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 2zon_1_G DATA FIRST_RESID 7 DATA SEQUENCE QLDPAGEKLY RSACVVCHAS GVANAPKLGD KQAWAPFLAQ GADALLATVL DATA SEQUENCE KGKGAMPPRG GTAADEATLR AAVAYMMDAA R 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.001 176.000 0.002 0.000 1.003 7 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 7 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 8 L N 2.165 123.391 121.223 0.006 0.000 2.473 8 L HA 0.313 4.674 4.340 0.035 0.000 0.268 8 L C 0.305 177.180 176.870 0.010 0.000 1.215 8 L CA 0.184 55.034 54.840 0.016 0.000 0.823 8 L CB 0.379 42.462 42.059 0.040 0.000 1.099 8 L HN 0.640 nan 8.230 nan 0.000 0.483 9 D N 1.240 121.645 120.400 0.008 0.000 2.192 9 D HA 0.236 4.897 4.640 0.035 0.000 0.246 9 D C -1.888 174.400 176.300 -0.020 0.000 1.042 9 D CA -1.684 52.314 54.000 -0.004 0.000 0.847 9 D CB 2.475 43.273 40.800 -0.004 0.000 1.186 9 D HN 0.204 nan 8.370 nan 0.000 0.461 10 P HA -0.062 nan 4.420 nan 0.000 0.219 10 P C 0.971 178.231 177.300 -0.067 0.000 1.146 10 P CA 0.744 63.814 63.100 -0.051 0.000 0.808 10 P CB 0.190 31.868 31.700 -0.037 0.000 0.779 11 A N -0.109 122.684 122.820 -0.044 0.000 2.024 11 A HA -0.076 4.265 4.320 0.035 0.000 0.220 11 A C 2.411 179.964 177.584 -0.051 0.000 1.164 11 A CA 1.939 53.951 52.037 -0.041 0.000 0.643 11 A CB -1.695 17.291 19.000 -0.022 0.000 0.806 11 A HN 0.298 nan 8.150 nan 0.000 0.451 12 G N -0.552 108.215 108.800 -0.056 0.000 2.434 12 G HA2 -0.235 3.746 3.960 0.035 0.000 0.214 12 G HA3 -0.235 3.746 3.960 0.035 0.000 0.214 12 G C 1.455 176.258 174.900 -0.163 0.000 1.202 12 G CA 0.962 46.033 45.100 -0.048 0.000 0.788 12 G HN 0.630 nan 8.290 nan 0.000 0.539 13 E N 0.337 120.297 120.200 -0.399 0.000 2.097 13 E HA -0.233 4.138 4.350 0.035 0.000 0.196 13 E C 2.324 178.737 176.600 -0.312 0.000 1.000 13 E CA 1.503 57.434 56.400 -0.782 0.000 0.804 13 E CB -0.169 29.042 29.700 -0.816 0.000 0.740 13 E HN 0.469 nan 8.360 nan 0.000 0.454 14 K N 0.506 120.800 120.400 -0.177 0.000 2.032 14 K HA -0.171 4.170 4.320 0.035 0.000 0.209 14 K C 2.347 178.912 176.600 -0.057 0.000 1.048 14 K CA 1.298 57.530 56.287 -0.092 0.000 0.927 14 K CB -0.229 32.231 32.500 -0.066 0.000 0.712 14 K HN 0.235 nan 8.250 nan 0.000 0.441 15 L N 0.426 121.623 121.223 -0.044 0.000 2.017 15 L HA -0.215 4.146 4.340 0.035 0.000 0.208 15 L C 2.373 179.238 176.870 -0.009 0.000 1.073 15 L CA 1.680 56.509 54.840 -0.018 0.000 0.745 15 L CB -0.492 41.567 42.059 0.001 0.000 0.894 15 L HN 0.336 nan 8.230 nan 0.000 0.432 16 Y N 0.872 121.116 120.300 -0.094 0.000 2.128 16 Y HA -0.333 4.232 4.550 0.024 0.000 0.284 16 Y C 2.604 178.489 175.900 -0.025 0.000 1.154 16 Y CA 1.883 59.958 58.100 -0.042 0.000 1.149 16 Y CB -0.163 38.272 38.460 -0.043 0.000 