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 1cp0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYNEFISE 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 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.922 121.829 119.914 -0.011 0.000 2.638 1 V HA 0.565 4.686 4.120 0.002 0.000 0.306 1 V C -0.842 175.231 176.094 -0.034 0.000 1.052 1 V CA -0.638 61.666 62.300 0.006 0.000 0.885 1 V CB 2.014 33.848 31.823 0.017 0.000 0.999 1 V HN 0.716 nan 8.190 nan 0.000 0.424 2 L N 3.721 124.911 121.223 -0.055 0.000 2.375 2 L HA 0.527 4.868 4.340 0.002 0.000 0.271 2 L C 0.937 177.755 176.870 -0.088 0.000 1.107 2 L CA 0.739 55.426 54.840 -0.256 0.000 0.806 2 L CB 1.757 43.279 42.059 -0.897 0.000 1.146 2 L HN 0.919 nan 8.230 nan 0.000 0.447 3 S N 0.690 116.330 115.700 -0.100 0.000 2.634 3 S HA 0.158 4.630 4.470 0.002 0.000 0.261 3 S C 0.959 175.619 174.600 0.100 0.000 1.271 3 S CA -0.261 57.949 58.200 0.017 0.000 0.985 3 S CB 0.806 64.002 63.200 -0.005 0.000 0.968 3 S HN 0.620 nan 8.310 nan 0.000 0.568 4 E N 1.159 121.456 120.200 0.162 0.000 2.110 4 E HA -0.007 4.344 4.350 0.002 0.000 0.193 4 E C 2.015 178.709 176.600 0.156 0.000 0.988 4 E CA 1.815 58.348 56.400 0.221 0.000 0.804 4 E CB -1.161 28.624 29.700 0.143 0.000 0.745 4 E HN 0.837 nan 8.360 nan 0.000 0.458 5 G N 0.207 109.050 108.800 0.071 0.000 2.422 5 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 5 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 5 G C 1.405 176.315 174.900 0.016 0.000 1.146 5 G CA 0.833 45.956 45.100 0.038 0.000 0.769 5 G HN 0.356 nan 8.290 nan 0.000 0.547 6 E N -0.293 119.879 120.200 -0.048 0.000 2.047 6 E HA -0.131 4.220 4.350 0.002 0.000 0.191 6 E C 2.230 178.749 176.600 -0.134 0.000 0.987 6 E CA 0.779 57.091 56.400 -0.146 0.000 0.799 6 E CB -0.232 29.302 29.700 -0.277 0.000 0.752 6 E HN 0.700 nan 8.360 nan 0.000 0.449 7 W N 1.453 122.763 121.300 0.016 0.000 2.338 7 W HA -0.208 4.453 4.660 0.003 0.000 0.304 7 W C 2.564 179.106 176.519 0.039 0.000 1.212 7 W CA 0.403 57.761 57.345 0.021 0.000 1.264 7 W CB -0.031 29.438 29.460 0.015 0.000 1.142 7 W HN 0.081 nan 8.180 nan 0.000 0.512 8 Q N 0.167 120.118 119.800 0.251 0.000 2.167 8 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 8 Q C 2.217 178.323 176.000 0.177 0.000 0.970 8 Q CA 1.228 57.142 55.803 0.185 0.000 0.855 8 Q CB -0.881 27.925 28.738 0.113 0.000 0.911 8 Q HN 0.466 nan 8.270 nan 0.000 0.438 9 L N -0.367 120.934 121.223 0.129 0.000 2.083 9 L HA -0.151 4.191 4.340 0.002 0.000 0.209 9 L C 2.393 179.386 176.870 0.205 0.000 1.083 9 L CA 0.678 55.600 54.840 0.138 0.000 0.752 9 L CB -0.485 41.608 42.059 0.057 0.000 0.899 9 L HN 0.017 nan 8.230 nan 0.000 0.433 10 V N 0.078 120.104 119.914 0.187 0.000 2.307 10 V HA -0.255 3.866 4.120 0.002 0.000 0.245 10 V C 2.279 178.532 176.094 0.265 0.000 1.045 10 V CA 1.617 64.049 62.300 0.219 0.000 1.024 10 V CB -0.265 31.669 31.823 0.185 0.000 0.651 10 V HN 0.339 nan 8.190 nan 0.000 0.449 11 L N -0.736 120.648 121.223 0.268 0.000 2.217 11 L HA -0.112 4.229 4.340 0.002 0.000 0.211 11 L C 2.491 179.502 176.870 0.236 0.000 1.107 11 L CA 1.300 56.287 54.840 0.246 0.000 0.783 11 L CB -0.702 41.474 42.059 0.195 0.000 0.919 11 L HN 0.460 nan 8.230 nan 0.000 0.442 12 H N -0.435 118.718 119.070 0.138 0.000 2.357 12 H HA -0.154 4.404 4.556 0.002 0.000 0.301 12 H C 2.139 177.508 175.328 0.068 0.000 1.082 12 H CA 1.888 57.991 56.048 0.092 0.000 1.342 12 H CB 0.007 29.817 29.762 0.080 0.000 1.389 12 H HN 0.032 nan 8.280 nan 0.000 0.511 13 V N 0.294 120.233 119.914 0.042 0.000 2.548 13 V HA -0.157 3.964 4.120 0.002 0.000 0.249 13 V C 2.090 178.098 176.094 -0.142 0.000 1.055 13 V CA 1.612 63.853 62.300 -0.098 0.000 1.065 13 V CB -0.576 31.315 31.823 0.114 0.000 0.681 13 V HN 0.695 nan 8.190 nan 0.000 0.462 14 W N 0.373 121.580 121.300 -0.155 0.000 2.374 14 W HA -0.186 4.475 4.660 0.003 0.000 0.288 14 W C 2.265 178.658 176.519 -0.210 0.000 1.218 14 W CA 1.440 58.680 57.345 -0.175 0.000 1.245 14 W CB -0.176 29.238 29.460 -0.077 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 A N 0.666 123.445 122.820 -0.069 0.000 2.019 15 A HA -0.211 4.111 4.320 0.002 0.000 0.219 15 A C 1.963 179.383 177.584 -0.274 0.000 1.164 15 A CA 1.504 53.457 52.037 -0.140 0.000 0.644 15 A CB -0.498 18.454 19.000 -0.080 0.000 0.805 15 A HN 0.099 nan 8.150 nan 0.000 0.449 16 K N -0.304 119.863 120.400 -0.388 0.000 2.062 16 K HA 0.011 4.332 4.320 0.002 0.000 0.205 16 K C 1.961 178.256 176.600 -0.508 0.000 1.051 16 K CA 1.152 57.191 56.287 -0.414 0.000 0.941 16 K CB -1.065 31.102 32.500 -0.555 0.000 0.719 16 K HN 0.328 nan 8.250 nan 0.000 0.440 17 V N 2.254 121.672 119.914 -0.828 0.000 2.324 17 V HA -0.235 3.886 4.120 0.002 0.000 0.250 17 V C 2.075 177.642 176.094 -0.878 0.000 1.060 17 V CA 1.809 63.369 62.300 -1.233 0.000 1.042 17 V CB -0.480 30.414 31.823 -1.549 0.000 0.650 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.219 119.574 120.200 -0.680 0.000 2.409 18 E HA -0.095 4.256 4.350 0.002 0.000 0.198 18 E C 2.165 178.627 176.600 -0.229 0.000 1.024 18 E CA 0.804 56.960 56.400 -0.405 0.000 0.861 18 E CB -0.201 29.331 29.700 -0.279 0.000 0.788 18 E HN 0.635 nan 8.360 nan 0.000 0.521 19 A N 1.246 123.943 122.820 -0.205 0.000 2.121 19 A HA -0.131 4.191 4.320 0.002 0.000 0.218 19 A C 0.898 178.447 177.584 -0.057 