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 3c5t_1_A DATA FIRST_RESID 28 DATA SEQUENCE ATVSLWETVQ KWREYRRQcQ RSLTEDPPPA TDLFcNRTFD EYAcWPDGEP DATA SEQUENCE GSFVNVScPW YLPWASSVPQ GHVYRFcTAE GLWLQKDNSS LPWRDLSEcE DATA SEQUENCE ESKR 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.620 177.584 0.059 0.000 1.274 28 A CA 0.000 52.072 52.037 0.058 0.000 0.836 28 A CB 0.000 19.027 19.000 0.045 0.000 0.831 29 T N 0.239 114.830 114.554 0.061 0.000 2.832 29 T HA 0.583 4.933 4.350 -0.000 0.000 0.296 29 T C -0.238 174.507 174.700 0.075 0.000 0.968 29 T CA -0.247 61.892 62.100 0.063 0.000 1.107 29 T CB 1.407 70.313 68.868 0.064 0.000 0.916 29 T HN 0.622 nan 8.240 nan 0.000 0.517 30 V N 3.483 123.441 119.914 0.074 0.000 2.370 30 V HA 0.651 4.771 4.120 -0.000 0.000 0.279 30 V C 0.250 176.397 176.094 0.087 0.000 1.029 30 V CA -0.447 61.902 62.300 0.082 0.000 0.870 30 V CB 1.182 33.050 31.823 0.075 0.000 0.984 30 V HN 1.106 nan 8.190 nan 0.000 0.451 31 S N 4.161 119.921 115.700 0.100 0.000 2.653 31 S HA 0.314 4.784 4.470 -0.000 0.000 0.268 31 S C 0.139 174.818 174.600 0.131 0.000 1.153 31 S CA -0.544 57.732 58.200 0.127 0.000 1.036 31 S CB 1.307 64.599 63.200 0.152 0.000 1.103 31 S HN 0.623 nan 8.310 nan 0.000 0.466 32 L N 6.645 127.949 121.223 0.136 0.000 2.046 32 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 32 L C 1.949 178.902 176.870 0.138 0.000 1.077 32 L CA 2.058 56.966 54.840 0.114 0.000 0.747 32 L CB -0.571 41.552 42.059 0.106 0.000 0.896 32 L HN 0.917 nan 8.230 nan 0.000 0.432 33 W N 0.993 122.308 121.300 0.025 0.000 2.332 33 W HA -0.254 4.406 4.660 -0.000 0.000 0.321 33 W C 2.153 178.697 176.519 0.043 0.000 1.219 33 W CA 2.301 59.664 57.345 0.030 0.000 1.277 33 W CB -0.245 29.232 29.460 0.028 0.000 1.161 33 W HN 0.324 nan 8.180 nan 0.000 0.476 34 E N -0.492 119.802 120.200 0.156 0.000 2.085 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 34 E C 2.030 178.626 176.600 -0.006 0.000 0.994 34 E CA 2.287 58.723 56.400 0.059 0.000 0.801 34 E CB -0.519 29.262 29.700 0.135 0.000 0.743 34 E HN 0.202 nan 8.360 nan 0.000 0.453 35 T N 0.795 115.357 114.554 0.013 0.000 2.777 35 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 35 T C 2.139 176.811 174.700 -0.047 0.000 1.040 35 T CA 0.930 63.033 62.100 0.004 0.000 1.141 35 T CB -0.177 68.697 68.868 0.011 0.000 0.868 35 T HN -0.025 nan 8.240 nan 0.000 0.444 36 V N 1.770 121.621 119.914 -0.105 0.000 2.332 36 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 36 V C 2.799 178.821 176.094 -0.119 0.000 1.055 36 V CA 1.523 63.751 62.300 -0.120 0.000 1.038 36 V CB -0.575 31.135 31.823 -0.188 0.000 0.651 36 V HN 0.430 nan 8.190 nan 0.000 0.450 37 Q N -0.007 119.631 119.800 -0.270 0.000 2.124 37 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 37 Q C 2.308 178.257 176.000 -0.084 0.000 0.977 37 Q CA 1.432 57.091 55.803 -0.239 0.000 0.850 37 Q CB -0.298 28.243 28.738 -0.329 0.000 0.901 37 Q HN 0.639 nan 8.270 nan 0.000 0.429 38 K N -0.488 119.903 120.400 -0.015 0.000 2.057 38 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 38 K C 1.820 178.302 176.600 -0.197 0.000 1.049 38 K CA 1.261 57.580 56.287 0.054 0.000 0.931 38 K CB -0.321 32.285 32.500 0.177 0.000 0.714 38 K HN 0.205 nan 8.250 nan 0.000 0.440 39 W N 2.446 123.468 121.300 -0.465 0.000 2.335 39 W HA -0.170 4.490 4.660 -0.000 0.000 0.311 39 W C 1.830 178.090 176.519 -0.432 0.000 1.213 39 W CA 1.422 58.280 57.345 -0.810 0.000 1.274 39 W CB -0.090 28.841 29.460 -0.881 0.000 1.148 39 W HN -0.108 nan 8.180 nan 0.000 0.498 40 R N -0.207 120.070 120.500 -0.372 0.000 2.096 40 