914 37.642 38.460 0.160 0.000 1.178 158 Y HN 0.015 nan 8.280 nan 0.000 0.540 159 T N 0.184 114.788 114.554 0.083 0.000 2.624 159 T HA -0.260 4.091 4.350 0.001 0.000 0.266 159 T C 1.458 176.168 174.700 0.017 0.000 1.050 159 T CA 1.791 63.908 62.100 0.028 0.000 1.163 159 T CB -0.208 68.668 68.868 0.015 0.000 0.861 159 T HN 0.390 nan 8.240 nan 0.000 0.443 160 L N 0.124 121.362 121.223 0.025 0.000 2.857 160 L HA 0.279 4.620 4.340 0.001 0.000 0.249 160 L C 0.331 177.226 176.870 0.042 0.000 1.172 160 L CA -0.647 54.205 54.840 0.020 0.000 0.980 160 L CB 0.143 42.204 42.059 0.004 0.000 1.299 160 L HN 0.265 nan 8.230 nan 0.000 0.535 161 C N 0.919 120.273 119.300 0.090 0.000 2.595 161 C HA 0.480 4.941 4.460 0.001 0.000 0.384 161 C C 1.561 176.621 174.990 0.116 0.000 1.289 161 C CA -0.814 58.286 59.018 0.137 0.000 2.372 161 C CB 0.515 28.430 27.740 0.292 0.000 2.593 161 C HN 0.524 nan 8.230 nan 0.000 0.639 162 G N 2.249 111.116 108.800 0.112 0.000 2.636 162 G HA2 0.311 4.272 3.960 0.001 0.000 0.246 162 G HA3 0.311 4.272 3.960 0.001 0.000 0.246 162 G C -0.946 174.018 174.900 0.106 0.000 1.216 162 G CA -0.463 44.689 45.100 0.086 0.000 0.854 162 G HN 0.617 nan 8.290 nan 0.000 0.572 163 P HA -0.141 nan 4.420 nan 0.000 0.220 163 P C 1.381 178.725 177.300 0.073 0.000 1.148 163 P CA 1.359 64.518 63.100 0.097 0.000 0.803 163 P CB 0.219 31.954 31.700 0.058 0.000 0.782 164 E N 0.423 120.652 120.200 0.048 0.000 2.208 164 E HA -0.158 4.193 4.350 0.001 0.000 0.193 164 E C 1.496 178.104 176.600 0.014 0.000 0.988 164 E CA 1.003 57.410 56.400 0.011 0.000 0.828 164 E CB -0.528 29.184 29.700 0.021 0.000 0.763 164 E HN 0.206 nan 8.360 nan 0.000 0.478 165 E N 0.443 120.699 120.200 0.094 0.000 2.086 165 E HA -0.104 4.247 4.350 0.001 0.000 0.190 165 E C 1.904 178.536 176.600 0.054 0.000 0.975 165 E CA 0.700 57.196 56.400 0.159 0.000 0.813 165 E CB -0.612 29.257 29.700 0.281 0.000 0.768 165 E HN 0.353 nan 8.360 nan 0.000 0.457 166 Y N 2.362 122.599 120.300 -0.104 0.000 2.224 166 Y HA -0.211 4.340 4.550 0.001 0.000 0.289 166 Y C 2.245 177.922 175.900 -0.373 0.000 1.146 166 Y CA 1.876 59.785 58.100 -0.317 0.000 1.182 166 Y CB -0.102 38.248 38.460 -0.184 0.000 0.983 166 Y HN -0.027 nan 8.280 nan 0.000 0.524 167 E N 0.353 120.321 120.200 -0.385 0.000 2.077 167 E HA -0.184 4.167 4.350 0.001 0.000 0.193 167 E C 2.174 178.459 176.600 -0.525 0.000 0.989 167 E CA 1.731 57.836 56.400 -0.493 0.000 0.800 167 E CB -0.603 28.934 29.700 -0.272 0.000 0.746 167 E HN 0.599 nan 8.360 nan 0.000 0.452 168 L N -0.271 120.701 121.223 -0.419 0.000 2.079 168 L HA -0.209 4.131 4.340 0.001 0.000 0.210 168 L C 2.448 178.868 176.870 -0.750 0.000 1.081 168 L CA 1.213 55.739 54.840 -0.525 0.000 0.752 168 L CB -0.546 41.284 42.059 -0.382 0.000 0.896 168 L HN 0.226 nan 8.230 nan 0.000 0.433 169 A N -0.084 122.353 122.820 -0.637 0.000 1.902 169 A HA -0.208 4.112 4.320 0.001 0.000 0.217 169 A C 2.318 179.523 177.584 -0.631 0.000 1.181 169 A CA 1.575 53.263 52.037 -0.582 0.000 0.623 169 A CB -0.321 18.205 19.000 -0.789 0.000 0.818 169 A HN 0.308 nan 8.150 nan 0.000 0.443 170 K N -0.971 118.906 120.400 -0.871 0.000 2.097 170 K HA -0.056 4.265 4.320 0.001 0.000 0.206 170 K C 2.019 178.279 176.600 -0.567 0.000 1.049 170 K CA 1.618 57.295 56.287 -1.016 0.000 0.933 170 K CB -0.267 31.361 32.500 -1.454 0.000 0.717 170 K HN 0.538 nan 8.250 nan 0.000 0.442 171 M N 0.172 119.453 119.600 -0.531 0.000 2.236 171 M HA -0.062 4.419 4.480 0.001 