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 2ven_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWX XXXXKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 K N 3.245 123.666 120.400 0.034 0.000 2.185 3 K HA 0.466 4.750 4.320 -0.060 0.000 0.271 3 K C -2.333 174.308 176.600 0.068 0.000 1.013 3 K CA -1.463 54.850 56.287 0.044 0.000 0.943 3 K CB 0.268 32.797 32.500 0.048 0.000 0.998 3 K HN 0.257 nan 8.250 nan 0.000 0.468 4 P HA -0.040 nan 4.420 nan 0.000 0.286 4 P C -0.956 176.410 177.300 0.110 0.000 1.293 4 P CA -0.523 62.628 63.100 0.085 0.000 0.770 4 P CB 0.425 32.176 31.700 0.085 0.000 1.206 5 Q N 1.022 120.885 119.800 0.106 0.000 2.255 5 Q HA 0.081 4.385 4.340 -0.060 0.000 0.280 5 Q C -1.857 174.220 176.000 0.128 0.000 1.068 5 Q CA -1.287 54.581 55.803 0.109 0.000 0.911 5 Q CB 0.068 28.860 28.738 0.091 0.000 1.157 5 Q HN 0.241 nan 8.270 nan 0.000 0.380 6 P HA 0.159 nan 4.420 nan 0.000 0.272 6 P C -0.680 176.670 177.300 0.083 0.000 1.240 6 P CA 0.123 63.315 63.100 0.153 0.000 0.791 6 P CB 0.841 32.626 31.700 0.142 0.000 0.978 7 I N 0.292 120.916 120.570 0.092 0.000 2.498 7 I HA 0.478 4.612 4.170 -0.060 0.000 0.290 7 I C -0.288 175.867 176.117 0.064 0.000 1.032 7 I CA -0.965 60.365 61.300 0.051 0.000 1.073 7 I CB 2.106 40.175 38.000 0.115 0.000 1.251 7 I HN 0.298 nan 8.210 nan 0.000 0.426 8 A N 5.355 128.170 122.820 -0.008 0.000 2.285 8 A HA 0.884 5.168 4.320 -0.060 0.000 0.310 8 A C -0.568 177.164 177.584 0.245 0.000 1.266 8 A CA -0.424 51.660 52.037 0.078 0.000 0.832 8 A CB 0.892 19.759 19.000 -0.222 0.000 1.163 8 A HN 0.750 nan 8.150 nan 0.000 0.499 9 A N 1.911 124.937 122.820 0.343 0.000 2.355 9 A HA 0.841 5.125 4.320 -0.060 0.000 0.317 9 A C -0.048 177.531 177.584 -0.007 0.000 1.094 9 A CA 0.014 52.141 52.037 0.151 0.000 0.764 9 A CB 1.259 20.306 19.000 0.077 0.000 1.230 9 A HN 2.062 nan 8.150 nan 0.000 0.448 10 A N 2.083 124.649 122.820 -0.424 0.000 2.303 10 A HA 0.662 4.946 4.320 -0.060 0.000 0.320 10 A C -0.403 177.072 177.584 -0.181 0.000 1.192 10 A CA -0.605 51.097 52.037 -0.557 0.000 0.821 10 A CB 0.398 18.729 19.000 -1.115 0.000 1.188 10 A HN 0.835 nan 8.150 nan 0.000 0.492 11 N N 2.257 120.911 118.700 -0.076 0.000 2.511 11 N HA 0.187 4.891 4.740 -0.060 0.000 0.249 11 N C -0.633 174.914 175.510 0.062 0.000 0.971 11 N CA -0.389 52.638 53.050 -0.037 0.000 0.938 11 N CB 0.475 38.873 38.487 -0.149 0.000 1.131 11 N HN 0.779 nan 8.380 nan 0.000 0.505 12 W N 4.056 125.294 121.300 -0.103 0.000 2.210 12 W HA 0.174 4.797 4.660 -0.063 0.000 0.330 12 W C -0.179 176.283 176.519 -0.095 0.000 1.334 12 W CA -0.053 57.250 57.345 -0.070 0.000 1.227 12 W CB 0.737 30.178 29.460 -0.031 0.000 1.178 12 W HN 0.405 nan 8.180 nan 0.000 0.560 21 L N 2.531 123.668 121.223 -0.143 0.000 2.012 21 L HA 0.066 4.370 4.340 -0.060 0.000 0.210 21 L C 2.211 178.888 176.870 -0.320 0.000 1.073 21 L CA 2.897 57.518 54.840 -0.365 0.000 0.748 21 L CB -0.830 40.923 42.059 -0.510 0.000 0.891 21 L HN 0.484 nan 8.230 nan 0.000 0.431 22 S N -0.986 114.572 115.700 -0.236 0.000 2.374 22 S HA -0.261 4.173 4.470 -0.060 0.000 0.227 22 S C 1.931 176.412 174.600 -0.199 0.000 1.037 22 S CA 1.800 59.880 58.200 -0.200 0.000 1.024 22 S CB -0.282 62.830 63.200 -0.146 0.000 0.861 22 S HN 0.622 nan 8.310 nan 0.000 0.456 23 E N 0.544 120.638 120.200 -0.178 0.000 2.107 23 E HA 0.062 4.376 4.350 -0.060 0.000 0.191 23 E C 2.052 178.502 176.600 -0.251 0.000 0.982 23 E CA 0.770 57.071 56.400 -0.166 0.000 0.809 23 E CB -0.196 29.438 29.700 -0.110 0.000 0.756 23 E HN 0.464 nan 8.360 nan 0.000 0.459 24 L N 0.230 121.250 121.223 -0.340 0.000 2.046 24 L HA -0.189 4.115 4.340 -0.060 0.000 0.208 24 L C 2.215 178.529 176.870 -0.926 0.000 1.077 24 L CA 1.023 55.491 54.840 -0.620 0.000 0.747 24 L CB -0.306 41.405 42.059 -0.581 0.000 0.896 24 L HN 0.206 nan 8.230 nan 0.000 0.432 25 I N -0.418 119.796 120.570 -0.594 0.000 2.226 25 I HA -0.296 3.837 4.170 -0.060 0.000 0.245 25 I C 2.078 178.018 176.117 -0.296 0.000 1.100 25 I CA 1.132 62.173 61.300 -0.432 0.000 1.374 25 I CB -0.412 37.419 38.000 -0.281 0.000 1.057 25 I HN 0.261 nan 8.210 nan 0.000 0.413 26 D N 0.758 121.014 120.400 -0.239 0.000 2.133 26 D HA -0.205 4.399 4.640 -0.060 0.000 0.195 26 D C 1.977 178.208 176.300 -0.115 0.000 0.997 26 D CA 1.242 55.153 54.000 -0.148 0.000 0.840 26 D CB -0.320 40.406 40.800 -0.123 0.000 0.947 26 D HN 0.209 nan 8.370 nan 0.000 0.452 27 L N 0.045 121.165 121.223 -0.171 0.000 2.005 27 L HA -0.135 4.169 4.340 -0.060 0.000 0.207 27 L C 2.033 178.964 176.870 0.103 0.000 1.072 27 L CA 1.544 56.347 54.840 -0.060 0.000 0.744 27 L CB -0.711 41.291 42.059 -0.094 0.000 0.895 27 L HN -0.140 nan 8.230 nan 0.000 0.433 28 F N 0.557 120.467 119.950 -0.066 0.000 2.120 28 F HA -0.213 4.278 4.527 -0.060 0.000 0.300 28 F C 2.475 178.189 175.800 -0.144 0.000 1.095 28 F CA 1.156 59.066 58.000 -0.150 0.000 1.249 28 F CB -1.808 36.941 39.000 -0.418 0.000 0.995 28 F HN 0.271 nan 8.300 nan 0.000 0.480 29 N N 0.164 118.891 118.700 0.045 0.000 2.166 29 N HA -0.150 4.554 4.740 -0.060 0.000 0.186 29 N C 2.002 177.580 175.510 0.112 0.000 1.019 29 N CA 1.640 54.726 53.050 0.061 0.000 0.856 29 N CB -0.695 37.776 38.487 -0.027 0.000 0.993 29 N HN 0.338 nan 8.380 nan 0.000 0.426 30 S N -1.122 114.629 115.700 0.084 0.000 2.561 30 S HA 0.045 4.479 4.470 -0.060 0.000 0.225 30 S C 0.658 175.328 174.600 0.116 0.000 0.977 30 S CA 0.054 58.297 58.200 0.072 0.000 0.926 30 S CB -0.314 62.910 63.200 0.040 0.000 0.769 30 S HN 0.008 nan 8.310 nan 0.000 0.533 31 T N 3.176 117.848 114.554 0.196 0.000 2.729 31 T HA 0.347 4.661 4.350 -0.060 0.000 0.296 31 T C -0.255 174.600 174.700 0.257 0.000 0.928 31 T CA -0.191 62.026 62.100 0.195 0.000 1.045 31 T CB 1.066 70.051 68.868 0.195 0.000 0.902 31 T HN 0.212 nan 8.240 nan 0.000 0.500 32 S N 3.770 119.567 115.700 0.162 0.000 2.481 32 S HA 0.329 4.763 4.470 -0.060 0.000 0.276 32 S C 0.242 174.921 174.600 0.133 0.000 1.247 32 S CA -0.492 57.797 58.200 0.147 0.000 1.053 32 S CB -0.097 63.150 63.200 0.078 0.000 0.925 32 S HN 0.503 nan 8.310 nan 0.000 0.491 33 I N 3.937 124.597 120.570 0.150 0.000 2.355 33 I HA 0.302 4.436 4.170 -0.060 0.000 0.288 33 I C 0.574 176.709 176.117 0.030 0.000 0.999 33 I CA -0.406 60.922 61.300 0.048 0.000 1.163 33 I CB 1.239 39.206 38.000 -0.056 0.000 1.316 33 I HN 0.498 nan 8.210 nan 0.000 0.454 34 N N 4.879 123.623 118.700 0.073 0.000 2.270 34 N HA 0.051 4.755 4.740 -0.060 0.000 0.198 34 N C -0.098 175.486 175.510 0.123 0.000 1.117 34 N CA 0.181 53.282 53.050 0.085 0.000 0.845 34 N CB 0.165 38.704 38.487 0.086 0.000 0.980 34 N HN 0.654 nan 8.380 nan 0.000 0.486 35 H N -2.032 117.028 119.070 -0.017 0.000 2.906 35 H HA 0.360 4.880 4.556 -0.061 0.000 0.337 35 H C -1.292 174.021 175.328 -0.024 0.000 1.257 35 H CA -0.652 55.383 56.048 -0.022 0.000 1.192 35 H CB 0.740 30.479 29.762 -0.038 0.000 1.912 35 H HN -0.244 nan 8.280 nan 0.000 0.573 36 D N 0.733 121.132 120.400 -0.001 0.000 2.316 36 D HA 0.375 4.979 4.640 -0.060 0.000 0.245 36 D C -0.974 175.262 176.300 -0.106 0.000 1.171 36 D CA -0.106 53.858 54.000 -0.061 0.000 0.856 36 D CB 0.283 41.099 40.800 0.026 0.000 1.090 36 D HN 0.474 nan 8.370 nan 0.000 0.476 37 V N 3.948 123.732 119.914 -0.215 0.000 2.851 37 V HA 0.239 4.323 4.120 -0.060 0.000 0.290 37 V C -1.599 174.360 176.094 -0.224 0.000 1.330 37 V CA -0.795 61.380 62.300 -0.209 0.000 0.944 37 V CB 1.954 33.579 31.823 -0.329 0.000 1.090 37 V HN 0.515 nan 8.190 nan 0.000 0.436 38 Q N 5.154 124.860 119.800 -0.157 0.000 2.296 38 Q HA 0.492 4.796 4.340 -0.060 0.000 0.263 38 Q C -0.639 175.150 176.000 -0.353 0.000 1.026 38 Q CA 0.232 55.906 55.803 -0.214 0.000 0.912 38 Q