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 2e2y_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKWDRFKHL DATA SEQUENCE KTEAEMKASE DLKKDGVTIL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 1 V N 2.839 122.743 119.914 -0.016 0.000 2.623 1 V HA 0.539 4.663 4.120 0.007 0.000 0.304 1 V C -0.671 175.396 176.094 -0.045 0.000 1.054 1 V CA -0.611 61.689 62.300 0.001 0.000 0.882 1 V CB 1.958 33.789 31.823 0.015 0.000 1.002 1 V HN 0.826 nan 8.190 nan 0.000 0.424 2 L N 3.621 124.792 121.223 -0.088 0.000 2.395 2 L HA 0.505 4.850 4.340 0.007 0.000 0.269 2 L C 0.989 177.785 176.870 -0.124 0.000 1.133 2 L CA 0.725 55.381 54.840 -0.307 0.000 0.812 2 L CB 1.520 42.962 42.059 -1.028 0.000 1.125 2 L HN 0.912 nan 8.230 nan 0.000 0.452 3 S N 0.386 116.005 115.700 -0.135 0.000 2.614 3 S HA 0.152 4.627 4.470 0.007 0.000 0.265 3 S C 0.959 175.613 174.600 0.090 0.000 1.303 3 S CA -0.293 57.905 58.200 -0.004 0.000 1.000 3 S CB 0.965 64.150 63.200 -0.025 0.000 0.935 3 S HN 0.637 nan 8.310 nan 0.000 0.551 4 E N 1.819 122.124 120.200 0.175 0.000 2.085 4 E HA -0.046 4.308 4.350 0.007 0.000 0.194 4 E C 2.027 178.724 176.600 0.163 0.000 0.994 4 E CA 1.940 58.483 56.400 0.239 0.000 0.801 4 E CB -1.178 28.617 29.700 0.157 0.000 0.743 4 E HN 0.857 nan 8.360 nan 0.000 0.453 5 G N 0.220 109.062 108.800 0.070 0.000 2.440 5 G HA2 -0.317 3.647 3.960 0.007 0.000 0.218 5 G HA3 -0.317 3.647 3.960 0.007 0.000 0.218 5 G C 1.444 176.347 174.900 0.005 0.000 1.154 5 G CA 0.960 46.077 45.100 0.028 0.000 0.767 5 G HN 0.388 nan 8.290 nan 0.000 0.552 6 E N -0.331 119.834 120.200 -0.059 0.000 2.051 6 E HA -0.146 4.208 4.350 0.007 0.000 0.192 6 E C 2.228 178.759 176.600 -0.116 0.000 0.991 6 E CA 0.931 57.239 56.400 -0.154 0.000 0.799 6 E CB -0.245 29.277 29.700 -0.298 0.000 0.748 6 E HN 0.719 nan 8.360 nan 0.000 0.449 7 W N 1.287 122.602 121.300 0.025 0.000 2.342 7 W HA -0.203 4.461 4.660 0.008 0.000 0.297 7 W C 2.560 179.121 176.519 0.069 0.000 1.213 7 W CA 0.337 57.705 57.345 0.037 0.000 1.251 7 W CB -0.015 29.463 29.460 0.030 0.000 1.136 7 W HN 0.083 nan 8.180 nan 0.000 0.526 8 Q N 0.216 120.188 119.800 0.286 0.000 2.119 8 Q HA -0.138 4.207 4.340 0.007 0.000 0.201 8 Q C 2.219 178.355 176.000 0.226 0.000 0.972 8 Q CA 1.290 57.245 55.803 0.253 0.000 0.847 8 Q CB -0.933 27.891 28.738 0.142 0.000 0.903 8 Q HN 0.462 nan 8.270 nan 0.000 0.433 9 L N -0.327 120.964 121.223 0.112 0.000 2.083 9 L HA -0.155 4.189 4.340 0.007 0.000 0.209 9 L C 2.411 179.397 176.870 0.195 0.000 1.083 9 L CA 0.680 55.576 54.840 0.093 0.000 0.752 9 L CB -0.506 41.559 42.059 0.009 0.000 0.899 9 L HN 0.019 nan 8.230 nan 0.000 0.433 10 V N 0.126 120.162 119.914 0.203 0.000 2.307 10 V HA -0.272 3.853 4.120 0.007 0.000 0.245 10 V C 2.309 178.594 176.094 0.319 0.000 1.045 10 V CA 1.642 64.100 62.300 0.262 0.000 1.024 10 V CB -0.319 31.651 31.823 0.245 0.000 0.651 10 V HN 0.353 nan 8.190 nan 0.000 0.449 11 L N -1.149 120.262 121.223 0.313 0.000 2.217 11 L HA -0.110 4.234 4.340 0.007 0.000 0.211 11 L C 2.491 179.496 176.870 0.225 0.000 1.107 11 L CA 1.166 56.166 54.840 0.266 0.000 0.783 11 L CB -0.723 41.459 42.059 0.205 0.000 0.919 11 L HN 0.457 nan 8.230 nan 0.000 0.442 12 H N -1.337 117.820 119.070 0.145 0.000 2.395 12 H HA -0.098 4.462 4.556 0.007 0.000 0.299 12 H C 2.327 177.695 175.328 0.067 0.000 1.070 12 H CA 1.514 57.618 56.048 0.094 0.000 1.356 12 H CB 0.430 30.238 29.762 0.076 0.000 1.401 12 H HN 0.146 nan 8.280 nan 0.000 0.524 13 V N 0.592 120.641 119.914 0.226 0.000 2.548 13 V HA -0.180 3.944 4.120 0.007 0.000 0.249 13 V C 2.065 178.141 176.094 -0.029 0.000 1.055 13 V CA 1.041 63.391 62.300 0.084 0.000 1.065 13 V CB -0.469 31.498 31.823 0.240 0.000 0.681 13 V HN 0.543 nan 8.190 nan 0.000 0.462 14 W N 0.370 121.635 121.300 -0.058 0.000 2.374 14 W HA -0.175 4.489 4.660 0.007 0.000 0.288 14 W C 2.348 178.775 176.519 -0.154 0.000 1.218 14 W CA 1.544 58.825 57.345 -0.105 0.000 1.245 14 W CB -0.248 29.188 29.460 -0.039 0.000 1.126 14 W HN 0.426 nan 8.180 nan 0.000 0.545 15 A N 0.658 123.470 122.820 -0.013 0.000 1.978 15 A HA -0.231 4.093 4.320 0.007 0.000 0.220 15 A C 1.967 179.424 177.584 -0.212 0.000 1.170 15 A CA 1.674 53.647 52.037 -0.106 0.000 0.636 15 A CB -0.514 18.416 19.000 -0.118 0.000 0.810 15 A HN 0.083 nan 8.150 nan 0.000 0.448 16 K N -0.394 119.820 120.400 -0.310 0.000 2.076 16 K HA 0.032 4.356 4.320 0.007 0.000 0.204 16 K C 1.955 178.245 176.600 -0.516 0.000 1.051 16 K CA 1.115 57.166 56.287 -0.395 0.000 0.949 16 K CB -1.144 30.954 32.500 -0.670 0.000 0.726 16 K HN 0.325 nan 8.250 nan 0.000 0.443 17 V N 2.340 121.756 119.914 -0.831 0.000 2.324 17 V HA -0.247 3.877 4.120 0.007 0.000 0.250 17 V C 1.941 177.530 176.094 -0.841 0.000 1.060 17 V CA 1.881 63.397 62.300 -1.306 0.000 1.042 17 V CB -0.527 30.350 31.823 -1.577 0.000 0.650 17 V HN 0.403 nan 8.190 nan 0.000 0.450 18 E N -0.149 119.720 120.200 -0.552 0.000 2.478 18 E HA -0.023 4.332 4.350 0.007 0.000 0.198 18 E C 2.180 178.680 176.600 -0.165 0.000 1.046 18 E CA 0.700 56.925 56.400 -0.291 0.000 0.870 18 E CB -0.215 29.386 29.700 -0.166 0.000 0.818 18 E HN 0.639 nan 8.360 nan 0.000 0.527 19 A N 1.570 124.298 122.820 -0.153 0.000 2.019 19 A HA -0.161 4.164 4.320 0.007 0.000 0.219 19 A C 1.093 178.669 177.584 -0.014 0.000 1.164 19 A CA 1.418 53.424 