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 2zhz_1_A DATA FIRST_RESID 29 DATA SEQUENCE DDARIAAIGD VDELNSQIGV LLAEPLPDDV RAALSAIQHD LFDLGGELCI DATA SEQUENCE PGHAAITDAH LARLDGWLAH YNGQLPPLEE FILPGGARGA ALAHVCRTVC DATA SEQUENCE RRAERSIVAL GASEPLNAAP RRYVNRLSDL LFVLARVLNR AAGGADVL 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.298 176.300 -0.004 0.000 2.045 29 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 29 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 30 D N -0.380 120.018 120.400 -0.003 0.000 2.389 30 D HA 0.456 5.096 4.640 -0.001 0.000 0.206 30 D C 1.828 178.126 176.300 -0.004 0.000 1.055 30 D CA 1.005 55.003 54.000 -0.004 0.000 0.856 30 D CB 0.437 41.235 40.800 -0.003 0.000 0.957 30 D HN 0.460 nan 8.370 nan 0.000 0.509 31 A N 0.797 123.615 122.820 -0.004 0.000 1.884 31 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 31 A C 2.138 179.718 177.584 -0.007 0.000 1.197 31 A CA 1.827 53.861 52.037 -0.004 0.000 0.637 31 A CB -0.519 18.479 19.000 -0.004 0.000 0.827 31 A HN 0.194 nan 8.150 nan 0.000 0.450 32 R N -0.502 119.992 120.500 -0.009 0.000 2.066 32 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 32 R C 2.046 178.337 176.300 -0.015 0.000 1.131 32 R CA 1.721 57.814 56.100 -0.013 0.000 0.955 32 R CB -0.389 29.903 30.300 -0.013 0.000 0.851 32 R HN 0.562 nan 8.270 nan 0.000 0.432 33 I N 0.762 121.324 120.570 -0.013 0.000 2.361 33 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 33 I C 2.509 178.620 176.117 -0.011 0.000 1.133 33 I CA 1.182 62.474 61.300 -0.013 0.000 1.413 33 I CB -0.310 37.684 38.000 -0.010 0.000 1.073 33 I HN 0.306 nan 8.210 nan 0.000 0.424 34 A N 0.721 123.536 122.820 -0.008 0.000 1.898 34 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 34 A C 2.561 180.142 177.584 -0.005 0.000 1.181 34 A CA 1.596 53.630 52.037 -0.005 0.000 0.620 34 A CB -0.748 18.250 19.000 -0.002 0.000 0.819 34 A HN 0.397 nan 8.150 nan 0.000 0.442 35 A N 0.094 122.910 122.820 -0.007 0.000 1.877 35 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 35 A C 2.110 179.686 177.584 -0.014 0.000 1.186 35 A CA 1.521 53.553 52.037 -0.007 0.000 0.620 35 A CB -0.643 18.351 19.000 -0.010 0.000 0.822 35 A HN 0.487 nan 8.150 nan 0.000 0.443 36 I N -0.245 120.311 120.570 -0.022 0.000 2.208 36 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 36 I C 2.700 178.803 176.117 -0.023 0.000 1.097 36 I CA 1.216 62.496 61.300 -0.034 0.000 1.363 36 I CB -0.639 37.336 38.000 -0.042 0.000 1.051 36 I HN 0.405 nan 8.210 nan 0.000 0.413 37 G N 0.282 109.074 108.800 -0.013 0.000 2.418 37 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 37 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 37 G C 1.284 176.185 174.900 0.002 0.000 1.158 37 G CA 0.906 46.002 45.100 -0.005 0.000 0.771 37 G HN 0.284 nan 8.290 nan 0.000 0.545 38 D N 0.116 120.518 120.400 0.004 0.000 2.144 38 D HA -0.064 4.575 4.640 -0.001 0.000 0.200 38 D C 2.738 179.048 176.300 0.017 0.000 0.978 38 D CA 0.483 54.489 54.000 0.012 0.000 0.833 38 D CB -0.218 40.590 40.800 0.013 0.000 0.961 38 D HN 0.202 nan 8.370 nan 0.000 0.470 39 V N 1.106 121.026 119.914 0.009 0.000 2.427 39 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 39 V C 2.132 178.237 176.094 0.018 0.000 1.051 39 V CA 1.609 63.917 62.300 0.014 0.000 1.048 39 V CB -0.322 31.495 31.823 -0.010 0.000 0.666 39 V HN 0.085 nan 8.190 nan 0.000 0.456 40 D N 0.079 120.485 120.400 0.009 0.000 2.117 40 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 40 D C 2.220 178.535 176.300 0.025 0.000 0.987 40 D CA 1.649 55.660 54.000 0.019 0.000 0.829 40 D CB -0.047 40.759 40.800 0.010 0.000 0.961 40 D HN 0.543 nan 8.370 nan 0.000 0.460 41 E N -0.784 119.428 120.200 0.020 0.000 2.077 41 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 41 E C 2.192 178.808 176.600 0.027 0.000 0.989 41 E CA 0.682 57.094 56.400 0.021 0.000 0.800 41 E CB -0.173 29.538 29.700 0.018 0.000 0.746 41 E HN 0.245 nan 8.360 nan 0.000 0.452 42 L N 1.682 122.924 121.223 0.033 0.000 2.017 42 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 42 L C 1.967 178.863 176.870 0.043 0.000 1.073 42 L CA 1.971 56.836 54.840 0.041 0.000 0.745 42 L CB -0.899 41.192 42.059 0.054 0.000 0.894 42 L HN 0.110 nan 8.230 nan 0.000 0.432 43 N N -0.643 118.085 118.700 0.047 0.000 2.149 43 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 43 N C 1.856 177.386 175.510 0.033 0.000 1.019 43 N CA 1.564 54.643 53.050 0.049 0.000 0.857 43 N CB -0.204 38.319 38.487 0.059 0.000 0.997 43 N HN 0.480 nan 8.380 nan 0.000 0.426 44 S N 0.142 115.858 115.700 0.028 0.000 2.383 44 S HA -0.037 4.432 4.470 -0.001 0.000 0.227 44 S C 1.713 176.322 174.600 0.015 0.000 1.026 44 S CA 0.636 58.848 58.200 0.019 0.000 0.981 44 S CB -0.105 63.106 63.200 0.018 0.000 0.818 44 S HN 0.380 nan 8.310 nan 0.000 0.472 45 Q N 0.757 120.568 119.800 0.018 0.000 2.167 45 Q HA 0.070 4.410 4.340 -0.001 0.000 0.202 45 Q C 2.090 178.096 176.000 0.008 0.000 0.970 45 Q CA 0.909 56.721 55.803 0.014 0.000 0.855 45 Q CB -0.395 28.354 28.738 0.019 0.000 0.911 45 Q HN 0.557 nan 8.270 nan 0.000 0.438 46 I N -0.146 120.432 120.570 0.013 0.000 2.394 46 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 46 I C 2.183 178.299 176.117 -0.001 0.000 1.136 46 I CA 0.984 62.287 61.300 