CB 0.676 29.347 28.738 -0.111 0.000 1.198 38 Q HN 0.893 nan 8.270 nan 0.000 0.407 39 C N 3.380 122.355 119.300 -0.542 0.000 2.366 39 C HA 0.849 5.273 4.460 -0.060 0.000 0.345 39 C C -0.521 174.106 174.990 -0.605 0.000 1.209 39 C CA -0.798 57.772 59.018 -0.748 0.000 2.050 39 C CB 0.899 27.632 27.740 -1.679 0.000 2.359 39 C HN 0.665 nan 8.230 nan 0.000 0.527 40 V N 2.683 122.370 119.914 -0.379 0.000 2.733 40 V HA 0.502 4.586 4.120 -0.060 0.000 0.306 40 V C -0.730 175.305 176.094 -0.099 0.000 1.084 40 V CA -0.464 61.666 62.300 -0.284 0.000 0.905 40 V CB 1.848 33.451 31.823 -0.366 0.000 1.010 40 V HN 0.645 nan 8.190 nan 0.000 0.424 41 V N 3.674 123.584 119.914 -0.007 0.000 2.350 41 V HA 0.731 4.815 4.120 -0.060 0.000 0.285 41 V C 0.426 176.526 176.094 0.010 0.000 1.014 41 V CA -0.437 61.865 62.300 0.004 0.000 0.831 41 V CB 1.592 33.471 31.823 0.093 0.000 1.000 41 V HN 1.025 nan 8.190 nan 0.000 0.433 42 A N 3.956 126.781 122.820 0.008 0.000 2.301 42 A HA 0.816 5.100 4.320 -0.060 0.000 0.298 42 A C 0.078 177.714 177.584 0.086 0.000 1.185 42 A CA -0.206 51.862 52.037 0.052 0.000 0.830 42 A CB 1.177 20.202 19.000 0.042 0.000 1.112 42 A HN 0.733 nan 8.150 nan 0.000 0.508 43 S N 0.777 116.535 115.700 0.095 0.000 2.549 43 S HA 0.692 5.126 4.470 -0.060 0.000 0.280 43 S C 0.103 174.779 174.600 0.127 0.000 1.109 43 S CA -0.235 58.037 58.200 0.119 0.000 0.905 43 S CB 1.109 64.339 63.200 0.051 0.000 1.081 43 S HN 1.018 nan 8.310 nan 0.000 0.477 44 T N 2.377 117.030 114.554 0.165 0.000 2.860 44 T HA 0.241 4.555 4.350 -0.060 0.000 0.299 44 T C 1.091 175.863 174.700 0.120 0.000 1.045 44 T CA -0.359 61.806 62.100 0.109 0.000 1.071 44 T CB 0.097 68.985 68.868 0.033 0.000 0.985 44 T HN 0.552 nan 8.240 nan 0.000 0.537 45 F N 1.339 121.274 119.950 -0.025 0.000 2.063 45 F HA -0.168 4.322 4.527 -0.062 0.000 0.298 45 F C 2.452 178.242 175.800 -0.017 0.000 1.109 45 F CA 1.770 59.746 58.000 -0.040 0.000 1.212 45 F CB -0.623 38.340 39.000 -0.061 0.000 0.973 45 F HN 0.383 nan 8.300 nan 0.000 0.480 46 V N -0.551 119.458 119.914 0.158 0.000 2.913 46 V HA -0.279 3.804 4.120 -0.060 0.000 0.260 46 V C 1.738 177.954 176.094 0.203 0.000 1.098 46 V CA 2.180 64.559 62.300 0.133 0.000 1.121 46 V CB -0.736 31.185 31.823 0.164 0.000 0.714 46 V HN 0.495 nan 8.190 nan 0.000 0.487 47 H N -1.880 117.184 119.070 -0.010 0.000 2.586 47 H HA 0.218 4.738 4.556 -0.060 0.000 0.273 47 H C 2.048 177.320 175.328 -0.094 0.000 0.997 47 H CA -0.068 55.955 56.048 -0.041 0.000 1.177 47 H CB 0.648 30.404 29.762 -0.012 0.000 1.471 47 H HN 0.333 nan 8.280 nan 0.000 0.538 48 L N 0.562 121.775 121.223 -0.017 0.000 2.046 48 L HA -0.166 4.138 4.340 -0.060 0.000 0.208 48 L C 2.708 179.573 176.870 -0.009 0.000 1.077 48 L CA 1.158 55.962 54.840 -0.061 0.000 0.747 48 L CB -0.212 41.723 42.059 -0.206 0.000 0.896 48 L HN 0.314 nan 8.230 nan 0.000 0.432 49 A N -0.786 122.000 122.820 -0.057 0.000 1.898 49 A HA -0.239 4.045 4.320 -0.060 0.000 0.216 49 A C 2.277 179.892 177.584 0.053 0.000 1.181 49 A CA 1.533 53.626 52.037 0.092 0.000 0.620 49 A CB -0.488 18.532 19.000 0.034 0.000 0.819 49 A HN 0.367 nan 8.150 nan 0.000 0.442 50 M N 0.173 119.758 119.600 -0.025 0.000 2.067 50 M HA -0.131 4.313 4.480 -0.060 0.000 0.260 50 M C 2.008 178.260 176.300 -0.080 0.000 1.069 50 M CA 2.589 57.846 55.300 -0.071 0.000 1.117 50 M CB -1.458 31.058 32.600 -0.140 0.000 1.334 50 M HN 0.429 nan 8.290 nan 0.000 0.407 51 T N 0.717 115.220 114.554 -0.086 0.000 2.684 51 T HA -0.205 4.108 4.350 -0.060 0.000 0.267 51 T C 1.716 176.391 174.700 -0.042 0.000 1.036 51 T CA 2.175 64.220 62.100 -0.091 0.000 1.148 51 T CB -0.350 68.464 68.868 -0.090 0.000 0.863 51 T HN 0.373 nan 8.240 nan 0.000 0.436 52 K N 1.498 121.906 120.400 0.013 0.000 2.152 52 K HA -0.160 4.124 4.320 -0.060 0.000 0.206 52 K C 2.219 178.807 176.600 -0.020 0.000 1.048 52 K CA 1.677 57.979 56.287 0.025 0.000 0.933 52 K CB -0.104 32.465 32.500 0.115 0.000 0.721 52 K HN 0.662 nan 8.250 nan 0.000 0.447 53 E N -0.991 119.195 120.200 -0.023 0.000 2.318 53 E HA -0.081 4.233 4.350 -0.060 0.000 0.193 53 E C 1.645 178.212 176.600 -0.056 0.000 0.998 53 E CA 0.165 56.539 56.400 -0.043 0.000 0.859 53 E CB 0.126 29.806 29.700 -0.033 0.000 0.812 53 E HN 0.103 nan 8.360 nan 0.000 0.492 54 R N 0.276 120.735 120.500 -0.068 0.000 2.146 54 R HA 0.188 4.492 4.340 -0.060 0.000 0.206 54 R C 0.616 176.862 176.300 -0.090 0.000 1.049 54 R CA -0.074 55.975 56.100 -0.086 0.000 1.029 54 R CB -0.353 29.879 30.300 -0.112 0.000 0.949 54 R HN 0.206 nan 8.270 nan 0.000 0.471 55 L N 2.259 123.430 121.223 -0.088 0.000 2.361 55 L HA 0.045 4.349 4.340 -0.060 0.000 0.278 55 L C 0.738 177.573 176.870 -0.058 0.000 1.113 55 L CA 0.513 55.296 54.840 -0.095 0.000 0.849 55 L CB 1.160 43.164 42.059 -0.091 0.000 1.155 55 L HN 0.104 nan 8.230 nan 0.000 0.452 56 S N 2.088 117.757 115.700 -0.052 0.000 2.733 56 S HA 0.133 4.567 4.470 -0.060 0.000 0.247 56 S C 0.596 175.209 174.600 0.020 0.000 1.043 56 S CA -0.286 57.901 58.200 -0.021 0.000 1.066 56 S CB -0.447 62.730 63.200 -0.039 0.000 1.045 56 S HN 0.717 nan 8.310 nan 0.000 0.586 57 H N 5.039 124.062 119.070 -0.078 0.000 3.046 57 H HA 0.186 4.706 4.556 -0.060 0.000 0.303 57 H C -1.659 173.736 175.328 0.111 0.000 1.002 57 H CA -0.692 55.357 56.048 0.002 0.000 1.460 57 H CB 1.397 31.124 29.762 -0.059 0.000 1.493 57 H HN 0.188 nan 8.280 nan 0.000 0.559 58 P HA -0.043 nan 4.420 nan 0.000 0.233 58 P C 0.600 178.047 177.300 0.245 0.000 1.167 58 P CA 0.806 64.008 63.100 0.170 0.000 0.770 58 P CB 0.352 32.078 31.700 0.044 0.000 0.837 59 K N -1.230 119.451 120.400 0.469 0.000 2.487 59 K HA 0.115 4.399 4.320 -0.060 0.000 0.192 59 K C 0.127 176.711 176.600 -0.026 0.000 1.027 59 K CA 0.184 56.584 56.287 0.189 0.000 1.054 59 K CB -0.120 32.457 32.500 0.129 0.000 0.824 59 K HN 0.154 nan 8.250 nan 0.000 0.510 60 F N 0.513 120.442 119.950 -0.034 0.000 2.458 60 F HA 0.271 4.763 4.527 -0.059 0.000 0.330 60 F C 0.168 175.897 175.800 -0.118 0.000 1.082 60 F CA -1.230 56.701 58.000 -0.114 0.000 0.995 60 F CB 1.474 40.430 39.000 -0.072 0.000 1.170 60 F HN -0.312 nan 8.300 nan 0.000 0.478 61 V N 0.740 120.618 119.914 -0.060 0.000 2.962 61 V HA 0.653 4.737 4.120 -0.060 0.000 0.313 61 V C -0.581 175.464 176.094 -0.081 0.000 1.099 61 V CA -1.114 61.116 62.300 -0.117 0.000 0.971 61 V CB 1.788 33.399 31.823 -0.355 0.000 1.028 61 V HN 0.541 nan 8.190 nan 0.000 0.430 62 I N 2.948 123.524 120.570 0.011 0.000 2.519 62 I HA 0.709 4.843 4.170 -0.060 0.000 0.287 62 I C 0.711 176.900 176.117 0.120 0.000 1.047 62 I CA 0.355 61.692 61.300 0.062 0.000 1.381 62 I CB 1.425 39.481 38.000 0.093 0.000 1.417 62 I HN 1.049 nan 8.210 nan 0.000 0.540 63 A N 4.760 127.662 122.820 0.137 0.000 2.365 63 A HA 0.910 5.194 4.320 -0.060 0.000 0.318 63 A C -0.262 177.436 177.584 0.190 0.000 1.091 63 A CA -0.552 51.626 52.037 0.235 0.000 0.763 63 A CB 1.179 20.320 19.000 0.235 0.000 1.248 63 A HN 0.800 nan 8.150 nan 0.000 0.442 64 A N 1.133 124.087 122.820 0.224 0.000 2.249 64 A HA 0.694 4.978 4.320 -0.060 0.000 0.281 64 A C -0.017 177.619 177.584 0.087 0.000 1.127 64 A CA -0.273 51.855 52.037 0.151 0.000 0.833 64 A CB 0.400 19.498 19.000 0.164 0.000 1.140 64 A HN 0.828 nan 8.150 nan 0.000 0.502 65 Q N -0.801 119.024 119.800 0.041 0.000 2.289 65 Q HA 0.412 4.716 4.340 -0.060 0.000 0.270 65 Q C -0.698 175.267 176.000 -0.057 0.000 1.038 65 Q CA -0.390 55.406 55.803 -0.011 0.000 0.812 65 Q CB 1.727 30.454 28.738 -0.019 0.000 1.300 65 Q HN 0.885 nan 8.270 nan 0.000 0.427 66 N N -0.594 118.053 118.700 -0.088 0.000 2.936 66 N HA -0.238 4.466 4.740 -0.060 0.000 0.236 66 N C -0.378 175.050 175.510 -0.137 0.000 0.930 66 N CA 0.501 