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 2prr_1_I DATA FIRST_RESID 5 DATA SEQUENCE AHPISRYPVP ELAALPDDIR QRILEVQDKA GFVPNVFLTL AHRPDEFRAF DATA SEQUENCE FAYHDALXLK DGGLTKGERE XIVVATSAAN QCLYCVVAHG AILRIYEKKP DATA SEQUENCE LVADQVAVNY LKADIPPRQR AXLDFALKVC KASHEVNEAD FEALREHGFT DATA SEQUENCE DEDAWDIAAI TAFFGLSNRX ANTIGXRPND EFFLXGRVP 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.551 177.584 -0.055 0.000 1.274 5 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 5 A CB 0.000 19.014 19.000 0.024 0.000 0.831 6 H N 1.827 120.903 119.070 0.010 0.000 2.771 6 H HA 0.297 4.853 4.556 0.001 0.000 0.364 6 H C -1.849 173.496 175.328 0.028 0.000 1.133 6 H CA -0.038 56.020 56.048 0.016 0.000 1.423 6 H CB 0.445 30.219 29.762 0.021 0.000 1.425 6 H HN 0.538 nan 8.280 nan 0.000 0.606 7 P HA 0.013 nan 4.420 nan 0.000 0.271 7 P C 1.050 178.418 177.300 0.113 0.000 1.216 7 P CA -0.011 63.146 63.100 0.095 0.000 0.776 7 P CB 0.615 32.350 31.700 0.060 0.000 0.881 8 I N -1.146 119.484 120.570 0.099 0.000 3.728 8 I HA 0.229 4.400 4.170 0.000 0.000 0.307 8 I C 0.435 176.601 176.117 0.081 0.000 1.276 8 I CA 0.106 61.472 61.300 0.111 0.000 1.285 8 I CB 0.182 38.258 38.000 0.126 0.000 1.038 8 I HN 0.259 nan 8.210 nan 0.000 0.445 9 S N 1.082 116.819 115.700 0.062 0.000 2.578 9 S HA 0.352 4.822 4.470 0.000 0.000 0.272 9 S C 0.359 174.977 174.600 0.030 0.000 1.145 9 S CA -0.774 57.458 58.200 0.053 0.000 0.835 9 S CB 1.347 64.580 63.200 0.055 0.000 1.104 9 S HN 0.501 nan 8.310 nan 0.000 0.458 10 R N 0.872 121.383 120.500 0.017 0.000 2.310 10 R HA 0.260 4.601 4.340 0.000 0.000 0.202 10 R C -0.473 175.688 176.300 -0.231 0.000 0.933 10 R CA 0.229 56.273 56.100 -0.095 0.000 1.054 10 R CB -0.243 29.974 30.300 -0.138 0.000 0.985 10 R HN 0.486 nan 8.270 nan 0.000 0.489 11 Y N 1.163 121.396 120.300 -0.111 0.000 2.534 11 Y HA 0.452 5.003 4.550 0.000 0.000 0.329 11 Y C -2.033 173.714 175.900 -0.255 0.000 1.154 11 Y CA -3.005 54.964 58.100 -0.218 0.000 1.192 11 Y CB 1.155 39.438 38.460 -0.294 0.000 1.275 11 Y HN -0.070 nan 8.280 nan 0.000 0.491 12 P HA 0.105 nan 4.420 nan 0.000 0.269 12 P C -1.323 175.928 177.300 -0.082 0.000 1.209 12 P CA -0.064 62.958 63.100 -0.131 0.000 0.776 12 P CB 0.540 32.191 31.700 -0.080 0.000 0.876 13 V N 5.077 124.997 119.914 0.011 0.000 2.334 13 V HA 0.305 4.425 4.120 0.000 0.000 0.281 13 V C -1.686 174.452 176.094 0.073 0.000 1.016 13 V CA -1.567 60.767 62.300 0.056 0.000 0.832 13 V CB 0.953 32.810 31.823 0.057 0.000 0.999 13 V HN 0.625 nan 8.190 nan 0.000 0.439 14 P HA 0.273 nan 4.420 nan 0.000 0.272 14 P C -0.481 176.851 177.300 0.053 0.000 1.230 14 P CA -0.409 62.738 63.100 0.078 0.000 0.788 14 P CB 1.020 32.766 31.700 0.078 0.000 0.949 15 E N 0.603 120.825 120.200 0.037 0.000 2.331 15 E HA 0.059 4.409 4.350 0.000 0.000 0.272 15 E C 1.415 178.022 176.600 0.013 0.000 1.036 15 E CA -0.470 55.946 56.400 0.026 0.000 0.864 15 E CB 0.911 30.622 29.700 0.019 0.000 1.035 15 E HN 0.128 nan 8.360 nan 0.000 0.408 16 L N 1.989 123.218 121.223 0.009 0.000 2.081 16 L HA -0.267 4.074 4.340 0.000 0.000 0.212 16 L C 2.451 179.312 176.870 -0.015 0.000 1.080 16 L CA 2.078 56.912 54.840 -0.009 0.000 0.754 16 L CB -1.663 40.391 42.059 -0.008 0.000 0.893 16 L HN 0.843 nan 8.230 nan 0.000 0.433 17 A N -0.730 122.086 122.820 -0.007 0.000 1.915 17 A HA -0.225 4.095 4.320 0.000 0.000 0.220 17 A C 2.188 179.765 177.584 -0.011 0.000 1.198 17 A CA 2.162 54.195 52.037 -0.007 0.000 0.647 17 A CB -0.713 18.287 19.000 -0.001 0.000 0.825 17 A HN 0.753 nan 8.150 nan 0.000 0.456 18 A N -1.277 121.538 122.820 -0.009 0.000 2.462 18 A HA 0.589 4.909 4.320 0.000 0.000 0.261 18 A C 0.345 177.915 177.584 -0.024 0.000 1.323 18 A CA -0.338 51.693 52.037 -0.011 0.000 0.913 18 A CB -0.295 18.705 19.000 0.000 0.000 1.028 18 A HN 0.381 nan 8.150 nan 0.000 0.511 19 L N 0.259 121.458 121.223 -0.040 0.000 2.331 19 L HA 0.416 4.757 4.340 0.000 0.000 0.275 19 L C -2.320 174.507 176.870 -0.071 0.000 1.022 19 L CA -2.440 52.358 54.840 -0.069 0.000 0.812 19 L CB 1.427 43.425 42.059 -0.101 0.000 1.257 19 L HN 0.018 nan 8.230 nan 0.000 0.435 20 P HA -0.030 nan 4.420 nan 0.000 0.266 20 P C -0.231 177.026 177.300 -0.071 0.000 1.193 20 P CA -0.044 63.015 63.100 -0.069 0.000 0.770 20 P CB 0.553 32.208 31.700 -0.074 0.000 0.836 21 D N 1.435 121.808 120.400 -0.046 0.000 2.104 21 D HA -0.179 4.461 4.640 0.000 0.000 0.194 21 D C 1.405 177.682 176.300 -0.038 0.000 0.994 21 D CA 1.458 55.435 54.000 -0.038 0.000 0.830 21 D CB -0.545 40.241 40.800 -0.023 0.000 0.959 21 D HN 0.568 nan 8.370 nan 0.000 0.452 22 D N 0.799 121.182 120.400 -0.027 0.000 2.221 22 D HA -0.178 4.463 4.640 0.000 0.000 0.204 22 D C 2.171 178.459 176.300 -0.020 0.000 0.982 22 D CA 0.647 54.644 54.000 -0.005 0.000 0.857 22 D CB -0.502 40.311 40.800 0.022 0.000 0.934 22 D HN 0.310 nan 8.370 nan 0.000 0.475 23 I N 0.084 120.589 120.570 -0.109 0.000 2.400 23 I HA -0.099 4.071 4.170 0.000 0.000 0.248 23 I C 2.907 178.923 176.117 -0.169 0.000 1.109 23 I CA 0.234 61.375 61.300 -0.264 0.000 1.425 23 I CB -0.116 37.557 38.000 -0.545 0.000 1.094 23 I HN -0.149 nan 8.210 nan 0.000 0.425 24 R N 0.742 121.169 120.500 -0.121 0.000 2.080 24 R HA -0.259 4.082 4.340 0.000 0.000 0.236 24 R C 2.626 178.885 176.300 -0.068 0.000 1.137 24 R CA 2.236 58.286 56.100 -0.082 0.000 0.943 24 R CB -0.979 29.285 30.300 -0.060 0.000 0.846 24 R HN 0.469 nan 8.270 nan 0.000 0.431 25 Q N 1.395 121.164 119.800 -0.051 0.000 2.082 25 Q HA -0.270 4.071 4.340 0.000 0.000 0.211 25 Q C 2.002 177.968 176.000 -0.058 0.000 1.002 25 Q CA 2.212 57.991 55.803 -0.040 0.000 0.868 25 Q CB -0.913 27.815 28.738 -0.017 0.000 0.931 25 Q HN 0.402 nan 8.270 nan 0.000 0.414 26 R N -0.568 119.907 120.500 -0.041 0.000 2.189 26 R HA 0.061 4.401 4.340 0.000 0.000 0.223 26 R C 2.314 178.448 176.300 -0.276 0.000 1.092 26 R CA 1.091 57.136 56.100 -0.092 0.000 0.989 26 R CB -0.293 