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 2es7_1_D DATA FIRST_RESID 7 DATA SEQUENCE FSALWQRLLT RGWQPVEASX XXXXXXXVGD GVILLSSDPR RXXXXSDNPV DATA SEQUENCE XIAELLREFP QFDWQVAVAD LEQSEAIGDR FNVRRFPATL VFTDGXXXXA DATA SEQUENCE LSGIHPWAEL LTLXRSIVD 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 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.859 175.800 0.099 0.000 0.967 7 F CA 0.000 58.029 58.000 0.049 0.000 1.383 7 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 8 S N 0.904 116.639 115.700 0.059 0.000 2.353 8 S HA -0.166 4.302 4.470 -0.003 0.000 0.222 8 S C 2.224 176.808 174.600 -0.027 0.000 1.035 8 S CA 2.101 60.319 58.200 0.029 0.000 1.025 8 S CB -0.645 62.599 63.200 0.072 0.000 0.902 8 S HN 0.581 nan 8.310 nan 0.000 0.440 9 A N 1.367 124.170 122.820 -0.029 0.000 1.902 9 A HA -0.006 4.313 4.320 -0.003 0.000 0.217 9 A C 2.192 179.723 177.584 -0.088 0.000 1.181 9 A CA 1.733 53.744 52.037 -0.042 0.000 0.623 9 A CB -0.951 18.036 19.000 -0.021 0.000 0.818 9 A HN 0.599 nan 8.150 nan 0.000 0.443 10 L N -0.818 120.327 121.223 -0.129 0.000 2.017 10 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 10 L C 2.262 179.014 176.870 -0.196 0.000 1.073 10 L CA 2.199 56.948 54.840 -0.151 0.000 0.745 10 L CB -0.978 40.997 42.059 -0.141 0.000 0.894 10 L HN 0.676 nan 8.230 nan 0.000 0.432 11 W N 0.193 121.113 121.300 -0.634 0.000 2.317 11 W HA -0.282 4.379 4.660 0.002 0.000 0.318 11 W C 2.238 178.617 176.519 -0.235 0.000 1.227 11 W CA 1.617 58.654 57.345 -0.514 0.000 1.269 11 W CB -0.067 29.034 29.460 -0.598 0.000 1.155 11 W HN 0.319 nan 8.180 nan 0.000 0.484 12 Q N 0.292 119.985 119.800 -0.178 0.000 2.170 12 Q HA -0.173 4.165 4.340 -0.003 0.000 0.203 12 Q C 2.100 177.949 176.000 -0.252 0.000 0.976 12 Q CA 1.486 57.152 55.803 -0.228 0.000 0.858 12 Q CB -0.647 28.029 28.738 -0.102 0.000 0.907 12 Q HN 0.475 nan 8.270 nan 0.000 0.433 13 R N -0.004 120.368 120.500 -0.213 0.000 2.092 13 R HA -0.012 4.327 4.340 -0.003 0.000 0.231 13 R C 2.414 178.531 176.300 -0.306 0.000 1.119 13 R CA 0.716 56.687 56.100 -0.216 0.000 0.970 13 R CB -0.180 30.027 30.300 -0.155 0.000 0.864 13 R HN 0.197 nan 8.270 nan 0.000 0.440 14 L N 0.252 121.291 121.223 -0.306 0.000 2.093 14 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 14 L C 2.166 178.800 176.870 -0.395 0.000 1.085 14 L CA 1.057 55.714 54.840 -0.305 0.000 0.755 14 L CB -0.241 41.743 42.059 -0.126 0.000 0.904 14 L HN 0.195 nan 8.230 nan 0.000 0.435 15 L N -1.136 119.804 121.223 -0.471 0.000 2.179 15 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 15 L C 2.359 179.045 176.870 -0.307 0.000 1.096 15 L CA 0.923 55.523 54.840 -0.401 0.000 0.779 15 L CB -0.633 41.138 42.059 -0.480 0.000 0.922 15 L HN 0.186 nan 8.230 nan 0.000 0.443 16 T N -0.616 113.756 114.554 -0.303 0.000 3.051 16 T HA -0.100 4.248 4.350 -0.003 0.000 0.269 16 T C 1.863 176.385 174.700 -0.298 0.000 1.127 16 T CA 0.819 62.772 62.100 -0.246 0.000 1.107 16 T CB -0.178 68.566 68.868 -0.207 0.000 0.898 16 T HN 0.268 nan 8.240 nan 0.000 0.517 17 R N -0.078 120.149 120.500 -0.454 0.000 2.275 17 R HA 0.188 4.526 4.340 -0.003 0.000 0.199 17 R C 1.999 178.004 