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 3d5g_1_C DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PGSNDRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.028 0.000 2.045 2 D CA 0.000 54.012 54.000 0.020 0.000 0.868 2 D CB 0.000 40.812 40.800 0.020 0.000 0.688 3 P HA 0.294 nan 4.420 nan 0.000 0.263 3 P C -0.420 176.910 177.300 0.049 0.000 1.162 3 P CA 0.092 63.214 63.100 0.037 0.000 0.758 3 P CB -0.012 31.710 31.700 0.037 0.000 0.773 4 A N 2.840 125.692 122.820 0.052 0.000 2.307 4 A HA 0.327 4.600 4.320 -0.079 0.000 0.271 4 A C 0.088 177.724 177.584 0.088 0.000 1.188 4 A CA -0.271 51.806 52.037 0.067 0.000 0.810 4 A CB -0.034 19.003 19.000 0.062 0.000 1.123 4 A HN 0.583 nan 8.150 nan 0.000 0.509 5 L N 0.072 121.362 121.223 0.113 0.000 2.295 5 L HA 0.534 4.826 4.340 -0.079 0.000 0.285 5 L C 0.799 177.748 176.870 0.132 0.000 1.035 5 L CA -0.652 54.276 54.840 0.147 0.000 0.806 5 L CB 1.382 43.570 42.059 0.215 0.000 1.214 5 L HN 0.828 nan 8.230 nan 0.000 0.426 6 A N 2.847 125.744 122.820 0.127 0.000 2.555 6 A HA 0.089 4.362 4.320 -0.079 0.000 0.233 6 A C -0.187 177.475 177.584 0.130 0.000 1.060 6 A CA -0.038 52.067 52.037 0.114 0.000 0.759 6 A CB -0.056 19.011 19.000 0.112 0.000 0.995 6 A HN 0.740 nan 8.150 nan 0.000 0.506 7 D N 0.190 120.650 120.400 0.099 0.000 2.193 7 D HA 0.436 5.029 4.640 -0.079 0.000 0.249 7 D C -0.958 175.392 176.300 0.085 0.000 1.034 7 D CA -0.045 54.007 54.000 0.086 0.000 0.902 7 D CB 2.021 42.855 40.800 0.056 0.000 1.182 7 D HN 0.276 nan 8.370 nan 0.000 0.436 8 V N 1.946 121.907 119.914 0.078 0.000 2.577 8 V HA 0.167 4.240 4.120 -0.079 0.000 0.303 8 V C -0.479 175.620 176.094 0.008 0.000 1.042 8 V CA -0.671 61.660 62.300 0.051 0.000 0.872 8 V CB 1.438 33.307 31.823 0.077 0.000 0.998 8 V HN 0.746 nan 8.190 nan 0.000 0.423 9 c N 6.604 125.198 118.600 -0.010 0.000 2.642 9 c HA 0.191 4.714 4.570 -0.079 0.000 0.420 9 c C 2.117 176.172 174.090 -0.058 0.000 1.349 9 c CA -0.157 56.155 56.329 -0.028 0.000 1.821 9 c CB 0.204 42.698 42.510 -0.025 0.000 2.637 9 c HN 1.048 nan 8.230 nan 0.000 0.605 10 R N 1.914 122.379 120.500 -0.059 0.000 2.103 10 R HA -0.157 4.136 4.340 -0.079 0.000 0.242 10 R C 2.197 178.437 176.300 -0.100 0.000 1.142 10 R CA 2.655 58.705 56.100 -0.084 0.000 0.960 10 R CB -0.955 29.308 30.300 -0.062 0.000 0.858 10 R HN 0.964 nan 8.270 nan 0.000 0.439 11 T N -1.241 113.269 114.554 -0.074 0.000 3.007 11 T HA 0.007 4.310 4.350 -0.079 0.000 0.270 11 T C 1.479 176.129 174.700 -0.084 0.000 1.107 11 T CA 0.680 62.736 62.100 -0.072 0.000 1.118 11 T CB 0.021 68.860 68.868 -0.049 0.000 0.889 11 T HN 0.081 nan 8.240 nan 0.000 0.506 12 K N 0.728 121.074 120.400 -0.090 0.000 2.426 12 K HA 0.329 4.602 4.320 -0.079 0.000 0.193 12 K C 0.801 177.309 176.600 -0.153 0.000 1.028 12 K CA -0.061 56.171 56.287 -0.091 0.000 1.047 12 K CB -0.239 32.226 32.500 -0.059 0.000 0.821 12 K HN 0.469 nan 8.250 nan 0.000 0.513 13 L N 2.320 123.401 121.223 -0.236 0.000 2.464 13 L HA 0.105 4.398 4.340 -0.079 0.000 0.264 13 L C -1.959 174.719 176.870 -0.320 0.000 1.199 13 L CA -1.888 52.704 54.840 -0.413 0.000 0.818 13 L CB -0.289 41.444 42.059 -0.543 0.000 1.102 13 L HN -0.143 nan 8.230 nan 0.000 0.473 14 P HA -0.068 nan 4.420 