0.000 0.266 171 M C 1.845 177.914 176.300 -0.385 0.000 1.070 171 M CA 1.362 56.427 55.300 -0.391 0.000 1.137 171 M CB 0.061 32.425 32.600 -0.393 0.000 1.378 171 M HN 0.053 nan 8.290 nan 0.000 0.426 172 L N -0.754 120.123 121.223 -0.577 0.000 2.515 172 L HA 0.116 4.456 4.340 0.001 0.000 0.223 172 L C 0.971 177.674 176.870 -0.279 0.000 1.079 172 L CA -0.190 54.286 54.840 -0.606 0.000 0.857 172 L CB -0.406 40.839 42.059 -1.357 0.000 1.050 172 L HN 0.247 nan 8.230 nan 0.000 0.476 173 T N -0.156 114.286 114.554 -0.185 0.000 2.928 173 T HA 0.304 4.655 4.350 0.001 0.000 0.305 173 T C 0.178 174.896 174.700 0.030 0.000 1.035 173 T CA -0.310 61.792 62.100 0.003 0.000 1.145 173 T CB 1.114 69.966 68.868 -0.026 0.000 0.963 173 T HN 0.170 nan 8.240 nan 0.000 0.545 174 R N 1.113 121.660 120.500 0.078 0.000 2.919 174 R HA 0.472 4.813 4.340 0.001 0.000 0.260 174 R C -0.072 176.287 176.300 0.099 0.000 1.067 174 R CA -1.343 54.799 56.100 0.070 0.000 1.003 174 R CB 1.523 31.868 30.300 0.075 0.000 1.192 174 R HN 0.790 nan 8.270 nan 0.000 0.488 175 K N 0.193 120.645 120.400 0.088 0.000 2.382 175 K HA 0.413 4.734 4.320 0.001 0.000 0.275 175 K C -0.088 176.608 176.600 0.161 0.000 1.009 175 K CA -0.297 56.087 56.287 0.162 0.000 0.970 175 K CB 0.782 33.380 32.500 0.163 0.000 0.934 175 K HN 0.687 nan 8.250 nan 0.000 0.479 176 G N -0.052 108.835 108.800 0.144 0.000 2.815 176 G HA2 0.505 4.465 3.960 0.001 0.000 0.305 176 G HA3 0.505 4.465 3.960 0.001 0.000 0.305 176 G C -1.537 173.279 174.900 -0.140 0.000 1.277 176 G CA -0.714 44.393 45.100 0.012 0.000 0.795 176 G HN 0.642 nan 8.290 nan 0.000 0.528 177 S N -1.901 113.572 115.700 -0.377 0.000 2.547 177 S HA 0.429 4.899 4.470 0.001 0.000 0.270 177 S C 0.065 174.309 174.600 -0.593 0.000 1.150 177 S CA -0.607 57.218 58.200 -0.625 0.000 0.850 177 S CB 1.363 63.882 63.200 -1.134 0.000 1.118 177 S HN 0.513 nan 8.310 nan 0.000 0.461 178 L N 2.553 123.601 121.223 -0.291 0.000 2.529 178 L HA 0.388 4.729 4.340 0.001 0.000 0.223 178 L C 0.009 177.073 176.870 0.324 0.000 1.113 178 L CA 0.193 55.115 54.840 0.137 0.000 0.861 178 L CB -0.360 41.791 42.059 0.154 0.000 1.012 178 L HN 0.864 nan 8.230 nan 0.000 0.461 179 F N 0.159 120.174 119.950 0.108 0.000 3.079 179 F HA -0.369 4.159 4.527 0.002 0.000 0.274 179 F C 1.839 177.716 175.800 0.128 0.000 0.940 179 F CA 0.974 59.040 58.000 0.110 0.000 0.932 179 F CB -2.084 37.037 39.000 0.202 0.000 0.891 179 F HN 0.247 nan 8.300 nan 0.000 0.722 180 Q N 1.736 121.633 119.800 0.162 0.000 2.077 180 Q HA -0.290 4.051 4.340 0.001 0.000 0.206 180 Q C 2.332 178.378 176.000 0.076 0.000 0.989 180 Q CA 2.240 58.107 55.803 0.106 0.000 0.853 180 Q CB -0.104 28.642 28.738 0.014 0.000 0.907 180 Q HN 0.703 nan 8.270 nan 0.000 0.418 181 N N 0.327 119.051 118.700 0.040 0.000 2.309 181 N HA -0.156 4.585 4.740 0.001 0.000 0.182 181 N C 1.586 177.129 175.510 0.055 0.000 1.018 181 N CA 1.211 54.275 53.050 0.024 0.000 0.876 181 N CB -0.317 38.161 38.487 -0.014 0.000 0.972 181 N HN 0.322 nan 8.380 nan 0.000 0.434 182 I N 1.121 121.756 120.570 0.108 0.000 2.333 182 I HA -0.037 4.134 4.170 0.001 0.000 0.246 182 I C 2.434 178.610 176.117 0.098 0.000 1.106 182 I CA 0.381 61.749 61.300 0.114 0.000 1.411 182 I CB -1.049 37.056 38.000 0.175 0.000 1.082 182 I HN 0.069 nan 8.210 nan 0.000 0.420 183 L N 0.995 122.296 121.223 0.130 0.000 2.083 183 L HA -0.162 4.178 4.340 0.001 0.000 0.209 183 L C 2.783 179.657 176.870 0.007 0.000 1.083 183 L CA 1.282 