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 2o8n_1_A DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.601 177.584 0.028 0.000 1.274 26 A CA 0.000 52.048 52.037 0.019 0.000 0.836 26 A CB 0.000 19.028 19.000 0.047 0.000 0.831 27 V N 2.123 122.047 119.914 0.016 0.000 2.872 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 27 V C 0.816 176.941 176.094 0.052 0.000 1.072 27 V CA 0.423 62.698 62.300 -0.042 0.000 1.148 27 V CB 0.949 32.668 31.823 -0.173 0.000 0.954 27 V HN 0.936 nan 8.190 nan 0.000 0.490 28 K N 4.953 125.355 120.400 0.003 0.000 2.298 28 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 28 K C -1.317 175.298 176.600 0.024 0.000 1.032 28 K CA -0.207 56.126 56.287 0.077 0.000 0.958 28 K CB 0.418 32.944 32.500 0.042 0.000 0.978 28 K HN 0.719 nan 8.250 nan 0.000 0.472 29 Y N 4.476 124.783 120.300 0.011 0.000 2.335 29 Y HA 0.226 4.775 4.550 -0.000 0.000 0.339 29 Y C 0.018 175.927 175.900 0.014 0.000 0.987 29 Y CA -0.951 57.161 58.100 0.021 0.000 1.140 29 Y CB 0.977 39.465 38.460 0.047 0.000 1.173 29 Y HN 0.283 nan 8.280 nan 0.000 0.486 30 L N 3.767 125.025 121.223 0.059 0.000 2.350 30 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 30 L C 0.602 177.499 176.870 0.044 0.000 1.099 30 L CA -0.695 54.154 54.840 0.016 0.000 0.808 30 L CB 1.030 43.029 42.059 -0.100 0.000 1.149 30 L HN 0.656 nan 8.230 nan 0.000 0.442 31 S N 1.260 116.992 115.700 0.053 0.000 2.589 31 S HA 0.006 4.476 4.470 -0.000 0.000 0.265 31 S C 0.780 175.402 174.600 0.036 0.000 1.342 31 S CA -0.337 57.901 58.200 0.063 0.000 1.005 31 S CB 1.230 64.472 63.200 0.070 0.000 0.909 31 S HN 0.766 nan 8.310 nan 0.000 0.555 32 Q N 0.871 120.716 119.800 0.076 0.000 2.077 32 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 32 Q C 2.195 178.254 176.000 0.097 0.000 0.989 32 Q CA 2.324 58.194 55.803 0.111 0.000 0.853 32 Q CB -0.342 28.488 28.738 0.152 0.000 0.907 32 Q HN 1.000 nan 8.270 nan 0.000 0.418 33 E N -0.129 120.121 120.200 0.084 0.000 2.077 33 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 33 E C 1.709 178.350 176.600 0.068 0.000 0.989 33 E CA 1.536 57.986 56.400 0.083 0.000 0.800 33 E CB -0.257 29.491 29.700 0.079 0.000 0.746 33 E HN 0.411 nan 8.360 nan 0.000 0.452 34 E N 0.864 121.093 120.200 0.047 0.000 2.051 34 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 34 E C 2.206 178.729 176.600 -0.128 0.000 0.991 34 E CA 1.202 57.613 56.400 0.018 0.000 0.799 34 E CB -0.247 29.478 29.700 0.042 0.000 0.748 34 E HN 0.452 nan 8.360 nan 0.000 0.449 35 A N 1.133 123.843 122.820 -0.184 0.000 1.892 35 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 35 A C 2.054 179.520 177.584 -0.196 0.000 1.188 35 A CA 1.809 53.601 52.037 -0.408 0.000 0.631 35 A CB -0.590 17.921 19.000 -0.816 0.000 0.822 35 A HN 0.233 nan 8.150 nan 0.000 0.447 36 Q N -0.858 118.985 119.800 0.072 0.000 2.119 36 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 36 Q C 2.444 178.511 176.000 0.110 0.000 0.972 36 Q CA 1.177 57.117 55.803 0.228 0.000 0.847 36 Q CB -0.379 28.492 28.738 0.222 0.000 0.903 36 Q HN 0.699 nan 8.270 nan 0.000 0.433 37 A N 0.497 123.341 122.820 0.040 0.000 1.877 37 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 37 A C 2.347 179.877 177.584 -0.090 0.000 1.186 37 A CA 1.408 53.472 52.037 0.045 0.000 0.620 37 A CB -0.791 18.296 19.000 0.144 0.000 0.822 37 A HN 0.208 nan 8.150 nan 0.000 0.443 38 V N 0.399 120.094 119.914 -0.365 0.000 2.343 38 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 38 V C 2.222 178.185 176.094 -0.219 0.000 1.051 38 V CA 2.481 64.472 62.300 -0.515 0.000 1.036 38 V CB -0.892 30.559 31.823 -0.621 0.000 0.654 38 V HN 0.521 nan 8.190 nan 0.000 0.451 39 D N -0.855 119.508 120.400 -0.061 0.000 2.117 39 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 39 D C 2.263 178.658 176.300 0.158 0.000 0.987 39 D CA 1.022 55.080 54.000 0.096 0.000 0.829 39 D CB -0.235 40.794 40.800 0.381 0.000 0.961 39 D HN 0.282 nan 8.370 nan 0.000 0.460 40 Q N 0.676 120.574 119.800 0.163 0.000 2.077 40 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 40 Q C 1.867 177.962 176.000 0.159 0.000 0.989 40 Q CA 1.408 57.319 55.803 0.181 0.000 0.853 40 Q CB -0.053 28.773 28.738 0.146 0.000 0.907 40 Q HN 0.471 nan 8.270 nan 0.000 0.418 41 E N 0.134 120.406 120.200 0.120 0.000 2.058 41 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 41 E C 2.335 179.046 176.600 0.186 0.000 0.997 41 E CA 1.117 57.634 56.400 0.195 0.000 0.801 41 E CB -0.224 29.613 29.700 0.228 0.000 0.746 41 E HN 0.344 nan 8.360 nan 0.000 0.450 42 L N -0.161 121.008 121.223 -0.090 0.000 2.043 42 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 42 L C 2.164 178.951 176.870 -0.137 0.000 1.075 42 L CA 1.261 55.954 54.840 -0.246 0.000 0.752 42 L CB -0.289 41.330 42.059 -0.733 0.000 0.891 42 L HN 0.097 nan 8.230 nan 0.000 0.432 43 F N -1.221 118.832 119.950 0.171 0.000 2.776 43 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 43 F C 1.930 177.798 175.800 0.113 0.000 1.116 43 F CA 0.093 58.173 58.000 0.134 0.000 1.375 43 F CB -0.322 38.724 39.000 0.076 0.000 1.109 43 F HN 0.108 nan 8.300 nan 0.000 0.585 44 N N 0.070 118.919 118.700 0.248 0.000 3.048 44 N HA 0.013 4.753 4.740 -0.000 0.000 0.225 44 N C 1.504 177.088 175.510 0.125 0.000 1.103 44 N CA 0.398 53.551 53.050 0.172 0.000 1.182 44 N CB -0.350 38.229 38.487 0.154 0.000 1.553 44 N HN 0.000 nan 8.380 nan 0.000 0.584 45 E N 0.664 120.945 120.200 0.134 0.000 2.077 45 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 45 E C 1.442 178.004 176.600 -0.064 0.000 0.989 45 E CA 1.285 57.705 56.400 0.033 0.000 0.800 45 E CB -0.232 29.483 29.700 0.026 0.000 0.746 45 E HN 0.405 nan 8.360 nan 0.000 0.452 46 Y N 0.360 120.653 120.300 -0.013 0.000 2.516 46 Y HA -0.032 4.517 4.550 -0.000 0.000 0.291 46 Y C 0.685 176.418 175.900 -0.278 0.000 1.131 46 Y CA 0.649 58.681 58.100 -0.112 0.000 1.281 46 Y CB 0.271 38.746 38.460 0.026 0.000 1.013 46 Y HN -0.108 nan 8.280 nan 0.000 0.554 47 Q N -1.414 118.388 119.800 0.003 0.000 2.480 47 Q HA -0.231 4.109 4.340 -0.000 0.000 0.265 47 Q C -0.888 175.067 176.000 -0.076 0.000 1.072 47 Q CA 0.634 56.418 55.803 -0.032 0.000 1.018 47 Q CB -2.412 26.278 28.738 -0.081 0.000 1.433 47 Q HN 0.377 nan 8.270 nan 0.000 0.513 48 F N 0.747 120.740 119.950 0.072 0.000 2.506 48 F HA 0.163 4.690 4.527 -0.000 0.000 0.351 48 F C 1.567 177.484 175.800 0.196 0.000 1.136 48 F CA 0.513 58.540 58.000 0.045 0.000 1.298 48 F CB 0.568 39.489 39.000 -0.132 0.000 1.145 48 F HN 0.022 nan 8.300 nan 0.000 0.593 49 S N 1.087 117.001 115.700 0.356 0.000 2.654 49 S HA 0.414 4.884 4.470 -0.000 0.000 0.283 49 S C 0.645 175.397 174.600 0.253 0.000 1.180 49 S CA -0.921 57.431 58.200 0.254 0.000 1.021 49 S CB 1.555 64.820 63.200 0.109 0.000 1.018 49 S HN 0.374 nan 8.310 nan 0.000 0.532 50 V N 1.832 121.740 119.914 -0.010 0.000 2.287 50 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 50 V C 2.503 178.544 176.094 -0.088 0.000 1.053 50 V CA 2.432 64.598 62.300 -0.223 0.000 1.027 50 V CB -1.151 30.414 31.823 -0.430 0.000 0.646 50 V HN 1.044 nan 8.190 nan 0.000 0.447 51 D N -0.246 120.101 120.400 -0.089 0.000 2.219 51 D HA -0.245 4.395 4.640 -0.000 0.000 0.205 51 D C 2.005 178.284 176.300 -0.034 0.000 0.970 51 D CA 1.419 55.366 54.000 -0.089 0.000 0.851 51 D CB -0.436 40.303 40.800 -0.102 0.000 0.943 51 D HN 0.596 nan 8.370 nan 0.000 0.488 52 Q N 0.023 119.827 119.800 0.006 0.000 1.990 52 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 52 Q C 1.135 177.100 176.000 -0.058 0.000 0.980 52 Q CA 0.533 56.346 55.803 0.016 0.000 0.832 52 Q CB 