0.000 1.154 19 A CA 1.089 53.066 52.037 -0.100 0.000 0.679 19 A CB 0.253 19.215 19.000 -0.062 0.000 0.795 19 A HN 0.119 nan 8.150 nan 0.000 0.458 20 D N -1.592 118.774 120.400 -0.057 0.000 2.668 20 D HA 0.293 4.935 4.640 0.002 0.000 0.247 20 D C 0.611 176.940 176.300 0.048 0.000 1.268 20 D CA -0.240 53.776 54.000 0.027 0.000 0.842 20 D CB 0.276 41.133 40.800 0.094 0.000 1.399 20 D HN -0.135 nan 8.370 nan 0.000 0.530 21 V N 1.622 121.501 119.914 -0.058 0.000 2.295 21 V HA -0.155 3.967 4.120 0.002 0.000 0.246 21 V C 2.601 178.685 176.094 -0.017 0.000 1.049 21 V CA 2.193 64.440 62.300 -0.088 0.000 1.024 21 V CB -0.729 31.041 31.823 -0.088 0.000 0.648 21 V HN 0.567 nan 8.190 nan 0.000 0.447 22 A N 0.677 123.492 122.820 -0.009 0.000 1.883 22 A HA -0.119 4.203 4.320 0.002 0.000 0.217 22 A C 2.443 180.017 177.584 -0.016 0.000 1.186 22 A CA 2.102 54.133 52.037 -0.009 0.000 0.624 22 A CB -1.353 17.642 19.000 -0.009 0.000 0.822 22 A HN 0.527 nan 8.150 nan 0.000 0.444 23 G N -1.369 107.422 108.800 -0.015 0.000 2.418 23 G HA2 -0.237 3.725 3.960 0.002 0.000 0.217 23 G HA3 -0.237 3.725 3.960 0.002 0.000 0.217 23 G C 1.395 176.229 174.900 -0.109 0.000 1.158 23 G CA 1.366 46.424 45.100 -0.069 0.000 0.771 23 G HN 0.694 nan 8.290 nan 0.000 0.545 24 H N 0.088 119.093 119.070 -0.109 0.000 2.357 24 H HA 0.065 4.622 4.556 0.002 0.000 0.301 24 H C 2.826 178.090 175.328 -0.107 0.000 1.082 24 H CA 1.256 57.233 56.048 -0.119 0.000 1.342 24 H CB -0.358 29.300 29.762 -0.173 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.511 25 G N 0.016 108.829 108.800 0.021 0.000 2.440 25 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 25 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 25 G C 1.593 176.450 174.900 -0.072 0.000 1.154 25 G CA 0.845 45.928 45.100 -0.027 0.000 0.767 25 G HN 0.406 nan 8.290 nan 0.000 0.552 26 Q N -0.088 119.665 119.800 -0.077 0.000 2.030 26 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 26 Q C 2.155 178.081 176.000 -0.122 0.000 0.986 26 Q CA 1.741 57.481 55.803 -0.106 0.000 0.843 26 Q CB -0.103 28.581 28.738 -0.089 0.000 0.904 26 Q HN 0.341 nan 8.270 nan 0.000 0.420 27 D N 0.137 120.469 120.400 -0.113 0.000 2.123 27 D HA -0.156 4.485 4.640 0.002 0.000 0.196 27 D C 1.799 178.039 176.300 -0.100 0.000 0.992 27 D CA 1.076 55.010 54.000 -0.110 0.000 0.833 27 D CB -0.134 40.587 40.800 -0.131 0.000 0.954 27 D HN 0.331 nan 8.370 nan 0.000 0.455 28 I N 0.152 120.669 120.570 -0.089 0.000 2.202 28 I HA -0.192 3.980 4.170 0.002 0.000 0.242 28 I C 2.302 178.304 176.117 -0.191 0.000 1.091 28 I CA 0.616 61.866 61.300 -0.082 0.000 1.368 28 I CB -0.019 37.965 38.000 -0.027 0.000 1.058 28 I HN -0.025 nan 8.210 nan 0.000 0.410 29 L N 0.089 121.143 121.223 -0.282 0.000 2.141 29 L HA -0.172 4.169 4.340 0.002 0.000 0.209 29 L C 2.439 178.860 176.870 -0.748 0.000 1.094 29 L CA 1.245 55.721 54.840 -0.606 0.000 0.763 29 L CB -0.311 41.405 42.059 -0.571 0.000 0.908 29 L HN 0.233 nan 8.230 nan 0.000 0.437 30 I N -0.506 119.855 120.570 -0.349 0.000 2.252 30 I HA -0.262 3.909 4.170 0.002 0.000 0.245 30 I C 2.782 178.810 176.117 -0.148 0.000 1.102 30 I CA 0.738 61.938 61.300 -0.166 0.000 1.385 30 I CB -0.165 37.776 38.000 -0.097 0.000 1.064 30 I HN 0.206 nan 8.210 nan 0.000 0.414 31 R N 1.466 121.868 120.500 -0.163 0.000 2.096 31 R HA -0.229 4.112 4.340 0.002 0.000 0.240 31 R C 2.168 178.383 176.300 -0.142 0.000 1.139 31 R CA 1.825 57.835 56.100 -0.150 0.000 0.952 31 R CB -0.934 29.291 30.300 -0.125 0.000 0.854 31 R HN 0.282 nan 8.270 nan 0.000 0.436 32 L N -0.380 120.730 121.223 -0.187 0.000 2.017 32 L HA -0.070 4.271 4.340 0.002 0.000 0.208 32 L C 1.864 178.739 176.870 0.009 0.000 1.073 32 L CA 1.808 56.584 54.840 -0.107 0.000 0.745 32 L CB -0.642 41.286 42.059 -0.219 0.000 0.894 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 F N 0.181 120.106 119.950 -0.042 0.000 2.234 33 F HA -0.094 4.434 4.527 0.002 0.000 0.299 33 F C 2.439 178.187 175.800 -0.086 0.000 1.087 33 F CA 0.969 58.935 58.000 -0.056 0.000 1.340 33 F CB -1.008 37.937 39.000 -0.091 0.000 1.031 33 F HN 0.107 nan 8.300 nan 0.000 0.500 34 K N -0.261 120.180 120.400 0.068 0.000 2.031 34 K HA -0.069 4.253 4.320 0.002 0.000 0.205 34 K C 2.237 178.760 176.600 -0.129 0.000 1.049 34 K CA 1.458 57.723 56.287 -0.036 0.000 0.939 34 K CB -0.373 32.086 32.500 -0.069 0.000 0.717 34 K HN 0.112 nan 8.250 nan 0.000 0.438 35 S N -0.143 115.436 115.700 -0.201 0.000 2.406 35 S HA -0.058 4.414 4.470 0.002 0.000 0.228 35 S C 0.454 174.597 174.600 -0.763 0.000 1.020 35 S CA 0.790 58.724 58.200 -0.442 0.000 0.965 35 S CB -0.026 62.920 63.200 -0.423 0.000 0.798 35 S HN 0.318 nan 8.310 nan 0.000 0.488 36 H N -0.455 118.494 119.070 -0.202 0.000 2.488 36 H HA 0.236 4.793 4.556 0.002 0.000 0.237 36 H C -2.440 172.829 175.328 -0.098 0.000 1.395 36 H CA -1.577 54.312 56.048 -0.266 0.000 1.491 36 H CB 0.947 30.361 29.762 -0.580 0.000 1.567 36 H HN 0.136 nan 8.280 nan 0.000 0.508 37 P HA -0.222 nan 4.420 nan 0.000 0.218 37 P C 1.809 179.142 177.300 0.054 0.000 1.146 37 P CA 1.215 64.335 63.100 0.032 0.000 0.813 37 P CB 0.404 32.102 31.700 -0.004 0.000 0.778 38 E N 0.032 120.267 120.200 0.059 0.000 2.160 38 E HA -0.199 4.153 4.350 0.002 0.000 0.195 38 E C 1.500 178.160 176.600 0.100 0.000 0.991 38 E CA 2.210 58.668 56.400 0.098 0.000 0.810 38 E CB -1.747 28.040 29.700 0.146 0.000 0.742 38 E HN 0.324 nan 8.360 nan 0.000 0.466 39 T N -0.160 114.404 114.554 0.017 0.000 2.881 39 T HA -0.127 4.224 4.350 0.002 0.000 0.270 39 T C 1.994 176.920 174.700 0.377 0.000 1.068 39 T CA 1.040 63.213 62.100 0.121 0.000 1.131 39 T CB -0.412 68.554 68.868 0.163 0.000 0.871 39 T HN 0.121 nan 8.240 nan 0.000 0.479 40 L N 1.827 123.167 121.223 0.196 0.000 2.127 40 L HA 0.001 4.343 4.340 0.002 0.000 0.211 40 L C 2.344 179.284 176.870 0.117 0.000 1.089 40 L CA 1.631 56.421 54.840 -0.083 0.000 0.757 40 L CB -0.816 41.030 42.059 -0.354 0.000 0.899 40 L HN 0.350 nan 8.230 nan 0.000 0.434 41 E N -0.859 119.424 120.200 0.138 0.000 2.265 41 E HA -0.194 4.158 4.350 0.002 0.000 0.196 41 E C 1.669 178.360 176.600 0.151 0.000 0.996 41 E CA 0.675 57.153 56.400 0.131 0.000 0.832 41 E CB -0.074 29.705 29.700 0.131 0.000 0.756 41 E HN 0.387 nan 8.360 nan 0.000 0.491 42 K N 0.202 120.726 120.400 0.207 0.000 2.432 42 K HA 0.016 4.338 4.320 0.002 0.000 0.196 42 K C -0.094 176.445 176.600 -0.103 0.000 1.038 42 K CA 0.401 56.730 56.287 0.069 0.000 0.986 42 K CB 0.152 32.709 32.500 0.095 0.000 0.782 42 K HN 0.081 nan 8.250 nan 0.000 0.485 43 F N 1.754 121.716 119.950 0.020 0.000 2.303 43 F HA 0.146 4.675 4.527 0.002 0.000 0.368 43 F C 1.055 176.765 175.800 -0.150 0.000 1.105 43 F CA -0.774 57.171 58.000 -0.091 0.000 1.153 43 F CB 0.922 39.909 39.000 -0.021 0.000 1.362 43 F HN -0.142 nan 8.300 nan 0.000 0.511 44 D N 1.221 121.601 120.400 -0.033 0.000 2.190 44 D HA -0.190 4.451 4.640 0.002 0.000 0.200 44 D C 2.274 178.522 176.300 -0.086 0.000 0.992 44 D CA 1.217 55.192 54.000 -0.042 0.000 0.854 44 D CB 0.009 40.775 40.800 -0.057 0.000 0.936 44 D HN 0.478 nan 8.370 nan 0.000 0.462 45 R N -0.884 119.467 120.500 -0.248 0.000 2.120 45 R HA -0.107 4.234 4.340 0.002 0.000 0.234 45 R C 1.057 177.160 176.300 -0.328 0.000 1.123 45 R CA 1.072 56.900 56.100 -0.454 0.000 0.975 45 R CB 0.056 29.788 30.300 -0.947 0.000 0.866 45 R HN 0.163 nan 8.270 nan 0.000 0.446 46 F N -1.566 118.464 119.950 0.133 0.000 2.767 46 F HA 0.292 4.820 4.527 0.002 0.000 0.323 46 F C 1.427 177.152 175.800 -0.125 0.000 1.091 46 F CA -0.635 57.348 58.000 -0.028 0.000 1.192 46 F CB 0.007 38.849 39.000 -0.263 0.000 1.056 46 F HN -0.231 nan 8.300 nan 0.000 0.571 47 K N 0.735 121.212 120.400 0.128 0.000 2.228 47 K HA -0.235 4.087 4.320 0.002 0.000 0.205 47 K C 2.087 178.718 176.600 0.052 0.000 1.045 47 K CA 1.927 58.250 56.287 0.060 0.000 0.931 47 K CB -0.229 32.319 32.500 0.081 0.000 0.727 47 K HN 0.461 nan 8.250 nan 0.000 0.458 48 H N -0.579 118.493 119.070 0.003 0.000 2.535 48 H HA 0.053 4.610 4.556 0.002 0.000 0.273 48 H C 0.249 175.576 175.328 -0.002 0.000 0.983 48 H CA -0.012 56.038 56.048 0.003 0.000 1.238 48 H CB -0.456 29.313 29.762 0.011 0.000 1.412 48 H HN 0.055 nan 8.280 nan 0.000 0.562 49 L N 2.205 123.139 121.223 -0.482 0.000 2.418 49 L HA 0.098 4.439 4.340 0.002 0.000 0.274 49 L C 1.145 177.906 176.870 -0.183 0.000 1.135 49 L CA 0.010 54.620 54.840 -0.384 0.000 0.870 49 L CB 1.006 42.834 42.059 -0.384 0.000 1.154 49 L HN 0.122 nan 8.230 nan 0.000 0.462 50 K N 0.985 121.317 120.400 -0.114 0.000 2.276 50 K HA 0.088 4.409 4.320 0.002 0.000 0.198 50 K C 0.624 177.189 176.600 -0.058 0.000 1.052 50 K CA 0.542 56.789 56.287 -0.066 0.000 0.984 50 K CB 0.498 32.977 32.500 -0.034 0.000 0.836 50 K HN 0.776 nan 8.250 nan 0.000 0.490 51 T N -2.524 111.993 114.554 -0.060 0.000 2.901 51 T HA 0.199 4.551 4.350 0.002 0.000 0.293 51 T C 0.767 175.437 174.700 -0.050 0.000 1.084 51 T CA -0.899 61.173 62.100 -0.047 0.000 1.008 51 T CB 2.437 71.284 68.868 -0.035 0.000 1.170 51 T HN 0.080 nan 8.240 nan 0.000 0.509 52 E N 0.599 120.775 120.200 -0.040 0.000 2.110 52 E HA -0.133 4.218 4.350 0.002 0.000 0.193 52 E C 2.199 178.773 176.600 -0.042 0.000 0.988 52 E CA 1.401 57.778 56.400 -0.038 0.000 0.804 52 E CB -0.518 29.160 29.700 -0.037 0.000 0.745 52 E HN 0.772 nan 8.360 nan 0.000 0.458 53 A N 0.862 123.659 122.820 -0.038 0.000 1.933 53 A HA -0.217 4.104 4.320 0.002 0.000 0.218 53 A C 1.953 179.514 177.584 -0.037 0.000 1.175 53 A CA 1.625 53.642 52.037 -0.034 0.000 0.628 53 A CB -0.468 18.516 19.000 -0.027 0.000 0.814 53 A HN 0.337 nan 8.150 nan 0.000 0.444 54 E N -0.849 119.324 120.200 -0.043 0.000 2.106 54 E HA -0.153 4.198 4.350 0.002 0.000 0.192 54 E C 2.077 178.636 176.600 -0.068 0.000 0.984 54 E CA 1.311 57.680 56.400 -0.050 0.000 0.806 54 E CB -0.209 29.452 29.700 -0.066 0.000 0.750 54 E HN 0.664 nan 8.360 nan 0.000 0.458 55 M N 0.328 119.880 119.600 -0.080 0.000 2.117 55 M HA -0.190 4.292 4.480 0.002 0.000 0.262 55 M C 2.080 178.332 176.300 -0.080 0.000 1.065 55 M CA 1.505 56.749 55.300 -0.093 0.000 1.114 55 M CB -0.089 32.474 32.600 -0.061 0.000 1.361 55 M HN -0.097 nan 8.290 nan 0.000 0.408 56 K N 0.036 120.399 120.400 -0.061 0.000 2.209 56 K HA -0.074 4.248 4.320 0.002 0.000 0.204 56 K C 1.724 178.297 176.600 -0.044 0.000 1.048 56 K CA 1.310 57.564 56.287 -0.055 0.000 0.940 56 K CB -0.132 32.339 32.500 -0.048 0.000 0.729 56 K HN 0.310 nan 8.250 nan 0.000 0.451 57 A N 0.518 123.318 122.820 -0.034 0.000 2.238 57 A HA 0.044 4.366 4.320 0.002 0.000 0.210 57 A C 0.864 178.445 177.584 -0.004 0.000 1.179 57 A CA -0.089 51.938 52.037 -0.017 0.000 0.827 57 A CB 0.238 19.233 19.000 -0.009 0.000 0.856 57 A