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 2uun_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 K N 2.652 123.008 120.400 -0.075 0.000 2.790 2 K HA -0.118 4.202 4.320 -0.000 0.000 0.244 2 K C -0.477 176.077 176.600 -0.076 0.000 1.188 2 K CA 1.610 57.858 56.287 -0.066 0.000 1.186 2 K CB -0.376 32.093 32.500 -0.052 0.000 1.014 2 K HN 0.555 nan 8.250 nan 0.000 0.523 3 T N 1.462 115.973 114.554 -0.073 0.000 2.900 3 T HA 0.422 4.772 4.350 -0.000 0.000 0.303 3 T C -2.143 172.510 174.700 -0.077 0.000 1.142 3 T CA -1.915 60.141 62.100 -0.074 0.000 1.007 3 T CB 1.947 70.765 68.868 -0.083 0.000 1.156 3 T HN 0.065 nan 8.240 nan 0.000 0.490 4 P HA -0.072 nan 4.420 nan 0.000 0.216 4 P C 1.723 178.955 177.300 -0.113 0.000 1.157 4 P CA 1.092 64.132 63.100 -0.100 0.000 0.880 4 P CB -0.004 31.617 31.700 -0.132 0.000 0.791 5 L N -1.284 119.859 121.223 -0.134 0.000 2.027 5 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 5 L C 2.586 179.409 176.870 -0.078 0.000 1.074 5 L CA 2.346 57.115 54.840 -0.118 0.000 0.745 5 L CB -1.776 40.211 42.059 -0.120 0.000 0.898 5 L HN 0.167 nan 8.230 nan 0.000 0.433 6 T N -4.282 110.229 114.554 -0.071 0.000 2.896 6 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 6 T C 1.511 176.178 174.700 -0.055 0.000 1.050 6 T CA 1.178 63.243 62.100 -0.058 0.000 1.140 6 T CB -0.273 68.560 68.868 -0.059 0.000 0.877 6 T HN 0.119 nan 8.240 nan 0.000 0.457 7 D N 1.838 122.204 120.400 -0.057 0.000 2.123 7 D HA 0.043 4.683 4.640 -0.000 0.000 0.196 7 D C 2.344 178.617 176.300 -0.045 0.000 0.992 7 D CA 1.383 55.354 54.000 -0.048 0.000 0.833 7 D CB -0.529 40.243 40.800 -0.047 0.000 0.954 7 D HN 0.535 nan 8.370 nan 0.000 0.455 8 A N -0.189 122.600 122.820 -0.052 0.000 1.845 8 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 8 A C 2.515 180.073 177.584 -0.043 0.000 1.195 8 A CA 1.672 53.680 52.037 -0.048 0.000 0.616 8 A CB -0.988 17.976 19.000 -0.059 0.000 0.832 8 A HN 0.161 nan 8.150 nan 0.000 0.443 9 V N -0.323 119.563 119.914 -0.046 0.000 2.282 9 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 9 V C 2.804 178.871 176.094 -0.046 0.000 1.057 9 V CA 2.423 64.695 62.300 -0.046 0.000 1.032 9 V CB -0.967 30.828 31.823 -0.046 0.000 0.645 9 V HN 0.584 nan 8.190 nan 0.000 0.447 10 S N -0.300 115.374 115.700 -0.043 0.000 2.374 10 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 10 S C 2.068 176.647 174.600 -0.035 0.000 1.037 10 S CA 2.266 60.443 58.200 -0.039 0.000 1.024 10 S CB -0.382 62.795 63.200 -0.038 0.000 0.861 10 S HN 0.830 nan 8.310 nan 0.000 0.456 11 T N 1.787 116.322 114.554 -0.031 0.000 2.770 11 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 11 T C 2.095 176.781 174.700 -0.025 0.000 1.039 11 T CA 1.067 63.153 62.100 -0.025 0.000 1.142 11 T CB -0.704 68.152 68.868 -0.020 0.000 0.868 11 T HN 0.429 nan 8.240 nan 0.000 0.435 12 A N 2.174 124.977 122.820 -0.027 0.000 1.892 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 12 A C 2.186 179.744 177.584 -0.044 0.000 1.188 12 A CA 2.197 54.217 52.037 -0.028 0.000 0.631 12 A CB -1.036 17.947 19.000 -0.029 0.000 0.822 12 A HN 0.462 nan 8.150 nan 0.000 0.447 13 D N -0.262 120.105 120.400 -0.055 0.000 2.144 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 13 D C 2.316 178.587 176.300 -0.048 0.000 0.984 13 D CA 1.854 55.815 54.000 -0.065 0.000 0.834 13 D CB -0.126 40.635 40.800 -0.065 0.000 0.955 13 D HN 0.503 nan 8.370 nan 0.000 0.465 14 S N -0.930 114.748 115.700 -0.036 0.000 2.453 14 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 14 S C 1.569 176.156 174.600 -0.021 0.000 1.005 14 S CA 0.515 58.698 58.200 -0.027 0.000 0.949 14 S CB -0.282 62.904 63.200 -0.023 0.000 0.774 14 S HN 0.308 nan 8.310 nan 0.000 0.510 15 Q N 0.550 120.338 119.800 -0.020 0.000 2.247 15 Q HA 0.394 4.734 4.340 -0.000 0.000 0.204 15 Q C 1.076 177.069 176.000 -0.011 0.000 0.872 15 Q CA 0.148 55.944 55.803 -0.011 0.000 0.951 15 Q CB 0.283 29.019 28.738 -0.004 0.000 1.099 15 Q HN 0.667 nan 8.270 nan 0.000 0.501 16 G N 2.388 111.172 108.800 -0.028 0.000 2.258 16 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.274 16 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.274 16 G C -0.156 174.724 174.900 -0.033 0.000 1.021 16 G CA 0.651 45.728 45.100 -0.039 0.000 0.798 16 G HN 0.400 nan 8.290 nan 0.000 0.507 17 R N -1.452 119.033 120.500 -0.023 0.000 2.778 17 R HA 0.759 5.099 4.340 -0.000 0.000 0.277 17 R C -0.090 176.215 176.300 0.009 0.000 0.977 17 R CA -1.232 54.890 56.100 0.037 0.000 0.950 17 R CB 1.141 31.486 30.300 0.075 0.000 1.165 17 R HN -0.026 nan 8.270 nan 0.000 0.474 18 F N 0.977 120.920 119.950 -0.012 0.000 2.535 18 F HA 0.078 4.605 4.527 -0.000 0.000 0.332 18 F C 0.945 176.735 175.800 -0.017 0.000 1.208 18 F CA -0.058 57.933 58.000 -0.014 0.000 1.330 18 F CB 0.363 39.356 39.000 -0.012 0.000 1.167 18 F HN 0.209 nan 8.300 nan 0.000 0.597 19 L N 2.158 123.485 121.223 0.174 0.000 2.360 19 L HA 0.192 4.532 4.340 -0.000 0.000 0.276 19 L C 0.472 177.388 176.870 0.077 0.000 1.121 19 L CA -0.256 54.632 54.840 0.080 0.000 0.845 19 L CB 0.359 42.444 42.059 0.043 0.000 1.143 19 L HN 0.730 nan 8.230 nan 0.000 0.452 20 S N 0.713 116.439 115.700 0.043 0.000 2.745 20 S HA 0.226 4.696 4.470 -0.000 0.000 0.292 20 S C 1.268 175.868 174.600 -0.001 0.000 1.127 20 S CA -0.087 58.128 58.200 0.025 0.000 1.007 20 S CB 1.476 64.691 63.200 0.026 0.000 1.165 20 S HN 0.683 nan 8.310 nan 0.000 0.544 21 S N 0.236 115.936 115.700 -0.000 0.000 2.420 21 S HA -0.156 4.314 4.470 -0.000 0.000 0.237 21 S C 1.673 176.268 174.600 -0.009 0.000 1.023 21 S CA 1.893 60.089 58.200 -0.006 0.000 0.991 21 S CB -1.797 61.414 63.200 0.018 0.000 0.792 21 S HN 0.793 nan 8.310 nan 0.000 0.488 22 T N 2.303 116.856 114.554 -0.000 0.000 2.652 22 