nan 0.000 0.267 14 P C 0.465 177.658 177.300 -0.179 0.000 1.201 14 P CA 0.052 63.022 63.100 -0.216 0.000 0.775 14 P CB 0.556 32.147 31.700 -0.183 0.000 0.854 15 S N 1.375 117.017 115.700 -0.097 0.000 2.382 15 S HA -0.231 4.192 4.470 -0.079 0.000 0.228 15 S C 1.592 176.162 174.600 -0.049 0.000 1.027 15 S CA 1.084 59.243 58.200 -0.068 0.000 0.991 15 S CB -0.737 62.440 63.200 -0.038 0.000 0.823 15 S HN 0.389 nan 8.310 nan 0.000 0.469 16 Q N 0.854 120.639 119.800 -0.026 0.000 2.172 16 Q HA 0.133 4.426 4.340 -0.079 0.000 0.200 16 Q C 2.595 178.605 176.000 0.017 0.000 0.964 16 Q CA 1.281 57.095 55.803 0.019 0.000 0.855 16 Q CB -0.669 28.104 28.738 0.060 0.000 0.918 16 Q HN 0.767 nan 8.270 nan 0.000 0.444 17 A N 1.087 123.870 122.820 -0.062 0.000 1.877 17 A HA -0.221 4.052 4.320 -0.079 0.000 0.216 17 A C 2.068 179.601 177.584 -0.086 0.000 1.186 17 A CA 1.325 53.301 52.037 -0.102 0.000 0.620 17 A CB -0.479 18.224 19.000 -0.495 0.000 0.822 17 A HN 0.354 nan 8.150 nan 0.000 0.443 18 Q N -0.385 119.341 119.800 -0.123 0.000 2.096 18 Q HA -0.211 4.082 4.340 -0.079 0.000 0.204 18 Q C 1.558 177.533 176.000 -0.041 0.000 0.982 18 Q CA 1.511 57.263 55.803 -0.086 0.000 0.850 18 Q CB -0.328 28.355 28.738 -0.092 0.000 0.901 18 Q HN 0.597 nan 8.270 nan 0.000 0.422 19 D N -0.058 120.329 120.400 -0.021 0.000 2.123 19 D HA -0.133 4.460 4.640 -0.079 0.000 0.196 19 D C 1.866 178.178 176.300 0.020 0.000 0.992 19 D CA 1.541 55.543 54.000 0.003 0.000 0.833 19 D CB -0.338 40.476 40.800 0.023 0.000 0.954 19 D HN 0.206 nan 8.370 nan 0.000 0.455 20 T N 1.267 115.849 114.554 0.047 0.000 2.746 20 T HA -0.060 4.243 4.350 -0.079 0.000 0.267 20 T C 2.244 176.943 174.700 -0.001 0.000 1.039 20 T CA 0.475 62.617 62.100 0.070 0.000 1.142 20 T CB -0.281 68.672 68.868 0.141 0.000 0.866 20 T HN 0.134 nan 8.240 nan 0.000 0.444 21 L N 0.906 122.121 121.223 -0.014 0.000 2.043 21 L HA -0.192 4.101 4.340 -0.079 0.000 0.212 21 L C 3.064 179.903 176.870 -0.052 0.000 1.075 21 L CA 1.526 56.339 54.840 -0.044 0.000 0.752 21 L CB -0.801 41.236 42.059 -0.037 0.000 0.891 21 L HN 0.257 nan 8.230 nan 0.000 0.432 22 A N -0.246 122.551 122.820 -0.039 0.000 1.898 22 A HA -0.150 4.123 4.320 -0.079 0.000 0.216 22 A C 2.313 179.868 177.584 -0.048 0.000 1.181 22 A CA 1.266 53.279 52.037 -0.040 0.000 0.620 22 A CB -0.597 18.382 19.000 -0.034 0.000 0.819 22 A HN 0.346 nan 8.150 nan 0.000 0.442 23 L N -0.536 120.666 121.223 -0.036 0.000 2.017 23 L HA -0.181 4.112 4.340 -0.079 0.000 0.208 23 L C 2.489 179.329 176.870 -0.050 0.000 1.073 23 L CA 1.533 56.343 54.840 -0.050 0.000 0.745 23 L CB -0.416 41.654 42.059 0.018 0.000 0.894 23 L HN 0.414 nan 8.230 nan 0.000 0.432 24 I N -0.220 120.327 120.570 -0.037 0.000 2.264 24 I HA -0.300 3.823 4.170 -0.079 0.000 0.248 24 I C 2.656 178.741 176.117 -0.054 0.000 1.111 24 I CA 1.258 62.507 61.300 -0.085 0.000 1.382 24 I CB -0.434 37.342 38.000 -0.374 0.000 1.060 24 I HN 0.222 nan 8.210 nan 0.000 0.418 25 A N 1.249 124.032 122.820 -0.062 0.000 2.067 25 A HA -0.176 4.096 4.320 -0.079 0.000 0.219 25 A C 2.081 179.637 177.584 -0.048 0.000 1.158 25 A CA 1.466 53.475 52.037 -0.047 0.000 0.661 25 A CB -0.448 18.527 19.000 -0.042 0.000 0.801 25 A HN 0.587 nan 8.150 nan 0.000 0.452 26 