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 3g20_1_A DATA FIRST_RESID 18 DATA SEQUENCE SLVVPNLMGN KDKADRQKVM SDLVALESTL DMYRLDNNRY PTTEQGLRAL DATA SEQUENCE VSKPTVQPEP RNYRQDGYIR RLPQDPWGGD YQLLNPGQYS DIDIFSPGPD DATA SEQUENCE GVPNTEDDIG NWTL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.601 174.600 0.001 0.000 1.055 18 S CA 0.000 58.201 58.200 0.001 0.000 1.107 18 S CB 0.000 63.201 63.200 0.001 0.000 0.593 19 L N 2.771 123.995 121.223 0.002 0.000 2.372 19 L HA 0.639 4.979 4.340 0.001 0.000 0.273 19 L C -0.997 175.874 176.870 0.002 0.000 0.989 19 L CA -0.407 54.434 54.840 0.002 0.000 0.841 19 L CB 1.521 43.581 42.059 0.002 0.000 1.225 19 L HN 0.039 nan 8.230 nan 0.000 0.414 20 V N 5.744 125.660 119.914 0.002 0.000 2.364 20 V HA 0.307 4.428 4.120 0.001 0.000 0.272 20 V C 0.189 176.285 176.094 0.003 0.000 1.036 20 V CA -0.786 61.515 62.300 0.002 0.000 0.880 20 V CB 1.464 33.288 31.823 0.002 0.000 0.991 20 V HN 0.432 nan 8.190 nan 0.000 0.460 21 V N 8.364 128.280 119.914 0.003 0.000 2.529 21 V HA 0.115 4.235 4.120 0.001 0.000 0.292 21 V C -1.752 174.345 176.094 0.005 0.000 1.028 21 V CA -1.040 61.262 62.300 0.004 0.000 1.074 21 V CB 0.608 32.434 31.823 0.004 0.000 0.958 21 V HN 0.787 nan 8.190 nan 0.000 0.481 22 P HA 0.139 nan 4.420 nan 0.000 0.264 22 P C 0.161 177.465 177.300 0.007 0.000 1.193 22 P CA 0.246 63.350 63.100 0.006 0.000 0.763 22 P CB 0.285 31.988 31.700 0.006 0.000 0.810 23 N N 1.378 120.083 118.700 0.008 0.000 2.142 23 N HA 0.024 4.765 4.740 0.001 0.000 0.233 23 N C 0.962 176.478 175.510 0.011 0.000 1.335 23 N CA -0.128 52.927 53.050 0.009 0.000 0.837 23 N CB 0.145 38.637 38.487 0.007 0.000 1.238 23 N HN 0.193 nan 8.380 nan 0.000 0.501 24 L N 0.921 122.151 121.223 0.011 0.000 1.971 24 L HA -0.054 4.286 4.340 0.001 0.000 0.215 24 L C 1.843 178.724 176.870 0.017 0.000 1.072 24 L CA 1.908 56.756 54.840 0.012 0.000 0.758 24 L CB -0.169 41.897 42.059 0.012 0.000 0.889 24 L HN 0.055 nan 8.230 nan 0.000 0.433 25 M N -0.886 118.727 119.600 0.021 0.000 2.288 25 M HA 0.085 4.566 4.480 0.001 0.000 0.266 25 M C 2.298 178.618 176.300 0.034 0.000 1.072 25 M CA 1.216 56.535 55.300 0.031 0.000 1.132 25 M CB -2.080 30.539 32.600 0.032 0.000 1.386 25 M HN 0.412 nan 8.290 nan 0.000 0.432 26 G N 1.072 109.887 108.800 0.026 0.000 2.440 26 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 26 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 26 G C 1.476 176.391 174.900 0.024 0.000 1.154 26 G CA 0.915 46.030 45.100 0.025 0.000 0.767 26 G HN 0.385 nan 8.290 nan 0.000 0.552 27 N N 0.383 119.094 118.700 0.018 0.000 2.188 27 N HA -0.054 4.686 4.740 0.001 0.000 0.184 27 N C 1.960 177.478 175.510 0.015 0.000 1.018 27 N CA 