176.300 -0.492 0.000 0.989 17 R CA 0.608 56.316 56.100 -0.654 0.000 1.016 17 R CB 0.127 29.589 30.300 -1.397 0.000 0.918 17 R HN 0.461 nan 8.270 nan 0.000 0.473 18 G N -0.203 108.421 108.800 -0.293 0.000 2.213 18 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.236 18 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.236 18 G C -0.283 174.659 174.900 0.070 0.000 0.991 18 G CA -0.269 44.773 45.100 -0.096 0.000 0.629 18 G HN 0.127 nan 8.290 nan 0.000 0.517 19 W N 2.541 123.786 121.300 -0.091 0.000 2.295 19 W HA 0.518 5.176 4.660 -0.004 0.000 0.335 19 W C 0.643 177.099 176.519 -0.105 0.000 1.351 19 W CA -0.485 56.811 57.345 -0.082 0.000 1.273 19 W CB 0.150 29.555 29.460 -0.090 0.000 1.214 19 W HN 0.127 nan 8.180 nan 0.000 0.563 20 Q N 3.959 123.848 119.800 0.148 0.000 2.261 20 Q HA 0.301 4.639 4.340 -0.003 0.000 0.252 20 Q C -2.005 174.038 176.000 0.073 0.000 0.915 20 Q CA -2.227 53.618 55.803 0.069 0.000 0.915 20 Q CB 0.486 29.256 28.738 0.053 0.000 1.204 20 Q HN 0.087 nan 8.270 nan 0.000 0.421 21 P HA 0.123 nan 4.420 nan 0.000 0.279 21 P C -0.896 176.504 177.300 0.166 0.000 1.239 21 P CA -0.338 62.887 63.100 0.209 0.000 0.789 21 P CB 0.826 32.706 31.700 0.299 0.000 0.933 22 V N -0.249 119.772 119.914 0.178 0.000 2.577 22 V HA 0.548 4.666 4.120 -0.003 0.000 0.303 22 V C -0.058 176.103 176.094 0.111 0.000 1.042 22 V CA -0.917 61.449 62.300 0.109 0.000 0.872 22 V CB 1.693 33.554 31.823 0.063 0.000 0.998 22 V HN 0.214 nan 8.190 nan 0.000 0.423 23 E N 3.366 123.618 120.200 0.086 0.000 2.869 23 E HA 0.699 5.047 4.350 -0.003 0.000 0.258 23 E C 1.196 177.836 176.600 0.067 0.000 1.354 23 E CA 0.115 56.556 56.400 0.068 0.000 1.065 23 E CB 0.543 30.274 29.700 0.053 0.000 1.215 23 E HN 1.025 nan 8.360 nan 0.000 0.659 24 A N 0.424 123.278 122.820 0.057 0.000 2.150 24 A HA 0.193 4.511 4.320 -0.003 0.000 0.220 24 A C -0.348 177.271 177.584 0.059 0.000 1.356 24 A CA 0.485 52.562 52.037 0.068 0.000 1.145 24 A CB -0.755 18.275 19.000 0.050 0.000 0.826 24 A HN 0.275 nan 8.150 nan 0.000 0.524 35 G N 1.155 109.944 108.800 -0.018 0.000 2.408 35 G HA2 0.026 3.984 3.960 -0.003 0.000 0.204 35 G HA3 0.026 3.984 3.960 -0.003 0.000 0.204 35 G C -1.776 173.116 174.900 -0.014 0.000 1.186 35 G CA 0.077 45.172 45.100 -0.008 0.000 1.139 35 G HN 0.652 nan 8.290 nan 0.000 0.563 36 D N 2.142 122.515 120.400 -0.045 0.000 2.396 36 D HA 0.569 5.207 4.640 -0.003 0.000 0.225 36 D C 0.526 176.811 176.300 -0.026 0.000 1.121 36 D CA 1.117 55.035 54.000 -0.136 0.000 0.853 36 D CB 0.746 41.414 40.800 -0.220 0.000 1.043 36 D HN 1.081 nan 8.370 nan 0.000 0.500 37 G N -0.086 108.771 108.800 0.096 0.000 2.623 37 G HA2 0.487 4.445 3.960 -0.003 0.000 0.290 37 G HA3 0.487 4.445 3.960 -0.003 0.000 0.290 37 G C -1.689 173.375 174.900 0.273 0.000 1.437 37 G CA -0.442 44.771 45.100 0.188 0.000 0.798 37 G HN 0.309 nan 8.290 nan 0.000 0.488 38 V N 0.379 120.371 119.914 0.129 0.000 2.876 38 V HA 0.724 4.843 4.120 -0.003 0.000 0.312 38 V C -0.829 175.225 176.094 -0.066 0.000 1.085 38 V CA -0.918 61.412 62.300 0.050 0.000 0.945 38 V CB 1.888 33.632 31.823 -0.131 0.000 1.017 38 V HN 0.635 nan 8.190 nan 0.000 0.428 39 