0.065 28.855 28.738 0.086 0.000 0.897 52 Q HN 0.294 nan 8.270 nan 0.000 0.427 56 L N 1.014 122.256 121.223 0.033 0.000 2.046 56 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 56 L C 2.453 179.392 176.870 0.116 0.000 1.077 56 L CA 1.595 56.481 54.840 0.076 0.000 0.747 56 L CB -0.546 41.619 42.059 0.176 0.000 0.896 56 L HN 0.285 nan 8.230 nan 0.000 0.432 57 A N 0.477 123.404 122.820 0.178 0.000 1.877 57 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 57 A C 2.401 180.025 177.584 0.067 0.000 1.186 57 A CA 1.880 54.018 52.037 0.169 0.000 0.620 57 A CB -1.271 17.846 19.000 0.195 0.000 0.822 57 A HN 0.440 nan 8.150 nan 0.000 0.443 58 G N -0.515 108.311 108.800 0.044 0.000 2.421 58 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 58 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 58 G C 1.463 176.347 174.900 -0.028 0.000 1.143 58 G CA 1.070 46.183 45.100 0.021 0.000 0.784 58 G HN 0.499 nan 8.290 nan 0.000 0.541 59 L N 1.224 122.375 121.223 -0.121 0.000 2.017 59 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 59 L C 2.790 179.601 176.870 -0.098 0.000 1.073 59 L CA 2.440 57.087 54.840 -0.321 0.000 0.745 59 L CB -0.806 40.985 42.059 -0.447 0.000 0.894 59 L HN 0.141 nan 8.230 nan 0.000 0.432 60 S N -1.229 114.445 115.700 -0.044 0.000 2.383 60 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 60 S C 2.048 176.633 174.600 -0.025 0.000 1.030 60 S CA 1.458 59.648 58.200 -0.016 0.000 1.002 60 S CB -0.782 62.420 63.200 0.003 0.000 0.829 60 S HN 0.672 nan 8.310 nan 0.000 0.467 61 C N 1.444 120.733 119.300 -0.019 0.000 2.432 61 C HA 0.009 4.468 4.460 -0.000 0.000 0.277 61 C C 3.052 178.013 174.990 -0.049 0.000 1.249 61 C CA 0.525 59.522 59.018 -0.035 0.000 1.725 61 C CB -1.508 26.218 27.740 -0.024 0.000 2.028 61 C HN 0.682 nan 8.230 nan 0.000 0.477 62 A N 0.052 122.867 122.820 -0.008 0.000 1.930 62 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 62 A C 2.173 179.874 177.584 0.195 0.000 1.175 62 A CA 2.389 54.458 52.037 0.052 0.000 0.627 62 A CB -0.997 18.014 19.000 0.019 0.000 0.815 62 A HN 0.575 nan 8.150 nan 0.000 0.443 63 T N 0.294 114.960 114.554 0.187 0.000 2.708 63 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 63 T C 2.251 176.827 174.700 -0.206 0.000 1.037 63 T CA 1.587 63.706 62.100 0.031 0.000 1.146 63 T CB -0.440 68.424 68.868 -0.007 0.000 0.865 63 T HN 0.586 nan 8.240 nan 0.000 0.435 64 A N 1.034 123.671 122.820 -0.305 0.000 1.902 64 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 64 A C 2.287 179.533 177.584 -0.563 0.000 1.181 64 A CA 1.191 52.803 52.037 -0.708 0.000 0.623 64 A CB -0.796 17.820 19.000 -0.641 0.000 0.818 64 A HN 0.520 nan 8.150 nan 0.000 0.443 65 I N -0.268 120.137 120.570 -0.276 0.000 2.179 65 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 65 I C 2.920 178.964 176.117 -0.122 0.000 1.088 65 I CA 1.186 62.397 61.300 -0.148 0.000 1.357 65 I CB -0.282 37.636 38.000 -0.138 0.000 1.051 65 I HN 0.356 nan 8.210 nan 0.000 0.409 66 A N 0.371 123.132 122.820 -0.098 0.000 2.015 66 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 66 A C 2.280 179.827 177.584 -0.061 0.000 1.163 66 A CA 1.348 53.425 52.037 0.066 0.000 0.646 66 A CB -0.329 18.722 19.000 0.085 0.000 0.806 66 A HN 0.328 nan 8.150 nan 0.000 0.448 67 K N -0.458 119.808 120.400 -0.223 0.000 2.062 67 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 67 K C 2.256 178.672 176.600 -0.307 0.000 1.051 67 K CA 1.013 57.156 56.287 -0.241 0.000 0.941 67 K CB -0.202 32.131 32.500 -0.279 0.000 0.719 67 K HN 0.407 nan 8.250 nan 0.000 0.440 68 A N 0.361 122.849 122.820 -0.554 0.000 1.970 68 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 68 A C 0.415 177.437 177.584 -0.937 0.000 1.170 68 A CA 0.871 52.273 52.037 -1.059 0.000 0.645 68 A CB -0.112 17.887 19.000 -1.668 0.000 0.816 68 A HN 0.303 nan 8.150 nan 0.000 0.447 69 Y N 0.448 120.659 120.300 -0.149 0.000 2.562 69 Y HA 0.312 4.862 4.550 -0.000 0.000 0.363 69 Y C -2.582 173.387 175.900 0.115 0.000 0.991 69 Y CA -2.851 55.254 58.100 0.008 0.000 1.121 69 Y CB 0.468 38.958 38.460 0.051 0.000 1.159 69 Y HN 0.143 nan 8.280 nan 0.000 0.651 70 P HA 0.067 nan 4.420 nan 0.000 0.268 70 P C -2.170 175.173 177.300 0.072 0.000 1.205 70 P CA -1.314 61.851 63.100 0.109 0.000 0.771 70 P CB 1.277 32.992 31.700 0.024 0.000 0.858 71 P HA -0.214 nan 4.420 nan 0.000 0.217 71 P C 1.632 178.889 177.300 -0.071 0.000 1.151 71 P CA 2.232 65.223 63.100 -0.182 0.000 0.849 71 P CB -0.606 30.903 31.700 -0.317 0.000 0.787 72 T N -3.261 111.268 114.554 -0.040 0.000 2.803 72 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 72 T C 1.213 175.919 174.700 0.011 0.000 1.052 72 T CA 1.044 63.134 62.100 -0.016 0.000 1.136 72 T CB -1.110 67.751 68.868 -0.012 0.000 0.864 72 T HN 0.264 nan 8.240 nan 0.000 0.467 76 K N 1.904 122.302 120.400 -0.002 0.000 2.185 76 K HA 0.663 4.983 4.320 -0.000 0.000 0.269 76 K C -0.892 175.694 176.600 -0.023 0.000 0.987 76 K CA -0.174 56.106 56.287 -0.011 0.000 0.865 76 K CB 1.738 34.233 32.500 -0.008 0.000 1.090 76 K HN 0.166 nan 8.250 nan 0.000 0.450 77 S N 3.763 119.448 115.700 -0.025 0.000 2.480 77 S HA 0.308 4.778 4.470 -0.000 0.000 0.286 77 S C -2.160 172.422 174.600 -0.030 0.000 1.180 77 S CA -1.447 56.731 58.200 -0.036 0.000 1.075 77 S CB 0.375 63.556 63.200 -0.030 0.000 0.996 77 S HN 0.476 nan 8.310 nan 0.000 0.487 78 P HA -0.069 nan 4.420 nan 0.000 0.266 78 P C -2.771 174.507 177.300 -0.037 0.000 1.126 78 P CA -0.592 62.473 63.100 -0.058 0.000 0.751 78 P CB -0.705 30.979 31.700 -0.027 0.000 0.719 79 P HA 0.021 nan 4.420 nan 0.000 0.268 79 P C 0.106 177.480 177.300 0.123 0.000 1.204 79 P CA 0.187 63.300 63.100 0.021 0.000 0.768 79 P CB 0.395 32.099 31.700 0.007 0.000 0.842 80 T N -0.064 114.563 114.554 0.122 0.000 2.882 80 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 80 T C -0.147 174.679 174.700 0.210 0.000 0.992 80 T CA -0.652 61.547 62.100 0.165 0.000 1.076 80 T CB 0.772 69.714 68.868 0.123 0.000 0.961 80 T HN 0.181 nan 8.240 nan 0.000 0.490 81 V N 3.227 123.262 119.914 0.202 0.000 2.733 81 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 81 V C -0.892 175.166 176.094 -0.060 0.000 1.084 81 V CA -1.022 61.322 62.300 0.074 0.000 0.905 81 V CB 1.810 33.629 31.823 -0.006 0.000 1.010 81 V HN 0.986 nan 8.190 nan 0.000 0.424 82 L N 5.985 127.045 121.223 -0.272 0.000 2.287 82 L HA 0.764 5.104 4.340 -0.000 0.000 0.287 82 L C -0.644 176.046 176.870 -0.301 0.000 1.022 82 L CA 0.058 54.573 54.840 -0.543 0.000 0.814 82 L CB 1.628 43.048 42.059 -1.065 0.000 1.217 82 L HN 0.461 nan 8.230 nan 0.000 0.420 83 V N 7.034 126.798 119.914 -0.250 0.000 2.357 83 V HA 0.450 4.570 4.120 -0.000 0.000 0.284 83 V C 0.084 176.086 176.094 -0.153 0.000 1.018 83 V CA -0.385 61.802 62.300 -0.188 0.000 0.841 83 V CB 1.290 32.998 31.823 -0.192 0.000 0.991 83 V HN 0.611 nan 8.190 nan 0.000 0.437 84 I N 4.333 124.836 120.570 -0.111 0.000 2.330 84 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 84 I C -0.327 175.737 176.117 -0.087 0.000 1.001 84 I CA -0.113 61.165 61.300 -0.037 0.000 1.193 84 I CB 1.312 39.322 38.000 0.017 0.000 1.345 84 I HN 0.514 nan 8.210 nan 0.000 0.461 85 C N 5.153 124.404 119.300 -0.082 0.000 2.329 85 C HA 0.696 5.156 4.460 -0.000 0.000 0.329 85 C C 1.081 176.062 174.990 -0.016 0.000 1.275 85 C CA -0.505 58.421 59.018 -0.153 0.000 1.726 85 C CB 0.539 28.011 27.740 -0.446 0.000 2.291 85 C HN 0.943 nan 8.230 nan 0.000 0.514 86 G N 3.014 111.709 108.800 -0.175 0.000 2.543 86 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 86 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 