1.105 54.163 53.050 0.013 0.000 0.858 27 N CB -0.309 38.183 38.487 0.008 0.000 0.989 27 N HN 0.451 nan 8.380 nan 0.000 0.426 28 K N 0.864 121.277 120.400 0.021 0.000 2.057 28 K HA -0.134 4.187 4.320 0.001 0.000 0.207 28 K C 0.852 177.477 176.600 0.042 0.000 1.049 28 K CA 1.437 57.738 56.287 0.024 0.000 0.931 28 K CB 0.039 32.561 32.500 0.036 0.000 0.714 28 K HN -0.010 nan 8.250 nan 0.000 0.440 29 D N 0.723 121.161 120.400 0.063 0.000 2.117 29 D HA -0.138 4.502 4.640 0.001 0.000 0.197 29 D C 1.854 178.194 176.300 0.067 0.000 0.987 29 D CA 0.990 55.045 54.000 0.091 0.000 0.829 29 D CB 0.043 40.892 40.800 0.081 0.000 0.961 29 D HN 0.141 nan 8.370 nan 0.000 0.460 30 K N 0.704 121.126 120.400 0.037 0.000 2.057 30 K HA 0.023 4.343 4.320 0.001 0.000 0.206 30 K C 2.047 178.653 176.600 0.009 0.000 1.050 30 K CA 0.807 57.108 56.287 0.022 0.000 0.935 30 K CB -0.427 32.081 32.500 0.013 0.000 0.715 30 K HN 0.065 nan 8.250 nan 0.000 0.439 31 A N 2.075 124.895 122.820 -0.000 0.000 1.877 31 A HA -0.193 4.128 4.320 0.001 0.000 0.216 31 A C 1.813 179.372 177.584 -0.043 0.000 1.186 31 A CA 1.916 53.940 52.037 -0.022 0.000 0.620 31 A CB -0.410 18.573 19.000 -0.030 0.000 0.822 31 A HN 0.200 nan 8.150 nan 0.000 0.443 32 D N -0.540 119.833 120.400 -0.043 0.000 2.117 32 D HA -0.115 4.526 4.640 0.001 0.000 0.197 32 D C 2.200 178.486 176.300 -0.023 0.000 0.987 32 D CA 1.092 55.028 54.000 -0.107 0.000 0.829 32 D CB -0.348 40.401 40.800 -0.086 0.000 0.961 32 D HN 0.430 nan 8.370 nan 0.000 0.460 33 R N 0.402 120.934 120.500 0.054 0.000 2.096 33 R HA -0.115 4.225 4.340 0.001 0.000 0.235 33 R C 2.321 178.633 176.300 0.021 0.000 1.127 33 R CA 0.911 57.051 56.100 0.066 0.000 0.968 33 R CB -0.213 30.121 30.300 0.057 0.000 0.861 33 R HN 0.288 nan 8.270 nan 0.000 0.440 34 Q N 1.219 121.019 119.800 -0.001 0.000 2.124 34 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 34 Q C 2.051 178.039 176.000 -0.020 0.000 0.977 34 Q CA 1.718 57.513 55.803 -0.014 0.000 0.850 34 Q CB 0.075 28.802 28.738 -0.018 0.000 0.901 34 Q HN 0.177 nan 8.270 nan 0.000 0.429 35 K N -0.475 119.906 120.400 -0.032 0.000 2.025 35 K HA -0.118 4.203 4.320 0.001 0.000 0.207 35 K C 1.930 178.535 176.600 0.008 0.000 1.049 35 K CA 1.349 57.615 56.287 -0.034 0.000 0.933 35 K CB -0.026 32.427 32.500 -0.078 0.000 0.714 35 K HN 0.100 nan 8.250 nan 0.000 0.438 36 V N 1.612 121.553 119.914 0.045 0.000 2.255 36 V HA -0.312 3.809 4.120 0.001 0.000 0.247 36 V C 2.529 178.658 176.094 0.058 0.000 1.051 36 V CA 1.782 64.170 62.300 0.147 0.000 1.018 36 V CB -0.407 31.534 31.823 0.197 0.000 0.641 36 V HN 0.431 nan 8.190 nan 0.000 0.445 37 M N -0.232 119.374 119.600 0.010 0.000 2.159 37 M HA -0.129 4.352 4.480 