I N 6.095 126.655 120.570 -0.016 0.000 2.406 39 I HA 0.448 4.617 4.170 -0.003 0.000 0.290 39 I C -0.794 175.290 176.117 -0.055 0.000 0.999 39 I CA -0.543 60.728 61.300 -0.048 0.000 1.124 39 I CB 1.707 39.709 38.000 0.004 0.000 1.289 39 I HN 0.309 nan 8.210 nan 0.000 0.441 40 L N 7.105 128.296 121.223 -0.054 0.000 2.272 40 L HA 0.539 4.878 4.340 -0.003 0.000 0.289 40 L C -0.592 176.330 176.870 0.086 0.000 1.032 40 L CA -0.581 54.260 54.840 0.003 0.000 0.810 40 L CB 1.118 43.171 42.059 -0.010 0.000 1.205 40 L HN 0.399 nan 8.230 nan 0.000 0.422 41 L N 2.669 123.954 121.223 0.104 0.000 2.295 41 L HA 0.504 4.842 4.340 -0.003 0.000 0.285 41 L C 0.041 176.950 176.870 0.065 0.000 1.035 41 L CA -0.149 54.749 54.840 0.097 0.000 0.806 41 L CB 1.830 44.003 42.059 0.190 0.000 1.214 41 L HN 0.590 nan 8.230 nan 0.000 0.426 42 S N 1.013 116.694 115.700 -0.031 0.000 2.532 42 S HA 0.564 5.033 4.470 -0.003 0.000 0.301 42 S C -0.484 173.921 174.600 -0.324 0.000 1.083 42 S CA -0.500 57.685 58.200 -0.025 0.000 1.025 42 S CB 2.133 65.497 63.200 0.273 0.000 1.056 42 S HN 0.630 nan 8.310 nan 0.000 0.494 43 S N 0.623 116.198 115.700 -0.207 0.000 2.621 43 S HA 0.374 4.843 4.470 -0.003 0.000 0.302 43 S C -0.920 173.588 174.600 -0.153 0.000 1.093 43 S CA -0.743 57.297 58.200 -0.268 0.000 1.017 43 S CB 1.073 64.238 63.200 -0.058 0.000 1.077 43 S HN 0.723 nan 8.310 nan 0.000 0.517 44 D N 2.609 122.895 120.400 -0.189 0.000 2.570 44 D HA 0.123 4.761 4.640 -0.003 0.000 0.243 44 D C -1.560 174.747 176.300 0.012 0.000 1.171 44 D CA -1.055 52.871 54.000 -0.122 0.000 0.879 44 D CB 0.947 41.679 40.800 -0.113 0.000 1.143 44 D HN 0.233 nan 8.370 nan 0.000 0.511 45 P HA -0.165 nan 4.420 nan 0.000 0.219 45 P C 0.180 177.526 177.300 0.075 0.000 1.144 45 P CA 1.019 64.193 63.100 0.124 0.000 0.806 45 P CB 0.102 31.910 31.700 0.179 0.000 0.771 46 R N -0.518 120.013 120.500 0.053 0.000 4.160 46 R HA 0.176 4.515 4.340 -0.003 0.000 0.216 46 R C 0.555 176.874 176.300 0.032 0.000 2.009 46 R CA 0.164 56.287 56.100 0.038 0.000 1.664 46 R CB -0.554 29.762 30.300 0.025 0.000 1.216 46 R HN 0.085 nan 8.270 nan 0.000 0.648 53 D N 1.244 121.698 120.400 0.089 0.000 2.398 53 D HA 0.295 4.933 4.640 -0.003 0.000 0.210 53 D C 1.356 177.718 176.300 0.103 0.000 1.094 53 D CA 0.027 54.077 54.000 0.084 0.000 0.839 53 D CB -0.068 40.776 40.800 0.074 0.000 0.963 53 D HN 0.427 nan 8.370 nan 0.000 0.506 54 N N 1.229 119.996 118.700 0.112 0.000 2.166 54 N HA -0.073 4.665 4.740 -0.003 0.000 0.186 54 N C -1.118 174.476 175.510 0.139 0.000 1.019 54 N CA 1.230 54.349 53.050 0.115 0.000 0.856 54 N CB -0.391 38.163 38.487 0.111 0.000 0.993 54 N HN 0.069 nan 8.380 nan 0.000 0.426 55 P HA -0.113 nan 4.420 nan 0.000 0.213 55 P C 0.540 177.991 177.300 0.251 0.000 1.170 55 P CA 1.375 64.650 63.100 0.291 0.000 0.898 55 P CB -0.343 31.529 31.700 0.286 0.000 0.787 59 A N 1.250 124.163 122.820 0.156 0.000 1.927 59 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 59 A C 2.072 179.740 177.584 0.140 0.000 1.185 59 A CA 2.471 54.626 52.037 0.196 0.000 0.639 59 A CB -0.511 18.627 19.000 0.230 0.000 0.820 59 A HN 0.490 nan 8.150 nan 0.000 0.451 60 E N -0.331 119.957 120.200 0.148 0.000 2.072 60 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 60 E C 2.078 178.830 176.600 0.254 0.000 0.985 60 E CA 0.702 57.193 56.400 0.152 0.000 0.801 60 E CB -0.353 29.404 29.700 0.096 0.000 0.750 60 E HN 0.659 nan 8.360 nan 0.000 0.452 61 L N 0.398 121.780 121.223 0.265 0.000 1.989 61 L HA -0.224 4.115 4.340 -0.003 0.000 0.211 61 L C 2.600 179.549 176.870 0.131 0.000 1.071 61 L CA 1.062 56.027 54.840 0.207 0.000 0.749 61 L CB -0.418 41.609 42.059 -0.052 0.000 0.890 61 L HN 0.187 nan 8.230 nan 0.000 0.431 62 L N -0.922 120.252 121.223 -0.082 0.000 2.043 62 L HA -0.295 4.044 4.340 -0.003 0.000 0.212 62 L C 2.735 179.704 176.870 0.165 0.000 1.075 62 L CA 1.345 56.080 54.840 -0.176 0.000 0.752 62 L CB -0.659 41.287 42.059 -0.190 0.000 0.891 62 L HN 0.287 nan 8.230 nan 0.000 0.432 63 R N 0.370 120.972 120.500 0.170 0.000 2.091 63 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 63 R C 1.835 178.258 176.300 0.206 0.000 1.136 63 R CA 1.437 57.646 56.100 0.181 0.000 0.959 63 R CB -0.028 30.351 30.300 0.131 0.000 0.856 63 R HN 0.466 nan 8.270 nan 0.000 0.437 64 E N -0.903 119.458 120.200 0.268 0.000 2.494 64 E HA -0.082 4.266 4.350 -0.003 0.000 0.193 64 E C -0.467 176.182 176.600 0.081 0.000 1.074 64 E CA 0.350 56.873 56.400 0.205 0.000 0.867 64 E CB 0.291 30.168 29.700 0.296 0.000 0.924 64 E HN 0.235 nan 8.360 nan 0.000 0.502 65 F N 0.238 120.315 119.950 0.212 0.000 2.622 65 F HA 0.292 4.818 4.527 -0.002 0.000 0.338 65 F C -2.064 174.007 175.800 0.452 0.000 1.334 65 F CA -2.324 55.887 58.000 0.352 0.000 1.179 65 F CB 1.728 41.011 39.000 0.472 0.000 1.471 65 F HN -0.121 nan 8.300 nan 0.000 0.576 66 P HA -0.121 nan 4.420 nan 0.000 0.230 66 P C 1.122 178.519 177.300 0.161 0.000 1.158 66 P CA 1.058 64.306 63.100 0.247 0.000 0.769 66 P CB 0.244 32.017 31.700 0.121 0.000 0.807 67 Q N -0.623 119.243 119.800 0.110 0.000 1.985 67 Q HA -0.136 4.202 4.340 -0.003 0.000 0.207 67 Q C 0.461 176.226 176.000 -0.392 0.000 0.996 67 Q CA 1.390 57.051 55.803 -0.236 0.000 0.851 67 Q CB -0.953 27.478 28.738 -0.512 0.000 0.921 67 Q HN 0.281 nan 8.270 nan 0.000 0.418 68 F N 0.518 120.391 119.950 -0.128 0.000 2.377 68 F HA 0.206 4.731 4.527 -0.002 0.000 0.328 68 F C 0.617 176.231 175.800 -0.309 0.000 1.094 68 F CA -1.227 56.503 58.000 -0.451 0.000 1.093 68 F CB 0.419 38.706 39.000 -1.189 0.000 1.214 68 F HN -0.104 nan 8.300 nan 0.000 0.518 69 D N 2.386 122.767 120.400 -0.031 0.000 2.943 69 D HA 0.071 4.709 4.640 -0.003 0.000 0.249 69 D C -0.694 175.675 176.300 0.115 0.000 1.231 69 D CA -0.456 53.592 54.000 0.080 0.000 0.979 69 D CB -0.195 40.639 40.800 0.056 0.000 1.053 69 D HN 0.318 nan 8.370 nan 0.000 0.504 70 W N 1.680 123.072 121.300 0.155 0.000 2.480 70 W HA -0.056 4.602 4.660 -0.003 0.000 0.337 70 W C 1.256 177.795 176.519 0.032 0.000 1.201 70 W CA 0.013 57.401 57.345 0.071 0.000 1.309 70 W CB 0.407 29.894 29.460 0.044 0.000 1.168 70 W HN 0.075 nan 8.180 nan 0.000 0.566 71 Q N 1.172 121.106 119.800 0.222 0.000 2.297 71 Q HA 0.683 5.022 4.340 -0.003 0.000 0.268 71 Q C -0.924 175.074 176.000 -0.002 0.000 1.045 71 Q CA -1.074 54.790 55.803 0.103 0.000 