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 22 T C 1.704 176.393 174.700 -0.020 0.000 1.039 22 T CA 1.952 64.052 62.100 0.000 0.000 1.153 22 T CB -0.546 68.324 68.868 0.003 0.000 0.863 22 T HN 0.570 nan 8.240 nan 0.000 0.428 23 E N 0.571 120.752 120.200 -0.031 0.000 2.150 23 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 23 E C 2.168 178.710 176.600 -0.096 0.000 0.985 23 E CA 0.507 56.876 56.400 -0.051 0.000 0.814 23 E CB -0.259 29.418 29.700 -0.038 0.000 0.752 23 E HN 0.375 nan 8.360 nan 0.000 0.466 24 I N 0.769 121.262 120.570 -0.129 0.000 2.226 24 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 24 I C 2.123 178.023 176.117 -0.362 0.000 1.100 24 I CA 1.391 62.522 61.300 -0.282 0.000 1.374 24 I CB -0.969 36.842 38.000 -0.316 0.000 1.057 24 I HN 0.221 nan 8.210 nan 0.000 0.413 25 Q N 0.308 120.031 119.800 -0.129 0.000 2.096 25 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 25 Q C 2.458 178.483 176.000 0.042 0.000 0.982 25 Q CA 1.576 57.413 55.803 0.056 0.000 0.850 25 Q CB -0.091 28.709 28.738 0.102 0.000 0.901 25 Q HN 0.333 nan 8.270 nan 0.000 0.422 26 V N 0.848 120.746 119.914 -0.026 0.000 2.252 26 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 26 V C 2.256 178.297 176.094 -0.088 0.000 1.056 26 V CA 1.990 64.263 62.300 -0.045 0.000 1.022 26 V CB -1.127 30.657 31.823 -0.064 0.000 0.641 26 V HN 0.463 nan 8.190 nan 0.000 0.445 27 A N -0.544 122.189 122.820 -0.144 0.000 1.908 27 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 27 A C 2.058 179.618 177.584 -0.040 0.000 1.181 27 A CA 1.907 53.806 52.037 -0.231 0.000 0.627 27 A CB -0.714 18.213 19.000 -0.122 0.000 0.818 27 A HN 0.434 nan 8.150 nan 0.000 0.445 28 F N 0.436 120.429 119.950 0.072 0.000 2.069 28 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 28 F C 2.690 178.524 175.800 0.058 0.000 1.113 28 F CA 0.771 58.844 58.000 0.122 0.000 1.214 28 F CB -1.360 37.688 39.000 0.081 0.000 0.978 28 F HN 0.263 nan 8.300 nan 0.000 0.474 29 G N -0.686 108.238 108.800 0.207 0.000 2.491 29 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 29 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 29 G C 1.787 176.700 174.900 0.023 0.000 1.180 29 G CA 1.244 46.397 45.100 0.087 0.000 0.774 29 G HN 0.237 nan 8.290 nan 0.000 0.562 30 R N 0.145 120.590 120.500 -0.093 0.000 2.094 30 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 30 R C 2.271 178.496 176.300 -0.125 0.000 1.137 30 R CA 1.663 57.639 56.100 -0.207 0.000 0.943 30 R CB -0.994 29.026 30.300 -0.466 0.000 0.850 30 R HN 0.331 nan 8.270 nan 0.000 0.433 31 F N 0.805 120.804 119.950 0.082 0.000 2.293 31 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 31 F C 2.493 178.334 175.800 0.068 0.000 1.086 31 F CA 1.103 59.150 58.000 0.080 0.000 1.375 31 F CB -0.532 38.534 39.000 0.110 0.000 1.045 31 F HN 0.088 nan 8.300 nan 0.000 0.516 32 R N 0.703 121.336 120.500 0.222 0.000 2.062 32 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 32 R C 2.118 178.471 176.300 0.089 0.000 1.128 32 R CA 1.423 57.601 56.100 0.130 0.000 0.960 32 R CB -0.617 29.737 30.300 0.091 0.000 0.855 32 R HN 0.227 nan 8.270 nan 0.000 0.432 33 Q N 0.539 120.380 119.800 0.069 0.000 2.170 33 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 33 Q C 1.826 177.863 176.000 0.061 0.000 0.976 33 Q CA 1.951 57.783 55.803 0.048 0.000 0.858 33 Q CB -0.364 28.391 28.738 0.028 0.000 0.907 33 Q HN 0.406 nan 8.270 nan 0.000 0.433 34 A N 0.380 123.251 122.820 0.085 0.000 1.948 34 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 34 A C 2.252 179.887 177.584 0.084 0.000 1.177 34 A CA 2.013 54.108 52.037 0.096 0.000 0.636 34 A CB -1.273 17.820 19.000 0.156 0.000 0.815 34 A HN 0.539 nan 8.150 nan 0.000 0.449 35 A N -0.012 122.856 122.820 0.081 0.000 1.842 35 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 35 A C 2.604 180.216 177.584 0.046 0.000 1.206 35 A CA 2.861 54.934 52.037 0.059 0.000 0.630 35 A CB -1.433 17.598 19.000 0.051 0.000 0.839 35 A HN 1.305 nan 8.150 nan 0.000 0.447 36 A N -0.868 121.977 122.820 0.040 0.000 1.903 36 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 36 A C 2.482 180.087 177.584 0.037 0.000 1.191 36 A CA 2.471 54.527 52.037 0.032 0.000 0.638 36 A CB -1.585 17.429 19.000 0.024 0.000 0.823 36 A HN 0.929 nan 8.150 nan 0.000 0.451 37 G N -0.368 108.461 108.800 0.049 0.000 2.433 37 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 37 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 37 G C 1.570 176.503 174.900 0.054 0.000 1.186 37 G CA 1.025 46.161 45.100 0.061 0.000 0.779 37 G HN 0.446 nan 8.290 nan 0.000 0.543 38 L N 0.600 121.856 121.223 0.054 0.000 2.012 38 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 38 L C 3.166 180.060 176.870 0.040 0.000 1.073 38 L CA 1.212 56.081 54.840 0.049 0.000 0.748 38 L CB -0.650 41.441 42.059 0.052 0.000 0.891 38 L HN 0.193 nan 8.230 nan 0.000 0.431 39 S N -0.213 115.508 115.700 0.036 0.000 2.392 39 S HA -0.329 4.141 4.470 -0.000 0.000 0.225 39 S C 2.195 176.809 174.600 0.023 0.000 1.041 39 S CA 1.679 59.896 58.200 0.028 0.000 1.100 39 S CB -0.499 62.716 63.200 0.025 0.000 1.029 39 S HN 0.522 nan 8.310 nan 0.000 0.424 40 A N 1.452 124.282 122.820 0.017 0.000 1.915 40 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 40 A C 2.360 179.949 177.584 0.010 0.000 1.198 40 A CA 2.470 54.507 52.037 0.001 0.000 0.647 40 A CB -1.394 17.601 19.000 -0.009 0.000 0.825 40 A HN 0.663 nan 8.150 nan 0.000 0.456 41 A N -1.443 121.393 122.820 0.027 0.000 1.883 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 41 A C 2.330 179.933 177.584 0.033 0.000 1.186 41 A CA 2.486 54.543 52.037 0.033 0.000 0.624 41 A CB -1.370 17.659 19.000 0.048 0.000 0.822 41 A HN 0.486 nan 8.150 nan 0.000 0.444 42 T N 0.207 