86 G C -1.655 173.215 174.900 -0.050 0.000 1.310 86 G CA -0.572 44.305 45.100 -0.372 0.000 1.025 86 G HN 0.510 nan 8.290 nan 0.000 0.502 87 P HA 0.176 nan 4.420 nan 0.000 0.253 87 P C 0.698 177.993 177.300 -0.008 0.000 1.260 87 P CA 0.491 63.617 63.100 0.043 0.000 0.800 87 P CB 0.668 32.452 31.700 0.139 0.000 1.162 88 G N 0.051 108.890 108.800 0.065 0.000 3.257 88 G HA2 0.175 4.135 3.960 -0.000 0.000 0.205 88 G HA3 0.175 4.135 3.960 -0.000 0.000 0.205 88 G C 0.672 175.618 174.900 0.077 0.000 1.234 88 G CA -0.263 44.863 45.100 0.044 0.000 0.918 88 G HN -0.155 nan 8.290 nan 0.000 0.602 89 N N 0.460 119.257 118.700 0.161 0.000 2.244 89 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 89 N C 1.791 177.402 175.510 0.169 0.000 1.016 89 N CA 0.630 53.819 53.050 0.232 0.000 0.866 89 N CB -0.232 38.314 38.487 0.099 0.000 0.980 89 N HN 0.502 nan 8.380 nan 0.000 0.430 90 N N 0.922 119.694 118.700 0.120 0.000 2.166 90 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 90 N C 1.758 177.280 175.510 0.021 0.000 1.019 90 N CA 1.232 54.325 53.050 0.072 0.000 0.856 90 N CB -0.107 38.419 38.487 0.065 0.000 0.993 90 N HN 0.223 nan 8.380 nan 0.000 0.426 91 G N 0.070 108.877 108.800 0.010 0.000 2.440 91 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 91 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 91 G C 1.493 176.371 174.900 -0.037 0.000 1.154 91 G CA 1.085 46.144 45.100 -0.069 0.000 0.767 91 G HN 0.444 nan 8.290 nan 0.000 0.552 92 G N 0.943 109.873 108.800 0.216 0.000 2.421 92 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 92 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 92 G C 1.457 176.387 174.900 0.050 0.000 1.171 92 G CA 1.296 46.535 45.100 0.232 0.000 0.775 92 G HN 0.327 nan 8.290 nan 0.000 0.543 93 D N 0.822 121.254 120.400 0.052 0.000 2.133 93 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 93 D C 2.619 178.909 176.300 -0.016 0.000 0.997 93 D CA 1.416 55.431 54.000 0.025 0.000 0.840 93 D CB -0.857 39.969 40.800 0.043 0.000 0.947 93 D HN 0.330 nan 8.370 nan 0.000 0.452 94 G N 0.761 109.529 108.800 -0.052 0.000 2.440 94 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 94 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 94 G C 1.827 176.652 174.900 -0.124 0.000 1.154 94 G CA 0.420 45.458 45.100 -0.103 0.000 0.767 94 G HN 0.268 nan 8.290 nan 0.000 0.552 95 L N 0.095 121.239 121.223 -0.131 0.000 2.046 95 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 95 L C 2.988 179.817 176.870 -0.068 0.000 1.077 95 L CA 0.473 55.245 54.840 -0.113 0.000 0.747 95 L CB -0.509 41.502 42.059 -0.080 0.000 0.896 95 L HN 0.096 nan 8.230 nan 0.000 0.432 96 V N -0.924 118.969 119.914 -0.036 0.000 2.358 96 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 96 V C 2.657 178.771 176.094 0.033 0.000 1.047 96 V CA 1.735 64.040 62.300 0.007 0.000 1.035 96 V CB -0.368 31.483 31.823 0.047 0.000 0.658 96 V HN 0.639 nan 8.190 nan 0.000 0.452 97 C N 0.534 119.832 119.300 -0.004 0.000 2.393 97 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 97 C C 3.116 178.059 174.990 -0.079 0.000 1.215 97 C CA 1.194 60.194 59.018 -0.031 0.000 1.743 97 C CB -1.258 26.447 27.740 -0.058 0.000 2.044 97 C HN 0.595 nan 8.230 nan 0.000 0.464 98 A N 0.703 123.458 122.820 -0.108 0.000 1.883 98 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 98 A C 2.315 179.819 177.584 -0.132 0.000 1.186 98 A CA 2.170 54.128 52.037 -0.131 0.000 0.624 98 A CB -0.884 18.017 19.000 -0.165 0.000 0.822 98 A HN 0.801 nan 8.150 nan 0.000 0.444 99 R N -1.433 118.977 120.500 -0.150 0.000 2.073 99 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 99 R C 2.101 178.202 176.300 -0.332 0.000 1.134 99 R CA 1.837 57.808 56.100 -0.214 0.000 0.952 99 R CB -0.582 29.580 30.300 -0.230 0.000 0.850 99 R HN 0.673 nan 8.270 nan 0.000 0.433 100 H N 0.590 119.488 119.070 -0.286 0.000 2.389 100 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 100 H C 2.249 177.147 175.328 -0.717 0.000 1.081 100 H CA 1.648 57.347 56.048 -0.582 0.000 1.345 100 H CB -0.069 29.309 29.762 -0.641 0.000 1.393 100 H HN 0.261 nan 8.280 nan 0.000 0.520 101 L N 0.586 121.656 121.223 -0.254 0.000 2.042 101 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 101 L C 2.675 179.619 176.870 0.123 0.000 1.076 101 L CA 1.453 56.263 54.840 -0.050 0.000 0.749 101 L CB -0.274 41.709 42.059 -0.128 0.000 0.893 101 L HN 0.140 nan 8.230 nan 0.000 0.432 102 K N 0.593 120.996 120.400 0.004 0.000 2.057 102 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 102 K C 1.978 178.600 176.600 0.037 0.000 1.049 102 K CA 1.387 57.697 56.287 0.038 0.000 0.931 102 K CB -0.212 32.276 32.500 -0.019 0.000 0.714 102 K HN 0.178 nan 8.250 nan 0.000 0.440 103 L N -0.323 120.865 121.223 -0.059 0.000 2.141 103 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 103 L C 1.477 178.461 176.870 0.190 0.000 1.094 103 L CA 0.566 55.398 54.840 -0.012 0.000 0.763 103 L CB -0.311 41.671 42.059 -0.128 0.000 0.908 103 L HN 0.139 nan 8.230 nan 0.000 0.437 104 F N 0.183 120.222 119.950 0.147 0.000 2.802 104 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 104 F C 1.822 177.696 175.800 0.124 0.000 1.168 104 F CA 0.451 58.556 58.000 0.174 0.000 1.433 104 F CB -0.962 38.196 39.000 0.264 0.000 1.115 104 F HN 0.200 nan 8.300 nan 0.000 0.582 105 G N -1.392 107.548 108.800 0.234 0.000 2.163 105 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.213 105 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.213 105 G C 0.073 174.897 174.900 -0.127 0.000 0.991 105 G CA -0.506 44.606 45.100 0.020 0.000 0.653 105 G HN 0.328 nan 8.290 nan 0.000 0.518 106 Y N -0.046 120.301 120.300 0.079 0.000 2.326 106 Y HA 0.591 5.141 4.550 -0.000 0.000 0.324 106 Y C 1.073 176.990 175.900 0.030 0.000 1.291 106 Y CA -0.085 58.047 58.100 0.053 0.000 1.348 106 Y CB 0.880 39.373 38.460 0.056 0.000 1.294 106 Y HN 0.101 nan 8.280 nan 0.000 0.525 107 Q N 3.513 123.423 119.800 0.185 0.000 2.644 107 Q HA 0.351 4.691 4.340 -0.000 0.000 0.245 107 Q C -2.796 173.273 176.000 0.114 0.000 1.064 107 Q CA -2.286 53.584 55.803 0.111 0.000 0.860 107 Q CB 0.646 29.429 28.738 0.076 0.000 1.145 107 Q HN 0.285 nan 8.270 nan 0.000 0.515 108 P HA 0.215 nan 4.420 nan 0.000 0.278 108 P C -0.916 176.370 177.300 -0.024 0.000 1.238 108 P CA -0.187 62.916 63.100 0.006 0.000 0.794 108 P CB 1.567 33.234 31.700 -0.054 0.000 0.955 109 T N 2.498 117.012 114.554 -0.067 0.000 2.863 109 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 109 T C -0.009 174.542 174.700 -0.249 0.000 1.009 109 T CA -0.321 61.712 62.100 -0.111 0.000 0.989 109 T CB 0.563 69.445 68.868 0.023 0.000 1.004 109 T HN 0.176 nan 8.240 nan 0.000 0.455 110 I N 2.502 122.856 120.570 -0.359 0.000 2.493 110 I HA 0.436 4.606 4.170 -0.000 0.000 0.298 110 I C -1.283 174.756 176.117 -0.130 0.000 0.998 110 I CA -1.041 60.013 61.300 -0.410 0.000 1.137 110 I CB 1.554 39.006 38.000 -0.913 0.000 1.310 110 I HN 0.542 nan 8.210 nan 0.000 0.445 111 Y N 6.948 127.165 120.300 -0.139 0.000 2.328 111 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 111 Y C -1.552 174.448 175.900 0.167 0.000 0.958 111 Y CA -1.141 56.975 58.100 0.025 0.000 1.167 111 Y CB 0.924 39.370 38.460 -0.023 0.000 1.151 111 Y HN 0.428 nan 8.280 nan 0.000 0.470 112 Y N 10.414 130.577 120.300 -0.229 0.000 2.592 112 Y HA 0.419 4.968 4.550 -0.000 0.000 0.354 112 Y C -2.154 173.569 175.900 -0.295 0.000 1.063 112 Y CA -3.350 54.652 58.100 -0.163 0.000 1.205 112 Y CB 0.815 39.377 38.460 0.170 0.000 1.106 112 Y HN 0.463 nan 8.280 nan 0.000 0.649 113 P HA -0.052 nan 4.420 nan 0.000 0.218 