30.025 30.300 0.032 0.000 0.876 26 R HN 0.666 nan 8.270 nan 0.000 0.457 27 I N 0.447 120.892 120.570 -0.208 0.000 2.206 27 I HA -0.236 3.934 4.170 0.000 0.000 0.239 27 I C 2.850 178.833 176.117 -0.223 0.000 1.078 27 I CA 1.070 62.205 61.300 -0.276 0.000 1.367 27 I CB -0.606 37.327 38.000 -0.112 0.000 1.078 27 I HN 0.139 nan 8.210 nan 0.000 0.413 28 L N 0.739 121.881 121.223 -0.135 0.000 2.127 28 L HA -0.192 4.148 4.340 0.000 0.000 0.211 28 L C 2.741 179.544 176.870 -0.112 0.000 1.089 28 L CA 2.735 57.515 54.840 -0.100 0.000 0.757 28 L CB -2.295 39.725 42.059 -0.064 0.000 0.899 28 L HN 0.467 nan 8.230 nan 0.000 0.434 29 E N -0.237 119.886 120.200 -0.129 0.000 2.051 29 E HA 0.033 4.383 4.350 0.000 0.000 0.192 29 E C 2.607 179.113 176.600 -0.157 0.000 0.991 29 E CA 2.692 59.022 56.400 -0.117 0.000 0.799 29 E CB -1.403 28.237 29.700 -0.101 0.000 0.748 29 E HN 1.402 nan 8.360 nan 0.000 0.449 30 V N 0.463 120.216 119.914 -0.268 0.000 2.332 30 V HA -0.307 3.813 4.120 0.000 0.000 0.248 30 V C 2.636 178.580 176.094 -0.250 0.000 1.055 30 V CA 3.098 65.201 62.300 -0.329 0.000 1.038 30 V CB -0.827 30.616 31.823 -0.633 0.000 0.651 30 V HN 0.476 nan 8.190 nan 0.000 0.450 31 Q N -0.056 119.620 119.800 -0.206 0.000 2.234 31 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 31 Q C 1.719 177.671 176.000 -0.080 0.000 0.980 31 Q CA 2.414 58.141 55.803 -0.127 0.000 0.869 31 Q CB -0.281 28.408 28.738 -0.083 0.000 0.912 31 Q HN 0.846 nan 8.270 nan 0.000 0.436 32 D N -0.642 119.712 120.400 -0.076 0.000 2.154 32 D HA 0.004 4.644 4.640 0.000 0.000 0.211 32 D C 1.489 177.767 176.300 -0.036 0.000 0.977 32 D CA 2.190 56.164 54.000 -0.042 0.000 0.869 32 D CB -0.469 40.310 40.800 -0.034 0.000 1.022 32 D HN 0.276 nan 8.370 nan 0.000 0.461 33 K N 0.150 120.523 120.400 -0.045 0.000 2.633 33 K HA 0.364 4.685 4.320 0.000 0.000 0.193 33 K C 1.269 177.851 176.600 -0.030 0.000 1.033 33 K CA 1.327 57.600 56.287 -0.022 0.000 0.980 33 K CB -0.602 31.892 32.500 -0.010 0.000 0.800 33 K HN 0.281 nan 8.250 nan 0.000 0.493 34 A N -2.901 119.878 122.820 -0.069 0.000 2.334 34 A HA 0.505 4.825 4.320 0.000 0.000 0.184 34 A C 1.994 179.585 177.584 0.011 0.000 1.594 34 A CA 1.048 53.028 52.037 -0.095 0.000 1.162 34 A CB 0.129 18.922 19.000 -0.344 0.000 1.426 34 A HN 1.491 nan 8.150 nan 0.000 0.494 35 G N -1.081 107.725 108.800 0.010 0.000 2.199 35 G HA2 -0.171 3.790 3.960 0.000 0.000 0.254 35 G HA3 -0.171 3.790 3.960 0.000 0.000 0.254 35 G C 0.196 175.216 174.900 0.199 0.000 0.982 35 G CA 0.927 46.089 45.100 0.104 0.000 0.632 35 G HN 1.969 nan 8.290 nan 0.000 0.529 36 F N -2.183 117.744 119.950 -0.039 0.000 2.831 36 F HA 0.746 5.273 4.527 0.001 0.000 0.318 36 F C -1.035 174.751 175.800 -0.023 0.000 1.174 36 F CA -1.690 56.287 58.000 -0.038 0.000 0.918 36 F CB 1.130 40.093 39.000 -0.063 0.000 1.364 36 F HN 0.302 nan 8.300 nan 0.000 0.475 37 V N 1.965 121.877 119.914 -0.003 0.000 2.350 37 V HA 0.449 4.570 4.120 0.000 0.000 0.285 37 V C -2.452 173.767 176.094 0.208 0.000 1.014 37 V CA -1.960 60.307 62.300 -0.054 0.000 0.831 37 V CB 1.086 32.924 31.823 0.026 0.000 1.000 37 V HN 0.572 nan 8.190 nan 0.000 0.433 38 P HA 0.067 nan 4.420 nan 0.000 0.262 38 P C 0.627 178.262 177.300 0.558 0.000 1.182 38 P CA 0.241 63.691 63.100 0.584 0.000 0.761 38 P CB 0.481 32.604 31.700 0.706 0.000 0.795 39 N N 1.961 120.981 118.700 0.533 0.000 2.430 39 N HA -0.117 4.623 4.740 0.000 0.000 0.186 39 N C 1.685 177.276 175.510 0.136 0.000 1.032 39 N CA 0.529 53.774 53.050 0.325 0.000 0.893 39 N CB -0.652 38.019 38.487 0.306 0.000 0.957 39 N HN 0.211 nan 8.380 nan 0.000 0.442 40 V N 0.098 120.045 119.914 0.055 0.000 2.392 40 V HA -0.226 3.894 4.120 0.000 0.000 0.249 40 V C 1.589 177.648 176.094 -0.058 0.000 1.059 40 V CA 1.529 63.697 62.300 -0.220 0.000 1.051 40 V CB -0.455 31.227 31.823 -0.235 0.000 0.658 40 V HN 0.054 nan 8.190 nan 0.000 0.455 41 F N -0.044 120.030 119.950 0.206 0.000 2.113 41 F HA -0.046 4.482 4.527 0.001 0.000 0.297 41 F C 2.123 178.110 175.800 0.312 0.000 1.103 41 F CA 1.894 60.037 58.000 0.238 0.000 1.248 41 F CB -0.559 38.497 39.000 0.093 0.000 0.999 41 F HN 0.108 nan 8.300 nan 0.000 0.475 42 L N -0.433 121.019 121.223 0.381 0.000 2.109 42 L HA -0.148 4.193 4.340 0.000 0.000 0.207 42 L C 2.581 179.562 176.870 0.185 0.000 1.086 42 L CA 1.671 56.664 54.840 0.254 0.000 0.760 42 L CB -1.303 40.874 42.059 0.198 0.000 0.910 42 L HN 0.289 nan 8.230 nan 0.000 0.437 43 T N -1.971 112.658 114.554 0.126 0.000 2.812 43 T HA -0.086 4.265 4.350 0.000 0.000 0.264 43 T C 1.801 176.537 174.700 0.060 0.000 1.042 43 T CA 0.762 62.895 62.100 0.055 0.000 1.140 43 T CB -0.496 68.357 68.868 -0.025 0.000 0.870 43 T HN 0.210 nan 8.240 nan 0.000 0.445 44 L N 0.950 122.200 121.223 0.045 0.000 2.478 44 L HA 0.264 4.604 4.340 0.000 0.000 0.223 44 L C 3.047 180.090 176.870 0.289 0.000 1.140 44 L CA 0.539 55.409 54.840 0.050 0.000 0.842 44 L CB -0.599 41.350 42.059 -0.184 0.000 0.953 44 L HN 0.370 nan 8.230 nan 0.000 0.452 45 A N -0.702 122.343 122.820 0.375 0.000 2.216 45 A HA -0.239 4.081 4.320 0.000 0.000 0.214 45 A C 1.975 179.633 177.584 0.123 0.000 1.160 45 A CA 1.077 53.239 52.037 0.207 0.000 0.725 45 A CB -0.713 18.344 19.000 0.094 0.000 0.784 45 A HN 0.467 nan 8.150 nan 0.000 0.472 46 H N 0.366 119.466 119.070 0.049 0.000 2.387 46 H HA -0.017 4.539 4.556 0.001 0.000 0.299 46 H C 0.372 175.702 175.328 0.003 0.000 1.099 46 H CA 1.531 57.590 56.048 0.018 0.000 1.315 46 H CB 0.111 29.875 29.762 0.003 0.000 1.380 46 H HN 0.186 nan 8.280 nan 0.000 0.513 47 R N 0.502 120.982 120.500 -0.033 0.000 2.396 47 R HA 0.166 4.506 4.340 0.000 0.000 0.292 47 R C -2.153 174.167 176.300 0.033 0.000 1.240 47 R CA -1.907 54.144 56.100 -0.082 0.000 1.270 47 R CB 0.688 30.941 30.300 -0.079 0.000 1.108 47 R HN 0.316 nan 8.270 nan 0.000 0.573 48 P HA -0.190 nan 4.420 nan 0.000 0.216 48 P C 0.610 177.985 177.300 0.124 0.000 