53.478 53.050 -0.122 0.000 0.966 66 N CB -0.723 37.668 38.487 -0.159 0.000 1.090 66 N HN 0.661 nan 8.380 nan 0.000 0.592 67 A N 0.513 123.250 122.820 -0.138 0.000 2.546 67 A HA 0.482 4.766 4.320 -0.060 0.000 0.243 67 A C 1.372 178.862 177.584 -0.157 0.000 1.063 67 A CA 1.011 52.960 52.037 -0.147 0.000 0.757 67 A CB 0.259 19.172 19.000 -0.145 0.000 0.991 67 A HN 0.482 nan 8.150 nan 0.000 0.503 68 G N 1.480 110.201 108.800 -0.131 0.000 3.443 68 G HA2 0.100 4.024 3.960 -0.060 0.000 0.252 68 G HA3 0.100 4.024 3.960 -0.060 0.000 0.252 68 G C 0.265 175.111 174.900 -0.091 0.000 1.015 68 G CA -0.100 44.933 45.100 -0.112 0.000 0.891 68 G HN 0.740 nan 8.290 nan 0.000 0.510 69 N N 0.846 119.493 118.700 -0.088 0.000 2.399 69 N HA 0.450 5.154 4.740 -0.060 0.000 0.295 69 N C 1.336 176.818 175.510 -0.046 0.000 1.048 69 N CA 0.177 53.188 53.050 -0.064 0.000 0.886 69 N CB 2.090 40.535 38.487 -0.069 0.000 1.185 69 N HN -0.083 nan 8.380 nan 0.000 0.487 70 A N 3.435 126.239 122.820 -0.027 0.000 1.877 70 A HA -0.157 4.127 4.320 -0.060 0.000 0.216 70 A C 1.422 179.017 177.584 0.019 0.000 1.186 70 A CA 1.513 53.549 52.037 -0.002 0.000 0.620 70 A CB -0.313 18.687 19.000 0.001 0.000 0.822 70 A HN 0.791 nan 8.150 nan 0.000 0.443 71 D N 0.393 120.800 120.400 0.011 0.000 2.144 71 D HA 0.069 4.673 4.640 -0.060 0.000 0.199 71 D C 1.412 177.735 176.300 0.039 0.000 0.984 71 D CA 1.162 55.177 54.000 0.025 0.000 0.834 71 D CB -0.621 40.185 40.800 0.011 0.000 0.955 71 D HN 0.480 nan 8.370 nan 0.000 0.465 81 A N -0.583 122.340 122.820 0.171 0.000 1.908 81 A HA -0.171 4.113 4.320 -0.060 0.000 0.218 81 A C 2.313 179.986 177.584 0.149 0.000 1.181 81 A CA 2.612 54.736 52.037 0.145 0.000 0.627 81 A CB -0.602 18.453 19.000 0.092 0.000 0.818 81 A HN 0.389 nan 8.150 nan 0.000 0.445 82 S N -0.600 115.189 115.700 0.149 0.000 2.368 82 S HA -0.050 4.384 4.470 -0.060 0.000 0.224 82 S C 1.849 176.575 174.600 0.209 0.000 1.029 82 S CA 1.262 59.558 58.200 0.159 0.000 0.988 82 S CB -0.425 62.861 63.200 0.143 0.000 0.838 82 S HN 0.503 nan 8.310 nan 0.000 0.462 83 L N 1.206 122.579 121.223 0.250 0.000 2.012 83 L HA -0.158 4.146 4.340 -0.060 0.000 0.210 83 L C 2.616 179.656 176.870 0.285 0.000 1.073 83 L CA 1.156 56.182 54.840 0.310 0.000 0.748 83 L CB -0.446 41.867 42.059 0.424 0.000 0.891 83 L HN 0.154 nan 8.230 nan 0.000 0.431 84 K N -0.208 120.319 120.400 0.211 0.000 2.009 84 K HA -0.246 4.038 4.320 -0.060 0.000 0.210 84 K C 1.807 178.441 176.600 0.057 0.000 1.049 84 K CA 1.724 58.016 56.287 0.009 0.000 0.929 84 K CB -0.644 31.820 32.500 -0.061 0.000 0.714 84 K HN 0.220 nan 8.250 nan 0.000 0.440 85 D N -0.027 120.435 120.400 0.104 0.000 2.221 85 D HA -0.157 4.447 4.640 -0.060 0.000 0.204 85 D C 1.452 177.828 176.300 0.127 0.000 0.982 85 D CA 0.554 54.612 54.000 0.096 0.000 0.857 85 D CB -0.108 40.755 40.800 0.106 0.000 0.934 85 D HN 0.114 nan 8.370 nan 0.000 0.475 86 F N -0.450 119.514 119.950 0.023 0.000 2.780 86 F HA 0.220 4.710 4.527 -0.062 0.000 0.299 86 F C 1.569 177.372 175.800 0.004 0.000 1.146 86 F CA 1.021 59.029 58.000 0.012 0.000 1.428 86 F CB 0.452 39.461 39.000 0.015 0.000 1.115 86 F HN 0.055 nan 8.300 nan 0.000 0.583 87 G N 0.919 109.750 108.800 0.051 0.000 2.130 87 G HA2 -0.190 3.734 3.960 -0.060 0.000 0.216 87 G HA3 -0.190 3.734 3.960 -0.060 0.000 0.216 87 G C -0.471 174.469 174.900 0.067 0.000 0.999 87 G CA 0.085 45.177 45.100 -0.013 0.000 0.686 87 G HN 0.242 nan 8.290 nan 0.000 0.515 88 V N 0.200 120.200 119.914 0.144 0.000 2.370 88 V HA 0.437 4.521 4.120 -0.060 0.000 0.283 88 V C 0.787 176.892 176.094 0.018 0.000 1.023 88 V CA 0.017 62.428 62.300 0.186 0.000 0.857 88 V CB 1.450 33.462 31.823 0.316 0.000 0.985 88 V HN 0.376 nan 8.190 nan 0.000 0.443 89 N N 2.393 121.136 118.700 0.071 0.000 2.181 89 N HA 0.188 4.892 4.740 -0.060 0.000 0.207 89 N C -0.623 174.936 175.510 0.082 0.000 1.182 89 N CA -0.175 52.789 53.050 -0.142 0.000 0.893 89 N CB 0.574 39.066 38.487 0.009 0.000 1.032 89 N HN 0.598 nan 8.380 nan 0.000 0.513 90 W N 0.895 122.310 121.300 0.193 0.000 2.781 90 W HA 0.670 5.304 4.660 -0.043 0.000 0.345 90 W C -0.643 176.103 176.519 0.379 0.000 1.085 90 W CA -0.711 56.809 57.345 0.291 0.000 1.198 90 W CB 1.148 30.698 29.460 0.149 0.000 1.423 90 W HN -0.307 nan 8.180 nan 0.000 0.532 91 I N 1.447 122.279 120.570 0.437 0.000 2.752 91 I HA 0.513 4.647 4.170 -0.060 0.000 0.295 91 I C -1.514 174.680 176.117 0.127 0.000 1.219 91 I CA -1.013 60.394 61.300 0.178 0.000 1.030 91 I CB 1.696 39.607 38.000 -0.148 0.000 1.259 91 I HN 0.070 nan 8.210 nan 0.000 0.423 92 V N 7.298 127.261 119.914 0.081 0.000 2.435 92 V HA 0.563 4.647 4.120 -0.060 0.000 0.290 92 V C -0.278 175.818 176.094 0.003 0.000 1.030 92 V CA -0.424 61.911 62.300 0.059 0.000 0.881 92 V CB 1.466 33.321 31.823 0.053 0.000 0.983 92 V HN 0.474 nan 8.190 nan 0.000 0.445 93 L N 2.829 124.054 121.223 0.005 0.000 2.371 93 L HA 0.789 5.093 4.340 -0.060 0.000 0.262 93 L C 0.999 177.877 176.870 0.013 0.000 1.006 93 L CA -0.359 54.469 54.840 -0.019 0.000 0.818 93 L CB 2.055 44.079 42.059 -0.058 0.000 1.354 93 L HN 0.824 nan 8.230 nan 0.000 0.415 94 G N -0.216 108.588 108.800 0.007 0.000 2.155 94 G HA2 -0.271 3.653 3.960 -0.060 0.000 0.257 94 G HA3 -0.271 3.653 3.960 -0.060 0.000 0.257 94 G C 0.353 175.280 174.900 0.045 0.000 0.983 94 G CA 0.241 45.350 45.100 0.015 0.000 0.676 94 G HN 0.798 nan 8.290 nan 0.000 0.528 95 H N 1.133 120.186 119.070 -0.028 0.000 3.016 95 H HA 0.186 4.704 4.556 -0.063 0.000 0.345 95 H C 2.255 177.578 175.328 -0.008 0.000 1.066 95 H CA 1.172 57.208 56.048 -0.021 0.000 1.390 95 H CB 0.825 30.571 29.762 -0.027 0.000 1.344 95 H HN 0.428 nan 8.280 nan 0.000 0.605 96 S N 3.162 118.662 115.700 -0.333 0.000 2.381 96 S HA -0.303 4.131 4.470 -0.060 0.000 0.230 96 S C 1.749 176.332 174.600 -0.029 0.000 1.052 96 S CA 1.623 59.779 58.200 -0.073 0.000 1.068 96 S CB -0.309 62.864 63.200 -0.044 0.000 0.918 96 S HN 0.856 nan 8.310 nan 0.000 0.448 97 E N 2.197 122.293 120.200 -0.174 0.000 2.204 97 E HA -0.175 4.139 4.350 -0.060 0.000 0.194 97 E C 1.856 178.290 176.600 -0.277 0.000 0.989 97 E CA 0.765 56.754 56.400 -0.685 0.000 0.824 97 E CB -0.448 28.966 29.700 -0.476 0.000 0.756 97 E HN 0.429 nan 8.360 nan 0.000 0.477 98 R N 1.115 121.610 120.500 -0.009 0.000 2.096 98 R HA -0.003 4.301 4.340 -0.060 0.000 0.235 98 R C 2.481 178.811 176.300 0.050 0.000 1.127 98 R CA 1.404 57.555 56.100 0.086 0.000 0.968 98 R CB -0.698 29.604 30.300 0.003 0.000 0.861 98 R HN 0.357 nan 8.270 nan 0.000 0.440 99 R N -0.020 120.485 120.500 0.007 0.000 2.052 99 R HA -0.016 4.288 4.340 -0.060 0.000 0.226 99 R C 2.401 178.758 176.300 0.094 0.000 1.145 99 R CA 1.400 57.531 56.100 0.052 0.000 0.952 99 R CB -0.526 29.820 30.300 0.077 0.000 0.847 99 R HN 0.445 nan 8.270 nan 0.000 0.431 100 W N 0.163 121.499 121.300 0.061 0.000 2.518 100 W HA -0.056 4.567 4.660 -0.061 0.000 0.273 100 W C 1.088 177.639 176.519 0.053 0.000 1.247 100 W CA 0.358 57.730 57.345 0.045 0.000 1.288 100 W CB -0.355 29.127 29.460 0.036 0.000 1.107 100 W HN 0.085 nan 8.180 nan 0.000 0.586 101 Y N -0.010 120.006 120.300 -0.473 0.000 2.447 101 Y HA 0.085 4.598 4.550 -0.062 0.000 0.286 101 Y C 2.273 177.891 175.900 -0.470 0.000 1.153 101 Y CA 1.049 58.789 58.100 -0.600 0.000 1.241 101 Y CB -1.020 36.677 38.460 -1.273 0.000 1.284 101 Y HN -0.252 nan 8.280 nan 0.000 0.520 102 Y N 0.410 120.610 120.300 -0.166 0.000 2.516 102 Y HA 0.194 4.708 4.550 -0.060 0.000 0.291 102 Y C 1.978 177.797 175.900 -0.136 0.000 1.131 102 Y CA 1.086 59.099 58.100 -0.146 0.000 1.281 102 Y CB -0.195 38.225 38.460 -0.067 0.000 1.013 102 Y HN 0.366 nan 8.280 nan 0.000 0.554 103 G N 0.210 109.013 108.800 