113 P C -0.392 176.729 177.300 -0.300 0.000 1.152 113 P CA 1.138 63.952 63.100 -0.477 0.000 0.826 113 P CB 0.688 32.005 31.700 -0.638 0.000 0.790 114 K N 0.959 121.230 120.400 -0.214 0.000 2.535 114 K HA 0.376 4.695 4.320 -0.000 0.000 0.253 114 K C -0.105 176.292 176.600 -0.338 0.000 0.953 114 K CA -0.269 55.918 56.287 -0.168 0.000 0.863 114 K CB 2.511 35.056 32.500 0.075 0.000 1.111 114 K HN 0.124 nan 8.250 nan 0.000 0.431 115 R N 2.465 122.680 120.500 -0.475 0.000 2.437 115 R HA 0.415 4.755 4.340 -0.000 0.000 0.310 115 R C -2.367 173.753 176.300 -0.301 0.000 0.955 115 R CA -1.913 53.822 56.100 -0.609 0.000 0.851 115 R CB 0.958 30.806 30.300 -0.753 0.000 1.161 115 R HN 0.260 nan 8.270 nan 0.000 0.446 116 P HA 0.009 nan 4.420 nan 0.000 0.269 116 P C -0.531 176.739 177.300 -0.050 0.000 1.209 116 P CA -0.397 62.585 63.100 -0.196 0.000 0.776 116 P CB 0.538 32.028 31.700 -0.349 0.000 0.876 117 N N 2.612 121.302 118.700 -0.016 0.000 3.245 117 N HA 0.066 4.806 4.740 -0.000 0.000 0.296 117 N C -0.878 174.671 175.510 0.064 0.000 1.254 117 N CA -0.024 53.035 53.050 0.016 0.000 1.190 117 N CB -0.519 37.964 38.487 -0.006 0.000 1.460 117 N HN 0.223 nan 8.380 nan 0.000 0.538 118 K N 1.059 121.545 120.400 0.144 0.000 2.469 118 K HA 0.348 4.668 4.320 -0.000 0.000 0.254 118 K C -2.043 174.644 176.600 0.145 0.000 0.939 118 K CA -1.787 54.598 56.287 0.163 0.000 0.812 118 K CB 2.204 34.857 32.500 0.256 0.000 1.301 118 K HN -0.056 nan 8.250 nan 0.000 0.433 119 P HA -0.175 nan 4.420 nan 0.000 0.218 119 P C 1.398 178.684 177.300 -0.024 0.000 1.148 119 P CA 0.660 63.772 63.100 0.020 0.000 0.822 119 P CB 0.201 31.898 31.700 -0.004 0.000 0.784 120 L N -0.782 120.382 121.223 -0.099 0.000 1.997 120 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 120 L C 2.203 178.871 176.870 -0.337 0.000 1.074 120 L CA 2.107 56.762 54.840 -0.309 0.000 0.763 120 L CB -1.504 40.207 42.059 -0.580 0.000 0.890 120 L HN -0.175 nan 8.230 nan 0.000 0.434 121 F N -0.627 119.349 119.950 0.043 0.000 2.270 121 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 121 F C 2.588 178.449 175.800 0.102 0.000 1.087 121 F CA 1.285 59.345 58.000 0.100 0.000 1.365 121 F CB -1.379 37.719 39.000 0.163 0.000 1.056 121 F HN 0.237 nan 8.300 nan 0.000 0.506 122 T N -2.484 112.194 114.554 0.208 0.000 2.867 122 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 122 T C 2.336 177.072 174.700 0.060 0.000 1.057 122 T CA 1.105 63.272 62.100 0.111 0.000 1.136 122 T CB -1.077 67.827 68.868 0.060 0.000 0.874 122 T HN 0.274 nan 8.240 nan 0.000 0.466 123 G N 1.839 110.658 108.800 0.032 0.000 2.404 123 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 123 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 123 G C 1.518 176.426 174.900 0.013 0.000 1.174 123 G CA 0.660 45.762 45.100 0.003 0.000 0.780 123 G HN 0.509 nan 8.290 nan 0.000 0.537 124 L N 0.281 121.512 121.223 0.013 0.000 2.043 124 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 124 L C 2.997 179.928 176.870 0.102 0.000 1.075 124 L CA 0.699 55.559 54.840 0.033 0.000 0.752 124 L CB -0.573 41.498 42.059 0.021 0.000 0.891 124 L HN 0.104 nan 8.230 nan 0.000 0.432 125 V N -0.734 119.268 119.914 0.147 0.000 2.307 125 V HA -0.276 3.843 4.120 -0.000 0.000 0.245 125 V C 2.544 178.682 176.094 0.072 0.000 1.045 125 V CA 2.362 64.755 62.300 0.156 0.000 1.024 125 V CB -0.699 31.149 31.823 0.043 0.000 0.651 125 V HN 0.478 nan 8.190 nan 0.000 0.449 126 T N -0.442 114.127 114.554 0.026 0.000 2.720 126 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 126 T C 1.927 176.648 174.700 0.036 0.000 1.037 126 T CA 1.814 63.920 62.100 0.011 0.000 1.144 126 T CB -0.282 68.586 68.868 -0.001 0.000 0.864 126 T HN 0.555 nan 8.240 nan 0.000 0.444 127 Q N 0.026 119.846 119.800 0.034 0.000 2.061 127 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 127 Q C 2.747 178.772 176.000 0.041 0.000 0.984 127 Q CA 1.709 57.523 55.803 0.018 0.000 0.846 127 Q CB -0.575 28.157 28.738 -0.010 0.000 0.902 127 Q HN 0.529 nan 8.270 nan 0.000 0.421 128 C N 0.717 120.078 119.300 0.102 0.000 2.429 128 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 128 C C 2.570 177.680 174.990 0.201 0.000 1.262 128 C CA 0.817 59.923 59.018 0.147 0.000 1.733 128 C CB -0.922 26.964 27.740 0.242 0.000 2.010 128 C HN 0.539 nan 8.230 nan 0.000 0.483 129 Q N 0.700 120.648 119.800 0.247 0.000 2.096 129 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 129 Q C 1.038 177.095 176.000 0.094 0.000 0.982 129 Q CA 0.976 56.888 55.803 0.181 0.000 0.850 129 Q CB -0.057 28.733 28.738 0.088 0.000 0.901 129 Q HN 0.614 nan 8.270 nan 0.000 0.422 133 I N 3.321 123.923 120.570 0.055 0.000 2.352 133 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 133 I C -1.962 174.186 176.117 0.052 0.000 1.036 133 I CA -1.409 59.898 61.300 0.012 0.000 1.336 133 I CB 1.005 38.967 38.000 -0.063 0.000 1.407 133 I HN -0.280 nan 8.210 nan 0.000 0.497 134 P HA 0.206 nan 4.420 nan 0.000 0.278 134 P C -1.061 176.262 177.300 0.038 0.000 1.238 134 P CA -0.103 63.064 63.100 0.112 0.000 0.794 134 P CB 0.656 32.411 31.700 0.091 0.000 0.955 135 F N 1.236 121.232 119.950 0.077 0.000 2.420 135 F HA 0.336 4.863 4.527 -0.000 0.000 0.342 135 F C 0.859 176.733 175.800 0.123 0.000 1.113 135 F CA -0.836 57.228 58.000 0.107 0.000 1.059 135 F CB 1.107 40.174 39.000 0.111 0.000 1.128 135 F HN 0.024 nan 8.300 nan 0.000 0.475 136 L N 2.705 124.088 121.223 0.268 0.000 2.397 136 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 136 L C 1.468 178.514 176.870 0.294 0.000 1.148 136 L CA -0.044 54.923 54.840 0.211 0.000 0.825 136 L CB 0.827 42.932 42.059 0.075 0.000 1.117 136 L HN 0.904 nan 8.230 nan 0.000 0.456 137 G N 1.654 110.558 108.800 0.174 0.000 2.551 137 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 137 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 137 G C 0.342 175.339 174.900 0.163 0.000 1.137 137 G CA 0.277 45.480 45.100 0.172 0.000 0.798 137 G HN 0.779 nan 8.290 nan 0.000 0.536 141 P HA 0.090 nan 4.420 nan 0.000 0.245 141 P C -0.248 177.041 177.300 -0.018 0.000 1.206 141 P CA 0.833 63.914 63.100 -0.032 0.000 0.781 141 P CB 0.976 32.661 31.700 -0.025 0.000 0.994 142 E N 0.760 120.953 120.200 -0.013 0.000 2.222 142 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 142 E C -2.381 174.220 176.600 0.002 0.000 0.884 142 E CA -2.409 53.988 56.400 -0.005 0.000 0.764 142 E CB 1.334 31.031 29.700 -0.005 0.000 1.169 142 E HN 0.028 nan 8.360 nan 0.000 0.413 147 D N 1.261 121.691 120.400 0.050 0.000 2.123 147 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 147 D C 1.977 178.267 176.300 -0.016 0.000 0.992 147 D CA 1.683 55.698 54.000 0.025 0.000 0.833 147 D CB 0.078 40.885 40.800 0.012 0.000 0.954 147 D HN 0.505 nan 8.370 nan 0.000 0.455 148 E N -0.145 120.026 120.200 -0.048 0.000 2.152 148 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 148 E C 2.325 178.825 176.600 -0.167 0.000 0.983 148 E CA 0.285 56.634 56.400 -0.084 0.000 0.818 148 E CB 0.111 29.765 29.700 -0.076 0.000 0.758 148 E HN 0.363 nan 8.360 nan 0.000 0.467 149 L N -0.879 120.163 121.223 -0.302 0.000 2.354 149 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 149 L C 0.034 176.456 176.870 -0.747 0.000 1.091 149 L CA 0.365 54.823 54.840 -0.637 0.000 0.828 149 L CB 0.273 41.699 42.059 -1.055 0.000 0.973 149 L HN -0.010 nan 8.230 nan 0.000 0.461 150 Y N -1.134 119.152 120.300 -0.022 0.000 2.406 150 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 150 Y C 0.799 176.682 175.900 -0.029 0.000 0.975 150 Y CA -1.155 56.931 58.100 -0.024 0.000 1.056 150 Y CB 1.131 39.571 