K N -1.337 119.023 120.400 -0.066 0.000 2.397 26 K HA 0.147 4.420 4.320 -0.079 0.000 0.202 26 K C 0.274 176.808 176.600 -0.110 0.000 1.022 26 K CA 0.214 56.453 56.287 -0.080 0.000 1.141 26 K CB -0.186 32.263 32.500 -0.086 0.000 0.857 26 K HN 0.090 nan 8.250 nan 0.000 0.514 27 N N 1.136 119.778 118.700 -0.095 0.000 2.738 27 N HA -0.197 4.496 4.740 -0.079 0.000 0.249 27 N C 0.253 175.530 175.510 -0.387 0.000 1.047 27 N CA 1.297 54.285 53.050 -0.104 0.000 0.707 27 N CB -1.333 37.135 38.487 -0.031 0.000 0.937 27 N HN 0.861 nan 8.380 nan 0.000 0.545 28 G N -1.098 107.245 108.800 -0.761 0.000 2.553 28 G HA2 -0.272 3.641 3.960 -0.079 0.000 0.242 28 G HA3 -0.272 3.641 3.960 -0.079 0.000 0.242 28 G C -2.608 172.019 174.900 -0.455 0.000 1.277 28 G CA -0.269 44.182 45.100 -1.080 0.000 0.910 28 G HN 0.478 nan 8.290 nan 0.000 0.576 29 P HA 0.383 nan 4.420 nan 0.000 0.269 29 P C -0.902 176.188 177.300 -0.351 0.000 1.209 29 P CA 0.211 63.114 63.100 -0.328 0.000 0.776 29 P CB 0.164 31.776 31.700 -0.147 0.000 0.876 30 Y N 2.572 122.879 120.300 0.011 0.000 2.320 30 Y HA 0.230 4.740 4.550 -0.067 0.000 0.334 30 Y C -0.492 175.360 175.900 -0.081 0.000 1.055 30 Y CA -1.650 56.459 58.100 0.016 0.000 1.143 30 Y CB 0.808 39.356 38.460 0.147 0.000 1.193 30 Y HN 0.385 nan 8.280 nan 0.000 0.477 31 P HA -0.075 nan 4.420 nan 0.000 0.224 31 P C -0.745 176.305 177.300 -0.418 0.000 1.157 31 P CA 1.048 63.898 63.100 -0.417 0.000 0.799 31 P CB 0.462 31.649 31.700 -0.854 0.000 0.809 32 Y N 0.113 120.503 120.300 0.150 0.000 2.360 32 Y HA 0.265 4.765 4.550 -0.083 0.000 0.337 32 Y C 1.827 177.783 175.900 0.093 0.000 1.039 32 Y CA -1.471 56.694 58.100 0.108 0.000 1.109 32 Y CB 0.266 38.787 38.460 0.102 0.000 1.201 32 Y HN -0.251 nan 8.280 nan 0.000 0.458 33 N N 1.936 120.781 118.700 0.241 0.000 2.096 33 N HA -0.233 4.460 4.740 -0.079 0.000 0.195 33 N C 0.979 176.562 175.510 0.122 0.000 1.017 33 N CA 1.877 55.015 53.050 0.147 0.000 0.870 33 N CB 0.081 38.639 38.487 0.118 0.000 1.024 33 N HN 0.647 nan 8.380 nan 0.000 0.434 34 R N -0.057 120.522 120.500 0.132 0.000 2.426 34 R HA 0.121 4.414 4.340 -0.079 0.000 0.263 34 R C -0.724 175.576 176.300 -0.001 0.000 0.961 34 R CA -0.330 55.813 56.100 0.073 0.000 1.086 34 R CB 0.101 30.446 30.300 0.075 0.000 1.186 34 R HN 0.241 nan 8.270 nan 0.000 0.537 35 D N 0.486 120.897 120.400 0.018 0.000 2.425 35 D HA 0.109 4.701 4.640 -0.079 0.000 0.247 35 D C 1.299 177.375 176.300 -0.373 0.000 1.147 35 D CA 1.084 54.990 54.000 -0.157 0.000 0.879 35 D CB 1.142 41.997 40.800 0.092 0.000 1.179 35 D HN 0.369 nan 8.370 nan 0.000 0.456 36 G N 0.946 109.188 108.800 -0.930 0.000 2.176 36 G HA2 -0.241 3.672 3.960 -0.079 0.000 0.253 36 G HA3 -0.241 3.672 3.960 -0.079 0.000 0.253 36 G C 0.497 175.295 174.900 -0.170 0.000 0.979 36 G CA 0.327 45.026 45.100 -0.669 0.000 0.641 36 G HN 0.698 nan 8.290 nan 0.000 0.530 37 V N -1.156 118.670 119.914 -0.147 0.000 3.133 37 V HA 0.732 4.805 4.120 -0.079 0.000 0.305 37 V C 1.386 177.489 176.094 0.016 0.000 1.084 37 V CA -0.734 61.568 62.300 0.003 0.000 1.089 37 V CB 1.518 33.330 31.823 -0.019 0.000 1.073 37 V HN 0.637 nan 8.190 nan 0.000 0.477 38 V N 3.203 123.091 119.914 -0.045 0.000 2.540 38 V HA 0.047 4.120 4.120 -0.079 