0.861 71 Q CB 2.518 31.287 28.738 0.053 0.000 1.344 71 Q HN 0.299 nan 8.270 nan 0.000 0.452 72 V N 0.172 120.006 119.914 -0.132 0.000 2.709 72 V HA 0.834 4.952 4.120 -0.003 0.000 0.308 72 V C -0.870 175.044 176.094 -0.300 0.000 1.062 72 V CA -0.762 61.273 62.300 -0.442 0.000 0.901 72 V CB 1.783 32.837 31.823 -1.282 0.000 1.003 72 V HN 0.872 nan 8.190 nan 0.000 0.425 73 A N 3.629 126.301 122.820 -0.246 0.000 2.454 73 A HA 0.999 5.317 4.320 -0.003 0.000 0.302 73 A C -1.269 176.291 177.584 -0.039 0.000 1.079 73 A CA -0.636 51.355 52.037 -0.077 0.000 0.731 73 A CB 2.178 21.148 19.000 -0.051 0.000 1.299 73 A HN 0.744 nan 8.150 nan 0.000 0.413 74 V N -0.196 119.775 119.914 0.094 0.000 2.962 74 V HA 0.848 4.966 4.120 -0.003 0.000 0.313 74 V C 0.064 176.379 176.094 0.368 0.000 1.099 74 V CA -0.305 62.125 62.300 0.217 0.000 0.971 74 V CB 1.941 33.916 31.823 0.253 0.000 1.028 74 V HN 1.540 nan 8.190 nan 0.000 0.430 75 A N 2.041 125.094 122.820 0.389 0.000 2.343 75 A HA 0.716 5.034 4.320 -0.003 0.000 0.316 75 A C -0.229 177.470 177.584 0.192 0.000 1.104 75 A CA -0.652 51.557 52.037 0.286 0.000 0.768 75 A CB 0.856 19.934 19.000 0.131 0.000 1.213 75 A HN 0.944 nan 8.150 nan 0.000 0.456 76 D N 1.956 122.247 120.400 -0.181 0.000 2.314 76 D HA 0.040 4.679 4.640 -0.003 0.000 0.252 76 D C 1.163 177.244 176.300 -0.366 0.000 1.295 76 D CA -0.365 53.309 54.000 -0.543 0.000 0.995 76 D CB 0.343 40.648 40.800 -0.825 0.000 1.125 76 D HN 0.392 nan 8.370 nan 0.000 0.537 77 L N -0.501 120.352 121.223 -0.617 0.000 2.012 77 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 77 L C 2.703 179.350 176.870 -0.371 0.000 1.073 77 L CA 1.729 56.195 54.840 -0.622 0.000 0.748 77 L CB -0.601 41.015 42.059 -0.740 0.000 0.891 77 L HN 0.439 nan 8.230 nan 0.000 0.431 78 E N -0.412 119.619 120.200 -0.282 0.000 2.015 78 E HA -0.203 4.146 4.350 -0.003 0.000 0.191 78 E C 2.161 178.685 176.600 -0.126 0.000 0.991 78 E CA 0.913 57.207 56.400 -0.176 0.000 0.802 78 E CB -0.094 29.526 29.700 -0.133 0.000 0.759 78 E HN 0.312 nan 8.360 nan 0.000 0.447 79 Q N 0.121 119.858 119.800 -0.106 0.000 2.515 79 Q HA -0.038 4.300 4.340 -0.003 0.000 0.215 79 Q C 1.840 177.829 176.000 -0.019 0.000 0.983 79 Q CA 0.716 56.498 55.803 -0.036 0.000 0.905 79 Q CB -0.083 28.654 28.738 -0.002 0.000 0.961 79 Q HN 0.089 nan 8.270 nan 0.000 0.503 80 S N 0.152 115.792 115.700 -0.100 0.000 2.439 80 S HA -0.057 4.411 4.470 -0.003 0.000 0.224 80 S C 1.715 176.266 174.600 -0.081 0.000 1.029 80 S CA 0.282 58.408 58.200 -0.123 0.000 0.946 80 S CB 0.292 63.294 63.200 -0.329 0.000 0.797 80 S HN 0.447 nan 8.310 nan 0.000 0.504 81 E N 1.634 121.775 120.200 -0.098 0.000 2.017 81 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 81 E C 2.163 178.820 176.600 0.095 0.000 0.997 81 E CA 1.100 57.510 56.400 0.015 0.000 0.804 81 E CB -0.278 29.402 29.700 -0.033 0.000 0.757 81 E HN 0.412 nan 8.360 nan 0.000 0.448 82 A N 1.602 124.454 122.820 0.053 0.000 1.851 82 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 82 A C 1.639 179.301 177.584 0.130 0.000 1.195 82 A CA 1.227 53.307 52.037 0.070 0.000 0.622 82 A CB -0.755 18.272 19.000 0.045 0.000 0.831 82 