114.780 114.554 0.033 0.000 2.746 42 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 42 T C 2.232 176.949 174.700 0.029 0.000 1.039 42 T CA 1.594 63.713 62.100 0.032 0.000 1.142 42 T CB -0.479 68.407 68.868 0.030 0.000 0.866 42 T HN 0.615 nan 8.240 nan 0.000 0.444 43 A N 1.399 124.235 122.820 0.026 0.000 1.858 43 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 43 A C 2.329 179.933 177.584 0.034 0.000 1.190 43 A CA 1.269 53.322 52.037 0.028 0.000 0.617 43 A CB -0.946 18.068 19.000 0.023 0.000 0.827 43 A HN 0.460 nan 8.150 nan 0.000 0.443 44 L N -0.799 120.441 121.223 0.028 0.000 2.042 44 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 44 L C 2.819 179.712 176.870 0.038 0.000 1.076 44 L CA 1.839 56.701 54.840 0.037 0.000 0.749 44 L CB -1.063 41.011 42.059 0.026 0.000 0.893 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 T N -0.836 113.737 114.554 0.032 0.000 2.699 45 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 45 T C 2.120 176.840 174.700 0.033 0.000 1.036 45 T CA 1.864 63.982 62.100 0.031 0.000 1.147 45 T CB -0.223 68.665 68.868 0.034 0.000 0.862 45 T HN 0.537 nan 8.240 nan 0.000 0.446 46 S N 1.314 117.034 115.700 0.034 0.000 2.406 46 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 46 S C 2.025 176.647 174.600 0.036 0.000 1.020 46 S CA 0.752 58.972 58.200 0.033 0.000 0.965 46 S CB -0.275 62.943 63.200 0.030 0.000 0.798 46 S HN 0.438 nan 8.310 nan 0.000 0.488 47 A N 0.706 123.553 122.820 0.044 0.000 2.302 47 A HA 0.746 5.066 4.320 -0.000 0.000 0.219 47 A C 2.049 179.667 177.584 0.058 0.000 1.243 47 A CA 0.715 52.783 52.037 0.052 0.000 0.856 47 A CB -1.016 18.021 19.000 0.062 0.000 0.893 47 A HN 0.760 nan 8.150 nan 0.000 0.491 48 A N 1.076 123.925 122.820 0.048 0.000 1.869 48 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 48 A C 1.751 179.363 177.584 0.046 0.000 1.203 48 A CA 2.114 54.179 52.037 0.046 0.000 0.638 48 A CB -0.558 18.462 19.000 0.034 0.000 0.831 48 A HN 0.484 nan 8.150 nan 0.000 0.450 49 D N -0.134 120.288 120.400 0.037 0.000 2.117 49 D HA -0.006 4.634 4.640 -0.000 0.000 0.198 49 D C 2.243 178.565 176.300 0.037 0.000 0.982 49 D CA 1.538 55.556 54.000 0.029 0.000 0.828 49 D CB -0.693 40.120 40.800 0.022 0.000 0.967 49 D HN 0.454 nan 8.370 nan 0.000 0.464 50 A N 1.022 123.871 122.820 0.050 0.000 1.883 50 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 50 A C 2.422 180.068 177.584 0.103 0.000 1.186 50 A CA 1.044 53.120 52.037 0.065 0.000 0.624 50 A CB -0.916 18.124 19.000 0.067 0.000 0.822 50 A HN 0.188 nan 8.150 nan 0.000 0.444 51 L N -0.590 120.705 121.223 0.120 0.000 2.042 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 51 L C 2.532 179.487 176.870 0.142 0.000 1.076 51 L CA 1.428 56.380 54.840 0.186 0.000 0.749 51 L CB -0.541 41.610 42.059 0.152 0.000 0.893 51 L HN 0.412 nan 8.230 nan 0.000 0.432 52 I N -0.788 119.821 120.570 0.065 0.000 2.142 52 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 52 I C 2.635 178.712 176.117 -0.066 0.000 1.078 52 I CA 1.501 62.807 61.300 0.009 0.000 1.343 52 I CB -0.402 37.602 38.000 0.007 0.000 1.046 52 I HN 0.206 nan 8.210 nan 0.000 0.405 53 S N 1.109 116.775 115.700 -0.056 0.000 2.368 53 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 53 S C 2.208 176.691 174.600 -0.195 0.000 1.030 53 S CA 1.223 59.365 58.200 -0.096 0.000 0.999 53 S CB -1.214 61.958 63.200 -0.046 0.000 0.844 53 S HN 0.613 nan 8.310 nan 0.000 0.459 54 G N 1.950 110.650 108.800 -0.166 0.000 2.529 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 54 G C 1.600 175.862 174.900 -1.065 0.000 1.177 54 G CA 1.227 46.083 45.100 -0.407 0.000 0.773 54 G HN 0.644 nan 8.290 nan 0.000 0.573 55 A N 1.202 123.563 122.820 -0.765 0.000 1.845 55 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 55 A C 2.901 180.167 177.584 -0.530 0.000 1.195 55 A CA 2.607 54.268 52.037 -0.625 0.000 0.616 55 A CB -1.101 17.817 19.000 -0.137 0.000 0.832 55 A HN 1.012 nan 8.150 nan 0.000 0.443 56 A N -1.183 121.364 122.820 -0.456 0.000 1.927 56 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 56 A C 2.157 179.124 177.584 -1.028 0.000 1.185 56 A CA 2.427 54.064 52.037 -0.667 0.000 0.639 56 A CB -0.595 18.136 19.000 -0.449 0.000 0.820 56 A HN 0.539 nan 8.150 nan 0.000 0.451 57 Q N -0.603 118.826 119.800 -0.618 0.000 2.167 57 Q HA 0.050 4.389 4.340 -0.000 0.000 0.202 57 Q C 2.100 177.886 176.000 -0.357 0.000 0.970 57 Q CA 1.777 57.345 55.803 -0.392 0.000 0.855 57 Q CB -0.613 27.996 28.738 -0.215 0.000 0.911 57 Q HN 0.597 nan 8.270 nan 0.000 0.438 58 A N -0.729 121.819 122.820 -0.453 0.000 1.908 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 58 A C 2.223 179.676 177.584 -0.218 0.000 1.181 58 A CA 1.738 53.593 52.037 -0.305 0.000 0.627 58 A CB -0.842 17.962 19.000 -0.328 0.000 0.818 58 A HN 0.256 nan 8.150 nan 0.000 0.445 59 V N -1.010 118.725 119.914 -0.298 0.000 2.307 59 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 59 V C 2.436 178.477 176.094 -0.089 0.000 1.045 59 V CA 1.952 64.162 62.300 -0.150 0.000 1.024 59 V CB -1.238 30.417 31.823 -0.280 0.000 0.651 59 V HN 0.644 nan 8.190 nan 0.000 0.449 60 Y N 1.245 121.449 120.300 -0.159 0.000 2.207 60 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 60 Y C 2.524 178.329 175.900 -0.159 0.000 1.156 60 Y CA 0.955 58.944 58.100 -0.185 0.000 1.182 60 Y CB -1.303 37.050 38.460 -0.179 0.000 0.979 60 Y HN 0.344 nan 8.280 nan 0.000 0.521 61 N N -0.770 117.918 118.700 -0.020 0.000 2.106 61 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 61 N C 2.151 177.571 175.510 -0.149 0.000 1.029 61 N CA 1.421 54.429 53.050 -0.071 0.000 0.848 61 N CB -0.706 37.735 38.487 -0.076 0.000 1.007 61 N HN 0.227 nan 8.380 nan 0.000 0.423 62 S N -0.538 115.012 115.700 -0.250 0.000 