38.460 -0.032 0.000 1.210 150 Y HN -0.111 nan 8.280 nan 0.000 0.448 151 E N 1.705 121.973 120.200 0.112 0.000 2.371 151 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 151 E C -0.576 176.012 176.600 -0.020 0.000 1.012 151 E CA 0.537 56.960 56.400 0.039 0.000 0.860 151 E CB 0.543 30.267 29.700 0.039 0.000 0.811 151 E HN 0.391 nan 8.360 nan 0.000 0.502 152 L N -0.292 120.928 121.223 -0.005 0.000 2.505 152 L HA 0.350 4.690 4.340 -0.000 0.000 0.259 152 L C -1.681 175.148 176.870 -0.068 0.000 0.952 152 L CA -0.882 53.892 54.840 -0.111 0.000 0.840 152 L CB 2.303 44.238 42.059 -0.208 0.000 1.358 152 L HN -0.347 nan 8.230 nan 0.000 0.409 153 V N 4.498 124.359 119.914 -0.089 0.000 2.487 153 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 153 V C -0.580 175.457 176.094 -0.094 0.000 1.028 153 V CA -0.710 61.532 62.300 -0.097 0.000 0.860 153 V CB 1.920 33.701 31.823 -0.070 0.000 0.991 153 V HN 0.536 nan 8.190 nan 0.000 0.427 154 V N 3.604 123.450 119.914 -0.114 0.000 2.383 154 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 154 V C -0.031 176.004 176.094 -0.099 0.000 1.036 154 V CA -0.442 61.799 62.300 -0.099 0.000 0.889 154 V CB 1.591 33.347 31.823 -0.112 0.000 0.985 154 V HN 0.967 nan 8.190 nan 0.000 0.459 155 D N 4.854 125.202 120.400 -0.086 0.000 2.441 155 D HA 0.443 5.083 4.640 -0.000 0.000 0.221 155 D C 0.415 176.644 176.300 -0.118 0.000 1.156 155 D CA -0.262 53.675 54.000 -0.104 0.000 0.896 155 D CB 1.185 41.927 40.800 -0.096 0.000 1.028 155 D HN 0.616 nan 8.370 nan 0.000 0.509 156 A N 4.363 127.100 122.820 -0.138 0.000 2.965 156 A HA 0.313 4.632 4.320 -0.000 0.000 0.304 156 A C 1.219 178.675 177.584 -0.214 0.000 1.214 156 A CA -0.435 51.520 52.037 -0.137 0.000 0.977 156 A CB -0.467 18.460 19.000 -0.122 0.000 1.127 156 A HN 0.652 nan 8.150 nan 0.000 0.572 157 I N -1.123 119.254 120.570 -0.323 0.000 2.272 157 I HA 0.129 4.299 4.170 -0.000 0.000 0.235 157 I C 0.049 175.677 176.117 -0.815 0.000 1.071 157 I CA 0.926 61.819 61.300 -0.678 0.000 1.374 157 I CB -0.010 37.485 38.000 -0.842 0.000 1.121 157 I HN 0.303 nan 8.210 nan 0.000 0.420 158 F N 0.292 120.030 119.950 -0.354 0.000 2.508 158 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 158 F C 0.626 176.406 175.800 -0.033 0.000 1.090 158 F CA -1.308 56.475 58.000 -0.361 0.000 0.945 158 F CB 1.156 39.858 39.000 -0.497 0.000 1.156 158 F HN -0.120 nan 8.300 nan 0.000 0.463 159 G N 0.696 109.726 108.800 0.384 0.000 2.938 159 G HA2 0.382 4.342 3.960 -0.000 0.000 0.258 159 G HA3 0.382 4.342 3.960 -0.000 0.000 0.258 159 G C -0.046 175.011 174.900 0.262 0.000 1.356 159 G CA -0.716 44.532 45.100 0.247 0.000 1.052 159 G HN 0.606 nan 8.290 nan 0.000 0.550 160 F N -0.193 119.861 119.950 0.173 0.000 2.771 160 F HA 0.143 4.670 4.527 -0.000 0.000 0.299 160 F C 2.051 177.909 175.800 0.096 0.000 1.177 160 F CA 0.746 58.826 58.000 0.134 0.000 1.450 160 F CB -0.006 39.053 39.000 0.098 0.000 1.114 160 F HN 0.250 nan 8.300 nan 0.000 0.587 161 S N -0.637 114.881 115.700 -0.303 0.000 2.486 161 S HA 0.168 4.638 4.470 -0.000 0.000 0.220 161 S C 0.388 174.845 174.600 -0.238 0.000 1.011 161 S CA -0.463 57.548 58.200 -0.315 0.000 0.921 161 S CB -0.913 61.975 63.200 -0.520 0.000 0.785 161 S HN 0.183 nan 8.310 nan 0.000 0.517 162 F N 2.659 122.545 119.950 -0.107 0.000 2.538 162 F HA 0.379 4.906 4.527 -0.000 0.000 0.371 162 F C 1.563 177.299 175.800 -0.108 0.000 1.087 162 F CA 0.157 58.058 58.000 -0.165 0.000 1.250 162 F CB 0.821 39.627 39.000 -0.324 0.000 1.110 162 F HN 0.052 nan 8.300 nan 0.000 0.570 163 K N 1.775 122.203 120.400 0.047 0.000 2.438 163 K HA 0.382 4.701 4.320 -0.000 0.000 0.206 163 K C 0.856 177.467 176.600 0.017 0.000 1.081 163 K CA 0.341 56.647 56.287 0.031 0.000 1.053 163 K CB 1.134 33.638 32.500 0.006 0.000 0.908 163 K HN 0.958 nan 8.250 nan 0.000 0.556 164 G N 2.556 111.360 108.800 0.006 0.000 2.246 164 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.196 164 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.196 164 G C -1.439 173.437 174.900 -0.040 0.000 1.180 164 G CA -0.333 44.741 45.100 -0.043 0.000 1.291 164 G HN 0.398 nan 8.290 nan 0.000 0.508 165 D N 0.299 120.691 120.400 -0.012 0.000 8.181 165 D HA 0.104 4.744 4.640 -0.000 0.000 0.116 165 D C 0.391 176.692 176.300 0.003 0.000 1.160 165 D CA 0.781 54.782 54.000 0.001 0.000 0.871 165 D CB -0.379 40.427 40.800 0.009 0.000 1.705 165 D HN 1.075 nan 8.370 nan 0.000 0.974 166 V N 5.056 124.991 119.914 0.034 0.000 2.409 166 V HA 0.095 4.215 4.120 -0.000 0.000 0.270 166 V C 1.434 177.638 176.094 0.184 0.000 1.019 166 V CA 0.237 62.618 62.300 0.136 0.000 1.066 166 V CB -0.245 31.740 31.823 0.270 0.000 1.021 166 V HN 0.468 nan 8.190 nan 0.000 0.476 167 R N 3.258 123.890 120.500 0.219 0.000 2.607 167 R HA 0.477 4.817 4.340 -0.000 0.000 0.261 167 R C -0.240 176.199 176.300 0.231 0.000 1.051 167 R CA -0.929 55.279 56.100 0.180 0.000 1.110 167 R CB 1.063 31.450 30.300 0.145 0.000 1.158 167 R HN 0.556 nan 8.270 nan 0.000 0.543 168 E N 2.482 122.755 120.200 0.121 0.000 2.180 168 E HA 0.105 4.455 4.350 -0.000 0.000 0.283 168 E C -1.698 174.852 176.600 -0.083 0.000 1.061 168 E CA -1.424 55.005 56.400 0.050 0.000 0.861 168 E CB 1.284 31.005 29.700 0.036 0.000 1.056 168 E HN 0.428 nan 8.360 nan 0.000 0.407 169 P HA 0.174 nan 4.420 nan 0.000 0.289 169 P C 0.725 177.840 177.300 -0.309 0.000 1.303 169 P CA 0.023 62.919 63.100 -0.341 0.000 0.946 169 P CB 0.279 31.687 31.700 -0.487 0.000 1.454 170 F N -0.338 119.668 119.950 0.094 0.000 2.367 170 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 170 F C 2.620 178.487 175.800 0.111 0.000 1.094 170 F CA 0.986 59.021 58.000 0.058 0.000 1.409 170 F CB -1.299 37.713 39.000 0.019 0.000 1.064 170 F HN 0.053 nan 8.300 nan 0.000 0.528 171 H N 0.279 119.474 119.070 0.209 0.000 2.353 171 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 171 H C 2.376 177.764 175.328 0.100 0.000 1.090 171 H CA 2.091 58.232 56.048 0.154 0.000 1.327 171 H CB -0.143 29.691 29.762 0.119 0.000 1.383 171 H HN 0.148 nan 8.280 nan 0.000 0.508 172 S N -0.442 115.285 115.700 0.046 0.000 2.428 172 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 172 S C 2.227 176.801 174.600 -0.042 0.000 1.014 172 S CA 0.978 59.158 58.200 -0.034 0.000 0.957 172 S CB -0.473 62.751 63.200 0.040 0.000 0.784 172 S HN 0.492 nan 8.310 nan 0.000 0.499 173 I N 1.409 121.982 120.570 0.005 0.000 2.179 173 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 173 I C 2.400 178.521 176.117 0.007 0.000 1.088 173 I CA 1.272 62.590 61.300 0.030 0.000 1.357 173 I CB -0.380 37.684 38.000 0.107 0.000 1.051 173 I HN 0.285 nan 8.210 nan 0.000 0.409 174 L N -0.336 120.887 121.223 -0.000 0.000 2.141 174 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 174 L C 2.723 179.562 176.870 -0.051 0.000 1.094 174 L CA 1.070 55.904 54.840 -0.009 0.000 0.763 174 L CB -0.508 41.570 42.059 0.032 0.000 0.908 174 L HN 0.256 nan 8.230 nan 0.000 0.437 175 S N -0.187 115.430 115.700 -0.137 0.000 2.356 175 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 175 S C 1.993 176.565 174.600 -0.046 0.000 1.032 175 S CA 1.425 59.553 58.200 -0.120 0.000 1.005 175 S CB -0.134 62.954 63.200 -0.187 0.000 0.867 175 S HN 0.185 nan 8.310 nan 0.000 0.449 176 V N 1.889 121.782 119.914 -0.035 0.000 2.332 176 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 176 V C 2.464 178.557 176.094 -0.002 0.000 1.055 176 V CA 1.596 63.888 62.300 -0.014 0.000 1.038 176 V CB -0.770 31.044 31.823 -0.015 0.000 0.651 176 V HN 0.380 nan 8.190 nan 0.000 0.450 177 L N 1.068 122.291 121.223 -0.000 0.000 2.083 177 