0.001 0.000 0.263 37 M C 2.400 178.668 176.300 -0.053 0.000 1.063 37 M CA 1.723 57.002 55.300 -0.034 0.000 1.110 37 M CB -1.528 31.050 32.600 -0.036 0.000 1.374 37 M HN 0.397 nan 8.290 nan 0.000 0.411 38 S N 0.818 116.491 115.700 -0.044 0.000 2.368 38 S HA -0.145 4.326 4.470 0.001 0.000 0.225 38 S C 1.501 176.048 174.600 -0.088 0.000 1.030 38 S CA 1.325 59.492 58.200 -0.054 0.000 0.999 38 S CB -0.326 62.850 63.200 -0.041 0.000 0.844 38 S HN 0.422 nan 8.310 nan 0.000 0.459 39 D N 1.572 121.905 120.400 -0.113 0.000 2.117 39 D HA -0.027 4.614 4.640 0.001 0.000 0.197 39 D C 1.932 178.035 176.300 -0.327 0.000 0.987 39 D CA 0.772 54.629 54.000 -0.239 0.000 0.829 39 D CB -0.407 40.191 40.800 -0.336 0.000 0.961 39 D HN 0.302 nan 8.370 nan 0.000 0.460 40 L N 0.345 121.406 121.223 -0.270 0.000 2.046 40 L HA -0.139 4.201 4.340 0.001 0.000 0.208 40 L C 2.561 179.340 176.870 -0.151 0.000 1.077 40 L CA 0.594 55.298 54.840 -0.226 0.000 0.747 40 L CB -0.428 41.549 42.059 -0.136 0.000 0.896 40 L HN -0.054 nan 8.230 nan 0.000 0.432 41 V N 0.224 120.071 119.914 -0.111 0.000 2.343 41 V HA -0.308 3.813 4.120 0.001 0.000 0.247 41 V C 2.771 178.821 176.094 -0.074 0.000 1.051 41 V CA 1.897 64.151 62.300 -0.076 0.000 1.036 41 V CB -0.907 30.882 31.823 -0.055 0.000 0.654 41 V HN 0.489 nan 8.190 nan 0.000 0.451 42 A N -0.395 122.371 122.820 -0.090 0.000 1.902 42 A HA -0.132 4.189 4.320 0.001 0.000 0.217 42 A C 2.222 179.759 177.584 -0.078 0.000 1.181 42 A CA 1.676 53.669 52.037 -0.073 0.000 0.623 42 A CB -0.509 18.445 19.000 -0.078 0.000 0.818 42 A HN 0.496 nan 8.150 nan 0.000 0.443 43 L N -0.698 120.446 121.223 -0.131 0.000 2.046 43 L HA -0.211 4.129 4.340 0.001 0.000 0.208 43 L C 2.657 179.472 176.870 -0.092 0.000 1.077 43 L CA 1.628 56.391 54.840 -0.128 0.000 0.747 43 L CB -0.606 41.329 42.059 -0.207 0.000 0.896 43 L HN 0.485 nan 8.230 nan 0.000 0.432 44 E N -0.298 119.847 120.200 -0.092 0.000 2.051 44 E HA -0.191 4.159 4.350 0.001 0.000 0.192 44 E C 2.325 178.914 176.600 -0.018 0.000 0.991 44 E CA 1.556 57.912 56.400 -0.073 0.000 0.799 44 E CB -0.053 29.609 29.700 -0.063 0.000 0.748 44 E HN 0.384 nan 8.360 nan 0.000 0.449 45 S N 0.409 116.104 115.700 -0.009 0.000 2.370 45 S HA -0.149 4.322 4.470 0.001 0.000 0.226 45 S C 2.147 176.773 174.600 0.044 0.000 1.033 45 S CA 1.609 59.822 58.200 0.021 0.000 1.011 45 S CB -0.366 62.840 63.200 0.011 0.000 0.852 45 S HN 0.304 nan 8.310 nan 0.000 0.457 46 T N 2.818 117.392 114.554 0.033 0.000 2.737 46 T HA 0.043 4.393 4.350 0.001 0.000 0.265 46 T C 1.795 176.533 174.700 0.064 0.000 1.038 46 T CA 0.953 63.094 62.100 0.068 0.000 1.144 46 T CB -0.480 68.423 68.868 0.058 0.000 0.866 46 T HN 0.225 nan 8.240 nan 0.000 