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 3m8a_1_G DATA FIRST_RESID 0 DATA SEQUENCE AMDSNTMSSF QVDCFLWHIR KRFADNGLGD APFLDRLRRD QKSLKGRGNT DATA SEQUENCE LGLDIETATL VGKQIVEWIL KEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.000 0 A C 0.000 177.566 177.584 -0.029 0.000 0.000 0 A CA 0.000 52.022 52.037 -0.025 0.000 0.000 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.000 1 M N 1.154 120.739 119.600 -0.025 0.000 2.383 1 M HA 0.622 5.102 4.480 0.001 0.000 0.325 1 M C -1.503 174.786 176.300 -0.019 0.000 1.092 1 M CA -0.204 55.080 55.300 -0.027 0.000 0.961 1 M CB 1.634 34.218 32.600 -0.026 0.000 1.672 1 M HN 0.839 nan 8.290 nan 0.000 0.438 2 D N 1.319 121.710 120.400 -0.016 0.000 2.896 2 D HA 0.363 5.003 4.640 0.001 0.000 0.241 2 D C -0.023 176.277 176.300 -0.001 0.000 1.188 2 D CA -0.356 53.639 54.000 -0.008 0.000 0.879 2 D CB 1.950 42.747 40.800 -0.004 0.000 1.553 2 D HN 0.552 nan 8.370 nan 0.000 0.515 3 S N 2.183 117.883 115.700 -0.001 0.000 2.370 3 S HA -0.152 4.319 4.470 0.001 0.000 0.226 3 S C 1.525 176.133 174.600 0.013 0.000 1.033 3 S CA 0.967 59.169 58.200 0.003 0.000 1.011 3 S CB -0.231 62.966 63.200 -0.005 0.000 0.852 3 S HN 0.548 nan 8.310 nan 0.000 0.457 4 N N 0.945 119.654 118.700 0.015 0.000 2.188 4 N HA -0.032 4.708 4.740 0.001 0.000 0.184 4 N C 1.772 177.306 175.510 0.040 0.000 1.018 4 N CA 1.299 54.364 53.050 0.025 0.000 0.858 4 N CB -0.821 37.679 38.487 0.021 0.000 0.989 4 N HN 0.295 nan 8.380 nan 0.000 0.426 5 T N 0.979 115.553 114.554 0.034 0.000 2.746 5 T HA -0.074 4.276 4.350 0.001 0.000 0.267 5 T C 1.972 176.721 174.700 0.080 0.000 1.039 5 T CA 1.058 63.184 62.100 0.044 0.000 1.142 5 T CB -0.109 68.766 68.868 0.013 0.000 0.866 5 T HN 0.219 nan 8.240 nan 0.000 0.444 6 M N 1.352 120.991 119.600 0.065 0.000 2.077 6 M HA -0.096 4.385 4.480 0.001 0.000 0.261 6 M C 2.817 179.198 176.300 0.135 0.000 1.070 6 M CA 1.739 57.099 55.300 0.101 0.000 1.125 6 M CB -0.549 32.082 32.600 0.051 0.000 1.339 6 M HN 0.368 nan 8.290 nan 0.000 0.409 7 S N -0.305 115.443 115.700 0.080 0.000 2.382 7 S HA -0.110 4.361 4.470 0.001 0.000 0.228 7 S C 1.910 176.558 174.600 0.081 0.000 1.027 7 S CA 1.697 59.935 58.200 0.063 0.000 0.991 7 S CB -0.651 62.570 63.200 0.034 0.000 0.823 7 S HN 0.348 nan 8.310 nan 0.000 0.469 8 S N 1.127 116.884 115.700 0.096 0.000 2.383 8 S HA 0.069 4.539 4.470 0.001 0.000 0.227 8 S C 1.343 176.021 174.600 0.131 0.000 1.026 8 S CA 1.097 59.357 58.200 0.100 0.000 0.981 8 S CB -0.576 62.679 63.200 0.092 0.000 0.818 8 S HN 0.593 