0.000 0.297 38 V C 0.110 176.152 176.094 -0.087 0.000 1.024 38 V CA 0.401 62.572 62.300 -0.214 0.000 1.105 38 V CB -0.095 31.616 31.823 -0.186 0.000 0.938 38 V HN 0.785 nan 8.190 nan 0.000 0.482 39 F N 4.517 124.346 119.950 -0.202 0.000 2.404 39 F HA 0.297 4.773 4.527 -0.085 0.000 0.358 39 F C 1.130 176.845 175.800 -0.141 0.000 1.120 39 F CA -0.147 57.735 58.000 -0.197 0.000 1.144 39 F CB 0.885 39.771 39.000 -0.190 0.000 1.133 39 F HN 0.643 nan 8.300 nan 0.000 0.495 40 E N 2.782 122.569 120.200 -0.689 0.000 2.435 40 E HA -0.107 4.196 4.350 -0.079 0.000 0.195 40 E C 0.621 176.897 176.600 -0.539 0.000 1.029 40 E CA 0.300 56.428 56.400 -0.453 0.000 0.865 40 E CB 0.016 29.535 29.700 -0.302 0.000 0.833 40 E HN 0.763 nan 8.360 nan 0.000 0.510 41 N N 0.568 118.597 118.700 -1.118 0.000 2.741 41 N HA -0.241 4.452 4.740 -0.079 0.000 0.250 41 N C 0.209 175.520 175.510 -0.332 0.000 1.115 41 N CA 0.576 53.232 53.050 -0.658 0.000 0.724 41 N CB -0.777 37.601 38.487 -0.183 0.000 1.090 41 N HN 0.168 nan 8.380 nan 0.000 0.558 42 R N 0.176 120.466 120.500 -0.351 0.000 2.237 42 R HA -0.029 4.263 4.340 -0.079 0.000 0.219 42 R C 0.743 176.963 176.300 -0.132 0.000 1.080 42 R CA 1.063 57.046 56.100 -0.195 0.000 0.995 42 R CB -0.013 30.178 30.300 -0.181 0.000 0.875 42 R HN 0.578 nan 8.270 nan 0.000 0.462 43 E N 0.317 120.442 120.200 -0.125 0.000 2.502 43 E HA 0.033 4.336 4.350 -0.079 0.000 0.194 43 E C -0.090 176.497 176.600 -0.022 0.000 1.062 43 E CA -0.058 56.312 56.400 -0.050 0.000 0.867 43 E CB 0.264 29.959 29.700 -0.009 0.000 0.888 43 E HN 0.036 nan 8.360 nan 0.000 0.510 44 S N 0.529 116.203 115.700 -0.044 0.000 3.614 44 S HA -0.247 4.176 4.470 -0.079 0.000 0.360 44 S C 0.923 175.520 174.600 -0.005 0.000 1.023 44 S CA 0.599 58.781 58.200 -0.030 0.000 1.114 44 S CB -1.049 62.136 63.200 -0.024 0.000 0.907 44 S HN 0.413 nan 8.310 nan 0.000 0.470 45 R N -0.581 119.936 120.500 0.028 0.000 2.210 45 R HA 0.247 4.539 4.340 -0.079 0.000 0.203 45 R C 0.804 177.058 176.300 -0.076 0.000 1.010 45 R CA 0.589 56.735 56.100 0.076 0.000 1.008 45 R CB 0.104 30.580 30.300 0.292 0.000 0.923 45 R HN 0.421 nan 8.270 nan 0.000 0.469 46 L N 1.186 122.240 121.223 -0.282 0.000 2.332 46 L HA 0.423 4.716 4.340 -0.079 0.000 0.269 46 L C -2.253 174.502 176.870 -0.191 0.000 1.016 46 L CA -2.653 51.889 54.840 -0.497 0.000 0.809 46 L CB 1.052 42.421 42.059 -1.150 0.000 1.280 46 L HN -0.287 nan 8.230 nan 0.000 0.447 47 P HA -0.029 nan 4.420 nan 0.000 0.264 47 P C -0.948 176.407 177.300 0.092 0.000 1.183 47 P CA -0.103 63.026 63.100 0.047 0.000 0.763 47 P CB 0.366 32.127 31.700 0.102 0.000 0.807 48 K N 3.732 124.147 120.400 0.025 0.000 2.436 48 K HA 0.057 4.330 4.320 -0.079 0.000 0.282 48 K C 0.214 176.773 176.600 -0.069 0.000 1.044 48 K CA 0.607 56.895 56.287 0.003 0.000 1.028 48 K CB 0.055 32.544 32.500 -0.018 0.000 0.919 48 K HN 0.261 nan 8.250 nan 0.000 0.474 49 K N 1.815 122.158 120.400 -0.096 0.000 2.430 49 K HA 0.361 4.634 4.320 -0.079 0.000 0.268 49 K C -0.152 176.352 176.600 -0.158 0.000 1.043 49 K CA -0.907 55.202 56.287 -0.297 0.000 0.899 49 K CB 1.105 33.070 32.500 -0.891 0.000 1.472 49 K HN 0.715 nan 8.250 nan 0.000 0.451 50 G N 1.021 109.728 108.800 -0.154 0.000 2.630 50 G HA2 -0.050 