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 40 R C 2.043 178.088 176.300 -0.426 0.000 1.127 40 R CA 1.732 57.515 56.100 -0.529 0.000 0.968 40 R CB -0.649 29.514 30.300 -0.229 0.000 0.861 40 R HN 0.118 nan 8.270 nan 0.000 0.440 41 E N 0.418 120.485 120.200 -0.221 0.000 2.077 41 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 41 E C 1.636 178.194 176.600 -0.071 0.000 0.989 41 E CA 1.320 57.686 56.400 -0.057 0.000 0.800 41 E CB -0.361 29.463 29.700 0.207 0.000 0.746 41 E HN 0.385 nan 8.360 nan 0.000 0.452 42 Y N 0.937 121.002 120.300 -0.392 0.000 2.165 42 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 42 Y C 2.492 178.009 175.900 -0.637 0.000 1.155 42 Y CA 2.365 60.166 58.100 -0.498 0.000 1.164 42 Y CB -0.117 37.844 38.460 -0.831 0.000 0.978 42 Y HN 0.004 nan 8.280 nan 0.000 0.513 43 R N 0.406 120.477 120.500 -0.714 0.000 2.081 43 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 43 R C 2.557 178.430 176.300 -0.712 0.000 1.131 43 R CA 1.708 57.173 56.100 -1.058 0.000 0.960 43 R CB -0.381 29.202 30.300 -1.195 0.000 0.856 43 R HN 0.336 nan 8.270 nan 0.000 0.436 44 R N 0.423 120.633 120.500 -0.483 0.000 2.070 44 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 44 R C 2.333 178.465 176.300 -0.280 0.000 1.137 44 R CA 2.142 58.055 56.100 -0.312 0.000 0.945 44 R CB -0.155 30.016 30.300 -0.214 0.000 0.845 44 R HN 0.414 nan 8.270 nan 0.000 0.430 45 Q N -0.372 119.267 119.800 -0.269 0.000 2.096 45 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 45 Q C 2.462 178.271 176.000 -0.317 0.000 0.982 45 Q CA 1.613 57.273 55.803 -0.239 0.000 0.850 45 Q CB -0.341 28.297 28.738 -0.166 0.000 0.901 45 Q HN 0.474 nan 8.270 nan 0.000 0.422 46 c N 0.964 119.267 118.600 -0.495 0.000 2.432 46 c HA -0.172 4.397 4.570 -0.000 0.000 0.277 46 c C 2.558 176.459 174.090 -0.315 0.000 1.249 46 c CA 1.125 57.161 56.329 -0.488 0.000 1.725 46 c CB -0.695 41.350 42.510 -0.776 0.000 2.028 46 c HN 0.508 nan 8.230 nan 0.000 0.477 47 Q N -0.350 119.254 119.800 -0.327 0.000 2.124 47 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 47 Q C 2.389 178.311 176.000 -0.131 0.000 0.977 47 Q CA 1.782 57.471 55.803 -0.190 0.000 0.850 47 Q CB -0.220 28.407 28.738 -0.185 0.000 0.901 47 Q HN 0.560 nan 8.270 nan 0.000 0.429 48 R N 0.379 120.791 120.500 -0.148 0.000 2.073 48 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 48 R C 2.172 178.420 176.300 -0.087 0.000 1.134 48 R CA 2.051 58.088 56.100 -0.106 0.000 0.952 48 R CB -0.592 29.642 30.300 -0.109 0.000 0.850 48 R HN 0.070 nan 8.270 nan 0.000 0.433 49 S N 0.544 116.181 115.700 -0.105 0.000 2.359 49 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 49 S C 1.858 176.434 174.600 -0.041 0.000 1.035 49 S CA 1.522 59.676 58.200 -0.076 0.000 1.018 49 S CB -0.354 62.789 63.200 -0.096 0.000 0.876 49 S HN 0.283 nan 8.310 nan 0.000 0.448 50 L N 0.889 122.090 121.223 -0.037 0.000 2.083 50 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 50 L C 2.641 179.516 176.870 0.007 0.000 1.083 50 L CA 1.276 56.122 54.840 0.010 0.000 0.752 50 L CB -1.194 40.882 42.059 0.029 0.000 0.899 50 L HN 0.338 nan 8.230 nan 0.000 0.433 51 T N -0.927 113.618 114.554 -0.015 0.000 2.809 51 T HA -0.110 4.239 4.350 -0.000 0.000 0.260 51 T C 1.650 176.342 174.700 -0.014 0.000 1.039 51 T CA 1.177 63.271 62.100 -0.011 0.000 1.141 51 T CB -0.038 68.817 68.868 -0.022 0.000 0.869 51 T HN 0.401 nan 8.240 nan 0.000 0.437 52 E N 0.616 120.801 120.200 -0.025 0.000 2.415 52 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 52 E C -0.263 176.321 176.600 -0.027 0.000 1.007 52 E CA -0.113 56.271 