0.976 16 Y HN 0.048 nan 8.280 nan 0.000 0.505 17 R N 0.244 120.766 120.500 0.036 0.000 2.189 17 R HA -0.099 4.262 4.340 0.035 0.000 0.223 17 R C 2.660 178.918 176.300 -0.070 0.000 1.092 17 R CA 1.281 57.383 56.100 0.002 0.000 0.989 17 R CB -0.670 29.646 30.300 0.026 0.000 0.876 17 R HN 0.545 nan 8.270 nan 0.000 0.457 18 S N -1.957 113.698 115.700 -0.075 0.000 2.439 18 S HA 0.212 4.703 4.470 0.035 0.000 0.224 18 S C 1.542 176.093 174.600 -0.081 0.000 1.029 18 S CA 0.525 58.688 58.200 -0.062 0.000 0.946 18 S CB 0.476 63.649 63.200 -0.044 0.000 0.797 18 S HN 0.239 nan 8.310 nan 0.000 0.504 19 A N 0.257 123.004 122.820 -0.122 0.000 1.808 19 A HA 0.327 4.668 4.320 0.035 0.000 0.190 19 A C 2.042 179.532 177.584 -0.158 0.000 1.822 19 A CA 0.495 52.468 52.037 -0.106 0.000 1.090 19 A CB -0.887 18.075 19.000 -0.062 0.000 1.004 19 A HN 0.552 nan 8.150 nan 0.000 0.602 20 C N 0.118 119.289 119.300 -0.214 0.000 2.403 20 C HA -0.099 4.382 4.460 0.035 0.000 0.279 20 C C 2.498 177.285 174.990 -0.338 0.000 1.269 20 C CA 1.211 60.109 59.018 -0.200 0.000 1.774 20 C CB -1.374 26.252 27.740 -0.189 0.000 1.993 20 C HN 0.473 nan 8.230 nan 0.000 0.496 21 V N 0.612 120.093 119.914 -0.721 0.000 2.568 21 V HA -0.160 3.982 4.120 0.035 0.000 0.253 21 V C 2.389 178.405 176.094 -0.129 0.000 1.072 21 V CA 2.213 64.203 62.300 -0.516 0.000 1.084 21 V CB -0.451 31.153 31.823 -0.365 0.000 0.676 21 V HN 0.492 nan 8.190 nan 0.000 0.469 22 V N -0.663 119.184 119.914 -0.111 0.000 2.469 22 V HA -0.271 3.871 4.120 0.035 0.000 0.251 22 V C 2.235 178.309 176.094 -0.033 0.000 1.064 22 V CA 2.919 65.189 62.300 -0.051 0.000 1.066 22 V CB -0.341 31.455 31.823 -0.046 0.000 0.667 22 V HN 0.807 nan 8.190 nan 0.000 0.461 23 C N -1.255 118.020 119.300 -0.042 0.000 2.609 23 C HA 0.215 4.696 4.460 0.035 0.000 0.305 23 C C 2.255 177.179 174.990 -0.109 0.000 1.319 23 C CA 0.078 59.034 59.018 -0.103 0.000 1.793 23 C CB -0.931 26.694 27.740 -0.191 0.000 2.260 23 C HN 0.654 nan 8.230 nan 0.000 0.535 24 H N 0.545 119.667 119.070 0.087 0.000 2.563 24 H HA 0.209 4.790 4.556 0.041 0.000 0.264 24 H C 2.173 177.654 175.328 0.255 0.000 0.957 24 H CA 0.966 57.144 56.048 0.216 0.000 1.173 24 H CB 0.114 30.096 29.762 0.367 0.000 1.420 24 H HN 0.479 nan 8.280 nan 0.000 0.551 25 A N 1.341 124.326 122.820 0.275 0.000 1.832 25 A HA -0.117 4.224 4.320 0.035 0.000 0.214 25 A C 2.024 179.704 177.584 0.160 0.000 1.200 25 A CA 1.341 53.516 52.037 0.230 0.000 0.610 25 A CB -0.485 18.610 19.000 0.158 0.000 0.842 25 A HN 0.429 nan 8.150 nan 0.000 0.444 26 S N -1.377 114.386 115.700 0.105 0.000 2.481 26 S HA 0.514 5.005 4.470 0.035 0.000 0.267 26 S C 0.622 175.266 174.600 0.072 0.000 1.174 26 S CA -0.071 58.175 58.200 0.077 0.000 1.027 26 S CB 0.321 