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 3ed8_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVRG EGEGDATIGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXLQCF ARYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGKYKTRAV VKFEGDTLVN RIELKGTDFK EDGNILGHKL EYNFNSHNVY DATA SEQUENCE ITATRGTXXX XXXXXXXXXX XXXXXXXXXX KNGIKANFTV RHNVEDGSVQ DATA SEQUENCE LADHYQQNTP IGDGPVLLPD NHYLSYQTVL SKDPNEKRDH MVLLEFVTAA DATA SEQUENCE GITL 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 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 3 K N 1.250 121.637 120.400 -0.022 0.000 2.147 3 K HA 0.334 4.650 4.320 -0.007 0.000 0.205 3 K C 2.592 179.188 176.600 -0.006 0.000 1.049 3 K CA 2.035 58.311 56.287 -0.018 0.000 0.936 3 K CB -1.639 30.845 32.500 -0.026 0.000 0.722 3 K HN 1.402 nan 8.250 nan 0.000 0.446 4 G N 1.986 110.791 108.800 0.009 0.000 2.513 4 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.219 4 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.219 4 G C 1.705 176.702 174.900 0.162 0.000 1.160 4 G CA 1.256 46.397 45.100 0.068 0.000 0.767 4 G HN 0.805 nan 8.290 nan 0.000 0.571 5 E N 0.710 120.977 120.200 0.112 0.000 2.118 5 E HA -0.141 4.205 4.350 -0.007 0.000 0.195 5 E C 2.142 178.851 176.600 0.181 0.000 0.992 5 E CA 1.021 57.523 56.400 0.169 0.000 0.804 5 E CB -0.371 29.362 29.700 0.054 0.000 0.741 5 E HN 0.569 nan 8.360 nan 0.000 0.458 6 E N 0.772 121.014 120.200 0.070 0.000 2.284 6 E HA -0.201 4.145 4.350 -0.007 0.000 0.200 6 E C 1.936 178.517 176.600 -0.032 0.000 1.008 6 E CA 0.823 57.231 56.400 0.014 0.000 0.829 6 E CB -0.210 29.476 29.700 -0.024 0.000 0.744 6 E HN 0.329 nan 8.360 nan 0.000 0.491 7 L N -0.851 120.332 121.223 -0.066 0.000 2.313 7 L HA -0.053 4.283 4.340 -0.007 0.000 0.214 7 L C 1.146 177.800 176.870 -0.360 0.000 1.119 7 L CA 0.588 55.228 54.840 -0.333 0.000 0.809 7 L CB 0.135 41.801 42.059 -0.655 0.000 0.933 7 L HN 0.052 nan 8.230 nan 0.000 0.449 8 F N -1.421 118.544 119.950 0.024 0.000 2.668 8 F HA 0.081 4.603 4.527 -0.007 0.000 0.297 8 F C 2.019 177.861 175.800 0.070 0.000 1.124 8 F CA 0.099 58.139 58.000 0.068 0.000 1.353 8 F CB -0.581 38.426 39.000 0.011 0.000 0.992 8 F HN -0.006 nan 8.300 nan 0.000 0.524 9 T N -3.064 111.571 114.554 0.136 0.000 3.113 9 T HA 0.364 4.710 4.350 -0.007 0.000 0.256 9 T C 1.058 175.810 174.700 0.086 0.000 1.131 9 T CA 0.505 62.667 62.100 0.103 0.000 1.074 9 T CB -0.024 68.879 68.868 0.058 0.000 0.944 9 T HN 0.209 nan 8.240 nan 0.000 0.516 10 G N 0.357 109.207 108.800 0.084 0.000 3.140 10 G HA2 0.567 4.523 3.960 -0.007 0.000 0.271 10 G HA3 0.567 4.523 3.960 -0.007 0.000 0.271 10 G C -1.232 173.731 174.900 0.106 0.000 1.370 10 G CA -0.777 44.367 45.100 0.072 0.000 1.014 10 G HN 0.166 nan 8.290 nan 0.000 0.541 11 V N 0.307 120.265 119.914 0.073 0.000 2.508 11 V HA 0.323 4.439 4.120 -0.007 0.000 0.281 11 V C -0.016 176.127 176.094 0.081 0.000 1.041 11 V CA -0.119 62.222 62.300 0.068 0.000 1.016 11 V CB 0.954 32.789 31.823 0.020 0.000 0.984 11 V HN 0.388 nan 8.190 nan 0.000 0.478 12 V N 8.127 128.122 119.914 0.133 0.000 2.495 12 V HA 0.384 4.500 4.120 -0.007 0.000 0.298 12 V C -2.303 173.837 176.094 0.076 0.000 1.031 12 V CA -2.136 60.266 62.300 0.168 0.000 0.871 12 V CB 1.952 33.993 31.823 0.365 0.000 0.988 12 V HN 0.727 nan 8.190 nan 0.000 0.432 13 P HA 0.313 nan 4.420 nan 0.000 0.268 13 P C -0.789 176.509 177.300 -0.002 0.000 1.205 13 P CA 0.214 63.315 63.100 0.001 0.000 0.771 13 P CB 0.506 32.216 31.700 0.017 0.000 0.858 14 I N 2.783 123.316 120.570 -0.063 0.000 2.498 14 I HA 0.394 4.560 4.170 -0.007 0.000 0.290 14 I C -0.368 175.716 176.117 -0.055 0.000 1.032 14 I CA -0.800 60.465 61.300 -0.058 0.000 1.073 14 I CB 1.965 39.887 38.000 -0.130 0.000 1.251 14 I HN 0.135 nan 8.210 nan 0.000 0.426 15 L N 7.251 128.462 121.223 -0.021 0.000 2.349 15 L HA 0.661 4.997 4.340 -0.007 0.000 0.278 15 L C -1.300 175.592 176.870 0.038 0.000 0.996 15 L CA -0.640 54.197 54.840 -0.004 0.000 0.825 15 L CB 1.750 43.810 42.059 0.001 0.000 1.243 15 L HN 0.327 nan 8.230 nan 0.000 0.412 16 V N 4.242 124.202 119.914 0.077 0.000 2.555 16 V HA 0.513 4.629 4.120 -0.007 0.000 0.302 16 V C -0.601 175.597 176.094 0.173 0.000 1.038 16 V CA -0.647 61.755 62.300 0.169 0.000 0.887 16 V CB 2.023 34.059 31.823 0.355 0.000 0.991 16 V HN 0.735 nan 8.190 nan 0.000 0.434 17 E N 3.669 123.951 120.200 0.137 0.000 2.275 17 E HA 0.611 4.957 4.350 -0.007 0.000 0.270 17 E C -1.780 174.868 176.600 0.080 0.000 0.882 17 E CA -0.731 55.735 56.400 0.109 0.000 0.758 17 E CB 2.579 32.320 29.700 0.068 0.000 1.195 17 E HN 0.435 nan 8.360 nan 0.000 0.419 18 L N 2.615 123.878 121.223 0.066 0.000 2.410 18 L HA 0.581 4.917 4.340 -0.007 0.000 0.270 18 L C -1.657 175.155 176.870 -0.097 0.000 0.983 18 L CA -0.683 54.155 54.840 -0.004 0.000 0.822 18 L CB 1.694 43.763 42.059 0.017 0.000 1.285 18 L HN 0.374 nan 8.230 nan 0.000 0.409 19 D N 3.624 123.925 120.400 -0.164 0.000 2.303 19 D HA 0.746 5.382 4.640 -0.007 0.000 0.236 19 D C -0.035 175.992 176.300 -0.455 0.000 1.068 19 D CA 0.179 54.011 54.000 -0.278 0.000 0.830 19 D CB 2.068 42.766 40.800 -0.171 0.000 1.109 19 D HN 0.872 nan 8.370 nan 0.000 0.496 20 G N 0.709 108.976 108.800 -0.889 0.000 2.519 20 G HA2 0.512 4.468 3.960 -0.007 0.000 0.307 20 G HA3 0.512 4.468 3.960 -0.007 0.000 0.307 20 G C -1.362 173.068 174.900 -0.782 0.000 1.266 20 G CA -0.531 43.849 45.100 -1.200 0.000 0.970 20 G HN 0.305 nan 8.290 nan 0.000 0.481 21 D N 0.843 121.069 120.400 -0.291 0.000 2.478 21 D HA 0.322 4.958 4.640 -0.007 0.000 0.240 21 D C -1.290 175.063 176.300 0.089 0.000 1.364 21 D CA -0.185 53.801 54.000 -0.023 0.000 0.987 21 D CB 1.933 42.707 40.800 -0.044 0.000 1.328 21 D HN 0.153 nan 8.370 nan 0.000 0.584 22 V N 4.730 124.749 119.914 0.175 0.000 2.378 22 V HA 0.370 4.486 4.120 -0.007 0.000 0.288 22 V C 0.915 176.983 176.094 -0.043 0.000 1.016 22 V CA -0.759 61.599 62.300 0.096 0.000 0.840 22 V CB 1.163 32.997 31.823 0.019 0.000 0.994 22 V HN 0.730 nan 8.190 nan 0.000 0.431 23 N N 4.110 122.821 118.700 0.017 0.000 2.707 23 N HA -0.260 4.476 4.740 -0.007 0.000 0.253 23 N C 1.208 176.583 175.510 -0.226 0.000 0.998 23 N CA 0.485 53.487 53.050 -0.081 0.000 0.751 23 N CB -0.529 37.888 38.487 -0.116 0.000 0.920 23 N HN 1.355 nan 8.380 nan 0.000 0.539 24 G N -0.470 108.276 108.800 -0.091 0.000 2.189 24 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.267 24 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.267 24 G C -0.140 174.788 174.900 0.046 0.000 0.975 24 G CA 0.606 45.684 45.100 -0.037 0.000 0.644 24 G HN 0.693 nan 8.290 nan 0.000 0.537 25 H N 0.974 120.088 119.070 0.073 0.000 2.723 25 H HA 0.433 5.025 4.556 0.059 0.000 0.294 25 H C 0.632 176.066 175.328 0.177 0.000 1.079 25 H CA -0.118 55.986 56.048 0.092 0.000 1.411 25 H CB 0.684 30.479 29.762 0.055 0.000 1.439 25 H HN 0.331 nan 8.280 nan 0.000 0.474 26 K N 4.125 124.673 120.400 0.246 0.000 2.183 26 K HA 0.409 4.725 4.320 -0.007 0.000 0.274 26 K C -0.386 176.338 176.600 0.208 0.000 1.009 26 K CA -0.436 55.931 56.287 0.134 0.000 0.888 26 K CB 1.137 33.661 32.500 0.039 0.000 1.078 26 K HN 0.470 nan 8.250 nan 0.000 0.459 27 F N -1.940 117.994 119.950 -0.027 0.000 2.715 27 F HA 0.674 5.190 4.527 -0.018 0.000 0.318 27 F C -0.828 174.949 175.800 -0.038 0.000 1.141 27 F CA -0.991 56.984 58.000 -0.041 0.000 0.950 27 F CB 1.588 40.541 39.000 -0.079 0.000 1.374 27 F HN 0.227 nan 8.300 nan 0.000 0.477 28 S N 0.355 116.110 115.700 0.093 0.000 2.564 28 S HA 0.841 5.307 4.470 -0.007 0.000 0.274 28 S C -1.614 173.091 174.600 0.175 0.000 1.124 28 S CA -0.714 57.499 58.200 0.022 0.000 0.869 28 S CB 2.283 65.485 63.200 0.002 0.000 1.105 28 S HN 0.642 nan 8.310 nan 0.000 0.472 29 V N 1.987 122.000 119.914 0.164 0.000 2.760 29 V HA 0.622 4.738 4.120 -0.007 0.000 0.309 29 V C -0.395 