3.863 3.960 -0.079 0.000 0.236 50 G HA3 -0.050 3.863 3.960 -0.079 0.000 0.236 50 G C 0.105 175.004 174.900 -0.002 0.000 1.248 50 G CA -0.132 44.943 45.100 -0.041 0.000 0.844 50 G HN 0.387 nan 8.290 nan 0.000 0.588 51 N N -0.103 118.595 118.700 -0.003 0.000 2.353 51 N HA 0.232 4.925 4.740 -0.079 0.000 0.248 51 N C 1.481 176.991 175.510 -0.000 0.000 1.240 51 N CA 1.325 54.371 53.050 -0.008 0.000 0.862 51 N CB 0.736 39.212 38.487 -0.018 0.000 1.086 51 N HN 1.116 nan 8.380 nan 0.000 0.453 52 G N 1.114 109.897 108.800 -0.028 0.000 2.180 52 G HA2 -0.373 3.540 3.960 -0.079 0.000 0.263 52 G HA3 -0.373 3.540 3.960 -0.079 0.000 0.263 52 G C 0.772 175.608 174.900 -0.106 0.000 0.989 52 G CA 0.885 45.931 45.100 -0.091 0.000 0.692 52 G HN 0.730 nan 8.290 nan 0.000 0.526 53 Y N -0.036 120.155 120.300 -0.182 0.000 2.242 53 Y HA 0.256 4.748 4.550 -0.096 0.000 0.291 53 Y C 1.358 177.104 175.900 -0.258 0.000 1.137 53 Y CA 1.267 59.211 58.100 -0.261 0.000 1.181 53 Y CB 0.036 38.223 38.460 -0.456 0.000 0.989 53 Y HN 0.378 nan 8.280 nan 0.000 0.527 54 Y N 0.660 121.000 120.300 0.067 0.000 2.352 54 Y HA 0.366 4.855 4.550 -0.102 0.000 0.326 54 Y C -0.049 175.733 175.900 -0.196 0.000 1.166 54 Y CA -0.804 57.335 58.100 0.066 0.000 1.182 54 Y CB 0.766 39.369 38.460 0.238 0.000 1.216 54 Y HN -0.049 nan 8.280 nan 0.000 0.474 55 H N 1.468 120.689 119.070 0.252 0.000 2.747 55 H HA 0.301 4.853 4.556 -0.007 0.000 0.371 55 H C -0.997 174.341 175.328 0.018 0.000 1.161 55 H CA -0.997 55.096 56.048 0.076 0.000 1.167 55 H CB 2.440 32.204 29.762 0.003 0.000 1.732 55 H HN 0.729 nan 8.280 nan 0.000 0.544 56 E N 1.857 121.981 120.200 -0.128 0.000 2.277 56 E HA 0.578 4.881 4.350 -0.079 0.000 0.266 56 E C -1.501 174.785 176.600 -0.523 0.000 0.901 56 E CA -0.793 55.581 56.400 -0.045 0.000 0.782 56 E CB 2.193 32.014 29.700 0.202 0.000 1.228 56 E HN 0.248 nan 8.360 nan 0.000 0.424 57 F N -0.034 120.025 119.950 0.183 0.000 2.591 57 F HA 0.299 4.793 4.527 -0.056 0.000 0.309 57 F C -0.080 175.821 175.800 0.168 0.000 1.098 57 F CA -0.834 57.244 58.000 0.129 0.000 0.937 57 F CB 2.644 41.691 39.000 0.078 0.000 1.250 57 F HN 0.289 nan 8.300 nan 0.000 0.447 58 T N 2.561 117.324 114.554 0.348 0.000 2.856 58 T HA 0.529 4.832 4.350 -0.079 0.000 0.292 58 T C -0.534 174.330 174.700 0.274 0.000 0.980 58 T CA -0.378 61.858 62.100 0.227 0.000 1.091 58 T CB 1.084 70.041 68.868 0.148 0.000 0.936 58 T HN 0.284 nan 8.240 nan 0.000 0.503 59 V N 4.397 124.418 119.914 0.178 0.000 2.417 59 V HA 0.261 4.334 4.120 -0.079 0.000 0.291 59 V C 0.362 176.517 176.094 0.102 0.000 1.024 59 V CA -0.892 61.533 62.300 0.208 0.000 0.861 59 V CB 1.767 33.782 31.823 0.320 0.000 0.985 59 V HN 0.711 nan 8.190 nan 0.000 0.436 60 V N 4.521 124.503 119.914 0.113 0.000 2.644 60 V HA 0.014 4.087 4.120 -0.079 0.000 0.305 60 V C 0.813 176.925 176.094 0.030 0.000 1.053 60 V CA 0.787 63.107 62.300 0.034 0.000 1.186 60 V CB 0.965 32.848 31.823 0.100 0.000 0.895 60 V HN 0.989 nan 8.190 nan 0.000 0.490 61 T N 8.889 123.431 114.554 -0.019 0.000 2.801 61 T HA 0.273 4.576 4.350 -0.079 0.000 0.306 61 T C -1.451 173.243 174.700 -0.009 0.000 1.020 61 T CA -0.900 61.196 62.100 -0.006 0.000 0.948 61 T CB 1.536 70.380 68.868 -0.040 0.000 0.962 61 T