56.162 54.840 0.067 0.000 0.752 183 L CB -0.633 41.479 42.059 0.088 0.000 0.899 183 L HN 0.187 nan 8.230 nan 0.000 0.433 184 A N -0.168 122.670 122.820 0.029 0.000 2.024 184 A HA -0.197 4.124 4.320 0.001 0.000 0.220 184 A C 2.146 179.748 177.584 0.030 0.000 1.164 184 A CA 1.562 53.611 52.037 0.021 0.000 0.643 184 A CB -0.237 18.780 19.000 0.028 0.000 0.806 184 A HN 0.367 nan 8.150 nan 0.000 0.451 185 K N -1.094 119.326 120.400 0.032 0.000 2.358 185 K HA 0.109 4.430 4.320 0.001 0.000 0.197 185 K C 0.756 177.376 176.600 0.033 0.000 1.025 185 K CA -0.339 55.972 56.287 0.040 0.000 1.104 185 K CB 0.360 32.880 32.500 0.032 0.000 0.855 185 K HN 0.385 nan 8.250 nan 0.000 0.531 186 R N 2.409 122.913 120.500 0.007 0.000 2.539 186 R HA 0.138 4.478 4.340 0.001 0.000 0.275 186 R C -2.549 173.746 176.300 -0.008 0.000 1.077 186 R CA -1.595 54.490 56.100 -0.025 0.000 1.097 186 R CB 0.374 30.624 30.300 -0.084 0.000 1.018 186 R HN -0.209 nan 8.270 nan 0.000 0.483 187 P HA -0.037 nan 4.420 nan 0.000 0.267 187 P C -0.710 176.617 177.300 0.045 0.000 1.200 187 P CA 0.149 63.278 63.100 0.048 0.000 0.772 187 P CB 0.245 31.947 31.700 0.003 0.000 0.855 188 F N 1.321 121.151 119.950 -0.199 0.000 2.545 188 F HA 0.113 4.640 4.527 0.001 0.000 0.348 188 F C 1.020 176.688 175.800 -0.220 0.000 1.163 188 F CA 0.125 57.980 58.000 -0.242 0.000 1.331 188 F CB -0.595 38.338 39.000 -0.112 0.000 1.138 188 F HN 0.185 nan 8.300 nan 0.000 0.602 189 F N 0.353 120.387 119.950 0.140 0.000 2.518 189 F HA 0.207 4.735 4.527 0.001 0.000 0.359 189 F C 1.019 176.927 175.800 0.181 0.000 1.118 189 F CA -0.758 57.306 58.000 0.108 0.000 1.287 189 F CB 0.065 39.077 39.000 0.020 0.000 1.132 189 F HN 0.397 nan 8.300 nan 0.000 0.587 190 T N -0.424 114.347 114.554 0.362 0.000 2.913 190 T HA 0.287 4.637 4.350 0.001 0.000 0.287 190 T C 0.920 175.761 174.700 0.235 0.000 1.008 190 T CA -0.790 61.455 62.100 0.241 0.000 1.067 190 T CB 1.178 70.144 68.868 0.164 0.000 0.996 190 T HN 0.653 nan 8.240 nan 0.000 0.513 191 K N 0.714 121.208 120.400 0.157 0.000 2.167 191 K HA -0.027 4.293 4.320 0.001 0.000 0.203 191 K C 2.127 178.781 176.600 0.089 0.000 1.052 191 K CA 1.141 57.500 56.287 0.121 0.000 0.956 191 K CB 0.008 32.559 32.500 0.085 0.000 0.735 191 K HN 0.649 nan 8.250 nan 0.000 0.451 192 E N -0.082 120.167 120.200 0.081 0.000 2.152 192 E HA -0.075 4.276 4.350 0.001 0.000 0.192 192 E C 1.656 178.298 176.600 0.070 0.000 0.983 192 E CA 1.161 57.597 56.400 0.060 0.000 0.818 192 E CB -0.108 29.620 29.700 0.047 0.000 0.758 192 E HN 0.391 nan 8.360 nan 0.000 0.467 193 G N -0.298 108.567 108.800 0.107 0.000 2.549 193 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 193 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 193 G C 1.209 176.206 174.900 0.162 0.000 1.677 193 G CA 0.269 45.443 45.100 0.124 0.000 0.929 193 G HN 0.240 nan 8.290 nan 0.000 0.549 194 Y N 2.116 122.470 120.300 0.090 0.000 2.151 194 Y HA -0.113 4.438 4.550 0.001 0.000 0.284 194 Y C 2.696 178.672 175.900 0.127 0.000 1.166 194 Y CA 1.903 60.053 58.100 0.084 0.000 1.163 194 Y CB -0.670 37.816 38.460 0.044 0.000 0.974 194 Y HN 0.159 nan 8.280 nan 0.000 0.511 195 G N -1.146 107.660 108.800 0.011 0.000 2.462 195 G HA2 -0.285 3.676 3.960 0.001 0.000 0.220 195 G HA3 -0.285 3.676 3.960 0.001 0.000 0.220 195 G C 1.772 176.625 174.900 -0.078 0.000 1.121 195 G CA 1.290 46.362 45.100 -0.047 0.000 0.758 195 G HN 0.559 nan 8.290 nan 0.000 0.559 196 S N 0.206 115.885 115.700 -0.035 0.000 2.496 196 S HA 0.158 4.629 4.470 0.001 0.000 0.224 196 S C 1.327 175.896 174.600 -0.052 0.000 0.996 196 S CA 0.025 58.206 58.200 -0.031 0.000 0.927 196 S CB -0.437 62.766 63.200 0.005 0.000 0.774 196 S HN 0.588 nan 8.310 nan 0.000 0.524 197 I N -0.545 119.986 120.570 -0.066 0.000 2.720 197 I HA 0.412 4.583 4.170 0.001 0.000 0.287 197 I C -0.151 175.901 176.117 -0.108 0.000 1.090 197 I CA -0.925 60.340 61.300 -0.059 0.000 1.384 197 I CB 0.564 38.561 38.000 -0.005 0.000 1.420 197 I HN -0.213 nan 8.210 nan 0.000 0.575 198 K N 5.078 125.392 120.400 -0.143 0.000 2.368 198 K HA 0.293 4.614 4.320 0.001 0.000 0.282 198 K C -0.729 175.764 176.600 -0.178 0.000 1.035 198 K CA 0.001 56.134 56.287 -0.256 0.000 0.973 198 K CB 0.738 32.895 32.500 -0.570 0.000 0.957 198 K HN 0.617 nan 8.250 nan 0.000 0.474 199 K N 3.167 123.504 120.400 -0.105 0.000 2.413 199 K HA 0.413 4.734 4.320 0.001 0.000 0.257 199 K C -0.579 176.104 176.600 0.138 0.000 0.946 199 K CA -0.744 55.619 56.287 0.126 0.000 0.823 199 K CB 1.207 33.764 32.500 0.095 0.000 1.109 199 K HN 0.259 nan 8.250 nan 0.000 0.427 200 I N 2.885 123.625 120.570 0.284 0.000 2.362 200 I HA 0.198 4.369 4.170 0.001 0.000 0.289 200 I C -0.892 175.507 176.117 0.469 0.000 0.994 200 I CA -0.629 60.870 61.300 0.332 0.000 1.158 200 I CB 0.714 38.908 38.000 0.322 0.000 1.315 200 I HN 0.479 nan 8.210 nan 0.000 0.451 201 Y N 6.711 127.180 120.300 0.282 0.000 2.353 201 Y HA 0.664 5.214 4.550 0.001 0.000 0.340 201 Y C -0.659 175.455 175.900 0.357 0.000 0.972 201 Y CA -0.585 57.678 58.100 0.271 0.000 1.157 201 Y CB 1.026 39.524 38.460 0.063 0.000 1.157 201 Y HN 0.315 nan 8.280 nan 0.000 0.495 202 V N 7.358 127.354 119.914 0.138 0.000 2.459 202 V HA 0.472 4.592 4.120 0.001 0.000 0.295 202 V C -0.736 175.451 176.094 0.155 0.000 1.029 202 V CA -0.705 61.722 62.300 0.212 0.000 0.874 202 V CB 1.026 32.893 31.823 0.074 0.000 0.985 202 V HN 0.838 nan 8.190 nan 0.000 0.438 203 W N 2.658 123.947 121.300 -0.018 0.000 2.937 203 W HA 0.697 5.358 4.660 0.001 0.000 0.360 203 W C -1.541 174.990 176.519 0.019 0.000 1.215 203 W CA -0.893 56.441 57.345 -0.017 0.000 1.183 203 W CB 1.340 30.901 29.460 0.168 0.000 1.458 203 W HN 0.601 nan 8.180 nan 0.000 0.574 204 T N 0.722 115.180 114.554 -0.161 0.000 2.893 204 T HA 0.278 4.629 4.350 0.001 0.000 0.293 204 T C 0.170 174.681 174.700 -0.316 0.000 1.027 204 T CA 0.001 61.849 62.100 -0.420 0.000 0.988 204 T CB 1.151 69.893 68.868 -0.209 0.000 1.043 204 T HN 0.419 nan 8.240 nan 0.000 0.461 205 D N 2.730 122.820 120.400 -0.517 0.000 2.363 205 D HA 0.002 4.642 4.640 0.001 0.000 0.226 205 D C 1.103 177.416 176.300 0.022 0.000 1.020 205 D CA 0.552 54.471 54.000 -0.135 0.000 0.892 205 D CB 0.132 40.845 40.800 -0.145 0.000 0.900 205 D HN 0.601 nan 8.370 nan 0.000 0.531 206 Q N -0.148 119.639 119.800 -0.022 0.000 2.247 206 Q HA 0.029 4.370 4.340 0.001 0.000 0.204 206 Q C -0.162 175.865 176.000 0.044 0.000 0.872 206 Q CA -0.284 55.525 55.803 0.010 0.000 0.951 206 Q CB 0.440 29.163 28.738 -0.025 0.000 1.099 206 Q HN 0.262 nan 8.270 nan 0.000 0.501 207 D N 1.412 121.870 120.400 0.096 0.000 2.401 207 D HA -0.060 4.581 4.640 0.001 0.000 0.254 207 D C 0.449 176.799 176.300 0.084 0.000 1.192 207 D CA 0.447 54.519 54.000 0.121 0.000 0.885 207 D CB 0.959 41.910 40.800 0.252 0.000 1.147 207 D HN 0.050 nan 8.370 nan 0.000 0.478 208 E N 3.635 123.840 120.200 0.008 0.000 2.489 208 E HA -0.010 4.341 4.350 0.001 0.000 0.193 208 E C 