2.402 62 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 62 S C 0.044 174.180 174.600 -0.773 0.000 1.021 62 S CA 0.779 58.647 58.200 -0.553 0.000 0.974 62 S CB -0.059 62.708 63.200 -0.721 0.000 0.800 62 S HN 0.225 nan 8.310 nan 0.000 0.484 63 F N 1.077 120.977 119.950 -0.083 0.000 2.564 63 F HA 0.411 4.938 4.527 -0.000 0.000 0.329 63 F C -1.923 173.671 175.800 -0.343 0.000 1.458 63 F CA -2.088 55.792 58.000 -0.200 0.000 1.117 63 F CB 1.238 39.979 39.000 -0.431 0.000 1.383 63 F HN 0.036 nan 8.300 nan 0.000 0.571 64 P HA -0.261 nan 4.420 nan 0.000 0.218 64 P C 1.687 178.932 177.300 -0.093 0.000 1.148 64 P CA 1.646 64.709 63.100 -0.061 0.000 0.822 64 P CB -0.262 31.431 31.700 -0.011 0.000 0.784 65 Y N 0.902 121.192 120.300 -0.017 0.000 2.228 65 Y HA -0.230 4.320 4.550 -0.000 0.000 0.285 65 Y C 2.112 177.887 175.900 -0.208 0.000 1.178 65 Y CA 1.815 59.859 58.100 -0.094 0.000 1.202 65 Y CB -2.674 35.757 38.460 -0.047 0.000 0.974 65 Y HN 0.006 nan 8.280 nan 0.000 0.527 66 T N -2.515 111.625 114.554 -0.690 0.000 2.977 66 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 66 T C 1.443 175.930 174.700 -0.355 0.000 1.105 66 T CA 1.373 63.155 62.100 -0.531 0.000 1.116 66 T CB -0.975 67.406 68.868 -0.811 0.000 0.878 66 T HN 0.686 nan 8.240 nan 0.000 0.509 67 T N -1.873 112.477 114.554 -0.339 0.000 3.069 67 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 67 T C 1.809 176.376 174.700 -0.222 0.000 1.053 67 T CA 0.236 62.133 62.100 -0.338 0.000 0.964 67 T CB -0.693 67.931 68.868 -0.407 0.000 1.005 67 T HN 0.702 nan 8.240 nan 0.000 0.532 68 C N -0.330 118.858 119.300 -0.186 0.000 3.270 68 C HA 0.557 5.017 4.460 -0.000 0.000 0.369 68 C C 1.035 175.933 174.990 -0.154 0.000 1.326 68 C CA -1.075 57.860 59.018 -0.139 0.000 1.846 68 C CB -1.119 26.564 27.740 -0.095 0.000 2.534 68 C HN 0.393 nan 8.230 nan 0.000 0.649 69 M N 2.878 122.314 119.600 -0.273 0.000 2.249 69 M HA 0.118 4.598 4.480 -0.000 0.000 0.340 69 M C 0.138 176.363 176.300 -0.124 0.000 1.166 69 M CA 0.987 56.094 55.300 -0.322 0.000 1.115 69 M CB 0.464 32.590 32.600 -0.790 0.000 1.606 69 M HN 0.379 nan 8.290 nan 0.000 0.448 70 Q N 1.740 121.527 119.800 -0.021 0.000 2.368 70 Q HA 0.587 4.927 4.340 -0.000 0.000 0.237 70 Q C 0.316 176.432 176.000 0.194 0.000 0.987 70 Q CA 0.265 56.107 55.803 0.066 0.000 0.896 70 Q CB 1.092 29.858 28.738 0.047 0.000 1.241 70 Q HN 0.951 nan 8.270 nan 0.000 0.485 71 G N 1.312 110.221 108.800 0.181 0.000 2.587 71 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 71 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 71 G C -2.412 172.610 174.900 0.203 0.000 1.236 71 G CA -0.654 44.563 45.100 0.195 0.000 0.820 71 G HN 0.415 nan 8.290 nan 0.000 0.645 72 P HA 0.027 nan 4.420 nan 0.000 0.225 72 P C 1.526 178.882 177.300 0.093 0.000 1.156 72 P CA 1.241 64.408 63.100 0.112 0.000 0.787 72 P CB 0.018 31.789 31.700 0.118 0.000 0.802 73 N N -1.368 117.346 118.700 0.023 0.000 2.467 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 73 N C 0.123 175.567 175.510 -0.110 0.000 1.106 73 N CA 0.562 53.586 53.050 -0.045 0.000 0.892 73 N CB -0.631 37.772 38.487 -0.141 0.000 0.969 73 N HN 0.171 nan 8.380 nan 0.000 0.454 74 Y N -0.051 120.317 120.300 0.114 0.000 2.596 74 Y HA 0.635 5.185 4.550 -0.000 0.000 0.326 74 Y C 0.728 176.575 175.900 -0.088 0.000 1.167 74 Y CA -1.300 56.785 58.100 -0.025 0.000 1.246 74 Y CB 1.163 39.615 38.460 -0.013 0.000 1.347 74 Y HN 0.018 nan 8.280 nan 0.000 0.515 75 A N -0.001 122.815 122.820 -0.007 0.000 2.827 75 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 75 A C 1.190 178.651 177.584 -0.204 0.000 1.237 75 A CA 0.303 52.259 52.037 -0.134 0.000 0.964 75 A CB -1.022 17.840 19.000 -0.230 0.000 1.143 75 A HN 0.779 nan 8.150 nan 0.000 0.554 76 A N 0.220 122.975 122.820 -0.110 0.000 2.016 76 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 76 A C 0.994 178.519 177.584 -0.098 0.000 1.162 76 A CA 1.187 53.149 52.037 -0.125 0.000 0.662 76 A CB -0.212 18.738 19.000 -0.084 0.000 0.812 76 A HN 0.629 nan 8.150 nan 0.000 0.450 77 D N -2.534 117.828 120.400 -0.063 0.000 2.549 77 D HA 0.355 4.995 4.640 -0.000 0.000 0.270 77 D C 0.731 176.995 176.300 -0.060 0.000 1.181 77 D CA -0.484 53.486 54.000 -0.050 0.000 1.070 77 D CB 0.193 40.982 40.800 -0.019 0.000 1.154 77 D HN -0.060 nan 8.370 nan 0.000 0.602 78 Q N -0.524 119.251 119.800 -0.042 0.000 2.137 78 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 78 Q C 2.039 178.025 176.000 -0.023 0.000 0.960 78 Q CA 1.420 57.201 55.803 -0.037 0.000 0.847 78 Q CB -0.147 28.575 28.738 -0.027 0.000 0.915 78 Q HN 0.530 nan 8.270 nan 0.000 0.448 79 R N -0.737 119.756 120.500 -0.012 0.000 2.112 79 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 79 R C 1.960 178.260 176.300 -0.001 0.000 1.137 79 R CA 1.935 58.034 56.100 -0.002 0.000 0.944 79 R CB -0.843 29.463 30.300 0.009 0.000 0.857 79 R HN 0.438 nan 8.270 nan 0.000 0.435 80 G N 0.305 109.103 108.800 -0.004 0.000 2.394 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 80 G C 1.411 176.308 174.900 -0.006 0.000 1.176 80 G CA 0.587 45.688 45.100 0.002 0.000 0.786 80 G HN 0.231 nan 8.290 nan 0.000 0.533 81 K N 0.543 120.922 120.400 -0.035 0.000 2.113 81 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 81 K C 2.019 178.636 176.600 0.029 0.000 1.047 81 K CA 1.625 57.906 56.287 -0.011 0.000 0.928 81 K CB -0.079 32.383 32.500 -0.064 0.000 0.716 81 K HN 0.194 nan 8.250 nan 0.000 0.446 82 D N -0.243 120.158 120.400 0.002 0.000 2.120 82 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 82 D C 1.686 177.974 176.300 -0.019 0.000 0.972 82 D CA 0.793 54.788 54.000 -0.008 0.000 0.837 82 D CB 0.015 40.807 40.800 -0.013 0.000 0.989 82 D HN 0.070 nan 8.370 nan 0.000 0.469 83 K N 0.640 