0.005 0.000 1.425 46 I CB -0.467 37.545 38.000 0.019 0.000 1.079 46 I HN 0.187 nan 8.210 nan 0.000 0.425 47 G N 0.500 109.302 108.800 0.003 0.000 2.422 47 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 47 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 47 G C 1.693 176.590 174.900 -0.005 0.000 1.146 47 G CA 0.695 45.793 45.100 -0.003 0.000 0.769 47 G HN 0.241 nan 8.290 nan 0.000 0.547 48 V N 0.659 120.571 119.914 -0.003 0.000 2.358 48 V HA -0.097 4.022 4.120 -0.001 0.000 0.246 48 V C 2.633 178.721 176.094 -0.011 0.000 1.047 48 V CA 1.483 63.780 62.300 -0.005 0.000 1.035 48 V CB -0.343 31.479 31.823 -0.001 0.000 0.658 48 V HN 0.363 nan 8.190 nan 0.000 0.452 49 L N -0.188 121.026 121.223 -0.015 0.000 2.083 49 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 49 L C 2.059 178.911 176.870 -0.030 0.000 1.083 49 L CA 1.822 56.646 54.840 -0.027 0.000 0.752 49 L CB -0.600 41.436 42.059 -0.038 0.000 0.899 49 L HN 0.222 nan 8.230 nan 0.000 0.433 50 L N -0.480 120.728 121.223 -0.024 0.000 2.456 50 L HA -0.045 4.294 4.340 -0.001 0.000 0.224 50 L C 2.254 179.114 176.870 -0.017 0.000 1.148 50 L CA 0.674 55.500 54.840 -0.023 0.000 0.825 50 L CB -0.606 41.444 42.059 -0.015 0.000 0.937 50 L HN 0.376 nan 8.230 nan 0.000 0.450 51 A N -1.307 121.505 122.820 -0.015 0.000 2.238 51 A HA 0.047 4.367 4.320 -0.001 0.000 0.208 51 A C 0.878 178.454 177.584 -0.013 0.000 1.177 51 A CA 0.309 52.339 52.037 -0.011 0.000 0.804 51 A CB -0.091 18.903 19.000 -0.009 0.000 0.823 51 A HN 0.170 nan 8.150 nan 0.000 0.482 52 E N 0.796 120.985 120.200 -0.018 0.000 2.250 52 E HA 0.341 4.690 4.350 -0.001 0.000 0.265 52 E C -2.639 173.949 176.600 -0.021 0.000 1.033 52 E CA -2.234 54.154 56.400 -0.019 0.000 0.888 52 E CB 0.410 30.096 29.700 -0.024 0.000 1.151 52 E HN 0.143 nan 8.360 nan 0.000 0.412 53 P HA 0.255 nan 4.420 nan 0.000 0.276 53 P C -0.606 176.679 177.300 -0.026 0.000 1.230 53 P CA 0.127 63.216 63.100 -0.018 0.000 0.776 53 P CB 0.679 32.371 31.700 -0.014 0.000 0.888 54 L N 3.698 124.906 121.223 -0.026 0.000 2.415 54 L HA 0.504 4.843 4.340 -0.001 0.000 0.256 54 L C -2.482 174.374 176.870 -0.024 0.000 1.010 54 L CA -2.524 52.294 54.840 -0.036 0.000 0.826 54 L CB 2.110 44.139 42.059 -0.050 0.000 1.405 54 L HN 0.153 nan 8.230 nan 0.000 0.410 55 P HA 0.108 nan 4.420 nan 0.000 0.271 55 P C -0.261 177.042 177.300 0.005 0.000 1.218 55 P CA -0.289 62.812 63.100 0.002 0.000 0.780 55 P CB 0.627 32.338 31.700 0.018 0.000 0.901 56 D N 1.429 121.839 120.400 0.017 0.000 2.133 56 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 56 D C 1.343 177.659 176.300 0.026 0.000 0.997 56 D CA 1.465 55.476 54.000 0.018 0.000 0.840 56 D CB -0.302 40.511 40.800 0.022 0.000 0.947 56 D HN 0.575 nan 8.370 nan 0.000 0.452 57 D N 0.956 121.391 120.400 0.059 0.000 2.117 57 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 57 D C 2.200 178.535 176.300 0.059 0.000 0.982 57 D CA 0.633 54.691 54.000 0.096 0.000 0.828 57 D CB -0.714 40.197 40.800 0.185 0.000 0.967 57 D HN 0.130 nan 8.370 nan 0.000 0.464 58 V N 1.120 121.042 119.914 0.012 0.000 2.343 58 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 58 V C 2.908 178.909 176.094 -0.156 0.000 1.051 58 V CA 1.941 64.147 62.300 -0.158 0.000 1.036 58 V CB -0.806 30.900 31.823 -0.194 0.000 0.654 58 V HN 0.203 nan 8.190 nan 0.000 0.451 59 R N 0.347 120.798 120.500 -0.082 0.000 2.081 59 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 59 R C 2.287 178.555 176.300 -0.054 0.000 1.131 59 R CA 1.723 57.786 56.100 -0.062 0.000 0.960 59 R CB -0.462 29.821 30.300 -0.028 0.000 0.856 59 R HN 0.474 nan 8.270 nan 0.000 0.436 60 A N 0.686 123.484 122.820 -0.038 0.000 1.902 60 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 60 A C 2.362 179.913 177.584 -0.057 0.000 1.181 60 A CA 1.696 53.728 52.037 -0.009 0.000 0.623 60 A CB -0.799 18.219 19.000 0.031 0.000 0.818 60 A HN 0.560 nan 8.150 nan 0.000 0.443 61 A N -0.178 122.496 122.820 -0.242 0.000 1.858 61 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 61 A C 2.179 179.523 177.584 -0.400 0.000 1.190 61 A CA 1.474 53.108 52.037 -0.672 0.000 0.617 61 A CB -0.673 17.593 19.000 -1.222 0.000 0.827 61 A HN 0.464 nan 8.150 nan 0.000 0.443 62 L N -0.311 120.757 121.223 -0.259 0.000 2.042 62 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 62 L C 2.872 179.748 176.870 0.010 0.000 1.076 62 L CA 1.574 56.345 54.840 -0.115 0.000 0.749 62 L CB -0.553 41.442 42.059 -0.106 0.000 0.893 62 L HN 0.341 nan 8.230 nan 0.000 0.432 63 S N -0.074 115.646 115.700 0.033 0.000 2.368 63 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 63 S C 2.196 176.966 174.600 0.283 0.000 1.030 63 S CA 1.221 59.501 58.200 0.132 0.000 0.999 63 S CB -0.296 62.975 63.200 0.118 0.000 0.844 63 S HN 0.508 nan 8.310 nan 0.000 0.459 64 A N 1.361 124.317 122.820 0.226 0.000 1.902 64 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 64 A C 2.059 179.880 177.584 0.395 0.000 1.181 64 A CA 1.148 53.365 52.037 0.300 0.000 0.623 64 A CB -0.706 18.513 19.000 0.364 0.000 0.818 64 A HN 0.481 nan 8.150 nan 0.000 0.443 65 I N -0.390 120.384 120.570 0.340 0.000 2.286 65 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 65 I C 2.769 179.057 176.117 0.284 0.000 1.115 65 I CA 1.407 62.927 61.300 0.368 0.000 1.392 