A HN 0.348 nan 8.150 nan 0.000 0.444 83 I N 0.237 120.905 120.570 0.162 0.000 2.472 83 I HA 0.277 4.445 4.170 -0.003 0.000 0.305 83 I C 1.208 177.526 176.117 0.336 0.000 1.196 83 I CA 0.504 61.974 61.300 0.282 0.000 1.613 83 I CB -0.283 37.861 38.000 0.240 0.000 1.501 83 I HN 0.458 nan 8.210 nan 0.000 0.754 84 G N 2.872 111.883 108.800 0.351 0.000 4.309 84 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.201 84 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.201 84 G C 0.770 175.803 174.900 0.221 0.000 1.024 84 G CA -0.202 45.100 45.100 0.337 0.000 1.007 84 G HN 0.351 nan 8.290 nan 0.000 0.348 85 D N 1.122 121.612 120.400 0.151 0.000 2.078 85 D HA -0.112 4.527 4.640 -0.003 0.000 0.193 85 D C 2.257 178.574 176.300 0.028 0.000 0.990 85 D CA 1.324 55.365 54.000 0.069 0.000 0.827 85 D CB -0.255 40.570 40.800 0.043 0.000 0.975 85 D HN 0.376 nan 8.370 nan 0.000 0.451 86 R N 0.177 120.671 120.500 -0.011 0.000 2.178 86 R HA -0.200 4.139 4.340 -0.003 0.000 0.257 86 R C 1.260 177.340 176.300 -0.367 0.000 1.163 86 R CA 1.426 57.397 56.100 -0.216 0.000 0.981 86 R CB -0.320 29.793 30.300 -0.312 0.000 0.878 86 R HN 0.166 nan 8.270 nan 0.000 0.454 87 F N -0.089 119.880 119.950 0.033 0.000 2.647 87 F HA 0.283 4.807 4.527 -0.004 0.000 0.300 87 F C 0.264 176.056 175.800 -0.014 0.000 1.106 87 F CA -0.257 57.749 58.000 0.011 0.000 1.313 87 F CB -0.096 38.919 39.000 0.025 0.000 1.007 87 F HN 0.082 nan 8.300 nan 0.000 0.536 88 N N 0.357 119.116 118.700 0.099 0.000 2.721 88 N HA -0.178 4.561 4.740 -0.003 0.000 0.249 88 N C -0.956 174.563 175.510 0.015 0.000 1.072 88 N CA -0.004 53.069 53.050 0.038 0.000 0.710 88 N CB -0.594 37.901 38.487 0.014 0.000 0.993 88 N HN -0.037 nan 8.380 nan 0.000 0.547 89 V N 1.032 120.962 119.914 0.026 0.000 2.353 89 V HA 0.190 4.308 4.120 -0.003 0.000 0.264 89 V C 1.160 177.088 176.094 -0.278 0.000 1.049 89 V CA -0.021 62.218 62.300 -0.102 0.000 0.896 89 V CB 1.368 33.160 31.823 -0.051 0.000 1.025 89 V HN 0.251 nan 8.190 nan 0.000 0.475 90 R N 2.744 123.072 120.500 -0.286 0.000 2.265 90 R HA 0.273 4.612 4.340 -0.003 0.000 0.194 90 R C 0.631 176.636 176.300 -0.492 0.000 0.931 90 R CA 0.426 56.339 56.100 -0.312 0.000 1.032 90 R CB 0.170 30.377 30.300 -0.156 0.000 0.980 90 R HN 0.530 nan 8.270 nan 0.000 0.497 91 R N -0.191 119.980 120.500 -0.548 0.000 2.562 91 R HA 0.437 4.775 4.340 -0.003 0.000 0.298 91 R C -1.124 174.804 176.300 -0.620 0.000 0.961 91 R CA -0.538 55.275 56.100 -0.477 0.000 0.881 91 R CB 1.405 31.566 30.300 -0.232 0.000 1.159 91 R HN -0.132 nan 8.270 nan 0.000 0.450 92 F N 1.339 121.275 119.950 -0.024 0.000 2.561 92 F HA 0.480 5.006 4.527 -0.001 0.000 0.321 92 F C -1.838 173.947 175.800 -0.025 0.000 1.065 92 F CA -2.806 55.185 58.000 -0.016 0.000 0.934 92 F CB 0.997 39.993 39.000 -0.006 0.000 1.215 92 F HN 0.289 nan 8.300 nan 0.000 0.471 93 P HA 0.494 nan 4.420 nan 0.000 0.272 93 P C -1.291 176.117 177.300 0.181 0.000 1.223 93 P CA -0.238 62.998 63.100 0.227 0.000 0.784 93 P CB 0.859 32.640 31.700 0.135 0.000 0.923 94 A N 1.209 124.169 122.820 0.234 0.000 2.527 94 A HA 0.829 5.148 4.320 -0.003 0.000 0.293 94 A C -1.009 176.618 177.584 