nan 8.310 nan 0.000 0.472 9 F N 2.430 122.395 119.950 0.026 0.000 2.146 9 F HA -0.113 4.415 4.527 0.002 0.000 0.298 9 F C 2.274 178.100 175.800 0.044 0.000 1.096 9 F CA 1.418 59.433 58.000 0.025 0.000 1.275 9 F CB -0.586 38.419 39.000 0.007 0.000 1.008 9 F HN 0.160 nan 8.300 nan 0.000 0.480 10 Q N -0.422 119.375 119.800 -0.006 0.000 2.050 10 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 10 Q C 2.322 178.305 176.000 -0.029 0.000 0.980 10 Q CA 2.022 57.786 55.803 -0.065 0.000 0.840 10 Q CB -0.552 28.200 28.738 0.023 0.000 0.898 10 Q HN 0.324 nan 8.270 nan 0.000 0.424 11 V N 1.450 121.382 119.914 0.031 0.000 2.358 11 V HA -0.247 3.873 4.120 0.001 0.000 0.246 11 V C 1.524 177.672 176.094 0.090 0.000 1.047 11 V CA 1.904 64.261 62.300 0.095 0.000 1.035 11 V CB -0.459 31.420 31.823 0.094 0.000 0.658 11 V HN 0.356 nan 8.190 nan 0.000 0.452 12 D N -0.655 119.756 120.400 0.018 0.000 2.144 12 D HA -0.160 4.480 4.640 0.001 0.000 0.199 12 D C 2.166 178.461 176.300 -0.008 0.000 0.984 12 D CA 1.577 55.582 54.000 0.009 0.000 0.834 12 D CB -0.366 40.434 40.800 0.000 0.000 0.955 12 D HN 0.453 nan 8.370 nan 0.000 0.465 13 C N 0.249 119.458 119.300 -0.152 0.000 2.453 13 C HA -0.126 4.334 4.460 0.001 0.000 0.277 13 C C 2.487 177.568 174.990 0.150 0.000 1.262 13 C CA -0.000 58.945 59.018 -0.121 0.000 1.718 13 C CB -1.167 26.363 27.740 -0.349 0.000 2.031 13 C HN 0.275 nan 8.230 nan 0.000 0.480 14 F N 1.350 121.312 119.950 0.019 0.000 2.186 14 F HA -0.008 4.519 4.527 -0.001 0.000 0.299 14 F C 2.006 177.901 175.800 0.159 0.000 1.090 14 F CA 1.388 59.446 58.000 0.096 0.000 1.307 14 F CB -0.463 38.566 39.000 0.049 0.000 1.019 14 F HN 0.116 nan 8.300 nan 0.000 0.489 15 L N -1.601 119.639 121.223 0.030 0.000 2.156 15 L HA -0.178 4.163 4.340 0.001 0.000 0.208 15 L C 2.233 179.067 176.870 -0.059 0.000 1.095 15 L CA 1.219 56.003 54.840 -0.093 0.000 0.770 15 L CB -0.917 41.140 42.059 -0.004 0.000 0.914 15 L HN 0.376 nan 8.230 nan 0.000 0.439 16 W N 0.661 121.902 121.300 -0.097 0.000 2.388 16 W HA -0.238 4.423 4.660 0.002 0.000 0.294 16 W C 2.775 179.259 176.519 -0.059 0.000 1.212 16 W CA 1.862 59.159 57.345 -0.080 0.000 1.271 16 W CB -0.131 29.291 29.460 -0.062 0.000 1.126 16 W HN 0.235 nan 8.180 nan 0.000 0.535 17 H N 0.006 119.156 119.070 0.133 0.000 2.352 17 H HA -0.217 4.339 4.556 0.000 0.000 0.299 17 H C 1.976 177.169 175.328 -0.225 0.000 1.097 17 H CA 3.093 59.148 56.048 0.012 0.000 1.311 17 H CB -0.521 29.300 29.762 0.098 0.000 1.377 17 H HN 0.228 nan 8.280 nan 0.000 0.504 18 I N 