65 I CB -0.368 37.794 38.000 0.270 0.000 1.065 65 I HN 0.445 nan 8.210 nan 0.000 0.418 66 Q N -0.137 119.793 119.800 0.216 0.000 2.096 66 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 66 Q C 2.170 178.236 176.000 0.109 0.000 0.982 66 Q CA 1.823 57.697 55.803 0.117 0.000 0.850 66 Q CB -0.259 28.491 28.738 0.019 0.000 0.901 66 Q HN 0.636 nan 8.270 nan 0.000 0.422 67 H N 0.428 119.579 119.070 0.135 0.000 2.357 67 H HA -0.093 4.463 4.556 0.000 0.000 0.301 67 H C 1.642 177.077 175.328 0.178 0.000 1.082 67 H CA 1.407 57.542 56.048 0.145 0.000 1.342 67 H CB -0.057 29.777 29.762 0.119 0.000 1.389 67 H HN 0.223 nan 8.280 nan 0.000 0.511 68 D N 0.344 120.917 120.400 0.289 0.000 2.104 68 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 68 D C 2.203 178.452 176.300 -0.084 0.000 0.994 68 D CA 0.854 54.911 54.000 0.095 0.000 0.830 68 D CB -0.353 40.531 40.800 0.141 0.000 0.959 68 D HN 0.305 nan 8.370 nan 0.000 0.452 69 L N -0.358 120.873 121.223 0.013 0.000 2.131 69 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 69 L C 2.326 179.202 176.870 0.011 0.000 1.092 69 L CA 0.545 55.375 54.840 -0.018 0.000 0.759 69 L CB -0.357 41.743 42.059 0.069 0.000 0.903 69 L HN -0.021 nan 8.230 nan 0.000 0.435 70 F N 1.305 121.230 119.950 -0.041 0.000 2.102 70 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 70 F C 2.218 178.000 175.800 -0.029 0.000 1.105 70 F CA 1.729 59.709 58.000 -0.034 0.000 1.239 70 F CB -0.158 38.821 39.000 -0.035 0.000 0.991 70 F HN 0.097 nan 8.300 nan 0.000 0.474 71 D N 0.554 120.998 120.400 0.074 0.000 2.144 71 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 71 D C 2.418 178.619 176.300 -0.165 0.000 0.978 71 D CA 1.251 55.235 54.000 -0.027 0.000 0.833 71 D CB -0.627 40.190 40.800 0.030 0.000 0.961 71 D HN 0.387 nan 8.370 nan 0.000 0.470 72 L N 0.702 121.794 121.223 -0.219 0.000 2.017 72 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 72 L C 2.293 179.055 176.870 -0.181 0.000 1.073 72 L CA 1.824 56.518 54.840 -0.244 0.000 0.745 72 L CB -0.517 41.366 42.059 -0.293 0.000 0.894 72 L HN 0.055 nan 8.230 nan 0.000 0.432 73 G N -1.117 107.568 108.800 -0.191 0.000 2.422 73 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 73 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 73 G C 1.451 176.237 174.900 -0.190 0.000 1.146 73 G CA 0.613 45.604 45.100 -0.182 0.000 0.769 73 G HN 0.564 nan 8.290 nan 0.000 0.547 74 G N 0.268 108.921 108.800 -0.245 0.000 2.408 74 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.217 74 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.217 74 G C 1.519 176.446 174.900 0.045 0.000 1.150 74 G CA 1.117 46.134 45.100 -0.138 0.000 0.776 74 G HN 0.538 nan 8.290 nan 0.000 0.542 75 E N 0.012 120.194 120.200 -0.029 0.000 2.072 75 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 75 E C 2.484 179.054 176.600 -0.050 0.000 0.985 75 E CA 0.440 56.786 56.400 -0.089 0.000 0.801 75 E CB -0.181 29.387 29.700 -0.220 0.000 0.750 75 E HN 0.446 nan 8.360 nan 0.000 0.452 76 L N 0.346 121.530 121.223 -0.065 0.000 2.131 76 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 76 L C 2.829 179.681 176.870 -0.031 0.000 1.092 76 L CA 0.839 55.650 54.840 -0.049 0.000 0.759 76 L CB -0.457 41.569 42.059 -0.055 0.000 0.903 76 L HN 0.423 nan 8.230 nan 0.000 0.435 77 C N 0.055 119.336 119.300 -0.031 0.000 2.518 77 C HA 0.073 4.533 4.460 -0.001 0.000 0.279 77 C C 1.479 176.467 174.990 -0.003 0.000 1.279 77 C CA -0.298 58.705 59.018 -0.026 0.000 1.703 77 C CB -0.301 27.408 27.740 -0.051 0.000 2.072 77 C HN 0.185 nan 8.230 nan 0.000 0.487 78 I N 3.726 124.314 120.570 0.030 0.000 2.352 78 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 78 I C -1.916 174.242 176.117 0.069 0.000 1.036 78 I CA -1.607 59.719 61.300 0.043 0.000 1.336 78 I CB 0.959 38.973 38.000 0.023 0.000 1.407 78 I HN 0.300 nan 8.210 nan 0.000 0.497 79 P HA 0.066 nan 4.420 nan 0.000 0.271 79 P C 0.709 178.037 177.300 0.047 0.000 1.216 79 P CA 0.364 63.482 63.100 0.029 0.000 0.771 79 P CB 1.112 32.820 31.700 0.013 0.000 0.864 80 G N 1.486 110.310 108.800 0.039 0.000 2.184 80 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.264 80 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.264 80 G C 0.086 175.036 174.900 0.082 0.000 0.975 80 G CA 0.585 45.711 45.100 0.043 0.000 0.642 80 G HN 0.905 nan 8.290 nan 0.000 0.536 81 H N 0.578 119.637 119.070 -0.019 0.000 2.459 81 H HA 0.794 5.349 4.556 -0.001 0.000 0.332 81 H C -0.015 175.296 175.328 -0.028 0.000 1.094 81 H CA 0.266 56.301 56.048 -0.021 0.000 1.224 81 H CB 1.263 31.009 29.762 -0.027 0.000 1.449 81 H HN 0.666 nan 8.280 nan 0.000 0.484 82 A N 3.171 125.660 122.820 -0.552 0.000 2.380 82 A HA 0.764 5.083 4.320 -0.001 0.000 0.315 82 A C -0.160 177.088 177.584 -0.560 0.000 1.101 82 A CA -0.069 51.685 52.037 -0.472 0.000 0.771 82 A CB 1.293 20.176 19.000 -0.195 0.000 1.287 82 A HN 0.983 nan 8.150 nan 0.000 0.436 83 A N 0.931 123.520 122.820 -0.384 0.000 1.999 83 A HA 0.419 4.738 4.320 -0.001 0.000 0.190 83 A C 0.074 177.526 177.584 -0.220 0.000 1.737 83 A CA 0.213 52.109 52.037 -0.235 0.000 1.257 83 A CB 0.153 19.031 19.000 -0.204 0.000 1.401 83 A HN 0.573 nan 8.150 nan 0.000 0.430 84 I N 3.128 123.520 120.570 -0.296 0.000 2.352 84 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 