1.154 48 P CA 1.299 64.409 63.100 0.016 0.000 0.865 48 P CB 0.437 32.106 31.700 -0.052 0.000 0.789 49 D N -0.811 119.640 120.400 0.085 0.000 2.144 49 D HA -0.136 4.504 4.640 0.000 0.000 0.200 49 D C 1.861 178.253 176.300 0.154 0.000 0.978 49 D CA 1.078 55.142 54.000 0.107 0.000 0.833 49 D CB -0.376 40.459 40.800 0.058 0.000 0.961 49 D HN 0.364 nan 8.370 nan 0.000 0.470 50 E N -0.295 119.989 120.200 0.140 0.000 2.072 50 E HA -0.103 4.247 4.350 0.000 0.000 0.190 50 E C 1.859 178.598 176.600 0.231 0.000 0.982 50 E CA 0.125 56.610 56.400 0.142 0.000 0.803 50 E CB -0.160 29.577 29.700 0.061 0.000 0.755 50 E HN 0.182 nan 8.360 nan 0.000 0.453 51 F N 2.472 122.485 119.950 0.105 0.000 2.043 51 F HA -0.263 4.264 4.527 0.001 0.000 0.297 51 F C 2.214 178.239 175.800 0.375 0.000 1.121 51 F CA 1.799 59.939 58.000 0.233 0.000 1.199 51 F CB -0.103 39.038 39.000 0.236 0.000 0.968 51 F HN -0.200 nan 8.300 nan 0.000 0.478 52 R N 0.203 121.101 120.500 0.663 0.000 2.096 52 R HA -0.186 4.155 4.340 0.000 0.000 0.240 52 R C 2.445 178.939 176.300 0.324 0.000 1.139 52 R CA 1.551 57.941 56.100 0.483 0.000 0.952 52 R CB -1.106 29.388 30.300 0.324 0.000 0.854 52 R HN 0.447 nan 8.270 nan 0.000 0.436 53 A N 0.540 123.517 122.820 0.260 0.000 1.933 53 A HA -0.179 4.142 4.320 0.000 0.000 0.218 53 A C 1.954 179.687 177.584 0.248 0.000 1.175 53 A CA 1.066 53.229 52.037 0.209 0.000 0.628 53 A CB -0.541 18.566 19.000 0.179 0.000 0.814 53 A HN 0.379 nan 8.150 nan 0.000 0.444 54 F N -0.683 119.302 119.950 0.060 0.000 2.163 54 F HA -0.031 4.496 4.527 0.000 0.000 0.297 54 F C 1.729 177.439 175.800 -0.151 0.000 1.094 54 F CA 1.403 59.371 58.000 -0.054 0.000 1.290 54 F CB -0.212 38.570 39.000 -0.364 0.000 1.017 54 F HN 0.193 nan 8.300 nan 0.000 0.483 55 F N 0.193 120.301 119.950 0.264 0.000 2.367 55 F HA 0.099 4.626 4.527 0.000 0.000 0.298 55 F C 2.484 178.348 175.800 0.107 0.000 1.094 55 F CA 0.853 58.936 58.000 0.139 0.000 1.409 55 F CB -1.266 37.750 39.000 0.027 0.000 1.064 55 F HN 0.049 nan 8.300 nan 0.000 0.528 56 A N -0.693 122.264 122.820 0.228 0.000 1.902 56 A HA -0.240 4.080 4.320 0.000 0.000 0.217 56 A C 2.050 179.647 177.584 0.022 0.000 1.181 56 A CA 1.470 53.580 52.037 0.122 0.000 0.623 56 A CB -1.253 17.801 19.000 0.090 0.000 0.818 56 A HN 0.387 nan 8.150 nan 0.000 0.443 57 Y N -0.127 120.060 120.300 -0.188 0.000 2.200 57 Y HA -0.185 4.366 4.550 0.001 0.000 0.290 57 Y C 2.482 177.922 175.900 -0.767 0.000 1.137 57 Y CA 1.514 59.358 58.100 -0.427 0.000 1.163 57 Y CB -0.731 37.457 38.460 -0.454 0.000 0.988 57 Y HN 0.632 nan 8.280 nan 0.000 0.518 58 H N 0.003 118.584 119.070 -0.815 0.000 2.290 58 H HA -0.162 4.394 4.556 0.000 0.000 0.298 58 H C 1.328 176.526 175.328 -0.217 0.000 1.087 58 H CA 2.139 57.732 56.048 -0.758 0.000 1.291 58 H CB -0.213 29.296 29.762 -0.423 0.000 1.369 58 H HN 0.264 nan 8.280 nan 0.000 0.492 59 D N 0.577 120.998 120.400 0.034 0.000 2.178 59 D HA -0.082 4.558 4.640 0.000 0.000 0.201 59 D C 2.229 178.499 176.300 -0.050 0.000 0.980 59 D CA 1.190 55.219 54.000 0.049 0.000 0.842 59 D CB -0.503 40.389 40.800 0.153 0.000 0.948 59 D HN 0.512 nan 8.370 nan 0.000 0.472 60 A N 0.101 122.877 122.820 -0.074 0.000 2.015 60 A HA -0.017 4.303 4.320 0.000 0.000 0.219 60 A C 1.345 178.895 177.584 -0.057 0.000 1.163 60 A CA 0.695 52.695 52.037 -0.062 0.000 0.646 60 A CB -0.251 18.702 19.000 -0.078 0.000 0.806 60 A HN 0.163 nan 8.150 nan 0.000 0.448 64 K N 0.940 121.326 120.400 -0.023 0.000 2.276 64 K HA 0.203 4.523 4.320 0.000 0.000 0.259 64 K C -0.547 176.041 176.600 -0.021 0.000 1.001 64 K CA -0.229 56.045 56.287 -0.022 0.000 0.927 64 K CB 0.782 33.266 32.500 -0.026 0.000 0.969 64 K HN -0.137 nan 8.250 nan 0.000 0.490 65 D N 0.123 120.510 120.400 -0.021 0.000 2.312 65 D HA 0.460 5.100 4.640 0.000 0.000 0.252 65 D C 0.169 176.458 176.300 -0.018 0.000 1.150 65 D CA 0.211 54.199 54.000 -0.020 0.000 0.870 65 D CB 1.337 42.125 40.800 -0.019 0.000 1.153 65 D HN 0.697 nan 8.370 nan 0.000 0.457 66 G N -0.368 108.426 108.800 -0.011 0.000 2.619 66 G HA2 0.504 4.465 3.960 0.000 0.000 0.305 66 G HA3 0.504 4.465 3.960 0.000 0.000 0.305 66 G C 0.873 175.782 174.900 0.016 0.000 1.330 66 G CA -0.102 44.999 45.100 0.001 0.000 0.789 66 G HN 0.593 nan 8.290 nan 0.000 0.487 67 G N -0.970 107.855 108.800 0.041 0.000 2.464 67 G HA2 0.195 4.155 3.960 0.000 0.000 0.217 67 G HA3 0.195 4.155 3.960 0.000 0.000 0.217 67 G C 0.759 175.712 174.900 0.088 0.000 1.138 67 G CA 0.304 45.443 45.100 0.065 0.000 0.793 67 G HN 0.464 nan 8.290 nan 0.000 0.539 68 L N 2.022 123.299 121.223 0.091 0.000 2.326 68 L HA 0.328 4.668 4.340 0.000 0.000 0.278 68 L C 1.059 177.951 176.870 0.035 0.000 1.092 68 L CA -0.758 54.137 54.840 0.092 0.000 0.810 68 L CB 1.267 43.373 42.059 0.079 0.000 1.153 68 L HN 0.089 nan 8.230 nan 0.000 0.439 69 T N -1.036 113.534 114.554 0.027 0.000 2.868 69 T HA 0.070 4.420 4.350 0.000 0.000 0.292 69 T C 1.275 175.945 174.700 -0.050 0.000 1.028 69 T CA -0.736 61.354 62.100 -0.018 0.000 1.059 69 T CB 1.461 70.324 68.868 -0.009 0.000 0.991 69 T HN 0.449 nan 8.240 nan 0.000 0.531 70 K N 1.884 122.199 120.400 -0.141 0.000 2.044 70 K HA -0.055 4.265 4.320 0.000 0.000 0.210 70 K C 2.620 179.171 176.600 -0.083 0.000 1.049 70 K CA 1.756 57.889 56.287 -0.257 0.000 0.927 70 K CB -1.449 30.604 32.500 -0.744 0.000 0.713 70 K HN 0.868 nan 8.250 nan 0.000 0.443 71 G N 0.707 109.502 108.800 -0.008 0.000 2.408 71 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 71 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 71 G C 1.462 176.418 174.900 0.094 0.000 1.150 71 G CA 0.876 46.073 45.100 0.161 0.000 0.776 71 G HN 0.574 nan 8.290 nan 0.000 0.542 72 E N 0.073 120.303 120.200 0.050 0.000 2.150 72 E HA -0.071 4.279 4.350 0.000 0.000 0.193 72 E C 2.745 179.349 176.600 0.007 0.000 0.985 72 E CA 0.429 56.852 56.400 0.038 0.000 0.814 72 E CB -0.045 29.691 29.700 0.061 0.000 0.752 72 E HN 