0.434 47 L N 1.035 122.278 121.223 0.032 0.000 2.079 47 L HA -0.155 4.186 4.340 0.001 0.000 0.210 47 L C 2.432 179.467 176.870 0.274 0.000 1.081 47 L CA 1.200 56.089 54.840 0.082 0.000 0.752 47 L CB -0.590 41.437 42.059 -0.054 0.000 0.896 47 L HN 0.155 nan 8.230 nan 0.000 0.433 48 D N -0.459 120.074 120.400 0.222 0.000 2.144 48 D HA -0.170 4.470 4.640 0.001 0.000 0.199 48 D C 2.339 178.697 176.300 0.096 0.000 0.984 48 D CA 1.266 55.392 54.000 0.209 0.000 0.834 48 D CB -0.094 40.792 40.800 0.144 0.000 0.955 48 D HN 0.320 nan 8.370 nan 0.000 0.465 49 M N -0.738 118.908 119.600 0.077 0.000 2.117 49 M HA -0.169 4.311 4.480 0.001 0.000 0.262 49 M C 2.174 178.421 176.300 -0.088 0.000 1.065 49 M CA 1.097 56.434 55.300 0.063 0.000 1.114 49 M CB -0.426 32.278 32.600 0.174 0.000 1.361 49 M HN 0.057 nan 8.290 nan 0.000 0.408 50 Y N 0.962 120.977 120.300 -0.474 0.000 2.128 50 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 50 Y C 2.658 178.337 175.900 -0.369 0.000 1.154 50 Y CA 1.964 59.573 58.100 -0.818 0.000 1.149 50 Y CB -0.187 37.891 38.460 -0.636 0.000 0.976 50 Y HN 0.087 nan 8.280 nan 0.000 0.505 51 R N 0.114 120.621 120.500 0.012 0.000 2.092 51 R HA -0.145 4.196 4.340 0.001 0.000 0.231 51 R C 2.195 178.407 176.300 -0.147 0.000 1.119 51 R CA 1.578 57.591 56.100 -0.144 0.000 0.970 51 R CB -0.404 29.655 30.300 -0.402 0.000 0.864 51 R HN 0.458 nan 8.270 nan 0.000 0.440 52 L N 0.583 121.751 121.223 -0.092 0.000 2.079 52 L HA -0.222 4.118 4.340 0.001 0.000 0.210 52 L C 1.819 178.646 176.870 -0.072 0.000 1.081 52 L CA 1.339 56.141 54.840 -0.062 0.000 0.752 52 L CB -0.365 41.683 42.059 -0.018 0.000 0.896 52 L HN 0.234 nan 8.230 nan 0.000 0.433 53 D N -0.458 119.883 120.400 -0.098 0.000 2.120 53 D HA -0.096 4.544 4.640 0.001 0.000 0.202 53 D C 1.671 177.888 176.300 -0.138 0.000 0.972 53 D CA 1.076 55.019 54.000 -0.095 0.000 0.837 53 D CB -0.049 40.712 40.800 -0.065 0.000 0.989 53 D HN 0.267 nan 8.370 nan 0.000 0.469 54 N N 0.315 118.875 118.700 -0.233 0.000 2.205 54 N HA 0.023 4.763 4.740 0.001 0.000 0.201 54 N C -0.198 175.233 175.510 -0.131 0.000 1.128 54 N CA -0.007 52.910 53.050 -0.222 0.000 0.867 54 N CB 0.672 38.887 38.487 -0.453 0.000 0.996 54 N HN 0.074 nan 8.380 nan 0.000 0.503 55 N N 0.793 119.417 118.700 -0.128 0.000 2.800 55 N HA -0.190 4.551 4.740 0.001 0.000 0.250 55 N C -0.282 175.162 175.510 -0.111 0.000 1.078 55 N CA 1.041 54.027 53.050 -0.107 0.000 0.804 55 N CB -0.747 37.699 38.487 -0.069 0.000 1.135 55 N HN 0.620 nan 8.380 nan 0.000 0.565 56 R N -2.292 118.143 120.500 -0.109 0.000 2.728 56 R HA 0.514 4.855 4.340 0.001 0.000 0.274 56 R C -1.427 174.853 176.300 -0.035 0.000 1.030 56 R CA -0.902 55.137 56.100 -0.102 0.000 