84 I C 0.705 176.795 176.117 -0.044 0.000 1.036 84 I CA 0.527 61.603 61.300 -0.374 0.000 1.336 84 I CB 0.196 38.004 38.000 -0.321 0.000 1.407 84 I HN 0.433 nan 8.210 nan 0.000 0.497 85 T N 0.886 115.585 114.554 0.242 0.000 2.883 85 T HA 0.370 4.720 4.350 -0.001 0.000 0.284 85 T C 0.750 175.563 174.700 0.189 0.000 1.041 85 T CA -0.644 61.577 62.100 0.203 0.000 1.007 85 T CB 1.851 70.832 68.868 0.187 0.000 1.220 85 T HN 0.403 nan 8.240 nan 0.000 0.552 86 D N 0.444 120.902 120.400 0.096 0.000 2.149 86 D HA -0.053 4.586 4.640 -0.001 0.000 0.198 86 D C 2.301 178.627 176.300 0.044 0.000 0.990 86 D CA 1.691 55.728 54.000 0.062 0.000 0.839 86 D CB -0.719 40.097 40.800 0.026 0.000 0.948 86 D HN 0.724 nan 8.370 nan 0.000 0.460 87 A N 0.737 123.564 122.820 0.012 0.000 1.940 87 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 87 A C 1.925 179.443 177.584 -0.109 0.000 1.176 87 A CA 1.378 53.364 52.037 -0.084 0.000 0.631 87 A CB -0.735 18.174 19.000 -0.152 0.000 0.814 87 A HN 0.365 nan 8.150 nan 0.000 0.446 88 H N -0.299 118.793 119.070 0.035 0.000 2.357 88 H HA -0.018 4.538 4.556 0.000 0.000 0.301 88 H C 2.112 177.501 175.328 0.100 0.000 1.082 88 H CA 1.628 57.746 56.048 0.116 0.000 1.342 88 H CB -0.262 29.629 29.762 0.214 0.000 1.389 88 H HN 0.425 nan 8.280 nan 0.000 0.511 89 L N 0.262 121.610 121.223 0.209 0.000 2.046 89 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 89 L C 2.976 179.838 176.870 -0.013 0.000 1.077 89 L CA 0.906 55.797 54.840 0.084 0.000 0.747 89 L CB -0.613 41.493 42.059 0.078 0.000 0.896 89 L HN 0.198 nan 8.230 nan 0.000 0.432 90 A N 0.311 123.111 122.820 -0.033 0.000 1.908 90 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 90 A C 2.450 179.931 177.584 -0.172 0.000 1.181 90 A CA 1.917 53.903 52.037 -0.084 0.000 0.627 90 A CB -0.606 18.344 19.000 -0.084 0.000 0.818 90 A HN 0.354 nan 8.150 nan 0.000 0.445 91 R N -0.402 119.947 120.500 -0.252 0.000 2.096 91 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 91 R C 1.949 177.889 176.300 -0.600 0.000 1.127 91 R CA 1.405 57.185 56.100 -0.533 0.000 0.968 91 R CB -0.365 29.557 30.300 -0.631 0.000 0.861 91 R HN 0.535 nan 8.270 nan 0.000 0.440 92 L N 0.438 121.506 121.223 -0.260 0.000 2.056 92 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 92 L C 1.902 178.791 176.870 0.031 0.000 1.078 92 L CA 1.236 56.065 54.840 -0.017 0.000 0.749 92 L CB -0.518 41.494 42.059 -0.077 0.000 0.901 92 L HN 0.216 nan 8.230 nan 0.000 0.433 93 D N 0.252 120.632 120.400 -0.033 0.000 2.123 93 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 93 D C 2.097 178.408 176.300 0.019 0.000 0.992 93 D CA 1.546 55.547 54.000 0.002 0.000 0.833 93 D CB -0.348 40.441 40.800 -0.020 0.000 0.954 93 D HN 0.355 nan 8.370 nan 0.000 0.455 94 G N -0.008 108.753 108.800 -0.064 0.000 2.418 94 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 94 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 94 G C 1.345 176.307 174.900 0.102 0.000 1.158 94 G CA 0.326 45.391 45.100 -0.059 0.000 0.771 94 G HN 0.210 nan 8.290 nan 0.000 0.545 95 W N 0.694 122.052 121.300 0.096 0.000 2.388 95 W HA 0.155 4.814 4.660 -0.002 0.000 0.294 95 W C 2.478 179.159 176.519 0.270 0.000 1.212 95 W CA 0.160 57.630 57.345 0.209 0.000 1.271 95 W CB -1.033 28.587 29.460 0.267 0.000 1.126 95 W HN 0.162 nan 8.180 nan 0.000 0.535 96 L N 0.120 121.577 121.223 0.391 0.000 1.994 96 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 96 L C 2.708 179.702 176.870 0.206 0.000 1.071 96 L CA 1.766 56.768 54.840 0.270 0.000 0.745 96 L CB -1.236 40.925 42.059 0.169 0.000 0.892 96 L HN -0.139 nan 8.230 nan 0.000 0.431 97 A N -0.714 122.199 122.820 0.155 0.000 1.883 97 A HA -0.327 3.992 4.320 -0.001 0.000 0.217 97 A C 2.086 179.729 177.584 0.098 0.000 1.186 97 A CA 2.162 54.261 52.037 0.103 0.000 0.624 97 A CB -0.924 18.120 19.000 0.073 0.000 0.822 97 A HN 0.579 nan 8.150 nan 0.000 0.444 98 H N -1.725 117.359 119.070 0.023 0.000 2.253 98 H HA -0.204 4.351 4.556 -0.001 0.000 0.296 98 H C 1.810 177.060 175.328 -0.130 0.000 1.074 98 H CA 2.471 58.464 56.048 -0.092 0.000 1.263 98 H CB -0.552 29.095 29.762 -0.192 0.000 1.363 98 H HN 0.495 nan 8.280 nan 0.000 0.489 99 Y N 0.319 120.568 120.300 -0.085 0.000 2.274 99 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 99 Y C 2.640 178.478 175.900 -0.102 0.000 1.145 99 Y CA 1.524 59.528 58.100 -0.160 0.000 1.203 99 Y CB -0.620 37.834 38.460 -0.010 0.000 0.984 99 Y HN 0.402 nan 8.280 nan 0.000 0.533 100 N N -0.871 117.890 118.700 0.102 0.000 2.188 100 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 100 N C 1.932 177.450 175.510 0.013 0.000 1.018 100 N CA 0.773 53.866 53.050 0.073 0.000 0.858 100 N CB -0.366 38.175 38.487 0.090 0.000 0.989 100 N HN 0.324 nan 8.380 nan 0.000 0.426 101 G N -0.211 108.570 108.800 -0.031 0.000 2.956 101 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.207 101 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.207 101 G C 0.925 175.776 174.900 -0.081 0.000 1.162 101 G CA -0.016 45.057 45.100 -0.045 0.000 0.796 101 G HN 0.314 nan 8.290 nan 0.000 0.527 102 Q N -0.572 119.164 119.800 -0.106 0.000 2.217 102 Q HA 0.379 4.719 4.340 -0.001 0.000 0.217 102 Q C -0.036 175.944 176.000 -0.034 0.000 0.844 102 Q CA -0.129 55.611 