HN 0.547 nan 8.240 nan 0.000 0.465 62 P HA -0.189 nan 4.420 nan 0.000 0.219 62 P C 1.673 178.974 177.300 0.001 0.000 1.158 62 P CA 1.211 64.317 63.100 0.010 0.000 0.895 62 P CB 0.095 31.803 31.700 0.013 0.000 0.792 63 G N -1.601 107.196 108.800 -0.006 0.000 2.494 63 G HA2 -0.052 3.861 3.960 -0.079 0.000 0.216 63 G HA3 -0.052 3.861 3.960 -0.079 0.000 0.216 63 G C 0.442 175.332 174.900 -0.017 0.000 1.140 63 G CA 0.103 45.198 45.100 -0.009 0.000 0.801 63 G HN 0.310 nan 8.290 nan 0.000 0.536 64 S N 0.207 115.889 115.700 -0.030 0.000 2.585 64 S HA 0.115 4.538 4.470 -0.079 0.000 0.273 64 S C 0.975 175.550 174.600 -0.040 0.000 1.339 64 S CA 0.105 58.279 58.200 -0.043 0.000 1.028 64 S CB 1.214 64.373 63.200 -0.069 0.000 0.906 64 S HN 0.636 nan 8.310 nan 0.000 0.528 65 N N -0.069 118.609 118.700 -0.037 0.000 2.336 65 N HA 0.033 4.725 4.740 -0.079 0.000 0.189 65 N C -0.613 174.872 175.510 -0.040 0.000 1.113 65 N CA -0.053 52.981 53.050 -0.027 0.000 0.858 65 N CB 0.106 38.583 38.487 -0.016 0.000 0.970 65 N HN 0.647 nan 8.380 nan 0.000 0.471 66 D N -1.308 119.050 120.400 -0.070 0.000 2.636 66 D HA 0.249 4.842 4.640 -0.079 0.000 0.275 66 D C 0.223 176.428 176.300 -0.158 0.000 1.130 66 D CA -0.940 53.006 54.000 -0.090 0.000 1.031 66 D CB 0.656 41.412 40.800 -0.073 0.000 1.451 66 D HN -0.151 nan 8.370 nan 0.000 0.505 67 R N -0.275 120.116 120.500 -0.182 0.000 2.316 67 R HA 0.306 4.599 4.340 -0.079 0.000 0.202 67 R C 1.179 177.324 176.300 -0.258 0.000 1.029 67 R CA 0.815 56.755 56.100 -0.266 0.000 1.018 67 R CB -0.643 29.535 30.300 -0.203 0.000 0.888 67 R HN 0.665 nan 8.270 nan 0.000 0.471 68 G N -0.114 108.546 108.800 -0.232 0.000 2.569 68 G HA2 -0.390 3.523 3.960 -0.079 0.000 0.259 68 G HA3 -0.390 3.523 3.960 -0.079 0.000 0.259 68 G C 0.563 175.230 174.900 -0.387 0.000 1.263 68 G CA 0.407 45.362 45.100 -0.241 0.000 0.928 68 G HN 0.327 nan 8.290 nan 0.000 0.572 69 T N -2.565 111.782 114.554 -0.346 0.000 2.975 69 T HA 0.388 4.691 4.350 -0.079 0.000 0.261 69 T C 0.980 175.439 174.700 -0.401 0.000 0.984 69 T CA 0.596 62.422 62.100 -0.457 0.000 0.911 69 T CB 0.311 68.998 68.868 -0.301 0.000 1.127 69 T HN 0.690 nan 8.240 nan 0.000 0.514 70 R N 1.747 122.078 120.500 -0.281 0.000 2.438 70 R HA 0.586 4.879 4.340 -0.079 0.000 0.287 70 R C -0.205 175.981 176.300 -0.190 0.000 1.077 70 R CA -0.234 55.708 56.100 -0.264 0.000 1.034 70 R CB 0.460 30.777 30.300 0.029 0.000 0.993 70 R HN 0.142 nan 8.270 nan 0.000 0.459 71 R N 1.496 121.849 120.500 -0.245 0.000 2.707 71 R HA 0.456 4.749 4.340 -0.079 0.000 0.272 71 R C -1.380 175.028 176.300 0.181 0.000 1.011 71 R CA -0.955 55.115 56.100 -0.050 0.000 0.893 71 R CB 2.069 32.189 30.300 -0.300 0.000 1.233 71 R HN 0.290 nan 8.270 nan 0.000 0.464 72 V N 1.725 121.849 119.914 0.350 0.000 2.604 72 V HA 0.512 4.585 4.120 -0.079 0.000 0.305 72 V C -0.379 175.984 176.094 0.450 0.000 1.043 72 V CA -0.817 61.741 62.300 0.429 0.000 0.888 72 V CB 2.375 34.432 31.823 0.390 0.000 0.995 72 V HN 0.416 nan 8.190 nan 0.000 0.429 73 V N 3.631 123.780 119.914 0.392 0.000 2.495 73 V HA 0.640 4.713 4.120 -0.079 0.000 0.298 73 V C 0.266 176.604 176.094 0.407 0.000 1.031 73 V CA -0.423 62.042 62.300 0.275 0.000 0.871 73 V CB 2.252 33.942 31.823 -0.222 