0.144 120.450 120.570 -0.440 0.000 2.142 18 I HA -0.261 3.910 4.170 0.001 0.000 0.240 18 I C 2.671 178.610 176.117 -0.297 0.000 1.078 18 I CA 1.434 62.474 61.300 -0.432 0.000 1.343 18 I CB -0.354 37.406 38.000 -0.401 0.000 1.046 18 I HN 0.279 nan 8.210 nan 0.000 0.405 19 R N 0.666 120.997 120.500 -0.281 0.000 2.105 19 R HA -0.222 4.118 4.340 0.001 0.000 0.239 19 R C 2.320 178.525 176.300 -0.157 0.000 1.135 19 R CA 1.417 57.447 56.100 -0.117 0.000 0.967 19 R CB -0.324 29.783 30.300 -0.322 0.000 0.861 19 R HN 0.154 nan 8.270 nan 0.000 0.442 20 K N 0.765 120.815 120.400 -0.583 0.000 2.057 20 K HA -0.092 4.229 4.320 0.001 0.000 0.206 20 K C 2.037 178.478 176.600 -0.266 0.000 1.050 20 K CA 1.298 57.249 56.287 -0.560 0.000 0.935 20 K CB 0.017 31.979 32.500 -0.898 0.000 0.715 20 K HN -0.086 nan 8.250 nan 0.000 0.439 21 R N -0.315 120.006 120.500 -0.298 0.000 2.096 21 R HA -0.119 4.221 4.340 0.001 0.000 0.235 21 R C 2.282 178.533 176.300 -0.081 0.000 1.127 21 R CA 1.373 57.350 56.100 -0.204 0.000 0.968 21 R CB -0.928 29.196 30.300 -0.293 0.000 0.861 21 R HN 0.349 nan 8.270 nan 0.000 0.440 22 F N 1.326 121.160 119.950 -0.192 0.000 2.102 22 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 22 F C 2.230 177.936 175.800 -0.156 0.000 1.105 22 F CA 1.442 59.339 58.000 -0.171 0.000 1.239 22 F CB -0.432 38.458 39.000 -0.184 0.000 0.991 22 F HN 0.032 nan 8.300 nan 0.000 0.474 23 A N 0.168 122.981 122.820 -0.012 0.000 1.908 23 A HA -0.221 4.100 4.320 0.001 0.000 0.218 23 A C 1.966 179.466 177.584 -0.141 0.000 1.181 23 A CA 2.065 54.061 52.037 -0.068 0.000 0.627 23 A CB -1.136 17.914 19.000 0.083 0.000 0.818 23 A HN 0.468 nan 8.150 nan 0.000 0.445 24 D N 0.286 120.617 120.400 -0.115 0.000 2.123 24 D HA -0.131 4.510 4.640 0.001 0.000 0.196 24 D C 1.405 177.630 176.300 -0.125 0.000 0.992 24 D CA 1.055 54.997 54.000 -0.097 0.000 0.833 24 D CB -0.477 40.277 40.800 -0.076 0.000 0.954 24 D HN 0.457 nan 8.370 nan 0.000 0.455 25 N N 0.070 118.663 118.700 -0.178 0.000 2.571 25 N HA -0.029 4.711 4.740 0.001 0.000 0.189 25 N C 0.985 176.347 175.510 -0.246 0.000 1.154 25 N CA 0.887 53.818 53.050 -0.198 0.000 0.907 25 N CB 0.505 38.868 38.487 -0.205 0.000 0.977 25 N HN 0.221 nan 8.380 nan 0.000 0.449 26 G N 0.942 109.584 108.800 -0.263 0.000 2.176 26 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 26 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 26 G C 0.620 175.315 174.900 -0.340 0.000 1.024 26 G CA 0.024 44.980 45.100 -0.239 0.000 0.755 26 G HN 0.353 nan 8.290 nan 0.000 0.507 