55.803 -0.104 0.000 0.957 102 Q CB 0.258 28.876 28.738 -0.199 0.000 1.127 102 Q HN 0.315 nan 8.270 nan 0.000 0.503 103 L N 1.687 122.902 121.223 -0.013 0.000 2.333 103 L HA 0.637 4.976 4.340 -0.001 0.000 0.263 103 L C -2.207 174.666 176.870 0.006 0.000 1.014 103 L CA -2.322 52.520 54.840 0.003 0.000 0.820 103 L CB 1.772 43.841 42.059 0.017 0.000 1.352 103 L HN 0.077 nan 8.230 nan 0.000 0.421 104 P HA 0.271 nan 4.420 nan 0.000 0.276 104 P C -2.673 174.637 177.300 0.016 0.000 1.244 104 P CA -1.292 61.812 63.100 0.007 0.000 0.801 104 P CB -0.076 31.626 31.700 0.003 0.000 1.006 105 P HA 0.060 nan 4.420 nan 0.000 0.269 105 P C -0.241 177.072 177.300 0.021 0.000 1.215 105 P CA -0.327 62.784 63.100 0.018 0.000 0.780 105 P CB 0.467 32.171 31.700 0.007 0.000 0.898 106 L N 2.699 123.942 121.223 0.034 0.000 2.477 106 L HA -0.007 4.332 4.340 -0.001 0.000 0.272 106 L C 1.683 178.549 176.870 -0.007 0.000 1.157 106 L CA 0.602 55.465 54.840 0.039 0.000 0.889 106 L CB -0.262 41.839 42.059 0.070 0.000 1.158 106 L HN 0.527 nan 8.230 nan 0.000 0.473 107 E N 2.295 122.489 120.200 -0.010 0.000 2.364 107 E HA 0.118 4.468 4.350 -0.001 0.000 0.196 107 E C 0.089 176.650 176.600 -0.064 0.000 0.990 107 E CA 0.024 56.405 56.400 -0.032 0.000 0.886 107 E CB 0.530 30.222 29.700 -0.014 0.000 0.866 107 E HN 0.569 nan 8.360 nan 0.000 0.493 108 E N -0.485 119.677 120.200 -0.064 0.000 2.429 108 E HA 0.275 4.624 4.350 -0.001 0.000 0.280 108 E C -1.625 174.942 176.600 -0.055 0.000 1.068 108 E CA -0.833 55.503 56.400 -0.107 0.000 0.837 108 E CB 0.481 30.171 29.700 -0.016 0.000 1.357 108 E HN -0.014 nan 8.360 nan 0.000 0.455 109 F N 1.307 121.287 119.950 0.051 0.000 2.602 109 F HA 0.253 4.779 4.527 -0.001 0.000 0.367 109 F C 0.679 176.524 175.800 0.075 0.000 1.126 109 F CA 0.513 58.552 58.000 0.065 0.000 1.321 109 F CB 0.229 39.251 39.000 0.038 0.000 1.094 109 F HN 0.259 nan 8.300 nan 0.000 0.594 110 I N 4.190 124.960 120.570 0.334 0.000 2.460 110 I HA 0.295 4.464 4.170 -0.001 0.000 0.298 110 I C -0.459 175.726 176.117 0.114 0.000 0.989 110 I CA -0.753 60.666 61.300 0.199 0.000 1.173 110 I CB 1.538 39.663 38.000 0.209 0.000 1.338 110 I HN 0.288 nan 8.210 nan 0.000 0.456 111 L N 6.815 128.044 121.223 0.010 0.000 2.325 111 L HA 0.437 4.776 4.340 -0.001 0.000 0.279 111 L C -2.157 174.576 176.870 -0.229 0.000 1.054 111 L CA -1.831 52.969 54.840 -0.067 0.000 0.804 111 L CB 1.330 43.364 42.059 -0.042 0.000 1.200 111 L HN 0.312 nan 8.230 nan 0.000 0.436 112 P HA 0.250 nan 4.420 nan 0.000 0.270 112 P C -0.207 176.923 177.300 -0.283 0.000 1.242 112 P CA 0.314 63.003 63.100 -0.684 0.000 0.768 112 P CB 1.142 32.577 31.700 -0.442 0.000 0.820 113 G N 1.066 109.763 108.800 -0.172 0.000 2.343 113 G HA2 0.514 4.474 3.960 -0.001 0.000 0.289 113 G HA3 0.514 4.474 3.960 -0.001 0.000 0.289 113 G C -0.502 174.405 174.900 0.012 0.000 1.295 113 G CA 0.600 45.683 45.100 -0.028 0.000 0.869 113 G HN 0.784 nan 8.290 nan 0.000 0.522 114 G N -1.015 107.788 108.800 0.004 0.000 2.348 114 G HA2 0.504 4.464 3.960 -0.001 0.000 0.199 114 G HA3 0.504 4.464 3.960 -0.001 0.000 0.199 114 G C 0.661 175.562 174.900 0.002 0.000 1.235 114 G CA 1.138 46.239 45.100 0.003 0.000 1.264 114 G HN 2.467 nan 8.290 nan 0.000 0.543 115 A N 0.203 123.021 122.820 -0.003 0.000 2.466 115 A HA 0.597 4.916 4.320 -0.001 0.000 0.238 115 A C 1.647 179.228 177.584 -0.005 0.000 1.074 115 A CA 1.356 53.388 52.037 -0.008 0.000 0.774 115 A CB 0.255 19.245 19.000 -0.016 0.000 1.015 115 A HN 1.320 nan 8.150 nan 0.000 0.498 116 R N 1.222 121.718 120.500 -0.007 0.000 2.103 116 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 116 R C 1.994 178.289 176.300 -0.010 0.000 1.142 116 R CA 2.198 58.295 56.100 -0.005 0.000 0.960 116 R CB -0.751 29.546 30.300 -0.007 0.000 0.858 116 R HN 0.878 nan 8.270 nan 0.000 0.439 117 G N -0.159 108.628 108.800 -0.022 0.000 2.446 117 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 117 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 117 G C 1.528 176.399 174.900 -0.048 0.000 1.168 117 G CA 0.831 45.909 45.100 -0.038 0.000 0.771 117 G HN 0.504 nan 8.290 nan 0.000 0.551 118 A N 1.176 123.972 122.820 -0.040 0.000 1.902 118 A HA 0.240 4.560 4.320 -0.001 0.000 0.217 118 A C 2.835 180.441 177.584 0.037 0.000 1.181 118 A CA 2.362 54.373 52.037 -0.042 0.000 0.623 118 A CB -0.844 18.147 19.000 -0.014 0.000 0.818 118 A HN 0.836 nan 8.150 nan 0.000 0.443 119 A N -0.276 122.582 122.820 0.063 0.000 1.902 119 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 119 A C 2.178 179.806 177.584 0.075 0.000 1.181 119 A CA 1.544 53.637 52.037 0.095 0.000 0.623 119 A CB -0.611 18.415 19.000 0.043 0.000 0.818 119 A HN 0.480 nan 8.150 nan 0.000 0.443 120 L N -0.880 120.357 121.223 0.023 0.000 2.093 120 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 120 L C 3.098 179.964 176.870 -0.008 0.000 1.085 120 L CA 0.964 55.810 54.840 0.009 0.000 0.755 120 L CB -0.567 41.487 42.059 -0.009 0.000 0.904 120 L HN 0.443 nan 8.230 nan 0.000 0.435 121 A N -0.872 121.914 122.820 -0.057 0.000 1.940 121 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 121 A C 2.136 179.645 177.584 -0.125 0.000 1.176 121 A CA 1.494 53.456 52.037 -0.125 0.000 0.631 121 A CB -0.758 18.108 19.000 -0.223 0.000 0.814 121 A HN 0.418 nan 