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 177 L C 2.703 179.586 176.870 0.023 0.000 1.083 177 L CA 2.333 57.179 54.840 0.010 0.000 0.752 177 L CB -1.042 41.022 42.059 0.009 0.000 0.899 177 L HN 0.577 nan 8.230 nan 0.000 0.433 178 S N -1.463 114.252 115.700 0.024 0.000 2.507 178 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 178 S C 1.793 176.411 174.600 0.031 0.000 0.988 178 S CA 0.726 58.950 58.200 0.039 0.000 0.944 178 S CB -0.559 62.668 63.200 0.045 0.000 0.762 178 S HN 0.380 nan 8.310 nan 0.000 0.526 179 G N 0.670 109.482 108.800 0.020 0.000 3.088 179 G HA2 0.385 4.345 3.960 -0.000 0.000 0.217 179 G HA3 0.385 4.345 3.960 -0.000 0.000 0.217 179 G C 0.290 175.202 174.900 0.020 0.000 1.159 179 G CA -0.521 44.590 45.100 0.019 0.000 0.760 179 G HN 0.448 nan 8.290 nan 0.000 0.550 180 L N 0.371 121.608 121.223 0.023 0.000 2.467 180 L HA 0.188 4.528 4.340 -0.000 0.000 0.270 180 L C 1.690 178.575 176.870 0.025 0.000 1.205 180 L CA -0.191 54.664 54.840 0.024 0.000 0.828 180 L CB 1.053 43.127 42.059 0.025 0.000 1.101 180 L HN -0.016 nan 8.230 nan 0.000 0.479 181 T N 0.574 115.142 114.554 0.023 0.000 3.031 181 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 181 T C 0.553 175.268 174.700 0.024 0.000 1.060 181 T CA 0.070 62.184 62.100 0.023 0.000 1.135 181 T CB 0.222 69.101 68.868 0.019 0.000 0.896 181 T HN 0.477 nan 8.240 nan 0.000 0.472 182 V N 1.640 121.565 119.914 0.019 0.000 2.924 182 V HA 0.401 4.520 4.120 -0.000 0.000 0.305 182 V C -2.501 173.591 176.094 -0.004 0.000 1.073 182 V CA -2.331 59.972 62.300 0.005 0.000 1.098 182 V CB -0.010 31.816 31.823 0.006 0.000 1.000 182 V HN 0.035 nan 8.190 nan 0.000 0.484 183 P HA 0.407 nan 4.420 nan 0.000 0.272 183 P C -0.641 176.635 177.300 -0.039 0.000 1.223 183 P CA -0.066 63.021 63.100 -0.022 0.000 0.784 183 P CB 0.685 32.329 31.700 -0.093 0.000 0.923 184 I N 1.108 121.696 120.570 0.030 0.000 2.412 184 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 184 I C 0.272 176.435 176.117 0.077 0.000 0.987 184 I CA -0.915 60.398 61.300 0.021 0.000 1.180 184 I CB 1.775 39.791 38.000 0.027 0.000 1.340 184 I HN 0.299 nan 8.210 nan 0.000 0.455 185 A N 4.722 127.569 122.820 0.046 0.000 2.271 185 A HA 0.676 4.996 4.320 -0.000 0.000 0.317 185 A C -0.383 177.206 177.584 0.009 0.000 1.245 185 A CA -0.374 51.715 52.037 0.085 0.000 0.857 185 A CB 0.700 19.754 19.000 0.089 0.000 1.175 185 A HN 0.629 nan 8.150 nan 0.000 0.512 186 S N 2.038 117.732 115.700 -0.010 0.000 2.508 186 S HA 0.479 4.949 4.470 -0.000 0.000 0.284 186 S C -0.021 174.542 174.600 -0.062 0.000 1.192 186 S CA -0.303 57.855 58.200 -0.071 0.000 1.070 186 S CB 0.699 63.812 63.200 -0.144 0.000 1.004 186 S HN 0.579 nan 8.310 nan 0.000 0.493 187 I N 3.153 123.693 120.570 -0.051 0.000 2.322 187 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 187 I C 0.867 176.989 176.117 0.007 0.000 1.060 187 I CA 0.314 61.604 61.300 -0.017 0.000 1.309 187 I CB 0.527 38.521 38.000 -0.010 0.000 1.415 187 I HN 0.717 nan 8.210 nan 0.000 0.492 188 D N 4.321 124.732 120.400 0.019 0.000 3.429 188 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 188 D C -0.342 175.978 176.300 0.034 0.000 1.351 188 D CA 1.818 55.855 54.000 0.062 0.000 2.227 188 D CB -0.408 40.488 40.800 0.159 0.000 1.277 188 D HN 0.427 nan 8.370 nan 0.000 0.455 189 I N -0.087 120.488 120.570 0.009 0.000 2.775 189 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 189 I C -2.584 173.433 176.117 -0.167 0.000 1.287 189 I CA -1.893 59.388 61.300 -0.031 0.000 1.029 189 I CB 2.669 40.743 38.000 0.123 0.000 1.282 189 I HN -0.232 nan 8.210 nan 0.000 0.426 190 P HA 0.183 nan 4.420 nan 0.000 0.271 190 P C -0.872 176.247 177.300 -0.302 0.000 1.226 190 P CA -0.217 62.521 63.100 -0.604 0.000 0.765 190 P CB 0.602 31.398 31.700 -1.507 0.000 0.835 191 S N 2.602 118.234 115.700 -0.113 0.000 2.549 191 S HA 0.349 4.819 4.470 -0.000 0.000 0.286 191 S C 1.605 176.338 174.600 0.221 0.000 1.314 191 S CA 0.965 59.208 58.200 0.072 0.000 1.062 191 S CB -0.246 62.902 63.200 -0.087 0.000 0.865 191 S HN 0.897 nan 8.310 nan 0.000 0.498 192 G N 1.609 110.623 108.800 0.356 0.000 2.195 192 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.246 192 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.246 192 G C -0.282 174.881 174.900 0.439 0.000 0.984 192 G CA -0.415 44.900 45.100 0.359 0.000 0.633 192 G HN 0.562 nan 8.290 nan 0.000 0.525 193 W N 1.902 123.267 121.300 0.108 0.000 2.316 193 W HA 0.580 5.239 4.660 -0.000 0.000 0.321 193 W C 0.419 176.982 176.519 0.074 0.000 1.203 193 W CA -1.604 55.788 57.345 0.080 0.000 1.214 193 W CB 0.531 30.046 29.460 0.091 0.000 1.169 193 W HN 0.096 nan 8.180 nan 0.000 0.561 194 D N 1.721 122.245 120.400 0.207 0.000 2.450 194 D HA -0.059 4.580 4.640 -0.000 0.000 0.247 194 D C 1.044 177.474 176.300 0.216 0.000 1.162 194 D CA 0.249 54.337 54.000 0.147 0.000 0.879 194 D CB 1.480 42.304 40.800 0.039 0.000 1.163 194 D HN 0.174 nan 8.370 nan 0.000 0.472 195 V N 4.178 124.220 119.914 0.214 0.000 2.828 195 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 195 V C 1.855 178.079 176.094 0.216 0.000 1.101 195 V CA 1.654 64.098 62.300 0.240 0.000 1.123 195 V CB -0.405 31.563 31.823 0.241 0.000 0.704 195 V HN 0.599 nan 8.190 nan 0.000 0.493 196 E N -1.070 119.233 120.200 0.171 0.000 2.367 196 E HA 0.047 4.397 4.350 -0.000 0.000 0.204 196 E C 1.720 178.408 176.600 0.147 0.000 0.840 196 E CA 0.006 56.505 56.400 0.164 0.000 1.051 196 E CB 0.178 29.951 29.700 0.123 0.000 1.051 196 E HN 0.290 nan 8.360 nan 0.000 0.509 197 K N 0.360 120.779 120.400 0.032 0.000 2.361 197 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 197 K C 0.576 176.851 176.600 -0.541 0.000 1.032 197 K CA 0.647 56.831 56.287 -0.172 0.000 1.048 197 K CB 0.953 33.377 32.500 -0.126 0.000 0.842 197 K HN 0.249 nan 8.250 nan 0.000 0.526 198 G N 1.400 110.043 108.800 -0.263 0.000 2.562 198 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 198 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 198 G C -0.656 173.801 174.900 -0.739 0.000 1.269 198 G CA -0.051 44.739 45.100 -0.517 0.000 0.919 198 G HN 0.323 nan 8.290 nan 0.000 0.574 199 N N 0.051 118.009 118.700 -1.235 0.000 3.570 199 N HA 0.349 5.089 4.740 -0.000 0.000 0.193 199 N C -1.680 173.429 175.510 -0.668 0.000 1.465 199 N CA -0.330 52.249 53.050 -0.785 0.000 0.791 199 N CB 1.103 39.256 38.487 -0.555 0.000 1.677 199 N HN 0.110 nan 8.380 nan 0.000 0.678 200 P HA -0.149 nan 4.420 nan 0.000 0.217 200 P C 0.919 178.139 177.300 -0.133 0.000 1.151 200 P CA 1.577 64.531 63.100 -0.242 0.000 0.849 200 P CB 0.244 31.847 31.700 -0.162 0.000 0.787 201 S N -2.584 113.050 115.700 -0.110 0.000 2.556 201 S HA 0.297 4.767 4.470 -0.000 0.000 0.216 201 S C 1.116 175.730 174.600 0.024 0.000 0.970 201 S CA -0.116 58.067 58.200 -0.028 0.000 0.912 201 S CB -0.574 62.616 63.200 -0.016 0.000 0.790 201 S HN 0.125 nan 8.310 nan 0.000 0.504 202 G N 2.002 110.820 108.800 0.030 0.000 2.525 202 G HA2 0.586 4.546 3.960 -0.000 0.000 0.287 202 G HA3 0.586 4.546 3.960 -0.000 0.000 0.287 202 G C 0.234 175.324 174.900 0.317 0.000 1.350 202 G CA -1.103 44.115 45.100 0.197 0.000 1.039 202 G HN 0.640 nan 8.290 nan 0.000 0.513 203 I N -2.752 118.049 120.570 0.384 0.000 2.993 203 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 203 I C -0.640 175.714 176.117 0.396 0.000 1.215 203 I CA -0.169 61.297 61.300 0.277 0.000 1.393 203 I CB 0.636 38.722 38.000 0.145 0.000 1.371 203 I HN 0.105 nan 8.210 nan 0.000 0.602 204 Q N 4.829 124.777 119.800 0.246 0.000 2.798 204 Q HA 0.445 4.785 4.340 -0.000 0.000 0.250 