27 L N -0.111 120.745 121.223 -0.612 0.000 2.616 27 L HA 0.370 4.711 4.340 0.001 0.000 0.229 27 L C 1.865 178.256 176.870 -0.798 0.000 1.110 27 L CA 0.327 54.662 54.840 -0.842 0.000 0.884 27 L CB 0.214 41.441 42.059 -1.386 0.000 1.115 27 L HN 0.339 nan 8.230 nan 0.000 0.481 28 G N 0.435 108.878 108.800 -0.595 0.000 2.476 28 G HA2 0.311 4.271 3.960 0.001 0.000 0.269 28 G HA3 0.311 4.271 3.960 0.001 0.000 0.269 28 G C -0.708 174.154 174.900 -0.063 0.000 1.195 28 G CA -0.341 44.603 45.100 -0.260 0.000 0.843 28 G HN 0.171 nan 8.290 nan 0.000 0.545 29 D N 0.067 120.493 120.400 0.043 0.000 2.466 29 D HA 0.450 5.091 4.640 0.001 0.000 0.262 29 D C 1.417 177.788 176.300 0.119 0.000 1.177 29 D CA -0.021 54.016 54.000 0.062 0.000 1.035 29 D CB 0.936 41.769 40.800 0.055 0.000 1.105 29 D HN 0.364 nan 8.370 nan 0.000 0.551 30 A N -0.301 122.567 122.820 0.080 0.000 1.877 30 A HA -0.028 4.293 4.320 0.001 0.000 0.216 30 A C -0.423 177.218 177.584 0.094 0.000 1.186 30 A CA 1.503 53.586 52.037 0.076 0.000 0.620 30 A CB -1.775 17.253 19.000 0.047 0.000 0.822 30 A HN 0.574 nan 8.150 nan 0.000 0.443 31 P HA -0.117 nan 4.420 nan 0.000 0.218 31 P C 1.380 178.749 177.300 0.115 0.000 1.149 31 P CA 0.805 63.959 63.100 0.089 0.000 0.817 31 P CB -0.117 31.631 31.700 0.080 0.000 0.785 32 F N 0.128 120.095 119.950 0.029 0.000 2.113 32 F HA -0.133 4.395 4.527 0.001 0.000 0.297 32 F C 1.929 177.745 175.800 0.027 0.000 1.103 32 F CA 1.432 59.451 58.000 0.033 0.000 1.248 32 F CB -0.664 38.381 39.000 0.075 0.000 0.999 32 F HN -0.269 nan 8.300 nan 0.000 0.475 33 L N -0.176 121.186 121.223 0.233 0.000 2.141 33 L HA -0.177 4.164 4.340 0.001 0.000 0.209 33 L C 2.015 178.909 176.870 0.041 0.000 1.094 33 L CA 1.534 56.450 54.840 0.127 0.000 0.763 33 L CB -0.734 41.402 42.059 0.129 0.000 0.908 33 L HN 0.157 nan 8.230 nan 0.000 0.437 34 D N 0.183 120.606 120.400 0.038 0.000 2.097 34 D HA -0.158 4.483 4.640 0.001 0.000 0.197 34 D C 2.349 178.649 176.300 -0.000 0.000 0.984 34 D CA 1.225 55.240 54.000 0.025 0.000 0.826 34 D CB 0.152 40.970 40.800 0.030 0.000 0.973 34 D HN 0.049 nan 8.370 nan 0.000 0.460 35 R N -0.479 119.991 120.500 -0.050 0.000 2.096 35 R HA -0.093 4.247 4.340 0.001 0.000 0.235 35 R C 2.305 178.562 176.300 -0.072 0.000 1.127 35 R CA 0.796 56.849 56.100 -0.080 0.000 0.968 35 R CB -0.451 29.757 30.300 -0.154 0.000 0.861 35 R HN 0.249 nan 8.270 nan 0.000 0.440 36 L N 1.262 122.395 121.223 -0.150 0.000 2.046 36 L HA -0.191 4.149 4.340 0.001 0.000 0.208 36 L C 2.525 179.545 176.870 0.251 0.000 