175.850 176.094 0.252 0.000 1.077 29 V CA -0.769 61.696 62.300 0.274 0.000 0.910 29 V CB 2.041 34.063 31.823 0.333 0.000 1.008 29 V HN 0.785 nan 8.190 nan 0.000 0.424 30 R N 1.484 122.155 120.500 0.286 0.000 2.670 30 R HA 0.787 5.123 4.340 -0.007 0.000 0.289 30 R C -0.429 176.043 176.300 0.286 0.000 0.965 30 R CA -0.376 55.869 56.100 0.241 0.000 0.899 30 R CB 2.232 32.615 30.300 0.138 0.000 1.173 30 R HN 0.973 nan 8.270 nan 0.000 0.456 31 G N 2.110 111.032 108.800 0.203 0.000 2.591 31 G HA2 0.437 4.393 3.960 -0.007 0.000 0.306 31 G HA3 0.437 4.393 3.960 -0.007 0.000 0.306 31 G C -1.335 173.466 174.900 -0.165 0.000 1.334 31 G CA -0.463 44.552 45.100 -0.142 0.000 0.981 31 G HN 0.559 nan 8.290 nan 0.000 0.491 32 E N 0.055 120.107 120.200 -0.246 0.000 2.238 32 E HA 0.736 5.082 4.350 -0.007 0.000 0.267 32 E C 0.198 176.649 176.600 -0.247 0.000 0.887 32 E CA -0.694 55.596 56.400 -0.183 0.000 0.769 32 E CB 2.601 32.230 29.700 -0.118 0.000 1.187 32 E HN 0.804 nan 8.360 nan 0.000 0.416 33 G N 1.637 110.315 108.800 -0.203 0.000 2.474 33 G HA2 0.382 4.338 3.960 -0.007 0.000 0.234 33 G HA3 0.382 4.338 3.960 -0.007 0.000 0.234 33 G C -1.616 173.169 174.900 -0.190 0.000 1.204 33 G CA -0.683 44.291 45.100 -0.210 0.000 0.939 33 G HN 0.563 nan 8.290 nan 0.000 0.491 34 E N -1.431 118.626 120.200 -0.237 0.000 2.390 34 E HA 0.587 4.933 4.350 -0.007 0.000 0.280 34 E C -0.594 175.764 176.600 -0.402 0.000 0.992 34 E CA -0.952 55.295 56.400 -0.253 0.000 0.790 34 E CB 1.753 31.362 29.700 -0.152 0.000 1.248 34 E HN 1.113 nan 8.360 nan 0.000 0.447 35 G N 0.495 108.966 108.800 -0.549 0.000 2.482 35 G HA2 0.489 4.445 3.960 -0.007 0.000 0.317 35 G HA3 0.489 4.445 3.960 -0.007 0.000 0.317 35 G C -1.490 173.343 174.900 -0.112 0.000 1.241 35 G CA -0.483 44.147 45.100 -0.784 0.000 0.967 35 G HN 0.441 nan 8.290 nan 0.000 0.482 36 D N 1.245 121.662 120.400 0.029 0.000 2.375 36 D HA 0.450 5.086 4.640 -0.007 0.000 0.259 36 D C 1.125 177.569 176.300 0.239 0.000 1.235 36 D CA -0.208 53.892 54.000 0.167 0.000 0.924 36 D CB 1.370 42.204 40.800 0.057 0.000 1.143 36 D HN 0.348 nan 8.370 nan 0.000 0.529 37 A N 2.234 125.291 122.820 0.394 0.000 2.015 37 A HA -0.134 4.182 4.320 -0.007 0.000 0.219 37 A C 2.068 179.753 177.584 0.167 0.000 1.163 37 A CA 1.990 54.196 52.037 0.281 0.000 0.646 37 A CB -0.561 18.595 19.000 0.260 0.000 0.806 37 A HN 0.576 nan 8.150 nan 0.000 0.448 38 T N -0.926 113.724 114.554 0.159 0.000 2.867 38 T HA -0.082 4.264 4.350 -0.007 0.000 0.268 38 T C 1.493 176.244 174.700 0.084 0.000 1.057 38 T CA 1.517 63.683 62.100 0.109 0.000 1.136 38 T CB -0.555 68.371 68.868 0.096 0.000 0.874 38 T HN 0.836 nan 8.240 nan 0.000 0.466 39 I N -3.260 117.361 120.570 0.084 0.000 4.082 39 I HA 0.626 4.792 4.170 -0.007 0.000 0.337 39 I C 1.335 177.491 176.117 0.066 0.000 1.352 39 I CA -0.131 61.211 61.300 0.070 0.000 1.097 39 I CB -0.138 37.904 38.000 0.069 0.000 1.048 39 I HN 0.296 nan 8.210 nan 0.000 0.393 40 G N 2.491 111.326 108.800 0.058 0.000 2.225 40 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.264 40 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.264 40 G C -0.038 174.834 174.900 -0.047 0.000 1.060 40 G CA 0.485 45.597 45.100 0.020 0.000 0.833 40 G HN 0.633 nan 8.290 nan 0.000 0.498 41 K N -0.304 120.042 120.400 -0.091 0.000 2.324 41 K HA 0.770 5.086 4.320 -0.007 0.000 0.253 41 K C -0.085 176.339 176.600 -0.294 0.000 0.932 41 K CA -1.151 54.956 56.287 -0.300 0.000 0.799 41 K CB 1.167 33.484 32.500 -0.306 0.000 1.154 41 K HN 0.508 nan 8.250 nan 0.000 0.425 42 L N -0.391 120.606 121.223 -0.377 0.000 2.350 42 L HA 0.704 5.040 4.340 -0.007 0.000 0.260 42 L C -0.914 175.763 176.870 -0.322 0.000 1.015 42 L CA -0.567 54.057 54.840 -0.359 0.000 0.821 42 L CB 2.105 43.929 42.059 -0.391 0.000 1.370 42 L HN 0.427 nan 8.230 nan 0.000 0.416 43 T N 2.477 116.862 114.554 -0.281 0.000 3.031 43 T HA 0.800 5.146 4.350 -0.007 0.000 0.305 43 T C -0.783 173.775 174.700 -0.235 0.000 0.985 43 T CA -0.250 61.715 62.100 -0.225 0.000 1.008 43 T CB 0.962 69.714 68.868 -0.194 0.000 1.005 43 T HN 0.579 nan 8.240 nan 0.000 0.444 44 L N 2.118 123.194 121.223 -0.243 0.000 2.393 44 L HA 0.670 5.006 4.340 -0.007 0.000 0.260 44 L C -0.432 176.172 176.870 -0.443 0.000 1.002 44 L CA -0.986 53.607 54.840 -0.412 0.000 0.818 44 L CB 2.574 44.277 42.059 -0.592 0.000 1.369 44 L HN 0.316 nan 8.230 nan 0.000 0.412 45 K N 1.660 121.745 120.400 -0.525 0.000 2.413 45 K HA 0.594 4.910 4.320 -0.007 0.000 0.257 45 K C -1.833 174.495 176.600 -0.455 0.000 0.946 45 K CA -0.406 55.669 56.287 -0.354 0.000 0.823 45 K CB 1.119 33.513 32.500 -0.176 0.000 1.109 45 K HN 0.352 nan 8.250 nan 0.000 0.427 46 F N 4.831 124.740 119.950 -0.068 0.000 2.458 46 F HA 0.443 4.968 4.527 -0.003 0.000 0.336 46 F C 0.290 176.094 175.800 0.006 0.000 1.114 46 F CA -1.054 56.937 58.000 -0.017 0.000 0.987 46 F CB 1.182 40.174 39.000 -0.013 0.000 1.130 46 F HN 0.160 nan 8.300 nan 0.000 0.458 47 I N 2.337 123.118 120.570 0.353 0.000 2.460 47 I HA 0.172 4.338 4.170 -0.007 0.000 0.298 47 I C -0.276 176.161 176.117 0.534 0.000 0.989 47 I CA -0.854 60.662 61.300 0.360 0.000 1.173 47 I CB 1.643 39.765 38.000 0.202 0.000 1.338 47 I HN 0.596 nan 8.210 nan 0.000 0.456 48 C N 5.936 125.573 119.300 0.562 0.000 2.349 48 C HA 0.265 4.721 4.460 -0.007 0.000 0.348 48 C C 1.814 176.943 174.990 0.233 0.000 1.223 48 C CA -0.192 59.054 59.018 0.380 0.000 1.746 48 C CB -0.910 27.007 27.740 0.295 0.000 2.360 48 C HN 0.979 nan 8.230 nan 0.000 0.533 49 T N 0.881 115.550 114.554 0.191 0.000 3.055 49 T HA -0.093 4.253 4.350 -0.007 0.000 0.265 49 T C 1.291 176.052 174.700 0.100 0.000 1.111 49 T CA 1.547 63.725 62.100 0.131 0.000 1.118 49 T CB -0.380 68.552 68.868 0.107 0.000 0.909 49 T HN 0.845 nan 8.240 nan 0.000 0.501 50 T N -2.313 112.306 114.554 0.108 0.000 3.069 50 T HA 0.617 4.963 4.350 -0.007 0.000 0.252 50 T C 1.277 176.017 174.700 0.066 0.000 1.053 50 T CA 0.267 62.417 62.100 0.082 0.000 0.964 50 T CB 0.140 69.066 68.868 0.096 0.000 1.005 50 T HN 0.816 nan 8.240 nan 0.000 0.532 51 G N 1.440 110.283 108.800 0.073 0.000 2.390 51 G HA2 -0.044 3.912 3.960 -0.007 0.000 0.202 51 G HA3 -0.044 3.912 3.960 -0.007 0.000 0.202 51 G C -1.221 173.707 174.900 0.046 0.000 1.210 51 G CA -0.691 44.440 45.100 0.051 0.000 1.271 51 G HN 0.411 nan 8.290 nan 0.000 0.543 52 K N 1.075 121.475 120.400 -0.000 0.000 2.349 52 K HA 0.416 4.732 4.320 -0.007 0.000 0.288 52 K C 0.003 176.540 176.600 -0.105 0.000 1.058 52 K CA -0.556 55.709 56.287 -0.038 0.000 0.953 52 K CB 1.049 33.503 32.500 -0.075 0.000 0.997 52 K HN 0.486 nan 8.250 nan 0.000 0.477 53 L N 8.376 129.494 121.223 -0.173 0.000 2.534 53 L HA 0.033 4.369 4.340 -0.007 0.000 0.271 53 L C -1.464 175.198 176.870 -0.348 0.000 1.178 53 L CA -0.526 54.068 54.840 -0.409 0.000 0.907 53 L CB 0.648 42.242 42.059 -0.775 0.000 1.164 53 L HN 0.543 nan 8.230 nan 0.000 0.482 54 P HA -0.030 nan 4.420 nan 0.000 0.231 54 P C -0.057 177.148 177.300 -0.158 0.000 1.168 54 P CA 0.643 63.611 63.100 -0.220 0.000 0.779 54 P CB 0.067 31.642 31.700 -0.208 0.000 0.844 55 V N -4.755 114.880 119.914 -0.465 0.000 3.019 55 V HA 0.709 4.825 4.120 -0.007 0.000 0.317 55 V C -3.066 172.739 176.094 -0.481 0.000 1.094 55 V CA -3.275 58.694 62.300 -0.551 0.000 1.000 55 V CB 1.195 32.705 31.823 -0.521 0.000 1.060 55 V HN -0.299 nan 8.190 nan 0.000 0.443 56 P HA 0.279 nan 4.420 nan 0.000 0.279 56 P C -0.191 177.064 177.300 -0.074 0.000 1.239 56 P CA -0.021 62.969 63.100 -0.183 0.000 0.789 56 P CB 0.532 32.148 31.700 -0.140 0.000 0.933 57 W N 3.846 125.198 121.300 0.086 0.000 2.305 57 W HA -0.158 4.505 4.660 0.006 0.000 0.308 57 W C -0.642 175.951 176.519 0.124 0.000 1.226 57 W CA 1.538 58.950 57.345 0.112 0.000 1.253 57 W CB -2.539 27.058 29.460 0.229 0.000 1.146 57 W HN 0.529 nan 8.180 nan 0.000 