121.034 120.400 -0.010 0.000 2.059 83 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 83 K C 2.318 178.919 176.600 0.002 0.000 1.050 83 K CA 0.704 56.984 56.287 -0.012 0.000 0.927 83 K CB -1.030 31.475 32.500 0.009 0.000 0.714 83 K HN 0.220 nan 8.250 nan 0.000 0.447 84 C N 0.851 120.169 119.300 0.029 0.000 2.425 84 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 84 C C 2.868 177.859 174.990 0.002 0.000 1.280 84 C CA 1.004 60.044 59.018 0.037 0.000 1.744 84 C CB -0.942 26.833 27.740 0.057 0.000 1.989 84 C HN 0.532 nan 8.230 nan 0.000 0.491 85 A N 0.170 122.982 122.820 -0.014 0.000 1.897 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 85 A C 2.379 179.910 177.584 -0.089 0.000 1.181 85 A CA 1.436 53.447 52.037 -0.043 0.000 0.620 85 A CB -0.780 18.201 19.000 -0.030 0.000 0.821 85 A HN 0.696 nan 8.150 nan 0.000 0.443 86 R N -0.008 120.404 120.500 -0.147 0.000 2.094 86 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 86 R C 1.524 177.499 176.300 -0.542 0.000 1.137 86 R CA 2.329 58.217 56.100 -0.353 0.000 0.943 86 R CB -0.546 29.552 30.300 -0.337 0.000 0.850 86 R HN 0.476 nan 8.270 nan 0.000 0.433 87 D N 0.419 120.677 120.400 -0.237 0.000 2.092 87 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 87 D C 1.973 178.429 176.300 0.260 0.000 0.994 87 D CA 1.543 55.571 54.000 0.047 0.000 0.828 87 D CB -0.351 40.669 40.800 0.367 0.000 0.963 87 D HN 0.336 nan 8.370 nan 0.000 0.450 88 I N 0.947 121.646 120.570 0.215 0.000 2.264 88 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 88 I C 2.500 178.727 176.117 0.184 0.000 1.111 88 I CA 1.395 62.825 61.300 0.217 0.000 1.382 88 I CB -0.584 37.454 38.000 0.063 0.000 1.060 88 I HN 0.050 nan 8.210 nan 0.000 0.418 89 G N 0.204 109.035 108.800 0.051 0.000 2.440 89 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 89 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 89 G C 1.449 176.432 174.900 0.137 0.000 1.154 89 G CA 0.662 45.783 45.100 0.034 0.000 0.767 89 G HN 0.214 nan 8.290 nan 0.000 0.552 90 Y N 0.122 120.461 120.300 0.064 0.000 2.097 90 Y HA -0.096 4.454 4.550 -0.000 0.000 0.282 90 Y C 2.689 178.557 175.900 -0.054 0.000 1.152 90 Y CA 0.446 58.531 58.100 -0.025 0.000 1.136 90 Y CB -1.366 37.059 38.460 -0.058 0.000 0.975 90 Y HN 0.271 nan 8.280 nan 0.000 0.498 91 Y N -0.707 119.696 120.300 0.173 0.000 2.069 91 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 91 Y C 2.560 178.497 175.900 0.063 0.000 1.175 91 Y CA 1.730 59.894 58.100 0.108 0.000 1.134 91 Y CB -1.046 37.490 38.460 0.127 0.000 0.965 91 Y HN 0.101 nan 8.280 nan 0.000 0.498 92 L N 0.411 121.762 121.223 0.214 0.000 2.046 92 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 92 L C 2.532 179.398 176.870 -0.006 0.000 1.077 92 L CA 1.851 56.758 54.840 0.112 0.000 0.747 92 L CB -0.682 41.437 42.059 0.100 0.000 0.896 92 L HN 0.135 nan 8.230 nan 0.000 0.432 93 R N -1.322 119.138 120.500 -0.067 0.000 2.081 93 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 93 R C 2.145 178.113 176.300 -0.554 0.000 1.131 93 R CA 1.748 57.669 56.100 -0.298 0.000 0.960 93 R CB -0.145 29.989 30.300 -0.276 0.000 0.856 93 R HN 0.293 nan 8.270 nan 0.000 0.436 94 M N 0.218 119.621 119.600 -0.329 0.000 2.108 94 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 94 M C 2.317 178.539 176.300 -0.131 0.000 1.066 94 M CA 1.324 56.509 55.300 -0.193 0.000 1.107 94 M CB -0.817 31.741 32.600 -0.071 0.000 1.356 94 M HN 0.094 nan 8.290 nan 0.000 0.406 95 V N 0.712 120.584 119.914 -0.069 0.000 2.332 95 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 95 V C 2.719 178.759 176.094 -0.090 0.000 1.055 95 V CA 2.334 64.606 62.300 -0.046 0.000 1.038 95 V CB -1.728 30.141 31.823 0.076 0.000 0.651 95 V HN 0.651 nan 8.190 nan 0.000 0.450 96 T N -2.212 112.292 114.554 -0.084 0.000 2.788 96 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 96 T C 1.891 176.620 174.700 0.049 0.000 1.044 96 T CA 1.628 63.710 62.100 -0.030 0.000 1.139 96 T CB -0.537 68.314 68.868 -0.028 0.000 0.867 96 T HN 0.382 nan 8.240 nan 0.000 0.454 97 Y N 1.232 121.488 120.300 -0.072 0.000 2.181 97 Y HA 0.016 4.566 4.550 -0.000 0.000 0.288 97 Y C 3.227 179.020 175.900 -0.179 0.000 1.146 97 Y CA -0.635 57.418 58.100 -0.078 0.000 1.164 97 Y CB -1.424 37.021 38.460 -0.025 0.000 0.982 97 Y HN 0.368 nan 8.280 nan 0.000 0.515 98 C N -0.278 118.910 119.300 -0.186 0.000 2.432 98 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 98 C C 2.923 177.623 174.990 -0.484 0.000 1.249 98 C CA 0.606 59.267 59.018 -0.595 0.000 1.725 98 C CB -1.461 25.483 27.740 -1.328 0.000 2.028 98 C HN 0.475 nan 8.230 nan 0.000 0.477 99 L N 0.387 121.441 121.223 -0.283 0.000 2.042 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 99 L C 2.427 179.313 176.870 0.027 0.000 1.076 99 L CA 1.635 56.487 54.840 0.020 0.000 0.749 99 L CB -0.521 41.579 42.059 0.069 0.000 0.893 99 L HN 0.391 nan 8.230 nan 0.000 0.432 100 I N -0.381 120.196 120.570 0.011 0.000 2.202 100 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 100 I C 2.654 178.772 176.117 0.003 0.000 1.091 100 I CA 1.232 62.548 61.300 0.027 0.000 1.368 100 I CB -0.412 37.618 38.000 0.050 0.000 1.058 100 I HN 0.177 nan 8.210 nan 0.000 0.410 101 A N 0.202 123.002 122.820 -0.033 0.000 2.119 101 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 101 A C 1.918 179.477 177.584 -0.043 0.000 1.152 101 A CA 1.005 53.011 52.037 -0.051 0.000 0.708 101 A CB -0.704 18.245 19.000 -0.085 0.000 0.805 101 A HN 0.613 nan 8.150 nan 0.000 0.460 102 G N -2.596 106.198 108.800 -0.010 0.000 2.147 102 G HA2 0.195 4.155 3.960 -0.000 0.000 0.244 102 G HA3 0.195 4.155 3.960 -0.000 0.000 0.244 102 G C 0.615 175.558 174.900 0.071 0.000 1.005 102 G CA 0.490 45.618 45.100 0.046 0.000 0.713 102 G HN 1.846 