0.839 177.340 176.600 -0.165 0.000 1.057 208 E CA -0.065 56.325 56.400 -0.017 0.000 0.866 208 E CB 0.973 30.675 29.700 0.003 0.000 0.916 208 E HN 0.552 nan 8.360 nan 0.000 0.500 209 I N -1.239 119.129 120.570 -0.336 0.000 4.228 209 I HA 0.091 4.261 4.170 0.001 0.000 0.298 209 I C -0.395 175.499 176.117 -0.372 0.000 1.206 209 I CA 0.303 61.109 61.300 -0.823 0.000 1.322 209 I CB 0.459 37.859 38.000 -1.000 0.000 1.411 209 I HN -0.220 nan 8.210 nan 0.000 0.454 210 F N 4.347 124.097 119.950 -0.333 0.000 2.467 210 F HA 0.409 4.936 4.527 0.001 0.000 0.349 210 F C 0.558 176.472 175.800 0.189 0.000 1.182 210 F CA -0.907 57.112 58.000 0.032 0.000 1.279 210 F CB -0.422 38.736 39.000 0.263 0.000 1.626 210 F HN -0.141 nan 8.300 nan 0.000 0.596 211 L N 3.734 125.114 121.223 0.262 0.000 2.482 211 L HA 0.028 4.369 4.340 0.001 0.000 0.273 211 L C -0.970 176.098 176.870 0.330 0.000 1.228 211 L CA -1.381 53.618 54.840 0.265 0.000 0.827 211 L CB 0.115 42.295 42.059 0.202 0.000 1.099 211 L HN 0.203 nan 8.230 nan 0.000 0.494 212 P HA -0.225 nan 4.420 nan 0.000 0.216 212 P C 1.355 178.768 177.300 0.190 0.000 1.154 212 P CA 1.235 64.550 63.100 0.359 0.000 0.865 212 P CB 0.151 32.065 31.700 0.356 0.000 0.789 213 E N -1.665 118.642 120.200 0.179 0.000 2.085 213 E HA -0.234 4.117 4.350 0.001 0.000 0.194 213 E C 1.806 178.504 176.600 0.163 0.000 0.994 213 E CA 1.012 57.494 56.400 0.138 0.000 0.801 213 E CB -0.470 29.296 29.700 0.110 0.000 0.743 213 E HN 0.132 nan 8.360 nan 0.000 0.453 214 F N 1.565 121.530 119.950 0.026 0.000 2.128 214 F HA -0.113 4.415 4.527 0.001 0.000 0.295 214 F C 2.274 178.128 175.800 0.089 0.000 1.100 214 F CA 1.508 59.512 58.000 0.006 0.000 1.260 214 F CB -0.296 38.646 39.000 -0.097 0.000 1.009 214 F HN -0.008 nan 8.300 nan 0.000 0.476 215 Q N 0.209 119.946 119.800 -0.105 0.000 2.119 215 Q HA -0.161 4.180 4.340 0.001 0.000 0.201 215 Q C 2.385 178.038 176.000 -0.578 0.000 0.972 215 Q CA 1.760 57.362 55.803 -0.334 0.000 0.847 215 Q CB -0.392 28.255 28.738 -0.152 0.000 0.903 215 Q HN 0.460 nan 8.270 nan 0.000 0.433 216 L N -0.862 120.094 121.223 -0.446 0.000 2.141 216 L HA -0.149 4.191 4.340 0.001 0.000 0.209 216 L C 2.197 178.917 176.870 -0.251 0.000 1.094 216 L CA 0.892 55.498 54.840 -0.389 0.000 0.763 216 L CB -0.391 41.564 42.059 -0.174 0.000 0.908 216 L HN 0.352 nan 8.230 nan 0.000 0.437 217 W N 0.884 121.989 121.300 -0.326 0.000 2.381 217 W HA -0.189 4.472 4.660 0.001 0.000 0.301 217 W C 2.518 178.835 176.519 -0.337 0.000 1.205 217 W CA 1.288 58.475 57.345 -0.263 0.000 1.285 217 W CB -0.065 29.276 29.460 -0.198 0.000 1.133 217 W HN 0.080 nan 8.180 nan 0.000 0.521 218 Q N 0.173 119.720 119.800 -0.420 0.000 2.084 218 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 218 Q C 2.231 177.842 176.000 -0.647 0.000 0.978 218 Q CA 2.079 57.505 55.803 -0.627 0.000 0.844 218 Q CB -0.471 27.948 28.738 -0.532 0.000 0.898 218 Q HN 0.430 nan 8.270 nan 0.000 0.426 219 I N 0.768 120.910 120.570 -0.715 0.000 2.286 219 I HA -0.237 3.933 4.170 0.001 0.000 0.248 219 I C 2.560 178.409 176.117 -0.447 0.000 1.115 219 I CA 0.953 61.854 61.300 -0.665 0.000 1.392 219 I CB -0.221 37.364 38.000 -0.692 0.000 1.065 219 I HN 0.222 nan 8.210 nan 0.000 0.418 220 E N 1.172 121.121 120.200 -0.419 0.000 2.158 220 E HA -0.217 4.134 4.350 0.001 0.000 0.191 220 E C 1.754 178.151 176.600 -0.339 0.000 0.982 220 E CA 1.098 57.306 56.400 -0.321 0.000 0.823 220 E CB -0.129 29.411 29.700 -0.267 0.000 0.766 220 