56.400 -0.026 0.000 0.890 52 E CB 0.186 29.866 29.700 -0.034 0.000 0.891 52 E HN 0.376 nan 8.360 nan 0.000 0.496 53 D N 3.067 123.451 120.400 -0.026 0.000 2.458 53 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 53 D C -2.188 174.090 176.300 -0.037 0.000 1.146 53 D CA -1.106 52.877 54.000 -0.029 0.000 0.877 53 D CB 0.447 41.233 40.800 -0.023 0.000 1.176 53 D HN -0.073 nan 8.370 nan 0.000 0.461 54 P HA 0.119 nan 4.420 nan 0.000 0.268 54 P C -2.382 174.863 177.300 -0.091 0.000 1.208 54 P CA -0.785 62.283 63.100 -0.054 0.000 0.777 54 P CB -0.230 31.441 31.700 -0.049 0.000 0.875 55 P HA 0.204 nan 4.420 nan 0.000 0.270 55 P C -2.280 174.853 177.300 -0.279 0.000 1.223 55 P CA -0.896 62.088 63.100 -0.193 0.000 0.785 55 P CB -0.958 30.673 31.700 -0.115 0.000 0.923 56 P HA 0.148 nan 4.420 nan 0.000 0.274 56 P C -0.468 176.687 177.300 -0.241 0.000 1.260 56 P CA -0.395 62.435 63.100 -0.450 0.000 0.793 56 P CB 0.179 31.392 31.700 -0.812 0.000 1.048 57 A N 0.356 123.097 122.820 -0.130 0.000 3.004 57 A HA 0.313 4.633 4.320 -0.000 0.000 0.252 57 A C -0.058 177.526 177.584 0.000 0.000 1.802 57 A CA 0.339 52.345 52.037 -0.051 0.000 1.424 57 A CB -1.861 17.122 19.000 -0.027 0.000 1.005 57 A HN 0.576 nan 8.150 nan 0.000 0.631 58 T N 0.050 114.621 114.554 0.029 0.000 0.541 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.774 58 T C -0.013 174.793 174.700 0.176 0.000 0.992 58 T CA 1.194 63.370 62.100 0.127 0.000 4.077 58 T CB -0.368 68.537 68.868 0.063 0.000 2.303 58 T HN 0.898 nan 8.240 nan 0.000 0.398 59 D N -0.343 120.169 120.400 0.187 0.000 2.500 59 D HA 0.381 5.020 4.640 -0.000 0.000 0.217 59 D C 0.066 176.408 176.300 0.069 0.000 1.159 59 D CA -0.371 53.789 54.000 0.268 0.000 0.828 59 D CB 0.332 41.203 40.800 0.120 0.000 1.039 59 D HN 0.349 nan 8.370 nan 0.000 0.512 60 L N 1.879 123.144 121.223 0.069 0.000 2.265 60 L HA 0.579 4.918 4.340 -0.000 0.000 0.289 60 L C -1.456 175.421 176.870 0.010 0.000 1.033 60 L CA -0.649 54.118 54.840 -0.123 0.000 0.814 60 L CB 0.111 42.122 42.059 -0.080 0.000 1.203 60 L HN 0.102 nan 8.230 nan 0.000 0.423 61 F N 2.086 121.948 119.950 -0.146 0.000 2.708 61 F HA 0.465 4.992 4.527 0.000 0.000 0.309 61 F C -0.839 174.786 175.800 -0.292 0.000 1.120 61 F CA -1.458 56.425 58.000 -0.196 0.000 0.978 61 F CB -0.096 38.833 39.000 -0.119 0.000 1.283 61 F HN 0.201 nan 8.300 nan 0.000 0.439 62 c N 2.167 120.544 118.600 -0.373 0.000 2.601 62 c HA 0.338 4.908 4.570 -0.000 0.000 0.409 62 c C 0.440 174.411 174.090 -0.198 0.000 1.293 62 c CA -0.375 55.501 56.329 -0.755 0.000 2.101 62 c CB -0.219 41.087 42.510 -2.006 0.000 2.639 62 c HN 0.834 nan 8.230 nan 0.000 0.592 63 N N 1.788 120.511 118.700 0.039 0.000 2.514 63 N HA 0.282 5.022 4.740 -0.000 0.000 0.277 63 N C 0.179 176.037 175.510 0.580 0.000 1.126 63 N CA -0.446 52.826 53.050 0.369 0.000 0.978 63 N CB 0.619 39.270 38.487 0.274 0.000 1.106 63 N HN 0.649 nan 8.380 nan 0.000 0.461 64 R N 0.499 121.281 120.500 0.471 0.000 2.740 64 R HA 0.141 4.481 4.340 -0.000 0.000 0.263 64 R C -0.222 176.313 176.300 0.391 0.000 0.997 64 R CA -0.048 56.313 56.100 0.436 0.000 1.108 64 R CB 0.233 30.696 30.300 0.272 0.000 0.969 64 R HN 0.416 nan 8.270 nan 0.000 0.431 65 T N 0.768 115.552 114.554 0.384 0.000 2.770 65 T HA 0.358 4.708 4.350 -0.000 0.000 0.323 65 T C -2.168 172.778 174.700 0.411 0.000 1.683 65 T CA -0.787 61.514 62.100 0.336 0.000 1.024 65 T CB 0.966 69.998 68.868 0.274 0.000 1.557 65 T HN 0.457 nan 8.240 nan 0.000 0.494 66 F N 3.803 123.862 119.950 0.182 0.000 2.402 66 F HA 0.488 5.015 4.527 0.001 0.000 0.355 66 F C 0.596 176.522 