0.507 58 P HA -0.196 nan 4.420 nan 0.000 0.220 58 P C 1.523 179.070 177.300 0.413 0.000 1.144 58 P CA 2.663 66.012 63.100 0.414 0.000 0.800 58 P CB -0.571 31.352 31.700 0.371 0.000 0.772 59 T N -4.167 110.510 114.554 0.206 0.000 3.055 59 T HA 0.038 4.384 4.350 -0.007 0.000 0.265 59 T C 1.436 176.415 174.700 0.465 0.000 1.111 59 T CA 0.605 62.875 62.100 0.284 0.000 1.118 59 T CB -0.867 68.056 68.868 0.093 0.000 0.909 59 T HN 0.082 nan 8.240 nan 0.000 0.501 60 L N 0.468 121.871 121.223 0.299 0.000 2.607 60 L HA 0.273 4.609 4.340 -0.007 0.000 0.228 60 L C 2.388 179.354 176.870 0.160 0.000 1.123 60 L CA -0.172 54.791 54.840 0.207 0.000 0.890 60 L CB -0.152 41.953 42.059 0.077 0.000 1.103 60 L HN 0.105 nan 8.230 nan 0.000 0.468 61 V N 0.697 120.733 119.914 0.203 0.000 2.255 61 V HA -0.314 3.802 4.120 -0.007 0.000 0.247 61 V C 2.769 178.874 176.094 0.018 0.000 1.051 61 V CA 2.799 65.107 62.300 0.013 0.000 1.018 61 V CB -0.743 30.941 31.823 -0.231 0.000 0.641 61 V HN 0.682 nan 8.190 nan 0.000 0.445 62 T N -3.984 110.671 114.554 0.168 0.000 2.995 62 T HA -0.134 4.212 4.350 -0.007 0.000 0.269 62 T C 1.678 176.494 174.700 0.192 0.000 1.091 62 T CA 1.667 63.867 62.100 0.167 0.000 1.128 62 T CB -0.315 68.739 68.868 0.310 0.000 0.891 62 T HN 0.439 nan 8.240 nan 0.000 0.492 63 T N 1.685 116.355 114.554 0.194 0.000 2.894 63 T HA 0.319 4.665 4.350 -0.007 0.000 0.258 63 T C 0.949 175.707 174.700 0.097 0.000 1.043 63 T CA 0.216 62.408 62.100 0.153 0.000 1.141 63 T CB -0.294 68.654 68.868 0.134 0.000 0.873 63 T HN 0.300 nan 8.240 nan 0.000 0.449 69 Q N -0.252 119.553 119.800 0.009 0.000 2.435 69 Q HA -0.088 4.248 4.340 -0.007 0.000 0.207 69 Q C 2.017 177.727 176.000 -0.483 0.000 0.956 69 Q CA 1.343 56.921 55.803 -0.376 0.000 0.917 69 Q CB 0.126 28.243 28.738 -1.036 0.000 0.997 69 Q HN 0.929 nan 8.270 nan 0.000 0.497 70 C N -1.157 117.993 119.300 -0.249 0.000 2.437 70 C HA 0.023 4.479 4.460 -0.007 0.000 0.283 70 C C 1.795 176.407 174.990 -0.631 0.000 1.424 70 C CA -0.325 58.455 59.018 -0.396 0.000 1.782 70 C CB -1.552 25.934 27.740 -0.424 0.000 1.833 70 C HN 0.202 nan 8.230 nan 0.000 0.532 71 F N 2.141 122.016 119.950 -0.125 0.000 2.731 71 F HA 0.443 4.965 4.527 -0.007 0.000 0.304 71 F C 1.706 177.457 175.800 -0.081 0.000 1.133 71 F CA 0.166 58.133 58.000 -0.054 0.000 1.380 71 F CB -0.746 38.264 39.000 0.017 0.000 1.079 71 F HN 0.230 nan 8.300 nan 0.000 0.550 72 A N 1.001 123.827 122.820 0.011 0.000 2.462 72 A HA 0.226 4.542 4.320 -0.007 0.000 0.243 72 A C 0.698 178.312 177.584 0.050 0.000 1.076 72 A CA -0.477 51.543 52.037 -0.028 0.000 0.773 72 A CB 0.140 19.114 19.000 -0.043 0.000 1.010 72 A HN 0.367 nan 8.150 nan 0.000 0.493 73 R N 1.854 122.342 120.500 -0.021 0.000 2.242 73 R HA 0.227 4.563 4.340 -0.007 0.000 0.334 73 R C -1.542 174.731 176.300 -0.046 0.000 1.071 73 R CA 0.011 56.119 56.100 0.013 0.000 0.922 73 R CB -0.026 30.272 30.300 -0.004 0.000 1.023 73 R HN 0.682 nan 8.270 nan 0.000 0.458 74 Y N 6.406 126.673 120.300 -0.055 0.000 2.365 74 Y HA 0.253 4.799 4.550 -0.007 0.000 0.340 74 Y C -1.700 174.149 175.900 -0.085 0.000 1.016 74 Y CA -2.071 55.982 58.100 -0.078 0.000 1.196 74 Y CB 1.080 39.497 38.460 -0.071 0.000 1.167 74 Y HN 0.580 nan 8.280 nan 0.000 0.509 75 P HA 0.004 nan 4.420 nan 0.000 0.271 75 P C 0.263 177.538 177.300 -0.042 0.000 1.233 75 P CA -0.012 63.063 63.100 -0.041 0.000 0.789 75 P CB 0.928 32.590 31.700 -0.063 0.000 0.951 76 D N -0.173 120.257 120.400 0.050 0.000 2.123 76 D HA -0.188 4.448 4.640 -0.007 0.000 0.196 76 D C 1.494 177.827 176.300 0.054 0.000 0.992 76 D CA 1.463 55.500 54.000 0.062 0.000 0.833 76 D CB -0.495 40.360 40.800 0.092 0.000 0.954 76 D HN 0.582 nan 8.370 nan 0.000 0.455 77 H N -1.007 118.083 119.070 0.032 0.000 2.556 77 H HA 0.148 4.700 4.556 -0.007 0.000 0.268 77 H C 1.122 176.490 175.328 0.068 0.000 0.996 77 H CA 0.369 56.439 56.048 0.036 0.000 1.157 77 H CB -0.273 29.507 29.762 0.030 0.000 1.355 77 H HN 0.231 nan 8.280 nan 0.000 0.597 78 M N 0.026 119.444 119.600 -0.303 0.000 2.300 78 M HA 0.131 4.607 4.480 -0.007 0.000 0.313 78 M C 1.224 177.537 176.300 0.023 0.000 0.988 78 M CA -0.244 54.987 55.300 -0.115 0.000 1.012 78 M CB 0.690 33.148 32.600 -0.237 0.000 1.586 78 M HN -0.086 nan 8.290 nan 0.000 0.562 79 K N 1.665 122.047 120.400 -0.029 0.000 2.127 79 K HA -0.208 4.108 4.320 -0.007 0.000 0.208 79 K C 1.743 178.248 176.600 -0.159 0.000 1.047 79 K CA 1.662 57.914 56.287 -0.059 0.000 0.927 79 K CB -0.596 31.875 32.500 -0.047 0.000 0.716 79 K HN 0.655 nan 8.250 nan 0.000 0.450 80 Q N -0.181 119.489 119.800 -0.215 0.000 2.368 80 Q HA -0.148 4.188 4.340 -0.007 0.000 0.210 80 Q C 0.817 176.551 176.000 -0.442 0.000 0.982 80 Q CA 1.273 56.872 55.803 -0.341 0.000 0.884 80 Q CB -0.261 28.218 28.738 -0.433 0.000 0.933 80 Q HN 0.459 nan 8.270 nan 0.000 0.460 81 H N -0.138 118.842 119.070 -0.150 0.000 2.594 81 H HA 0.166 4.718 4.556 -0.007 0.000 0.279 81 H C -0.410 174.732 175.328 -0.310 0.000 1.042 81 H CA -0.130 55.817 56.048 -0.168 0.000 1.177 81 H CB 0.517 30.150 29.762 -0.215 0.000 1.524 81 H HN 0.220 nan 8.280 nan 0.000 0.537 82 D N 0.955 121.058 120.400 -0.494 0.000 2.494 82 D HA -0.050 4.586 4.640 -0.007 0.000 0.217 82 D C 1.076 177.163 176.300 -0.355 0.000 1.153 82 D CA -0.519 52.963 54.000 -0.864 0.000 0.954 82 D CB -0.359 39.782 40.800 -1.099 0.000 1.034 82 D HN 0.088 nan 8.370 nan 0.000 0.518 83 F N 3.609 123.319 119.950 -0.400 0.000 2.134 83 F HA -0.138 4.385 4.527 -0.007 0.000 0.299 83 F C 1.177 176.788 175.800 -0.314 0.000 1.097 83 F CA 1.358 59.134 58.000 -0.374 0.000 1.264 83 F CB -0.267 38.436 39.000 -0.496 0.000 1.001 83 F HN 0.232 nan 8.300 nan 0.000 0.479 84 F N 1.211 121.046 119.950 -0.192 0.000 2.025 84 F HA -0.218 4.305 4.527 -0.007 0.000 0.297 84 F C 2.466 178.122 175.800 -0.239 0.000 1.132 84 F CA 2.068 59.945 58.000 -0.205 0.000 1.191 84 F CB -1.055 37.940 39.000 -0.009 0.000 0.963 84 F HN -0.182 nan 8.300 nan 0.000 0.481 85 K N 0.157 120.471 120.400 -0.144 0.000 2.152 85 K HA -0.132 4.184 4.320 -0.007 0.000 0.206 85 K C 1.716 178.261 176.600 -0.092 0.000 1.048 85 K CA 1.499 57.656 56.287 -0.218 0.000 0.933 85 K CB -0.427 31.865 32.500 -0.347 0.000 0.721 85 K HN 0.288 nan 8.250 nan 0.000 0.447 86 S N -0.377 115.207 115.700 -0.193 0.000 2.840 86 S HA 0.188 4.654 4.470 -0.007 0.000 0.235 86 S C 1.179 175.668 174.600 -0.185 0.000 0.968 86 S CA 0.176 58.280 58.200 -0.161 0.000 1.026 86 S CB 0.389 63.488 63.200 -0.169 0.000 0.788 86 S HN 0.246 nan 8.310 nan 0.000 0.487 87 A N 0.559 123.289 122.820 -0.151 0.000 2.343 87 A HA 0.662 4.978 4.320 -0.007 0.000 0.223 87 A C 0.408 177.990 177.584 -0.003 0.000 1.214 87 A CA -0.064 51.886 52.037 -0.145 0.000 0.900 87 A CB 0.192 19.095 19.000 -0.162 0.000 0.942 87 A HN 0.535 nan 8.150 nan 0.000 0.507 88 M N -0.315 119.315 119.600 0.050 0.000 2.437 88 M HA 0.266 4.742 4.480 -0.007 0.000 0.203 88 M C -3.049 173.312 176.300 0.102 0.000 0.957 88 M CA -1.411 53.981 55.300 0.154 0.000 0.872 88 M CB 1.830 34.587 32.600 0.261 0.000 2.556 88 M HN 0.019 nan 8.290 nan 0.000 0.428 89 P HA 0.332 nan 4.420 nan 0.000 0.310 89 P C 0.481 177.870 177.300 0.148 0.000 1.351 89 P CA 0.399 63.622 63.100 0.205 0.000 1.116 89 P CB 1.379 33.145 31.700 0.111 0.000 1.589 90 E N -0.837 119.409 120.200 0.076 0.000 3.871 90 E HA -0.234 4.112 4.350 -0.007 0.000 0.251 90 E C 0.987 177.614 176.600 0.046 0.000 1.260 90 E CA 2.590 59.023 56.400 0.053 0.000 2.039 90 E CB -2.080 27.645 29.700 0.041 0.000 1.794 90 E HN 0.838 nan 8.360 nan 0.000 0.307 91 G N -0.149 108.673 108.800 0.036 0.000 2.796 91 G HA2 0.177 4.133 3.960 -0.007 0.000 0.571 91 G HA3 0.177 4.133 3.960 -0.007 0.000 0.571 91 G C -0.479 174.437 174.900 0.026 0.000 1.370 91 G CA 0.287 45.351 45.100 -0.060 0.000 0.856 91 G HN 1.757 nan 8.290 nan 0.000 0.538 92 Y N -3.586 