0.350 nan 8.360 nan 0.000 0.466 73 R N 0.849 121.352 120.500 0.005 0.000 2.066 73 R HA -0.057 4.284 4.340 0.000 0.000 0.232 73 R C 1.089 177.338 176.300 -0.085 0.000 1.131 73 R CA 0.721 56.803 56.100 -0.030 0.000 0.955 73 R CB -0.032 30.261 30.300 -0.012 0.000 0.851 73 R HN 0.093 nan 8.270 nan 0.000 0.432 77 V N 1.344 121.038 119.914 -0.366 0.000 2.307 77 V HA -0.195 3.925 4.120 0.000 0.000 0.245 77 V C 2.331 178.236 176.094 -0.315 0.000 1.045 77 V CA 2.132 64.113 62.300 -0.533 0.000 1.024 77 V CB -0.394 30.822 31.823 -1.013 0.000 0.651 77 V HN 0.247 nan 8.190 nan 0.000 0.449 78 V N 0.554 120.331 119.914 -0.227 0.000 2.295 78 V HA -0.259 3.861 4.120 0.000 0.000 0.246 78 V C 2.724 178.745 176.094 -0.121 0.000 1.049 78 V CA 2.144 64.362 62.300 -0.138 0.000 1.024 78 V CB -1.215 30.553 31.823 -0.092 0.000 0.648 78 V HN 0.552 nan 8.190 nan 0.000 0.447 79 A N 0.759 123.490 122.820 -0.148 0.000 1.930 79 A HA -0.191 4.129 4.320 0.000 0.000 0.217 79 A C 2.487 179.979 177.584 -0.153 0.000 1.175 79 A CA 2.378 54.319 52.037 -0.160 0.000 0.627 79 A CB -0.884 17.930 19.000 -0.309 0.000 0.815 79 A HN 0.643 nan 8.150 nan 0.000 0.443 80 T N -3.063 111.392 114.554 -0.166 0.000 2.896 80 T HA -0.061 4.289 4.350 0.000 0.000 0.263 80 T C 1.997 176.647 174.700 -0.084 0.000 1.050 80 T CA 1.587 63.608 62.100 -0.131 0.000 1.140 80 T CB -0.515 68.273 68.868 -0.134 0.000 0.877 80 T HN 0.264 nan 8.240 nan 0.000 0.457 81 S N 2.052 117.703 115.700 -0.082 0.000 2.382 81 S HA 0.127 4.597 4.470 0.000 0.000 0.228 81 S C 2.605 177.185 174.600 -0.033 0.000 1.027 81 S CA 0.899 59.073 58.200 -0.042 0.000 0.991 81 S CB -0.777 62.398 63.200 -0.041 0.000 0.823 81 S HN 0.756 nan 8.310 nan 0.000 0.469 82 A N 1.577 124.370 122.820 -0.044 0.000 1.933 82 A HA 0.139 4.459 4.320 0.000 0.000 0.218 82 A C 2.328 179.903 177.584 -0.016 0.000 1.175 82 A CA 1.597 53.618 52.037 -0.026 0.000 0.628 82 A CB -0.957 18.032 19.000 -0.019 0.000 0.814 82 A HN 0.518 nan 8.150 nan 0.000 0.444 83 A N -0.209 122.595 122.820 -0.026 0.000 2.015 83 A HA -0.095 4.225 4.320 0.000 0.000 0.219 83 A C 1.599 179.171 177.584 -0.020 0.000 1.163 83 A CA 1.400 53.425 52.037 -0.020 0.000 0.646 83 A CB -0.378 18.602 19.000 -0.035 0.000 0.806 83 A HN 0.490 nan 8.150 nan 0.000 0.448 84 N N 0.193 118.879 118.700 -0.024 0.000 2.322 84 N HA 0.038 4.779 4.740 0.000 0.000 0.194 84 N C -0.484 175.022 175.510 -0.006 0.000 1.126 84 N CA 0.201 53.240 53.050 -0.018 0.000 0.845 84 N CB -0.035 38.439 38.487 -0.022 0.000 0.976 84 N HN 0.527 nan 8.380 nan 0.000 0.475 85 Q N -0.424 119.374 119.800 -0.003 0.000 2.423 85 Q HA -0.212 4.128 4.340 0.000 0.000 0.332 85 Q C -0.575 175.434 176.000 0.014 0.000 1.355 85 Q CA 0.345 56.150 55.803 0.004 0.000 0.947 85 Q CB -2.098 26.644 28.738 0.006 0.000 1.189 85 Q HN 0.340 nan 8.270 nan 0.000 0.418 86 C N 1.115 120.425 119.300 0.017 0.000 2.168 86 C HA 0.281 4.741 4.460 0.000 0.000 0.333 86 C C 1.795 176.812 174.990 0.045 0.000 1.106 86 C CA -0.663 58.380 59.018 0.042 0.000 1.574 86 C CB -0.737 27.037 27.740 0.056 0.000 2.055 86 C HN 0.728 nan 8.230 nan 0.000 0.473 87 L N 5.812 127.067 121.223 0.052 0.000 1.997 87 L HA -0.144 4.196 4.340 0.000 0.000 0.216 87 L C 1.909 178.794 176.870 0.026 0.000 1.074 87 L CA 2.469 57.333 54.840 0.039 0.000 0.763 87 L CB -1.300 40.804 42.059 0.075 0.000 0.890 87 L HN 0.814 nan 8.230 nan 0.000 0.434 88 Y N -0.499 119.803 120.300 0.003 0.000 2.097 88 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 88 Y C 2.638 178.518 175.900 -0.034 0.000 1.152 88 Y CA 2.323 60.425 58.100 0.002 0.000 1.136 88 Y CB -0.754 37.729 38.460 0.038 0.000 0.975 88 Y HN 0.339 nan 8.280 nan 0.000 0.498 89 C N -1.176 118.197 119.300 0.123 0.000 2.450 89 C HA -0.070 4.390 4.460 0.000 0.000 0.279 89 C C 2.778 177.759 174.990 -0.015 0.000 1.335 89 C CA 0.786 59.893 59.018 0.148 0.000 1.749 89 C CB -1.055 26.848 27.740 0.271 0.000 1.963 89 C HN 0.506 nan 8.230 nan 0.000 0.501 90 V N 0.619 120.486 119.914 -0.079 0.000 2.307 90 V HA -0.170 3.950 4.120 0.000 0.000 0.245 90 V C 2.418 178.383 176.094 -0.215 0.000 1.045 90 V CA 2.034 64.264 62.300 -0.117 0.000 1.024 90 V CB -0.620 31.147 31.823 -0.092 0.000 0.651 90 V HN 0.433 nan 8.190 nan 0.000 0.449 91 V N 0.121 119.837 119.914 -0.329 0.000 2.323 91 V HA -0.177 3.943 4.120 0.000 0.000 0.244 91 V C 2.658 178.393 176.094 -0.599 0.000 1.041 91 V CA 1.893 63.898 62.300 -0.493 0.000 1.025 91 V CB -0.997 30.396 31.823 -0.717 0.000 0.656 91 V HN 0.539 nan 8.190 nan 0.000 0.451 92 A N -0.961 121.337 122.820 -0.869 0.000 1.898 92 A HA -0.208 4.112 4.320 0.000 0.000 0.216 92 A C 2.044 178.998 177.584 -1.050 0.000 1.181 92 A CA 1.576 52.702 52.037 -1.519 0.000 0.620 92 A CB -0.671 17.203 19.000 -1.877 0.000 0.819 92 A HN 0.682 nan 8.150 nan 0.000 0.442 93 H N -0.954 117.822 119.070 -0.490 0.000 2.551 93 H HA 0.048 4.604 4.556 0.000 0.000 0.266 93 H C 2.251 177.439 175.328 -0.234 0.000 0.964 93 H CA 0.684 56.554 56.048 -0.297 0.000 1.180 93 H CB -0.128 29.485 29.762 -0.249 0.000 1.408 93 H HN 0.533 nan 8.280 nan 0.000 0.563 94 G N 0.851 109.547 108.800 -0.173 0.000 2.402 94 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 94 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 94 G C 1.951 176.781 174.900 -0.117 0.000 1.162 94 G CA 0.821 45.844 45.100 -0.128 0.000 0.777 94 G HN 0.425 nan 8.290 nan 0.000 0.539 95 A N 1.020 123.749 122.820 -0.153 0.000 1.858 95 A HA 0.030 4.350 4.320 0.000 0.000 0.216 95 A C 2.391 179.919 177.584 -0.093 0.000 1.190 95 A CA 1.387 53.387 52.037 -0.062 0.000 0.617 95 A CB -0.450 18.596 19.000 0.077 0.000 0.827 95 A HN 0.348 nan 8.150 nan 0.000 0.443 96 I N -0.608 119.861 120.570 -0.169 0.000 2.264 96 I HA -0.234 3.936 4.170 0.000 0.000 0.248 96 I C 2.405 178.312 176.117 -0.349 0.000 1.111 96 I CA 1.133 62.250 61.300 -0.306 0.000 1.382 96 I CB -0.318 37.517 38.000 -0.275 0.000 1.060 96 I HN 0.399 nan 8.210 nan 