8.150 nan 0.000 0.446 122 H N -0.933 118.125 119.070 -0.019 0.000 2.389 122 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 122 H C 2.307 177.649 175.328 0.024 0.000 1.081 122 H CA 1.643 57.698 56.048 0.012 0.000 1.345 122 H CB -0.261 29.504 29.762 0.005 0.000 1.393 122 H HN 0.298 nan 8.280 nan 0.000 0.520 123 V N 0.095 120.081 119.914 0.121 0.000 2.358 123 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 123 V C 2.777 178.905 176.094 0.056 0.000 1.047 123 V CA 1.438 63.783 62.300 0.076 0.000 1.035 123 V CB -0.596 31.256 31.823 0.049 0.000 0.658 123 V HN 0.490 nan 8.190 nan 0.000 0.452 124 C N -0.452 118.869 119.300 0.035 0.000 2.413 124 C HA -0.169 4.290 4.460 -0.001 0.000 0.276 124 C C 2.903 177.918 174.990 0.041 0.000 1.248 124 C CA 1.455 60.489 59.018 0.027 0.000 1.742 124 C CB -1.198 26.543 27.740 0.002 0.000 2.017 124 C HN 0.571 nan 8.230 nan 0.000 0.481 125 R N 1.165 121.694 120.500 0.048 0.000 2.083 125 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 125 R C 2.242 178.593 176.300 0.086 0.000 1.137 125 R CA 2.500 58.646 56.100 0.077 0.000 0.951 125 R CB -0.640 29.734 30.300 0.123 0.000 0.851 125 R HN 0.705 nan 8.270 nan 0.000 0.434 126 T N -2.077 112.533 114.554 0.092 0.000 2.867 126 T HA -0.028 4.321 4.350 -0.001 0.000 0.268 126 T C 1.927 176.659 174.700 0.053 0.000 1.057 126 T CA 1.229 63.373 62.100 0.073 0.000 1.136 126 T CB -0.274 68.636 68.868 0.070 0.000 0.874 126 T HN 0.084 nan 8.240 nan 0.000 0.466 127 V N 0.648 120.592 119.914 0.050 0.000 2.548 127 V HA -0.078 4.041 4.120 -0.001 0.000 0.249 127 V C 3.038 179.160 176.094 0.045 0.000 1.055 127 V CA 1.142 63.467 62.300 0.041 0.000 1.065 127 V CB -0.858 30.987 31.823 0.037 0.000 0.681 127 V HN 0.763 nan 8.190 nan 0.000 0.462 128 C N 0.686 120.018 119.300 0.054 0.000 2.446 128 C HA -0.106 4.354 4.460 -0.001 0.000 0.277 128 C C 3.031 178.054 174.990 0.056 0.000 1.275 128 C CA 0.827 59.882 59.018 0.062 0.000 1.727 128 C CB -1.024 26.758 27.740 0.069 0.000 2.010 128 C HN 0.489 nan 8.230 nan 0.000 0.486 129 R N 0.306 120.836 120.500 0.050 0.000 2.115 129 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 129 R C 2.424 178.744 176.300 0.034 0.000 1.111 129 R CA 1.385 57.509 56.100 0.041 0.000 0.976 129 R CB -0.635 29.688 30.300 0.039 0.000 0.870 129 R HN 0.616 nan 8.270 nan 0.000 0.445 130 R N 0.994 121.514 120.500 0.033 0.000 2.075 130 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 130 R C 2.149 178.464 176.300 0.026 0.000 1.126 130 R CA 1.527 57.643 56.100 0.026 0.000 0.963 130 R CB -0.238 30.076 30.300 0.025 0.000 0.858 130 R HN 0.181 nan 8.270 nan 0.000 0.435 131 A N 0.712 123.552 122.820 0.032 0.000 1.930 131 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 131 A C 2.052 179.656 177.584 0.032 0.000 1.175 131 A CA 1.575 53.631 52.037 0.031 0.000 0.627 131 A CB -0.595 18.430 19.000 0.041 0.000 0.815 131 A HN 0.632 nan 8.150 nan 0.000 0.443 132 E N -0.081 120.142 120.200 0.039 0.000 2.077 132 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 132 E C 2.201 178.816 176.600 0.025 0.000 0.989 132 E CA 1.065 57.488 56.400 0.037 0.000 0.800 132 E CB -0.127 29.596 29.700 0.040 0.000 0.746 132 E HN 0.599 nan 8.360 nan 0.000 0.452 133 R N 0.065 120.578 120.500 0.021 0.000 2.081 133 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 133 R C 2.624 178.931 176.300 0.012 0.000 1.131 133 R CA 1.508 57.617 56.100 0.015 0.000 0.960 133 R CB -0.243 30.064 30.300 0.013 0.000 0.856 133 R HN 0.094 nan 8.270 nan 0.000 0.436 134 S N 0.901 116.608 115.700 0.012 0.000 2.383 134 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 134 S C 1.970 176.574 174.600 0.006 0.000 1.026 134 S CA 0.877 59.082 58.200 0.008 0.000 0.981 134 S CB -0.079 63.125 63.200 0.007 0.000 0.818 134 S HN 0.215 nan 8.310 nan 0.000 0.472 135 I N 0.871 121.447 120.570 0.010 0.000 2.315 135 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 135 I C 2.091 178.213 176.117 0.007 0.000 1.117 135 I CA 0.766 62.070 61.300 0.007 0.000 1.404 135 I CB -0.308 37.701 38.000 0.015 0.000 1.071 135 I HN 0.141 nan 8.210 nan 0.000 0.419 136 V N 1.001 120.922 119.914 0.010 0.000 2.358 136 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 136 V C 2.706 178.803 176.094 0.005 0.000 1.047 136 V CA 1.944 64.249 62.300 0.008 0.000 1.035 136 V CB -0.860 30.969 31.823 0.010 0.000 0.658 136 V HN 0.480 nan 8.190 nan 0.000 0.452 137 A N -0.156 122.666 122.820 0.004 0.000 1.902 137 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 137 A C 2.155 179.739 177.584 0.000 0.000 1.181 137 A CA 2.078 54.116 52.037 0.002 0.000 0.623 137 A CB -0.571 18.430 19.000 0.002 0.000 0.818 137 A HN 0.455 nan 8.150 nan 0.000 0.443 138 L N 0.230 121.452 121.223 -0.001 0.000 2.017 138 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 138 L C 2.346 179.214 176.870 -0.004 0.000 1.073 138 L CA 2.449 57.287 54.840 -0.004 0.000 0.745 138 L CB -1.147 40.908 42.059 -0.006 0.000 0.894 138 L HN 0.282 nan 8.230 nan 0.000 0.432 139 G N -1.350 107.449 108.800 -0.003 0.000 2.470 139 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 139 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 139 G C 1.477 176.376 174.900 -0.001 0.000 1.121 139 G CA 0.668 45.767 45.100 -0.003 0.000 0.766 139 G HN 0.650 nan 8.290 nan 