0.072 0.000 1.117 94 A CA -0.393 51.719 52.037 0.126 0.000 0.723 94 A CB 1.409 20.488 19.000 0.133 0.000 1.313 94 A HN 0.421 nan 8.150 nan 0.000 0.411 95 T N 1.451 116.002 114.554 -0.004 0.000 2.991 95 T HA 0.502 4.850 4.350 -0.003 0.000 0.303 95 T C -0.942 173.688 174.700 -0.117 0.000 1.015 95 T CA -0.254 61.810 62.100 -0.059 0.000 1.007 95 T CB 0.737 69.550 68.868 -0.091 0.000 1.034 95 T HN 0.504 nan 8.240 nan 0.000 0.446 96 L N 2.731 123.877 121.223 -0.129 0.000 2.275 96 L HA 0.655 4.994 4.340 -0.003 0.000 0.288 96 L C -0.251 176.532 176.870 -0.145 0.000 1.046 96 L CA -1.116 53.587 54.840 -0.228 0.000 0.805 96 L CB 1.210 43.093 42.059 -0.294 0.000 1.193 96 L HN 0.323 nan 8.230 nan 0.000 0.426 97 V N 3.766 123.518 119.914 -0.270 0.000 2.350 97 V HA 0.366 4.485 4.120 -0.003 0.000 0.276 97 V C -0.393 175.575 176.094 -0.210 0.000 1.028 97 V CA -0.225 61.993 62.300 -0.136 0.000 0.860 97 V CB 0.811 32.538 31.823 -0.160 0.000 0.990 97 V HN 0.369 nan 8.190 nan 0.000 0.453 98 F N 2.335 122.281 119.950 -0.006 0.000 2.444 98 F HA 0.620 5.145 4.527 -0.003 0.000 0.342 98 F C 0.615 176.344 175.800 -0.118 0.000 1.121 98 F CA -0.455 57.519 58.000 -0.043 0.000 0.997 98 F CB 2.277 41.257 39.000 -0.035 0.000 1.130 98 F HN 0.296 nan 8.300 nan 0.000 0.454 99 T N 2.662 117.221 114.554 0.008 0.000 3.198 99 T HA 0.209 4.557 4.350 -0.003 0.000 0.352 99 T C -0.376 174.314 174.700 -0.017 0.000 1.197 99 T CA -0.464 61.555 62.100 -0.136 0.000 1.427 99 T CB 0.266 68.905 68.868 -0.380 0.000 0.983 99 T HN 0.758 nan 8.240 nan 0.000 0.560 100 D N 1.232 121.649 120.400 0.028 0.000 2.802 100 D HA -0.128 4.510 4.640 -0.003 0.000 0.191 100 D C 0.502 176.867 176.300 0.109 0.000 0.962 100 D CA 2.166 56.197 54.000 0.052 0.000 1.004 100 D CB -1.074 39.750 40.800 0.041 0.000 1.055 100 D HN 1.257 nan 8.370 nan 0.000 0.451 107 L N 2.014 123.172 121.223 -0.107 0.000 2.275 107 L HA 0.716 5.055 4.340 -0.003 0.000 0.288 107 L C 0.244 177.114 176.870 -0.001 0.000 1.046 107 L CA -0.239 54.570 54.840 -0.053 0.000 0.805 107 L CB 1.734 43.750 42.059 -0.071 0.000 1.193 107 L HN 0.668 nan 8.230 nan 0.000 0.426 108 S N 1.245 116.981 115.700 0.060 0.000 2.540 108 S HA 0.881 5.349 4.470 -0.003 0.000 0.275 108 S C -0.017 174.571 174.600 -0.020 0.000 1.123 108 S CA -0.135 58.067 58.200 0.004 0.000 0.907 108 S CB 2.102 65.263 63.200 -0.065 0.000 1.081 108 S HN 1.082 nan 8.310 nan 0.000 0.476 109 G N 1.307 110.026 108.800 -0.134 0.000 2.685 109 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.387 109 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.387 109 G C -0.932 173.702 174.900 -0.443 0.000 1.324 109 G CA -0.438 44.498 45.100 -0.275 0.000 0.878 109 G HN 0.950 nan 8.290 nan 0.000 0.527 110 I N 1.017 121.308 120.570 -0.465 0.000 2.331 110 I HA 0.711 4.879 4.170 -0.003 0.000 0.292 110 I C -0.203 175.620 176.117 -0.490 0.000 0.998 110 I CA -0.888 60.204 61.300 -0.347 0.000 1.267 110 I CB 0.537 38.457 38.000 -0.133 0.000 1.386 110 I HN 0.639 nan 8.210 nan 0.000 0.476 111 H N 5.829 124.899 119.070 0.000 0.000 2.771 111 H HA 0.472 5.027 4.556 -0.003 0.000 0.361 111 H C -2.426 172.907 175.328 0.008 0.000 1.108 111 H