175.800 0.209 0.000 1.123 66 F CA -1.681 56.422 58.000 0.171 0.000 1.021 66 F CB 1.398 40.449 39.000 0.085 0.000 1.160 66 F HN 0.651 nan 8.300 nan 0.000 0.451 67 D N 2.874 123.202 120.400 -0.119 0.000 2.342 67 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 67 D C 0.373 176.461 176.300 -0.354 0.000 1.101 67 D CA 0.416 54.340 54.000 -0.126 0.000 0.837 67 D CB -0.042 40.812 40.800 0.090 0.000 0.938 67 D HN 0.591 nan 8.370 nan 0.000 0.508 68 E N -1.781 117.769 120.200 -1.084 0.000 4.174 68 E HA -0.316 4.034 4.350 -0.000 0.000 0.374 68 E C 0.397 176.893 176.600 -0.174 0.000 0.582 68 E CA 1.417 57.346 56.400 -0.786 0.000 1.359 68 E CB -2.011 27.587 29.700 -0.170 0.000 1.820 68 E HN 0.556 nan 8.360 nan 0.000 0.388 69 Y N 0.460 120.636 120.300 -0.207 0.000 2.472 69 Y HA 0.546 5.097 4.550 0.001 0.000 0.288 69 Y C 0.673 176.647 175.900 0.123 0.000 1.154 69 Y CA 1.152 59.287 58.100 0.058 0.000 1.238 69 Y CB 0.581 39.046 38.460 0.009 0.000 1.287 69 Y HN 0.133 nan 8.280 nan 0.000 0.524 70 A N -0.693 122.181 122.820 0.091 0.000 2.413 70 A HA 0.534 4.853 4.320 -0.000 0.000 0.307 70 A C -1.528 176.144 177.584 0.146 0.000 1.087 70 A CA -0.526 51.496 52.037 -0.026 0.000 0.750 70 A CB 0.688 19.470 19.000 -0.363 0.000 1.296 70 A HN 0.299 nan 8.150 nan 0.000 0.423 71 c N 2.232 120.906 118.600 0.124 0.000 2.303 71 c HA 0.620 5.190 4.570 -0.000 0.000 0.341 71 c C -0.818 173.068 174.090 -0.340 0.000 1.244 71 c CA -0.539 55.800 56.329 0.018 0.000 1.765 71 c CB -1.699 40.728 42.510 -0.138 0.000 2.379 71 c HN 0.614 nan 8.230 nan 0.000 0.530 72 W N 8.017 129.397 121.300 0.133 0.000 2.433 72 W HA 0.434 5.094 4.660 0.001 0.000 0.315 72 W C -1.783 174.835 176.519 0.165 0.000 1.087 72 W CA -2.190 55.211 57.345 0.093 0.000 1.205 72 W CB 0.515 29.930 29.460 -0.074 0.000 1.288 72 W HN 0.552 nan 8.180 nan 0.000 0.504 73 P HA 0.084 nan 4.420 nan 0.000 0.279 73 P C -0.334 177.228 177.300 0.437 0.000 1.282 73 P CA -0.271 63.012 63.100 0.306 0.000 0.788 73 P CB 0.945 32.778 31.700 0.222 0.000 1.139 74 D N -0.785 119.786 120.400 0.285 0.000 2.414 74 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 74 D C 0.732 177.181 176.300 0.249 0.000 1.129 74 D CA 0.733 54.895 54.000 0.270 0.000 0.885 74 D CB 0.351 41.168 40.800 0.027 0.000 1.198 74 D HN 0.400 nan 8.370 nan 0.000 0.437 75 G N 0.756 109.623 108.800 0.111 0.000 2.367 75 G HA2 0.327 4.287 3.960 -0.000 0.000 0.314 75 G HA3 0.327 4.287 3.960 -0.000 0.000 0.314 75 G C -0.278 174.580 174.900 -0.071 0.000 1.130 75 G CA -0.558 44.531 45.100 -0.018 0.000 0.864 75 G HN 0.423 nan 8.290 nan 0.000 0.486 76 E N 2.338 122.520 120.200 -0.031 0.000 2.316 76 E HA 0.274 4.624 4.350 -0.000 0.000 0.275 76 E C -2.173 174.333 176.600 -0.156 0.000 1.029 76 E CA -1.431 54.939 56.400 -0.050 0.000 0.871 76 E CB 0.772 30.468 29.700 -0.006 0.000 1.022 76 E HN 0.111 nan 8.360 nan 0.000 0.418 77 P HA 0.050 nan 4.420 nan 0.000 0.264 77 P C 0.027 177.205 177.300 -0.204 0.000 1.183 77 P CA 1.058 64.030 63.100 -0.214 0.000 0.763 77 P CB 0.678 32.294 31.700 -0.140 0.000 0.807 78 G N 1.251 109.866 108.800 -0.309 0.000 2.198 78 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.257 78 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.257 78 G C 0.130 174.889 174.900 -0.236 0.000 1.042 78 G CA -0.024 44.954 45.100 -0.203 0.000 0.791 78 G HN 0.595 nan 8.290 nan 0.000 0.502 79 S N -1.190 114.176 115.700 -0.557 0.000 2.548 79 S HA 0.754 5.224 4.470 -0.000 0.000 0.286 79 S C -0.285 174.108 174.600 -0.344 0.000 1.098 79 S CA -0.691 57.376 58.200 -0.223 0.000 0.930 79 S CB 1.116 64.290 63.200 -0.044 0.000 