116.765 120.300 0.086 0.000 2.644 92 Y HA 0.765 5.310 4.550 -0.008 0.000 0.338 92 Y C -0.217 175.772 175.900 0.148 0.000 1.119 92 Y CA -1.564 56.615 58.100 0.133 0.000 1.060 92 Y CB 0.908 39.488 38.460 0.201 0.000 1.294 92 Y HN 0.851 nan 8.280 nan 0.000 0.472 93 V N 2.200 122.390 119.914 0.461 0.000 2.370 93 V HA 0.399 4.515 4.120 -0.007 0.000 0.283 93 V C -0.538 175.786 176.094 0.383 0.000 1.023 93 V CA -0.586 61.915 62.300 0.335 0.000 0.857 93 V CB 1.046 32.994 31.823 0.207 0.000 0.985 93 V HN 0.812 nan 8.190 nan 0.000 0.443 94 Q N 3.662 123.685 119.800 0.372 0.000 2.325 94 Q HA 0.486 4.822 4.340 -0.007 0.000 0.262 94 Q C -0.762 175.365 176.000 0.211 0.000 0.968 94 Q CA -0.360 55.630 55.803 0.310 0.000 0.877 94 Q CB 1.423 30.391 28.738 0.383 0.000 1.253 94 Q HN 0.800 nan 8.270 nan 0.000 0.448 95 E N 3.291 123.593 120.200 0.169 0.000 2.222 95 E HA 0.530 4.876 4.350 -0.007 0.000 0.267 95 E C -1.103 175.574 176.600 0.129 0.000 0.884 95 E CA -0.728 55.751 56.400 0.131 0.000 0.764 95 E CB 2.033 31.794 29.700 0.102 0.000 1.169 95 E HN 0.446 nan 8.360 nan 0.000 0.413 96 R N 0.839 121.409 120.500 0.115 0.000 2.771 96 R HA 0.488 4.824 4.340 -0.007 0.000 0.274 96 R C -1.136 175.212 176.300 0.080 0.000 0.987 96 R CA -0.707 55.456 56.100 0.105 0.000 0.908 96 R CB 2.456 32.820 30.300 0.107 0.000 1.213 96 R HN 0.362 nan 8.270 nan 0.000 0.468 97 T N 2.652 117.252 114.554 0.076 0.000 2.797 97 T HA 0.520 4.866 4.350 -0.007 0.000 0.279 97 T C -0.234 174.468 174.700 0.004 0.000 0.991 97 T CA -0.489 61.641 62.100 0.050 0.000 0.979 97 T CB 0.863 69.728 68.868 -0.007 0.000 0.943 97 T HN 0.297 nan 8.240 nan 0.000 0.444 98 I N 2.827 123.347 120.570 -0.083 0.000 2.382 98 I HA 0.307 4.473 4.170 -0.007 0.000 0.285 98 I C 0.029 175.984 176.117 -0.269 0.000 1.007 98 I CA -0.644 60.436 61.300 -0.366 0.000 1.142 98 I CB 1.517 39.159 38.000 -0.597 0.000 1.289 98 I HN 0.517 nan 8.210 nan 0.000 0.453 99 S N 6.169 121.735 115.700 -0.223 0.000 2.422 99 S HA 0.507 4.973 4.470 -0.007 0.000 0.298 99 S C -0.440 174.009 174.600 -0.251 0.000 1.118 99 S CA -0.570 57.537 58.200 -0.156 0.000 1.083 99 S CB 0.249 63.419 63.200 -0.049 0.000 0.971 99 S HN 0.258 nan 8.310 nan 0.000 0.478 100 F N 2.732 122.605 119.950 -0.128 0.000 2.444 100 F HA 0.260 4.790 4.527 0.004 0.000 0.360 100 F C 1.082 176.833 175.800 -0.080 0.000 1.106 100 F CA -0.587 57.367 58.000 -0.077 0.000 1.170 100 F CB 0.535 39.503 39.000 -0.053 0.000 1.113 100 F HN 0.447 nan 8.300 nan 0.000 0.521 101 K N 4.290 124.736 120.400 0.075 0.000 2.511 101 K HA -0.112 4.204 4.320 -0.007 0.000 0.280 101 K C 0.245 176.868 176.600 0.038 0.000 1.008 101 K CA 0.546 56.853 56.287 0.033 0.000 1.050 101 K CB 0.161 32.674 32.500 0.023 0.000 0.889 101 K HN 0.750 nan 8.250 nan 0.000 0.484 102 D N 1.635 122.036 120.400 0.002 0.000 3.012 102 D HA -0.218 4.418 4.640 -0.007 0.000 0.222 102 D C -0.273 176.011 176.300 -0.027 0.000 1.167 102 D CA 1.272 55.266 54.000 -0.012 0.000 0.854 102 D CB -0.462 40.339 40.800 0.001 0.000 1.107 102 D HN 0.667 nan 8.370 nan 0.000 0.421 103 D N -1.851 118.516 120.400 -0.055 0.000 2.921 103 D HA 0.516 5.152 4.640 -0.007 0.000 0.329 103 D C 0.620 176.696 176.300 -0.372 0.000 1.293 103 D CA 0.259 54.176 54.000 -0.138 0.000 0.964 103 D CB 0.726 41.506 40.800 -0.033 0.000 1.435 103 D HN -0.014 nan 8.370 nan 0.000 0.548 104 G N -0.484 107.723 108.800 -0.987 0.000 2.525 104 G HA2 0.512 4.468 3.960 -0.007 0.000 0.276 104 G HA3 0.512 4.468 3.960 -0.007 0.000 0.276 104 G C -0.698 173.607 174.900 -0.991 0.000 1.388 104 G CA -0.128 44.019 45.100 -1.589 0.000 1.050 104 G HN 0.451 nan 8.290 nan 0.000 0.520 105 K N -1.404 118.635 120.400 -0.601 0.000 2.375 105 K HA 0.569 4.885 4.320 -0.007 0.000 0.249 105 K C -1.768 175.064 176.600 0.387 0.000 0.942 105 K CA -1.208 55.069 56.287 -0.017 0.000 0.806 105 K CB 1.493 33.977 32.500 -0.027 0.000 1.227 105 K HN 0.453 nan 8.250 nan 0.000 0.430 106 Y N 0.845 121.353 120.300 0.346 0.000 2.361 106 Y HA 0.526 5.064 4.550 -0.020 0.000 0.332 106 Y C 0.328 176.299 175.900 0.119 0.000 1.101 106 Y CA -1.904 56.356 58.100 0.267 0.000 1.137 106 Y CB 1.706 40.336 38.460 0.284 0.000 1.207 106 Y HN 0.539 nan 8.280 nan 0.000 0.463 107 K N 1.769 122.319 120.400 0.250 0.000 2.323 107 K HA 0.550 4.866 4.320 -0.007 0.000 0.259 107 K C -0.725 175.935 176.600 0.100 0.000 0.947 107 K CA -0.681 55.688 56.287 0.135 0.000 0.819 107 K CB 1.740 34.293 32.500 0.088 0.000 1.109 107 K HN 0.754 nan 8.250 nan 0.000 0.429 108 T N 0.004 114.613 114.554 0.092 0.000 2.876 108 T HA 0.495 4.841 4.350 -0.007 0.000 0.289 108 T C -0.532 174.214 174.700 0.078 0.000 1.014 108 T CA -0.997 61.147 62.100 0.073 0.000 0.986 108 T CB 1.784 70.705 68.868 0.088 0.000 1.021 108 T HN 0.484 nan 8.240 nan 0.000 0.458 109 R N 1.273 121.811 120.500 0.063 0.000 2.476 109 R HA 0.718 5.054 4.340 -0.007 0.000 0.305 109 R C -1.276 175.072 176.300 0.081 0.000 0.965 109 R CA -0.626 55.520 56.100 0.077 0.000 0.867 109 R CB 1.603 31.938 30.300 0.060 0.000 1.176 109 R HN 0.974 nan 8.270 nan 0.000 0.447 110 A N 3.384 126.274 122.820 0.116 0.000 2.386 110 A HA 0.598 4.914 4.320 -0.007 0.000 0.311 110 A C -1.171 176.492 177.584 0.130 0.000 1.068 110 A CA -0.590 51.518 52.037 0.118 0.000 0.743 110 A CB 1.934 21.021 19.000 0.146 0.000 1.258 110 A HN 0.434 nan 8.150 nan 0.000 0.429 111 V N 2.669 122.633 119.914 0.083 0.000 2.384 111 V HA 0.413 4.529 4.120 -0.007 0.000 0.287 111 V C -0.502 175.583 176.094 -0.015 0.000 1.020 111 V CA -0.420 61.912 62.300 0.053 0.000 0.850 111 V CB 1.470 33.317 31.823 0.040 0.000 0.987 111 V HN 0.634 nan 8.190 nan 0.000 0.436 112 V N 6.854 126.690 119.914 -0.131 0.000 2.334 112 V HA 0.587 4.703 4.120 -0.007 0.000 0.281 112 V C -0.020 175.865 176.094 -0.347 0.000 1.016 112 V CA -0.544 61.585 62.300 -0.286 0.000 0.832 112 V CB 1.112 32.622 31.823 -0.522 0.000 0.999 112 V HN 1.031 nan 8.190 nan 0.000 0.439 113 K N 3.404 123.674 120.400 -0.217 0.000 2.499 113 K HA 0.692 5.008 4.320 -0.007 0.000 0.277 113 K C -1.426 175.070 176.600 -0.174 0.000 1.025 113 K CA -0.942 55.259 56.287 -0.143 0.000 0.900 113 K CB 1.720 34.196 32.500 -0.040 0.000 1.494 113 K HN 0.176 nan 8.250 nan 0.000 0.442 114 F N 1.259 121.182 119.950 -0.045 0.000 2.394 114 F HA 0.267 4.790 4.527 -0.005 0.000 0.340 114 F C -0.027 175.756 175.800 -0.029 0.000 1.105 114 F CA -0.032 57.943 58.000 -0.042 0.000 1.124 114 F CB 1.627 40.586 39.000 -0.069 0.000 1.145 114 F HN 0.446 nan 8.300 nan 0.000 0.505 115 E N 2.217 122.514 120.200 0.162 0.000 2.149 115 E HA 0.343 4.689 4.350 -0.007 0.000 0.255 115 E C 0.774 177.440 176.600 0.110 0.000 0.888 115 E CA -0.162 56.300 56.400 0.103 0.000 0.742 115 E CB 1.294 31.026 29.700 0.053 0.000 1.164 115 E HN 0.856 nan 8.360 nan 0.000 0.422 116 G N 4.290 113.141 108.800 0.085 0.000 2.740 116 G HA2 -0.522 3.434 3.960 -0.007 0.000 0.365 116 G HA3 -0.522 3.434 3.960 -0.007 0.000 0.365 116 G C 1.029 175.979 174.900 0.083 0.000 1.135 116 G CA 1.441 46.569 45.100 0.048 0.000 0.948 116 G HN 0.634 nan 8.290 nan 0.000 0.629 117 D N 0.240 120.689 120.400 0.082 0.000 2.123 117 D HA 0.164 4.800 4.640 -0.007 0.000 0.200 117 D C 1.500 177.924 176.300 0.207 0.000 0.976 117 D CA 1.512 55.568 54.000 0.093 0.000 0.831 117 D CB -0.013 40.815 40.800 0.048 0.000 0.974 117 D HN 0.427 nan 8.370 nan 0.000 0.469 118 T N 0.333 114.992 114.554 0.174 0.000 2.875 118 T HA 0.363 4.709 4.350 -0.007 0.000 0.284 118 T C -0.392 174.308 174.700 0.000 0.000 0.995 118 T CA -0.671 61.493 62.100 0.107 0.000 1.060 118 T CB 1.634 70.525 68.868 0.038 0.000 0.967 118 T HN -0.045 nan 8.240 nan 0.000 0.476 119 L N 4.399 125.500 121.223 -0.203 0.000 2.281 119 L HA 0.499 4.835 4.340 -0.007 0.000 0.285 119 L C -0.870 175.901 176.870 -0.165 0.000 1.074 119 L CA -0.090 54.463 54.840 -0.477 0.000 0.817 119 L CB 0.440 