1.077 36 L CA 1.722 56.531 54.840 -0.052 0.000 0.747 36 L CB -0.368 41.554 42.059 -0.227 0.000 0.896 36 L HN 0.033 nan 8.230 nan 0.000 0.432 37 R N -0.737 119.846 120.500 0.139 0.000 2.062 37 R HA -0.168 4.173 4.340 0.001 0.000 0.231 37 R C 2.494 178.860 176.300 0.111 0.000 1.136 37 R CA 1.615 57.802 56.100 0.145 0.000 0.948 37 R CB -0.221 30.131 30.300 0.086 0.000 0.845 37 R HN 0.281 nan 8.270 nan 0.000 0.430 38 R N 0.234 120.778 120.500 0.073 0.000 2.091 38 R HA -0.121 4.219 4.340 0.001 0.000 0.238 38 R C 1.873 178.203 176.300 0.050 0.000 1.136 38 R CA 1.995 58.123 56.100 0.047 0.000 0.959 38 R CB -0.156 30.162 30.300 0.030 0.000 0.856 38 R HN 0.331 nan 8.270 nan 0.000 0.437 39 D N -0.186 120.271 120.400 0.095 0.000 2.144 39 D HA -0.185 4.456 4.640 0.001 0.000 0.200 39 D C 1.752 178.029 176.300 -0.040 0.000 0.978 39 D CA 0.926 54.984 54.000 0.096 0.000 0.833 39 D CB -0.167 40.761 40.800 0.215 0.000 0.961 39 D HN 0.311 nan 8.370 nan 0.000 0.470 40 Q N 0.751 120.504 119.800 -0.077 0.000 2.084 40 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 40 Q C 2.076 177.927 176.000 -0.249 0.000 0.978 40 Q CA 1.392 56.914 55.803 -0.468 0.000 0.844 40 Q CB 0.096 28.654 28.738 -0.300 0.000 0.898 40 Q HN 0.109 nan 8.270 nan 0.000 0.426 41 K N -0.445 119.897 120.400 -0.097 0.000 2.026 41 K HA -0.108 4.213 4.320 0.001 0.000 0.208 41 K C 2.154 178.728 176.600 -0.043 0.000 1.048 41 K CA 1.611 57.865 56.287 -0.055 0.000 0.929 41 K CB -0.028 32.462 32.500 -0.017 0.000 0.713 41 K HN 0.099 nan 8.250 nan 0.000 0.439 42 S N 1.171 116.855 115.700 -0.027 0.000 2.382 42 S HA -0.095 4.375 4.470 0.001 0.000 0.228 42 S C 1.826 176.438 174.600 0.021 0.000 1.027 42 S CA 1.047 59.247 58.200 -0.000 0.000 0.991 42 S CB -0.172 63.037 63.200 0.016 0.000 0.823 42 S HN 0.251 nan 8.310 nan 0.000 0.469 43 L N 0.971 122.187 121.223 -0.013 0.000 2.093 43 L HA -0.083 4.257 4.340 0.001 0.000 0.208 43 L C 2.437 179.385 176.870 0.129 0.000 1.085 43 L CA 1.119 56.003 54.840 0.074 0.000 0.755 43 L CB -0.358 41.615 42.059 -0.144 0.000 0.904 43 L HN 0.240 nan 8.230 nan 0.000 0.435 44 K N -0.085 120.308 120.400 -0.012 0.000 2.026 44 K HA -0.129 4.192 4.320 0.001 0.000 0.208 44 K C 2.128 178.724 176.600 -0.005 0.000 1.048 44 K CA 1.383 57.664 56.287 -0.009 0.000 0.929 44 K CB -0.509 31.960 32.500 -0.051 0.000 0.713 44 K HN 0.383 nan 8.250 nan 0.000 0.439 45 G N 1.234 110.026 108.800 -0.014 0.000 2.418 45 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 45 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 