1.070 79 S HN 0.321 nan 8.310 nan 0.000 0.480 80 F N 1.617 121.735 119.950 0.279 0.000 2.471 80 F HA 0.356 4.882 4.527 -0.001 0.000 0.353 80 F C 0.335 176.365 175.800 0.383 0.000 1.113 80 F CA -0.159 58.112 58.000 0.452 0.000 1.262 80 F CB 0.617 39.892 39.000 0.458 0.000 1.146 80 F HN 0.109 nan 8.300 nan 0.000 0.578 81 V N 4.379 124.692 119.914 0.665 0.000 2.409 81 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 81 V C -0.549 175.955 176.094 0.683 0.000 1.020 81 V CA -0.984 61.680 62.300 0.606 0.000 0.848 81 V CB 1.520 33.752 31.823 0.681 0.000 0.990 81 V HN 0.765 nan 8.190 nan 0.000 0.430 82 N N 4.719 123.707 118.700 0.481 0.000 2.372 82 N HA 0.654 5.394 4.740 -0.000 0.000 0.291 82 N C -0.814 174.818 175.510 0.203 0.000 1.024 82 N CA -0.483 52.727 53.050 0.266 0.000 0.873 82 N CB 2.585 41.090 38.487 0.030 0.000 1.206 82 N HN 0.495 nan 8.380 nan 0.000 0.486 83 V N -1.163 118.791 119.914 0.067 0.000 2.864 83 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 83 V C 0.295 176.361 176.094 -0.047 0.000 1.073 83 V CA -0.892 61.391 62.300 -0.029 0.000 0.956 83 V CB 1.370 32.977 31.823 -0.359 0.000 1.023 83 V HN 0.661 nan 8.190 nan 0.000 0.435 84 S N 0.963 116.607 115.700 -0.092 0.000 2.573 84 S HA 0.180 4.650 4.470 -0.000 0.000 0.277 84 S C 0.359 174.812 174.600 -0.244 0.000 1.346 84 S CA -0.258 57.785 58.200 -0.262 0.000 1.034 84 S CB 0.286 63.395 63.200 -0.150 0.000 0.879 84 S HN 1.011 nan 8.310 nan 0.000 0.528 85 c N 4.253 122.694 118.600 -0.264 0.000 2.563 85 c HA 0.121 4.691 4.570 -0.000 0.000 0.411 85 c C -1.835 172.040 174.090 -0.358 0.000 1.386 85 c CA -0.973 55.203 56.329 -0.256 0.000 1.703 85 c CB -1.070 41.336 42.510 -0.172 0.000 2.596 85 c HN 0.588 nan 8.230 nan 0.000 0.605 86 P HA -0.053 nan 4.420 nan 0.000 0.261 86 P C 0.933 177.709 177.300 -0.874 0.000 1.183 86 P CA 0.316 62.821 63.100 -0.992 0.000 0.761 86 P CB 0.170 30.784 31.700 -1.810 0.000 0.785 87 W N 4.174 125.231 121.300 -0.404 0.000 2.611 87 W HA -0.156 4.504 4.660 0.001 0.000 0.251 87 W C 0.779 177.124 176.519 -0.289 0.000 1.265 87 W CA 0.259 57.446 57.345 -0.264 0.000 1.295 87 W CB -1.383 28.037 29.460 -0.067 0.000 1.129 87 W HN 0.440 nan 8.180 nan 0.000 0.630 88 Y N 0.819 120.760 120.300 -0.599 0.000 2.561 88 Y HA 0.316 4.866 4.550 -0.001 0.000 0.291 88 Y C 1.157 176.827 175.900 -0.384 0.000 1.141 88 Y CA -0.667 57.157 58.100 -0.461 0.000 1.303 88 Y CB -1.413 36.656 38.460 -0.651 0.000 1.015 88 Y HN -0.258 nan 8.280 nan 0.000 0.547 89 L N 3.005 123.695 121.223 -0.888 0.000 2.540 89 L HA 0.015 4.355 4.340 -0.000 0.000 0.276 89 L C -1.225 175.195 176.870 -0.750 0.000 1.212 89 L CA -1.170 53.078 54.840 -0.986 0.000 0.893 89 L CB 0.338 41.607 42.059 -1.317 0.000 1.138 89 L HN 0.026 nan 8.230 nan 0.000 0.491 90 P HA -0.172 nan 4.420 nan 0.000 0.217 90 P C 0.577 177.824 177.300 -0.088 0.000 1.148 90 P CA 1.419 64.386 63.100 -0.222 0.000 0.828 90 P CB 0.042 31.748 31.700 0.010 0.000 0.783 91 W N -2.681 118.615 121.300 -0.008 0.000 3.223 91 W HA 0.693 5.352 4.660 -0.001 0.000 0.389 91 W C 1.435 177.940 176.519 -0.023 0.000 1.118 91 W CA -0.045 57.295 57.345 -0.009 0.000 1.902 91 W CB -1.379 28.076 29.460 -0.009 0.000 1.094 91 W HN -0.193 nan 8.180 nan 0.000 0.666 92 A N 1.469 124.154 122.820 -0.226 0.000 1.948 92 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 92 A C 2.308 179.888 177.584 -0.008 0.000 1.177 92 A CA 2.778 54.724 52.037 -0.151 0.000 0.636 92 A CB -1.205 17.690 19.000 -0.174 0.000 0.815 92 A HN 0.467 nan 8.150 nan 0.000 0.449 93 S N -0.995 114.719 115.700 0.022 0.000 2.507 93 