HN 0.133 nan 8.150 nan 0.000 0.488 58 S N 0.137 115.828 115.700 -0.015 0.000 2.430 58 S HA 0.184 4.655 4.470 0.002 0.000 0.282 58 S C 0.827 175.436 174.600 0.015 0.000 1.186 58 S CA -0.161 58.047 58.200 0.013 0.000 1.060 58 S CB 0.745 63.940 63.200 -0.008 0.000 0.966 58 S HN 0.431 nan 8.310 nan 0.000 0.501 59 E N 3.725 123.952 120.200 0.045 0.000 2.208 59 E HA -0.057 4.295 4.350 0.002 0.000 0.193 59 E C 1.064 177.713 176.600 0.081 0.000 0.988 59 E CA 1.255 57.683 56.400 0.047 0.000 0.828 59 E CB 0.016 29.745 29.700 0.048 0.000 0.763 59 E HN 0.812 nan 8.360 nan 0.000 0.478 60 D N -0.505 119.975 120.400 0.133 0.000 2.117 60 D HA -0.111 4.530 4.640 0.002 0.000 0.198 60 D C 1.809 178.254 176.300 0.241 0.000 0.982 60 D CA 0.675 54.815 54.000 0.233 0.000 0.828 60 D CB -0.017 40.993 40.800 0.350 0.000 0.967 60 D HN 0.192 nan 8.370 nan 0.000 0.464 61 L N 0.568 121.798 121.223 0.012 0.000 2.046 61 L HA -0.175 4.166 4.340 0.002 0.000 0.208 61 L C 2.131 178.944 176.870 -0.095 0.000 1.077 61 L CA 1.454 56.084 54.840 -0.349 0.000 0.747 61 L CB -0.170 41.551 42.059 -0.563 0.000 0.896 61 L HN -0.062 nan 8.230 nan 0.000 0.432 62 K N -0.103 120.275 120.400 -0.037 0.000 2.097 62 K HA -0.208 4.114 4.320 0.002 0.000 0.206 62 K C 2.064 178.685 176.600 0.035 0.000 1.049 62 K CA 1.409 57.688 56.287 -0.015 0.000 0.933 62 K CB -0.001 32.491 32.500 -0.013 0.000 0.717 62 K HN 0.295 nan 8.250 nan 0.000 0.442 63 K N -0.605 119.847 120.400 0.087 0.000 2.057 63 K HA -0.202 4.119 4.320 0.002 0.000 0.207 63 K C 2.192 178.887 176.600 0.158 0.000 1.049 63 K CA 1.698 58.055 56.287 0.116 0.000 0.931 63 K CB -0.296 32.289 32.500 0.141 0.000 0.714 63 K HN 0.319 nan 8.250 nan 0.000 0.440 64 H N 0.243 119.394 119.070 0.135 0.000 2.389 64 H HA -0.030 4.527 4.556 0.002 0.000 0.299 64 H C 1.962 177.361 175.328 0.119 0.000 1.081 64 H CA 1.749 57.910 56.048 0.187 0.000 1.345 64 H CB -0.374 29.598 29.762 0.349 0.000 1.393 64 H HN 0.244 nan 8.280 nan 0.000 0.520 65 G N -0.207 108.594 108.800 0.001 0.000 2.422 65 G HA2 -0.222 3.740 3.960 0.002 0.000 0.218 65 G HA3 -0.222 3.740 3.960 0.002 0.000 0.218 65 G C 1.808 176.675 174.900 -0.056 0.000 1.146 65 G CA 1.095 46.154 45.100 -0.067 0.000 0.769 65 G HN 0.379 nan 8.290 nan 0.000 0.547 66 V N 0.859 120.760 119.914 -0.022 0.000 2.343 66 V HA -0.180 3.941 4.120 0.002 0.000 0.247 66 V C 3.145 179.234 176.094 -0.008 0.000 1.051 66 V CA 2.336 64.632 62.300 -0.007 0.000 1.036 66 V CB -0.907 30.924 31.823 0.013 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 T N 0.093 114.632 114.554 -0.026 0.000 2.684 67 T HA -0.188 4.163 4.350 0.002 0.000 0.267 67 T C 1.952 176.619 174.700 -0.056 0.000 1.036 67 T CA 1.806 63.892 62.100 -0.024 0.000 1.148 67 T CB -0.276 68.587 68.868 -0.008 0.000 0.863 67 T HN 0.274 nan 8.240 nan 0.000 0.436 68 V N 1.453 121.271 119.914 -0.160 0.000 2.255 68 V HA -0.126 3.995 4.120 0.002 0.000 0.247 68 V C 2.503 178.601 176.094 0.006 0.000 1.051 68 V CA 1.571 63.818 62.300 -0.089 0.000 1.018 68 V CB -0.635 31.124 31.823 -0.106 0.000 0.641 68 V HN 0.442 nan 8.190 nan 0.000 0.445 69 L N -0.535 120.710 121.223 0.038 0.000 2.156 69 L HA -0.124 4.217 4.340 0.002 0.000 0.208 69 L C 2.604 179.596 176.870 0.204 0.000 1.095 69 L CA 1.621 56.556 54.840 0.159 0.000 0.770 69 L CB -0.894 41.226 42.059 0.102 0.000 0.914 69 L HN 0.386 nan 8.230 nan 0.000 0.439 70 T N 0.108 114.727 114.554 0.108 0.000 2.746 70 T HA -0.165 4.187 4.350 0.002 0.000 0.267 70 T C 2.015 176.758 174.700 0.072 0.000 1.039 70 T CA 1.391 63.551 62.100 0.100 0.000 1.142 70 T CB -0.159 68.745 68.868 0.061 0.000 0.866 70 T HN 0.442 nan 8.240 nan 0.000 0.444 71 A N 1.047 123.893 122.820 0.043 0.000 1.898 71 A HA 0.037 4.358 4.320 0.002 0.000 0.216 71 A C 2.228 179.785 177.584 -0.045 0.000 1.181 71 A CA 1.135 53.181 52.037 0.016 0.000 0.620 71 A CB -0.701 18.317 19.000 0.030 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 L N 0.038 121.214 121.223 -0.079 0.000 2.072 72 L HA 0.063 4.404 4.340 0.002 0.000 0.205 72 L C 2.377 179.047 176.870 -0.334 0.000 1.079 72 L CA 2.209 56.899 54.840 -0.250 0.000 0.752 72 L CB -1.063 40.843 42.059 -0.256 0.000 0.906 72 L HN 0.284 nan 8.230 nan 0.000 0.436 73 G N -0.966 107.745 108.800 -0.148 0.000 2.442 73 G HA2 -0.262 3.699 3.960 0.002 0.000 0.219 73 G HA3 -0.262 3.699 3.960 0.002 0.000 0.219 73 G C 1.587 176.390 174.900 -0.161 0.000 1.141 73 G CA 0.776 45.741 45.100 -0.226 0.000 0.763 73 G HN 0.622 nan 8.290 nan 0.000 0.554 74 A N 0.502 123.284 122.820 -0.063 0.000 1.930 74 A HA 0.108 4.430 4.320 0.002 0.000 0.217 74 A C 2.374 179.916 177.584 -0.070 0.000 1.175 74 A CA 1.115 53.127 52.037 -0.042 0.000 0.627 74 A CB -0.274 18.724 19.000 -0.004 0.000 0.815 74 A HN 0.383 nan 8.150 nan 0.000 0.443 75 I N -0.414 120.097 120.570 -0.099 0.000 2.202 75 I HA -0.236 3.935 4.170 0.002 0.000 0.242 75 I C 2.292 178.358 176.117 -0.085 0.000 1.091 75 I CA 1.098 62.359 61.300 -0.064 0.000 1.368 75 I CB -0.285 37.652 38.000 -0.105 0.000 1.058 75 I HN 0.270 nan 8.210 nan 0.000 0.410 76 L N 0.314 121.411 121.223 -0.210 0.000 2.131 76 L HA -0.207 4.134 4.340 0.002 0.000 0.210 76 L C 2.286 179.012 176.870 -0.240 0.000 1.092 76 L CA 1.377 56.110 54.840 -0.179 0.000 0.759 76 L CB -0.530 41.312 42.059 -0.362 0.000 0.903 76 L HN 0.160 nan 8.230 nan 0.000 0.435 77 K N -0.321 119.951 