63.549 63.200 0.046 0.000 1.117 26 S HN 1.022 nan 8.310 nan 0.000 0.495 27 G N 0.439 109.262 108.800 0.038 0.000 4.487 27 G HA2 0.511 4.492 3.960 0.035 0.000 0.339 27 G HA3 0.511 4.492 3.960 0.035 0.000 0.339 27 G C -0.551 174.329 174.900 -0.033 0.000 1.482 27 G CA -0.564 44.538 45.100 0.004 0.000 1.069 27 G HN 0.586 nan 8.290 nan 0.000 0.515 28 V N 1.595 121.476 119.914 -0.056 0.000 2.584 28 V HA 0.234 4.375 4.120 0.035 0.000 0.303 28 V C 1.533 177.583 176.094 -0.074 0.000 1.035 28 V CA 1.337 63.602 62.300 -0.058 0.000 1.172 28 V CB 0.483 32.269 31.823 -0.062 0.000 0.896 28 V HN 1.644 nan 8.190 nan 0.000 0.486 29 A N 4.714 127.505 122.820 -0.048 0.000 2.783 29 A HA -0.276 4.065 4.320 0.035 0.000 0.292 29 A C 1.007 178.564 177.584 -0.046 0.000 1.495 29 A CA 1.135 53.146 52.037 -0.043 0.000 0.787 29 A CB -2.146 16.826 19.000 -0.046 0.000 1.017 29 A HN 1.355 nan 8.150 nan 0.000 0.516 30 N N -3.732 114.945 118.700 -0.039 0.000 2.776 30 N HA -0.212 4.550 4.740 0.035 0.000 0.250 30 N C 0.267 175.750 175.510 -0.046 0.000 1.112 30 N CA 0.498 53.532 53.050 -0.027 0.000 0.733 30 N CB -1.441 37.037 38.487 -0.015 0.000 1.097 30 N HN 1.977 nan 8.380 nan 0.000 0.558 31 A N 1.321 124.081 122.820 -0.101 0.000 2.477 31 A HA 0.323 4.664 4.320 0.035 0.000 0.246 31 A C -1.747 175.815 177.584 -0.037 0.000 1.078 31 A CA -0.627 51.300 52.037 -0.184 0.000 0.770 31 A CB 0.149 18.832 19.000 -0.529 0.000 1.011 31 A HN 0.035 nan 8.150 nan 0.000 0.494 32 P HA 0.107 nan 4.420 nan 0.000 0.266 32 P C -0.633 176.930 177.300 0.437 0.000 1.215 32 P CA 0.180 63.315 63.100 0.058 0.000 0.763 32 P CB 0.305 31.739 31.700 -0.442 0.000 0.806 33 K N 2.538 123.172 120.400 0.390 0.000 2.382 33 K HA 0.148 4.489 4.320 0.035 0.000 0.275 33 K C 0.440 177.370 176.600 0.549 0.000 1.009 33 K CA -0.757 55.781 56.287 0.417 0.000 0.970 33 K CB 0.168 32.816 32.500 0.246 0.000 0.934 33 K HN 0.354 nan 8.250 nan 0.000 0.479 34 L N 2.245 123.692 121.223 0.374 0.000 2.559 34 L HA 0.026 4.387 4.340 0.035 0.000 0.274 34 L C 1.112 177.969 176.870 -0.021 0.000 1.205 34 L CA 1.798 56.678 54.840 0.067 0.000 0.907 34 L CB -0.158 41.890 42.059 -0.018 0.000 1.153 34 L HN 0.945 nan 8.230 nan 0.000 0.490 35 G N 2.564 111.239 108.800 -0.208 0.000 2.176 35 G HA2 -0.277 3.704 3.960 0.035 0.000 0.253 35 G HA3 -0.277 3.704 3.960 0.035 0.000 0.253 35 G C 0.268 175.176 174.900 0.014 0.000 0.979 35 G CA 0.183 45.194 45.100 -0.147 0.000 0.641 35 G HN 0.793 nan 8.290 nan 0.000 0.530 36 D N 1.059 121.575 120.400 0.193 0.000 2.367 36 D HA 0.274 4.935 4.640 0.035 0.000 0.255 36 D C 1.642 178.121 176.300 0.297 0.000 1.300 36 D CA 0.015 54.172 54.000 0.262 0.000 0.959 36 D CB 0.264 41.255 40.800 0.319 0.000 1.064 36 D HN 0.452 nan 8.370 nan 0.000 0.509 37 K N 