45 G C 1.488 176.354 174.900 -0.057 0.000 1.158 45 G CA 0.611 45.693 45.100 -0.029 0.000 0.771 45 G HN 0.219 nan 8.290 nan 0.000 0.545 46 R N -0.049 120.430 120.500 -0.035 0.000 2.075 46 R HA -0.011 4.329 4.340 0.001 0.000 0.232 46 R C 2.909 178.942 176.300 -0.444 0.000 1.126 46 R CA 1.034 57.052 56.100 -0.136 0.000 0.963 46 R CB -0.516 29.810 30.300 0.043 0.000 0.858 46 R HN 0.360 nan 8.270 nan 0.000 0.435 47 G N 0.577 109.131 108.800 -0.409 0.000 2.422 47 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 47 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 47 G C 1.202 175.943 174.900 -0.265 0.000 1.140 47 G CA 0.466 45.266 45.100 -0.500 0.000 0.775 47 G HN 0.305 nan 8.290 nan 0.000 0.545 48 N N 0.110 118.717 118.700 -0.155 0.000 2.135 48 N HA -0.113 4.628 4.740 0.001 0.000 0.186 48 N C 2.193 177.631 175.510 -0.121 0.000 1.027 48 N CA 1.672 54.658 53.050 -0.106 0.000 0.849 48 N CB -0.099 38.348 38.487 -0.067 0.000 1.002 48 N HN 0.194 nan 8.380 nan 0.000 0.425 49 T N 1.812 116.284 114.554 -0.136 0.000 2.720 49 T HA -0.067 4.284 4.350 0.001 0.000 0.268 49 T C 1.924 176.536 174.700 -0.147 0.000 1.037 49 T CA 0.889 62.916 62.100 -0.122 0.000 1.144 49 T CB -0.078 68.723 68.868 -0.112 0.000 0.864 49 T HN 0.219 nan 8.240 nan 0.000 0.444 50 L N 0.035 121.120 121.223 -0.230 0.000 2.418 50 L HA 0.264 4.604 4.340 0.001 0.000 0.218 50 L C 1.849 178.616 176.870 -0.173 0.000 1.125 50 L CA 0.402 55.104 54.840 -0.231 0.000 0.835 50 L CB -0.511 41.318 42.059 -0.383 0.000 0.953 50 L HN 0.474 nan 8.230 nan 0.000 0.454 51 G N 1.255 109.960 108.800 -0.158 0.000 2.225 51 G HA2 -0.259 3.702 3.960 0.001 0.000 0.264 51 G HA3 -0.259 3.702 3.960 0.001 0.000 0.264 51 G C -0.222 174.624 174.900 -0.090 0.000 1.060 51 G CA -0.085 44.954 45.100 -0.101 0.000 0.833 51 G HN 0.224 nan 8.290 nan 0.000 0.498 52 L N 0.945 122.090 121.223 -0.131 0.000 2.365 52 L HA 0.486 4.826 4.340 0.001 0.000 0.273 52 L C 0.082 176.988 176.870 0.059 0.000 1.000 52 L CA -1.229 53.590 54.840 -0.035 0.000 0.819 52 L CB 1.775 43.822 42.059 -0.020 0.000 1.284 52 L HN 0.377 nan 8.230 nan 0.000 0.418 53 D N 2.943 123.400 120.400 0.093 0.000 2.302 53 D HA 0.156 4.796 4.640 0.001 0.000 0.248 53 D C 1.004 177.406 176.300 0.170 0.000 1.094 53 D CA -0.421 53.642 54.000 0.105 0.000 0.897 53 D CB 2.128 42.959 40.800 0.052 0.000 1.200 53 D HN 0.431 nan 8.370 nan 0.000 0.429 54 I N 1.052 121.708 120.570 0.144 0.000 2.208 54 I HA -0.276 3.895 4.170 0.001 0.000 0.245 54 I C 2.592 178.719 176.117 0.017 0.000 1.097 54 I CA 