120.400 -0.213 0.000 2.439 77 K HA -0.074 4.247 4.320 0.002 0.000 0.197 77 K C 1.733 178.205 176.600 -0.213 0.000 1.041 77 K CA 0.462 56.642 56.287 -0.177 0.000 0.970 77 K CB 0.167 32.611 32.500 -0.093 0.000 0.773 77 K HN 0.083 nan 8.250 nan 0.000 0.479 78 K N 0.787 121.063 120.400 -0.207 0.000 2.418 78 K HA 0.008 4.329 4.320 0.002 0.000 0.195 78 K C -0.039 176.359 176.600 -0.338 0.000 1.035 78 K CA 0.382 56.566 56.287 -0.172 0.000 1.003 78 K CB 0.180 32.656 32.500 -0.040 0.000 0.793 78 K HN 0.052 nan 8.250 nan 0.000 0.494 79 K N -0.031 119.901 120.400 -0.779 0.000 3.148 79 K HA -0.260 4.061 4.320 0.002 0.000 0.267 79 K C 0.671 176.706 176.600 -0.941 0.000 0.996 79 K CA 0.289 55.555 56.287 -1.701 0.000 0.737 79 K CB -1.796 29.899 32.500 -1.342 0.000 1.308 79 K HN 0.511 nan 8.250 nan 0.000 0.470 80 G N -0.519 107.986 108.800 -0.492 0.000 2.279 80 G HA2 -0.301 3.660 3.960 0.002 0.000 0.223 80 G HA3 -0.301 3.660 3.960 0.002 0.000 0.223 80 G C -0.085 174.343 174.900 -0.787 0.000 1.015 80 G CA 0.213 45.050 45.100 -0.438 0.000 0.621 80 G HN 0.564 nan 8.290 nan 0.000 0.506 81 H N 1.379 120.239 119.070 -0.350 0.000 2.640 81 H HA 0.458 5.016 4.556 0.003 0.000 0.220 81 H C 1.326 176.577 175.328 -0.128 0.000 1.852 81 H CA 0.444 56.355 56.048 -0.230 0.000 1.275 81 H CB -0.482 29.186 29.762 -0.157 0.000 1.675 81 H HN 0.778 nan 8.280 nan 0.000 0.523 82 H N -1.208 117.882 119.070 0.033 0.000 2.674 82 H HA 0.159 4.716 4.556 0.002 0.000 0.274 82 H C 0.491 175.843 175.328 0.040 0.000 1.121 82 H CA -0.162 55.906 56.048 0.033 0.000 1.132 82 H CB 0.560 30.345 29.762 0.038 0.000 1.606 82 H HN 0.262 nan 8.280 nan 0.000 0.558 83 E N 2.479 122.812 120.200 0.222 0.000 2.086 83 E HA -0.204 4.147 4.350 0.002 0.000 0.200 83 E C 2.440 179.107 176.600 0.112 0.000 1.012 83 E CA 1.962 58.458 56.400 0.160 0.000 0.812 83 E CB -0.246 29.508 29.700 0.090 0.000 0.743 83 E HN 0.610 nan 8.360 nan 0.000 0.453 84 A N 0.650 123.524 122.820 0.091 0.000 1.930 84 A HA -0.182 4.140 4.320 0.002 0.000 0.217 84 A C 1.953 179.577 177.584 0.066 0.000 1.175 84 A CA 1.613 53.689 52.037 0.065 0.000 0.627 84 A CB -0.409 18.620 19.000 0.050 0.000 0.815 84 A HN 0.156 nan 8.150 nan 0.000 0.443 85 E N -0.566 119.683 120.200 0.080 0.000 2.152 85 E HA -0.063 4.289 4.350 0.002 0.000 0.192 85 E C 1.708 178.347 176.600 0.065 0.000 0.983 85 E CA 0.597 57.039 56.400 0.069 0.000 0.818 85 E CB -0.208 29.534 29.700 0.070 0.000 0.758 85 E HN 0.426 nan 8.360 nan 0.000 0.467 86 L N 0.754 122.015 121.223 0.064 0.000 2.156 86 L HA -0.086 4.255 4.340 0.002 0.000 0.208 86 L C 1.729 178.621 176.870 0.035 0.000 1.095 86 L CA 1.568 56.426 54.840 0.030 0.000 0.770 86 L CB -0.172 41.879 42.059 -0.013 0.000 0.914 86 L HN -0.034 nan 8.230 nan 0.000 0.439 87 K N -0.276 120.151 120.400 0.046 0.000 2.002 87 K HA -0.126 4.196 4.320 0.002 0.000 0.209 87 K C -0.476 176.150 176.600 0.044 0.000 1.048 87 K CA 1.805 58.116 56.287 0.040 0.000 0.930 87 K CB -1.237 31.286 32.500 0.038 0.000 0.714 87 K HN 0.305 nan 8.250 nan 0.000 0.438 88 P HA -0.180 nan 4.420 nan 0.000 0.220 88 P C 1.375 178.733 177.300 0.096 0.000 1.148 88 P CA 1.079 64.216 63.100 0.061 0.000 0.803 88 P CB 0.066 31.804 31.700 0.064 0.000 0.782 89 L N -0.309 120.976 121.223 0.103 0.000 2.027 89 L HA -0.095 4.246 4.340 0.002 0.000 0.206 89 L C 2.370 179.330 176.870 0.150 0.000 1.074 89 L CA 2.048 56.967 54.840 0.131 0.000 0.745 89 L CB -1.149 40.944 42.059 0.057 0.000 0.898 89 L HN -0.047 nan 8.230 nan 0.000 0.433 90 A N -0.644 122.232 122.820 0.093 0.000 1.877 90 A HA -0.298 4.023 4.320 0.002 0.000 0.216 90 A C 2.192 179.803 177.584 0.045 0.000 1.186 90 A CA 1.843 53.960 52.037 0.132 0.000 0.620 90 A CB -0.645 18.419 19.000 0.107 0.000 0.822 90 A HN 0.604 nan 8.150 nan 0.000 0.443 91 Q N 0.258 120.069 119.800 0.019 0.000 2.050 91 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 91 Q C 2.301 178.251 176.000 -0.084 0.000 0.980 91 Q CA 2.489 58.263 55.803 -0.048 0.000 0.840 91 Q CB -0.204 28.519 28.738 -0.026 0.000 0.898 91 Q HN 0.790 nan 8.270 nan 0.000 0.424 92 S N -1.024 114.669 115.700 -0.011 0.000 2.387 92 S HA -0.154 4.317 4.470 0.002 0.000 0.226 92 S C 1.523 175.957 174.600 -0.276 0.000 1.026 92 S CA 1.188 59.288 58.200 -0.166 0.000 0.972 92 S CB -0.496 62.668 63.200 -0.061 0.000 0.814 92 S HN 0.511 nan 8.310 nan 0.000 0.477 93 H N 1.707 120.746 119.070 -0.051 0.000 2.428 93 H HA 0.393 4.950 4.556 0.002 0.000 0.296 93 H C 2.405 177.568 175.328 -0.275 0.000 1.062 93 H CA 1.197 57.266 56.048 0.035 0.000 1.350 93 H CB -0.443 29.436 29.762 0.195 0.000 1.403 93 H HN 0.589 nan 8.280 nan 0.000 0.533 94 A N -0.458 122.076 122.820 -0.476 0.000 1.903 94 A HA -0.070 4.252 4.320 0.002 0.000 0.213 94 A C 2.151 179.428 177.584 -0.512 0.000 1.185 94 A CA 1.745 53.149 52.037 -1.056 0.000 0.628 94 A CB -0.347 17.878 19.000 -1.292 0.000 0.830 94 A HN 0.411 nan 8.150 nan 0.000 0.446 95 T N -1.279 113.087 114.554 -0.314 0.000 3.033 95 T HA 0.083 4.434 4.350 0.002 0.000 0.248 95 T C 1.924 176.512 174.700 -0.187 0.000 1.040 95 T CA 1.160 63.151 62.100 -0.182 0.000 1.133 95 T CB 0.107 68.884 68.868 -0.150 0.000 0.895 95 T HN 0.461 nan 8.240 nan 0.000 0.465 96 K N 0.301 120.515 120.400 -0.309 0.000 2.063 96 K HA -0.014 4.308 4.320 0.002 0.000 0.204 96 K C 2.134 178.543 176.600 -0.317 0.000 1.039 96 K CA 