2.124 122.614 120.400 0.150 0.000 2.032 37 K HA -0.190 4.151 4.320 0.035 0.000 0.209 37 K C 1.889 178.574 176.600 0.141 0.000 1.048 37 K CA 1.253 57.615 56.287 0.124 0.000 0.927 37 K CB 0.199 32.732 32.500 0.055 0.000 0.712 37 K HN 0.528 nan 8.250 nan 0.000 0.441 38 Q N -0.068 119.795 119.800 0.104 0.000 2.083 38 Q HA -0.075 4.286 4.340 0.035 0.000 0.198 38 Q C 2.253 178.283 176.000 0.050 0.000 0.969 38 Q CA 1.203 57.042 55.803 0.061 0.000 0.838 38 Q CB -0.138 28.620 28.738 0.033 0.000 0.900 38 Q HN 0.326 nan 8.270 nan 0.000 0.436 39 A N 0.125 122.996 122.820 0.086 0.000 1.940 39 A HA -0.176 4.165 4.320 0.035 0.000 0.219 39 A C 1.423 178.976 177.584 -0.053 0.000 1.176 39 A CA 1.132 53.174 52.037 0.008 0.000 0.631 39 A CB -0.802 18.232 19.000 0.057 0.000 0.814 39 A HN 0.496 nan 8.150 nan 0.000 0.446 40 W N -0.748 120.615 121.300 0.104 0.000 2.863 40 W HA 0.312 4.983 4.660 0.019 0.000 0.258 40 W C 2.496 179.052 176.519 0.062 0.000 1.298 40 W CA 0.396 57.864 57.345 0.205 0.000 1.451 40 W CB 0.019 29.576 29.460 0.162 0.000 1.107 40 W HN 0.387 nan 8.180 nan 0.000 0.641 41 A N 1.875 124.784 122.820 0.148 0.000 1.892 41 A HA -0.225 4.117 4.320 0.035 0.000 0.218 41 A C 0.016 177.585 177.584 -0.026 0.000 1.188 41 A CA 2.052 54.125 52.037 0.060 0.000 0.631 41 A CB -2.026 16.984 19.000 0.016 0.000 0.822 41 A HN 0.115 nan 8.150 nan 0.000 0.447 42 P HA -0.111 nan 4.420 nan 0.000 0.218 42 P C 1.233 178.414 177.300 -0.198 0.000 1.149 42 P CA 0.988 63.928 63.100 -0.266 0.000 0.817 42 P CB -0.278 31.150 31.700 -0.453 0.000 0.785 43 F N -0.680 119.281 119.950 0.018 0.000 2.163 43 F HA -0.110 4.430 4.527 0.022 0.000 0.297 43 F C 2.283 178.157 175.800 0.124 0.000 1.094 43 F CA 0.202 58.231 58.000 0.049 0.000 1.290 43 F CB -1.162 37.840 39.000 0.003 0.000 1.017 43 F HN -0.234 nan 8.300 nan 0.000 0.483 44 L N 0.497 121.922 121.223 0.338 0.000 2.081 44 L HA -0.225 4.136 4.340 0.035 0.000 0.212 44 L C 2.563 179.510 176.870 0.127 0.000 1.080 44 L CA 1.820 56.789 54.840 0.214 0.000 0.754 44 L CB -1.462 40.698 42.059 0.168 0.000 0.893 44 L HN 0.120 nan 8.230 nan 0.000 0.433 45 A N -1.615 121.260 122.820 0.091 0.000 2.014 45 A HA -0.190 4.151 4.320 0.035 0.000 0.218 45 A C 2.196 179.815 177.584 0.057 0.000 1.163 45 A CA 1.085 53.153 52.037 0.051 0.000 0.652 45 A CB -0.367 18.643 19.000 0.016 0.000 0.808 45 A HN 0.540 nan 8.150 nan 0.000 0.449 46 Q N -1.043 118.809 119.800 0.087 0.000 2.167 46 Q HA 0.263 4.624 4.340 0.035 0.000 0.202 46 Q C 0.998 177.049 176.000 0.085 0.000 0.970 46 Q CA 0.467 56.323 55.803 0.090 0.000 0.855 46 Q CB -0.199 28.620 28.738 0.135 0.000 0.911 46 Q HN 0.834 nan 8.270 nan 0.000 0.438 47 G N -0.741 108.118 108.800 0.099 0.000 2.699 47 G HA2 -0.112 3.869 3.960 0.035 0.000 0.686 