0.000 0.418 97 L N 1.044 122.185 121.223 -0.137 0.000 2.046 97 L HA -0.192 4.148 4.340 0.000 0.000 0.208 97 L C 2.594 179.457 176.870 -0.011 0.000 1.077 97 L CA 1.812 56.637 54.840 -0.025 0.000 0.747 97 L CB -0.617 41.439 42.059 -0.006 0.000 0.896 97 L HN 0.086 nan 8.230 nan 0.000 0.432 98 R N -0.745 119.733 120.500 -0.037 0.000 2.075 98 R HA -0.101 4.240 4.340 0.000 0.000 0.232 98 R C 2.181 178.479 176.300 -0.004 0.000 1.126 98 R CA 1.479 57.574 56.100 -0.008 0.000 0.963 98 R CB -0.384 29.911 30.300 -0.008 0.000 0.858 98 R HN 0.338 nan 8.270 nan 0.000 0.435 99 I N 0.119 120.653 120.570 -0.060 0.000 2.226 99 I HA -0.275 3.895 4.170 0.000 0.000 0.245 99 I C 2.064 178.208 176.117 0.044 0.000 1.100 99 I CA 1.656 62.925 61.300 -0.052 0.000 1.374 99 I CB -0.973 36.940 38.000 -0.146 0.000 1.057 99 I HN 0.116 nan 8.210 nan 0.000 0.413 100 Y N 1.206 121.534 120.300 0.048 0.000 2.153 100 Y HA -0.077 4.473 4.550 0.001 0.000 0.289 100 Y C 2.623 178.544 175.900 0.034 0.000 1.127 100 Y CA 0.595 58.720 58.100 0.042 0.000 1.131 100 Y CB -0.876 37.609 38.460 0.043 0.000 0.995 100 Y HN 0.177 nan 8.280 nan 0.000 0.505 101 E N 0.568 120.882 120.200 0.192 0.000 2.274 101 E HA -0.128 4.222 4.350 0.000 0.000 0.194 101 E C 0.349 176.998 176.600 0.082 0.000 0.996 101 E CA 0.631 57.099 56.400 0.114 0.000 0.840 101 E CB -0.198 29.553 29.700 0.085 0.000 0.772 101 E HN 0.412 nan 8.360 nan 0.000 0.491 102 K N 0.211 120.658 120.400 0.078 0.000 3.117 102 K HA -0.194 4.126 4.320 0.000 0.000 0.269 102 K C -0.375 176.251 176.600 0.043 0.000 1.098 102 K CA 0.610 56.931 56.287 0.057 0.000 0.785 102 K CB -1.325 31.209 32.500 0.057 0.000 1.242 102 K HN 0.028 nan 8.250 nan 0.000 0.491 103 K N -0.261 120.163 120.400 0.040 0.000 2.621 103 K HA 0.172 4.492 4.320 0.000 0.000 0.233 103 K C -2.202 174.413 176.600 0.026 0.000 0.972 103 K CA -1.965 54.342 56.287 0.032 0.000 0.988 103 K CB 1.614 34.135 32.500 0.035 0.000 1.187 103 K HN -0.261 nan 8.250 nan 0.000 0.471 104 P HA -0.135 nan 4.420 nan 0.000 0.221 104 P C 0.525 177.835 177.300 0.016 0.000 1.145 104 P CA 1.043 64.154 63.100 0.019 0.000 0.795 104 P CB 0.284 31.996 31.700 0.020 0.000 0.775 105 L N -2.453 118.780 121.223 0.016 0.000 2.513 105 L HA 0.097 4.437 4.340 0.000 0.000 0.222 105 L C 2.236 179.115 176.870 0.014 0.000 1.096 105 L CA 0.159 55.007 54.840 0.014 0.000 0.857 105 L CB -0.665 41.402 42.059 0.015 0.000 1.026 105 L HN -0.175 nan 8.230 nan 0.000 0.469 106 V N 0.845 120.769 119.914 0.018 0.000 2.407 106 V HA -0.257 3.864 4.120 0.000 0.000 0.248 106 V C 2.663 178.767 176.094 0.017 0.000 1.055 106 V CA 1.970 64.283 62.300 0.022 0.000 1.049 106 V CB 0.051 31.891 31.823 0.029 0.000 0.662 106 V HN 0.433 nan 8.190 nan 0.000 0.455 107 A N -0.303 122.519 122.820 0.005 0.000 1.858 107 A HA -0.235 4.085 4.320 0.000 0.000 0.216 107 A C 1.891 179.469 177.584 -0.009 0.000 1.190 107 A CA 2.050 54.081 52.037 -0.010 0.000 0.617 107 A CB -0.902 18.080 19.000 -0.030 0.000 0.827 107 A HN 0.589 nan 8.150 nan 0.000 0.443 108 D N -0.277 120.119 120.400 -0.007 0.000 2.133 108 D HA -0.196 4.444 4.640 0.000 0.000 0.195 108 D C 2.203 178.508 176.300 0.008 0.000 0.997 108 D CA 1.821 55.819 54.000 -0.003 0.000 0.840 108 D CB -0.385 40.417 40.800 0.003 0.000 0.947 108 D HN 0.655 nan 8.370 nan 0.000 0.452 109 Q N -0.150 119.658 119.800 0.015 0.000 2.084 109 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 109 Q C 2.316 178.343 176.000 0.045 0.000 0.978 109 Q CA 0.885 56.702 55.803 0.023 0.000 0.844 109 Q CB -0.030 28.722 28.738 0.023 0.000 0.898 109 Q HN 0.178 nan 8.270 nan 0.000 0.426 110 V N 0.795 120.741 119.914 0.053 0.000 2.515 110 V HA -0.233 3.887 4.120 0.000 0.000 0.250 110 V C 2.111 178.245 176.094 0.066 0.000 1.058 110 V CA 1.687 64.039 62.300 0.086 0.000 1.064 110 V CB -0.764 31.087 31.823 0.047 0.000 0.675 110 V HN 0.391 nan 8.190 nan 0.000 0.461 111 A N -0.528 122.307 122.820 0.025 0.000 1.970 111 A HA -0.045 4.275 4.320 0.000 0.000 0.216 111 A C 2.257 179.856 177.584 0.024 0.000 1.170 111 A CA 1.711 53.753 52.037 0.009 0.000 0.645 111 A CB -0.225 18.765 19.000 -0.016 0.000 0.816 111 A HN 0.358 nan 8.150 nan 0.000 0.447 112 V N -0.435 119.495 119.914 0.027 0.000 2.492 112 V HA 0.084 4.205 4.120 0.000 0.000 0.241 112 V C 0.682 176.792 176.094 0.027 0.000 1.041 112 V CA 1.436 63.748 62.300 0.021 0.000 1.057 112 V CB -0.433 31.396 31.823 0.010 0.000 0.711 112 V HN 0.649 nan 8.190 nan 0.000 0.468 113 N N -0.420 118.298 118.700 0.029 0.000 2.976 113 N HA 0.077 4.818 4.740 0.000 0.000 0.220 113 N C 0.323 175.813 175.510 -0.034 0.000 1.428 113 N CA -0.466 52.581 53.050 -0.005 0.000 0.748 113 N CB 0.228 38.688 38.487 -0.046 0.000 1.484 113 N HN 0.353 nan 8.380 nan 0.000 0.578 114 Y N 1.423 121.711 120.300 -0.021 0.000 2.283 114 Y HA -0.103 4.447 4.550 0.000 0.000 0.285 114 Y C 1.139 177.030 175.900 -0.016 0.000 1.176 114 Y CA 1.096 59.184 58.100 -0.020 0.000 1.229 114 Y CB -0.445 37.999 38.460 -0.027 0.000 0.975 114 Y HN 0.408 nan 8.280 nan 0.000 0.537 115 L N 0.111 120.831 121.223 -0.839 0.000 2.187 115 L HA -0.172 4.169 4.340 0.000 0.000 0.213 115 L C 1.746 178.469 176.870 -0.244 0.000 1.100 115 L CA 1.461 55.942 54.840 -0.598 0.000 0.765 115 L CB -0.426 41.340 42.059 -0.488 0.000 0.904 115 L HN 0.174 nan 8.230 nan 0.000 0.437 116 K N -0.061 120.244 120.400 -0.158 0.000 2.440 116 K HA 0.328 4.648 4.320 0.000 0.000 0.206 116 K C 0.299 176.878 176.600 -0.035 0.000 1.025 116 K CA -0.041 56.199 56.287 -0.077 0.000 1.135 116 K CB 0.595 33.058 32.500 -0.061 0.000 0.856 116 K HN 0.079 nan 8.250 nan 0.000 0.502 117 A N 1.199 124.008 122.820 -0.018 0.000 2.351 117 A HA 0.153 4.473 4.320 0.000 0.000 0.257 117 A C -0.222 177.374 177.584 0.020 0.000 1.087 117 A CA -0.260 51.789 52.037 0.020 0.000 0.798 117 A CB 0.234 19.271 19.000 0.062 0.000 1.033 117 A HN 0.087 nan 8.150 nan 0.000 0.488 118 D N 1.675 122.089 120.400 0.023 0.000 