0.005 0.000 2.141 103 G HA2 -0.256 3.668 3.960 -0.060 0.000 0.231 103 G HA3 -0.256 3.668 3.960 -0.060 0.000 0.231 103 G C -0.189 174.720 174.900 0.014 0.000 0.984 103 G CA -0.234 44.863 45.100 -0.005 0.000 0.660 103 G HN 0.387 nan 8.290 nan 0.000 0.525 104 E N 2.331 122.548 120.200 0.029 0.000 2.159 104 E HA 0.354 4.668 4.350 -0.060 0.000 0.272 104 E C 1.244 177.851 176.600 0.012 0.000 1.138 104 E CA 0.493 56.900 56.400 0.011 0.000 0.915 104 E CB 0.453 30.155 29.700 0.002 0.000 1.028 104 E HN 0.521 nan 8.360 nan 0.000 0.423 105 T N 0.931 115.488 114.554 0.006 0.000 2.788 105 T HA 0.063 4.377 4.350 -0.060 0.000 0.287 105 T C 1.175 175.877 174.700 0.005 0.000 1.007 105 T CA -0.792 61.313 62.100 0.009 0.000 1.005 105 T CB 0.717 69.589 68.868 0.005 0.000 1.012 105 T HN 0.218 nan 8.240 nan 0.000 0.530 106 N N 0.864 119.568 118.700 0.007 0.000 2.091 106 N HA -0.135 4.568 4.740 -0.060 0.000 0.193 106 N C 1.684 177.193 175.510 -0.003 0.000 1.021 106 N CA 1.613 54.663 53.050 0.001 0.000 0.862 106 N CB -0.486 38.002 38.487 0.002 0.000 1.018 106 N HN 0.713 nan 8.380 nan 0.000 0.429 107 E N 0.165 120.364 120.200 -0.001 0.000 2.112 107 E HA 0.112 4.426 4.350 -0.060 0.000 0.190 107 E C 2.071 178.665 176.600 -0.011 0.000 0.979 107 E CA 0.200 56.599 56.400 -0.002 0.000 0.814 107 E CB -0.122 29.579 29.700 0.002 0.000 0.762 107 E HN 0.347 nan 8.360 nan 0.000 0.460 108 I N 0.062 120.624 120.570 -0.013 0.000 2.179 108 I HA -0.270 3.864 4.170 -0.060 0.000 0.242 108 I C 1.959 178.057 176.117 -0.031 0.000 1.088 108 I CA 0.808 62.094 61.300 -0.022 0.000 1.357 108 I CB -0.170 37.818 38.000 -0.021 0.000 1.051 108 I HN 0.013 nan 8.210 nan 0.000 0.409 109 V N 0.953 120.851 119.914 -0.027 0.000 2.261 109 V HA -0.304 3.780 4.120 -0.060 0.000 0.246 109 V C 2.749 178.817 176.094 -0.043 0.000 1.047 109 V CA 1.919 64.198 62.300 -0.035 0.000 1.015 109 V CB -1.211 30.597 31.823 -0.024 0.000 0.642 109 V HN 0.503 nan 8.190 nan 0.000 0.446 110 A N 0.154 122.954 122.820 -0.033 0.000 1.903 110 A HA -0.341 3.943 4.320 -0.060 0.000 0.219 110 A C 1.990 179.548 177.584 -0.043 0.000 1.191 110 A CA 2.497 54.513 52.037 -0.034 0.000 0.638 110 A CB -0.771 18.222 19.000 -0.012 0.000 0.823 110 A HN 0.564 nan 8.150 nan 0.000 0.451 111 D N -0.591 119.787 120.400 -0.037 0.000 2.117 111 D HA -0.088 4.516 4.640 -0.060 0.000 0.198 111 D C 2.009 178.275 176.300 -0.057 0.000 0.982 111 D CA 1.358 55.335 54.000 -0.040 0.000 0.828 111 D CB -0.285 40.496 40.800 -0.032 0.000 0.967 111 D HN 0.526 nan 8.370 nan 0.000 0.464 112 K N 0.388 120.748 120.400 -0.068 0.000 2.063 112 K HA -0.085 4.199 4.320 -0.060 0.000 0.208 112 K C 2.173 178.708 176.600 -0.109 0.000 1.048 112 K CA 0.682 56.914 56.287 -0.092 0.000 0.928 112 K CB -0.148 32.294 32.500 -0.097 0.000 0.713 112 K HN 0.013 nan 8.250 nan 0.000 0.442 113 V N 1.408 121.262 119.914 -0.100 0.000 2.343 113 V HA -0.267 3.817 4.120 -0.060 0.000 0.247 113 V C 2.381 178.407 176.094 -0.114 0.000 1.051 113 V CA 2.104 64.333 62.300 -0.118 0.000 1.036 113 V CB -0.689 31.056 31.823 -0.130 0.000 0.654 113 V HN 0.373 nan 8.190 nan 0.000 0.451 114 A N -0.159 122.607 122.820 -0.091 0.000 1.898 114 A HA -0.037 4.247 4.320 -0.060 0.000 0.216 114 A C 2.415 179.966 177.584 -0.055 0.000 1.181 114 A CA 1.895 53.889 52.037 -0.072 0.000 0.620 114 A CB -0.728 18.242 19.000 -0.049 0.000 0.819 114 A HN 0.552 nan 8.150 nan 0.000 0.442 115 A N -0.017 122.769 122.820 -0.058 0.000 1.902 115 A HA 0.165 4.449 4.320 -0.060 0.000 0.217 115 A C 2.514 180.072 177.584 -0.043 0.000 1.181 115 A CA 2.089 54.099 52.037 -0.046 0.000 0.623 115 A CB -1.048 17.918 19.000 -0.057 0.000 0.818 115 A HN 1.021 nan 8.150 nan 0.000 0.443 116 A N -0.457 122.302 122.820 -0.102 0.000 1.883 116 A HA -0.042 4.242 4.320 -0.060 0.000 0.217 116 A C 2.233 179.860 177.584 0.071 0.000 1.186 116 A CA 1.889 53.847 52.037 -0.131 0.000 0.624 116 A CB -1.115 17.705 19.000 -0.299 0.000 0.822 116 A HN 0.429 nan 8.150 nan 0.000 0.444 117 V N -0.068 119.844 119.914 -0.003 0.000 2.282 117 V HA -0.313 3.771 4.120 -0.060 0.000 0.249 117 V C 3.019 179.128 176.094 0.025 0.000 1.057 117 V CA 2.161 64.459 62.300 -0.004 0.000 1.032 117 V CB -1.249 30.527 31.823 -0.077 0.000 0.645 117 V HN 0.633 nan 8.190 nan 0.000 0.447 118 A N -1.058 121.774 122.820 0.020 0.000 2.067 118 A HA -0.140 4.143 4.320 -0.060 0.000 0.219 118 A C 2.295 179.914 177.584 0.058 0.000 1.158 118 A CA 1.824 53.877 52.037 0.026 0.000 0.661 118 A CB -0.410 18.599 19.000 0.014 0.000 0.801 118 A HN 0.498 nan 8.150 nan 0.000 0.452 119 S N -1.536 114.237 115.700 0.121 0.000 2.593 119 S HA 0.361 4.795 4.470 -0.060 0.000 0.217 119 S C 1.237 175.926 174.600 0.148 0.000 0.966 119 S CA 0.733 59.043 58.200 0.183 0.000 0.914 119 S CB 0.034 63.413 63.200 0.298 0.000 0.776 119 S HN 1.567 nan 8.310 nan 0.000 0.523 120 G N 0.993 109.845 108.800 0.087 0.000 2.130 120 G HA2 -0.223 3.701 3.960 -0.060 0.000 0.216 120 G HA3 -0.223 3.701 3.960 -0.060 0.000 0.216 120 G C -0.147 174.648 174.900 -0.175 0.000 0.999 120 G CA -0.576 44.491 45.100 -0.056 0.000 0.686 120 G HN 0.394 nan 8.290 nan 0.000 0.515 121 F N 0.589 120.482 119.950 -0.095 0.000 2.379 121 F HA 0.705 5.193 4.527 -0.064 0.000 0.332 121 F C 1.114 176.750 175.800 -0.274 0.000 1.096 121 F CA -0.840 57.073 58.000 -0.146 0.000 1.105 121 F CB 1.032 39.974 39.000 -0.097 0.000 1.189 121 F HN -0.071 nan 8.300 nan 0.000 0.515 122 M N 3.242 122.643 119.600 -0.331 0.000 2.185 122 M HA 0.319 4.763 4.480 -0.060 0.000 0.357 122 M C -0.789 175.273 176.300 -0.398 0.000 1.260 122 M CA -0.343 54.556 55.300 -0.670 0.000 1.124 122 M CB 1.024 32.544 32.600 -1.800 0.000 1.600 122 M HN 0.176 nan 8.290 nan 0.000 0.467 123 V N 5.387 125.136 119.914 -0.275 0.000 2.487 123 V HA 0.472 4.556 4.120 -0.060 0.000 0.298 123 V C -0.108 175.965 176.094 -0.036 0.000 1.028 123 V CA -0.664 61.576 62.300 -0.100 0.000 0.860 123 V CB 2.120 33.874 31.823 -0.115 0.000 0.991 123 V HN 0.686 nan 8.190 nan 0.000 0.427 124 I N 4.468 125.086 120.570 0.080 0.000 2.291 124 I HA 0.597 4.731 4.170 -0.060 0.000 0.290 124 I C 0.524 176.675 176.117 0.057 0.000 1.050 124 I CA -0.120 61.247 61.300 0.112 0.000 1.245 124 I CB 1.204 39.325 38.000 0.200 0.000 1.405 124 I HN 0.683 nan 8.210 nan 0.000 0.478 125 A N 6.321 129.156 122.820 0.024 0.000 2.271 125 A HA 0.598 4.882 4.320 -0.060 0.000 0.317 125 A C -0.498 177.102 177.584 0.027 0.000 1.245 125 A CA -0.396 51.643 52.037 0.003 0.000 0.857 125 A CB 0.589 19.559 19.000 -0.050 0.000 1.175 125 A HN 0.764 nan 8.150 nan 0.000 0.512 126 C N 3.277 122.595 119.300 0.031 0.000 2.350 126 C HA 0.769 5.193 4.460 -0.060 0.000 0.348 126 C C 0.344 175.335 174.990 0.003 0.000 1.260 126 C CA -0.409 58.624 59.018 0.025 0.000 1.966 126 C CB -0.613 27.151 27.740 0.041 0.000 2.380 126 C HN 0.763 nan 8.230 nan 0.000 0.535 127 I N 0.494 121.065 120.570 0.002 0.000 3.095 127 I HA 1.022 5.156 4.170 -0.060 0.000 0.310 127 I C -0.241 175.878 176.117 0.003 0.000 1.196 127 I CA -0.493 60.818 61.300 0.019 0.000 0.985 127 I CB 2.317 40.344 38.000 0.045 0.000 1.250 127 I HN 0.812 nan 8.210 nan 0.000 0.446 128 G N 2.361 111.180 108.800 0.032 0.000 2.384 128 G HA2 0.375 4.299 3.960 -0.060 0.000 0.300 128 G HA3 0.375 4.299 3.960 -0.060 0.000 0.300 128 G C -2.042 172.903 174.900 0.075 0.000 1.582 128 G CA -0.618 44.478 45.100 -0.007 0.000 0.875 128 G HN 0.992 nan 8.290 nan 0.000 0.628 129 E N 0.002 120.302 120.200 0.166 0.000 2.212 129 E HA 0.687 5.001 4.350 -0.060 0.000 0.270 129 E C 0.427 177.164 176.600 0.227 0.000 0.956 129 E CA -0.252 56.263 56.400 0.192 0.000 0.825 129 E CB 1.506 31.340 29.700 0.225 0.000 1.167 129 E HN 0.822 nan 8.360 nan 0.000 0.400 130 