1.232 62.571 61.300 0.065 0.000 1.363 54 I CB -0.284 37.711 38.000 -0.008 0.000 1.051 54 I HN 0.625 nan 8.210 nan 0.000 0.413 55 E N 0.610 120.826 120.200 0.026 0.000 2.049 55 E HA -0.257 4.093 4.350 0.001 0.000 0.198 55 E C 2.048 178.656 176.600 0.013 0.000 1.007 55 E CA 2.380 58.791 56.400 0.019 0.000 0.809 55 E CB 0.000 29.713 29.700 0.021 0.000 0.749 55 E HN 0.452 nan 8.360 nan 0.000 0.450 56 T N 0.595 115.165 114.554 0.026 0.000 2.777 56 T HA -0.055 4.296 4.350 0.001 0.000 0.266 56 T C 1.924 176.636 174.700 0.019 0.000 1.040 56 T CA 1.161 63.273 62.100 0.020 0.000 1.141 56 T CB -0.305 68.580 68.868 0.028 0.000 0.868 56 T HN 0.337 nan 8.240 nan 0.000 0.444 57 A N 1.663 124.508 122.820 0.042 0.000 1.933 57 A HA -0.128 4.192 4.320 0.001 0.000 0.218 57 A C 2.554 180.115 177.584 -0.038 0.000 1.175 57 A CA 2.012 54.062 52.037 0.020 0.000 0.628 57 A CB -1.325 17.692 19.000 0.028 0.000 0.814 57 A HN 0.476 nan 8.150 nan 0.000 0.444 58 T N 0.585 115.122 114.554 -0.029 0.000 2.746 58 T HA -0.107 4.244 4.350 0.001 0.000 0.267 58 T C 1.788 176.489 174.700 0.002 0.000 1.039 58 T CA 1.535 63.656 62.100 0.034 0.000 1.142 58 T CB -0.393 68.501 68.868 0.043 0.000 0.866 58 T HN 0.385 nan 8.240 nan 0.000 0.444 59 L N 0.624 121.823 121.223 -0.041 0.000 2.093 59 L HA -0.057 4.284 4.340 0.001 0.000 0.208 59 L C 2.629 179.431 176.870 -0.113 0.000 1.085 59 L CA 0.792 55.583 54.840 -0.083 0.000 0.755 59 L CB -0.596 41.432 42.059 -0.052 0.000 0.904 59 L HN 0.153 nan 8.230 nan 0.000 0.435 60 V N -0.046 119.825 119.914 -0.073 0.000 2.379 60 V HA -0.119 4.001 4.120 0.001 0.000 0.245 60 V C 2.642 178.678 176.094 -0.097 0.000 1.044 60 V CA 1.758 64.016 62.300 -0.070 0.000 1.036 60 V CB -1.151 30.654 31.823 -0.030 0.000 0.664 60 V HN 0.535 nan 8.190 nan 0.000 0.453 61 G N -0.030 108.722 108.800 -0.079 0.000 2.440 61 G HA2 -0.347 3.613 3.960 0.001 0.000 0.218 61 G HA3 -0.347 3.613 3.960 0.001 0.000 0.218 61 G C 1.631 176.367 174.900 -0.274 0.000 1.154 61 G CA 1.278 46.347 45.100 -0.051 0.000 0.767 61 G HN 0.507 nan 8.290 nan 0.000 0.552 62 K N 0.068 120.059 120.400 -0.682 0.000 2.026 62 K HA -0.125 4.196 4.320 0.001 0.000 0.208 62 K C 2.621 178.885 176.600 -0.561 0.000 1.048 62 K CA 1.568 57.044 56.287 -1.351 0.000 0.929 62 K CB -0.198 31.647 32.500 -1.091 0.000 0.713 62 K HN 0.389 nan 8.250 nan 0.000 0.439 63 Q N 0.330 119.959 119.800 -0.286 0.000 2.119 63 Q HA -0.096 4.245 4.340 0.001 0.000 0.201 63 Q C 2.143 178.129 176.000 -0.024 0.000 0.972 63 Q CA 1.514 57.250 55.803 -0.111 0.000 0.847 63 