42.194 42.059 -0.509 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 4.847 124.667 119.914 -0.156 0.000 2.417 120 V HA 0.444 4.560 4.120 -0.007 0.000 0.291 120 V C -0.369 175.702 176.094 -0.038 0.000 1.024 120 V CA -0.724 61.543 62.300 -0.056 0.000 0.861 120 V CB 1.586 33.388 31.823 -0.034 0.000 0.985 120 V HN 0.785 nan 8.190 nan 0.000 0.436 121 N N 4.496 123.208 118.700 0.021 0.000 2.518 121 N HA 0.372 5.108 4.740 -0.007 0.000 0.254 121 N C -0.611 174.937 175.510 0.064 0.000 0.979 121 N CA -0.471 52.609 53.050 0.050 0.000 0.930 121 N CB 0.974 39.525 38.487 0.107 0.000 1.152 121 N HN 0.562 nan 8.380 nan 0.000 0.505 122 R N 3.683 124.211 120.500 0.046 0.000 2.295 122 R HA 0.520 4.856 4.340 -0.007 0.000 0.324 122 R C -0.555 175.773 176.300 0.047 0.000 0.968 122 R CA -0.630 55.497 56.100 0.044 0.000 0.837 122 R CB 1.138 31.455 30.300 0.029 0.000 1.133 122 R HN 0.528 nan 8.270 nan 0.000 0.450 123 I N 1.307 121.900 120.570 0.038 0.000 2.498 123 I HA 0.307 4.473 4.170 -0.007 0.000 0.290 123 I C 0.272 176.381 176.117 -0.014 0.000 1.032 123 I CA -0.595 60.721 61.300 0.028 0.000 1.073 123 I CB 2.118 40.141 38.000 0.037 0.000 1.251 123 I HN 0.571 nan 8.210 nan 0.000 0.426 124 E N 6.133 126.324 120.200 -0.014 0.000 2.179 124 E HA 0.771 5.117 4.350 -0.007 0.000 0.275 124 E C -1.365 175.203 176.600 -0.053 0.000 0.945 124 E CA -0.682 55.688 56.400 -0.050 0.000 0.792 124 E CB 2.157 31.837 29.700 -0.033 0.000 1.125 124 E HN 0.550 nan 8.360 nan 0.000 0.397 125 L N 0.277 121.433 121.223 -0.110 0.000 2.436 125 L HA 0.719 5.055 4.340 -0.007 0.000 0.268 125 L C -1.028 175.777 176.870 -0.109 0.000 0.974 125 L CA -1.173 53.600 54.840 -0.112 0.000 0.826 125 L CB 2.030 43.981 42.059 -0.180 0.000 1.291 125 L HN 0.488 nan 8.230 nan 0.000 0.406 126 K N 3.063 123.453 120.400 -0.017 0.000 2.502 126 K HA 0.736 5.052 4.320 -0.007 0.000 0.254 126 K C -0.608 176.107 176.600 0.191 0.000 0.947 126 K CA -0.411 55.905 56.287 0.048 0.000 0.834 126 K CB 1.801 34.330 32.500 0.048 0.000 1.112 126 K HN 1.027 nan 8.250 nan 0.000 0.427 127 G N 1.870 110.833 108.800 0.271 0.000 2.372 127 G HA2 0.474 4.430 3.960 -0.007 0.000 0.323 127 G HA3 0.474 4.430 3.960 -0.007 0.000 0.323 127 G C -0.410 174.751 174.900 0.434 0.000 1.152 127 G CA -0.294 45.158 45.100 0.587 0.000 0.906 127 G HN 0.528 nan 8.290 nan 0.000 0.460 128 T N -0.927 113.854 114.554 0.377 0.000 2.906 128 T HA 0.524 4.870 4.350 -0.007 0.000 0.295 128 T C -0.278 174.410 174.700 -0.020 0.000 1.075 128 T CA -0.559 61.638 62.100 0.161 0.000 1.005 128 T CB 2.040 70.944 68.868 0.061 0.000 1.136 128 T HN 0.504 nan 8.240 nan 0.000 0.498 129 D N -0.345 120.039 120.400 -0.027 0.000 2.870 129 D HA -0.143 4.493 4.640 -0.007 0.000 0.228 129 D C -0.775 175.387 176.300 -0.230 0.000 1.147 129 D CA 0.732 54.654 54.000 -0.130 0.000 0.757 129 D CB -1.604 39.092 40.800 -0.175 0.000 1.091 129 D HN 0.557 nan 8.370 nan 0.000 0.429 130 F N 0.970 120.887 119.950 -0.055 0.000 2.412 130 F HA 0.199 4.686 4.527 -0.067 0.000 0.348 130 F C 1.663 177.420 175.800 -0.071 0.000 1.102 130 F CA -0.288 57.660 58.000 -0.086 0.000 1.196 130 F CB 0.722 39.647 39.000 -0.125 0.000 1.144 130 F HN -0.398 nan 8.300 nan 0.000 0.541 131 K N 2.937 123.390 120.400 0.087 0.000 2.412 131 K HA 0.010 4.326 4.320 -0.007 0.000 0.281 131 K C 0.864 177.498 176.600 0.057 0.000 1.027 131 K CA -0.024 56.290 56.287 0.046 0.000 0.989 131 K CB 0.682 33.193 32.500 0.018 0.000 0.935 131 K HN 0.712 nan 8.250 nan 0.000 0.475 132 E N 1.310 121.536 120.200 0.042 0.000 2.118 132 E HA -0.225 4.121 4.350 -0.007 0.000 0.195 132 E C 0.602 177.221 176.600 0.031 0.000 0.992 132 E CA 1.367 57.792 56.400 0.041 0.000 0.804 132 E CB 0.097 29.821 29.700 0.040 0.000 0.741 132 E HN 0.482 nan 8.360 nan 0.000 0.458 133 D N -0.387 120.027 120.400 0.023 0.000 2.462 133 D HA 0.124 4.760 4.640 -0.007 0.000 0.221 133 D C 0.247 176.553 176.300 0.010 0.000 1.173 133 D CA -0.049 53.961 54.000 0.017 0.000 0.831 133 D CB 0.217 41.026 40.800 0.016 0.000 1.001 133 D HN 0.107 nan 8.370 nan 0.000 0.499 134 G N -0.269 108.536 108.800 0.009 0.000 2.631 134 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.271 134 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.271 134 G C 1.083 175.967 174.900 -0.028 0.000 1.302 134 G CA -0.413 44.688 45.100 0.000 0.000 1.002 134 G HN 0.120 nan 8.290 nan 0.000 0.519 135 N N -0.797 117.879 118.700 -0.039 0.000 2.331 135 N HA -0.078 4.658 4.740 -0.007 0.000 0.180 135 N C 2.087 177.502 175.510 -0.159 0.000 1.019 135 N CA 0.583 53.595 53.050 -0.064 0.000 0.881 135 N CB -0.067 38.401 38.487 -0.032 0.000 0.972 135 N HN 0.361 nan 8.380 nan 0.000 0.435 136 I N 0.849 121.280 120.570 -0.232 0.000 2.185 136 I HA -0.104 4.062 4.170 -0.007 0.000 0.235 136 I C 2.164 178.019 176.117 -0.437 0.000 1.069 136 I CA 0.787 61.835 61.300 -0.421 0.000 1.354 136 I CB -0.618 37.003 38.000 -0.632 0.000 1.093 136 I HN -0.029 nan 8.210 nan 0.000 0.411 137 L N 0.296 121.354 121.223 -0.276 0.000 2.275 137 L HA -0.038 4.298 4.340 -0.007 0.000 0.215 137 L C 2.268 179.125 176.870 -0.022 0.000 1.119 137 L CA 1.035 55.779 54.840 -0.159 0.000 0.790 137 L CB -0.935 41.096 42.059 -0.048 0.000 0.919 137 L HN 0.417 nan 8.230 nan 0.000 0.443 138 G N -2.632 106.144 108.800 -0.040 0.000 2.744 138 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.211 138 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.211 138 G C 0.409 175.368 174.900 0.098 0.000 1.143 138 G CA -0.201 44.919 45.100 0.034 0.000 0.788 138 G HN 0.556 nan 8.290 nan 0.000 0.534 139 H N -0.785 118.243 119.070 -0.069 0.000 2.672 139 H HA -0.115 4.435 4.556 -0.011 0.000 0.325 139 H C 0.720 176.033 175.328 -0.025 0.000 1.158 139 H CA 1.212 57.225 56.048 -0.058 0.000 1.134 139 H CB -0.999 28.727 29.762 -0.059 0.000 1.553 139 H HN 0.430 nan 8.280 nan 0.000 0.419 140 K N 0.551 120.964 120.400 0.022 0.000 2.387 140 K HA 0.319 4.635 4.320 -0.007 0.000 0.203 140 K C 0.626 177.249 176.600 0.039 0.000 1.030 140 K CA -0.008 56.300 56.287 0.035 0.000 1.099 140 K CB 1.015 33.526 32.500 0.018 0.000 0.863 140 K HN 0.179 nan 8.250 nan 0.000 0.529 141 L N 1.942 123.185 121.223 0.034 0.000 2.312 141 L HA 0.251 4.587 4.340 -0.007 0.000 0.281 141 L C 0.219 177.163 176.870 0.124 0.000 1.070 141 L CA -0.519 54.358 54.840 0.062 0.000 0.805 141 L CB 1.210 43.279 42.059 0.016 0.000 1.174 141 L HN 0.140 nan 8.230 nan 0.000 0.434 142 E N 1.298 121.580 120.200 0.136 0.000 2.398 142 E HA -0.052 4.294 4.350 -0.007 0.000 0.263 142 E C -0.945 175.805 176.600 0.249 0.000 1.046 142 E CA -0.149 56.355 56.400 0.173 0.000 0.908 142 E CB 0.677 30.456 29.700 0.133 0.000 0.963 142 E HN 0.305 nan 8.360 nan 0.000 0.431 143 Y N 4.790 125.163 120.300 0.122 0.000 2.570 143 Y HA 0.060 4.605 4.550 -0.009 0.000 0.336 143 Y C -0.643 175.349 175.900 0.152 0.000 1.284 143 Y CA -0.172 58.013 58.100 0.142 0.000 1.761 143 Y CB -0.901 37.621 38.460 0.104 0.000 1.724 143 Y HN 0.496 nan 8.280 nan 0.000 0.455 144 N N 1.588 120.315 118.700 0.045 0.000 3.533 144 N HA 0.287 5.023 4.740 -0.007 0.000 0.229 144 N C -2.280 173.364 175.510 0.222 0.000 1.418 144 N CA -0.883 52.215 53.050 0.079 0.000 0.880 144 N CB 0.617 39.160 38.487 0.094 0.000 1.415 144 N HN 0.080 nan 8.380 nan 0.000 0.491 145 F N -0.137 119.828 119.950 0.025 0.000 2.603 145 F HA 0.601 5.123 4.527 -0.009 0.000 0.317 145 F C -0.509 175.304 175.800 0.021 0.000 1.066 145 F CA -0.531 57.509 58.000 0.066 0.000 0.941 145 F CB 2.010 41.059 39.000 0.083 0.000 1.291 145 F HN 0.463 nan 8.300 nan 0.000 0.472 146 N N 0.480 119.076 118.700 -0.174 0.000 2.518 146 N HA 0.314 5.050 4.740 -0.007 0.000 0.284 146 N C -1.321 173.942 175.510 -0.410 0.000 1.230 146 N CA -0.531 52.371 53.050 -0.246 0.000 0.941 146 N CB 1.798 40.095 38.487 -0.317 0.000 1.219 146 N HN 0.414 nan 8.380 nan 0.000 0.560 147 S N -0.771 