T N -0.188 114.466 114.554 0.166 0.000 2.754 130 T HA 0.120 4.434 4.350 -0.060 0.000 0.286 130 T C 1.327 176.145 174.700 0.196 0.000 0.997 130 T CA -0.495 61.695 62.100 0.150 0.000 0.982 130 T CB 0.649 69.548 68.868 0.052 0.000 1.027 130 T HN 0.437 nan 8.240 nan 0.000 0.529 131 L N 0.450 121.765 121.223 0.153 0.000 1.989 131 L HA -0.077 4.227 4.340 -0.060 0.000 0.211 131 L C 2.907 179.762 176.870 -0.025 0.000 1.071 131 L CA 1.943 56.822 54.840 0.066 0.000 0.749 131 L CB -1.104 40.989 42.059 0.058 0.000 0.890 131 L HN 0.912 nan 8.230 nan 0.000 0.431 132 Q N -0.670 119.125 119.800 -0.008 0.000 2.124 132 Q HA -0.245 4.059 4.340 -0.060 0.000 0.202 132 Q C 2.073 178.065 176.000 -0.014 0.000 0.977 132 Q CA 1.998 57.789 55.803 -0.020 0.000 0.850 132 Q CB -0.022 28.708 28.738 -0.013 0.000 0.901 132 Q HN 0.680 nan 8.270 nan 0.000 0.429 133 E N 0.007 120.214 120.200 0.012 0.000 2.058 133 E HA -0.232 4.082 4.350 -0.060 0.000 0.194 133 E C 2.088 178.690 176.600 0.004 0.000 0.997 133 E CA 1.206 57.620 56.400 0.023 0.000 0.801 133 E CB -0.123 29.612 29.700 0.059 0.000 0.746 133 E HN 0.196 nan 8.360 nan 0.000 0.450 134 R N 1.149 121.637 120.500 -0.019 0.000 2.081 134 R HA -0.170 4.134 4.340 -0.060 0.000 0.235 134 R C 1.961 178.181 176.300 -0.133 0.000 1.131 134 R CA 1.616 57.656 56.100 -0.101 0.000 0.960 134 R CB 0.052 30.170 30.300 -0.304 0.000 0.856 134 R HN 0.164 nan 8.270 nan 0.000 0.436 135 E N -0.071 120.051 120.200 -0.130 0.000 2.072 135 E HA -0.128 4.185 4.350 -0.060 0.000 0.191 135 E C 1.576 178.134 176.600 -0.070 0.000 0.985 135 E CA 1.535 57.867 56.400 -0.113 0.000 0.801 135 E CB 0.027 29.669 29.700 -0.096 0.000 0.750 135 E HN 0.442 nan 8.360 nan 0.000 0.452 136 S N -0.333 115.337 115.700 -0.049 0.000 2.701 136 S HA 0.165 4.599 4.470 -0.060 0.000 0.220 136 S C 1.346 175.932 174.600 -0.023 0.000 0.954 136 S CA 0.241 58.423 58.200 -0.030 0.000 0.936 136 S CB 0.200 63.389 63.200 -0.019 0.000 0.777 136 S HN 0.356 nan 8.310 nan 0.000 0.518 137 G N 1.509 110.291 108.800 -0.031 0.000 2.246 137 G HA2 -0.287 3.637 3.960 -0.060 0.000 0.273 137 G HA3 -0.287 3.637 3.960 -0.060 0.000 0.273 137 G C 0.401 175.300 174.900 -0.002 0.000 1.055 137 G CA 0.211 45.299 45.100 -0.020 0.000 0.851 137 G HN 0.578 nan 8.290 nan 0.000 0.500 138 R N -0.647 119.856 120.500 0.005 0.000 2.546 138 R HA 0.266 4.570 4.340 -0.060 0.000 0.320 138 R C 2.266 178.589 176.300 0.038 0.000 1.021 138 R CA 0.549 56.660 56.100 0.019 0.000 1.088 138 R CB 0.059 30.370 30.300 0.018 0.000 1.278 138 R HN 0.315 nan 8.270 nan 0.000 0.557 139 T N 0.834 115.416 114.554 0.048 0.000 2.607 139 T HA -0.271 4.043 4.350 -0.060 0.000 0.267 139 T C 2.034 176.773 174.700 0.066 0.000 1.049 139 T CA 1.992 64.145 62.100 0.089 0.000 1.162 139 T CB -0.198 68.733 68.868 0.105 0.000 0.863 139 T HN 0.425 nan 8.240 nan 0.000 0.424 140 A N 0.607 123.450 122.820 0.038 0.000 1.877 140 A HA -0.058 4.226 4.320 -0.060 0.000 0.216 140 A C 2.604 180.192 177.584 0.005 0.000 1.186 140 A CA 1.767 53.815 52.037 0.018 0.000 0.620 140 A CB -1.214 17.799 19.000 0.021 0.000 0.822 140 A HN 0.354 nan 8.150 nan 0.000 0.443 141 V N -0.371 119.551 119.914 0.014 0.000 2.343 141 V HA -0.181 3.903 4.120 -0.060 0.000 0.247 141 V C 2.401 178.493 176.094 -0.002 0.000 1.051 141 V CA 2.382 64.687 62.300 0.008 0.000 1.036 141 V CB -0.379 31.454 31.823 0.018 0.000 0.654 141 V HN 0.319 nan 8.190 nan 0.000 0.451 142 V N -0.201 119.722 119.914 0.015 0.000 2.237 142 V HA -0.198 3.886 4.120 -0.060 0.000 0.245 142 V C 2.504 178.601 176.094 0.005 0.000 1.046 142 V CA 2.220 64.532 62.300 0.021 0.000 1.007 142 V CB -0.489 31.364 31.823 0.050 0.000 0.638 142 V HN 0.444 nan 8.190 nan 0.000 0.445 143 V N -0.098 119.829 119.914 0.022 0.000 2.332 143 V HA -0.261 3.823 4.120 -0.060 0.000 0.248 143 V C 2.257 178.282 176.094 -0.116 0.000 1.055 143 V CA 2.035 64.341 62.300 0.010 0.000 1.038 143 V CB -0.592 31.270 31.823 0.065 0.000 0.651 143 V HN 0.448 nan 8.190 nan 0.000 0.450 144 L N -0.554 120.564 121.223 -0.175 0.000 2.217 144 L HA -0.094 4.210 4.340 -0.060 0.000 0.211 144 L C 2.550 179.194 176.870 -0.376 0.000 1.107 144 L CA 1.398 56.000 54.840 -0.398 0.000 0.783 144 L CB -0.881 40.961 42.059 -0.361 0.000 0.919 144 L HN 0.346 nan 8.230 nan 0.000 0.442 145 T N -0.830 113.622 114.554 -0.170 0.000 2.777 145 T HA -0.194 4.120 4.350 -0.060 0.000 0.266 145 T C 1.891 176.533 174.700 -0.098 0.000 1.040 145 T CA 1.162 63.203 62.100 -0.098 0.000 1.141 145 T CB -0.120 68.728 68.868 -0.033 0.000 0.868 145 T HN 0.363 nan 8.240 nan 0.000 0.444 146 Q N 0.256 120.001 119.800 -0.091 0.000 2.061 146 Q HA -0.022 4.282 4.340 -0.060 0.000 0.204 146 Q C 2.323 178.262 176.000 -0.102 0.000 0.984 146 Q CA 1.316 57.078 55.803 -0.068 0.000 0.846 146 Q CB -0.293 28.424 28.738 -0.035 0.000 0.902 146 Q HN 0.467 nan 8.270 nan 0.000 0.421 147 I N 0.045 120.491 120.570 -0.207 0.000 2.546 147 I HA -0.180 3.953 4.170 -0.060 0.000 0.255 147 I C 1.974 177.954 176.117 -0.228 0.000 1.163 147 I CA 0.556 61.717 61.300 -0.232 0.000 1.457 147 I CB -0.049 37.757 38.000 -0.323 0.000 1.092 147 I HN 0.158 nan 8.210 nan 0.000 0.434 148 A N 0.577 123.206 122.820 -0.319 0.000 1.930 148 A HA -0.099 4.185 4.320 -0.060 0.000 0.217 148 A C 2.444 180.096 177.584 0.113 0.000 1.175 148 A CA 1.472 53.516 52.037 0.011 0.000 0.627 148 A CB -0.701 18.342 19.000 0.071 0.000 0.815 148 A HN 0.501 nan 8.150 nan 0.000 0.443 149 A N 0.074 122.913 122.820 0.032 0.000 1.898 149 A HA -0.046 4.238 4.320 -0.060 0.000 0.216 149 A C 2.087 179.701 177.584 0.050 0.000 1.181 149 A CA 1.450 53.512 52.037 0.041 0.000 0.620 149 A CB -0.561 18.446 19.000 0.011 0.000 0.819 149 A HN 0.495 nan 8.150 nan 0.000 0.442 150 I N -0.235 120.359 120.570 0.040 0.000 2.202 150 I HA -0.248 3.886 4.170 -0.060 0.000 0.242 150 I C 2.929 179.103 176.117 0.094 0.000 1.091 150 I CA 1.079 62.394 61.300 0.024 0.000 1.368 150 I CB -0.361 37.627 38.000 -0.020 0.000 1.058 150 I HN 0.332 nan 8.210 nan 0.000 0.410 151 A N 0.524 123.505 122.820 0.269 0.000 1.972 151 A HA -0.239 4.045 4.320 -0.060 0.000 0.219 151 A C 2.372 180.131 177.584 0.292 0.000 1.169 151 A CA 1.552 53.867 52.037 0.463 0.000 0.635 151 A CB -0.532 18.932 19.000 0.774 0.000 0.810 151 A HN 0.343 nan 8.150 nan 0.000 0.446 152 K N -0.302 120.222 120.400 0.207 0.000 2.211 152 K HA -0.141 4.142 4.320 -0.060 0.000 0.204 152 K C 0.857 177.515 176.600 0.096 0.000 1.047 152 K CA 1.287 57.658 56.287 0.141 0.000 0.935 152 K CB 0.012 32.578 32.500 0.110 0.000 0.728 152 K HN 0.250 nan 8.250 nan 0.000 0.452 153 K N 0.345 120.788 120.400 0.072 0.000 2.374 153 K HA 0.187 4.471 4.320 -0.060 0.000 0.196 153 K C 0.335 176.948 176.600 0.021 0.000 1.023 153 K CA 0.130 56.437 56.287 0.034 0.000 1.103 153 K CB 0.452 32.955 32.500 0.006 0.000 0.848 153 K HN 0.152 nan 8.250 nan 0.000 0.528 154 L N 1.170 122.423 121.223 0.051 0.000 2.322 154 L HA 0.393 4.696 4.340 -0.060 0.000 0.269 154 L C 0.223 177.161 176.870 0.114 0.000 1.012 154 L CA -1.113 53.746 54.840 0.030 0.000 0.815 154 L CB 1.217 43.226 42.059 -0.082 0.000 1.295 154 L HN -0.213 nan 8.230 nan 0.000 0.438 155 K N 0.672 121.132 120.400 0.100 0.000 2.139 155 K HA 0.258 4.542 4.320 -0.060 0.000 0.243 155 K C 0.372 177.113 176.600 0.236 0.000 0.983 155 K CA -0.741 55.627 56.287 0.134 0.000 0.890 155 K CB 1.805 34.353 32.500 0.080 0.000 1.090 155 K HN 0.436 nan 8.250 nan 0.000 0.445 156 K N 1.181 121.708 120.400 0.212 0.000 2.074 156 K HA -0.197 4.087 4.320 -0.060 0.000 0.209 156 K C 1.707 178.465 176.600 0.264 0.000 1.048 156 K CA 1.829 58.263 56.287 0.245 0.000 0.926 156 K CB -0.175 32.377 32.500 0.087 0.000 0.713 156 K HN 0.636 nan 8.250 nan 0.000 0.444 157 