52.037 -0.052 0.000 0.644 19 A CB 0.206 19.202 19.000 -0.006 0.000 0.805 19 A HN 0.170 nan 8.150 nan 0.000 0.449 20 D N -2.076 118.322 120.400 -0.003 0.000 3.036 20 D HA 0.130 4.775 4.640 0.007 0.000 0.244 20 D C 0.373 176.731 176.300 0.097 0.000 1.337 20 D CA 0.091 54.128 54.000 0.061 0.000 0.829 20 D CB 0.091 40.950 40.800 0.100 0.000 1.478 20 D HN -0.088 nan 8.370 nan 0.000 0.570 21 V N 2.254 122.153 119.914 -0.025 0.000 2.407 21 V HA -0.145 3.980 4.120 0.007 0.000 0.248 21 V C 2.190 178.296 176.094 0.020 0.000 1.055 21 V CA 2.730 64.996 62.300 -0.057 0.000 1.049 21 V CB -0.345 31.434 31.823 -0.074 0.000 0.662 21 V HN 0.545 nan 8.190 nan 0.000 0.455 22 A N 0.038 122.871 122.820 0.021 0.000 1.883 22 A HA -0.104 4.220 4.320 0.007 0.000 0.217 22 A C 2.385 179.967 177.584 -0.003 0.000 1.186 22 A CA 2.112 54.155 52.037 0.010 0.000 0.624 22 A CB -1.481 17.521 19.000 0.004 0.000 0.822 22 A HN 0.654 nan 8.150 nan 0.000 0.444 23 G N -1.482 107.319 108.800 0.002 0.000 2.418 23 G HA2 -0.203 3.761 3.960 0.007 0.000 0.217 23 G HA3 -0.203 3.761 3.960 0.007 0.000 0.217 23 G C 1.371 176.202 174.900 -0.114 0.000 1.158 23 G CA 1.283 46.342 45.100 -0.068 0.000 0.771 23 G HN 0.692 nan 8.290 nan 0.000 0.545 24 H N 0.170 119.175 119.070 -0.108 0.000 2.353 24 H HA 0.037 4.597 4.556 0.007 0.000 0.300 24 H C 2.820 178.078 175.328 -0.117 0.000 1.090 24 H CA 1.341 57.312 56.048 -0.127 0.000 1.327 24 H CB -0.347 29.305 29.762 -0.182 0.000 1.383 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 G N 0.093 108.905 108.800 0.021 0.000 2.418 25 G HA2 -0.268 3.696 3.960 0.007 0.000 0.217 25 G HA3 -0.268 3.696 3.960 0.007 0.000 0.217 25 G C 1.467 176.311 174.900 -0.093 0.000 1.158 25 G CA 0.663 45.748 45.100 -0.026 0.000 0.771 25 G HN 0.402 nan 8.290 nan 0.000 0.545 26 Q N 0.062 119.802 119.800 -0.100 0.000 2.050 26 Q HA -0.113 4.231 4.340 0.007 0.000 0.202 26 Q C 2.283 178.190 176.000 -0.155 0.000 0.980 26 Q CA 1.469 57.188 55.803 -0.141 0.000 0.840 26 Q CB -0.128 28.539 28.738 -0.118 0.000 0.898 26 Q HN 0.313 nan 8.270 nan 0.000 0.424 27 D N 0.485 120.804 120.400 -0.134 0.000 2.117 27 D HA -0.131 4.513 4.640 0.007 0.000 0.197 27 D C 1.809 178.037 176.300 -0.120 0.000 0.987 27 D CA 0.990 54.914 54.000 -0.127 0.000 0.829 27 D CB -0.135 40.583 40.800 -0.137 0.000 0.961 27 D HN 0.225 nan 8.370 nan 0.000 0.460 28 I N 0.290 120.795 120.570 -0.109 0.000 2.202 28 I HA -0.216 3.958 4.170 0.007 0.000 0.242 28 I C 2.376 178.362 176.117 -0.218 0.000 1.091 28 I CA 0.659 61.899 61.300 -0.100 0.000 1.368 28 I CB -0.090 37.886 38.000 -0.039 0.000 1.058 28 I HN -0.015 nan 8.210 nan 0.000 0.410 29 L N 0.240 121.269 121.223 -0.323 0.000 2.083 29 L HA -0.211 4.133 4.340 0.007 0.000 0.209 29 L C 2.509 178.937 176.870 -0.735 0.000 1.083 29 L CA 1.416 55.852 54.840 -0.673 0.000 0.752 29 L CB -0.411 41.220 42.059 -0.714 0.000 0.899 29 L HN 0.233 nan 8.230 nan 0.000 0.433 30 I N -0.415 119.931 120.570 -0.373 0.000 2.226 30 I HA -0.298 3.876 4.170 0.007 0.000 0.245 30 I C 2.803 178.813 176.117 -0.178 0.000 1.100 30 I CA 0.988 62.164 61.300 -0.207 0.000 1.374 30 I CB -0.232 37.685 38.000 -0.138 0.000 1.057 30 I HN 0.222 nan 8.210 nan 0.000 0.413 31 R N 1.342 121.732 120.500 -0.184 0.000 2.081 31 R HA -0.200 4.145 4.340 0.007 0.000 0.235 31 R C 2.148 178.352 176.300 -0.160 0.000 1.131 31 R CA 1.611 57.613 56.100 -0.163 0.000 0.960 31 R CB -0.828 29.394 30.300 -0.131 0.000 0.856 31 R HN 0.249 nan 8.270 nan 0.000 0.436 32 L N -0.326 120.777 121.223 -0.199 0.000 1.989 32 L HA -0.087 4.257 4.340 0.007 0.000 0.211 32 L C 1.822 178.680 176.870 -0.021 0.000 1.071 32 L CA 1.851 56.615 54.840 -0.127 0.000 0.749 32 L CB -0.698 41.203 42.059 -0.263 0.000 0.890 32 L HN 0.159 nan 8.230 nan 0.000 0.431 33 F N -0.132 119.765 119.950 -0.088 0.000 2.234 33 F HA -0.081 4.450 4.527 0.006 0.000 0.299 33 F C 2.327 178.054 175.800 -0.123 0.000 1.087 33 F CA 0.773 58.710 58.000 -0.106 0.000 1.340 33 F CB -0.930 37.977 39.000 -0.154 0.000 1.031 33 F HN 0.102 nan 8.300 nan 0.000 0.500 34 K N -0.194 120.225 120.400 0.031 0.000 2.076 34 K HA 0.050 4.374 4.320 0.007 0.000 0.204 34 K C 2.164 178.670 176.600 -0.156 0.000 1.051 34 K CA 0.975 57.225 56.287 -0.062 0.000 0.949 34 K CB -0.812 31.637 32.500 -0.085 0.000 0.726 34 K HN 0.114 nan 8.250 nan 0.000 0.443 35 S N 0.285 115.839 115.700 -0.243 0.000 2.406 35 S HA -0.047 4.427 4.470 0.007 0.000 0.228 35 S C 0.466 174.571 174.600 -0.824 0.000 1.020 35 S CA 0.704 58.598 58.200 -0.509 0.000 0.965 35 S CB -0.057 62.810 63.200 -0.555 0.000 0.798 35 S HN 0.313 nan 8.310 nan 0.000 0.488 36 H N -0.367 118.566 119.070 -0.230 0.000 2.429 36 H HA 0.247 4.807 4.556 0.007 0.000 0.231 36 H C -2.446 172.811 175.328 -0.117 0.000 1.416 36 H CA -1.590 54.278 56.048 -0.300 0.000 1.443 36 H CB 0.800 30.183 29.762 -0.632 0.000 1.591 36 H HN 0.143 nan 8.280 nan 0.000 0.507 37 P HA -0.204 nan 4.420 nan 0.000 0.221 37 P C 1.800 179.121 177.300 0.035 0.000 1.145 37 P CA 1.127 64.236 63.100 0.015 0.000 0.795 37 P CB 0.400 32.090 31.700 -0.017 0.000 0.775 38 E N 0.032 120.265 120.200 0.055 0.000 2.209 38 E HA -0.199 4.155 4.350 0.007 0.000 0.196 38 E C 1.454 178.104 176.600 0.082 0.000 0.993 38 E CA 2.144 58.604 56.400 0.100 0.000 0.819 38 E CB -1.692 28.117 29.700 0.182 0.000 0.745 38 E HN 0.326 nan 8.360 nan 0.000 