114.652 115.700 -0.461 0.000 2.480 147 S HA 0.438 4.904 4.470 -0.007 0.000 0.286 147 S C -1.175 173.057 174.600 -0.613 0.000 1.180 147 S CA -0.381 57.605 58.200 -0.356 0.000 1.075 147 S CB -0.056 63.062 63.200 -0.136 0.000 0.996 147 S HN 0.475 nan 8.310 nan 0.000 0.487 148 H N 2.055 121.160 119.070 0.058 0.000 2.928 148 H HA 0.436 4.988 4.556 -0.006 0.000 0.371 148 H C -0.803 174.489 175.328 -0.060 0.000 1.186 148 H CA -0.928 55.110 56.048 -0.017 0.000 1.134 148 H CB 1.218 30.954 29.762 -0.045 0.000 1.824 148 H HN 0.591 nan 8.280 nan 0.000 0.554 149 N N 0.444 119.128 118.700 -0.027 0.000 2.392 149 N HA 0.351 5.087 4.740 -0.007 0.000 0.283 149 N C -1.234 174.008 175.510 -0.448 0.000 1.003 149 N CA -0.619 52.276 53.050 -0.260 0.000 0.892 149 N CB 2.188 40.305 38.487 -0.617 0.000 1.193 149 N HN 0.116 nan 8.380 nan 0.000 0.487 150 V N 3.687 123.332 119.914 -0.447 0.000 2.339 150 V HA 0.111 4.227 4.120 -0.007 0.000 0.261 150 V C -0.643 175.262 176.094 -0.314 0.000 1.058 150 V CA -0.399 61.574 62.300 -0.545 0.000 0.897 150 V CB -0.919 30.534 31.823 -0.617 0.000 1.052 150 V HN 0.597 nan 8.190 nan 0.000 0.480 151 Y N 5.326 125.640 120.300 0.022 0.000 2.531 151 Y HA 0.393 4.938 4.550 -0.008 0.000 0.347 151 Y C 0.522 176.424 175.900 0.004 0.000 1.024 151 Y CA -0.037 58.082 58.100 0.032 0.000 1.306 151 Y CB 0.327 38.802 38.460 0.024 0.000 1.149 151 Y HN 0.459 nan 8.280 nan 0.000 0.527 152 I N 2.843 123.408 120.570 -0.008 0.000 2.392 152 I HA 0.357 4.523 4.170 -0.007 0.000 0.295 152 I C 0.209 176.299 176.117 -0.044 0.000 0.985 152 I CA -0.350 60.906 61.300 -0.074 0.000 1.221 152 I CB 1.819 39.679 38.000 -0.234 0.000 1.366 152 I HN 0.474 nan 8.210 nan 0.000 0.467 153 T N 4.499 119.045 114.554 -0.013 0.000 2.912 153 T HA 0.652 4.998 4.350 -0.007 0.000 0.299 153 T C -0.572 174.104 174.700 -0.040 0.000 1.052 153 T CA -0.464 61.638 62.100 0.003 0.000 0.996 153 T CB 1.370 70.252 68.868 0.023 0.000 1.070 153 T HN 0.656 nan 8.240 nan 0.000 0.465 154 A N 2.644 125.450 122.820 -0.023 0.000 2.462 154 A HA 0.608 4.924 4.320 -0.007 0.000 0.243 154 A C 0.770 178.314 177.584 -0.066 0.000 1.076 154 A CA 0.404 52.403 52.037 -0.062 0.000 0.773 154 A CB -0.286 18.705 19.000 -0.015 0.000 1.010 154 A HN 1.159 nan 8.150 nan 0.000 0.493 155 T N 1.550 116.039 114.554 -0.108 0.000 3.042 155 T HA 0.614 4.960 4.350 -0.007 0.000 0.356 155 T C 0.541 175.206 174.700 -0.058 0.000 1.233 155 T CA 0.174 62.229 62.100 -0.075 0.000 1.038 155 T CB -0.273 68.541 68.868 -0.090 0.000 1.089 155 T HN 1.406 nan 8.240 nan 0.000 0.531 156 R N 1.455 121.937 120.500 -0.029 0.000 2.679 156 R HA 0.631 4.967 4.340 -0.007 0.000 0.268 156 R C 0.956 177.253 176.300 -0.006 0.000 1.044 156 R CA -0.025 56.068 56.100 -0.013 0.000 1.105 156 R CB -0.591 29.708 30.300 -0.001 0.000 0.989 156 R HN 1.299 nan 8.270 nan 0.000 0.447 157 G N 1.352 110.155 108.800 0.004 0.000 2.192 157 G HA2 0.306 4.262 3.960 -0.007 0.000 0.258 157 G HA3 0.306 4.262 3.960 -0.007 0.000 0.258 157 G C 0.639 175.545 174.900 0.010 0.000 1.185 157 G CA 0.757 45.864 45.100 0.011 0.000 0.976 157 G HN 1.010 nan 8.290 nan 0.000 0.446 183 N N 1.699 120.429 118.700 0.051 0.000 2.411 183 N HA 0.059 4.795 4.740 -0.007 0.000 0.265 183 N C 0.181 175.712 175.510 0.034 0.000 1.266 183 N CA 0.550 53.620 53.050 0.034 0.000 0.889 183 N CB 1.277 39.794 38.487 0.050 0.000 1.069 183 N HN 0.726 nan 8.380 nan 0.000 0.476 184 G N 0.603 109.343 108.800 -0.100 0.000 3.222 184 G HA2 0.760 4.716 3.960 -0.007 0.000 0.263 184 G HA3 0.760 4.716 3.960 -0.007 0.000 0.263 184 G C -0.588 173.979 174.900 -0.554 0.000 1.312 184 G CA -0.712 44.179 45.100 -0.349 0.000 0.934 184 G HN 0.554 nan 8.290 nan 0.000 0.577 185 I N -4.392 115.735 120.570 -0.738 0.000 2.934 185 I HA 0.946 5.112 4.170 -0.007 0.000 0.306 185 I C -0.187 175.761 176.117 -0.282 0.000 1.110 185 I CA -1.293 59.691 61.300 -0.528 0.000 1.019 185 I CB 1.947 39.513 38.000 -0.724 0.000 1.227 185 I HN 0.767 nan 8.210 nan 0.000 0.434 186 K N 2.454 122.768 120.400 -0.143 0.000 2.259 186 K HA 0.974 5.290 4.320 -0.007 0.000 0.252 186 K C -0.876 175.739 176.600 0.025 0.000 0.936 186 K CA -0.352 55.915 56.287 -0.034 0.000 0.810 186 K CB 1.715 34.213 32.500 -0.003 0.000 1.143 186 K HN 1.279 nan 8.250 nan 0.000 0.427 187 A N 1.232 124.113 122.820 0.102 0.000 2.435 187 A HA 0.803 5.119 4.320 -0.007 0.000 0.304 187 A C -0.633 177.076 177.584 0.210 0.000 1.064 187 A CA -0.426 51.723 52.037 0.186 0.000 0.727 187 A CB 1.154 20.313 19.000 0.266 0.000 1.284 187 A HN 1.190 nan 8.150 nan 0.000 0.415 188 N N -0.224 118.634 118.700 0.262 0.000 2.264 188 N HA 0.833 5.569 4.740 -0.007 0.000 0.288 188 N C -0.939 174.772 175.510 0.336 0.000 1.094 188 N CA -0.594 52.528 53.050 0.120 0.000 0.817 188 N CB 1.708 40.198 38.487 0.006 0.000 1.604 188 N HN 1.159 nan 8.380 nan 0.000 0.473 189 F N -2.146 117.731 119.950 -0.121 0.000 2.829 189 F HA 0.467 4.992 4.527 -0.004 0.000 0.319 189 F C -1.947 173.738 175.800 -0.192 0.000 1.153 189 F CA -0.983 56.959 58.000 -0.097 0.000 0.912 189 F CB 1.070 40.020 39.000 -0.082 0.000 1.292 189 F HN 0.272 nan 8.300 nan 0.000 0.447 190 T N 2.269 116.803 114.554 -0.034 0.000 2.786 190 T HA 0.585 4.931 4.350 -0.007 0.000 0.283 190 T C -0.745 173.810 174.700 -0.242 0.000 0.992 190 T CA -0.612 61.388 62.100 -0.167 0.000 0.954 190 T CB 1.573 70.383 68.868 -0.096 0.000 0.934 190 T HN 0.624 nan 8.240 nan 0.000 0.440 191 V N 4.423 124.074 119.914 -0.438 0.000 2.649 191 V HA 0.378 4.494 4.120 -0.007 0.000 0.292 191 V C 0.252 176.096 176.094 -0.416 0.000 1.055 191 V CA -0.537 61.296 62.300 -0.779 0.000 1.023 191 V CB 0.950 32.287 31.823 -0.809 0.000 0.992 191 V HN 0.710 nan 8.190 nan 0.000 0.480 192 R N 3.712 124.095 120.500 -0.196 0.000 2.288 192 R HA 0.442 4.778 4.340 -0.007 0.000 0.326 192 R C -0.592 175.559 176.300 -0.249 0.000 0.959 192 R CA -0.381 55.641 56.100 -0.130 0.000 0.834 192 R CB 0.544 30.837 30.300 -0.011 0.000 1.157 192 R HN 0.687 nan 8.270 nan 0.000 0.470 193 H N 2.131 121.166 119.070 -0.058 0.000 2.604 193 H HA 0.150 4.704 4.556 -0.003 0.000 0.306 193 H C -0.258 175.062 175.328 -0.013 0.000 1.075 193 H CA -0.583 55.427 56.048 -0.064 0.000 1.357 193 H CB 0.920 30.701 29.762 0.032 0.000 1.426 193 H HN 0.545 nan 8.280 nan 0.000 0.470 194 N N 1.959 120.709 118.700 0.084 0.000 2.454 194 N HA 0.074 4.810 4.740 -0.007 0.000 0.260 194 N C -0.200 175.364 175.510 0.091 0.000 1.218 194 N CA -0.200 52.893 53.050 0.071 0.000 0.904 194 N CB 0.937 39.456 38.487 0.053 0.000 1.065 194 N HN 0.220 nan 8.380 nan 0.000 0.462 195 V N 1.784 121.742 119.914 0.072 0.000 2.716 195 V HA 0.060 4.176 4.120 -0.007 0.000 0.304 195 V C 1.346 177.473 176.094 0.055 0.000 1.053 195 V CA -0.566 61.771 62.300 0.062 0.000 0.984 195 V CB 1.577 33.430 31.823 0.051 0.000 1.021 195 V HN 0.810 nan 8.190 nan 0.000 0.467 196 E N 1.381 121.613 120.200 0.053 0.000 2.478 196 E HA -0.163 4.183 4.350 -0.007 0.000 0.198 196 E C 0.429 177.053 176.600 0.039 0.000 1.046 196 E CA 1.007 57.437 56.400 0.050 0.000 0.870 196 E CB -0.127 29.604 29.700 0.052 0.000 0.818 196 E HN 0.855 nan 8.360 nan 0.000 0.527 197 D N -0.113 120.308 120.400 0.034 0.000 2.388 197 D HA 0.134 4.770 4.640 -0.007 0.000 0.221 197 D C 1.203 177.518 176.300 0.026 0.000 1.133 197 D CA 0.116 54.132 54.000 0.028 0.000 0.831 197 D CB 0.343 41.157 40.800 0.024 0.000 0.962 197 D HN 0.253 nan 8.370 nan 0.000 0.502 198 G N 0.107 108.925 108.800 0.029 0.000 2.176 198 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.253 198 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.253 198 G C 0.458 175.372 174.900 0.024 0.000 0.979 198 G CA 0.487 45.602 45.100 0.025 0.000 0.641 198 G HN 0.823 nan 8.290 nan 0.000 0.530 199 S N -1.417 114.299 115.700 0.028 0.000 2.719 199 S HA 0.843 5.309 4.470 -0.007 0.000 0.285 199 S C -0.160 174.461 