CA -1.659 54.381 56.048 -0.014 0.000 1.201 111 H CB 1.429 31.159 29.762 -0.052 0.000 1.681 111 H HN 0.455 nan 8.280 nan 0.000 0.534 112 P HA -0.146 nan 4.420 nan 0.000 0.269 112 P C 0.785 178.164 177.300 0.132 0.000 1.215 112 P CA -0.381 62.798 63.100 0.132 0.000 0.780 112 P CB 0.897 32.660 31.700 0.105 0.000 0.898 113 W N 3.273 124.603 121.300 0.050 0.000 2.277 113 W HA -0.367 4.291 4.660 -0.003 0.000 0.327 113 W C 1.521 178.062 176.519 0.037 0.000 1.284 113 W CA 2.410 59.781 57.345 0.043 0.000 1.277 113 W CB -1.036 28.445 29.460 0.036 0.000 1.141 113 W HN 0.452 nan 8.180 nan 0.000 0.482 114 A N 0.585 123.326 122.820 -0.132 0.000 1.869 114 A HA -0.347 3.971 4.320 -0.003 0.000 0.218 114 A C 1.953 179.350 177.584 -0.311 0.000 1.203 114 A CA 2.600 54.498 52.037 -0.231 0.000 0.638 114 A CB -1.456 17.548 19.000 0.008 0.000 0.831 114 A HN 0.565 nan 8.150 nan 0.000 0.450 115 E N -0.907 119.181 120.200 -0.188 0.000 2.038 115 E HA -0.228 4.120 4.350 -0.003 0.000 0.195 115 E C 1.906 178.314 176.600 -0.319 0.000 1.000 115 E CA 1.419 57.693 56.400 -0.209 0.000 0.803 115 E CB -0.262 29.363 29.700 -0.125 0.000 0.750 115 E HN 0.424 nan 8.360 nan 0.000 0.448 116 L N 0.611 121.648 121.223 -0.311 0.000 2.013 116 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 116 L C 2.308 178.920 176.870 -0.429 0.000 1.073 116 L CA 1.613 56.256 54.840 -0.328 0.000 0.753 116 L CB -0.758 41.148 42.059 -0.254 0.000 0.890 116 L HN 0.315 nan 8.230 nan 0.000 0.432 117 L N -1.012 119.825 121.223 -0.644 0.000 2.012 117 L HA -0.230 4.109 4.340 -0.003 0.000 0.210 117 L C 2.382 179.110 176.870 -0.238 0.000 1.073 117 L CA 2.574 57.107 54.840 -0.510 0.000 0.748 117 L CB -1.243 40.422 42.059 -0.657 0.000 0.891 117 L HN 0.379 nan 8.230 nan 0.000 0.431 118 T N 0.211 114.628 114.554 -0.228 0.000 2.788 118 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 118 T C 1.180 175.793 174.700 -0.146 0.000 1.044 118 T CA 0.771 62.788 62.100 -0.138 0.000 1.139 118 T CB -0.352 68.436 68.868 -0.135 0.000 0.867 118 T HN 0.163 nan 8.240 nan 0.000 0.454 122 S N 0.575 116.266 115.700 -0.015 0.000 2.387 122 S HA 0.061 4.529 4.470 -0.003 0.000 0.226 122 S C 1.772 176.358 174.600 -0.024 0.000 1.026 122 S CA 1.079 59.268 58.200 -0.019 0.000 0.972 122 S CB -0.045 63.125 63.200 -0.050 0.000 0.814 122 S HN 0.360 nan 8.310 nan 0.000 0.477 123 I N 1.102 121.633 120.570 -0.065 0.000 2.226 123 I HA -0.115 4.053 4.170 -0.003 0.000 0.245 123 I C 2.264 178.366 176.117 -0.025 0.000 1.100 123 I CA 0.945 62.201 61.300 -0.073 0.000 1.374 123 I CB -0.445 37.475 38.000 -0.133 0.000 1.057 123 I HN 0.207 nan 8.210 nan 0.000 0.413 124 V N 0.339 120.260 119.914 0.012 0.000 2.307 124 V HA -0.173 3.945 4.120 -0.003 0.000 0.245 124 V C 0.927 177.122 176.094 0.169 0.000 1.045 124 V CA 1.466 63.848 62.300 0.137 0.000 1.024 124 V CB -0.623 31.377 31.823 0.296 0.000 0.651 124 V HN 0.352 nan 8.190 nan 0.000 0.449 125 D N 0.000 120.487 120.400 0.145 0.000 6.856 125 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 125 D CA 0.000 54.069 54.000 0.115 0.000 0.868 125 D CB 0.000 40.864 40.800 0.107 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683