0.477 39 T N -0.280 114.257 114.554 -0.028 0.000 2.833 39 T HA -0.120 4.234 4.350 0.007 0.000 0.269 39 T C 1.963 176.849 174.700 0.309 0.000 1.054 39 T CA 0.931 63.031 62.100 -0.000 0.000 1.135 39 T CB -0.383 68.522 68.868 0.061 0.000 0.869 39 T HN 0.093 nan 8.240 nan 0.000 0.466 40 L N 1.785 123.067 121.223 0.099 0.000 2.187 40 L HA 0.020 4.364 4.340 0.007 0.000 0.213 40 L C 2.335 179.246 176.870 0.069 0.000 1.100 40 L CA 1.538 56.246 54.840 -0.218 0.000 0.765 40 L CB -0.881 40.910 42.059 -0.446 0.000 0.904 40 L HN 0.374 nan 8.230 nan 0.000 0.437 41 E N -1.090 119.190 120.200 0.132 0.000 2.268 41 E HA -0.176 4.179 4.350 0.007 0.000 0.195 41 E C 1.657 178.367 176.600 0.183 0.000 0.995 41 E CA 0.500 56.989 56.400 0.147 0.000 0.836 41 E CB 0.036 29.822 29.700 0.142 0.000 0.763 41 E HN 0.341 nan 8.360 nan 0.000 0.491 42 K N -0.314 120.242 120.400 0.259 0.000 2.365 42 K HA -0.030 4.294 4.320 0.007 0.000 0.197 42 K C -0.253 176.346 176.600 -0.001 0.000 1.042 42 K CA 0.390 56.759 56.287 0.137 0.000 0.987 42 K CB 0.107 32.705 32.500 0.163 0.000 0.779 42 K HN 0.129 nan 8.250 nan 0.000 0.484 43 W N 1.608 122.948 121.300 0.066 0.000 2.283 43 W HA 0.176 4.840 4.660 0.007 0.000 0.317 43 W C 0.404 176.880 176.519 -0.071 0.000 1.042 43 W CA -0.796 56.552 57.345 0.005 0.000 1.348 43 W CB 0.788 30.346 29.460 0.163 0.000 1.216 43 W HN 0.002 nan 8.180 nan 0.000 0.404 44 D N 1.346 121.782 120.400 0.060 0.000 2.269 44 D HA -0.119 4.526 4.640 0.007 0.000 0.208 44 D C 2.522 178.808 176.300 -0.022 0.000 0.963 44 D CA 1.134 55.148 54.000 0.022 0.000 0.864 44 D CB 0.369 41.163 40.800 -0.008 0.000 0.936 44 D HN 0.393 nan 8.370 nan 0.000 0.505 45 R N 0.034 120.434 120.500 -0.167 0.000 2.189 45 R HA 0.062 4.407 4.340 0.007 0.000 0.218 45 R C 1.517 177.706 176.300 -0.185 0.000 1.074 45 R CA 0.941 56.851 56.100 -0.316 0.000 0.991 45 R CB -1.308 28.609 30.300 -0.638 0.000 0.883 45 R HN 0.350 nan 8.270 nan 0.000 0.457 46 F N 0.458 120.530 119.950 0.203 0.000 2.728 46 F HA 0.137 4.668 4.527 0.007 0.000 0.314 46 F C 2.020 177.743 175.800 -0.129 0.000 1.094 46 F CA -0.015 57.970 58.000 -0.024 0.000 1.217 46 F CB 0.817 39.674 39.000 -0.238 0.000 1.056 46 F HN 0.175 nan 8.300 nan 0.000 0.577 47 K N 1.117 121.615 120.400 0.162 0.000 2.360 47 K HA -0.214 4.110 4.320 0.007 0.000 0.201 47 K C 1.540 178.172 176.600 0.053 0.000 1.046 47 K CA 1.857 58.186 56.287 0.069 0.000 0.940 47 K CB -0.750 31.809 32.500 0.099 0.000 0.748 47 K HN 0.458 nan 8.250 nan 0.000 0.465 48 H N 0.935 120.014 119.070 0.014 0.000 2.544 48 H HA 0.165 4.725 4.556 0.007 0.000 0.269 48 H C 0.490 175.817 175.328 -0.002 0.000 0.970 48 H CA -0.323 55.729 56.048 0.008 0.000 1.219 48 H CB -0.406 29.366 29.762 0.017 0.000 1.421 48 H HN 0.074 nan 8.280 nan 0.000 0.555 49 L N 2.105 122.983 121.223 -0.575 0.000 2.513 49 L HA 0.022 4.366 4.340 0.007 0.000 0.272 49 L C 1.170 177.914 176.870 -0.210 0.000 1.187 49 L CA 0.265 54.847 54.840 -0.430 0.000 0.895 49 L CB 0.803 42.629 42.059 -0.387 0.000 1.147 49 L HN 0.176 nan 8.230 nan 0.000 0.483 50 K N 0.864 121.182 120.400 -0.136 0.000 2.335 50 K HA 0.100 4.425 4.320 0.007 0.000 0.195 50 K C 0.434 176.992 176.600 -0.071 0.000 1.058 50 K CA 0.436 56.675 56.287 -0.079 0.000 0.988 50 K CB 0.618 33.093 32.500 -0.042 0.000 0.880 50 K HN 0.808 nan 8.250 nan 0.000 0.513 51 T N -2.793 111.715 114.554 -0.077 0.000 2.883 51 T HA 0.190 4.544 4.350 0.007 0.000 0.296 51 T C 0.674 175.334 174.700 -0.067 0.000 1.117 51 T CA -0.904 61.159 62.100 -0.061 0.000 1.006 51 T CB 2.331 71.171 68.868 -0.047 0.000 1.191 51 T HN 0.060 nan 8.240 nan 0.000 0.508 52 E N 0.688 120.854 120.200 -0.057 0.000 2.118 52 E HA -0.140 4.214 4.350 0.007 0.000 0.195 52 E C 2.214 178.776 176.600 -0.063 0.000 0.992 52 E CA 1.461 57.825 56.400 -0.059 0.000 0.804 52 E CB -0.514 29.152 29.700 -0.055 0.000 0.741 52 E HN 0.764 nan 8.360 nan 0.000 0.458 53 A N 1.118 123.906 122.820 -0.053 0.000 1.908 53 A HA -0.256 4.068 4.320 0.007 0.000 0.218 53 A C 1.965 179.518 177.584 -0.052 0.000 1.181 53 A CA 1.815 53.823 52.037 -0.048 0.000 0.627 53 A CB -0.573 18.405 19.000 -0.037 0.000 0.818 53 A HN 0.371 nan 8.150 nan 0.000 0.445 54 E N -0.786 119.379 120.200 -0.057 0.000 2.077 54 E HA -0.184 4.170 4.350 0.007 0.000 0.193 54 E C 2.111 178.658 176.600 -0.089 0.000 0.989 54 E CA 1.451 57.813 56.400 -0.063 0.000 0.800 54 E CB -0.271 29.384 29.700 -0.076 0.000 0.746 54 E HN 0.682 nan 8.360 nan 0.000 0.452 55 M N 0.536 120.070 119.600 -0.110 0.000 2.117 55 M HA -0.186 4.298 4.480 0.007 0.000 0.262 55 M C 2.135 178.357 176.300 -0.131 0.000 1.065 55 M CA 1.521 56.734 55.300 -0.144 0.000 1.114 55 M CB -0.148 32.386 32.600 -0.111 0.000 1.361 55 M HN -0.080 nan 8.290 nan 0.000 0.408 56 K N 0.116 120.458 120.400 -0.097 0.000 2.211 56 K HA -0.049 4.276 4.320 0.007 0.000 0.203 56 K C 1.839 178.399 176.600 -0.067 0.000 1.050 56 K CA 1.275 57.512 56.287 -0.085 0.000 0.945 56 K CB -0.145 32.313 32.500 -0.070 0.000 0.732 56 K HN 0.301 nan 8.250 nan 0.000 0.451 57 A N 0.677 123.464 122.820 -0.055 0.000 2.169 57 A HA 0.015 4.340 4.320 0.007 0.000 0.212 57 A C 0.990 178.562 177.584 -0.019 0.000 1.153 57 A CA 0.099 52.117 52.037 -0.031 0.000 0.756 57 A CB 0.149 19.137 19.000 -0.019 0.000 0.813 57 A HN 0.125 nan 8.150 nan 0.000 0.471 58 S N 0.113 115.790 115.700 -0.039 0.000 2.422 58 S HA 0.214 4.689 4.470 0.007 0.000 0.283 58 S C 0.951 175.553 174.600 0.004 0.000 1.163 58 S CA -0.163 58.033 58.200 -0.007 0.000 1.054 58 S CB 0.719 63.883 63.200 -0.060 0.000 0.967 58 S HN 0.456 nan 8.310 nan 0.000 0.499 59 E N 3.978 124.206 120.200 0.047 0.000 2.106 59 E HA -0.123 4.232 4.350 0.007 0.000 0.192 59 E C 1.011 177.668 176.600 0.095 0.000 0.984 59 E CA 1.759 58.191 56.400 0.053 0.000 0.806 59 E CB -0.014 29.720 29.700 0.056 0.000 0.750 59 E HN 0.738 nan 8.360 nan 0.000 0.458 60 D N 0.071 120.575 120.400 0.174 0.000 2.117 60 D HA -0.157 4.487 4.640 0.007 0.000 0.197 60 D C 2.031 178.542 176.300 0.351 0.000 0.987 60 D CA 0.812 54.994 54.000 0.304 0.000 0.829 60 D CB -0.337 40.718 40.800 0.425 0.000 0.961 60 D HN 0.250 nan 8.370 nan 0.000 0.460 61 L N 0.815 122.075 121.223 0.061 0.000 2.046 61 L HA -0.197 4.147 4.340 0.007 0.000 0.208 61 L C 2.307 179.090 176.870 -0.145 0.000 1.077 61 L CA 1.506 56.113 54.840 -0.389 0.000 0.747 61 L CB -0.086 41.535 42.059 -0.731 0.000 0.896 61 L HN -0.078 nan 8.230 nan 0.000 0.432 62 K N -0.044 120.314 120.400 -0.071 0.000 2.032 62 K HA -0.251 4.074 4.320 0.007 0.000 0.209 62 K C 2.141 178.753 176.600 0.021 0.000 1.048 62 K CA 1.803 58.068 56.287 -0.035 0.000 0.927 62 K CB -0.026 32.463 32.500 -0.018 0.000 0.712 62 K HN 0.289 nan 8.250 nan 0.000 0.441 63 K N 0.330 120.771 120.400 0.070 0.000 2.057 63 K HA -0.138 4.187 4.320 0.007 0.000 0.207 63 K C 1.776 178.460 176.600 0.139 0.000 1.049 63 K CA 1.713 58.062 56.287 0.103 0.000 0.931 63 K CB -0.054 32.521 32.500 0.124 0.000 0.714 63 K HN 0.220 nan 8.250 nan 0.000 0.440 64 D N -0.058 120.456 120.400 0.189 0.000 2.178 64 D HA -0.086 4.558 4.640 0.007 0.000 0.202 64 D C 1.945 178.357 176.300 0.186 0.000 0.974 64 D CA 1.145 55.306 54.000 0.270 0.000 0.841 64 D CB -0.360 40.717 40.800 0.461 0.000 0.953 64 D HN 0.346 nan 8.370 nan 0.000 0.478 65 G N 0.709 109.548 108.800 0.064 0.000 2.422 65 G HA2 -0.192 3.773 3.960 0.007 0.000 0.218 65 G HA3 -0.192 3.773 3.960 0.007 0.000 0.218 65 G C 1.851 176.794 174.900 0.072 0.000 1.146 65 G CA 0.569 45.688 45.100 0.032 0.000 0.769 65 G HN 0.228 nan 8.290 nan 0.000 0.547 66 V N 0.899 120.856 119.914 0.071 0.000 2.358 66 V HA -0.166 3.959 4.120 0.007 0.000 0.246 66 V C 3.138 179.295 176.094 0.105 0.000 1.047 66 V CA 2.289 64.634 62.300 0.075 0.000 1.035 66 V CB -0.836 31.024 31.823 0.062 0.000 0.658 66 V HN 0.370 nan 8.190 nan 0.000 0.452 67 T N 0.304 114.935 114.554 0.129 0.000 2.708 67 T HA -0.126 4.229 4.350 0.007 0.000 0.266 67 T C 1.823 176.616 174.700 0.155 0.000 1.037 67 T CA 1.777 63.964 62.100 0.145 0.000 1.146 67 T CB -0.254 68.718 68.868 0.172 0.000 0.865 67 T HN 0.333 nan 8.240 nan 0.000 0.435 68 I N 0.625 121.304 120.570 0.182 0.000 2.142 68 I HA -0.125 4.050 4.170 0.007 0.000 0.240 68 I C 2.263 178.467 176.117 0.146 0.000 1.078 68 I CA 1.289 62.695 61.300 0.177 0.000 1.343 68 I CB -0.339 37.788 38.000 0.212 0.000 1.046 68 I HN 0.194 nan 8.210 nan 0.000 0.405 69 L N -0.176 121.149 121.223 0.170 0.000 2.156 69 L HA -0.137 4.207 4.340 0.007 0.000 0.208 69 L C 2.540 179.591 176.870 0.300 0.000 1.095 69 L CA 1.202 56.206 54.840 0.274 0.000 0.770 69 L CB -0.799 41.382 42.059 0.204 0.000 0.914 69 L HN 0.278 nan 8.230 nan 0.000 0.439 70 T N -0.031 114.634 114.554 0.185 0.000 2.812 70 T HA -0.087 4.267 4.350 0.007 0.000 0.264 70 T C 2.063 176.819 174.700 0.093 0.000 1.042 70 T CA 1.187 63.379 62.100 0.154 0.000 1.140 70 T CB -0.110 68.823 68.868 0.110 0.000 0.870 70 T HN 0.413 nan 8.240 nan 0.000 0.445 71 A N 1.459 124.321 122.820 0.071 0.000 1.877 71 A HA -0.018 4.307 4.320 0.007 0.000 0.216 71 A C 2.237 179.780 177.584 -0.069 0.000 1.186 71 A CA 1.273 53.322 52.037 0.020 0.000 0.620 71 A CB -0.871 18.155 19.000 0.044 0.000 0.822 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 L N 0.215 121.374 121.223 -0.107 0.000 2.046 72 L HA -0.047 4.297 4.340 0.007 0.000 0.208 72 L C 2.414 179.031 176.870 -0.421 0.000 1.077 72 L CA 2.315 56.967 54.840 -0.313 0.000 0.747 72 L CB -1.097 40.779 42.059 -0.304 0.000 0.896 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 G N -1.153 107.475 108.800 -0.288 0.000 2.440 73 G HA2 -0.277 3.688 3.960 0.007 0.000 0.218 73 G HA3 -0.277 3.688 3.960 0.007 0.000 0.218 73 G C 1.600 176.344 174.900 -0.259 0.000 1.154 73 G CA 0.847 45.688 45.100 -0.432 0.000 0.767 73 G HN 0.637 nan 8.290 nan 0.000 0.552 74 A N 0.577 123.326 122.820 -0.119 0.000 1.930 74 A HA 0.083 4.408 4.320 0.007 0.000 0.217 74 A C 2.396 179.918 177.584 -0.104 0.000 1.175 74 A CA 1.206 53.196 52.037 -0.079 0.000 0.627 74 A CB -0.316 18.668 19.000 -0.027 0.000 0.815 74 A HN 0.381 nan 8.150 nan 0.000 0.443 75 I N -0.278 120.214 120.570 -0.131 0.000 2.179 75 I HA -0.274 3.901 4.170 0.007 0.000 0.242 75 I C 2.368 178.422 176.117 -0.105 0.000 1.088 75 I CA 1.230 62.477 61.300 -0.088 0.000 1.357 75 I CB -0.332 37.577 38.000 -0.151 0.000 1.051 75 I HN 0.293 nan 8.210 nan 0.000 0.409 76 L N 0.343 121.427 121.223 -0.232 0.000 2.079 76 L HA -0.234 4.110 4.340 0.007 0.000 0.210 76 L C 2.370 179.084 176.870 -0.259 0.000 1.081 76 L CA 1.530 56.250 54.840 -0.200 0.000 0.752 76 L CB -0.589 41.242 42.059 -0.379 0.000 0.896 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.332 119.930 120.400 -0.230 0.000 2.362 77 K HA -0.091 4.234 4.320 0.007 0.000 0.200 77 K C 1.772 178.230 176.600 -0.238 0.000 1.046 77 K CA 0.529 56.699 56.287 -0.194 0.000 0.952 77 K CB 0.098 32.528 32.500 -0.117 0.000 0.753 77 K HN 0.089 nan 8.250 nan 0.000 0.466 78 K N 0.947 121.207 120.400 -0.233 0.000 2.432 78 K HA 0.006 4.331 4.320 0.007 0.000 0.196 78 K C -0.036 176.327 176.600 -0.394 0.000 1.038 78 K CA 0.385 56.547 56.287 -0.208 0.000 0.986 78 K CB 0.101 32.559 32.500 -0.070 0.000 0.782 78 K HN 0.094 nan 8.250 nan 0.000 0.485 79 K N 0.058 119.945 120.400 -0.855 0.000 3.156 79 K HA -0.258 4.066 4.320 0.007 0.000 0.266 79 K C 0.670 176.637 176.600 -1.054 0.000 0.966 79 K CA 0.333 55.485 56.287 -1.892 0.000 0.719 79 K CB -1.914 29.638 32.500 -1.581 0.000 1.333 79 K HN 0.520 nan 8.250 nan 0.000 0.468 80 G N -0.122 108.311 108.800 -0.612 0.000 2.234 80 G HA2 -0.278 3.686 3.960 0.007 0.000 0.235 80 G HA3 -0.278 3.686 3.960 0.007 0.000 0.235 80 G C -0.049 174.355 174.900 -0.827 0.000 0.997 80 G CA 0.170 44.971 45.100 -0.498 0.000 0.623 80 G HN 0.577 nan 8.290 nan 0.000 0.514 81 H N 1.509 120.328 119.070 -0.418 0.000 2.640 81 H HA 0.245 4.806 4.556 0.008 0.000 0.220 81 H C 1.124 176.359 175.328 -0.155 0.000 1.852 81 H CA 0.705 56.594 56.048 -0.265 0.000 1.275 81 H CB -0.696 28.959 29.762 -0.178 0.000 1.675 81 H HN 0.848 nan 8.280 nan 0.000 0.523 82 H N -0.767 118.320 119.070 0.030 0.000 2.512 82 H HA 0.093 4.654 4.556 0.007 0.000 0.276 82 H C 1.307 176.656 175.328 0.036 0.000 1.126 82 H CA -0.127 55.936 56.048 0.024 0.000 1.060 82 H CB 0.715 30.492 29.762 0.025 0.000 1.646 82 H HN 0.238 nan 8.280 nan 0.000 0.571 83 E N 2.739 123.071 120.200 0.220 0.000 2.070 83 E HA -0.210 4.145 4.350 0.007 0.000 0.197 83 E C 2.337 179.004 176.600 0.111 0.000 1.004 83 E CA 2.174 58.669 56.400 0.159 0.000 0.805 83 E CB -0.275 29.482 29.700 0.096 0.000 0.744 83 E HN 0.513 nan 8.360 nan 0.000 0.451 84 A N 0.165 123.038 122.820 0.089 0.000 1.902 84 A HA -0.183 4.141 4.320 0.007 0.000 0.217 84 A C 2.077 179.700 177.584 0.064 0.000 1.181 84 A CA 1.855 53.931 52.037 0.064 0.000 0.623 84 A CB -0.652 18.377 19.000 0.047 0.000 0.818 84 A HN 0.317 nan 8.150 nan 0.000 0.443 85 E N -0.508 119.738 120.200 0.076 0.000 2.106 85 E HA -0.072 4.282 4.350 0.007 0.000 0.192 85 E C 1.708 178.344 176.600 0.059 0.000 0.984 85 E CA 0.667 57.105 56.400 0.063 0.000 0.806 85 E CB -0.242 29.494 29.700 0.061 0.000 0.750 85 E HN 0.427 nan 8.360 nan 0.000 0.458 86 L N 0.794 122.051 121.223 0.057 0.000 2.217 86 L HA -0.063 4.281 4.340 0.007 0.000 0.211 86 L C 1.738 178.634 176.870 0.043 0.000 1.107 86 L CA 1.460 56.317 54.840 0.028 0.000 0.783 86 L CB -0.271 41.774 42.059 -0.022 0.000 0.919 86 L HN -0.007 nan 8.230 nan 0.000 0.442 87 K N -0.058 120.374 120.400 0.054 0.000 1.978 87 K HA -0.159 4.166 4.320 0.007 0.000 0.214 87 K C -0.394 176.242 176.600 0.060 0.000 1.049 87 K CA 1.965 58.285 56.287 0.055 0.000 0.939 87 K CB -1.319 31.210 32.500 0.049 0.000 0.721 87 K HN 0.297 nan 8.250 nan 0.000 0.441 88 P HA -0.158 nan 4.420 nan 0.000 0.218 88 P C 1.446 178.806 177.300 0.100 0.000 1.149 88 P CA 1.045 64.185 63.100 0.067 0.000 0.817 88 P CB 0.092 31.831 31.700 0.065 0.000 0.785 89 L N 0.319 121.605 121.223 0.106 0.000 2.027 89 L HA -0.038 4.306 4.340 0.007 0.000 0.206 89 L C 2.598 179.568 176.870 0.166 0.000 1.074 89 L CA 2.019 56.938 54.840 0.132 0.000 0.745 89 L CB -1.503 40.589 42.059 0.056 0.000 0.898 89 L HN -0.098 nan 8.230 nan 0.000 0.433 90 A N -1.210 121.685 122.820 0.126 0.000 1.902 90 A HA -0.295 4.029 4.320 0.007 0.000 0.217 90 A C 2.312 179.985 177.584 0.149 0.000 1.181 90 A CA 1.931 54.095 52.037 0.212 0.000 0.623 90 A CB -0.712 18.388 19.000 0.166 0.000 0.818 90 A HN 0.640 nan 8.150 nan 0.000 0.443 91 Q N 0.223 120.069 119.800 0.076 0.000 2.046 91 Q HA -0.177 4.168 4.340 0.007 0.000 0.200 91 Q C 2.333 178.280 176.000 -0.089 0.000 0.975 91 Q CA 2.340 58.139 55.803 -0.007 0.000 0.836 91 Q CB -0.199 28.541 28.738 0.003 0.000 0.896 91 Q HN 0.798 nan 8.270 nan 0.000 0.428 92 S N -0.729 114.954 115.700 -0.028 0.000 2.368 92 S HA -0.187 4.288 4.470 0.007 0.000 0.224 92 S C 1.556 175.935 174.600 -0.367 0.000 1.029 92 S CA 1.404 59.477 58.200 -0.211 0.000 0.988 92 S CB -0.575 62.586 63.200 -0.066 0.000 0.838 92 S HN 0.515 nan 8.310 nan 0.000 0.462 93 H N 1.695 120.698 119.070 -0.111 0.000 2.436 93 H HA 0.440 5.000 4.556 0.007 0.000 0.294 93 H C 2.420 177.564 175.328 -0.306 0.000 1.048 93 H CA 0.988 57.024 56.048 -0.020 0.000 1.353 93 H CB -0.530 29.358 29.762 0.211 0.000 1.414 93 H HN 0.576 nan 8.280 nan 0.000 0.536 94 A N -0.363 122.174 122.820 -0.472 0.000 1.874 94 A HA -0.092 4.232 4.320 0.007 0.000 0.214 94 A C 2.147 179.008 177.584 -1.205 0.000 1.189 94 A CA 1.933 53.325 52.037 -1.075 0.000 0.615 94 A CB -0.424 17.924 19.000 -1.087 0.000 0.830 94 A HN 0.411 nan 8.150 nan 0.000 0.443 95 T N -1.547 112.518 114.554 -0.815 0.000 3.042 95 T HA 0.096 4.451 4.350 0.007 0.000 0.245 95 T C 1.904 176.351 174.700 -0.421 0.000 1.029 95 T CA 1.182 62.890 62.100 -0.654 0.000 1.120 95 T CB 0.161 68.859 68.868 -0.283 0.000 0.917 95 T HN 0.485 nan 8.240 nan 0.000 0.467 96 K N 0.136 120.253 120.400 -0.472 0.000 2.172 96 K HA 0.026 4.350 4.320 0.007 0.000 0.203 96 K C 2.086 178.448 176.600 -0.397 0.000 1.040 96 K CA 0.470 56.487 56.287 -0.449 0.000 0.974 96 