0.696 56.766 56.287 -0.361 0.000 0.957 96 K CB 0.060 32.229 32.500 -0.553 0.000 0.764 96 K HN 0.278 nan 8.250 nan 0.000 0.447 97 H N 0.475 119.432 119.070 -0.188 0.000 2.512 97 H HA 0.123 4.680 4.556 0.002 0.000 0.279 97 H C 0.102 175.345 175.328 -0.142 0.000 0.999 97 H CA 0.668 56.590 56.048 -0.210 0.000 1.283 97 H CB 0.322 29.871 29.762 -0.354 0.000 1.421 97 H HN 0.075 nan 8.280 nan 0.000 0.554 98 K N 0.283 120.651 120.400 -0.054 0.000 3.162 98 K HA -0.105 4.216 4.320 0.002 0.000 0.268 98 K C -1.013 175.605 176.600 0.031 0.000 1.062 98 K CA 0.119 56.416 56.287 0.018 0.000 0.769 98 K CB -1.711 30.837 32.500 0.080 0.000 1.274 98 K HN 0.188 nan 8.250 nan 0.000 0.478 99 I N 1.896 122.446 120.570 -0.033 0.000 2.301 99 I HA 0.184 4.355 4.170 0.002 0.000 0.292 99 I C -1.618 174.507 176.117 0.012 0.000 1.046 99 I CA -2.778 58.542 61.300 0.034 0.000 1.282 99 I CB 0.189 38.304 38.000 0.191 0.000 1.409 99 I HN 0.003 nan 8.210 nan 0.000 0.484 100 P HA 0.143 nan 4.420 nan 0.000 0.269 100 P C 1.441 178.670 177.300 -0.120 0.000 1.209 100 P CA -0.232 62.845 63.100 -0.040 0.000 0.776 100 P CB 1.032 32.552 31.700 -0.301 0.000 0.876 101 I N 0.619 121.143 120.570 -0.076 0.000 2.248 101 I HA -0.305 3.867 4.170 0.002 0.000 0.248 101 I C 2.040 178.037 176.117 -0.200 0.000 1.107 101 I CA 2.028 63.185 61.300 -0.239 0.000 1.373 101 I CB -1.152 36.695 38.000 -0.254 0.000 1.055 101 I HN 0.270 nan 8.210 nan 0.000 0.418 102 K N 1.230 121.510 120.400 -0.201 0.000 2.152 102 K HA -0.214 4.107 4.320 0.002 0.000 0.206 102 K C 1.993 178.328 176.600 -0.442 0.000 1.048 102 K CA 1.702 57.809 56.287 -0.301 0.000 0.933 102 K CB -0.478 31.872 32.500 -0.249 0.000 0.721 102 K HN 0.366 nan 8.250 nan 0.000 0.447 103 Y N 0.998 121.059 120.300 -0.399 0.000 2.509 103 Y HA 0.004 4.556 4.550 0.002 0.000 0.293 103 Y C 1.631 177.465 175.900 -0.110 0.000 1.133 103 Y CA 0.413 58.343 58.100 -0.283 0.000 1.283 103 Y CB -0.557 37.936 38.460 0.055 0.000 1.001 103 Y HN 0.220 nan 8.280 nan 0.000 0.555 104 N N 0.425 119.149 118.700 0.040 0.000 2.309 104 N HA -0.134 4.607 4.740 0.002 0.000 0.182 104 N C 1.615 177.155 175.510 0.050 0.000 1.018 104 N CA 0.966 54.057 53.050 0.069 0.000 0.876 104 N CB -0.125 38.358 38.487 -0.006 0.000 0.972 104 N HN 0.501 nan 8.380 nan 0.000 0.434 105 E N -0.324 119.834 120.200 -0.069 0.000 2.107 105 E HA -0.065 4.286 4.350 0.002 0.000 0.191 105 E C 1.359 178.030 176.600 0.118 0.000 0.982 105 E CA 0.609 57.001 56.400 -0.014 0.000 0.809 105 E CB -0.050 29.595 29.700 -0.091 0.000 0.756 105 E HN 0.210 nan 8.360 nan 0.000 0.459 106 F N 0.567 120.498 119.950 -0.033 0.000 2.134 106 F HA -0.131 4.398 4.527 0.002 0.000 0.299 106 F C 2.260 178.059 175.800 -0.001 0.000 1.097 106 F CA 0.628 58.544 58.000 -0.139 0.000 1.264 106 F CB -0.730 38.041 39.000 -0.382 0.000 1.001 106 F HN 0.043 nan 8.300 nan 0.000 0.479 107 I N -0.991 119.717 120.570 0.229 0.000 2.546 107 I HA -0.226 3.946 4.170 0.002 0.000 0.255 107 I C 2.235 178.436 176.117 0.139 0.000 1.163 107 I CA 0.791 62.188 61.300 0.162 0.000 1.457 107 I CB -0.214 37.883 38.000 0.162 0.000 1.092 107 I HN -0.034 nan 8.210 nan 0.000 0.434 108 S N 0.493 116.282 115.700 0.147 0.000 2.368 108 S HA -0.267 4.204 4.470 0.002 0.000 0.225 108 S C 1.871 176.559 174.600 0.147 0.000 1.030 108 S CA 1.757 60.037 58.200 0.133 0.000 0.999 108 S CB -0.346 62.931 63.200 0.128 0.000 0.844 108 S HN 0.590 nan 8.310 nan 0.000 0.459 109 E N 1.415 121.714 120.200 0.165 0.000 2.085 109 E HA -0.186 4.165 4.350 0.002 0.000 0.194 109 E C 2.090 178.791 176.600 0.169 0.000 0.994 109 E CA 1.190 57.694 56.400 0.174 0.000 0.801 109 E CB -0.278 29.543 29.700 0.201 0.000 0.743 109 E HN 0.473 nan 8.360 nan 0.000 0.453 110 A N 0.962 123.867 122.820 0.142 0.000 1.930 110 A HA -0.101 4.221 4.320 0.002 0.000 0.217 110 A C 2.177 179.838 177.584 0.128 0.000 1.175 110 A CA 1.110 53.210 52.037 0.106 0.000 0.627 110 A CB -0.501 18.525 19.000 0.044 0.000 0.815 110 A HN 0.339 nan 8.150 nan 0.000 0.443 111 I N -0.421 120.222 120.570 0.122 0.000 2.179 111 I HA -0.257 3.915 4.170 0.002 0.000 0.242 111 I C 2.274 178.460 176.117 0.114 0.000 1.088 111 I CA 1.383 62.754 61.300 0.119 0.000 1.357 111 I CB -0.276 37.802 38.000 0.130 0.000 1.051 111 I HN 0.286 nan 8.210 nan 0.000 0.409 112 I N -0.099 120.572 120.570 0.169 0.000 2.286 112 I HA -0.348 3.823 4.170 0.002 0.000 0.248 112 I C 2.618 178.861 176.117 0.209 0.000 1.115 112 I CA 1.577 63.018 61.300 0.235 0.000 1.392 112 I CB -0.524 37.651 38.000 0.292 0.000 1.065 112 I HN 0.298 nan 8.210 nan 0.000 0.418 113 H N 0.424 119.559 119.070 0.108 0.000 2.321 113 H HA -0.152 4.405 4.556 0.002 0.000 0.300 113 H C 2.179 177.555 175.328 0.080 0.000 1.087 113 H CA 2.158 58.263 56.048 0.095 0.000 1.319 113 H CB -0.042 29.753 29.762 0.054 0.000 1.379 113 H HN 0.038 nan 8.280 nan 0.000 0.501 114 V N 0.739 120.733 119.914 0.133 0.000 2.358 114 V HA -0.222 3.899 4.120 0.002 0.000 0.246 114 V C 2.616 178.667 176.094 -0.072 0.000 1.047 114 V CA 1.700 64.016 62.300 0.026 0.000 1.035 114 V CB -0.517 31.335 31.823 0.049 0.000 0.658 114 V HN 0.437 nan 8.190 nan 0.000 0.452 115 L N -0.439 120.707 121.223 -0.129 0.000 2.083 115 L HA -0.206 4.135 4.340 0.002 0.000 0.209 115 L C 2.568 179.258 176.870 -0.300 0.000 1.083 115 L CA 2.100 56.763 54.840 -0.295 0.000 0.752 115 L CB -0.905 40.603 