nan 8.290 nan 0.000 0.515 103 G N -2.503 106.316 108.800 0.032 0.000 2.550 103 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 103 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 103 G C 0.655 175.500 174.900 -0.091 0.000 1.402 103 G CA 0.856 45.979 45.100 0.038 0.000 0.784 103 G HN 1.196 nan 8.290 nan 0.000 0.482 104 T N -2.118 112.374 114.554 -0.102 0.000 3.085 104 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 104 T C 2.420 177.015 174.700 -0.176 0.000 1.127 104 T CA 1.704 63.663 62.100 -0.235 0.000 1.103 104 T CB -0.229 68.343 68.868 -0.493 0.000 0.921 104 T HN 1.256 nan 8.240 nan 0.000 0.510 105 G N 3.176 111.885 108.800 -0.152 0.000 2.732 105 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 105 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 105 G C -0.489 174.267 174.900 -0.239 0.000 1.203 105 G CA 1.278 46.280 45.100 -0.162 0.000 0.780 105 G HN 0.483 nan 8.290 nan 0.000 0.621 106 P HA -0.084 nan 4.420 nan 0.000 0.218 106 P C 1.998 179.151 177.300 -0.245 0.000 1.148 106 P CA 1.289 64.181 63.100 -0.346 0.000 0.822 106 P CB -0.121 31.547 31.700 -0.053 0.000 0.784 107 M N -0.953 118.583 119.600 -0.108 0.000 2.200 107 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 107 M C 1.192 177.473 176.300 -0.031 0.000 1.066 107 M CA 1.689 56.971 55.300 -0.029 0.000 1.127 107 M CB -0.321 32.303 32.600 0.040 0.000 1.379 107 M HN -0.200 nan 8.290 nan 0.000 0.420 108 D N 0.299 120.674 120.400 -0.041 0.000 2.144 108 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 108 D C 1.708 177.955 176.300 -0.089 0.000 0.984 108 D CA 1.306 55.301 54.000 -0.009 0.000 0.834 108 D CB -0.028 40.771 40.800 -0.002 0.000 0.955 108 D HN 0.550 nan 8.370 nan 0.000 0.465 109 E N -1.414 118.648 120.200 -0.229 0.000 2.201 109 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 109 E C 1.302 177.822 176.600 -0.133 0.000 0.957 109 E CA 0.149 56.393 56.400 -0.260 0.000 0.858 109 E CB 0.282 29.709 29.700 -0.456 0.000 0.816 109 E HN 0.197 nan 8.360 nan 0.000 0.475 110 Y N -0.365 119.904 120.300 -0.052 0.000 2.476 110 Y HA 0.155 4.705 4.550 -0.000 0.000 0.283 110 Y C 1.772 177.595 175.900 -0.128 0.000 1.109 110 Y CA 0.286 58.336 58.100 -0.084 0.000 1.246 110 Y CB 0.078 38.498 38.460 -0.068 0.000 1.068 110 Y HN 0.079 nan 8.280 nan 0.000 0.552 111 L N -1.907 119.318 121.223 0.004 0.000 2.638 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.195 111 L C 1.754 178.571 176.870 -0.088 0.000 1.065 111 L CA 0.489 55.265 54.840 -0.107 0.000 0.859 111 L CB -0.204 41.713 42.059 -0.237 0.000 1.269 111 L HN -0.089 nan 8.230 nan 0.000 0.484 112 I N 1.346 121.886 120.570 -0.051 0.000 2.202 112 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 112 I C 1.329 177.430 176.117 -0.027 0.000 1.091 112 I CA 0.775 62.056 61.300 -0.031 0.000 1.368 112 I CB -0.282 37.721 38.000 0.005 0.000 1.058 112 I HN 0.254 nan 8.210 nan 0.000 0.410 113 A N 0.867 123.675 122.820 -0.020 0.000 2.515 113 A HA 0.368 4.688 4.320 -0.000 0.000 0.263 113 A C 1.278 178.854 177.584 -0.013 0.000 1.096 113 A CA 0.724 52.752 52.037 -0.016 0.000 0.769 113 A CB -0.805 18.186 19.000 -0.015 0.000 1.040 113 A HN 0.786 nan 8.150 nan 0.000 0.505 114 G N 2.071 110.865 108.800 -0.010 0.000 2.213 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 114 G C 0.917 175.815 174.900 -0.002 0.000 0.991 114 G CA 0.544 45.643 45.100 -0.002 0.000 0.629 114 G HN 1.020 nan 8.290 nan 0.000 0.517 115 I N 1.969 122.529 120.570 -0.017 0.000 2.208 115 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 115 I C 2.235 178.346 176.117 -0.009 0.000 1.097 115 I CA 2.575 63.861 61.300 -0.024 0.000 1.363 115 I CB -0.211 37.765 38.000 -0.039 0.000 1.051 115 I HN 0.248 nan 8.210 nan 0.000 0.413 116 D N 0.259 120.653 120.400 -0.011 0.000 2.133 116 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 116 D C 2.151 178.454 176.300 0.005 0.000 0.997 116 D CA 1.456 55.450 54.000 -0.009 0.000 0.840 116 D CB -0.158 40.634 40.800 -0.014 0.000 0.947 116 D HN 0.494 nan 8.370 nan 0.000 0.452 117 E N -0.126 120.083 120.200 0.014 0.000 2.107 117 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 117 E C 2.291 178.933 176.600 0.069 0.000 0.982 117 E CA 0.269 56.685 56.400 0.028 0.000 0.809 117 E CB 0.131 29.846 29.700 0.025 0.000 0.756 117 E HN 0.025 nan 8.360 nan 0.000 0.459 118 V N 1.855 121.826 119.914 0.094 0.000 2.295 118 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 118 V C 1.736 177.954 176.094 0.207 0.000 1.049 118 V CA 1.782 64.194 62.300 0.187 0.000 1.024 118 V CB -0.455 31.430 31.823 0.102 0.000 0.648 118 V HN 0.304 nan 8.190 nan 0.000 0.447 119 N N -0.335 118.421 118.700 0.093 0.000 2.244 119 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 119 N C 1.947 177.480 175.510 0.038 0.000 1.016 119 N CA 1.012 54.101 53.050 0.064 0.000 0.866 119 N CB -0.366 38.121 38.487 0.000 0.000 0.980 119 N HN 0.393 nan 8.380 nan 0.000 0.430 120 R N 0.511 121.024 120.500 0.022 0.000 2.062 120 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 120 R C 1.754 178.047 176.300 -0.011 0.000 1.136 120 R CA 1.463 57.559 56.100 -0.007 0.000 0.948 120 R CB -0.454 29.837 30.300 -0.014 0.000 0.845 120 R HN 0.137 nan 8.270 nan 0.000 0.430 121 T N 0.505 115.054 114.554 -0.008 0.000 2.635 121 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 121 T C 1.279 175.849 174.700 -0.217 0.000 1.040 121 T CA 1.709 63.734 62.100 -0.126 0.000 1.156 121 T CB -0.259 68.514 68.868 -0.158 0.000 0.863 121 T HN 0.190 nan 8.240 nan 0.000 0.430 122 F N 0.828 120.773 119.950 -0.008 0.000 2.765 122 F HA 0.272 4.799 4.527 -0.000 0.000 0.302 122 F C 0.891 176.676 175.800 -0.025 0.000 1.111 122 F CA -0.186 57.813 58.000 -0.002 0.000 1.359 122 F CB -0.279 38.735 39.000 0.024 0.000 1.097 