174.600 0.035 0.000 1.137 199 S CA -0.287 57.929 58.200 0.028 0.000 1.012 199 S CB 2.709 65.925 63.200 0.027 0.000 1.134 199 S HN 1.005 nan 8.310 nan 0.000 0.544 200 V N 1.619 121.555 119.914 0.036 0.000 2.604 200 V HA 0.527 4.643 4.120 -0.007 0.000 0.305 200 V C -0.847 175.287 176.094 0.066 0.000 1.043 200 V CA -0.551 61.777 62.300 0.046 0.000 0.888 200 V CB 1.659 33.498 31.823 0.026 0.000 0.995 200 V HN 0.962 nan 8.190 nan 0.000 0.429 201 Q N 4.484 124.350 119.800 0.110 0.000 2.372 201 Q HA 0.554 4.890 4.340 -0.007 0.000 0.259 201 Q C -1.248 174.857 176.000 0.177 0.000 0.993 201 Q CA -0.124 55.772 55.803 0.154 0.000 0.854 201 Q CB 1.213 30.068 28.738 0.196 0.000 1.231 201 Q HN 0.698 nan 8.270 nan 0.000 0.462 202 L N 2.698 123.984 121.223 0.105 0.000 2.397 202 L HA 0.683 5.019 4.340 -0.007 0.000 0.271 202 L C -0.167 176.700 176.870 -0.006 0.000 1.148 202 L CA -0.729 54.129 54.840 0.030 0.000 0.825 202 L CB 1.116 43.171 42.059 -0.007 0.000 1.117 202 L HN 0.805 nan 8.230 nan 0.000 0.456 203 A N 2.311 125.052 122.820 -0.132 0.000 2.545 203 A HA 0.379 4.695 4.320 -0.007 0.000 0.300 203 A C -1.001 176.429 177.584 -0.257 0.000 1.252 203 A CA -0.771 51.057 52.037 -0.347 0.000 0.753 203 A CB 0.320 19.063 19.000 -0.428 0.000 1.144 203 A HN 0.618 nan 8.150 nan 0.000 0.457 204 D N 2.088 122.327 120.400 -0.269 0.000 2.383 204 D HA 0.267 4.903 4.640 -0.007 0.000 0.252 204 D C -0.415 175.607 176.300 -0.463 0.000 1.166 204 D CA 0.948 54.760 54.000 -0.313 0.000 0.879 204 D CB 0.487 41.175 40.800 -0.187 0.000 1.164 204 D HN 0.538 nan 8.370 nan 0.000 0.462 205 H N 1.607 120.165 119.070 -0.854 0.000 2.519 205 H HA 0.293 4.847 4.556 -0.004 0.000 0.316 205 H C -0.708 174.093 175.328 -0.877 0.000 1.065 205 H CA -0.316 55.215 56.048 -0.861 0.000 1.264 205 H CB 0.421 29.266 29.762 -1.529 0.000 1.413 205 H HN 0.258 nan 8.280 nan 0.000 0.465 206 Y N 1.333 121.521 120.300 -0.187 0.000 2.341 206 Y HA 0.363 4.908 4.550 -0.008 0.000 0.338 206 Y C 0.063 175.951 175.900 -0.019 0.000 0.965 206 Y CA -0.839 57.214 58.100 -0.080 0.000 1.108 206 Y CB 1.555 39.973 38.460 -0.070 0.000 1.180 206 Y HN 0.533 nan 8.280 nan 0.000 0.458 207 Q N 2.808 122.702 119.800 0.157 0.000 2.347 207 Q HA 0.555 4.891 4.340 -0.007 0.000 0.271 207 Q C -1.711 174.360 176.000 0.119 0.000 1.064 207 Q CA -0.849 55.049 55.803 0.158 0.000 0.800 207 Q CB 1.927 30.801 28.738 0.227 0.000 1.304 207 Q HN 0.782 nan 8.270 nan 0.000 0.438 208 Q N 2.317 122.178 119.800 0.101 0.000 2.347 208 Q HA 0.492 4.828 4.340 -0.007 0.000 0.271 208 Q C -1.512 174.520 176.000 0.053 0.000 1.064 208 Q CA -0.806 55.026 55.803 0.048 0.000 0.800 208 Q CB 2.194 30.958 28.738 0.044 0.000 1.304 208 Q HN 0.524 nan 8.270 nan 0.000 0.438 209 N N 0.876 119.552 118.700 -0.039 0.000 2.354 209 N HA 0.506 5.242 4.740 -0.007 0.000 0.287 209 N C -1.538 173.962 175.510 -0.018 0.000 1.016 209 N CA -0.417 52.624 53.050 -0.015 0.000 0.871 209 N CB 2.051 40.456 38.487 -0.137 0.000 1.299 209 N HN 0.555 nan 8.380 nan 0.000 0.482 210 T N -0.525 114.142 114.554 0.188 0.000 2.881 210 T HA 0.580 4.926 4.350 -0.007 0.000 0.290 210 T C -3.058 171.852 174.700 0.350 0.000 1.000 210 T CA -2.190 60.047 62.100 0.227 0.000 0.978 210 T CB 2.096 71.037 68.868 0.122 0.000 0.997 210 T HN 0.125 nan 8.240 nan 0.000 0.443 211 P HA 0.316 nan 4.420 nan 0.000 0.272 211 P C 0.548 177.955 177.300 0.179 0.000 1.223 211 P CA -0.505 62.754 63.100 0.265 0.000 0.784 211 P CB 1.237 33.049 31.700 0.187 0.000 0.923 212 I N 0.413 121.068 120.570 0.142 0.000 2.494 212 I HA 0.058 4.224 4.170 -0.007 0.000 0.250 212 I C 1.667 177.827 176.117 0.073 0.000 1.112 212 I CA 0.900 62.262 61.300 0.102 0.000 1.438 212 I CB -0.468 37.583 38.000 0.085 0.000 1.111 212 I HN 0.436 nan 8.210 nan 0.000 0.431 213 G N -0.321 108.516 108.800 0.062 0.000 2.535 213 G HA2 0.106 4.062 3.960 -0.007 0.000 0.303 213 G HA3 0.106 4.062 3.960 -0.007 0.000 0.303 213 G C -0.225 174.702 174.900 0.045 0.000 1.237 213 G CA -0.234 44.893 45.100 0.045 0.000 0.986 213 G HN 0.066 nan 8.290 nan 0.000 0.494 214 D N -0.515 119.905 120.400 0.034 0.000 2.339 214 D HA 0.120 4.756 4.640 -0.007 0.000 0.217 214 D C 1.596 177.911 176.300 0.026 0.000 1.050 214 D CA 0.145 54.164 54.000 0.032 0.000 0.856 214 D CB 0.151 40.967 40.800 0.026 0.000 0.922 214 D HN 0.423 nan 8.370 nan 0.000 0.518 215 G N 1.874 110.686 108.800 0.020 0.000 2.554 215 G HA2 0.245 4.201 3.960 -0.007 0.000 0.238 215 G HA3 0.245 4.201 3.960 -0.007 0.000 0.238 215 G C -2.146 172.761 174.900 0.011 0.000 1.259 215 G CA -0.685 44.421 45.100 0.011 0.000 0.843 215 G HN -0.048 nan 8.290 nan 0.000 0.582 216 P HA 0.175 nan 4.420 nan 0.000 0.264 216 P C 0.045 177.345 177.300 -0.001 0.000 1.179 216 P CA 0.033 63.137 63.100 0.007 0.000 0.763 216 P CB 0.733 32.431 31.700 -0.002 0.000 0.806 217 V N 0.382 120.306 119.914 0.016 0.000 3.040 217 V HA 0.497 4.613 4.120 -0.007 0.000 0.312 217 V C -0.442 175.673 176.094 0.035 0.000 1.115 217 V CA -1.271 61.031 62.300 0.003 0.000 0.998 217 V CB 1.743 33.589 31.823 0.038 0.000 1.042 217 V HN 0.217 nan 8.190 nan 0.000 0.433 218 L N 2.427 123.661 121.223 0.019 0.000 2.367 218 L HA 0.413 4.749 4.340 -0.007 0.000 0.275 218 L C -0.328 176.605 176.870 0.105 0.000 1.129 218 L CA -0.178 54.676 54.840 0.024 0.000 0.839 218 L CB 0.903 42.933 42.059 -0.048 0.000 1.133 218 L HN 0.515 nan 8.230 nan 0.000 0.453 219 L N 6.101 127.363 121.223 0.065 0.000 2.262 219 L HA 0.405 4.741 4.340 -0.007 0.000 0.288 219 L C -1.899 175.033 176.870 0.104 0.000 1.035 219 L CA -1.698 53.181 54.840 0.065 0.000 0.820 219 L CB 1.459 43.542 42.059 0.041 0.000 1.204 219 L HN 0.418 nan 8.230 nan 0.000 0.424 220 P HA 0.232 nan 4.420 nan 0.000 0.281 220 P C -0.915 176.531 177.300 0.243 0.000 1.249 220 P CA -0.604 62.688 63.100 0.321 0.000 0.810 220 P CB 1.328 33.227 31.700 0.331 0.000 1.008 221 D N 0.448 120.979 120.400 0.218 0.000 2.371 221 D HA 0.087 4.723 4.640 -0.007 0.000 0.242 221 D C 0.310 176.666 176.300 0.093 0.000 1.218 221 D CA 0.057 54.088 54.000 0.052 0.000 0.945 221 D CB 0.291 41.065 40.800 -0.042 0.000 1.137 221 D HN 0.354 nan 8.370 nan 0.000 0.464 222 N N 1.140 119.895 118.700 0.091 0.000 2.447 222 N HA 0.047 4.783 4.740 -0.007 0.000 0.263 222 N C 0.113 175.742 175.510 0.198 0.000 1.226 222 N CA 0.226 53.355 53.050 0.132 0.000 0.906 222 N CB 0.427 38.977 38.487 0.105 0.000 1.060 222 N HN 0.455 nan 8.380 nan 0.000 0.468 223 H N 0.336 119.444 119.070 0.063 0.000 2.950 223 H HA 0.315 4.867 4.556 -0.006 0.000 0.272 223 H C -1.445 173.962 175.328 0.131 0.000 1.495 223 H CA -0.809 55.263 56.048 0.040 0.000 1.183 223 H CB 0.727 30.413 29.762 -0.125 0.000 1.867 223 H HN 0.571 nan 8.280 nan 0.000 0.597 224 Y N -0.603 119.603 120.300 -0.157 0.000 2.677 224 Y HA 0.710 5.256 4.550 -0.007 0.000 0.334 224 Y C -1.834 173.928 175.900 -0.230 0.000 1.154 224 Y CA -1.471 56.410 58.100 -0.366 0.000 1.070 224 Y CB 1.422 39.483 38.460 -0.665 0.000 1.294 224 Y HN 0.507 nan 8.280 nan 0.000 0.475 225 L N 2.289 123.467 121.223 -0.075 0.000 2.333 225 L HA 0.514 4.850 4.340 -0.007 0.000 0.280 225 L C -0.241 176.670 176.870 0.068 0.000 1.004 225 L CA -0.995 53.786 54.840 -0.098 0.000 0.820 225 L CB 2.042 44.096 42.059 -0.009 0.000 1.247 225 L HN 0.791 nan 8.230 nan 0.000 0.416 226 S N 2.535 118.219 115.700 -0.026 0.000 2.430 226 S HA 0.439 4.905 4.470 -0.007 0.000 0.289 226 S C -0.869 173.710 174.600 -0.035 0.000 1.143 226 S CA -0.280 57.964 58.200 0.073 0.000 1.067 226 S CB 0.023 63.268 63.200 0.075 0.000 0.964 226 S HN 0.309 nan 8.310 nan 0.000 0.485 227 Y N 3.453 123.746 120.300 -0.012 0.000 2.342 227 Y HA 0.475 5.022 4.550 -0.005 0.000 0.334 227 Y C 0.686 176.618 175.900 0.053 0.000 1.067 227 Y CA -0.263 57.849 58.100 0.020 0.000 1.128 227 Y CB 1.484 39.952 38.460 0.015 0.000 1.200 227 Y HN 0.572 nan 8.280 nan 0.000 