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 93 S C 1.685 176.318 174.600 0.056 0.000 0.988 93 S CA 1.358 59.578 58.200 0.034 0.000 0.944 93 S CB -0.400 62.821 63.200 0.034 0.000 0.762 93 S HN 0.402 nan 8.310 nan 0.000 0.526 94 S N 0.868 116.628 115.700 0.100 0.000 2.496 94 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 94 S C 0.955 175.610 174.600 0.093 0.000 0.996 94 S CA 0.614 58.877 58.200 0.105 0.000 0.927 94 S CB 0.258 63.549 63.200 0.150 0.000 0.774 94 S HN 0.739 nan 8.310 nan 0.000 0.524 95 V N -0.506 119.464 119.914 0.093 0.000 2.727 95 V HA 0.380 4.500 4.120 -0.000 0.000 0.336 95 V C -2.110 173.987 176.094 0.005 0.000 1.228 95 V CA -1.307 61.032 62.300 0.065 0.000 1.270 95 V CB 0.298 32.188 31.823 0.111 0.000 1.486 95 V HN 0.036 nan 8.190 nan 0.000 0.638 96 P HA -0.060 nan 4.420 nan 0.000 0.222 96 P C 0.896 178.165 177.300 -0.052 0.000 1.147 96 P CA 1.269 64.355 63.100 -0.023 0.000 0.790 96 P CB 0.348 32.045 31.700 -0.004 0.000 0.780 97 Q N -0.364 119.417 119.800 -0.031 0.000 2.198 97 Q HA 0.266 4.606 4.340 -0.000 0.000 0.209 97 Q C 1.052 177.000 176.000 -0.086 0.000 0.848 97 Q CA -0.055 55.731 55.803 -0.028 0.000 0.974 97 Q CB 0.483 29.257 28.738 0.060 0.000 1.115 97 Q HN 0.142 nan 8.270 nan 0.000 0.494 98 G N 0.050 108.769 108.800 -0.135 0.000 2.507 98 G HA2 0.385 4.344 3.960 -0.000 0.000 0.271 98 G HA3 0.385 4.344 3.960 -0.000 0.000 0.271 98 G C -0.978 173.685 174.900 -0.394 0.000 1.189 98 G CA -0.091 44.952 45.100 -0.095 0.000 0.859 98 G HN 0.195 nan 8.290 nan 0.000 0.542 99 H N -1.822 117.200 119.070 -0.081 0.000 2.930 99 H HA 0.491 5.047 4.556 -0.000 0.000 0.371 99 H C -0.553 174.537 175.328 -0.396 0.000 1.169 99 H CA -0.629 55.255 56.048 -0.274 0.000 1.157 99 H CB 2.281 31.779 29.762 -0.439 0.000 1.789 99 H HN 0.477 nan 8.280 nan 0.000 0.547 100 V N 2.702 122.481 119.914 -0.224 0.000 2.713 100 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 100 V C -1.396 174.644 176.094 -0.091 0.000 1.052 100 V CA -0.325 61.917 62.300 -0.096 0.000 0.967 100 V CB 0.870 32.785 31.823 0.154 0.000 1.019 100 V HN 0.700 nan 8.190 nan 0.000 0.459 101 Y N 4.424 124.972 120.300 0.413 0.000 2.499 101 Y HA 0.745 5.294 4.550 -0.001 0.000 0.347 101 Y C 0.353 176.329 175.900 0.126 0.000 0.987 101 Y CA -0.752 57.612 58.100 0.440 0.000 1.044 101 Y CB 2.044 40.765 38.460 0.435 0.000 1.245 101 Y HN 0.551 nan 8.280 nan 0.000 0.461 102 R N 0.928 121.618 120.500 0.317 0.000 2.930 102 R HA 0.593 4.933 4.340 -0.000 0.000 0.257 102 R C -1.958 174.801 176.300 0.765 0.000 1.107 102 R CA -1.155 55.035 56.100 0.150 0.000 0.999 102 R CB 2.174 32.019 30.300 -0.758 0.000 1.209 102 R HN 0.611 nan 8.270 nan 0.000 0.486 103 F N 0.588 120.885 119.950 0.578 0.000 2.493 103 F HA 0.365 4.892 4.527 -0.000 0.000 0.329 103 F C -0.757 175.197 175.800 0.257 0.000 1.126 103 F CA -0.972 57.142 58.000 0.191 0.000 0.937 103 F CB 1.269 40.093 39.000 -0.294 0.000 1.146 103 F HN 0.411 nan 8.300 nan 0.000 0.442 104 c N 7.163 125.347 118.600 -0.693 0.000 2.246 104 c HA 0.545 5.115 4.570 -0.000 0.000 0.329 104 c C 0.638 174.206 174.090 -0.870 0.000 1.221 104 c CA -0.162 55.755 56.329 -0.687 0.000 1.697 104 c CB -1.278 40.827 42.510 -0.674 0.000 2.312 104 c HN 0.963 nan 8.230 nan 0.000 0.509 105 T N 3.159 117.467 114.554 -0.410 0.000 2.802 105 T HA 0.344 4.694 4.350 -0.000 0.000 0.305 105 T C 1.308 175.893 174.700 -0.192 0.000 1.053 105 T CA 0.123 62.127 62.100 -0.160 0.000 1.058 105 T CB 1.023 69.893 68.868 0.004 0.000 0.988 105 T HN 0.963 nan 8.240 nan 0.000 0.539 106 A N 0.363 123.134 122.820 -0.082 0.000 2.070 106 