0.000 0.988 73 V HN 1.033 nan 8.190 nan 0.000 0.432 74 T N 1.492 116.318 114.554 0.453 0.000 2.945 74 T HA 0.837 5.140 4.350 -0.079 0.000 0.286 74 T C 0.117 175.081 174.700 0.441 0.000 1.025 74 T CA -0.318 62.026 62.100 0.406 0.000 1.039 74 T CB 1.920 70.991 68.868 0.337 0.000 1.068 74 T HN 0.924 nan 8.240 nan 0.000 0.497 75 G N -0.538 108.445 108.800 0.305 0.000 2.537 75 G HA2 0.551 4.463 3.960 -0.079 0.000 0.323 75 G HA3 0.551 4.463 3.960 -0.079 0.000 0.323 75 G C 0.893 175.576 174.900 -0.362 0.000 1.207 75 G CA -0.574 44.526 45.100 0.001 0.000 0.976 75 G HN 1.022 nan 8.290 nan 0.000 0.487 76 G N -1.369 106.737 108.800 -1.156 0.000 2.509 76 G HA2 -0.101 3.812 3.960 -0.079 0.000 0.218 76 G HA3 -0.101 3.812 3.960 -0.079 0.000 0.218 76 G C 0.650 175.174 174.900 -0.627 0.000 1.124 76 G CA 0.666 45.215 45.100 -0.917 0.000 0.776 76 G HN 0.460 nan 8.290 nan 0.000 0.547 77 Y N -0.316 119.919 120.300 -0.108 0.000 2.607 77 Y HA 0.402 4.909 4.550 -0.072 0.000 0.266 77 Y C 1.751 177.651 175.900 -0.000 0.000 1.178 77 Y CA -0.321 57.778 58.100 -0.002 0.000 1.226 77 Y CB 0.650 39.151 38.460 0.068 0.000 1.144 77 Y HN 0.212 nan 8.280 nan 0.000 0.528 78 G N 0.066 108.903 108.800 0.061 0.000 2.141 78 G HA2 -0.271 3.642 3.960 -0.079 0.000 0.231 78 G HA3 -0.271 3.642 3.960 -0.079 0.000 0.231 78 G C -0.085 174.846 174.900 0.052 0.000 0.984 78 G CA -0.285 44.844 45.100 0.049 0.000 0.660 78 G HN 0.338 nan 8.290 nan 0.000 0.525 79 E N 0.406 120.659 120.200 0.087 0.000 2.437 79 E HA 0.482 4.785 4.350 -0.079 0.000 0.263 79 E C 0.561 177.139 176.600 -0.037 0.000 1.030 79 E CA 0.681 57.085 56.400 0.006 0.000 0.934 79 E CB 0.357 30.111 29.700 0.090 0.000 0.943 79 E HN 0.611 nan 8.360 nan 0.000 0.444 80 Q N 1.193 120.860 119.800 -0.223 0.000 2.331 80 Q HA 0.489 4.782 4.340 -0.079 0.000 0.272 80 Q C -1.411 174.425 176.000 -0.273 0.000 1.062 80 Q CA -0.609 55.137 55.803 -0.095 0.000 0.806 80 Q CB 1.662 30.391 28.738 -0.015 0.000 1.312 80 Q HN 0.475 nan 8.270 nan 0.000 0.431 81 Y N 0.572 120.982 120.300 0.184 0.000 2.499 81 Y HA 0.495 4.998 4.550 -0.078 0.000 0.347 81 Y C -0.956 175.179 175.900 0.391 0.000 0.987 81 Y CA -0.808 57.435 58.100 0.240 0.000 1.044 81 Y CB 1.852 40.365 38.460 0.089 0.000 1.245 81 Y HN 0.617 nan 8.280 nan 0.000 0.461 82 W N 2.842 124.353 121.300 0.352 0.000 2.573 82 W HA 0.647 5.259 4.660 -0.080 0.000 0.326 82 W C -1.403 175.226 176.519 0.183 0.000 1.049 82 W CA -0.846 56.631 57.345 0.219 0.000 1.220 82 W CB 2.089 31.621 29.460 0.121 0.000 1.373 82 W HN 0.461 nan 8.180 nan 0.000 0.507 83 S N 7.285 122.617 115.700 -0.614 0.000 2.756 83 S HA 0.359 4.782 4.470 -0.079 0.000 0.303 83 S C -1.613 172.158 174.600 -1.381 0.000 1.135 83 S CA -1.462 56.149 58.200 -0.982 0.000 1.066 83 S CB 1.951 64.623 63.200 -0.880 0.000 1.008 83 S HN 0.463 nan 8.310 nan 0.000 0.482 84 P HA 0.154 nan 4.420 nan 0.000 0.240 84 P C -0.227 176.773 177.300 -0.500 0.000 1.190 84 P CA 0.549 63.092 63.100 -0.928 0.000 0.781 84 P CB -0.118 31.302 31.700 -0.467 0.000 0.931 85 D N -2.279 117.835 120.400 -0.476 0.000 2.945 85 D HA 0.051 4.644 4.640 -0.079 0.000 0.366 85 D C -0.110 176.045 176.300 -0.242 0.000 1.352 85 D CA -0.958 52.867 54.000 -0.291 0.000 0.810 85 D CB -1.818 38.844 