47 G HA3 -0.112 3.869 3.960 0.035 0.000 0.686 47 G C 0.270 175.222 174.900 0.086 0.000 1.301 47 G CA -0.389 44.760 45.100 0.080 0.000 0.816 47 G HN 0.239 nan 8.290 nan 0.000 0.595 48 A N -0.285 122.576 122.820 0.068 0.000 1.898 48 A HA 0.064 4.406 4.320 0.035 0.000 0.216 48 A C 2.052 179.668 177.584 0.053 0.000 1.181 48 A CA 2.514 54.589 52.037 0.062 0.000 0.620 48 A CB -0.413 18.613 19.000 0.043 0.000 0.819 48 A HN 0.760 nan 8.150 nan 0.000 0.442 49 D N 0.248 120.674 120.400 0.044 0.000 2.123 49 D HA -0.082 4.579 4.640 0.035 0.000 0.196 49 D C 2.233 178.558 176.300 0.041 0.000 0.992 49 D CA 1.594 55.616 54.000 0.037 0.000 0.833 49 D CB -0.450 40.368 40.800 0.031 0.000 0.954 49 D HN 0.422 nan 8.370 nan 0.000 0.455 50 A N 0.710 123.560 122.820 0.050 0.000 1.902 50 A HA -0.114 4.227 4.320 0.035 0.000 0.217 50 A C 2.423 180.039 177.584 0.053 0.000 1.181 50 A CA 0.893 52.962 52.037 0.052 0.000 0.623 50 A CB -0.755 18.284 19.000 0.064 0.000 0.818 50 A HN 0.199 nan 8.150 nan 0.000 0.443 51 L N -1.103 120.159 121.223 0.066 0.000 2.017 51 L HA -0.178 4.183 4.340 0.035 0.000 0.208 51 L C 2.589 179.480 176.870 0.034 0.000 1.073 51 L CA 1.321 56.191 54.840 0.051 0.000 0.745 51 L CB -0.658 41.454 42.059 0.088 0.000 0.894 51 L HN 0.468 nan 8.230 nan 0.000 0.432 52 L N 0.450 121.697 121.223 0.040 0.000 2.042 52 L HA -0.165 4.197 4.340 0.035 0.000 0.210 52 L C 2.653 179.538 176.870 0.026 0.000 1.076 52 L CA 2.014 56.873 54.840 0.032 0.000 0.749 52 L CB -0.709 41.369 42.059 0.031 0.000 0.893 52 L HN 0.151 nan 8.230 nan 0.000 0.432 53 A N -1.617 121.218 122.820 0.026 0.000 1.908 53 A HA -0.215 4.126 4.320 0.035 0.000 0.218 53 A C 2.266 179.861 177.584 0.019 0.000 1.181 53 A CA 2.324 54.374 52.037 0.022 0.000 0.627 53 A CB -1.222 17.792 19.000 0.023 0.000 0.818 53 A HN 0.528 nan 8.150 nan 0.000 0.445 54 T N -0.433 114.131 114.554 0.017 0.000 2.746 54 T HA -0.101 4.270 4.350 0.035 0.000 0.267 54 T C 1.872 176.576 174.700 0.008 0.000 1.039 54 T CA 1.507 63.613 62.100 0.009 0.000 1.142 54 T CB -0.377 68.489 68.868 -0.003 0.000 0.866 54 T HN 0.167 nan 8.240 nan 0.000 0.444 55 V N 1.451 121.372 119.914 0.012 0.000 2.295 55 V HA -0.107 4.034 4.120 0.035 0.000 0.246 55 V C 2.494 178.601 176.094 0.020 0.000 1.049 55 V CA 1.420 63.733 62.300 0.021 0.000 1.024 55 V CB -0.663 31.177 31.823 0.028 0.000 0.648 55 V HN 0.425 nan 8.190 nan 0.000 0.447 56 L N -0.182 121.052 121.223 0.018 0.000 2.042 56 L HA -0.242 4.119 4.340 0.035 0.000 0.210 56 L C 2.602 179.480 176.870 0.013 0.000 1.076 56 L CA 2.153 57.002 54.840 0.016 0.000 0.749 56 L CB -0.537 41.531 42.059 0.015 0.000 0.893 56 L HN 0.326 nan 8.230 nan 0.000 0.432 57 K N -0.150 120.258 120.400 0.013 0.000 2.062 57 K HA 0.035 4.376 4.320 0.035 0.000 