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 106 A C 1.998 179.522 177.584 -0.100 0.000 1.159 106 A CA 1.331 53.317 52.037 -0.084 0.000 0.656 106 A CB -0.900 18.082 19.000 -0.030 0.000 0.800 106 A HN 0.918 nan 8.150 nan 0.000 0.453 107 E N -1.245 118.894 120.200 -0.101 0.000 2.502 107 E HA 0.287 4.636 4.350 -0.000 0.000 0.194 107 E C 1.168 177.670 176.600 -0.162 0.000 1.062 107 E CA 0.648 56.983 56.400 -0.108 0.000 0.867 107 E CB -0.163 29.488 29.700 -0.082 0.000 0.888 107 E HN 0.702 nan 8.360 nan 0.000 0.510 108 G N 0.518 109.188 108.800 -0.217 0.000 2.147 108 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 108 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 108 G C -0.140 174.552 174.900 -0.346 0.000 1.005 108 G CA 0.240 45.159 45.100 -0.303 0.000 0.713 108 G HN 0.191 nan 8.290 nan 0.000 0.515 109 L N -1.412 119.642 121.223 -0.281 0.000 2.342 109 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 109 L C 0.477 177.212 176.870 -0.225 0.000 1.008 109 L CA -1.495 53.200 54.840 -0.241 0.000 0.818 109 L CB 1.035 43.037 42.059 -0.095 0.000 1.296 109 L HN 0.155 nan 8.230 nan 0.000 0.427 110 W N 2.565 123.837 121.300 -0.047 0.000 2.264 110 W HA 0.197 4.856 4.660 -0.001 0.000 0.331 110 W C 0.306 176.837 176.519 0.019 0.000 1.364 110 W CA -0.421 56.903 57.345 -0.035 0.000 1.253 110 W CB 0.240 29.666 29.460 -0.056 0.000 1.215 110 W HN 0.272 nan 8.180 nan 0.000 0.561 111 L N 4.554 125.985 121.223 0.347 0.000 2.540 111 L HA -0.140 4.200 4.340 -0.000 0.000 0.276 111 L C 0.892 177.922 176.870 0.267 0.000 1.212 111 L CA 1.195 56.203 54.840 0.279 0.000 0.893 111 L CB 0.541 42.795 42.059 0.326 0.000 1.138 111 L HN 0.606 nan 8.230 nan 0.000 0.491 112 Q N 3.142 123.049 119.800 0.178 0.000 2.622 112 Q HA 0.154 4.494 4.340 -0.000 0.000 0.208 112 Q C 0.667 176.755 176.000 0.146 0.000 0.911 112 Q CA 0.539 56.436 55.803 0.157 0.000 0.893 112 Q CB 0.561 29.364 28.738 0.108 0.000 1.124 112 Q HN 0.733 nan 8.270 nan 0.000 0.634 113 K N 0.276 120.732 120.400 0.093 0.000 8.072 113 K HA -0.123 4.197 4.320 -0.000 0.000 0.188 113 K C -1.868 174.757 176.600 0.042 0.000 1.602 113 K CA 1.164 57.493 56.287 0.070 0.000 0.928 113 K CB -1.132 31.424 32.500 0.093 0.000 0.359 113 K HN 0.350 nan 8.250 nan 0.000 0.417 114 D N 0.502 120.926 120.400 0.041 0.000 2.646 114 D HA 0.497 5.137 4.640 -0.000 0.000 0.245 114 D C 0.410 176.726 176.300 0.028 0.000 1.099 114 D CA -0.043 53.973 54.000 0.028 0.000 0.849 114 D CB 1.759 42.572 40.800 0.022 0.000 1.448 114 D HN 0.645 nan 8.370 nan 0.000 0.489 115 N N 1.355 120.069 118.700 0.022 0.000 2.438 115 N HA -0.450 4.290 4.740 -0.000 0.000 0.146 115 N C 0.935 176.459 175.510 0.022 0.000 0.176 115 N CA 2.712 55.773 53.050 0.019 0.000 1.822 115 N CB -0.718 37.778 38.487 0.014 0.000 1.048 115 N HN 0.380 nan 8.380 nan 0.000 0.624 116 S N -1.318 114.395 115.700 0.022 0.000 2.523 116 S HA 0.320 4.790 4.470 -0.000 0.000 0.217 116 S C -0.125 174.489 174.600 0.024 0.000 0.996 116 S CA -0.181 58.031 58.200 0.021 0.000 0.921 116 S CB 0.206 63.415 63.200 0.016 0.000 0.829 116 S HN 0.428 nan 8.310 nan 0.000 0.495 117 S N 1.498 117.217 115.700 0.030 0.000 2.624 117 S HA 0.439 4.909 4.470 -0.000 0.000 0.263 117 S C 0.113 174.733 174.600 0.033 0.000 1.287 117 S CA -0.508 57.711 58.200 0.032 0.000 0.990 117 S CB 0.513 63.739 63.200 0.043 0.000 0.950 117 S HN 0.381 nan 8.310 nan 0.000 0.561 118 L N 1.713 122.949 121.223 0.021 0.000 2.476 118 L HA 0.301 4.641 4.340 -0.000 0.000 0.255 118 L C -2.184 174.699 176.870 0.023 0.000 1.218 118 L CA -1.959 52.885 54.840 0.007 0.000 0.819 118 L CB -0.328 41.719 42.059 -0.020 0.000 1.119 118 L HN 0.345 nan 8.230 nan 0.000 0.485 119 P HA -0.114 nan 4.420 nan 0.000 0.266 119 P C -1.026 176.294 177.300 0.032 0.000 1.195 119 P CA -0.170 62.939 63.100 0.015 0.000 0.768 119 P CB 0.282 31.890 31.700 -0.154 0.000 0.838 120 W N 5.414 126.702 121.300 -0.021 0.000 2.223 120 W HA 0.160 4.819 4.660 -0.002 0.000 0.334 120 W C 0.163 176.662 176.519 -0.033 0.000 1.334 120 W CA 0.278 57.626 57.345 0.005 0.000 1.246 120 W CB 0.279 29.776 29.460 0.062 0.000 1.184 120 W HN 0.285 nan 8.180 nan 0.000 0.563 121 R N 5.070 125.030 120.500 -0.901 0.000 2.651 121 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 121 R C -1.876 173.776 176.300 -1.079 0.000 1.010 121 R CA -0.758 54.800 56.100 -0.903 0.000 0.896 121 R CB 1.588 31.657 30.300 -0.386 0.000 1.211 121 R HN 0.507 nan 8.270 nan 0.000 0.456 122 D N 5.212 125.130 120.400 -0.803 0.000 2.471 122 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 122 D C -0.173 176.135 176.300 0.013 0.000 1.116 122 D CA -0.510 53.318 54.000 -0.287 0.000 0.853 122 D CB 1.536 42.317 40.800 -0.031 0.000 1.123 122 D HN 0.453 nan 8.370 nan 0.000 0.540 123 L N 2.060 123.277 121.223 -0.010 0.000 2.965 123 L HA 0.298 4.638 4.340 -0.000 0.000 0.254 123 L C 1.709 178.627 176.870 0.079 0.000 1.220 123 L CA -0.361 54.514 54.840 0.057 0.000 1.023 123 L CB -0.356 41.679 42.059 -0.040 0.000 1.355 123 L HN 0.215 nan 8.230 nan 0.000 0.545 124 S N -0.374 115.383 115.700 0.095 0.000 2.383 124 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 124 S C 1.549 176.211 174.600 0.103 0.000 1.030 124 S CA 1.382 59.633 58.200 0.085 0.000 1.002 124 S CB -0.584 62.670 63.200 0.090 0.000 0.829 124 S HN 0.664 nan 8.310 nan 0.000 0.467 125 E N 0.193 120.480 120.200 0.145 0.000 2.333 125 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 125 E C 1.312 177.981 176.600 0.114 0.000 1.007 125 E CA 1.106 57.585 56.400 0.132 0.000 0.845 125 E CB -0.400 29.401 29.700 0.169 0.000 0.766 125 E HN 0.648 nan 8.360 nan 0.000 0.507 126 c N 1.428 120.110 118.600 0.137 0.000 2.791 126 c HA 0.134 4.704 4.570 -0.000 0.000 0.270 126 c C 0.768 175.053 174.090 0.325 0.000 1.257 126 c CA -0.641 55.811 56.329 0.205 0.000 1.699 126 c CB -0.605 42.031 42.510 0.210 0.000 1.904 126 c HN 0.255 nan 8.230 nan 0.000 0.603 127 E N 1.536 121.832 120.200 0.162 0.000 2.404 127 E HA -0.030 4.320 4.350 -0.000 0.000 0.261 127 E C 0.847 177.322 176.600 -0.209 0.000 1.074 127 E CA 0.054 56.478 56.400 0.040 0.000 0.917 127 E CB 0.864 30.544 29.700 -0.034 0.000 0.965 127 E HN 0.524 nan 8.360 nan 0.000 0.433 128 E N 1.688 121.474 120.200 -0.690 0.000 2.047 128 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 128 E C 0.343 176.602 176.600 -0.569 0.000 0.987 128 E CA 0.527 56.158 56.400 -1.282 0.000 0.799 128 E CB 0.181 28.778 29.700 -1.837 0.000 0.752 128 E HN 0.441 nan 8.360 nan 0.000 0.449 129 S N 0.081 115.561 115.700 -0.366 0.000 2.564 129 S HA 0.108 4.578 4.470 -0.000 0.000 0.278 129 S C 0.622 175.136 174.600 -0.143 0.000 1.333 129 S CA -0.548 57.517 58.200 -0.225 0.000 1.048 129 S CB 1.494 64.598 63.200 -0.161 0.000 0.900 129 S HN 0.159 nan 8.310 nan 0.000 0.505 130 K N 1.344 121.682 120.400 -0.105 0.000 2.242 130 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 130 K C 1.379 177.952 176.600 -0.045 0.000 1.045 130 K CA 1.996 58.247 56.287 -0.059 0.000 0.930 130 K CB -0.420 32.054 32.500 -0.042 0.000 0.726 130 K HN 0.826 nan 8.250 nan 0.000 0.462 131 R N 0.000 120.469 120.500 -0.052 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 131 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535