K CB 0.134 32.282 32.500 -0.587 0.000 0.857 96 K HN 0.243 nan 8.250 nan 0.000 0.464 97 H N 1.345 120.232 119.070 -0.305 0.000 2.512 97 H HA 0.124 4.684 4.556 0.007 0.000 0.279 97 H C -0.080 175.097 175.328 -0.251 0.000 0.999 97 H CA 0.641 56.497 56.048 -0.320 0.000 1.283 97 H CB 0.318 29.785 29.762 -0.492 0.000 1.421 97 H HN 0.093 nan 8.280 nan 0.000 0.554 98 K N 0.566 120.839 120.400 -0.211 0.000 3.372 98 K HA -0.128 4.196 4.320 0.007 0.000 0.272 98 K C -0.671 175.858 176.600 -0.119 0.000 1.037 98 K CA 0.230 56.385 56.287 -0.219 0.000 0.777 98 K CB -2.089 30.317 32.500 -0.156 0.000 1.347 98 K HN 0.259 nan 8.250 nan 0.000 0.460 99 I N 2.271 122.811 120.570 -0.050 0.000 2.297 99 I HA 0.191 4.365 4.170 0.007 0.000 0.291 99 I C -1.490 174.666 176.117 0.067 0.000 1.033 99 I CA -2.660 58.684 61.300 0.074 0.000 1.253 99 I CB 0.463 38.631 38.000 0.280 0.000 1.396 99 I HN -0.025 nan 8.210 nan 0.000 0.476 100 P HA 0.148 nan 4.420 nan 0.000 0.272 100 P C 1.231 178.506 177.300 -0.042 0.000 1.223 100 P CA -0.373 62.650 63.100 -0.129 0.000 0.784 100 P CB 1.412 32.873 31.700 -0.400 0.000 0.923 101 I N 1.318 121.881 120.570 -0.012 0.000 2.248 101 I HA -0.243 3.931 4.170 0.007 0.000 0.248 101 I C 2.296 178.319 176.117 -0.157 0.000 1.107 101 I CA 1.776 63.002 61.300 -0.124 0.000 1.373 101 I CB -1.285 36.620 38.000 -0.159 0.000 1.055 101 I HN 0.572 nan 8.210 nan 0.000 0.418 102 K N 0.253 120.525 120.400 -0.214 0.000 2.113 102 K HA -0.240 4.084 4.320 0.007 0.000 0.208 102 K C 2.214 178.475 176.600 -0.566 0.000 1.047 102 K CA 1.668 57.721 56.287 -0.390 0.000 0.928 102 K CB -0.130 32.161 32.500 -0.347 0.000 0.716 102 K HN 0.167 nan 8.250 nan 0.000 0.446 103 Y N 0.695 120.744 120.300 -0.419 0.000 2.314 103 Y HA -0.049 4.505 4.550 0.007 0.000 0.293 103 Y C 1.925 177.797 175.900 -0.047 0.000 1.129 103 Y CA 0.489 58.464 58.100 -0.209 0.000 1.201 103 Y CB -0.391 38.122 38.460 0.089 0.000 0.999 103 Y HN 0.029 nan 8.280 nan 0.000 0.541 104 L N -0.459 120.832 121.223 0.113 0.000 2.141 104 L HA -0.175 4.170 4.340 0.007 0.000 0.209 104 L C 2.113 179.034 176.870 0.086 0.000 1.094 104 L CA 1.218 56.132 54.840 0.123 0.000 0.763 104 L CB -0.447 41.635 42.059 0.038 0.000 0.908 104 L HN 0.186 nan 8.230 nan 0.000 0.437 105 E N -0.138 120.037 120.200 -0.042 0.000 2.077 105 E HA -0.190 4.164 4.350 0.007 0.000 0.193 105 E C 2.152 178.818 176.600 0.110 0.000 0.989 105 E CA 1.155 57.544 56.400 -0.018 0.000 0.800 105 E CB -0.072 29.553 29.700 -0.125 0.000 0.746 105 E HN 0.294 nan 8.360 nan 0.000 0.452 106 F N 0.717 120.665 119.950 -0.005 0.000 2.134 106 F HA -0.152 4.379 4.527 0.006 0.000 0.299 106 F C 2.290 178.108 175.800 0.030 0.000 1.097 106 F CA 0.660 58.595 58.000 -0.109 0.000 1.264 106 F CB -0.731 38.054 39.000 -0.358 0.000 1.001 106 F HN 0.042 nan 8.300 nan 0.000 0.479 107 I N -0.961 119.768 120.570 0.266 0.000 2.439 107 I HA -0.245 3.929 4.170 0.007 0.000 0.251 107 I C 2.227 178.450 176.117 0.176 0.000 1.139 107 I CA 0.835 62.252 61.300 0.196 0.000 1.438 107 I CB -0.198 37.921 38.000 0.198 0.000 1.085 107 I HN -0.003 nan 8.210 nan 0.000 0.427 108 S N 0.716 116.528 115.700 0.186 0.000 2.368 108 S HA -0.231 4.244 4.470 0.007 0.000 0.225 108 S C 1.681 176.390 174.600 0.182 0.000 1.030 108 S CA 1.608 59.913 58.200 0.176 0.000 0.999 108 S CB -0.307 62.996 63.200 0.171 0.000 0.844 108 S HN 0.522 nan 8.310 nan 0.000 0.459 109 E N 1.425 121.743 120.200 0.195 0.000 2.058 109 E HA -0.157 4.197 4.350 0.007 0.000 0.194 109 E C 2.353 179.064 176.600 0.184 0.000 0.997 109 E CA 1.163 57.682 56.400 0.199 0.000 0.801 109 E CB -0.306 29.533 29.700 0.232 0.000 0.746 109 E HN 0.524 nan 8.360 nan 0.000 0.450 110 A N 0.963 123.877 122.820 0.156 0.000 1.902 110 A HA -0.183 4.142 4.320 0.007 0.000 0.217 110 A C 2.195 179.855 177.584 0.126 0.000 1.181 110 A CA 1.181 53.282 52.037 0.107 0.000 0.623 110 A CB -0.591 18.436 19.000 0.046 0.000 0.818 110 A HN 0.148 nan 8.150 nan 0.000 0.443 111 I N -0.375 120.273 120.570 0.130 0.000 2.179 111 I HA -0.269 3.905 4.170 0.007 0.000 0.242 111 I C 2.316 178.493 176.117 0.100 0.000 1.088 111 I CA 1.420 62.793 61.300 0.122 0.000 1.357 111 I CB -0.307 37.794 38.000 0.169 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 I N -0.081 120.592 120.570 0.171 0.000 2.208 112 I HA -0.363 3.811 4.170 0.007 0.000 0.245 112 I C 2.651 178.883 176.117 0.193 0.000 1.097 112 I CA 1.734 63.173 61.300 0.231 0.000 1.363 112 I CB -0.571 37.616 38.000 0.312 0.000 1.051 112 I HN 0.307 nan 8.210 nan 0.000 0.413 113 H N 0.415 119.544 119.070 0.098 0.000 2.321 113 H HA -0.144 4.417 4.556 0.007 0.000 0.300 113 H C 2.163 177.526 175.328 0.058 0.000 1.087 113 H CA 2.043 58.140 56.048 0.082 0.000 1.319 113 H CB 0.016 29.805 29.762 0.044 0.000 1.379 113 H HN 0.040 nan 8.280 nan 0.000 0.501 114 V N 0.667 120.645 119.914 0.107 0.000 2.358 114 V HA -0.227 3.898 4.120 0.007 0.000 0.246 114 V C 2.612 178.637 176.094 -0.115 0.000 1.047 114 V CA 1.711 64.008 62.300 -0.004 0.000 1.035 114 V CB -0.536 31.294 31.823 0.012 0.000 0.658 114 V HN 0.432 nan 8.190 nan 0.000 0.452 115 L N -0.446 120.656 121.223 -0.203 0.000 2.046 115 L HA -0.217 4.127 4.340 0.007 0.000 0.208 115 L C 2.637 179.289 176.870 -0.364 0.000 1.077 115 L CA 2.017 56.599 54.840 -0.431 0.000 0.747 115 L CB -0.994 40.406 42.059 -1.099 0.000 0.896 