0.000 0.553 140 A N 0.689 123.509 122.820 -0.001 0.000 2.072 140 A HA 0.217 4.537 4.320 -0.001 0.000 0.216 140 A C 2.439 180.022 177.584 -0.001 0.000 1.156 140 A CA 1.851 53.887 52.037 -0.000 0.000 0.701 140 A CB -0.123 18.877 19.000 0.000 0.000 0.816 140 A HN 0.656 nan 8.150 nan 0.000 0.458 141 S N -1.564 114.135 115.700 -0.002 0.000 2.559 141 S HA 0.329 4.799 4.470 -0.001 0.000 0.226 141 S C 0.103 174.702 174.600 -0.003 0.000 1.000 141 S CA -0.279 57.919 58.200 -0.002 0.000 0.948 141 S CB 0.190 63.389 63.200 -0.002 0.000 0.870 141 S HN 0.478 nan 8.310 nan 0.000 0.497 142 E N 1.638 121.836 120.200 -0.003 0.000 2.392 142 E HA 0.393 4.742 4.350 -0.001 0.000 0.279 142 E C -3.122 173.475 176.600 -0.005 0.000 0.964 142 E CA -2.380 54.018 56.400 -0.004 0.000 0.777 142 E CB 2.128 31.825 29.700 -0.005 0.000 1.249 142 E HN 0.102 nan 8.360 nan 0.000 0.449 143 P HA 0.125 nan 4.420 nan 0.000 0.271 143 P C -1.156 176.139 177.300 -0.009 0.000 1.226 143 P CA -0.130 62.967 63.100 -0.006 0.000 0.765 143 P CB 0.641 32.338 31.700 -0.004 0.000 0.835 144 L N 3.740 124.957 121.223 -0.010 0.000 2.472 144 L HA 0.442 4.781 4.340 -0.001 0.000 0.260 144 L C -0.443 176.418 176.870 -0.016 0.000 0.963 144 L CA -0.744 54.087 54.840 -0.016 0.000 0.829 144 L CB 1.881 43.931 42.059 -0.015 0.000 1.348 144 L HN 0.188 nan 8.230 nan 0.000 0.408 145 N N 1.942 120.628 118.700 -0.024 0.000 2.371 145 N HA 0.250 4.989 4.740 -0.001 0.000 0.243 145 N C 0.556 176.059 175.510 -0.012 0.000 1.287 145 N CA 0.553 53.590 53.050 -0.021 0.000 0.911 145 N CB 1.358 39.825 38.487 -0.033 0.000 1.142 145 N HN 0.811 nan 8.380 nan 0.000 0.451 146 A N 0.632 123.450 122.820 -0.002 0.000 2.123 146 A HA 0.119 4.439 4.320 -0.001 0.000 0.214 146 A C 2.016 179.612 177.584 0.020 0.000 1.152 146 A CA 1.152 53.194 52.037 0.008 0.000 0.728 146 A CB -0.502 18.505 19.000 0.011 0.000 0.814 146 A HN 0.722 nan 8.150 nan 0.000 0.464 147 A N 1.059 123.889 122.820 0.016 0.000 1.892 147 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 147 A C 0.227 177.846 177.584 0.058 0.000 1.188 147 A CA 2.032 54.091 52.037 0.037 0.000 0.631 147 A CB -1.667 17.341 19.000 0.013 0.000 0.822 147 A HN 0.441 nan 8.150 nan 0.000 0.447 148 P HA -0.225 nan 4.420 nan 0.000 0.214 148 P C 1.638 178.988 177.300 0.084 0.000 1.163 148 P CA 1.894 65.007 63.100 0.021 0.000 0.883 148 P CB -0.209 31.475 31.700 -0.026 0.000 0.788 149 R N -0.021 120.513 120.500 0.057 0.000 2.092 149 R HA -0.022 4.318 4.340 -0.001 0.000 0.231 149 R C 2.102 178.447 176.300 0.075 0.000 1.119 149 R CA 1.212 57.348 56.100 0.061 0.000 0.970 149 R CB -0.819 29.502 30.300 0.035 0.000 0.864 149 R HN 0.113 nan 8.270 nan 0.000 0.440 150 R N -0.364 120.181 120.500 0.076 0.000 2.115 150 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 150 R C 2.013 178.364 176.300 0.085 0.000 1.111 150 R CA 1.591 57.731 56.100 0.066 0.000 0.976 150 R CB -0.481 29.854 30.300 0.058 0.000 0.870 150 R HN 0.296 nan 8.270 nan 0.000 0.445 151 Y N 1.479 121.794 120.300 0.025 0.000 2.133 151 Y HA -0.239 4.310 4.550 -0.000 0.000 0.287 151 Y C 2.239 178.171 175.900 0.055 0.000 1.134 151 Y CA 1.723 59.849 58.100 0.044 0.000 1.133 151 Y CB -0.137 38.337 38.460 0.024 0.000 0.987 151 Y HN -0.113 nan 8.280 nan 0.000 0.502 152 V N -0.934 119.127 119.914 0.246 0.000 2.759 152 V HA -0.222 3.897 4.120 -0.001 0.000 0.256 152 V C 1.935 178.060 176.094 0.052 0.000 1.080 152 V CA 2.097 64.491 62.300 0.157 0.000 1.101 152 V CB -1.192 30.727 31.823 0.160 0.000 0.698 152 V HN 0.595 nan 8.190 nan 0.000 0.477 153 N N 0.859 119.581 118.700 0.036 0.000 2.106 153 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 153 N C 2.183 177.689 175.510 -0.006 0.000 1.029 153 N CA 1.584 54.644 53.050 0.017 0.000 0.848 153 N CB -0.040 38.457 38.487 0.017 0.000 1.007 153 N HN 0.484 nan 8.380 nan 0.000 0.423 154 R N 0.247 120.722 120.500 -0.041 0.000 2.075 154 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 154 R C 2.254 178.522 176.300 -0.055 0.000 1.126 154 R CA 0.683 56.750 56.100 -0.055 0.000 0.963 154 R CB -0.360 29.880 30.300 -0.100 0.000 0.858 154 R HN 0.222 nan 8.270 nan 0.000 0.435 155 L N 0.830 121.985 121.223 -0.113 0.000 2.079 155 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 155 L C 1.858 178.740 176.870 0.019 0.000 1.081 155 L CA 1.808 56.615 54.840 -0.056 0.000 0.752 155 L CB -0.476 41.563 42.059 -0.033 0.000 0.896 155 L HN 0.019 nan 8.230 nan 0.000 0.433 156 S N -0.295 115.423 115.700 0.029 0.000 2.359 156 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 156 S C 1.607 176.250 174.600 0.072 0.000 1.035 156 S CA 1.421 59.652 58.200 0.052 0.000 1.018 156 S CB -0.512 62.715 63.200 0.044 0.000 0.876 156 S HN 0.536 nan 8.310 nan 0.000 0.448 157 D N 1.085 121.516 120.400 0.052 0.000 2.144 157 D HA -0.041 4.599 4.640 -0.001 0.000 0.199 157 D C 1.879 178.258 176.300 0.132 0.000 0.984 157 D CA 0.533 54.576 54.000 0.073 0.000 0.834 157 D CB -0.408 40.413 40.800 0.035 0.000 0.955 157 D HN 0.207 nan 8.370 nan 0.000 0.465 158 L N 0.561 121.839 121.223 0.092 0.000 2.093 158 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 158 L C 2.089 178.972 176.870 0.021 0.000 1.085 158 L CA 1.260 56.151 54.840 0.086 0.000 0.755 158 L CB -0.478 41.638 42.059 0.096 0.000 0.904 158 L HN 0.001 nan 