A N 1.391 124.303 122.820 0.153 0.000 2.019 157 A HA -0.173 4.111 4.320 -0.060 0.000 0.219 157 A C 1.474 179.124 177.584 0.109 0.000 1.164 157 A CA 1.857 53.962 52.037 0.113 0.000 0.644 157 A CB -0.427 18.611 19.000 0.064 0.000 0.805 157 A HN 0.411 nan 8.150 nan 0.000 0.449 158 D N -1.078 119.381 120.400 0.098 0.000 2.263 158 D HA -0.169 4.435 4.640 -0.060 0.000 0.208 158 D C 1.319 177.591 176.300 -0.046 0.000 0.971 158 D CA 0.856 54.849 54.000 -0.012 0.000 0.867 158 D CB -0.353 40.388 40.800 -0.099 0.000 0.929 158 D HN 0.767 nan 8.370 nan 0.000 0.492 159 W N 1.599 122.903 121.300 0.007 0.000 2.465 159 W HA 0.044 4.728 4.660 0.040 0.000 0.268 159 W C 2.439 178.958 176.519 0.001 0.000 1.242 159 W CA 0.744 58.096 57.345 0.012 0.000 1.248 159 W CB -0.372 29.103 29.460 0.026 0.000 1.118 159 W HN -0.069 nan 8.180 nan 0.000 0.587 160 A N 0.222 123.140 122.820 0.164 0.000 2.024 160 A HA -0.176 4.108 4.320 -0.060 0.000 0.220 160 A C 1.877 179.460 177.584 -0.002 0.000 1.164 160 A CA 1.374 53.458 52.037 0.079 0.000 0.643 160 A CB -0.306 18.727 19.000 0.055 0.000 0.806 160 A HN 0.056 nan 8.150 nan 0.000 0.451 161 K N -0.696 119.669 120.400 -0.058 0.000 2.374 161 K HA 0.297 4.581 4.320 -0.060 0.000 0.196 161 K C -0.311 176.172 176.600 -0.195 0.000 1.023 161 K CA 0.117 56.314 56.287 -0.150 0.000 1.103 161 K CB 0.406 32.819 32.500 -0.145 0.000 0.848 161 K HN 0.282 nan 8.250 nan 0.000 0.528 162 V N 1.413 121.241 119.914 -0.143 0.000 2.581 162 V HA 0.377 4.460 4.120 -0.060 0.000 0.303 162 V C -0.255 175.828 176.094 -0.018 0.000 1.041 162 V CA -0.898 61.304 62.300 -0.163 0.000 0.907 162 V CB 2.344 33.933 31.823 -0.390 0.000 0.994 162 V HN -0.231 nan 8.190 nan 0.000 0.442 163 V N 5.151 125.067 119.914 0.004 0.000 2.709 163 V HA 0.524 4.608 4.120 -0.060 0.000 0.308 163 V C -0.683 175.465 176.094 0.091 0.000 1.062 163 V CA -0.595 61.762 62.300 0.095 0.000 0.901 163 V CB 2.164 34.080 31.823 0.156 0.000 1.003 163 V HN 0.578 nan 8.190 nan 0.000 0.425 164 I N 3.555 124.195 120.570 0.117 0.000 2.354 164 I HA 0.628 4.762 4.170 -0.060 0.000 0.292 164 I C 0.422 176.586 176.117 0.079 0.000 0.989 164 I CA -0.355 61.002 61.300 0.095 0.000 1.188 164 I CB 1.578 39.648 38.000 0.117 0.000 1.342 164 I HN 0.722 nan 8.210 nan 0.000 0.457 165 A N 6.953 129.819 122.820 0.077 0.000 2.258 165 A HA 0.378 4.662 4.320 -0.060 0.000 0.316 165 A C -0.999 176.622 177.584 0.061 0.000 1.279 165 A CA -0.478 51.603 52.037 0.074 0.000 0.876 165 A CB 0.309 19.359 19.000 0.084 0.000 1.170 165 A HN 0.567 nan 8.150 nan 0.000 0.520 166 Y N 2.897 123.161 120.300 -0.060 0.000 2.486 166 Y HA 0.395 4.906 4.550 -0.065 0.000 0.348 166 Y C 0.022 175.869 175.900 -0.089 0.000 1.000 166 Y CA -0.548 57.523 58.100 -0.048 0.000 1.253 166 Y CB 0.543 38.989 38.460 -0.024 0.000 1.140 166 Y HN 0.711 nan 8.280 nan 0.000 0.526 167 E N 8.003 127.761 120.200 -0.737 0.000 2.129 167 E HA 0.341 4.655 4.350 -0.060 0.000 0.268 167 E C -2.908 173.114 176.600 -0.964 0.000 0.900 167 E CA -2.611 53.309 56.400 -0.801 0.000 0.755 167 E CB 1.232 30.638 29.700 -0.490 0.000 1.117 167 E HN 0.376 nan 8.360 nan 0.000 0.410 168 P HA 0.012 nan 4.420 nan 0.000 0.277 168 P C 0.736 177.496 177.300 -0.900 0.000 1.354 168 P CA -0.309 62.195 63.100 -0.994 0.000 0.891 168 P CB 1.088 32.052 31.700 -1.226 0.000 1.058 169 V N 3.334 122.961 119.914 -0.477 0.000 2.568 169 V HA -0.128 3.956 4.120 -0.060 0.000 0.253 169 V C 1.572 177.563 176.094 -0.172 0.000 1.072 169 V CA 1.151 63.303 62.300 -0.247 0.000 1.084 169 V CB -1.105 30.670 31.823 -0.081 0.000 0.676 169 V HN 0.590 nan 8.190 nan 0.000 0.469 177 V N 2.943 122.926 119.914 0.116 0.000 2.547 177 V HA 0.869 4.953 4.120 -0.060 0.000 0.299 177 V C -0.175 176.024 176.094 0.176 0.000 1.040 177 V CA -0.281 62.097 62.300 0.129 0.000 0.913 177 V CB 1.533 33.422 31.823 0.109 0.000 0.992 177 V HN 0.881 nan 8.190 nan 0.000 0.449 178 A N 4.473 127.404 122.820 0.184 0.000 2.520 178 A HA 0.457 4.741 4.320 -0.060 0.000 0.245 178 A C 0.805 178.469 177.584 0.134 0.000 1.072 178 A CA 0.573 52.776 52.037 0.277 0.000 0.761 178 A CB -0.254 18.933 19.000 0.311 0.000 1.004 178 A HN 1.443 nan 8.150 nan 0.000 0.499 179 T N 1.236 115.883 114.554 0.155 0.000 2.856 179 T HA 0.160 4.474 4.350 -0.060 0.000 0.329 179 T C -1.660 173.044 174.700 0.007 0.000 1.094 179 T CA -0.226 61.916 62.100 0.069 0.000 1.112 179 T CB -0.039 68.871 68.868 0.070 0.000 1.009 179 T HN 0.427 nan 8.240 nan 0.000 0.550 180 P HA -0.081 nan 4.420 nan 0.000 0.218 180 P C 1.699 178.966 177.300 -0.055 0.000 1.149 180 P CA 1.013 64.071 63.100 -0.071 0.000 0.817 180 P CB 0.022 31.692 31.700 -0.049 0.000 0.785 181 Q N -0.283 119.509 119.800 -0.013 0.000 2.083 181 Q HA -0.192 4.112 4.340 -0.060 0.000 0.198 181 Q C 2.303 178.318 176.000 0.025 0.000 0.969 181 Q CA 1.339 57.142 55.803 -0.001 0.000 0.838 181 Q CB -0.334 28.408 28.738 0.007 0.000 0.900 181 Q HN 0.225 nan 8.270 nan 0.000 0.436 182 Q N -0.372 119.470 119.800 0.069 0.000 2.050 182 Q HA -0.167 4.137 4.340 -0.060 0.000 0.202 182 Q C 2.063 178.159 176.000 0.160 0.000 0.980 182 Q CA 1.498 57.388 55.803 0.144 0.000 0.840 182 Q CB -0.181 28.712 28.738 0.258 0.000 0.898 182 Q HN 0.509 nan 8.270 nan 0.000 0.424 183 A N 0.527 123.404 122.820 0.095 0.000 1.933 183 A HA -0.266 4.018 4.320 -0.060 0.000 0.218 183 A C 1.988 179.525 177.584 -0.078 0.000 1.175 183 A CA 1.729 53.786 52.037 0.034 0.000 0.628 183 A CB -0.523 18.311 19.000 -0.276 0.000 0.814 183 A HN 0.312 nan 8.150 nan 0.000 0.444 184 Q N 0.315 120.057 119.800 -0.097 0.000 2.079 184 Q HA -0.174 4.130 4.340 -0.060 0.000 0.200 184 Q C 1.890 177.887 176.000 -0.005 0.000 0.974 184 Q CA 2.254 58.010 55.803 -0.077 0.000 0.840 184 Q CB -0.453 28.241 28.738 -0.072 0.000 0.898 184 Q HN 0.737 nan 8.270 nan 0.000 0.430 185 E N -0.638 119.565 120.200 0.004 0.000 2.070 185 E HA -0.260 4.054 4.350 -0.060 0.000 0.197 185 E C 1.697 178.291 176.600 -0.010 0.000 1.004 185 E CA 1.544 57.949 56.400 0.009 0.000 0.805 185 E CB -0.358 29.355 29.700 0.022 0.000 0.744 185 E HN 0.475 nan 8.360 nan 0.000 0.451 186 A N 0.234 123.027 122.820 -0.046 0.000 1.929 186 A HA -0.159 4.124 4.320 -0.060 0.000 0.216 186 A C 1.967 179.438 177.584 -0.189 0.000 1.176 186 A CA 1.444 53.342 52.037 -0.231 0.000 0.628 186 A CB -0.793 17.817 19.000 -0.651 0.000 0.816 186 A HN 0.428 nan 8.150 nan 0.000 0.444 187 H N -0.773 118.173 119.070 -0.207 0.000 2.357 187 H HA -0.052 4.472 4.556 -0.054 0.000 0.301 187 H C 2.535 177.831 175.328 -0.053 0.000 1.082 187 H CA 1.017 57.007 56.048 -0.096 0.000 1.342 187 H CB 0.046 29.787 29.762 -0.035 0.000 1.389 187 H HN 0.560 nan 8.280 nan 0.000 0.511 188 A N 1.202 124.067 122.820 0.075 0.000 1.930 188 A HA -0.129 4.155 4.320 -0.060 0.000 0.217 188 A C 2.425 180.025 177.584 0.028 0.000 1.175 188 A CA 1.102 53.161 52.037 0.038 0.000 0.627 188 A CB -0.620 18.393 19.000 0.022 0.000 0.815 188 A HN 0.343 nan 8.150 nan 0.000 0.443 189 L N -0.179 121.050 121.223 0.011 0.000 2.027 189 L HA -0.102 4.202 4.340 -0.060 0.000 0.206 189 L C 2.204 179.103 176.870 0.047 0.000 1.074 189 L CA 1.820 56.672 54.840 0.020 0.000 0.745 189 L CB -0.361 41.694 42.059 -0.007 0.000 0.898 189 L HN 0.397 nan 8.230 nan 0.000 0.433 190 I N -0.407 120.165 120.570 0.004 0.000 2.127 190 I HA -0.313 3.821 4.170 -0.060 0.000 0.241 190 I C 2.814 178.998 176.117 0.111 0.000 1.075 190 I CA 1.734 63.054 61.300 0.032 0.000 1.334 190 I CB -0.430 37.545 38.000 -0.042 0.000 1.040 190 I HN 0.275 nan 8.210 nan 0.000 0.405 191 R N 0.193 120.731 120.500 0.063 0.000 2.096 191 R HA -0.170 4.134 4.340 -0.060 0.000 0.235 191 R C 2.542 178.871 176.300 0.049 0.000 1.127 191 R CA 1.593 57.725 56.100 0.054 0.000 