204 Q C -2.418 173.672 176.000 0.149 0.000 1.006 204 Q CA -1.642 54.314 55.803 0.254 0.000 0.759 204 Q CB 0.936 29.784 28.738 0.183 0.000 1.201 204 Q HN 0.569 nan 8.270 nan 0.000 0.486 205 P HA 0.034 nan 4.420 nan 0.000 0.269 205 P C 0.310 177.770 177.300 0.266 0.000 1.209 205 P CA -0.009 63.192 63.100 0.168 0.000 0.776 205 P CB 1.345 33.122 31.700 0.128 0.000 0.876 206 D N 0.877 121.443 120.400 0.277 0.000 2.234 206 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 206 D C 0.115 176.770 176.300 0.592 0.000 0.962 206 D CA 0.661 54.869 54.000 0.346 0.000 0.855 206 D CB 0.028 41.051 40.800 0.372 0.000 0.951 206 D HN 0.171 nan 8.370 nan 0.000 0.500 207 L N 0.663 122.221 121.223 0.558 0.000 2.362 207 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 207 L C -1.818 175.173 176.870 0.200 0.000 0.998 207 L CA -1.061 54.072 54.840 0.489 0.000 0.820 207 L CB 1.783 44.104 42.059 0.436 0.000 1.270 207 L HN -0.100 nan 8.230 nan 0.000 0.415 208 L N 5.823 126.978 121.223 -0.113 0.000 2.356 208 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 208 L C -1.268 175.571 176.870 -0.052 0.000 0.996 208 L CA -0.132 54.524 54.840 -0.307 0.000 0.822 208 L CB 1.592 43.058 42.059 -0.988 0.000 1.256 208 L HN 0.590 nan 8.230 nan 0.000 0.413 209 I N 4.025 124.594 120.570 -0.002 0.000 2.347 209 I HA 0.335 4.505 4.170 -0.000 0.000 0.283 209 I C 0.232 176.381 176.117 0.054 0.000 1.058 209 I CA 0.119 61.461 61.300 0.069 0.000 1.202 209 I CB 1.070 39.092 38.000 0.037 0.000 1.386 209 I HN 0.518 nan 8.210 nan 0.000 0.475 210 S N 6.637 122.397 115.700 0.101 0.000 2.533 210 S HA 0.439 4.909 4.470 -0.000 0.000 0.282 210 S C 0.025 174.635 174.600 0.016 0.000 1.304 210 S CA -0.342 57.895 58.200 0.063 0.000 1.063 210 S CB 0.297 63.562 63.200 0.107 0.000 0.881 210 S HN 0.354 nan 8.310 nan 0.000 0.493 211 L N 3.371 124.606 121.223 0.020 0.000 2.307 211 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 211 L C 1.117 177.962 176.870 -0.041 0.000 1.023 211 L CA -0.439 54.413 54.840 0.019 0.000 0.810 211 L CB 1.203 43.333 42.059 0.118 0.000 1.231 211 L HN 0.852 nan 8.230 nan 0.000 0.423 212 T N 0.892 115.352 114.554 -0.156 0.000 13.398 212 T HA -0.275 4.075 4.350 -0.000 0.000 0.418 212 T C 0.046 174.619 174.700 -0.210 0.000 1.446 212 T CA 1.231 63.194 62.100 -0.229 0.000 2.363 212 T CB -0.884 67.940 68.868 -0.074 0.000 2.794 212 T HN 0.973 nan 8.240 nan 0.000 0.571 213 A N 1.677 124.383 122.820 -0.191 0.000 2.594 213 A HA 0.724 5.044 4.320 -0.000 0.000 0.295 213 A C -3.285 174.160 177.584 -0.231 0.000 1.071 213 A CA -1.437 50.466 52.037 -0.222 0.000 0.685 213 A CB 1.473 20.346 19.000 -0.212 0.000 1.285 213 A HN 0.259 nan 8.150 nan 0.000 0.405 214 P HA 0.401 nan 4.420 nan 0.000 0.272 214 P C -0.640 176.537 177.300 -0.205 0.000 1.223 214 P CA -0.035 62.886 63.100 -0.298 0.000 0.784 214 P CB 0.493 31.781 31.700 -0.685 0.000 0.923 215 K N 1.688 122.074 120.400 -0.024 0.000 2.087 215 K HA 0.239 4.559 4.320 -0.000 0.000 0.255 215 K C 1.482 178.251 176.600 0.281 0.000 0.988 215 K CA -0.466 55.865 56.287 0.074 0.000 0.915 215 K CB 0.379 32.918 32.500 0.064 0.000 1.043 215 K HN 0.169 nan 8.250 nan 0.000 0.457 216 K N 0.351 120.913 120.400 0.270 0.000 2.113 216 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 216 K C 1.594 178.404 176.600 0.350 0.000 1.047 216 K CA 2.005 58.476 56.287 0.306 0.000 0.928 216 K CB -0.297 32.327 32.500 0.207 0.000 0.716 216 K HN 0.752 nan 8.250 nan 0.000 0.446 217 S N 0.761 116.678 115.700 0.362 0.000 2.419 217 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 217 S C 2.161 177.094 174.600 0.554 0.000 1.019 217 S CA 1.088 59.582 58.200 0.489 0.000 0.982 217 S CB -0.269 63.229 63.200 0.497 0.000 0.789 217 S HN 0.314 nan 8.310 nan 0.000 0.490 218 A N 2.166 125.240 122.820 0.423 0.000 2.070 218 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 218 A C 2.465 180.259 177.584 0.349 0.000 1.159 218 A CA 1.821 54.066 52.037 0.347 0.000 0.656 218 A CB -1.587 17.585 19.000 0.286 0.000 0.800 218 A HN 0.799 nan 8.150 nan 0.000 0.453 219 T N -3.245 111.420 114.554 0.186 0.000 2.977 219 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 219 T C 1.332 175.945 174.700 -0.146 0.000 1.105 219 T CA 1.543 63.563 62.100 -0.134 0.000 1.116 219 T CB -0.667 67.978 68.868 -0.372 0.000 0.878 219 T HN 0.680 nan 8.240 nan 0.000 0.509 220 H N -0.677 118.519 119.070 0.211 0.000 2.551 220 H HA 0.286 4.842 4.556 -0.000 0.000 0.271 220 H C 0.170 175.708 175.328 0.350 0.000 0.984 220 H CA -0.698 55.454 56.048 0.173 0.000 1.164 220 H CB -0.129 29.643 29.762 0.017 0.000 1.437 220 H HN 0.421 nan 8.280 nan 0.000 0.550 221 F N 3.496 123.659 119.950 0.356 0.000 2.608 221 F HA -0.035 4.492 4.527 -0.000 0.000 0.380 221 F C 1.277 177.200 175.800 0.205 0.000 1.083 221 F CA 0.301 58.479 58.000 0.297 0.000 1.266 221 F CB 0.922 39.940 39.000 0.030 0.000 1.076 221 F HN -0.091 nan 8.300 nan 0.000 0.574 222 T N 2.121 116.357 114.554 -0.530 0.000 3.084 222 T HA 0.440 4.790 4.350 -0.000 0.000 0.270 222 T C 0.715 174.990 174.700 -0.708 0.000 1.008 222 T CA 0.063 61.883 62.100 -0.466 0.000 0.900 222 T CB -0.482 68.311 68.868 -0.125 0.000 1.084 222 T HN 0.701 nan 8.240 nan 0.000 0.538 223 G N 0.887 108.747 108.800 -1.568 0.000 2.532 223 G HA2 0.469 4.428 3.960 -0.000 0.000 0.291 223 G HA3 0.469 4.428 3.960 -0.000 0.000 0.291 223 G C 0.572 175.255 174.900 -0.363 0.000 1.349 223 G CA -0.970 43.692 45.100 -0.729 0.000 1.038 223 G HN 0.241 nan 8.290 nan 0.000 0.518 224 R N -1.676 118.755 120.500 -0.115 0.000 2.173 224 R HA 0.102 4.442 4.340 -0.000 0.000 0.208 224 R C -0.427 175.691 176.300 -0.303 0.000 1.035 224 R CA 0.692 56.600 56.100 -0.319 0.000 1.004 224 R CB 0.127 30.040 30.300 -0.644 0.000 0.917 224 R HN 0.462 nan 8.270 nan 0.000 0.462 225 Y N -0.280 120.244 120.300 0.373 0.000 2.326 225 Y HA 0.322 4.872 4.550 -0.000 0.000 0.329 225 Y C -0.656 175.412 175.900 0.280 0.000 0.973 225 Y CA -0.957 57.300 58.100 0.261 0.000 1.162 225 Y CB 1.258 39.859 38.460 0.234 0.000 1.147 225 Y HN -0.034 nan 8.280 nan 0.000 0.456 226 H N 4.063 123.191 119.070 0.097 0.000 2.708 226 H HA 0.415 4.971 4.556 -0.000 0.000 0.320 226 H C -1.648 173.571 175.328 -0.181 0.000 0.991 226 H CA -0.737 55.229 56.048 -0.137 0.000 1.243 226 H CB 0.771 30.441 29.762 -0.153 0.000 1.446 226 H HN 0.723 nan 8.280 nan 0.000 0.502 227 Y N 3.696 123.994 120.300 -0.002 0.000 2.387 227 Y HA 0.184 4.734 4.550 -0.000 0.000 0.336 227 Y C -0.345 175.465 175.900 -0.149 0.000 1.067 227 Y CA -0.897 57.141 58.100 -0.103 0.000 1.114 227 Y CB 1.633 40.064 38.460 -0.049 0.000 1.208 227 Y HN 0.511 nan 8.280 nan 0.000 0.458 228 L N 2.591 123.795 121.223 -0.031 0.000 2.312 228 L HA 0.834 5.174 4.340 -0.000 0.000 0.281 228 L C 0.049 176.979 176.870 0.100 0.000 1.070 228 L CA 0.313 55.122 54.840 -0.053 0.000 0.805 228 L CB 0.751 42.692 42.059 -0.196 0.000 1.174 228 L HN 0.727 nan 8.230 nan 0.000 0.434 229 G N 1.419 110.267 108.800 0.080 0.000 2.949 229 G HA2 0.550 4.510 3.960 -0.000 0.000 0.285 229 G HA3 0.550 4.510 3.960 -0.000 0.000 0.285 229 G C -0.186 174.666 174.900 -0.080 0.000 1.395 229 G CA -0.470 44.686 45.100 0.093 0.000 0.901 229 G HN 1.288 nan 8.290 nan 0.000 0.519 230 G N -0.844 107.837 108.800 -0.198 0.000 2.545 230 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.279 230 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.279 230 G C 0.238 174.429 174.900 -1.181 0.000 1.131 230 G CA 0.363 45.065 45.100 -0.663 0.000 1.100 230 G HN 0.753 nan 8.290 nan 0.000 0.525 231 R N 0.437 120.489 120.500 -0.747 0.000 2.893 231 R HA 0.512 4.852 4.340 -0.000 0.000 0.243 231 R C 0.829 176.858 176.300 -0.453 0.000 1.481 231 R CA -0.028 55.580 56.100 -0.819 0.000 1.250 231 R CB -0.524 29.164 30.300 -1.021 0.000 1.213 231 R HN 0.835 nan 8.270 nan 0.000 0.609 232 F N -0.307 119.473 119.950 -0.283 0.000 3.087 232 F HA 0.252 4.779 4.527 -0.000 0.000 0.371 232 F C -0.716 174.907 175.800 -0.295 0.000 1.144 232 F CA -0.865 56.958 58.000 -0.295 0.000 1.030 232 F CB -0.273 38.475 39.000 -0.419 0.000 1.366 232 F HN -0.183 nan 8.300 nan 0.000 0.522 233 V N 4.416 124.241 119.914 -0.150 0.000 2.439 233 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 233 V C -1.905 174.174 176.094 -0.024 0.000 1.040 233 V CA -1.312 60.934 62.300 -0.090 0.000 1.002 233 V CB 0.278 32.005 31.823 -0.159 0.000 1.000 233 V HN -0.033 nan 8.190 nan 0.000 0.477 234 P HA 0.165 nan 4.420 nan 0.000 0.268 234 P C -1.993 175.353 177.300 0.076 0.000 1.204 234 P CA -1.175 61.990 63.100 0.109 0.000 0.768 234 P CB 0.203 32.045 31.700 0.237 0.000 0.842 235 P HA -0.276 nan 4.420 nan 0.000 0.217 235 P C 1.205 178.556 177.300 0.084 0.000 1.151 235 P CA 1.996 65.133 63.100 0.062 0.000 0.849 235 P CB -0.238 31.494 31.700 0.055 0.000 0.787 236 A N -1.271 121.630 122.820 0.134 0.000 1.933 236 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 236 A C 2.139 179.829 177.584 0.175 0.000 1.175 236 A CA 1.360 53.490 52.037 0.155 0.000 0.628 236 A CB -1.498 17.623 19.000 0.201 0.000 0.814 236 A HN 0.163 nan 8.150 nan 0.000 0.444 237 L N -0.145 121.183 121.223 0.175 0.000 2.072 237 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 237 L C 2.332 179.296 176.870 0.157 0.000 1.079 237 L CA 2.365 57.300 54.840 0.159 0.000 0.752 237 L CB -0.472 41.532 42.059 -0.092 0.000 0.906 237 L HN 0.605 nan 8.230 nan 0.000 0.436 238 E N -0.428 119.815 120.200 0.071 0.000 2.118 238 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 238 E C 2.213 178.853 176.600 0.065 0.000 0.992 238 E CA 1.571 58.001 56.400 0.050 0.000 0.804 238 E CB -0.092 29.613 29.700 0.008 0.000 0.741 238 E HN 0.491 nan 8.360 nan 0.000 0.458 239 K N 0.939 121.375 120.400 0.060 0.000 2.007 239 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 239 K C 2.314 178.924 176.600 0.017 0.000 1.047 239 K CA 1.520 57.828 56.287 0.035 0.000 0.937 239 K CB -0.141 32.377 32.500 0.030 0.000 0.718 239 K HN -0.044 nan 8.250 nan 0.000 0.438 240 K N -0.258 120.151 120.400 0.015 0.000 2.044 240 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 240 K C 1.487 177.941 176.600 -0.244 0.000 1.049 240 K CA 1.908 58.126 56.287 -0.114 0.000 0.927 240 K CB -0.220 32.208 32.500 -0.121 0.000 0.713 240 K HN 0.235 nan 8.250 nan 0.000 0.443 241 Y N 1.019 121.321 120.300 0.003 0.000 2.466 241 Y HA 0.123 4.673 4.550 -0.000 0.000 0.272 241 Y C -0.032 175.861 175.900 -0.012 0.000 1.169 241 Y CA 0.236 58.332 58.100 -0.007 0.000 1.285 241 Y CB 0.225 38.672 38.460 -0.022 0.000 1.078 241 Y HN 0.174 nan 8.280 nan 0.000 0.523 242 Q N -0.097 119.747 119.800 0.073 0.000 2.451 242 Q HA -0.256 4.084 4.340 -0.000 0.000 0.305 242 Q C 0.812 176.838 176.000 0.042 0.000 1.345 242 Q CA 0.339 56.166 55.803 0.041 0.000 0.854 242 Q CB -1.758 26.994 28.738 0.024 0.000 1.162 242 Q HN 0.600 nan 8.270 nan 0.000 0.440 243 L N -0.833 120.414 121.223 0.039 0.000 2.217 243 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 243 L C 0.639 177.485 176.870 -0.040 0.000 1.107 243 L CA 0.989 55.826 54.840 -0.006 0.000 0.783 243 L CB -0.302 41.737 42.059 -0.033 0.000 0.919 243 L HN 0.513 nan 8.230 nan 0.000 0.442 244 N N 0.600 119.279 118.700 -0.035 0.000 2.686 244 N HA -0.182 4.558 4.740 -0.000 0.000 0.261 244 N C -0.436 175.009 175.510 -0.109 0.000 1.001 244 N CA 0.193 53.209 53.050 -0.057 0.000 0.764 244 N CB -1.139 37.325 38.487 -0.037 0.000 0.898 244 N HN 0.218 nan 8.380 nan 0.000 0.544 245 L N 0.351 121.498 121.223 -0.126 0.000 2.483 245 L HA 0.175 4.515 4.340 -0.000 0.000 0.276 245 L C -1.083 175.615 176.870 -0.286 0.000 1.213 245 L CA -1.180 53.540 54.840 -0.200 0.000 0.843 245 L CB -0.075 41.900 42.059 -0.140 0.000 1.107 245 L HN 0.162 nan 8.230 nan 0.000 0.487 246 P HA 0.082 nan 4.420 nan 0.000 0.274 246 P C -0.872 176.059 177.300 -0.615 0.000 1.246 246 P CA -0.524 62.148 63.100 -0.714 0.000 0.795 246 P CB 0.636 31.447 31.700 -1.481 0.000 1.006 247 S N 0.888 116.326 115.700 -0.436 0.000 2.430 247 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 247 S C -0.139 174.382 174.600 -0.131 0.000 1.186 247 S CA -0.099 57.990 58.200 -0.184 0.000 1.060 247 S CB -0.921 62.239 63.200 -0.066 0.000 0.966 247 S HN 0.220 nan 8.310 nan 0.000 0.501 248 Y N 4.512 124.759 120.300 -0.087 0.000 2.610 248 Y HA 0.161 4.711 4.550 -0.000 0.000 0.332 248 Y C -1.365 174.575 175.900 0.067 0.000 1.201 248 Y CA -1.403 56.726 58.100 0.047 0.000 1.465 248 Y CB 0.075 38.533 38.460 -0.004 0.000 1.283 248 Y HN 0.436 nan 8.280 nan 0.000 0.563 249 P HA 0.018 nan 4.420 nan 0.000 0.279 249 P C -0.012 177.354 177.300 0.110 0.000 1.239 249 P CA -0.089 63.098 63.100 0.144 0.000 0.789 249 P CB 1.163 32.929 31.700 0.109 0.000 0.933 250 D N 2.448 122.891 120.400 0.072 0.000 3.793 250 D HA -0.298 4.342 4.640 -0.000 0.000 0.154 250 D C 0.400 176.725 176.300 0.043 0.000 0.841 250 D CA 2.402 56.430 54.000 0.047 0.000 0.960 250 D CB -1.987 38.833 40.800 0.033 0.000 0.443 250 D HN 0.475 nan 8.370 nan 0.000 0.401 251 T N -2.581 111.990 114.554 0.029 0.000 3.186 251 T HA 0.201 4.551 4.350 -0.000 0.000 0.257 251 T C 0.489 175.193 174.700 0.007 0.000 1.029 251 T CA -0.414 61.692 62.100 0.011 0.000 0.916 251 T CB 0.286 69.158 68.868 0.005 0.000 1.041 251 T HN 0.336 nan 8.240 nan 0.000 0.562 252 E N 1.264 121.491 120.200 0.045 0.000 2.383 252 E HA 0.145 4.495 4.350 -0.000 0.000 0.264 252 E C 1.037 177.663 176.600 0.042 0.000 1.050 252 E CA -0.146 56.290 56.400 0.060 0.000 0.896 252 E CB 1.209 30.980 29.700 0.118 0.000 0.982 252 E HN 0.580 nan 8.360 nan 0.000 0.424 253 C N 0.723 120.030 119.300 0.012 0.000 2.754 253 C HA 0.407 4.867 4.460 -0.000 0.000 0.276 253 C C 0.740 175.804 174.990 0.124 0.000 1.264 253 C CA -0.584 58.391 59.018 -0.072 0.000 1.700 253 C CB -1.333 26.356 27.740 -0.085 0.000 1.885 253 C HN 0.380 nan 8.230 nan 0.000 0.607 254 V N -2.771 117.318 119.914 0.292 0.000 3.102 254 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 254 V C -1.331 174.992 176.094 0.383 0.000 1.135 254 V CA -0.909 61.621 62.300 0.384 0.000 1.022 254 V CB 1.914 33.846 31.823 0.182 0.000 1.056 254 V HN 0.341 nan 8.190 nan 0.000 0.436 255 Y N 1.525 121.841 120.300 0.026 0.000 2.386 255 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 255 Y C -0.120 175.655 175.900 -0.209 0.000 1.002 255 Y CA -0.836 57.149 58.100 -0.192 0.000 1.068 255 Y CB 1.900 39.998 38.460 -0.603 0.000 1.203 255 Y HN 0.961 nan 8.280 nan 0.000 0.443 256 R N 6.502 126.537 120.500 -0.775 0.000 2.242 256 R HA 0.405 4.745 4.340 -0.000 0.000 0.334 256 R C -1.399 174.432 176.300 -0.782 0.000 1.071 256 R CA -0.186 55.335 56.100 -0.965 0.000 0.922 256 R CB 0.102 29.863 30.300 -0.899 0.000 1.023 256 R HN 0.807 nan 8.270 nan 0.000 0.458 257 L N 5.909 126.852 121.223 -0.467 0.000 2.315 257 L HA 0.168 4.507 4.340 -0.000 0.000 0.283 257 L C 0.380 177.163 176.870 -0.145 0.000 1.089 257 L CA 0.021 54.733 54.840 -0.212 0.000 0.833 257 L CB 0.797 42.672 42.059 -0.306 0.000 1.170 257 L HN 0.627 nan 8.230 nan 0.000 0.442 258 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 258 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 258 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 258 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481