122 F HN 0.117 nan 8.300 nan 0.000 0.577 123 E N 1.163 121.407 120.200 0.073 0.000 2.271 123 E HA -0.211 4.139 4.350 -0.000 0.000 0.223 123 E C -0.817 175.736 176.600 -0.077 0.000 1.223 123 E CA -0.007 56.381 56.400 -0.020 0.000 0.704 123 E CB -1.505 28.175 29.700 -0.034 0.000 1.194 123 E HN 0.351 nan 8.360 nan 0.000 0.375 124 L N 0.309 121.484 121.223 -0.081 0.000 2.325 124 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 124 L C 0.586 177.126 176.870 -0.551 0.000 1.023 124 L CA -0.691 54.020 54.840 -0.215 0.000 0.811 124 L CB 1.854 43.993 42.059 0.132 0.000 1.249 124 L HN 0.015 nan 8.230 nan 0.000 0.431 125 S N 2.374 117.209 115.700 -1.442 0.000 2.475 125 S HA 0.344 4.814 4.470 -0.000 0.000 0.281 125 S C -1.718 172.471 174.600 -0.685 0.000 1.198 125 S CA -1.412 56.089 58.200 -1.163 0.000 1.063 125 S CB 1.255 63.511 63.200 -1.574 0.000 0.972 125 S HN 0.364 nan 8.310 nan 0.000 0.486 126 P HA -0.052 nan 4.420 nan 0.000 0.218 126 P C 1.397 178.661 177.300 -0.061 0.000 1.148 126 P CA 0.915 63.986 63.100 -0.048 0.000 0.822 126 P CB 0.032 31.704 31.700 -0.048 0.000 0.784 127 S N -1.469 114.115 115.700 -0.194 0.000 2.402 127 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 127 S C 1.496 176.068 174.600 -0.046 0.000 1.030 127 S CA 1.115 59.259 58.200 -0.094 0.000 1.003 127 S CB -0.925 62.210 63.200 -0.107 0.000 0.813 127 S HN 0.245 nan 8.310 nan 0.000 0.477 128 W N 0.605 121.656 121.300 -0.415 0.000 2.379 128 W HA 0.048 4.708 4.660 0.000 0.000 0.307 128 W C 1.996 178.327 176.519 -0.312 0.000 1.200 128 W CA 0.047 57.095 57.345 -0.494 0.000 1.297 128 W CB -1.641 27.439 29.460 -0.634 0.000 1.140 128 W HN 0.394 nan 8.180 nan 0.000 0.507 129 Y N 0.067 120.401 120.300 0.056 0.000 2.242 129 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 129 Y C 2.485 178.318 175.900 -0.112 0.000 1.137 129 Y CA 1.107 59.138 58.100 -0.114 0.000 1.181 129 Y CB -1.170 37.138 38.460 -0.253 0.000 0.989 129 Y HN -0.183 nan 8.280 nan 0.000 0.527 130 I N -0.022 120.613 120.570 0.109 0.000 2.194 130 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 130 I C 2.440 178.626 176.117 0.116 0.000 1.093 130 I CA 1.804 63.160 61.300 0.094 0.000 1.355 130 I CB -0.213 37.849 38.000 0.103 0.000 1.046 130 I HN 0.187 nan 8.210 nan 0.000 0.413 131 E N 1.269 121.571 120.200 0.170 0.000 2.106 131 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 131 E C 2.091 178.757 176.600 0.110 0.000 0.984 131 E CA 1.514 58.020 56.400 0.177 0.000 0.806 131 E CB -0.149 29.731 29.700 0.300 0.000 0.750 131 E HN 0.413 nan 8.360 nan 0.000 0.458 132 A N 0.358 123.209 122.820 0.053 0.000 1.902 132 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 132 A C 2.241 179.883 177.584 0.096 0.000 1.181 132 A CA 1.497 53.548 52.037 0.024 0.000 0.623 132 A CB -0.682 18.291 19.000 -0.045 0.000 0.818 132 A HN 0.338 nan 8.150 nan 0.000 0.443 133 L N -1.032 120.230 121.223 0.065 0.000 2.156 133 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 133 L C 2.474 179.412 176.870 0.114 0.000 1.095 133 L CA 1.319 56.214 54.840 0.090 0.000 0.770 133 L CB -0.369 41.730 42.059 0.066 0.000 0.914 133 L HN 0.279 nan 8.230 nan 0.000 0.439 134 K N -0.692 119.773 120.400 0.108 0.000 2.147 134 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 134 K C 2.132 178.778 176.600 0.076 0.000 1.049 134 K CA 1.485 57.825 56.287 0.088 0.000 0.936 134 K CB -0.188 32.364 32.500 0.087 0.000 0.722 134 K HN 0.201 nan 8.250 nan 0.000 0.446 135 Y N 1.538 121.839 120.300 0.002 0.000 2.133 135 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 135 Y C 1.840 177.733 175.900 -0.011 0.000 1.134 135 Y CA 1.389 59.479 58.100 -0.017 0.000 1.133 135 Y CB -0.121 38.322 38.460 -0.029 0.000 0.987 135 Y HN -0.083 nan 8.280 nan 0.000 0.502 136 I N 0.412 121.060 120.570 0.130 0.000 2.151 136 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 136 I C 2.359 178.467 176.117 -0.014 0.000 1.080 136 I CA 1.808 63.158 61.300 0.083 0.000 1.339 136 I CB -0.510 37.603 38.000 0.188 0.000 1.039 136 I HN 0.202 nan 8.210 nan 0.000 0.409 137 K N 0.853 121.261 120.400 0.014 0.000 2.044 137 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 137 K C 2.240 178.610 176.600 -0.383 0.000 1.049 137 K CA 1.874 58.120 56.287 -0.068 0.000 0.927 137 K CB -0.353 32.152 32.500 0.008 0.000 0.713 137 K HN 0.374 nan 8.250 nan 0.000 0.443 138 A N 1.202 123.834 122.820 -0.314 0.000 1.969 138 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 138 A C 1.451 178.773 177.584 -0.437 0.000 1.169 138 A CA 1.340 53.178 52.037 -0.333 0.000 0.635 138 A CB -0.089 18.749 19.000 -0.270 0.000 0.810 138 A HN 0.279 nan 8.150 nan 0.000 0.445 139 N N -1.134 117.244 118.700 -0.537 0.000 2.171 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.212 139 N C 0.888 176.249 175.510 -0.248 0.000 1.184 139 N CA 0.683 53.464 53.050 -0.448 0.000 0.888 139 N CB 0.067 38.141 38.487 -0.689 0.000 1.038 139 N HN 0.835 nan 8.380 nan 0.000 0.517 140 H N -0.116 118.895 119.070 -0.099 0.000 2.457 140 H HA 0.161 4.717 4.556 -0.000 0.000 0.294 140 H C 1.473 176.786 175.328 -0.024 0.000 1.064 140 H CA 1.143 57.170 56.048 -0.035 0.000 1.330 140 H CB -0.537 29.223 29.762 -0.003 0.000 1.395 140 H HN 0.098 nan 8.280 nan 0.000 0.541 141 G N 0.254 109.084 108.800 0.050 0.000 2.160 141 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 141 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 141 G C -0.034 174.967 174.900 0.169 0.000 1.008 141 G CA 0.395 45.538 45.100 0.071 0.000 0.724 141 G HN 0.468 nan 8.290 nan 0.000 0.514 142 L N -0.173 121.276 121.223 0.377 0.000 2.439 142 L HA 0.711 5.051 4.340 -0.000 0.000 0.261 142 L C 0.874 177.824 176.870 0.133 0.000 1.153 142 L CA -0.143 54.804 54.840 0.177 0.000 0.808 142 L CB 1.262 43.335 42.059 