0.968 191 R CB -0.173 30.147 30.300 0.033 0.000 0.861 191 R HN 0.241 nan 8.270 nan 0.000 0.440 192 S N -0.340 115.397 115.700 0.061 0.000 2.356 192 S HA -0.202 4.232 4.470 -0.060 0.000 0.223 192 S C 1.488 176.130 174.600 0.069 0.000 1.032 192 S CA 1.397 59.626 58.200 0.047 0.000 1.005 192 S CB -0.360 62.870 63.200 0.049 0.000 0.867 192 S HN 0.611 nan 8.310 nan 0.000 0.449 193 W N 1.637 122.908 121.300 -0.049 0.000 2.338 193 W HA -0.145 4.453 4.660 -0.104 0.000 0.304 193 W C 1.953 178.415 176.519 -0.096 0.000 1.212 193 W CA 1.597 58.910 57.345 -0.053 0.000 1.264 193 W CB -0.514 28.929 29.460 -0.029 0.000 1.142 193 W HN 0.092 nan 8.180 nan 0.000 0.512 194 V N -0.096 119.934 119.914 0.193 0.000 2.343 194 V HA -0.331 3.753 4.120 -0.060 0.000 0.247 194 V C 2.426 178.348 176.094 -0.287 0.000 1.051 194 V CA 2.176 64.409 62.300 -0.111 0.000 1.036 194 V CB -1.358 30.412 31.823 -0.089 0.000 0.654 194 V HN 0.322 nan 8.190 nan 0.000 0.451 195 S N -0.866 114.730 115.700 -0.173 0.000 2.368 195 S HA -0.191 4.243 4.470 -0.060 0.000 0.225 195 S C 2.272 176.747 174.600 -0.210 0.000 1.030 195 S CA 2.008 60.108 58.200 -0.167 0.000 0.999 195 S CB -0.225 62.917 63.200 -0.096 0.000 0.844 195 S HN 0.571 nan 8.310 nan 0.000 0.459 196 S N 0.246 115.802 115.700 -0.241 0.000 2.357 196 S HA 0.075 4.508 4.470 -0.060 0.000 0.221 196 S C 1.859 176.238 174.600 -0.367 0.000 1.031 196 S CA 1.158 59.200 58.200 -0.263 0.000 0.982 196 S CB -0.156 62.899 63.200 -0.242 0.000 0.853 196 S HN 0.360 nan 8.310 nan 0.000 0.458 197 K N 0.378 120.415 120.400 -0.604 0.000 2.284 197 K HA 0.301 4.585 4.320 -0.060 0.000 0.198 197 K C 1.441 177.726 176.600 -0.525 0.000 1.048 197 K CA 0.534 56.401 56.287 -0.701 0.000 0.987 197 K CB 0.118 31.783 32.500 -1.391 0.000 0.800 197 K HN 0.266 nan 8.250 nan 0.000 0.486 198 I N -1.872 118.386 120.570 -0.521 0.000 3.565 198 I HA 0.316 4.450 4.170 -0.060 0.000 0.287 198 I C 0.748 176.677 176.117 -0.314 0.000 1.193 198 I CA 0.475 61.512 61.300 -0.439 0.000 1.402 198 I CB -0.179 37.406 38.000 -0.692 0.000 1.284 198 I HN 0.067 nan 8.210 nan 0.000 0.454 199 G N 0.210 108.836 108.800 -0.291 0.000 2.343 199 G HA2 0.323 4.247 3.960 -0.060 0.000 0.298 199 G HA3 0.323 4.247 3.960 -0.060 0.000 0.298 199 G C 0.187 174.987 174.900 -0.167 0.000 1.644 199 G CA -0.163 44.821 45.100 -0.193 0.000 0.958 199 G HN 0.158 nan 8.290 nan 0.000 0.702 200 A N 0.469 123.218 122.820 -0.118 0.000 2.014 200 A HA 0.123 4.407 4.320 -0.060 0.000 0.218 200 A C 2.101 179.645 177.584 -0.067 0.000 1.163 200 A CA 2.401 54.386 52.037 -0.088 0.000 0.652 200 A CB -0.433 18.526 19.000 -0.067 0.000 0.808 200 A HN 1.010 nan 8.150 nan 0.000 0.449 201 D N 0.498 120.861 120.400 -0.062 0.000 2.084 201 D HA -0.149 4.455 4.640 -0.060 0.000 0.194 201 D C 1.761 178.038 176.300 -0.038 0.000 0.990 201 D CA 1.739 55.716 54.000 -0.039 0.000 0.826 201 D CB -1.244 39.538 40.800 -0.030 0.000 0.971 201 D HN 0.213 nan 8.370 nan 0.000 0.453 202 V N 1.602 121.473 119.914 -0.073 0.000 2.287 202 V HA -0.254 3.829 4.120 -0.060 0.000 0.248 202 V C 2.905 178.956 176.094 -0.072 0.000 1.053 202 V CA 2.218 64.467 62.300 -0.084 0.000 1.027 202 V CB -1.202 30.481 31.823 -0.233 0.000 0.646 202 V HN 0.424 nan 8.190 nan 0.000 0.447 203 A N 0.635 123.392 122.820 -0.105 0.000 1.883 203 A HA -0.150 4.134 4.320 -0.060 0.000 0.217 203 A C 2.447 180.022 177.584 -0.015 0.000 1.186 203 A CA 2.150 54.146 52.037 -0.067 0.000 0.624 203 A CB -1.372 17.582 19.000 -0.076 0.000 0.822 203 A HN 0.561 nan 8.150 nan 0.000 0.444 204 G N -0.914 107.878 108.800 -0.015 0.000 2.450 204 G HA2 -0.179 3.745 3.960 -0.060 0.000 0.220 204 G HA3 -0.179 3.745 3.960 -0.060 0.000 0.220 204 G C 1.361 176.277 174.900 0.026 0.000 1.130 204 G CA 1.017 46.120 45.100 0.005 0.000 0.760 204 G HN 0.534 nan 8.290 nan 0.000 0.557 205 E N -0.593 119.629 120.200 0.036 0.000 2.400 205 E HA 0.111 4.425 4.350 -0.060 0.000 0.195 205 E C 0.625 177.278 176.600 0.088 0.000 1.012 205 E CA -0.485 55.951 56.400 0.060 0.000 0.875 205 E CB 0.115 29.852 29.700 0.062 0.000 0.859 205 E HN 0.335 nan 8.360 nan 0.000 0.498 206 L N 2.281 123.560 121.223 0.094 0.000 2.455 206 L HA 0.052 4.356 4.340 -0.060 0.000 0.272 206 L C -0.143 176.799 176.870 0.121 0.000 1.174 206 L CA 0.113 55.035 54.840 0.137 0.000 0.869 206 L CB 0.366 42.519 42.059 0.158 0.000 1.130 206 L HN -0.288 nan 8.230 nan 0.000 0.474 207 R N 5.640 126.222 120.500 0.137 0.000 2.267 207 R HA 0.477 4.781 4.340 -0.060 0.000 0.319 207 R C -0.809 175.562 176.300 0.118 0.000 1.067 207 R CA 0.182 56.360 56.100 0.130 0.000 0.936 207 R CB 0.282 30.672 30.300 0.151 0.000 1.006 207 R HN 0.605 nan 8.270 nan 0.000 0.452 208 I N 5.473 126.099 120.570 0.094 0.000 2.354 208 I HA 0.272 4.406 4.170 -0.060 0.000 0.286 208 I C -0.395 175.787 176.117 0.109 0.000 1.007 208 I CA -0.526 60.793 61.300 0.031 0.000 1.167 208 I CB 0.866 38.806 38.000 -0.100 0.000 1.320 208 I HN 0.284 nan 8.210 nan 0.000 0.458 209 L N 5.637 126.932 121.223 0.121 0.000 2.343 209 L HA 0.419 4.723 4.340 -0.060 0.000 0.275 209 L C -0.663 176.403 176.870 0.326 0.000 1.056 209 L CA -0.963 53.989 54.840 0.186 0.000 0.804 209 L CB 1.064 43.210 42.059 0.146 0.000 1.203 209 L HN 0.440 nan 8.230 nan 0.000 0.440 210 Y N 0.502 120.933 120.300 0.218 0.000 2.350 210 Y HA 0.457 4.971 4.550 -0.060 0.000 0.340 210 Y C 0.768 176.837 175.900 0.282 0.000 1.006 210 Y CA -0.646 57.652 58.100 0.331 0.000 1.166 210 Y CB 1.620 40.211 38.460 0.218 0.000 1.168 210 Y HN 0.598 nan 8.280 nan 0.000 0.502 211 G N 3.770 112.224 108.800 -0.576 0.000 3.575 211 G HA2 0.351 4.275 3.960 -0.060 0.000 0.273 211 G HA3 0.351 4.275 3.960 -0.060 0.000 0.273 211 G C 0.306 174.895 174.900 -0.518 0.000 1.053 211 G CA 0.177 45.043 45.100 -0.390 0.000 0.803 211 G HN 0.976 nan 8.290 nan 0.000 0.528 212 G N -1.452 106.797 108.800 -0.918 0.000 2.613 212 G HA2 0.450 4.374 3.960 -0.060 0.000 0.303 212 G HA3 0.450 4.374 3.960 -0.060 0.000 0.303 212 G C 0.752 175.616 174.900 -0.060 0.000 1.312 212 G CA 0.502 45.350 45.100 -0.420 0.000 1.036 212 G HN 0.560 nan 8.290 nan 0.000 0.513 213 S N -2.645 113.068 115.700 0.021 0.000 2.378 213 S HA -0.236 4.198 4.470 -0.060 0.000 0.240 213 S C 0.720 175.403 174.600 0.138 0.000 1.229 213 S CA 1.145 59.419 58.200 0.123 0.000 1.607 213 S CB -1.604 61.759 63.200 0.271 0.000 2.074 213 S HN 0.924 nan 8.310 nan 0.000 0.620 214 V N 4.839 124.843 119.914 0.150 0.000 2.555 214 V HA 0.405 4.489 4.120 -0.060 0.000 0.286 214 V C 0.605 176.710 176.094 0.019 0.000 1.044 214 V CA 0.101 62.452 62.300 0.085 0.000 1.026 214 V CB 0.829 32.678 31.823 0.044 0.000 0.981 214 V HN 0.672 nan 8.190 nan 0.000 0.480 215 N N 2.847 121.536 118.700 -0.018 0.000 2.653 215 N HA 0.463 5.167 4.740 -0.060 0.000 0.294 215 N C 1.143 176.606 175.510 -0.077 0.000 1.305 215 N CA -0.303 52.732 53.050 -0.025 0.000 0.827 215 N CB 1.874 40.364 38.487 0.005 0.000 1.415 215 N HN 0.437 nan 8.380 nan 0.000 0.546 216 G N 0.578 109.344 108.800 -0.055 0.000 2.553 216 G HA2 -0.408 3.516 3.960 -0.060 0.000 0.218 216 G HA3 -0.408 3.516 3.960 -0.060 0.000 0.218 216 G C 1.306 176.163 174.900 -0.072 0.000 1.195 216 G CA 1.567 46.624 45.100 -0.073 0.000 0.779 216 G HN 0.799 nan 8.290 nan 0.000 0.577 217 K N 1.533 121.910 120.400 -0.040 0.000 2.009 217 K HA -0.209 4.075 4.320 -0.060 0.000 0.210 217 K C 2.359 178.944 176.600 -0.025 0.000 1.049 217 K CA 2.081 58.353 56.287 -0.025 0.000 0.929 217 K CB -0.412 32.083 32.500 -0.009 0.000 0.714 217 K HN 0.452 nan 8.250 nan 0.000 0.440 218 N N 0.675 119.358 118.700 -0.027 0.000 2.331 218 N HA -0.079 4.624 4.740 -0.060 0.000 0.180 218 N C 1.679 177.173 175.510 -0.027 0.000 1.019 218 N CA 1.273 54.313 