E HN 0.422 nan 8.360 nan 0.000 0.468 221 N N -0.705 117.687 118.700 -0.513 0.000 2.188 221 N HA -0.186 4.554 4.740 0.001 0.000 0.184 221 N C -0.263 175.160 175.510 -0.146 0.000 1.018 221 N CA 0.865 53.643 53.050 -0.453 0.000 0.858 221 N CB 0.054 38.019 38.487 -0.870 0.000 0.989 221 N HN 0.044 nan 8.380 nan 0.000 0.426 222 Y N 0.788 120.884 120.300 -0.340 0.000 2.475 222 Y HA 0.305 4.856 4.550 0.001 0.000 0.343 222 Y C -1.028 174.711 175.900 -0.268 0.000 1.068 222 Y CA -1.382 56.574 58.100 -0.240 0.000 1.307 222 Y CB 0.319 38.663 38.460 -0.193 0.000 1.097 222 Y HN -0.149 nan 8.280 nan 0.000 0.530 223 K N 6.833 127.035 120.400 -0.331 0.000 2.402 223 K HA 0.128 4.449 4.320 0.001 0.000 0.279 223 K C -2.385 173.981 176.600 -0.391 0.000 1.082 223 K CA -0.863 55.225 56.287 -0.332 0.000 1.080 223 K CB 0.352 32.705 32.500 -0.245 0.000 0.899 223 K HN 0.349 nan 8.250 nan 0.000 0.469 224 P HA 0.056 nan 4.420 nan 0.000 0.274 224 P C -0.121 177.089 177.300 -0.150 0.000 1.237 224 P CA -0.412 62.553 63.100 -0.225 0.000 0.793 224 P CB 0.647 32.283 31.700 -0.106 0.000 0.977 225 D N -0.047 120.294 120.400 -0.099 0.000 2.224 225 D HA -0.061 4.580 4.640 0.001 0.000 0.205 225 D C 0.536 176.853 176.300 0.028 0.000 0.965 225 D CA 1.537 55.513 54.000 -0.040 0.000 0.852 225 D CB 0.344 41.128 40.800 -0.027 0.000 0.947 225 D HN 0.197 nan 8.370 nan 0.000 0.494 226 K N -0.048 120.386 120.400 0.057 0.000 2.557 226 K HA 0.338 4.658 4.320 0.001 0.000 0.261 226 K C -1.883 174.773 176.600 0.093 0.000 0.932 226 K CA -0.532 55.789 56.287 0.057 0.000 0.829 226 K CB 2.274 34.863 32.500 0.148 0.000 1.358 226 K HN -0.324 nan 8.250 nan 0.000 0.430 227 V N 4.457 124.376 119.914 0.008 0.000 2.540 227 V HA 0.525 4.645 4.120 0.001 0.000 0.302 227 V C -1.350 174.781 176.094 0.062 0.000 1.035 227 V CA -0.677 61.716 62.300 0.155 0.000 0.873 227 V CB 1.400 33.310 31.823 0.144 0.000 0.992 227 V HN 0.688 nan 8.190 nan 0.000 0.428 228 Y N 3.034 123.500 120.300 0.277 0.000 2.350 228 Y HA 0.528 5.078 4.550 0.001 0.000 0.338 228 Y C 0.167 176.175 175.900 0.181 0.000 0.961 228 Y CA -0.614 57.597 58.100 0.185 0.000 1.100 228 Y CB 1.938 40.474 38.460 0.127 0.000 1.179 228 Y HN 0.488 nan 8.280 nan 0.000 0.454 229 K N 3.390 123.900 120.400 0.183 0.000 2.293 229 K HA 0.616 4.937 4.320 0.001 0.000 0.267 229 K C -1.513 175.005 176.600 -0.137 0.000 1.010 229 K CA -0.539 55.663 56.287 -0.142 0.000 0.875 229 K CB 0.910 33.286 32.500 -0.207 0.000 1.106 229 K HN 0.507 nan 8.250 nan 0.000 0.450 230 V N 4.499 124.289 119.914 -0.206 0.000 2.432 230 V HA 0.157 4.277 4.120 0.001 0.000 0.275 230 V C -0.013 175.966 176.094 -0.193 0.000 1.043 230 V CA -0.705 61.506 62.300 -0.147 0.000 0.925 230 V CB 1.297 33.039 31.823 -0.136 0.000 0.985 230 V HN 0.759 nan 8.190 nan 0.000 0.466 231 E N 3.295 123.416 120.200 -0.131 0.000 2.313 231 E HA 0.515 4.866 4.350 0.001 0.000 0.276 231 E C 0.759 177.299 176.600 -0.100 0.000 1.031 231 E CA 0.931 57.258 56.400 -0.122 0.000 0.857 231 E CB 1.226 30.878 29.700 -0.080 0.000 1.040 231 E HN 1.008 nan 8.360 nan 0.000 0.408 232 G N 2.178 110.919 108.800 -0.098 0.000 2.593 232 G HA2 0.060 4.021 3.960 0.001 0.000 0.237 232 G HA3 0.060 4.021 3.960 0.001 0.000 0.237 232 G C 0.456 175.309 174.900 -0.077 0.000 1.312 232 G CA -0.163 44.894 45.100 -0.072 0.000 0.896 232 G HN 1.204 nan 8.290 nan 0.000 0.574 233 G N -0.981 107.785 108.800 -0.057 0.000 2.645 233 G HA2 0.419 4.380 3.960 0.001 0.000 0.239 233 G HA3 0.419 