2.600 118 D HA 0.309 4.950 4.640 0.000 0.000 0.226 118 D C -0.000 176.318 176.300 0.030 0.000 1.119 118 D CA 0.758 54.771 54.000 0.022 0.000 1.051 118 D CB -0.601 40.211 40.800 0.020 0.000 1.106 118 D HN 0.513 nan 8.370 nan 0.000 0.491 119 I N -2.323 118.268 120.570 0.034 0.000 2.894 119 I HA 0.594 4.765 4.170 0.000 0.000 0.302 119 I C -2.743 173.398 176.117 0.039 0.000 1.188 119 I CA -2.424 58.901 61.300 0.042 0.000 1.014 119 I CB 2.602 40.638 38.000 0.060 0.000 1.242 119 I HN -0.244 nan 8.210 nan 0.000 0.430 120 P HA 0.298 nan 4.420 nan 0.000 0.274 120 P C -2.184 175.142 177.300 0.044 0.000 1.237 120 P CA -1.284 61.840 63.100 0.041 0.000 0.793 120 P CB 0.110 31.833 31.700 0.038 0.000 0.977 121 P HA -0.185 nan 4.420 nan 0.000 0.218 121 P C 1.560 178.804 177.300 -0.094 0.000 1.146 121 P CA 1.389 64.516 63.100 0.044 0.000 0.820 121 P CB 0.118 31.911 31.700 0.155 0.000 0.778 122 R N 0.491 120.982 120.500 -0.015 0.000 2.073 122 R HA -0.150 4.191 4.340 0.000 0.000 0.234 122 R C 2.396 178.729 176.300 0.055 0.000 1.134 122 R CA 1.652 57.719 56.100 -0.055 0.000 0.952 122 R CB -0.405 29.905 30.300 0.016 0.000 0.850 122 R HN 0.205 nan 8.270 nan 0.000 0.433 123 Q N -0.531 119.314 119.800 0.075 0.000 2.230 123 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 123 Q C 2.158 178.203 176.000 0.074 0.000 0.963 123 Q CA 1.021 56.887 55.803 0.105 0.000 0.866 123 Q CB 0.014 28.804 28.738 0.086 0.000 0.931 123 Q HN 0.288 nan 8.270 nan 0.000 0.452 124 R N 0.593 121.131 120.500 0.063 0.000 2.090 124 R HA 0.014 4.354 4.340 0.000 0.000 0.228 124 R C 0.757 177.107 176.300 0.082 0.000 1.110 124 R CA 0.676 56.854 56.100 0.131 0.000 0.973 124 R CB -0.054 30.297 30.300 0.085 0.000 0.869 124 R HN 0.142 nan 8.270 nan 0.000 0.440 128 D N 0.710 121.110 120.400 -0.002 0.000 2.117 128 D HA -0.150 4.491 4.640 0.000 0.000 0.197 128 D C 1.639 177.940 176.300 0.000 0.000 0.987 128 D CA 1.561 55.605 54.000 0.072 0.000 0.829 128 D CB 0.058 40.922 40.800 0.107 0.000 0.961 128 D HN 0.223 nan 8.370 nan 0.000 0.460 129 F N 1.670 121.516 119.950 -0.174 0.000 2.039 129 F HA -0.089 4.439 4.527 0.001 0.000 0.294 129 F C 2.295 177.964 175.800 -0.218 0.000 1.130 129 F CA 1.530 59.395 58.000 -0.224 0.000 1.189 129 F CB -0.712 38.112 39.000 -0.292 0.000 0.983 129 F HN -0.048 nan 8.300 nan 0.000 0.471 130 A N 0.761 123.479 122.820 -0.171 0.000 1.929 130 A HA -0.264 4.056 4.320 0.000 0.000 0.221 130 A C 2.179 179.589 177.584 -0.290 0.000 1.211 130 A CA 2.202 54.087 52.037 -0.252 0.000 0.657 130 A CB -1.336 17.539 19.000 -0.209 0.000 0.827 130 A HN 0.462 nan 8.150 nan 0.000 0.462 131 L N -0.928 120.140 121.223 -0.258 0.000 2.291 131 L HA -0.059 4.281 4.340 0.000 0.000 0.214 131 L C 2.315 179.071 176.870 -0.190 0.000 1.120 131 L CA 2.007 56.727 54.840 -0.199 0.000 0.799 131 L CB -1.049 40.928 42.059 -0.137 0.000 0.925 131 L HN 0.571 nan 8.230 nan 0.000 0.446 132 K N -0.413 119.832 120.400 -0.259 0.000 2.076 132 K HA -0.079 4.241 4.320 0.000 0.000 0.204 132 K C 2.059 178.458 176.600 -0.335 0.000 1.051 132 K CA 0.759 56.881 56.287 -0.275 0.000 0.949 132 K CB 0.299 32.611 32.500 -0.314 0.000 0.726 132 K HN 0.051 nan 8.250 nan 0.000 0.443 133 V N 0.961 120.581 119.914 -0.489 0.000 2.343 133 V HA -0.309 3.812 4.120 0.000 0.000 0.247 133 V C 2.495 178.442 176.094 -0.245 0.000 1.051 133 V CA 1.693 63.741 62.300 -0.420 0.000 1.036 133 V CB -0.440 31.072 31.823 -0.518 0.000 0.654 133 V HN 0.579 nan 8.190 nan 0.000 0.451 134 C N 0.317 119.486 119.300 -0.219 0.000 2.413 134 C HA -0.142 4.319 4.460 0.000 0.000 0.277 134 C C 2.666 177.590 174.990 -0.109 0.000 1.228 134 C CA 1.293 60.222 59.018 -0.149 0.000 1.731 134 C CB -0.786 26.869 27.740 -0.140 0.000 2.042 134 C HN 0.477 nan 8.230 nan 0.000 0.468 135 K N -0.407 119.933 120.400 -0.100 0.000 2.391 135 K HA 0.324 4.645 4.320 0.000 0.000 0.197 135 K C 0.582 177.170 176.600 -0.019 0.000 1.087 135 K CA 0.875 57.129 56.287 -0.055 0.000 1.012 135 K CB 0.557 33.031 32.500 -0.044 0.000 0.925 135 K HN 0.433 nan 8.250 nan 0.000 0.547 136 A N 1.296 124.091 122.820 -0.040 0.000 3.106 136 A HA 0.161 4.481 4.320 0.000 0.000 0.227 136 A C 1.029 178.573 177.584 -0.067 0.000 0.920 136 A CA -0.155 51.891 52.037 0.014 0.000 1.088 136 A CB -0.180 18.791 19.000 -0.049 0.000 1.233 136 A HN 0.079 nan 8.150 nan 0.000 0.503 137 S N 0.726 116.398 115.700 -0.047 0.000 2.402 137 S HA -0.291 4.179 4.470 0.000 0.000 0.233 137 S C 1.865 176.437 174.600 -0.045 0.000 1.030 137 S CA 1.655 59.795 58.200 -0.099 0.000 1.003 137 S CB -0.976 62.172 63.200 -0.086 0.000 0.813 137 S HN 0.910 nan 8.310 nan 0.000 0.477 138 H N 1.488 120.516 119.070 -0.070 0.000 2.489 138 H HA 0.084 4.640 4.556 0.000 0.000 0.293 138 H C 1.158 176.469 175.328 -0.029 0.000 1.066 138 H CA 1.516 57.538 56.048 -0.042 0.000 1.305 138 H CB -0.533 29.207 29.762 -0.036 0.000 1.386 138 H HN 0.606 nan 8.280 nan 0.000 0.551 139 E N 1.002 120.863 120.200 -0.566 0.000 2.479 139 E HA 0.144 4.494 4.350 0.000 0.000 0.193 139 E C 0.063 176.554 176.600 -0.181 0.000 1.049 139 E CA -0.205 55.949 56.400 -0.410 0.000 0.870 139 E CB 0.768 30.189 29.700 -0.464 0.000 0.944 139 E HN 0.123 nan 8.360 nan 0.000 0.492 140 V N 3.773 123.608 119.914 -0.132 0.000 2.485 140 V HA -0.048 4.072 4.120 0.000 0.000 0.287 140 V C 0.202 176.338 176.094 0.070 0.000 1.022 140 V CA 0.065 62.329 62.300 -0.059 0.000 1.067 140 V CB -0.278 31.496 31.823 -0.081 0.000 0.967 140 V HN 0.354 nan 8.190 nan 0.000 0.479 141 N N 3.539 122.301 118.700 0.104 0.000 2.966 141 N HA 0.369 5.110 4.740 0.000 0.000 0.314 141 N C 0.558 176.242 175.510 0.289 0.000 1.397 141 N CA -0.925 52.224 53.050 0.164 0.000 0.776 141 N CB 0.741 39.275 38.487 0.079 0.000 1.576 141 N HN 0.200 nan 8.380 nan 0.000 0.592 142 E N -0.239 120.105 120.200 0.239 0.000 2.153 142 E HA -0.134 4.216 4.350 0.000 0.000 0.194 142 E C 1.680 178.413 176.600 0.222 0.000 0.988 142 E CA 1.486 58.045 