0.205 57 K C 0.696 177.302 176.600 0.010 0.000 1.051 57 K CA 0.850 57.143 56.287 0.011 0.000 0.941 57 K CB 0.082 32.588 32.500 0.011 0.000 0.719 57 K HN 0.332 nan 8.250 nan 0.000 0.440 58 G N 0.651 109.458 108.800 0.011 0.000 2.690 58 G HA2 -0.177 3.804 3.960 0.035 0.000 0.686 58 G HA3 -0.177 3.804 3.960 0.035 0.000 0.686 58 G C -1.416 173.488 174.900 0.007 0.000 1.277 58 G CA -0.186 44.920 45.100 0.010 0.000 0.799 58 G HN 0.263 nan 8.290 nan 0.000 0.613 59 K N 0.776 121.179 120.400 0.004 0.000 2.589 59 K HA 0.574 4.915 4.320 0.035 0.000 0.253 59 K C 1.082 177.681 176.600 -0.003 0.000 0.974 59 K CA 0.502 56.790 56.287 0.001 0.000 0.835 59 K CB 1.049 33.548 32.500 -0.002 0.000 1.272 59 K HN 2.599 nan 8.250 nan 0.000 0.444 60 G N 2.699 111.498 108.800 -0.002 0.000 2.651 60 G HA2 -0.442 3.539 3.960 0.035 0.000 0.315 60 G HA3 -0.442 3.539 3.960 0.035 0.000 0.315 60 G C 0.796 175.690 174.900 -0.010 0.000 1.258 60 G CA 0.637 45.733 45.100 -0.006 0.000 1.002 60 G HN 0.945 nan 8.290 nan 0.000 0.551 61 A N -0.155 122.655 122.820 -0.017 0.000 2.235 61 A HA 0.523 4.864 4.320 0.035 0.000 0.208 61 A C 1.508 179.079 177.584 -0.021 0.000 1.172 61 A CA 1.564 53.588 52.037 -0.021 0.000 0.786 61 A CB -0.158 18.824 19.000 -0.031 0.000 0.804 61 A HN 1.016 nan 8.150 nan 0.000 0.479 62 M N 2.417 122.008 119.600 -0.014 0.000 2.108 62 M HA 0.287 4.788 4.480 0.035 0.000 0.347 62 M C -2.509 173.795 176.300 0.007 0.000 1.326 62 M CA -2.408 52.894 55.300 0.002 0.000 1.126 62 M CB 1.246 33.861 32.600 0.025 0.000 1.606 62 M HN -0.038 nan 8.290 nan 0.000 0.462 63 P HA 0.329 nan 4.420 nan 0.000 0.274 63 P C -2.792 174.515 177.300 0.012 0.000 1.237 63 P CA -1.283 61.821 63.100 0.006 0.000 0.793 63 P CB -0.632 31.070 31.700 0.003 0.000 0.977 64 P HA -0.007 nan 4.420 nan 0.000 0.264 64 P C 0.195 177.503 177.300 0.013 0.000 1.179 64 P CA 0.592 63.699 63.100 0.011 0.000 0.763 64 P CB -0.101 31.603 31.700 0.008 0.000 0.806 65 R N 2.042 122.552 120.500 0.016 0.000 3.758 65 R HA -0.213 4.149 4.340 0.035 0.000 0.299 65 R C 1.069 177.382 176.300 0.022 0.000 1.182 65 R CA 0.567 56.678 56.100 0.018 0.000 0.809 65 R CB -2.848 27.460 30.300 0.012 0.000 1.249 65 R HN 0.920 nan 8.270 nan 0.000 0.497 66 G N -0.710 108.108 108.800 0.030 0.000 2.258 66 G HA2 -0.159 3.822 3.960 0.035 0.000 0.274 66 G HA3 -0.159 3.822 3.960 0.035 0.000 0.274 66 G C 0.939 175.853 174.900 0.023 0.000 1.021 66 G CA 0.990 46.114 45.100 0.041 0.000 0.798 66 G HN 1.497 nan 8.290 nan 0.000 0.507 67 G N -1.881 106.927 108.800 0.013 0.000 2.160 67 G HA2 0.128 4.109 3.960 0.035 0.000 0.251 67 G HA3 0.128 4.109 3.960 0.035 0.000 0.251 67 G C 0.723 175.623 174.900 0.000 0.000 1.008 67 G CA 1.624 46.727 45.100 0.004 0.000 0.724 67 G HN 2.587 nan 8.290 