4.380 3.960 0.001 0.000 0.239 233 G C -0.132 174.737 174.900 -0.052 0.000 1.331 233 G CA 1.116 46.181 45.100 -0.059 0.000 0.890 233 G HN 2.839 nan 8.290 nan 0.000 0.572 234 D N -3.866 116.498 120.400 -0.061 0.000 2.958 234 D HA 0.494 5.135 4.640 0.001 0.000 0.306 234 D C 0.899 177.167 176.300 -0.054 0.000 1.226 234 D CA 0.189 54.166 54.000 -0.039 0.000 1.032 234 D CB -0.100 40.685 40.800 -0.026 0.000 1.400 234 D HN 0.582 nan 8.370 nan 0.000 0.587 235 H N -0.452 118.523 119.070 -0.158 0.000 2.387 235 H HA 0.045 4.602 4.556 0.001 0.000 0.299 235 H C 0.057 175.236 175.328 -0.248 0.000 1.099 235 H CA 1.439 57.356 56.048 -0.220 0.000 1.315 235 H CB 0.220 29.816 29.762 -0.277 0.000 1.380 235 H HN -0.014 nan 8.280 nan 0.000 0.513 236 K N 1.483 121.702 120.400 -0.303 0.000 2.518 236 K HA 0.084 4.405 4.320 0.001 0.000 0.244 236 K C 1.049 177.544 176.600 -0.175 0.000 1.232 236 K CA -0.043 56.037 56.287 -0.344 0.000 1.189 236 K CB -0.221 31.991 32.500 -0.479 0.000 1.737 236 K HN 0.396 nan 8.250 nan 0.000 0.333 237 L N 0.878 122.016 121.223 -0.141 0.000 2.187 237 L HA -0.237 4.104 4.340 0.001 0.000 0.213 237 L C 2.415 179.306 176.870 0.034 0.000 1.100 237 L CA 1.171 55.944 54.840 -0.111 0.000 0.765 237 L CB -0.193 41.681 42.059 -0.309 0.000 0.904 237 L HN 0.443 nan 8.230 nan 0.000 0.437 238 Q N 0.209 120.093 119.800 0.140 0.000 2.488 238 Q HA -0.111 4.230 4.340 0.001 0.000 0.211 238 Q C 1.652 177.619 176.000 -0.056 0.000 0.967 238 Q CA 1.320 57.149 55.803 0.044 0.000 0.926 238 Q CB 0.040 28.715 28.738 -0.105 0.000 0.992 238 Q HN 0.563 nan 8.270 nan 0.000 0.506 239 L N 0.420 121.599 121.223 -0.074 0.000 2.526 239 L HA 0.068 4.409 4.340 0.001 0.000 0.210 239 L C 2.208 179.061 176.870 -0.027 0.000 1.048 239 L CA 1.199 56.009 54.840 -0.051 0.000 0.852 239 L CB -0.048 42.007 42.059 -0.007 0.000 1.128 239 L HN 0.211 nan 8.230 nan 0.000 0.482 240 T N -3.780 110.753 114.554 -0.035 0.000 3.054 240 T HA 0.086 4.436 4.350 0.001 0.000 0.259 240 T C 1.078 175.757 174.700 -0.034 0.000 1.092 240 T CA 0.345 62.429 62.100 -0.027 0.000 1.121 240 T CB 0.210 69.058 68.868 -0.034 0.000 0.912 240 T HN -0.073 nan 8.240 nan 0.000 0.489 241 K N 1.250 121.625 120.400 -0.041 0.000 3.278 241 K HA 0.295 4.615 4.320 0.001 0.000 0.200 241 K C 0.777 177.358 176.600 -0.031 0.000 1.107 241 K CA -0.074 56.188 56.287 -0.042 0.000 0.923 241 K CB 0.507 32.969 32.500 -0.063 0.000 0.787 241 K HN 0.214 nan 8.250 nan 0.000 0.481 242 T N 0.769 115.308 114.554 -0.025 0.000 2.665 242 T HA -0.228 4.123 4.350 0.001 0.000 0.268 242 T C 1.836 176.520 174.700 -0.026 0.000 1.035 242 T CA 1.687 63.774 62.100 -0.021 0.000 1.151 242 T CB 0.123 68.972 68.868 -0.032 0.000 0.862 242 T HN 0.404 nan 8.240 nan 0.000 0.438 243 K N 1.001 121.386 120.400 -0.025 0.000 2.057 243 K HA -0.186 4.135 4.320 0.001 0.000 0.207 243 K C 2.163 178.744 176.600 -0.031 0.000 1.049 243 K CA 1.606 57.879 56.287 -0.023 0.000 0.931 243 K CB -0.078 32.413 32.500 -0.015 0.000 0.714 243 K HN 0.189 nan 8.250 nan 0.000 0.440 244 E N 0.854 121.032 120.200 -0.036 0.000 2.077 244 E HA -0.149 4.202 4.350 0.001 0.000 0.193 244 E C 1.926 178.484 176.600 -0.070 0.000 0.989 244 E CA 1.129 57.501 56.400 -0.045 0.000 0.800 244 E CB -0.080 29.592 29.700 -0.047 0.000 0.746 244 E HN 0.302 nan 8.360 nan 0.000 0.452 245 I N 0.638 121.170 120.570 -0.064 0.000 2.226 245 I HA -0.198 3.972 4.170 0.001 0.000 0.245 245 I C 2.194 178.237 176.117 -0.124 0.000 1.100 245 I CA 1.303 62.559 