8.230 nan 0.000 0.435 159 L N -1.741 119.491 121.223 0.016 0.000 2.141 159 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 159 L C 2.394 179.211 176.870 -0.088 0.000 1.094 159 L CA 1.233 56.041 54.840 -0.052 0.000 0.763 159 L CB -0.612 41.434 42.059 -0.023 0.000 0.908 159 L HN 0.315 nan 8.230 nan 0.000 0.437 160 F N 0.151 120.029 119.950 -0.120 0.000 2.113 160 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 160 F C 2.229 177.959 175.800 -0.116 0.000 1.103 160 F CA 1.498 59.424 58.000 -0.123 0.000 1.248 160 F CB -0.177 38.826 39.000 0.005 0.000 0.999 160 F HN -0.262 nan 8.300 nan 0.000 0.475 161 V N 0.924 120.889 119.914 0.085 0.000 2.295 161 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 161 V C 2.474 178.469 176.094 -0.166 0.000 1.049 161 V CA 1.955 64.257 62.300 0.004 0.000 1.024 161 V CB -0.775 31.119 31.823 0.119 0.000 0.648 161 V HN 0.384 nan 8.190 nan 0.000 0.447 162 L N 0.055 121.142 121.223 -0.226 0.000 2.131 162 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 162 L C 2.704 179.394 176.870 -0.299 0.000 1.092 162 L CA 1.325 55.967 54.840 -0.330 0.000 0.759 162 L CB -0.774 41.069 42.059 -0.360 0.000 0.903 162 L HN 0.376 nan 8.230 nan 0.000 0.435 163 A N 0.328 122.930 122.820 -0.363 0.000 1.902 163 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 163 A C 2.393 179.811 177.584 -0.277 0.000 1.181 163 A CA 1.411 53.210 52.037 -0.397 0.000 0.623 163 A CB -0.415 18.093 19.000 -0.821 0.000 0.818 163 A HN 0.326 nan 8.150 nan 0.000 0.443 164 R N -0.684 119.632 120.500 -0.307 0.000 2.096 164 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 164 R C 2.006 178.230 176.300 -0.126 0.000 1.127 164 R CA 1.385 57.365 56.100 -0.200 0.000 0.968 164 R CB -0.575 29.604 30.300 -0.202 0.000 0.861 164 R HN 0.398 nan 8.270 nan 0.000 0.440 165 V N 1.655 121.489 119.914 -0.134 0.000 2.343 165 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 165 V C 2.292 178.333 176.094 -0.088 0.000 1.051 165 V CA 1.622 63.867 62.300 -0.091 0.000 1.036 165 V CB -0.406 31.341 31.823 -0.127 0.000 0.654 165 V HN 0.293 nan 8.190 nan 0.000 0.451 166 L N -0.090 121.061 121.223 -0.121 0.000 2.141 166 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 166 L C 2.446 179.277 176.870 -0.064 0.000 1.094 166 L CA 1.200 55.984 54.840 -0.094 0.000 0.763 166 L CB -0.697 41.296 42.059 -0.111 0.000 0.908 166 L HN 0.377 nan 8.230 nan 0.000 0.437 167 N N -0.137 118.523 118.700 -0.066 0.000 2.142 167 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 167 N C 1.993 177.483 175.510 -0.033 0.000 1.023 167 N CA 0.845 53.870 53.050 -0.042 0.000 0.852 167 N CB -0.133 38.330 38.487 -0.039 0.000 0.998 167 N HN 0.168 nan 8.380 nan 0.000 0.424 168 R N 1.205 121.683 120.500 -0.037 0.000 2.070 168 R HA 0.015 4.355 4.340 -0.001 0.000 0.233 168 R C 1.902 178.191 176.300 -0.018 0.000 1.137 168 R CA 1.253 57.339 56.100 -0.023 0.000 0.945 168 R CB -0.858 29.429 30.300 -0.021 0.000 0.845 168 R HN 0.195 nan 8.270 nan 0.000 0.430 169 A N 0.316 123.123 122.820 -0.021 0.000 2.070 169 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 169 A C 2.013 179.588 177.584 -0.015 0.000 1.159 169 A CA 1.649 53.677 52.037 -0.015 0.000 0.656 169 A CB -0.330 18.659 19.000 -0.018 0.000 0.800 169 A HN 0.394 nan 8.150 nan 0.000 0.453 170 A N -1.945 120.864 122.820 -0.019 0.000 2.251 170 A HA 0.422 4.742 4.320 -0.001 0.000 0.209 170 A C 1.804 179.381 177.584 -0.012 0.000 1.187 170 A CA 1.122 53.150 52.037 -0.016 0.000 0.823 170 A CB -0.838 18.151 19.000 -0.019 0.000 0.846 170 A HN 1.802 nan 8.150 nan 0.000 0.486 171 G N -2.007 106.787 108.800 -0.011 0.000 2.179 171 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.260 171 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.260 171 G C 0.777 175.672 174.900 -0.008 0.000 0.977 171 G CA 0.532 45.627 45.100 -0.008 0.000 0.641 171 G HN 1.346 nan 8.290 nan 0.000 0.533 172 G N -0.761 108.032 108.800 -0.011 0.000 2.702 172 G HA2 0.951 4.910 3.960 -0.001 0.000 0.254 172 G HA3 0.951 4.910 3.960 -0.001 0.000 0.254 172 G C -0.062 174.831 174.900 -0.011 0.000 1.380 172 G CA 0.305 45.399 45.100 -0.010 0.000 1.042 172 G HN 1.598 nan 8.290 nan 0.000 0.557 173 A N -1.105 121.709 122.820 -0.010 0.000 2.527 173 A HA 0.662 4.981 4.320 -0.001 0.000 0.293 173 A C -0.975 176.602 177.584 -0.011 0.000 1.117 173 A CA -0.675 51.356 52.037 -0.010 0.000 0.723 173 A CB 1.169 20.166 19.000 -0.006 0.000 1.313 173 A HN 0.507 nan 8.150 nan 0.000 0.411 174 D N 0.446 120.839 120.400 -0.012 0.000 2.382 174 D HA 0.310 4.949 4.640 -0.001 0.000 0.240 174 D C -0.033 176.266 176.300 -0.001 0.000 1.146 174 D CA 0.293 54.287 54.000 -0.010 0.000 0.897 174 D CB 1.060 41.853 40.800 -0.012 0.000 1.197 174 D HN 0.170 nan 8.370 nan 0.000 0.432 175 V N 2.805 122.715 119.914 -0.006 0.000 2.488 175 V HA 0.185 4.305 4.120 -0.001 0.000 0.277 175 V C 0.760 176.863 176.094 0.014 0.000 1.046 175 V CA -0.297 62.001 62.300 -0.004 0.000 0.986 175 V CB 0.496 32.306 31.823 -0.022 0.000 0.989 175 V HN 0.263 nan 8.190 nan 0.000 0.475 176 L N 0.000 121.238 121.223 0.024 0.000 2.949 176 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 176 L CA 0.000 54.869 54.840 0.048 0.000 0.813 176 L CB 0.000 42.085 42.059 0.043 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502