nan 0.000 0.514 68 T N -4.063 110.493 114.554 0.003 0.000 2.927 68 T HA 0.814 5.185 4.350 0.035 0.000 0.286 68 T C 0.791 175.492 174.700 0.001 0.000 1.040 68 T CA 0.187 62.286 62.100 -0.001 0.000 1.010 68 T CB 2.158 71.025 68.868 -0.001 0.000 1.177 68 T HN 1.435 nan 8.240 nan 0.000 0.546 69 A N 0.018 122.838 122.820 -0.001 0.000 2.545 69 A HA 0.749 5.090 4.320 0.035 0.000 0.277 69 A C 1.078 178.662 177.584 0.001 0.000 1.301 69 A CA -0.184 51.853 52.037 0.000 0.000 0.935 69 A CB -0.968 18.031 19.000 -0.002 0.000 1.093 69 A HN 1.285 nan 8.150 nan 0.000 0.519 70 A N 1.094 123.915 122.820 0.002 0.000 2.425 70 A HA 0.452 4.794 4.320 0.035 0.000 0.242 70 A C 0.314 177.901 177.584 0.005 0.000 1.077 70 A CA 0.068 52.107 52.037 0.002 0.000 0.781 70 A CB 0.054 19.057 19.000 0.004 0.000 1.020 70 A HN 0.610 nan 8.150 nan 0.000 0.494 71 D N 0.286 120.688 120.400 0.004 0.000 2.377 71 D HA 0.017 4.678 4.640 0.035 0.000 0.245 71 D C 0.870 177.175 176.300 0.008 0.000 1.196 71 D CA -0.010 53.993 54.000 0.005 0.000 0.962 71 D CB 0.363 41.165 40.800 0.004 0.000 1.127 71 D HN 0.672 nan 8.370 nan 0.000 0.471 72 E N 0.081 120.287 120.200 0.009 0.000 2.085 72 E HA -0.262 4.109 4.350 0.035 0.000 0.194 72 E C 1.903 178.510 176.600 0.012 0.000 0.994 72 E CA 1.330 57.736 56.400 0.011 0.000 0.801 72 E CB -0.260 29.446 29.700 0.011 0.000 0.743 72 E HN 0.587 nan 8.360 nan 0.000 0.453 73 A N 0.155 122.981 122.820 0.009 0.000 1.933 73 A HA -0.159 4.182 4.320 0.035 0.000 0.218 73 A C 2.338 179.928 177.584 0.010 0.000 1.175 73 A CA 1.993 54.036 52.037 0.009 0.000 0.628 73 A CB -0.755 18.249 19.000 0.006 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.444 74 T N 0.308 114.867 114.554 0.008 0.000 2.812 74 T HA -0.006 4.365 4.350 0.035 0.000 0.264 74 T C 1.810 176.519 174.700 0.016 0.000 1.042 74 T CA 1.279 63.383 62.100 0.007 0.000 1.140 74 T CB -0.341 68.529 68.868 0.003 0.000 0.870 74 T HN 0.357 nan 8.240 nan 0.000 0.445 75 L N 0.743 121.977 121.223 0.019 0.000 2.046 75 L HA -0.091 4.270 4.340 0.035 0.000 0.208 75 L C 2.845 179.734 176.870 0.032 0.000 1.077 75 L CA 1.360 56.217 54.840 0.027 0.000 0.747 75 L CB -0.508 41.566 42.059 0.025 0.000 0.896 75 L HN 0.165 nan 8.230 nan 0.000 0.432 76 R N 0.423 120.938 120.500 0.025 0.000 2.091 76 R HA -0.211 4.150 4.340 0.035 0.000 0.238 76 R C 2.302 178.619 176.300 0.028 0.000 1.136 76 R CA 1.589 57.705 56.100 0.026 0.000 0.959 76 R CB -0.267 30.046 30.300 0.020 0.000 0.856 76 R HN 0.351 nan 8.270 nan 0.000 0.437 77 A N 0.499 123.334 122.820 0.026 0.000 1.933 77 A HA -0.068 4.273 4.320 0.035 0.000 0.218 77 A C 2.315 179.929 177.584 0.050 0.000 1.175 77 A CA 1.598 53.651 52.037 0.028 0.000 0.628 77 A CB -0.632 18.376 19.000 0.013 0.000 0.814 77 A HN 0.559 nan 