42.059 -0.919 0.000 0.899 115 L HN 0.472 nan 8.230 nan 0.000 0.433 116 H N 0.032 118.956 119.070 -0.244 0.000 2.353 116 H HA -0.129 4.429 4.556 0.003 0.000 0.300 116 H C 2.353 177.642 175.328 -0.066 0.000 1.090 116 H CA 1.910 58.002 56.048 0.072 0.000 1.327 116 H CB 0.192 30.049 29.762 0.159 0.000 1.383 116 H HN 0.152 nan 8.280 nan 0.000 0.508 117 S N -0.082 115.510 115.700 -0.179 0.000 2.371 117 S HA -0.030 4.442 4.470 0.002 0.000 0.224 117 S C 1.986 176.425 174.600 -0.267 0.000 1.029 117 S CA 1.182 59.236 58.200 -0.243 0.000 0.978 117 S CB 0.009 63.078 63.200 -0.218 0.000 0.833 117 S HN 0.468 nan 8.310 nan 0.000 0.466 118 R N 0.079 120.384 120.500 -0.325 0.000 2.223 118 R HA 0.148 4.490 4.340 0.002 0.000 0.198 118 R C 0.157 176.033 176.300 -0.706 0.000 0.984 118 R CA 0.627 56.407 56.100 -0.533 0.000 1.018 118 R CB 0.154 30.040 30.300 -0.690 0.000 0.945 118 R HN 0.423 nan 8.270 nan 0.000 0.479 119 H N -0.129 118.884 119.070 -0.095 0.000 2.624 119 H HA 0.183 4.740 4.556 0.002 0.000 0.233 119 H C -1.951 173.386 175.328 0.016 0.000 1.376 119 H CA -1.674 54.350 56.048 -0.040 0.000 1.137 119 H CB 0.958 30.694 29.762 -0.044 0.000 1.867 119 H HN 0.071 nan 8.280 nan 0.000 0.547 120 P HA -0.102 nan 4.420 nan 0.000 0.218 120 P C 1.767 179.112 177.300 0.076 0.000 1.149 120 P CA 1.139 64.235 63.100 -0.007 0.000 0.817 120 P CB 0.020 31.648 31.700 -0.119 0.000 0.785 121 G N -0.364 108.484 108.800 0.081 0.000 2.484 121 G HA2 -0.149 3.812 3.960 0.002 0.000 0.218 121 G HA3 -0.149 3.812 3.960 0.002 0.000 0.218 121 G C 1.377 176.364 174.900 0.144 0.000 1.130 121 G CA 0.307 45.462 45.100 0.092 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 N N -0.773 118.050 118.700 0.204 0.000 2.177 122 N HA 0.156 4.898 4.740 0.002 0.000 0.218 122 N C -0.806 174.913 175.510 0.347 0.000 1.182 122 N CA -0.261 52.944 53.050 0.259 0.000 0.882 122 N CB 0.776 39.386 38.487 0.205 0.000 1.052 122 N HN 0.206 nan 8.380 nan 0.000 0.519 123 F N 1.064 121.078 119.950 0.107 0.000 2.576 123 F HA 0.445 4.974 4.527 0.002 0.000 0.365 123 F C 0.906 176.770 175.800 0.107 0.000 1.506 123 F CA -0.961 57.108 58.000 0.114 0.000 1.113 123 F CB 0.108 39.191 39.000 0.138 0.000 1.293 123 F HN -0.182 nan 8.300 nan 0.000 0.540 124 G N 0.455 109.270 108.800 0.025 0.000 2.611 124 G HA2 0.341 4.302 3.960 0.002 0.000 0.273 124 G HA3 0.341 4.302 3.960 0.002 0.000 0.273 124 G C 1.104 175.921 174.900 -0.137 0.000 1.305 124 G CA 0.025 45.112 45.100 -0.022 0.000 1.010 124 G HN 0.518 nan 8.290 nan 0.000 0.509 125 A N -0.499 122.269 122.820 -0.087 0.000 1.883 125 A HA -0.111 4.210 4.320 0.002 0.000 0.217 125 A C 2.032 179.530 177.584 -0.143 0.000 1.186 125 A CA 2.326 54.298 52.037 -0.108 0.000 0.624 125 A CB -0.540 18.425 19.000 -0.058 0.000 0.822 125 A HN 0.552 nan 8.150 nan 0.000 0.444 126 D N -0.068 120.267 120.400 -0.108 0.000 2.117 126 D HA -0.032 4.609 4.640 0.002 0.000 0.198 126 D C 2.212 178.430 176.300 -0.137 0.000 0.982 126 D CA 1.517 55.455 54.000 -0.102 0.000 0.828 126 D CB -0.479 40.283 40.800 -0.065 0.000 0.967 126 D HN 0.440 nan 8.370 nan 0.000 0.464 127 A N 0.719 123.441 122.820 -0.163 0.000 1.969 127 A HA -0.208 4.114 4.320 0.002 0.000 0.218 127 A C 2.129 179.480 177.584 -0.389 0.000 1.169 127 A CA 1.550 53.484 52.037 -0.172 0.000 0.635 127 A CB -0.588 18.375 19.000 -0.062 0.000 0.810 127 A HN 0.232 nan 8.150 nan 0.000 0.445 128 Q N -0.618 118.773 119.800 -0.683 0.000 2.123 128 Q HA -0.065 4.276 4.340 0.002 0.000 0.199 128 Q C 2.018 177.853 176.000 -0.274 0.000 0.966 128 Q CA 1.346 56.679 55.803 -0.784 0.000 0.845 128 Q CB -0.456 27.852 28.738 -0.716 0.000 0.907 128 Q HN 0.566 nan 8.270 nan 0.000 0.439 129 G N 0.313 108.990 108.800 -0.206 0.000 2.418 129 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 129 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 129 G C 1.429 176.260 174.900 -0.114 0.000 1.158 129 G CA 0.810 45.836 45.100 -0.123 0.000 0.771 129 G HN 0.478 nan 8.290 nan 0.000 0.545 130 A N 0.242 122.985 122.820 -0.128 0.000 1.898 130 A HA 0.051 4.372 4.320 0.002 0.000 0.216 130 A C 2.311 179.825 177.584 -0.118 0.000 1.181 130 A CA 2.148 54.100 52.037 -0.142 0.000 0.620 130 A CB -0.341 18.584 19.000 -0.124 0.000 0.819 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N 0.458 120.046 119.600 -0.021 0.000 2.132 131 M HA -0.109 4.372 4.480 0.002 0.000 0.263 131 M C 1.704 178.032 176.300 0.046 0.000 1.065 131 M CA 2.158 57.504 55.300 0.077 0.000 1.122 131 M CB -0.694 32.098 32.600 0.320 0.000 1.365 131 M HN 0.503 nan 8.290 nan 0.000 0.411 132 N N 0.040 118.759 118.700 0.031 0.000 2.069 132 N HA -0.191 4.550 4.740 0.002 0.000 0.191 132 N C 1.659 177.162 175.510 -0.013 0.000 1.031 132 N CA 1.813 54.878 53.050 0.025 0.000 0.852 132 N CB -0.146 38.347 38.487 0.010 0.000 1.018 132 N HN 0.412 nan 8.380 nan 0.000 0.423 133 K N -0.414 119.947 120.400 -0.065 0.000 2.032 133 K HA -0.106 4.215 4.320 0.002 0.000 0.209 133 K C 1.946 178.479 176.600 -0.111 0.000 1.048 133 K CA 1.333 57.560 56.287 -0.100 0.000 0.927 133 K CB -0.301 32.100 32.500 -0.164 0.000 0.712 133 K HN 0.316 nan 8.250 nan 0.000 0.441 134 A N 0.980 123.701 122.820 -0.164 0.000 1.902 134 A HA -0.143 4.179 4.320 0.002 0.000 0.217 134 A C 2.039 179.648 177.584 0.041 0.000 1.181 134 A CA 1.311 53.270 52.037 -0.129 0.000 0.623 134 A CB -0.519 18.386 