53.050 -0.016 0.000 0.881 218 N CB -0.469 38.018 38.487 0.001 0.000 0.972 218 N HN 0.322 nan 8.380 nan 0.000 0.435 219 A N 1.258 124.004 122.820 -0.123 0.000 1.859 219 A HA -0.191 4.093 4.320 -0.060 0.000 0.217 219 A C 2.363 179.962 177.584 0.024 0.000 1.198 219 A CA 1.959 53.816 52.037 -0.300 0.000 0.629 219 A CB -0.922 17.698 19.000 -0.634 0.000 0.830 219 A HN 0.344 nan 8.150 nan 0.000 0.446 220 R N -0.938 119.564 120.500 0.003 0.000 2.091 220 R HA -0.116 4.188 4.340 -0.060 0.000 0.238 220 R C 2.251 178.630 176.300 0.131 0.000 1.136 220 R CA 2.339 58.488 56.100 0.082 0.000 0.959 220 R CB -0.867 29.442 30.300 0.015 0.000 0.856 220 R HN 0.534 nan 8.270 nan 0.000 0.437 221 T N 0.755 115.355 114.554 0.078 0.000 2.708 221 T HA -0.094 4.220 4.350 -0.060 0.000 0.266 221 T C 1.707 176.448 174.700 0.068 0.000 1.037 221 T CA 1.434 63.569 62.100 0.058 0.000 1.146 221 T CB -0.159 68.724 68.868 0.024 0.000 0.865 221 T HN 0.142 nan 8.240 nan 0.000 0.435 222 L N -0.397 120.886 121.223 0.099 0.000 2.046 222 L HA -0.104 4.200 4.340 -0.060 0.000 0.208 222 L C 2.334 179.267 176.870 0.105 0.000 1.077 222 L CA 1.427 56.312 54.840 0.074 0.000 0.747 222 L CB -0.545 41.592 42.059 0.129 0.000 0.896 222 L HN 0.252 nan 8.230 nan 0.000 0.432 223 Y N 0.678 121.100 120.300 0.203 0.000 2.315 223 Y HA -0.284 4.229 4.550 -0.061 0.000 0.288 223 Y C 2.587 178.503 175.900 0.026 0.000 1.154 223 Y CA 1.317 59.484 58.100 0.111 0.000 1.229 223 Y CB -0.027 38.560 38.460 0.213 0.000 0.980 223 Y HN 0.235 nan 8.280 nan 0.000 0.540 224 Q N 0.247 120.072 119.800 0.041 0.000 2.364 224 Q HA -0.112 4.192 4.340 -0.060 0.000 0.209 224 Q C 0.418 176.351 176.000 -0.111 0.000 0.977 224 Q CA 0.792 56.580 55.803 -0.026 0.000 0.885 224 Q CB -0.416 28.334 28.738 0.021 0.000 0.941 224 Q HN 0.502 nan 8.270 nan 0.000 0.464 225 Q N 0.483 120.193 119.800 -0.150 0.000 2.373 225 Q HA 0.042 4.346 4.340 -0.060 0.000 0.255 225 Q C 1.111 177.001 176.000 -0.183 0.000 0.980 225 Q CA 0.023 55.736 55.803 -0.150 0.000 0.882 225 Q CB 0.662 29.301 28.738 -0.166 0.000 1.249 225 Q HN 0.139 nan 8.270 nan 0.000 0.438 226 R N 1.741 122.170 120.500 -0.119 0.000 2.103 226 R HA -0.163 4.141 4.340 -0.060 0.000 0.242 226 R C -0.005 176.239 176.300 -0.093 0.000 1.142 226 R CA 1.582 57.624 56.100 -0.097 0.000 0.960 226 R CB 0.376 30.644 30.300 -0.054 0.000 0.858 226 R HN 0.616 nan 8.270 nan 0.000 0.439 227 D N 0.013 120.372 120.400 -0.068 0.000 2.402 227 D HA 0.083 4.687 4.640 -0.060 0.000 0.216 227 D C -0.505 175.855 176.300 0.099 0.000 1.128 227 D CA 0.043 54.053 54.000 0.017 0.000 0.833 227 D CB 0.942 41.787 40.800 0.076 0.000 0.971 227 D HN -0.044 nan 8.370 nan 0.000 0.503 228 V N 1.613 121.471 119.914 -0.093 0.000 2.383 228 V HA 0.170 4.253 4.120 -0.060 0.000 0.275 228 V C 0.513 176.472 176.094 -0.224 0.000 1.036 228 V CA -0.350 61.868 62.300 -0.136 0.000 0.889 228 V CB 1.294 32.894 31.823 -0.372 0.000 0.985 228 V HN 0.014 nan 8.190 nan 0.000 0.459 229 N N 3.315 122.001 118.700 -0.023 0.000 2.235 229 N HA 0.532 5.236 4.740 -0.060 0.000 0.231 229 N C 0.412 176.034 175.510 0.188 0.000 1.177 229 N CA 0.340 53.440 53.050 0.084 0.000 0.874 229 N CB 1.188 39.738 38.487 0.106 0.000 1.097 229 N HN 0.936 nan 8.380 nan 0.000 0.518 230 G N 0.174 108.965 108.800 -0.015 0.000 2.302 230 G HA2 0.113 4.037 3.960 -0.060 0.000 0.276 230 G HA3 0.113 4.037 3.960 -0.060 0.000 0.276 230 G C -1.969 172.553 174.900 -0.630 0.000 1.316 230 G CA -1.038 43.938 45.100 -0.207 0.000 0.988 230 G HN 0.033 nan 8.290 nan 0.000 0.479 231 F N -0.809 119.288 119.950 0.245 0.000 2.591 231 F HA 0.722 5.215 4.527 -0.058 0.000 0.309 231 F C -0.337 175.584 175.800 0.201 0.000 1.098 231 F CA -0.787 57.359 58.000 0.244 0.000 0.937 231 F CB 2.313 41.453 39.000 0.235 0.000 1.250 231 F HN 0.484 nan 8.300 nan 0.000 0.447 232 L N 2.987 124.408 121.223 0.331 0.000 2.318 232 L HA 0.915 5.219 4.340 -0.060 0.000 0.277 232 L C -0.664 176.328 176.870 0.204 0.000 1.008 232 L CA -0.173 54.802 54.840 0.225 0.000 0.846 232 L CB 0.385 42.539 42.059 0.158 0.000 1.220 232 L HN 0.745 nan 8.230 nan 0.000 0.423 233 A N 3.076 126.017 122.820 0.200 0.000 2.443 233 A HA 0.946 5.230 4.320 -0.060 0.000 0.278 233 A C 0.060 177.692 177.584 0.081 0.000 1.252 233 A CA -0.230 51.912 52.037 0.175 0.000 0.816 233 A CB 0.535 19.700 19.000 0.275 0.000 1.369 233 A HN 0.781 nan 8.150 nan 0.000 0.446 239 K N 3.376 123.952 120.400 0.294 0.000 2.480 239 K HA 0.685 4.968 4.320 -0.060 0.000 0.258 239 K C -2.161 174.622 176.600 0.306 0.000 0.990 239 K CA -1.662 54.778 56.287 0.253 0.000 0.857 239 K CB 2.414 35.031 32.500 0.195 0.000 1.384 239 K HN 0.006 nan 8.250 nan 0.000 0.446 240 P HA -0.146 nan 4.420 nan 0.000 0.219 240 P C 0.043 177.499 177.300 0.259 0.000 1.146 240 P CA 1.232 64.455 63.100 0.205 0.000 0.808 240 P CB 0.324 32.088 31.700 0.106 0.000 0.779 241 E N -1.922 118.408 120.200 0.217 0.000 2.409 241 E HA -0.116 4.197 4.350 -0.060 0.000 0.198 241 E C 1.422 178.140 176.600 0.196 0.000 1.024 241 E CA 0.318 56.816 56.400 0.164 0.000 0.861 241 E CB -1.156 28.612 29.700 0.113 0.000 0.788 241 E HN 0.206 nan 8.360 nan 0.000 0.521 242 F N 0.611 120.643 119.950 0.138 0.000 2.147 242 F HA -0.283 4.207 4.527 -0.061 0.000 0.301 242 F C 1.898 177.694 175.800 -0.006 0.000 1.084 242 F CA 0.933 58.971 58.000 0.064 0.000 1.268 242 F CB -0.374 38.679 39.000 0.087 0.000 1.009 242 F HN -0.106 nan 8.300 nan 0.000 0.486 243 V N 0.470 120.418 119.914 0.056 0.000 2.278 243 V HA -0.376 3.708 4.120 -0.060 0.000 0.251 243 V C 2.178 178.192 176.094 -0.133 0.000 1.062 243 V CA 2.423 64.698 62.300 -0.042 0.000 1.038 243 V CB -0.658 31.240 31.823 0.124 0.000 0.646 243 V HN 0.313 nan 8.190 nan 0.000 0.447 244 D N -0.378 119.974 120.400 -0.080 0.000 2.144 244 D HA -0.082 4.522 4.640 -0.060 0.000 0.200 244 D C 2.022 178.218 176.300 -0.174 0.000 0.978 244 D CA 1.247 55.190 54.000 -0.094 0.000 0.833 244 D CB -0.186 40.585 40.800 -0.049 0.000 0.961 244 D HN 0.438 nan 8.370 nan 0.000 0.470 245 I N 0.915 121.342 120.570 -0.239 0.000 2.286 245 I HA -0.203 3.930 4.170 -0.060 0.000 0.248 245 I C 2.397 178.305 176.117 -0.349 0.000 1.115 245 I CA 0.584 61.681 61.300 -0.339 0.000 1.392 245 I CB -0.155 37.666 38.000 -0.299 0.000 1.065 245 I HN -0.072 nan 8.210 nan 0.000 0.418 246 I N 0.839 121.097 120.570 -0.520 0.000 2.127 246 I HA -0.331 3.803 4.170 -0.060 0.000 0.241 246 I C 2.401 178.429 176.117 -0.149 0.000 1.075 246 I CA 1.692 62.739 61.300 -0.422 0.000 1.334 246 I CB -0.460 37.211 38.000 -0.549 0.000 1.040 246 I HN 0.165 nan 8.210 nan 0.000 0.405 247 K N 0.891 121.217 120.400 -0.125 0.000 2.209 247 K HA -0.073 4.211 4.320 -0.060 0.000 0.204 247 K C 2.080 178.598 176.600 -0.136 0.000 1.048 247 K CA 1.220 57.469 56.287 -0.062 0.000 0.940 247 K CB -0.242 32.221 32.500 -0.061 0.000 0.729 247 K HN 0.328 nan 8.250 nan 0.000 0.451 248 A N 1.587 124.322 122.820 -0.141 0.000 2.172 248 A HA -0.085 4.199 4.320 -0.060 0.000 0.216 248 A C 1.651 179.115 177.584 -0.200 0.000 1.154 248 A CA 1.384 53.349 52.037 -0.119 0.000 0.701 248 A CB -0.717 18.209 19.000 -0.122 0.000 0.789 248 A HN 0.383 nan 8.150 nan 0.000 0.465 249 T N -0.507 113.848 114.554 -0.332 0.000 3.467 249 T HA 0.391 4.705 4.350 -0.060 0.000 0.232 249 T C 0.108 174.257 174.700 -0.919 0.000 0.876 249 T CA -0.184 61.412 62.100 -0.840 0.000 0.939 249 T CB -0.916 67.728 68.868 -0.374 0.000 1.165 249 T HN 0.722 nan 8.240 nan 0.000 0.615 250 Q N 0.000 119.405 119.800 -0.659 0.000 2.315 250 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 250 Q CA 0.000 55.622 55.803 -0.301 0.000 1.022 250 Q CB 0.000 28.473 28.738 -0.441 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481