8.150 nan 0.000 0.444 78 A N -0.636 122.219 122.820 0.058 0.000 1.897 78 A HA 0.077 4.418 4.320 0.035 0.000 0.215 78 A C 2.194 179.843 177.584 0.108 0.000 1.181 78 A CA 1.522 53.623 52.037 0.106 0.000 0.620 78 A CB -0.836 18.230 19.000 0.110 0.000 0.821 78 A HN 0.344 nan 8.150 nan 0.000 0.443 79 V N 0.083 120.034 119.914 0.062 0.000 2.332 79 V HA -0.288 3.853 4.120 0.035 0.000 0.248 79 V C 3.067 179.154 176.094 -0.011 0.000 1.055 79 V CA 2.011 64.331 62.300 0.034 0.000 1.038 79 V CB -1.245 30.605 31.823 0.046 0.000 0.651 79 V HN 0.610 nan 8.190 nan 0.000 0.450 80 A N -0.838 121.988 122.820 0.009 0.000 1.908 80 A HA -0.291 4.050 4.320 0.035 0.000 0.218 80 A C 2.171 179.727 177.584 -0.046 0.000 1.181 80 A CA 2.202 54.231 52.037 -0.014 0.000 0.627 80 A CB -0.810 18.196 19.000 0.010 0.000 0.818 80 A HN 0.679 nan 8.150 nan 0.000 0.445 81 Y N 0.158 120.374 120.300 -0.141 0.000 2.181 81 Y HA -0.204 4.367 4.550 0.034 0.000 0.288 81 Y C 2.257 177.959 175.900 -0.329 0.000 1.146 81 Y CA 2.143 60.123 58.100 -0.200 0.000 1.164 81 Y CB -0.351 38.004 38.460 -0.176 0.000 0.982 81 Y HN 0.294 nan 8.280 nan 0.000 0.515 82 M N -0.677 118.667 119.600 -0.426 0.000 2.099 82 M HA -0.240 4.261 4.480 0.035 0.000 0.262 82 M C 2.287 178.037 176.300 -0.916 0.000 1.067 82 M CA 2.030 56.876 55.300 -0.756 0.000 1.124 82 M CB -0.373 31.901 32.600 -0.542 0.000 1.353 82 M HN 0.319 nan 8.290 nan 0.000 0.410 83 M N 0.023 119.275 119.600 -0.580 0.000 2.080 83 M HA -0.262 4.239 4.480 0.035 0.000 0.260 83 M C 1.770 177.852 176.300 -0.364 0.000 1.068 83 M CA 1.985 57.045 55.300 -0.399 0.000 1.109 83 M CB -0.789 31.729 32.600 -0.136 0.000 1.342 83 M HN 0.271 nan 8.290 nan 0.000 0.405 84 D N 0.309 120.509 120.400 -0.334 0.000 2.133 84 D HA -0.169 4.492 4.640 0.035 0.000 0.195 84 D C 1.795 177.884 176.300 -0.352 0.000 0.997 84 D CA 1.759 55.591 54.000 -0.281 0.000 0.840 84 D CB 0.085 40.745 40.800 -0.234 0.000 0.947 84 D HN 0.339 nan 8.370 nan 0.000 0.452 85 A N -0.238 122.256 122.820 -0.544 0.000 2.121 85 A HA 0.203 4.544 4.320 0.035 0.000 0.218 85 A C 2.100 179.449 177.584 -0.392 0.000 1.154 85 A CA 1.462 53.190 52.037 -0.516 0.000 0.679 85 A CB -0.465 18.101 19.000 -0.723 0.000 0.795 85 A HN 0.343 nan 8.150 nan 0.000 0.458 86 A N -0.841 121.730 122.820 -0.416 0.000 2.308 86 A HA 0.291 4.632 4.320 0.035 0.000 0.217 86 A C 1.288 178.802 177.584 -0.117 0.000 1.216 86 A CA -0.329 51.544 52.037 -0.272 0.000 0.864 86 A CB 0.042 18.835 19.000 -0.346 0.000 0.902 86 A HN 0.485 nan 8.150 nan 0.000 0.499 87 R N 0.000 120.420 120.500 -0.133 0.000 0.000 87 R HA 0.000 4.361 4.340 0.035 0.000 0.000 87 R CA 0.000 56.056 56.100 -0.074 0.000 0.000 87 R CB 0.000 30.254 30.300 -0.077 0.000 0.000 87 R HN 0.000 nan 8.270 nan 0.000 0.000