Q CB -0.042 28.651 28.738 -0.075 0.000 0.903 63 Q HN 0.380 nan 8.270 nan 0.000 0.433 64 I N -0.270 120.272 120.570 -0.047 0.000 2.142 64 I HA -0.266 3.904 4.170 0.001 0.000 0.240 64 I C 2.152 178.325 176.117 0.094 0.000 1.078 64 I CA 0.896 62.213 61.300 0.029 0.000 1.343 64 I CB -0.305 37.701 38.000 0.010 0.000 1.046 64 I HN 0.048 nan 8.210 nan 0.000 0.405 65 V N 0.756 120.694 119.914 0.039 0.000 2.287 65 V HA -0.299 3.822 4.120 0.001 0.000 0.248 65 V C 2.373 178.516 176.094 0.082 0.000 1.053 65 V CA 1.990 64.345 62.300 0.091 0.000 1.027 65 V CB -0.681 31.249 31.823 0.180 0.000 0.646 65 V HN 0.427 nan 8.190 nan 0.000 0.447 66 E N -0.931 119.285 120.200 0.027 0.000 2.085 66 E HA -0.272 4.079 4.350 0.001 0.000 0.194 66 E C 2.013 178.660 176.600 0.078 0.000 0.994 66 E CA 1.692 58.115 56.400 0.038 0.000 0.801 66 E CB -0.228 29.474 29.700 0.003 0.000 0.743 66 E HN 0.774 nan 8.360 nan 0.000 0.453 67 W N 1.366 122.646 121.300 -0.033 0.000 2.355 67 W HA -0.173 4.487 4.660 0.001 0.000 0.309 67 W C 1.763 178.278 176.519 -0.006 0.000 1.206 67 W CA 1.224 58.558 57.345 -0.019 0.000 1.284 67 W CB -0.294 29.153 29.460 -0.022 0.000 1.145 67 W HN 0.033 nan 8.180 nan 0.000 0.502 68 I N 0.991 121.683 120.570 0.202 0.000 2.127 68 I HA -0.391 3.779 4.170 0.001 0.000 0.241 68 I C 2.593 178.704 176.117 -0.010 0.000 1.075 68 I CA 1.671 63.038 61.300 0.112 0.000 1.334 68 I CB -1.019 37.058 38.000 0.128 0.000 1.040 68 I HN -0.120 nan 8.210 nan 0.000 0.405 69 L N 0.365 121.587 121.223 -0.001 0.000 2.131 69 L HA -0.206 4.135 4.340 0.001 0.000 0.210 69 L C 2.569 179.389 176.870 -0.083 0.000 1.092 69 L CA 1.396 56.222 54.840 -0.024 0.000 0.759 69 L CB -0.608 41.457 42.059 0.010 0.000 0.903 69 L HN 0.303 nan 8.230 nan 0.000 0.435 70 K N 0.053 120.364 120.400 -0.147 0.000 2.128 70 K HA -0.059 4.261 4.320 0.001 0.000 0.202 70 K C 1.562 177.967 176.600 -0.325 0.000 1.050 70 K CA 1.040 57.201 56.287 -0.211 0.000 0.966 70 K CB 0.404 32.775 32.500 -0.216 0.000 0.759 70 K HN 0.366 nan 8.250 nan 0.000 0.454 71 E N 0.569 120.457 120.200 -0.519 0.000 2.444 71 E HA -0.018 4.332 4.350 0.001 0.000 0.209 71 E C -0.252 176.141 176.600 -0.346 0.000 0.806 71 E CA 0.042 56.090 56.400 -0.586 0.000 1.240 71 E CB 0.059 29.056 29.700 -1.171 0.000 1.238 71 E HN 0.359 nan 8.360 nan 0.000 0.591 72 E N 0.000 120.045 120.200 -0.259 0.000 2.725 72 E HA 0.000 4.351 4.350 0.001 0.000 0.291 72 E CA 0.000 56.412 56.400 0.020 0.000 0.976 72 E CB 0.000 29.709 29.700 0.014 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440