56.400 0.266 0.000 0.811 142 E CB -0.728 29.050 29.700 0.129 0.000 0.746 142 E HN 0.699 nan 8.360 nan 0.000 0.466 143 A N 1.700 124.602 122.820 0.137 0.000 2.024 143 A HA -0.203 4.117 4.320 0.000 0.000 0.220 143 A C 1.755 179.387 177.584 0.080 0.000 1.164 143 A CA 1.669 53.761 52.037 0.093 0.000 0.643 143 A CB -0.248 18.789 19.000 0.061 0.000 0.806 143 A HN 0.093 nan 8.150 nan 0.000 0.451 144 D N -1.050 119.391 120.400 0.069 0.000 2.149 144 D HA -0.055 4.585 4.640 0.000 0.000 0.201 144 D C 1.498 177.686 176.300 -0.188 0.000 0.972 144 D CA 1.013 55.002 54.000 -0.017 0.000 0.835 144 D CB -0.298 40.507 40.800 0.008 0.000 0.966 144 D HN 0.530 nan 8.370 nan 0.000 0.476 145 F N 1.169 121.102 119.950 -0.029 0.000 2.234 145 F HA -0.049 4.479 4.527 0.001 0.000 0.296 145 F C 2.465 178.228 175.800 -0.061 0.000 1.089 145 F CA 0.525 58.447 58.000 -0.130 0.000 1.343 145 F CB -0.206 38.756 39.000 -0.063 0.000 1.040 145 F HN -0.160 nan 8.300 nan 0.000 0.498 146 E N 1.083 121.379 120.200 0.161 0.000 2.058 146 E HA -0.197 4.153 4.350 0.000 0.000 0.194 146 E C 2.224 178.873 176.600 0.082 0.000 0.997 146 E CA 1.522 57.984 56.400 0.104 0.000 0.801 146 E CB -0.555 29.197 29.700 0.088 0.000 0.746 146 E HN 0.214 nan 8.360 nan 0.000 0.450 147 A N 0.624 123.486 122.820 0.070 0.000 1.892 147 A HA -0.193 4.127 4.320 0.000 0.000 0.218 147 A C 2.400 180.089 177.584 0.175 0.000 1.188 147 A CA 1.801 53.900 52.037 0.103 0.000 0.631 147 A CB -0.905 18.146 19.000 0.085 0.000 0.822 147 A HN 0.365 nan 8.150 nan 0.000 0.447 148 L N -1.417 119.854 121.223 0.079 0.000 2.093 148 L HA -0.163 4.177 4.340 0.000 0.000 0.208 148 L C 2.840 179.907 176.870 0.329 0.000 1.085 148 L CA 1.262 56.208 54.840 0.176 0.000 0.755 148 L CB -0.493 41.467 42.059 -0.164 0.000 0.904 148 L HN 0.361 nan 8.230 nan 0.000 0.435 149 R N 0.253 120.862 120.500 0.182 0.000 2.096 149 R HA -0.171 4.170 4.340 0.000 0.000 0.235 149 R C 2.096 178.450 176.300 0.091 0.000 1.127 149 R CA 1.314 57.499 56.100 0.141 0.000 0.968 149 R CB -0.234 30.123 30.300 0.095 0.000 0.861 149 R HN 0.460 nan 8.270 nan 0.000 0.440 150 E N -0.459 119.782 120.200 0.069 0.000 2.209 150 E HA -0.165 4.185 4.350 0.000 0.000 0.196 150 E C 1.195 177.708 176.600 -0.145 0.000 0.993 150 E CA 0.856 57.225 56.400 -0.051 0.000 0.819 150 E CB 0.006 29.644 29.700 -0.104 0.000 0.745 150 E HN 0.519 nan 8.360 nan 0.000 0.477 151 H N -1.234 117.864 119.070 0.047 0.000 2.526 151 H HA 0.173 4.729 4.556 0.001 0.000 0.274 151 H C 1.126 176.337 175.328 -0.194 0.000 0.999 151 H CA 0.677 56.709 56.048 -0.027 0.000 1.157 151 H CB 1.077 30.876 29.762 0.061 0.000 1.407 151 H HN 0.335 nan 8.280 nan 0.000 0.568 152 G N 0.810 109.577 108.800 -0.055 0.000 2.159 152 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 152 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 152 G C -0.156 174.632 174.900 -0.188 0.000 0.986 152 G CA -0.382 44.632 45.100 -0.143 0.000 0.651 152 G HN 0.160 nan 8.290 nan 0.000 0.523 153 F N 1.620 121.592 119.950 0.037 0.000 2.380 153 F HA 0.635 5.162 4.527 0.000 0.000 0.325 153 F C 1.330 177.139 175.800 0.015 0.000 1.136 153 F CA 0.402 58.411 58.000 0.016 0.000 1.171 153 F CB 1.235 40.230 39.000 -0.009 0.000 1.230 153 F HN 0.196 nan 8.300 nan 0.000 0.554 154 T N -2.786 111.906 114.554 0.231 0.000 2.937 154 T HA 0.275 4.625 4.350 0.000 0.000 0.283 154 T C 0.516 175.302 174.700 0.144 0.000 1.012 154 T CA -0.810 61.372 62.100 0.136 0.000 0.997 154 T CB 1.298 70.218 68.868 0.088 0.000 1.136 154 T HN 0.472 nan 8.240 nan 0.000 0.551 155 D N 0.015 120.481 120.400 0.110 0.000 2.269 155 D HA -0.042 4.598 4.640 0.000 0.000 0.208 155 D C 1.865 178.266 176.300 0.168 0.000 0.963 155 D CA 0.675 54.755 54.000 0.133 0.000 0.864 155 D CB 0.170 40.995 40.800 0.042 0.000 0.936 155 D HN 0.561 nan 8.370 nan 0.000 0.505 156 E N 1.083 121.352 120.200 0.115 0.000 2.072 156 E HA -0.124 4.227 4.350 0.000 0.000 0.191 156 E C 1.559 178.252 176.600 0.155 0.000 0.985 156 E CA 0.690 57.151 56.400 0.102 0.000 0.801 156 E CB -0.153 29.555 29.700 0.014 0.000 0.750 156 E HN 0.324 nan 8.360 nan 0.000 0.452 157 D N 1.084 121.571 120.400 0.145 0.000 2.104 157 D HA -0.143 4.498 4.640 0.000 0.000 0.194 157 D C 1.899 178.257 176.300 0.096 0.000 0.994 157 D CA 1.604 55.693 54.000 0.149 0.000 0.830 157 D CB -0.382 40.578 40.800 0.268 0.000 0.959 157 D HN 0.150 nan 8.370 nan 0.000 0.452 158 A N 1.293 124.148 122.820 0.058 0.000 1.917 158 A HA -0.216 4.104 4.320 0.000 0.000 0.219 158 A C 2.139 179.897 177.584 0.289 0.000 1.182 158 A CA 1.598 53.623 52.037 -0.019 0.000 0.633 158 A CB -1.212 17.771 19.000 -0.028 0.000 0.819 158 A HN 0.436 nan 8.150 nan 0.000 0.448 159 W N 1.398 122.797 121.300 0.164 0.000 2.333 159 W HA -0.187 4.474 4.660 0.001 0.000 0.316 159 W C 1.353 177.945 176.519 0.122 0.000 1.215 159 W CA 2.207 59.654 57.345 0.169 0.000 1.278 159 W CB -0.757 28.771 29.460 0.113 0.000 1.154 159 W HN 0.443 nan 8.180 nan 0.000 0.486 160 D N 0.473 121.146 120.400 0.455 0.000 2.116 160 D HA -0.228 4.413 4.640 0.000 0.000 0.193 160 D C 2.198 178.608 176.300 0.183 0.000 0.998 160 D CA 2.272 56.447 54.000 0.292 0.000 0.836 160 D CB -0.765 40.134 40.800 0.166 0.000 0.951 160 D HN 0.256 nan 8.370 nan 0.000 0.449 161 I N 1.076 121.728 120.570 0.138 0.000 2.163 161 I HA -0.285 3.885 4.170 0.000 0.000 0.243 161 I C 2.482 178.654 176.117 0.091 0.000 1.085 161 I CA 1.270 62.623 61.300 0.089 0.000 1.347 161 I CB -0.231 37.824 38.000 0.093 0.000 1.044 161 I HN -0.061 nan 8.210 nan 0.000 0.408 162 A N 0.519 123.425 122.820 0.144 0.000 1.930 162 A HA -0.071 4.249 4.320 0.000 0.000 0.217 162 A C 2.516 180.070 177.584 -0.050 0.000 1.175 162 A CA 1.640 53.672 52.037 -0.008 0.000 0.627 162 A CB -0.743 18.254 19.000 -0.005 0.000 0.815 162 A HN 0.427 nan 8.150 nan 0.000 0.443 163 A N -0.190 122.638 122.820 0.014 0.000 1.930 163 A HA 0.001 4.321 4.320 0.000 0.000 0.217 163 A C 2.076 179.700 