115 L HN 0.495 nan 8.230 nan 0.000 0.432 116 H N -0.520 118.399 119.070 -0.251 0.000 2.353 116 H HA -0.184 4.377 4.556 0.008 0.000 0.300 116 H C 2.427 177.727 175.328 -0.046 0.000 1.090 116 H CA 1.893 58.001 56.048 0.099 0.000 1.327 116 H CB 0.341 30.182 29.762 0.133 0.000 1.383 116 H HN 0.253 nan 8.280 nan 0.000 0.508 117 S N -0.068 115.539 115.700 -0.155 0.000 2.357 117 S HA -0.053 4.421 4.470 0.007 0.000 0.221 117 S C 2.260 176.709 174.600 -0.252 0.000 1.031 117 S CA 0.800 58.872 58.200 -0.214 0.000 0.982 117 S CB 0.015 63.097 63.200 -0.196 0.000 0.853 117 S HN 0.482 nan 8.310 nan 0.000 0.458 118 R N -0.701 119.615 120.500 -0.307 0.000 2.127 118 R HA 0.123 4.468 4.340 0.007 0.000 0.217 118 R C 0.380 176.282 176.300 -0.663 0.000 1.074 118 R CA 0.815 56.605 56.100 -0.518 0.000 0.991 118 R CB 0.001 29.902 30.300 -0.665 0.000 0.895 118 R HN 0.453 nan 8.270 nan 0.000 0.450 119 H N -0.087 118.933 119.070 -0.083 0.000 2.551 119 H HA 0.184 4.744 4.556 0.007 0.000 0.238 119 H C -1.904 173.443 175.328 0.031 0.000 1.345 119 H CA -1.870 54.167 56.048 -0.017 0.000 1.105 119 H CB 0.989 30.748 29.762 -0.005 0.000 1.805 119 H HN 0.101 nan 8.280 nan 0.000 0.553 120 P HA -0.088 nan 4.420 nan 0.000 0.222 120 P C 1.697 179.040 177.300 0.071 0.000 1.147 120 P CA 0.915 64.023 63.100 0.014 0.000 0.790 120 P CB 0.059 31.715 31.700 -0.073 0.000 0.780 121 G N -0.198 108.658 108.800 0.093 0.000 2.484 121 G HA2 -0.145 3.820 3.960 0.007 0.000 0.218 121 G HA3 -0.145 3.820 3.960 0.007 0.000 0.218 121 G C 1.365 176.331 174.900 0.110 0.000 1.130 121 G CA 0.355 45.508 45.100 0.088 0.000 0.784 121 G HN 0.286 nan 8.290 nan 0.000 0.543 122 N N -1.194 117.608 118.700 0.169 0.000 2.184 122 N HA 0.136 4.880 4.740 0.007 0.000 0.234 122 N C -0.895 174.792 175.510 0.295 0.000 1.282 122 N CA -0.266 52.893 53.050 0.182 0.000 0.877 122 N CB 0.981 39.557 38.487 0.149 0.000 1.184 122 N HN 0.191 nan 8.380 nan 0.000 0.510 123 F N 1.357 121.351 119.950 0.073 0.000 2.619 123 F HA 0.428 4.959 4.527 0.007 0.000 0.382 123 F C 0.987 176.828 175.800 0.068 0.000 1.466 123 F CA -0.807 57.243 58.000 0.083 0.000 1.137 123 F CB 0.182 39.252 39.000 0.117 0.000 1.205 123 F HN -0.167 nan 8.300 nan 0.000 0.525 124 G N 0.374 109.171 108.800 -0.005 0.000 2.525 124 G HA2 0.332 4.297 3.960 0.007 0.000 0.276 124 G HA3 0.332 4.297 3.960 0.007 0.000 0.276 124 G C 1.139 175.954 174.900 -0.141 0.000 1.388 124 G CA 0.088 45.164 45.100 -0.039 0.000 1.050 124 G HN 0.452 nan 8.290 nan 0.000 0.520 125 A N -0.765 122.002 122.820 -0.088 0.000 1.877 125 A HA -0.055 4.270 4.320 0.007 0.000 0.216 125 A C 2.047 179.542 177.584 -0.148 0.000 1.186 125 A CA 2.256 54.230 52.037 -0.105 0.000 0.620 125 A CB -0.554 18.414 19.000 -0.055 0.000 0.822 125 A HN 0.514 nan 8.150 nan 0.000 0.443 126 D N 0.079 120.407 120.400 -0.120 0.000 2.097 126 D HA -0.062 4.583 4.640 0.007 0.000 0.195 126 D C 2.243 178.445 176.300 -0.162 0.000 0.989 126 D CA 1.625 55.555 54.000 -0.117 0.000 0.827 126 D CB -0.473 40.277 40.800 -0.083 0.000 0.966 126 D HN 0.415 nan 8.370 nan 0.000 0.456 127 A N 0.639 123.339 122.820 -0.199 0.000 1.902 127 A HA -0.228 4.096 4.320 0.007 0.000 0.217 127 A C 2.142 179.439 177.584 -0.478 0.000 1.181 127 A CA 1.809 53.705 52.037 -0.236 0.000 0.623 127 A CB -0.708 18.202 19.000 -0.150 0.000 0.818 127 A HN 0.263 nan 8.150 nan 0.000 0.443 128 Q N -0.561 118.756 119.800 -0.803 0.000 2.124 128 Q HA -0.102 4.243 4.340 0.007 0.000 0.202 128 Q C 2.027 177.852 176.000 -0.291 0.000 0.977 128 Q CA 1.612 56.888 55.803 -0.879 0.000 0.850 128 Q CB -0.538 27.776 28.738 -0.707 0.000 0.901 128 Q HN 0.573 nan 8.270 nan 0.000 0.429 129 G N 0.351 109.023 108.800 -0.213 0.000 2.446 129 G HA2 -0.287 3.678 3.960 0.007 0.000 0.217 129 G HA3 -0.287 3.678 3.960 0.007 0.000 0.217 129 G C 1.452 176.283 174.900 -0.115 0.000 1.168 129 G CA 0.938 45.964 45.100 -0.124 0.000 0.771 129 G HN 0.506 nan 8.290 nan 0.000 0.551 130 A N 0.234 122.972 122.820 -0.136 0.000 1.877 130 A HA -0.017 4.308 4.320 0.007 0.000 0.216 130 A C 2.339 179.858 177.584 -0.109 0.000 1.186 130 A CA 2.351 54.299 52.037 -0.148 0.000 0.620 130 A CB -0.390 18.532 19.000 -0.131 0.000 0.822 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 M N 0.519 120.115 119.600 -0.007 0.000 2.117 131 M HA -0.123 4.361 4.480 0.007 0.000 0.262 131 M C 1.712 178.064 176.300 0.087 0.000 1.065 131 M CA 2.221 57.593 55.300 0.121 0.000 1.114 131 M CB -0.809 32.028 32.600 0.394 0.000 1.361 131 M HN 0.511 nan 8.290 nan 0.000 0.408 132 N N 0.084 118.822 118.700 0.062 0.000 2.069 132 N HA -0.208 4.536 4.740 0.007 0.000 0.191 132 N C 1.695 177.211 175.510 0.010 0.000 1.031 132 N CA 1.874 54.956 53.050 0.054 0.000 0.852 132 N CB -0.203 38.304 38.487 0.034 0.000 1.018 132 N HN 0.452 nan 8.380 nan 0.000 0.423 133 K N -0.541 119.828 120.400 -0.051 0.000 2.057 133 K HA -0.061 4.264 4.320 0.007 0.000 0.207 133 K C 1.901 178.443 176.600 -0.097 0.000 1.049 133 K CA 1.232 57.464 56.287 -0.093 0.000 0.931 133 K CB -0.259 32.141 32.500 -0.165 0.000 0.714 133 K HN 0.311 nan 8.250 nan 0.000 0.440 134 A N 0.973 123.713 122.820 -0.134 0.000 1.898 134 A HA -0.121 4.203 4.320 0.007 0.000 0.216 134 A C 2.037 179.681 177.584 0.100 0.000 1.181 134 A CA 1.194 53.185 52.037 -0.078 0.000 0.620 134 A CB -0.494 18.456 19.000 -0.083 0.000 0.819 134 