61.300 -0.075 0.000 1.374 245 I CB -1.421 36.585 38.000 0.009 0.000 1.057 245 I HN 0.059 nan 8.210 nan 0.000 0.413 246 A N 0.603 123.361 122.820 -0.102 0.000 1.933 246 A HA -0.201 4.120 4.320 0.001 0.000 0.218 246 A C 2.222 179.753 177.584 -0.090 0.000 1.175 246 A CA 1.479 53.444 52.037 -0.121 0.000 0.628 246 A CB -0.568 18.394 19.000 -0.062 0.000 0.814 246 A HN 0.497 nan 8.150 nan 0.000 0.444 247 E N -0.299 119.864 120.200 -0.062 0.000 2.077 247 E HA -0.153 4.198 4.350 0.001 0.000 0.193 247 E C 1.888 178.438 176.600 -0.083 0.000 0.989 247 E CA 1.236 57.613 56.400 -0.037 0.000 0.800 247 E CB -0.312 29.375 29.700 -0.022 0.000 0.746 247 E HN 0.702 nan 8.360 nan 0.000 0.452 248 I N 1.100 121.563 120.570 -0.178 0.000 2.226 248 I HA -0.273 3.898 4.170 0.001 0.000 0.245 248 I C 2.359 178.316 176.117 -0.267 0.000 1.100 248 I CA 1.001 62.078 61.300 -0.372 0.000 1.374 248 I CB -0.173 37.502 38.000 -0.541 0.000 1.057 248 I HN 0.106 nan 8.210 nan 0.000 0.413 249 L N 0.064 121.157 121.223 -0.217 0.000 2.131 249 L HA -0.233 4.108 4.340 0.001 0.000 0.210 249 L C 2.621 179.508 176.870 0.028 0.000 1.092 249 L CA 1.046 55.774 54.840 -0.187 0.000 0.759 249 L CB -0.525 41.168 42.059 -0.610 0.000 0.903 249 L HN 0.297 nan 8.230 nan 0.000 0.435 250 Q N 0.731 120.550 119.800 0.031 0.000 2.084 250 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 250 Q C 1.944 178.036 176.000 0.154 0.000 0.978 250 Q CA 1.701 57.615 55.803 0.185 0.000 0.844 250 Q CB -0.039 28.811 28.738 0.187 0.000 0.898 250 Q HN 0.442 nan 8.270 nan 0.000 0.426 251 E N -0.918 119.333 120.200 0.086 0.000 2.077 251 E HA -0.141 4.209 4.350 0.001 0.000 0.193 251 E C 1.960 178.642 176.600 0.135 0.000 0.989 251 E CA 1.363 57.825 56.400 0.103 0.000 0.800 251 E CB 0.027 29.799 29.700 0.120 0.000 0.746 251 E HN 0.212 nan 8.360 nan 0.000 0.452 252 V N 1.343 121.358 119.914 0.167 0.000 2.343 252 V HA -0.260 3.861 4.120 0.001 0.000 0.247 252 V C 2.328 178.564 176.094 0.237 0.000 1.051 252 V CA 1.796 64.264 62.300 0.279 0.000 1.036 252 V CB -0.656 31.343 31.823 0.295 0.000 0.654 252 V HN 0.308 nan 8.190 nan 0.000 0.451 253 A N -0.254 122.690 122.820 0.207 0.000 1.972 253 A HA -0.226 4.094 4.320 0.001 0.000 0.219 253 A C 1.872 179.510 177.584 0.090 0.000 1.169 253 A CA 1.923 54.036 52.037 0.128 0.000 0.635 253 A CB -0.470 18.638 19.000 0.181 0.000 0.810 253 A HN 0.548 nan 8.150 nan 0.000 0.446 254 D N -1.300 119.150 120.400 0.083 0.000 2.355 254 D HA 0.019 4.659 4.640 0.001 0.000 0.218 254 D C 1.379 177.651 176.300 -0.047 0.000 1.004 254 D CA 1.265 55.277 54.000 0.021 0.000 0.880 254 D CB 0.115 40.932 40.800 0.027 0.000 0.911 254 D HN 0.423 nan 8.370 nan 0.000 0.528 255 T N -0.985 113.512 114.554 -0.095 0.000 3.056 255 T HA 0.065 4.415 4.350 0.001 0.000 0.241 255 T C 0.078 174.485 174.700 -0.487 0.000 1.006 255 T CA 0.275 62.167 62.100 -0.346 0.000 1.115 255 T CB 0.416 68.956 68.868 -0.547 0.000 0.939 255 T HN -0.016 nan 8.240 nan 0.000 0.462 256 Y N 2.831 123.154 120.300 0.038 0.000 2.364 256 Y HA 0.598 5.149 4.550 0.001 0.000 0.340 256 Y C 0.112 176.012 175.900 -0.000 0.000 0.975 256 Y CA -1.761 56.352 58.100 0.022 0.000 1.089 256 Y CB 1.104 39.584 38.460 0.032 0.000 1.192 256 Y HN 0.234 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.782 118.700 0.137 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.090 53.050 0.066 0.000 0.885 257 N CB 0.000 38.506 38.487 0.032 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667