177.584 0.067 0.000 1.175 163 A CA 1.371 53.436 52.037 0.046 0.000 0.627 163 A CB -0.518 18.622 19.000 0.235 0.000 0.815 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 I N -0.548 120.079 120.570 0.095 0.000 2.252 164 I HA -0.192 3.978 4.170 0.000 0.000 0.245 164 I C 2.558 178.771 176.117 0.159 0.000 1.102 164 I CA 1.605 63.001 61.300 0.161 0.000 1.385 164 I CB -0.531 37.521 38.000 0.086 0.000 1.064 164 I HN 0.233 nan 8.210 nan 0.000 0.414 165 T N 0.891 115.460 114.554 0.026 0.000 2.684 165 T HA -0.205 4.145 4.350 0.000 0.000 0.267 165 T C 2.093 176.773 174.700 -0.033 0.000 1.036 165 T CA 1.576 63.655 62.100 -0.034 0.000 1.148 165 T CB -0.403 68.390 68.868 -0.124 0.000 0.863 165 T HN 0.473 nan 8.240 nan 0.000 0.436 166 A N 1.091 123.876 122.820 -0.058 0.000 1.883 166 A HA -0.084 4.236 4.320 0.000 0.000 0.217 166 A C 2.058 179.561 177.584 -0.135 0.000 1.186 166 A CA 1.687 53.666 52.037 -0.097 0.000 0.624 166 A CB -1.056 17.882 19.000 -0.104 0.000 0.822 166 A HN 0.482 nan 8.150 nan 0.000 0.444 167 F N -0.705 119.069 119.950 -0.293 0.000 2.113 167 F HA -0.082 4.446 4.527 0.001 0.000 0.297 167 F C 1.785 177.299 175.800 -0.477 0.000 1.103 167 F CA 1.504 59.200 58.000 -0.506 0.000 1.248 167 F CB -0.338 38.251 39.000 -0.686 0.000 0.999 167 F HN 0.187 nan 8.300 nan 0.000 0.475 168 F N 0.384 120.175 119.950 -0.265 0.000 2.604 168 F HA 0.085 4.612 4.527 0.000 0.000 0.298 168 F C 2.498 178.132 175.800 -0.276 0.000 1.131 168 F CA 0.935 58.752 58.000 -0.305 0.000 1.457 168 F CB -1.060 37.839 39.000 -0.168 0.000 1.095 168 F HN 0.057 nan 8.300 nan 0.000 0.574 169 G N 0.146 108.864 108.800 -0.136 0.000 2.402 169 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 169 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 169 G C 1.734 176.514 174.900 -0.199 0.000 1.162 169 G CA 0.654 45.673 45.100 -0.135 0.000 0.777 169 G HN 0.400 nan 8.290 nan 0.000 0.539 170 L N 0.472 121.497 121.223 -0.330 0.000 1.970 170 L HA -0.081 4.259 4.340 0.000 0.000 0.212 170 L C 2.879 179.549 176.870 -0.332 0.000 1.071 170 L CA 2.139 56.766 54.840 -0.356 0.000 0.751 170 L CB -0.475 41.273 42.059 -0.518 0.000 0.889 170 L HN 0.287 nan 8.230 nan 0.000 0.432 171 S N -0.125 115.268 115.700 -0.512 0.000 2.374 171 S HA -0.258 4.213 4.470 0.000 0.000 0.227 171 S C 1.625 176.162 174.600 -0.105 0.000 1.037 171 S CA 2.156 60.188 58.200 -0.281 0.000 1.024 171 S CB -0.650 62.262 63.200 -0.481 0.000 0.861 171 S HN 0.649 nan 8.310 nan 0.000 0.456 172 N N 0.241 118.894 118.700 -0.078 0.000 2.058 172 N HA -0.049 4.691 4.740 0.000 0.000 0.191 172 N C 1.036 176.524 175.510 -0.038 0.000 1.037 172 N CA 0.656 53.698 53.050 -0.013 0.000 0.848 172 N CB -0.080 38.401 38.487 -0.009 0.000 1.021 172 N HN 0.328 nan 8.380 nan 0.000 0.422 176 N N 0.965 119.668 118.700 0.005 0.000 2.120 176 N HA -0.099 4.641 4.740 0.000 0.000 0.188 176 N C 1.584 177.106 175.510 0.020 0.000 1.024 176 N CA 2.173 55.234 53.050 0.018 0.000 0.852 176 N CB -0.437 38.056 38.487 0.010 0.000 1.003 176 N HN 0.589 nan 8.380 nan 0.000 0.424 177 T N 1.929 116.490 114.554 0.013 0.000 2.777 177 T HA -0.019 4.331 4.350 0.000 0.000 0.266 177 T C 1.898 176.648 174.700 0.083 0.000 1.040 177 T CA 0.861 62.983 62.100 0.037 0.000 1.141 177 T CB -0.084 68.799 68.868 0.025 0.000 0.868 177 T HN 0.454 nan 8.240 nan 0.000 0.444 178 I N -0.844 119.772 120.570 0.076 0.000 3.793 178 I HA 0.448 4.619 4.170 0.000 0.000 0.315 178 I C 1.050 177.216 176.117 0.083 0.000 1.275 178 I CA -0.096 61.291 61.300 0.146 0.000 1.214 178 I CB -0.895 37.185 38.000 0.133 0.000 1.018 178 I HN 0.274 nan 8.210 nan 0.000 0.439 182 P HA 0.099 nan 4.420 nan 0.000 0.271 182 P C -1.008 176.605 177.300 0.522 0.000 1.216 182 P CA -0.225 63.147 63.100 0.453 0.000 0.771 182 P CB 0.472 32.233 31.700 0.102 0.000 0.864 183 N N 2.261 121.287 118.700 0.543 0.000 2.407 183 N HA -0.040 4.700 4.740 0.000 0.000 0.250 183 N C 1.060 176.696 175.510 0.211 0.000 1.236 183 N CA 0.259 53.454 53.050 0.241 0.000 0.879 183 N CB -0.158 38.318 38.487 -0.019 0.000 1.088 183 N HN 0.346 nan 8.380 nan 0.000 0.450 184 D N 1.504 121.936 120.400 0.052 0.000 2.149 184 D HA -0.185 4.456 4.640 0.000 0.000 0.194 184 D C 1.183 177.487 176.300 0.006 0.000 1.001 184 D CA 1.438 55.433 54.000 -0.008 0.000 0.849 184 D CB -0.081 40.642 40.800 -0.128 0.000 0.939 184 D HN 0.598 nan 8.370 nan 0.000 0.449 185 E N -0.370 119.649 120.200 -0.301 0.000 2.130 185 E HA -0.172 4.178 4.350 0.000 0.000 0.196 185 E C 1.901 178.398 176.600 -0.172 0.000 0.998 185 E CA 0.672 56.820 56.400 -0.420 0.000 0.806 185 E CB -0.344 28.712 29.700 -1.074 0.000 0.738 185 E HN 0.335 nan 8.360 nan 0.000 0.459 186 F N -0.914 119.043 119.950 0.013 0.000 2.293 186 F HA -0.065 4.462 4.527 0.000 0.000 0.300 186 F C 1.590 177.376 175.800 -0.025 0.000 1.086 186 F CA 0.616 58.606 58.000 -0.017 0.000 1.375 186 F CB -0.429 38.493 39.000 -0.129 0.000 1.045 186 F HN 0.022 nan 8.300 nan 0.000 0.516 187 F N -0.735 119.269 119.950 0.090 0.000 2.293 187 F HA -0.019 4.508 4.527 -0.001 0.000 0.300 187 F C 1.252 177.063 175.800 0.018 0.000 1.086 187 F CA 0.452 58.476 58.000 0.039 0.000 1.375 187 F CB -0.509 38.497 39.000 0.010 0.000 1.045 187 F HN -0.131 nan 8.300 nan 0.000 0.516 191 R N -0.059 120.457 120.500 0.028 0.000 2.275 191 R HA 0.237 4.578 4.340 0.000 0.000 0.199 191 R C 0.089 176.403 176.300 0.023 0.000 0.989 191 R CA 0.525 56.640 56.100 0.026 0.000 1.016 191 R CB 0.576 30.894 30.300 0.031 0.000 0.918 191 R HN 0.207 nan 8.270 nan 0.000 0.473 192 V N 3.281 123.209 119.914 0.024 0.000 2.350 192 V HA 0.232 4.353 4.120 0.000 0.000 0.285 192 V C -1.834 174.274 176.094 0.023 0.000 1.014 192 V CA -1.706 60.607 62.300 0.021 0.000 0.831 192 V CB 1.328 33.163 31.823 0.019 0.000 1.000 192 V HN 0.109 nan 8.190 nan 0.000 0.433 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.115 63.100 0.026 0.000 0.800 193 P CB 0.000 31.715 31.700 0.025 0.000 0.726