A HN 0.224 nan 8.150 nan 0.000 0.442 135 L N -1.005 120.275 121.223 0.095 0.000 2.109 135 L HA -0.132 4.213 4.340 0.007 0.000 0.207 135 L C 2.596 179.581 176.870 0.192 0.000 1.086 135 L CA 1.535 56.477 54.840 0.170 0.000 0.760 135 L CB -0.447 41.700 42.059 0.146 0.000 0.910 135 L HN 0.589 nan 8.230 nan 0.000 0.437 136 E N 0.677 120.938 120.200 0.101 0.000 2.077 136 E HA -0.270 4.085 4.350 0.007 0.000 0.193 136 E C 2.221 178.853 176.600 0.054 0.000 0.989 136 E CA 1.093 57.528 56.400 0.058 0.000 0.800 136 E CB 0.016 29.730 29.700 0.023 0.000 0.746 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 L N 0.571 121.847 121.223 0.089 0.000 2.017 137 L HA -0.135 4.210 4.340 0.007 0.000 0.208 137 L C 2.143 179.109 176.870 0.160 0.000 1.073 137 L CA 1.825 56.741 54.840 0.127 0.000 0.745 137 L CB -0.861 41.308 42.059 0.183 0.000 0.894 137 L HN 0.283 nan 8.230 nan 0.000 0.432 138 F N 0.662 120.635 119.950 0.039 0.000 2.069 138 F HA -0.243 4.289 4.527 0.008 0.000 0.298 138 F C 2.519 178.246 175.800 -0.121 0.000 1.113 138 F CA 1.967 59.914 58.000 -0.089 0.000 1.214 138 F CB -0.425 38.520 39.000 -0.093 0.000 0.978 138 F HN 0.035 nan 8.300 nan 0.000 0.474 139 R N 0.340 120.651 120.500 -0.314 0.000 2.092 139 R HA -0.152 4.192 4.340 0.007 0.000 0.231 139 R C 2.415 178.508 176.300 -0.344 0.000 1.119 139 R CA 1.491 57.319 56.100 -0.452 0.000 0.970 139 R CB -0.519 29.667 30.300 -0.191 0.000 0.864 139 R HN 0.351 nan 8.270 nan 0.000 0.440 140 K N 1.010 121.300 120.400 -0.183 0.000 2.026 140 K HA -0.174 4.150 4.320 0.007 0.000 0.208 140 K C 1.169 177.683 176.600 -0.144 0.000 1.048 140 K CA 1.919 58.129 56.287 -0.128 0.000 0.929 140 K CB 0.042 32.510 32.500 -0.052 0.000 0.713 140 K HN -0.001 nan 8.250 nan 0.000 0.439 141 D N 0.849 121.170 120.400 -0.131 0.000 2.117 141 D HA -0.127 4.517 4.640 0.007 0.000 0.198 141 D C 1.874 178.053 176.300 -0.203 0.000 0.982 141 D CA 0.796 54.740 54.000 -0.092 0.000 0.828 141 D CB -0.061 40.774 40.800 0.059 0.000 0.967 141 D HN 0.272 nan 8.370 nan 0.000 0.464 142 I N 0.525 120.847 120.570 -0.413 0.000 2.394 142 I HA -0.212 3.963 4.170 0.007 0.000 0.251 142 I C 2.053 177.869 176.117 -0.503 0.000 1.136 142 I CA 0.666 61.671 61.300 -0.493 0.000 1.425 142 I CB 0.102 37.630 38.000 -0.787 0.000 1.079 142 I HN -0.101 nan 8.210 nan 0.000 0.425 143 A N 0.574 123.112 122.820 -0.470 0.000 1.933 143 A HA -0.167 4.158 4.320 0.007 0.000 0.218 143 A C 2.454 179.971 177.584 -0.111 0.000 1.175 143 A CA 1.647 53.483 52.037 -0.335 0.000 0.628 143 A CB -0.802 18.052 19.000 -0.242 0.000 0.814 143 A HN 0.510 nan 8.150 nan 0.000 0.444 144 A N -0.371 122.393 122.820 -0.093 0.000 1.933 144 A HA -0.126 4.199 4.320 0.007 0.000 0.218 144 A C 2.089 179.685 177.584 0.020 0.000 1.175 144 A CA 1.734 53.757 52.037 -0.024 0.000 0.628 144 A CB -0.302 18.684 19.000 -0.023 0.000 0.814 144 A HN 0.337 nan 8.150 nan 0.000 0.444 145 K N -1.010 119.400 120.400 0.016 0.000 2.057 145 K HA -0.094 4.230 4.320 0.007 0.000 0.206 145 K C 1.806 178.521 176.600 0.191 0.000 1.050 145 K CA 1.121 57.455 56.287 0.079 0.000 0.935 145 K CB -0.705 31.830 32.500 0.059 0.000 0.715 145 K HN 0.560 nan 8.250 nan 0.000 0.439 146 Y N 1.924 122.218 120.300 -0.010 0.000 2.114 146 Y HA -0.220 4.333 4.550 0.006 0.000 0.282 146 Y C 2.266 178.204 175.900 0.063 0.000 1.165 146 Y CA 1.186 59.308 58.100 0.036 0.000 1.148 146 Y CB -0.447 38.018 38.460 0.008 0.000 0.972 146 Y HN 0.080 nan 8.280 nan 0.000 0.504 147 K N -0.080 120.437 120.400 0.194 0.000 2.057 147 K HA -0.198 4.127 4.320 0.007 0.000 0.207 147 K C 1.982 178.618 176.600 0.059 0.000 1.049 147 K CA 1.722 58.066 56.287 0.095 0.000 0.931 147 K CB -0.226 32.308 32.500 0.057 0.000 0.714 147 K HN 0.398 nan 8.250 nan 0.000 0.440 148 E N 0.663 120.902 120.200 0.064 0.000 2.118 148 E HA -0.168 4.187 4.350 0.007 0.000 0.195 148 E C 1.731 178.356 176.600 0.042 0.000 0.992 148 E CA 0.928 57.354 56.400 0.043 0.000 0.804 148 E CB -0.023 29.704 29.700 0.044 0.000 0.741 148 E HN 0.236 nan 8.360 nan 0.000 0.458 149 L N -0.772 120.500 121.223 0.081 0.000 2.554 149 L HA 0.113 4.457 4.340 0.007 0.000 0.226 149 L C 1.289 178.187 176.870 0.047 0.000 1.137 149 L CA 0.426 55.324 54.840 0.097 0.000 0.863 149 L CB 0.217 42.370 42.059 0.157 0.000 0.985 149 L HN 0.313 nan 8.230 nan 0.000 0.451 150 G N -1.234 107.545 108.800 -0.035 0.000 2.134 150 G HA2 -0.276 3.689 3.960 0.007 0.000 0.209 150 G HA3 -0.276 3.689 3.960 0.007 0.000 0.209 150 G C -0.309 174.296 174.900 -0.492 0.000 0.993 150 G CA -0.611 44.341 45.100 -0.246 0.000 0.669 150 G HN 0.224 nan 8.290 nan 0.000 0.519 151 Y N -0.326 119.926 120.300 -0.081 0.000 2.376 151 Y HA 0.556 5.110 4.550 0.006 0.000 0.340 151 Y C 1.278 177.155 175.900 -0.038 0.000 0.965 151 Y CA -0.331 57.698 58.100 -0.117 0.000 1.078 151 Y CB 1.809 40.099 38.460 -0.283 0.000 1.193 151 Y HN 0.100 nan 8.280 nan 0.000 0.452 152 Q N 2.642 122.499 119.800 0.095 0.000 2.079 152 Q HA 0.177 4.522 4.340 0.007 0.000 0.200 152 Q C 0.808 176.894 176.000 0.143 0.000 0.974 152 Q CA 1.270 57.121 55.803 0.081 0.000 0.840 152 Q CB 0.024 28.782 28.738 0.033 0.000 0.898 152 Q HN 1.075 nan 8.270 nan 0.000 0.430 153 G N 0.000 108.902 108.800 0.171 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 45.252 45.100 0.254 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925