40.800 -0.230 0.000 1.170 85 D HN 0.175 nan 8.370 nan 0.000 0.461 86 H N 0.595 119.372 119.070 -0.490 0.000 2.756 86 H HA -0.307 4.201 4.556 -0.080 0.000 0.315 86 H C -0.509 174.539 175.328 -0.467 0.000 1.210 86 H CA 0.542 56.262 56.048 -0.546 0.000 1.150 86 H CB -1.175 28.417 29.762 -0.282 0.000 1.463 86 H HN 0.353 nan 8.280 nan 0.000 0.427 87 Y N -5.019 115.115 120.300 -0.277 0.000 4.929 87 Y HA -0.365 4.151 4.550 -0.057 0.000 0.252 87 Y C 1.703 177.346 175.900 -0.428 0.000 0.950 87 Y CA 1.008 58.838 58.100 -0.450 0.000 1.935 87 Y CB -2.146 36.383 38.460 0.114 0.000 1.440 87 Y HN 0.457 nan 8.280 nan 0.000 0.567 88 A N 0.004 122.670 122.820 -0.256 0.000 1.898 88 A HA 0.129 4.401 4.320 -0.079 0.000 0.216 88 A C 1.457 178.913 177.584 -0.214 0.000 1.181 88 A CA 2.030 53.965 52.037 -0.170 0.000 0.620 88 A CB -0.334 18.582 19.000 -0.141 0.000 0.819 88 A HN 0.749 nan 8.150 nan 0.000 0.442 89 T N -4.249 110.077 114.554 -0.379 0.000 2.906 89 T HA 0.692 4.994 4.350 -0.079 0.000 0.295 89 T C -0.862 173.495 174.700 -0.571 0.000 1.061 89 T CA -0.695 61.225 62.100 -0.300 0.000 1.000 89 T CB 1.512 70.281 68.868 -0.165 0.000 1.103 89 T HN 0.077 nan 8.240 nan 0.000 0.486 90 F N 0.269 120.202 119.950 -0.029 0.000 2.565 90 F HA 0.583 5.062 4.527 -0.079 0.000 0.313 90 F C 0.129 175.991 175.800 0.104 0.000 1.091 90 F CA -0.879 57.127 58.000 0.010 0.000 0.915 90 F CB 2.716 41.705 39.000 -0.018 0.000 1.208 90 F HN 0.530 nan 8.300 nan 0.000 0.453 91 Q N 1.436 121.476 119.800 0.400 0.000 2.321 91 Q HA 0.290 4.582 4.340 -0.079 0.000 0.270 91 Q C -1.115 175.119 176.000 0.390 0.000 1.032 91 Q CA -0.930 55.083 55.803 0.351 0.000 0.784 91 Q CB 2.895 31.840 28.738 0.345 0.000 1.264 91 Q HN 0.569 nan 8.270 nan 0.000 0.448 92 E N 2.781 123.155 120.200 0.290 0.000 2.316 92 E HA 0.168 4.471 4.350 -0.079 0.000 0.275 92 E C -0.874 175.758 176.600 0.052 0.000 1.029 92 E CA -0.252 56.215 56.400 0.112 0.000 0.871 92 E CB 0.659 30.389 29.700 0.051 0.000 1.022 92 E HN 0.470 nan 8.360 nan 0.000 0.418 93 I N 4.106 124.663 120.570 -0.021 0.000 2.352 93 I HA 0.028 4.151 4.170 -0.079 0.000 0.290 93 I C 0.138 176.233 176.117 -0.036 0.000 1.036 93 I CA -0.252 61.047 61.300 -0.002 0.000 1.336 93 I CB 0.772 38.774 38.000 0.003 0.000 1.407 93 I HN 0.489 nan 8.210 nan 0.000 0.497 94 D N 9.930 130.320 120.400 -0.017 0.000 2.352 94 D HA 0.143 4.736 4.640 -0.079 0.000 0.245 94 D C -1.503 174.782 176.300 -0.024 0.000 1.224 94 D CA -2.221 51.769 54.000 -0.018 0.000 0.879 94 D CB 1.286 42.084 40.800 -0.005 0.000 1.057 94 D HN 0.260 nan 8.370 nan 0.000 0.491 95 P HA -0.006 nan 4.420 nan 0.000 0.241 95 P C 0.702 177.989 177.300 -0.021 0.000 1.191 95 P CA 0.312 63.396 63.100 -0.027 0.000 0.771 95 P CB 0.335 32.021 31.700 -0.025 0.000 0.929 96 R N -0.509 119.981 120.500 -0.016 0.000 2.307 96 R HA 0.089 4.382 4.340 -0.079 0.000 0.199 96 R C 1.135 177.427 176.300 -0.014 0.000 1.000 96 R CA 0.423 56.515 56.100 -0.013 0.000 1.023 96 R CB -0.551 29.745 30.300 -0.008 0.000 0.908 96 R HN 0.371 nan 8.270 nan 0.000 0.473 97 c N 0.000 118.589 118.600 -0.018 0.000 2.653 97 c HA 0.000 4.523 4.570 -0.079 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 97 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568