0.464 228 Q N 1.793 121.724 119.800 0.218 0.000 2.315 228 Q HA 0.579 4.915 4.340 -0.007 0.000 0.273 228 Q C -1.400 174.777 176.000 0.295 0.000 1.053 228 Q CA -0.876 55.050 55.803 0.206 0.000 0.817 228 Q CB 2.765 31.561 28.738 0.096 0.000 1.326 228 Q HN 0.580 nan 8.270 nan 0.000 0.423 229 T N 1.095 115.802 114.554 0.255 0.000 2.971 229 T HA 0.498 4.844 4.350 -0.007 0.000 0.304 229 T C -1.005 173.796 174.700 0.167 0.000 1.038 229 T CA -0.471 61.747 62.100 0.195 0.000 1.007 229 T CB 1.514 70.420 68.868 0.062 0.000 1.055 229 T HN 0.269 nan 8.240 nan 0.000 0.451 230 V N 4.286 124.278 119.914 0.130 0.000 2.555 230 V HA 0.593 4.709 4.120 -0.007 0.000 0.302 230 V C -0.593 175.499 176.094 -0.003 0.000 1.038 230 V CA -0.936 61.416 62.300 0.087 0.000 0.887 230 V CB 1.801 33.703 31.823 0.130 0.000 0.991 230 V HN 0.685 nan 8.190 nan 0.000 0.434 231 L N 4.418 125.597 121.223 -0.074 0.000 2.333 231 L HA 0.806 5.142 4.340 -0.007 0.000 0.280 231 L C 0.109 176.918 176.870 -0.103 0.000 1.004 231 L CA -0.029 54.667 54.840 -0.238 0.000 0.820 231 L CB 1.784 43.441 42.059 -0.670 0.000 1.247 231 L HN 0.928 nan 8.230 nan 0.000 0.416 232 S N 2.458 118.191 115.700 0.055 0.000 2.880 232 S HA 0.713 5.179 4.470 -0.007 0.000 0.308 232 S C -1.224 173.489 174.600 0.188 0.000 1.195 232 S CA -1.058 57.276 58.200 0.222 0.000 0.866 232 S CB 2.685 65.959 63.200 0.124 0.000 1.254 232 S HN 0.372 nan 8.310 nan 0.000 0.571 233 K N 1.171 121.648 120.400 0.128 0.000 2.318 233 K HA 0.476 4.792 4.320 -0.007 0.000 0.249 233 K C -1.679 175.064 176.600 0.239 0.000 0.942 233 K CA -0.510 55.847 56.287 0.116 0.000 0.808 233 K CB 1.689 34.195 32.500 0.010 0.000 1.189 233 K HN 0.785 nan 8.250 nan 0.000 0.428 234 D N 3.905 124.575 120.400 0.449 0.000 2.336 234 D HA 0.100 4.736 4.640 -0.007 0.000 0.249 234 D C -1.312 175.031 176.300 0.072 0.000 1.213 234 D CA -2.018 52.059 54.000 0.129 0.000 0.870 234 D CB 1.085 41.857 40.800 -0.046 0.000 1.076 234 D HN 0.096 nan 8.370 nan 0.000 0.483 235 P HA -0.176 nan 4.420 nan 0.000 0.218 235 P C 0.006 177.309 177.300 0.005 0.000 1.146 235 P CA 1.207 64.326 63.100 0.032 0.000 0.820 235 P CB 0.137 31.849 31.700 0.021 0.000 0.778 236 N N -0.835 117.851 118.700 -0.023 0.000 2.235 236 N HA 0.063 4.799 4.740 -0.007 0.000 0.209 236 N C 0.088 175.551 175.510 -0.077 0.000 1.122 236 N CA -0.166 52.860 53.050 -0.040 0.000 0.845 236 N CB 0.074 38.537 38.487 -0.040 0.000 1.004 236 N HN 0.089 nan 8.380 nan 0.000 0.499 237 E N 1.142 121.266 120.200 -0.127 0.000 2.073 237 E HA 0.193 4.539 4.350 -0.007 0.000 0.269 237 E C 0.082 176.610 176.600 -0.121 0.000 0.917 237 E CA -0.335 55.925 56.400 -0.234 0.000 0.757 237 E CB 0.719 30.041 29.700 -0.631 0.000 1.111 237 E HN -0.045 nan 8.360 nan 0.000 0.410 238 K N 2.647 123.013 120.400 -0.057 0.000 2.365 238 K HA 0.138 4.454 4.320 -0.007 0.000 0.197 238 K C 0.366 176.991 176.600 0.042 0.000 1.042 238 K CA 0.253 56.543 56.287 0.005 0.000 0.987 238 K CB 0.267 32.768 32.500 0.002 0.000 0.779 238 K HN 0.323 nan 8.250 nan 0.000 0.484 239 R N 1.487 122.001 120.500 0.023 0.000 2.641 239 R HA 0.008 4.344 4.340 -0.007 0.000 0.269 239 R C -0.265 176.177 176.300 0.236 0.000 1.074 239 R CA -0.397 55.759 56.100 0.094 0.000 1.133 239 R CB 0.382 30.720 30.300 0.064 0.000 1.029 239 R HN -0.027 nan 8.270 nan 0.000 0.488 240 D N 2.658 123.212 120.400 0.258 0.000 2.382 240 D HA -0.016 4.620 4.640 -0.007 0.000 0.259 240 D C -0.581 176.029 176.300 0.516 0.000 1.224 240 D CA 0.631 54.851 54.000 0.367 0.000 0.894 240 D CB 0.241 41.234 40.800 0.322 0.000 1.127 240 D HN 0.504 nan 8.370 nan 0.000 0.487 241 H N 1.875 121.016 119.070 0.119 0.000 2.990 241 H HA 0.480 5.032 4.556 -0.006 0.000 0.336 241 H C -1.635 173.212 175.328 -0.802 0.000 1.306 241 H CA -1.204 54.684 56.048 -0.266 0.000 1.118 241 H CB 0.811 30.500 29.762 -0.122 0.000 1.856 241 H HN 0.387 nan 8.280 nan 0.000 0.538 242 M N 2.496 121.480 119.600 -1.027 0.000 2.263 242 M HA 0.389 4.865 4.480 -0.007 0.000 0.295 242 M C -1.759 174.459 176.300 -0.137 0.000 1.028 242 M CA -0.904 53.993 55.300 -0.671 0.000 0.921 242 M CB 1.755 33.858 32.600 -0.829 0.000 1.601 242 M HN 0.400 nan 8.290 nan 0.000 0.440 243 V N 5.592 125.486 119.914 -0.034 0.000 2.432 243 V HA 0.416 4.532 4.120 -0.007 0.000 0.275 243 V C -0.612 175.486 176.094 0.007 0.000 1.043 243 V CA -0.615 61.690 62.300 0.009 0.000 0.925 243 V CB 1.277 33.125 31.823 0.041 0.000 0.985 243 V HN 0.734 nan 8.190 nan 0.000 0.466 244 L N 6.461 127.695 121.223 0.018 0.000 2.365 244 L HA 0.767 5.103 4.340 -0.007 0.000 0.273 244 L C -1.140 175.709 176.870 -0.035 0.000 1.000 244 L CA -0.480 54.380 54.840 0.033 0.000 0.819 244 L CB 1.739 43.915 42.059 0.195 0.000 1.284 244 L HN 0.571 nan 8.230 nan 0.000 0.418 245 L N 4.259 125.454 121.223 -0.048 0.000 2.404 245 L HA 0.589 4.925 4.340 -0.007 0.000 0.272 245 L C -1.073 175.717 176.870 -0.132 0.000 0.980 245 L CA -0.024 54.743 54.840 -0.121 0.000 0.836 245 L CB 1.619 43.657 42.059 -0.036 0.000 1.238 245 L HN 0.743 nan 8.230 nan 0.000 0.408 246 E N 4.450 124.483 120.200 -0.278 0.000 2.222 246 E HA 0.507 4.853 4.350 -0.007 0.000 0.267 246 E C -1.654 174.700 176.600 -0.411 0.000 0.884 246 E CA -0.448 55.849 56.400 -0.170 0.000 0.764 246 E CB 1.864 31.537 29.700 -0.044 0.000 1.169 246 E HN 0.453 nan 8.360 nan 0.000 0.413 247 F N 2.000 121.905 119.950 -0.074 0.000 2.460 247 F HA 0.399 4.922 4.527 -0.007 0.000 0.341 247 F C -0.507 175.155 175.800 -0.229 0.000 1.130 247 F CA -0.921 57.010 58.000 -0.115 0.000 0.962 247 F CB 1.428 40.386 39.000 -0.070 0.000 1.171 247 F HN 0.081 nan 8.300 nan 0.000 0.436 248 V N 2.377 122.199 119.914 -0.152 0.000 2.525 248 V HA 0.596 4.712 4.120 -0.007 0.000 0.299 248 V C -0.504 175.445 176.094 -0.240 0.000 1.034 248 V CA -0.571 61.494 62.300 -0.392 0.000 0.863 248 V CB 1.945 33.362 31.823 -0.678 0.000 0.999 248 V HN 0.774 nan 8.190 nan 0.000 0.423 249 T N 3.496 117.907 114.554 -0.238 0.000 2.881 249 T HA 0.728 5.074 4.350 -0.007 0.000 0.290 249 T C 0.083 174.588 174.700 -0.326 0.000 1.000 249 T CA -0.324 61.644 62.100 -0.220 0.000 0.978 249 T CB 1.880 70.665 68.868 -0.138 0.000 0.997 249 T HN 0.956 nan 8.240 nan 0.000 0.443 250 A N 2.148 124.693 122.820 -0.459 0.000 2.371 250 A HA 0.883 5.199 4.320 -0.007 0.000 0.257 250 A C 0.272 177.548 177.584 -0.513 0.000 1.089 250 A CA -0.272 51.403 52.037 -0.603 0.000 0.794 250 A CB 0.107 18.417 19.000 -1.150 0.000 1.029 250 A HN 1.262 nan 8.150 nan 0.000 0.488 251 A N -0.268 122.155 122.820 -0.663 0.000 2.581 251 A HA 0.792 5.108 4.320 -0.007 0.000 0.290 251 A C 0.463 177.669 177.584 -0.631 0.000 1.119 251 A CA 0.012 51.663 52.037 -0.643 0.000 0.670 251 A CB 0.279 18.850 19.000 -0.714 0.000 1.280 251 A HN 2.649 nan 8.150 nan 0.000 0.425 252 G N -1.174 107.486 108.800 -0.232 0.000 2.148 252 G HA2 -0.043 3.913 3.960 -0.007 0.000 0.203 252 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.203 252 G C -0.260 174.691 174.900 0.084 0.000 0.993 252 G CA 0.155 45.297 45.100 0.071 0.000 0.661 252 G HN 1.250 nan 8.290 nan 0.000 0.518 253 I N 2.480 123.080 120.570 0.051 0.000 2.476 253 I HA 0.319 4.485 4.170 -0.007 0.000 0.281 253 I C 0.623 176.850 176.117 0.183 0.000 1.040 253 I CA -0.551 60.804 61.300 0.091 0.000 1.094 253 I CB 1.683 39.701 38.000 0.031 0.000 1.219 253 I HN 0.203 nan 8.210 nan 0.000 0.450 254 T N 5.181 119.801 114.554 0.110 0.000 2.901 254 T HA 0.597 4.943 4.350 -0.007 0.000 0.301 254 T C -0.297 174.397 174.700 -0.009 0.000 1.012 254 T CA -0.270 61.855 62.100 0.041 0.000 1.135 254 T CB 1.914 70.792 68.868 0.016 0.000 0.936 254 T HN 0.472 nan 8.240 nan 0.000 0.539 255 L N 0.000 121.085 121.223 -0.229 0.000 2.949 255 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 255 L CA 0.000 54.711 54.840 -0.216 0.000 0.813 255 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502