19.000 -0.158 0.000 0.818 134 A HN 0.224 nan 8.150 nan 0.000 0.443 135 L N -0.841 120.406 121.223 0.040 0.000 2.179 135 L HA -0.118 4.223 4.340 0.002 0.000 0.208 135 L C 2.497 179.461 176.870 0.156 0.000 1.096 135 L CA 1.028 55.932 54.840 0.108 0.000 0.779 135 L CB -0.521 41.586 42.059 0.081 0.000 0.922 135 L HN 0.460 nan 8.230 nan 0.000 0.443 136 E N 0.215 120.461 120.200 0.078 0.000 2.077 136 E HA -0.252 4.099 4.350 0.002 0.000 0.193 136 E C 2.122 178.753 176.600 0.051 0.000 0.989 136 E CA 1.053 57.482 56.400 0.048 0.000 0.800 136 E CB -0.166 29.542 29.700 0.013 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.933 122.202 121.223 0.077 0.000 1.989 137 L HA -0.202 4.139 4.340 0.002 0.000 0.211 137 L C 2.220 179.180 176.870 0.151 0.000 1.071 137 L CA 1.656 56.568 54.840 0.119 0.000 0.749 137 L CB -0.680 41.484 42.059 0.174 0.000 0.890 137 L HN 0.080 nan 8.230 nan 0.000 0.431 138 F N 0.504 120.463 119.950 0.015 0.000 2.065 138 F HA -0.267 4.261 4.527 0.003 0.000 0.298 138 F C 2.590 178.325 175.800 -0.109 0.000 1.112 138 F CA 2.018 59.958 58.000 -0.099 0.000 1.212 138 F CB -0.415 38.517 39.000 -0.113 0.000 0.975 138 F HN 0.026 nan 8.300 nan 0.000 0.476 139 R N 0.309 120.683 120.500 -0.211 0.000 2.091 139 R HA -0.217 4.124 4.340 0.002 0.000 0.238 139 R C 2.377 178.504 176.300 -0.288 0.000 1.136 139 R CA 1.890 57.798 56.100 -0.320 0.000 0.959 139 R CB -0.546 29.690 30.300 -0.106 0.000 0.856 139 R HN 0.351 nan 8.270 nan 0.000 0.437 140 K N 0.839 121.144 120.400 -0.157 0.000 2.026 140 K HA -0.170 4.152 4.320 0.002 0.000 0.208 140 K C 1.417 177.943 176.600 -0.124 0.000 1.048 140 K CA 2.014 58.234 56.287 -0.112 0.000 0.929 140 K CB 0.007 32.480 32.500 -0.045 0.000 0.713 140 K HN -0.019 nan 8.250 nan 0.000 0.439 141 D N 0.717 121.048 120.400 -0.116 0.000 2.117 141 D HA -0.129 4.513 4.640 0.002 0.000 0.197 141 D C 1.898 178.086 176.300 -0.188 0.000 0.987 141 D CA 0.850 54.798 54.000 -0.087 0.000 0.829 141 D CB -0.018 40.802 40.800 0.033 0.000 0.961 141 D HN 0.221 nan 8.370 nan 0.000 0.460 142 I N 0.867 121.202 120.570 -0.391 0.000 2.315 142 I HA -0.189 3.983 4.170 0.002 0.000 0.248 142 I C 2.254 178.165 176.117 -0.344 0.000 1.117 142 I CA 0.637 61.682 61.300 -0.425 0.000 1.404 142 I CB -0.547 37.007 38.000 -0.743 0.000 1.071 142 I HN -0.098 nan 8.210 nan 0.000 0.419 143 A N 0.769 123.377 122.820 -0.352 0.000 1.933 143 A HA -0.137 4.185 4.320 0.002 0.000 0.218 143 A C 2.538 180.077 177.584 -0.074 0.000 1.175 143 A CA 1.782 53.657 52.037 -0.270 0.000 0.628 143 A CB -0.610 18.264 19.000 -0.210 0.000 0.814 143 A HN 0.430 nan 8.150 nan 0.000 0.444 144 A N -0.524 122.260 122.820 -0.061 0.000 1.930 144 A HA -0.087 4.234 4.320 0.002 0.000 0.217 144 A C 2.019 179.622 177.584 0.031 0.000 1.175 144 A CA 2.006 54.039 52.037 -0.006 0.000 0.627 144 A CB -0.312 18.681 19.000 -0.012 0.000 0.815 144 A HN 0.337 nan 8.150 nan 0.000 0.443 145 K N -0.900 119.518 120.400 0.029 0.000 2.097 145 K HA -0.069 4.252 4.320 0.002 0.000 0.206 145 K C 1.638 178.325 176.600 0.144 0.000 1.049 145 K CA 1.142 57.470 56.287 0.069 0.000 0.933 145 K CB -0.757 31.776 32.500 0.056 0.000 0.717 145 K HN 0.548 nan 8.250 nan 0.000 0.442 146 Y N 1.296 121.568 120.300 -0.047 0.000 2.128 146 Y HA -0.248 4.303 4.550 0.002 0.000 0.284 146 Y C 2.337 178.262 175.900 0.043 0.000 1.154 146 Y CA 1.599 59.690 58.100 -0.016 0.000 1.149 146 Y CB -0.502 37.946 38.460 -0.020 0.000 0.976 146 Y HN 0.086 nan 8.280 nan 0.000 0.505 147 K N 0.438 120.955 120.400 0.194 0.000 2.026 147 K HA -0.191 4.131 4.320 0.002 0.000 0.208 147 K C 1.913 178.555 176.600 0.069 0.000 1.048 147 K CA 1.897 58.252 56.287 0.113 0.000 0.929 147 K CB -0.232 32.314 32.500 0.076 0.000 0.713 147 K HN 0.303 nan 8.250 nan 0.000 0.439 148 E N 0.286 120.521 120.200 0.057 0.000 2.130 148 E HA -0.200 4.151 4.350 0.002 0.000 0.196 148 E C 1.819 178.435 176.600 0.025 0.000 0.998 148 E CA 1.433 57.854 56.400 0.035 0.000 0.806 148 E CB -0.089 29.630 29.700 0.032 0.000 0.738 148 E HN 0.372 nan 8.360 nan 0.000 0.459 149 L N -1.011 120.227 121.223 0.026 0.000 2.554 149 L HA 0.110 4.452 4.340 0.002 0.000 0.226 149 L C 1.376 178.247 176.870 0.002 0.000 1.137 149 L CA 0.451 55.289 54.840 -0.002 0.000 0.863 149 L CB 0.263 42.297 42.059 -0.041 0.000 0.985 149 L HN 0.308 nan 8.230 nan 0.000 0.451 150 G N -1.332 107.485 108.800 0.028 0.000 2.148 150 G HA2 -0.344 3.618 3.960 0.002 0.000 0.203 150 G HA3 -0.344 3.618 3.960 0.002 0.000 0.203 150 G C 0.205 175.132 174.900 0.046 0.000 0.993 150 G CA 0.217 45.331 45.100 0.024 0.000 0.661 150 G HN 0.281 nan 8.290 nan 0.000 0.518 151 Y N 0.073 120.325 120.300 -0.081 0.000 2.453 151 Y HA 0.485 5.036 4.550 0.002 0.000 0.273 151 Y C 1.148 177.051 175.900 0.004 0.000 1.130 151 Y CA 1.476 59.522 58.100 -0.090 0.000 1.271 151 Y CB 0.287 38.593 38.460 -0.257 0.000 1.253 151 Y HN 0.393 nan 8.280 nan 0.000 0.512 152 Q N 1.283 121.339 119.800 0.426 0.000 2.670 152 Q HA 0.151 4.493 4.340 0.002 0.000 0.186 152 Q C -0.428 175.740 176.000 0.281 0.000 1.417 152 Q CA 1.431 57.432 55.803 0.330 0.000 0.634 152 Q CB -1.195 27.622 28.738 0.132 0.000 0.753 152 Q HN 1.172 nan 8.270 nan 0.000 0.313 153 G N 0.000 109.047 108.800 0.412 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.232 45.100 0.220 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925