0.023 0.000 1.126 142 L HN 0.343 nan 8.230 nan 0.000 0.460 143 A N 0.673 123.534 122.820 0.068 0.000 2.386 143 A HA 0.816 5.136 4.320 -0.000 0.000 0.308 143 A C 0.347 177.951 177.584 0.033 0.000 1.128 143 A CA 0.051 52.117 52.037 0.048 0.000 0.789 143 A CB 1.029 20.049 19.000 0.032 0.000 1.325 143 A HN 0.938 nan 8.150 nan 0.000 0.437 144 G N 0.765 109.580 108.800 0.026 0.000 2.582 144 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.300 144 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.300 144 G C 0.454 175.360 174.900 0.011 0.000 1.300 144 G CA 1.002 46.111 45.100 0.016 0.000 0.959 144 G HN 0.775 nan 8.290 nan 0.000 0.548 145 D N 0.353 120.757 120.400 0.005 0.000 2.133 145 D HA -0.017 4.623 4.640 -0.000 0.000 0.195 145 D C 2.823 179.119 176.300 -0.007 0.000 0.997 145 D CA 2.570 56.569 54.000 -0.001 0.000 0.840 145 D CB -0.886 39.916 40.800 0.002 0.000 0.947 145 D HN 0.856 nan 8.370 nan 0.000 0.452 146 A N 1.006 123.824 122.820 -0.003 0.000 1.892 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 146 A C 2.332 179.885 177.584 -0.052 0.000 1.188 146 A CA 2.802 54.829 52.037 -0.016 0.000 0.631 146 A CB -0.912 18.081 19.000 -0.011 0.000 0.822 146 A HN 0.272 nan 8.150 nan 0.000 0.447 147 A N -0.334 122.470 122.820 -0.026 0.000 1.858 147 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 147 A C 2.569 180.149 177.584 -0.006 0.000 1.190 147 A CA 2.321 54.353 52.037 -0.007 0.000 0.617 147 A CB -1.216 17.845 19.000 0.103 0.000 0.827 147 A HN 1.204 nan 8.150 nan 0.000 0.443 148 A N -0.647 122.169 122.820 -0.006 0.000 1.908 148 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 148 A C 2.060 179.601 177.584 -0.072 0.000 1.181 148 A CA 1.953 53.977 52.037 -0.023 0.000 0.627 148 A CB -0.530 18.457 19.000 -0.022 0.000 0.818 148 A HN 0.677 nan 8.150 nan 0.000 0.445 149 E N -0.582 119.567 120.200 -0.085 0.000 2.072 149 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 149 E C 2.236 178.727 176.600 -0.182 0.000 0.982 149 E CA 0.760 57.063 56.400 -0.161 0.000 0.803 149 E CB -0.184 29.474 29.700 -0.070 0.000 0.755 149 E HN 0.549 nan 8.360 nan 0.000 0.453 150 A N 1.294 124.084 122.820 -0.050 0.000 1.898 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 150 A C 1.882 179.485 177.584 0.032 0.000 1.181 150 A CA 1.484 53.541 52.037 0.035 0.000 0.620 150 A CB -0.583 18.335 19.000 -0.136 0.000 0.819 150 A HN 0.215 nan 8.150 nan 0.000 0.442 151 N N 0.574 119.276 118.700 0.004 0.000 2.149 151 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 151 N C 2.082 177.600 175.510 0.012 0.000 1.019 151 N CA 1.808 54.899 53.050 0.067 0.000 0.857 151 N CB -0.503 38.035 38.487 0.085 0.000 0.997 151 N HN 0.635 nan 8.380 nan 0.000 0.426 152 S N -0.173 115.455 115.700 -0.120 0.000 2.387 152 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 152 S C 1.855 176.379 174.600 -0.126 0.000 1.035 152 S CA 0.992 59.075 58.200 -0.194 0.000 1.014 152 S CB -0.578 62.396 63.200 -0.377 0.000 0.836 152 S HN 0.343 nan 8.310 nan 0.000 0.466 153 Y N 1.051 121.387 120.300 0.059 0.000 2.243 153 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 153 Y C 2.434 178.442 175.900 0.179 0.000 1.124 153 Y CA 0.038 58.192 58.100 0.090 0.000 1.159 153 Y CB -0.930 37.551 38.460 0.035 0.000 1.008 153 Y HN 0.187 nan 8.280 nan 0.000 0.527 154 L N 0.494 121.892 121.223 0.293 0.000 1.990 154 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 154 L C 1.885 178.880 176.870 0.209 0.000 1.072 154 L CA 1.855 56.837 54.840 0.237 0.000 0.755 154 L CB -1.248 40.929 42.059 0.196 0.000 0.889 154 L HN 0.238 nan 8.230 nan 0.000 0.432 155 D N -2.215 118.288 120.400 0.172 0.000 2.178 155 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 155 D C 2.103 178.510 176.300 0.177 0.000 0.974 155 D CA 0.867 54.952 54.000 0.141 0.000 0.841 155 D CB -0.066 40.793 40.800 0.098 0.000 0.953 155 D HN 0.375 nan 8.370 nan 0.000 0.478 156 Y N 1.846 122.200 120.300 0.091 0.000 2.145 156 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 156 Y C 2.313 178.282 175.900 0.115 0.000 1.145 156 Y CA 1.745 59.905 58.100 0.099 0.000 1.148 156 Y CB -0.353 38.189 38.460 0.136 0.000 0.981 156 Y HN -0.053 nan 8.280 nan 0.000 0.507 157 A N 0.504 123.486 122.820 0.271 0.000 1.892 157 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 157 A C 2.290 179.933 177.584 0.097 0.000 1.188 157 A CA 2.250 54.410 52.037 0.205 0.000 0.631 157 A CB -1.268 17.939 19.000 0.344 0.000 0.822 157 A HN 0.581 nan 8.150 nan 0.000 0.447 158 I N 0.067 120.696 120.570 0.098 0.000 2.163 158 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 158 I C 2.307 178.434 176.117 0.016 0.000 1.085 158 I CA 1.394 62.730 61.300 0.059 0.000 1.347 158 I CB -0.473 37.569 38.000 0.071 0.000 1.044 158 I HN 0.373 nan 8.210 nan 0.000 0.408 159 N N 0.816 119.510 118.700 -0.010 0.000 2.149 159 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 159 N C 1.854 177.303 175.510 -0.102 0.000 1.019 159 N CA 1.690 54.707 53.050 -0.056 0.000 0.857 159 N CB -0.146 38.296 38.487 -0.075 0.000 0.997 159 N HN 0.395 nan 8.380 nan 0.000 0.426 160 A N 0.580 123.306 122.820 -0.157 0.000 1.968 160 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 160 A C 2.016 179.561 177.584 -0.065 0.000 1.169 160 A CA 0.702 52.645 52.037 -0.156 0.000 0.638 160 A CB -0.219 18.667 19.000 -0.190 0.000 0.812 160 A HN 0.209 nan 8.150 nan 0.000 0.446 161 L N 0.329 121.537 121.223 -0.025 0.000 2.628 161 L HA 0.111 4.451 4.340 -0.000 0.000 0.229 161 L C 1.225 178.091 176.870 -0.006 0.000 1.137 161 L CA 0.121 54.960 54.840 -0.003 0.000 0.909 161 L CB 0.076 42.153 42.059 0.029 0.000 1.137 161 L HN 0.496 nan 8.230 nan 0.000 0.470 162 S N 0.000 115.692 115.700 -0.013 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517