0.876 56 R CB 0.507 30.819 30.300 0.020 0.000 1.259 56 R HN -0.141 nan 8.270 nan 0.000 0.468 57 Y N 0.054 120.427 120.300 0.123 0.000 2.354 57 Y HA 0.438 4.989 4.550 0.002 0.000 0.322 57 Y C -1.955 173.938 175.900 -0.012 0.000 1.253 57 Y CA -2.515 55.608 58.100 0.038 0.000 1.272 57 Y CB 0.578 39.026 38.460 -0.020 0.000 1.255 57 Y HN 0.439 nan 8.280 nan 0.000 0.500 58 P HA -0.018 nan 4.420 nan 0.000 0.266 58 P C -0.192 177.122 177.300 0.024 0.000 1.193 58 P CA -0.022 63.020 63.100 -0.096 0.000 0.770 58 P CB 0.252 31.788 31.700 -0.273 0.000 0.836 59 T N -0.885 113.697 114.554 0.047 0.000 2.766 59 T HA 0.056 4.407 4.350 0.001 0.000 0.295 59 T C 1.308 176.023 174.700 0.025 0.000 1.024 59 T CA -0.041 62.087 62.100 0.046 0.000 1.018 59 T CB -0.293 68.603 68.868 0.047 0.000 1.002 59 T HN 0.289 nan 8.240 nan 0.000 0.532 60 T N 0.155 114.728 114.554 0.031 0.000 2.720 60 T HA -0.141 4.209 4.350 0.001 0.000 0.268 60 T C 1.754 176.464 174.700 0.018 0.000 1.037 60 T CA 1.823 63.939 62.100 0.027 0.000 1.144 60 T CB -0.460 68.431 68.868 0.038 0.000 0.864 60 T HN 0.841 nan 8.240 nan 0.000 0.444 61 E N 0.743 120.955 120.200 0.020 0.000 2.077 61 E HA -0.195 4.155 4.350 0.001 0.000 0.193 61 E C 2.320 178.928 176.600 0.013 0.000 0.989 61 E CA 1.104 57.514 56.400 0.017 0.000 0.800 61 E CB -0.033 29.678 29.700 0.019 0.000 0.746 61 E HN 0.571 nan 8.360 nan 0.000 0.452 62 Q N -0.199 119.611 119.800 0.016 0.000 2.079 62 Q HA 0.018 4.358 4.340 0.001 0.000 0.200 62 Q C 1.137 177.135 176.000 -0.004 0.000 0.974 62 Q CA 0.683 56.495 55.803 0.015 0.000 0.840 62 Q CB -0.107 28.650 28.738 0.031 0.000 0.898 62 Q HN 0.395 nan 8.270 nan 0.000 0.430 63 G N -0.010 108.778 108.800 -0.020 0.000 2.752 63 G HA2 -0.319 3.642 3.960 0.001 0.000 0.234 63 G HA3 -0.319 3.642 3.960 0.001 0.000 0.234 63 G C 0.299 175.165 174.900 -0.057 0.000 1.367 63 G CA -0.116 44.964 45.100 -0.033 0.000 0.879 63 G HN 0.264 nan 8.290 nan 0.000 0.563 64 L N -0.595 120.600 121.223 -0.047 0.000 2.191 64 L HA -0.065 4.275 4.340 0.001 0.000 0.212 64 L C 3.003 179.871 176.870 -0.003 0.000 1.103 64 L CA 1.737 56.551 54.840 -0.043 0.000 0.769 64 L CB -0.397 41.648 42.059 -0.024 0.000 0.908 64 L HN 0.591 nan 8.230 nan 0.000 0.438 65 R N 1.036 121.543 120.500 0.012 0.000 2.152 65 R HA -0.124 4.216 4.340 0.001 0.000 0.232 65 R C 2.140 178.487 176.300 0.078 0.000 1.117 65 R CA 1.379 57.504 56.100 0.042 0.000 0.981 65 R CB -0.599 29.719 30.300 0.030 0.000 0.870 65 R HN 0.311 nan 8.270 nan 0.000 0.451 66 A N 0.232 123.089 122.820 0.062 0.000 2.024 66 A HA -0.108 4.212 4.320 0.001 0.000 0.220 66 A C 2.017 179.808 177.584 0.345 0.000 1.164 66 A CA 1.410 53.536 52.037 0.148 0.000 0.643 66 A CB -0.531 18.493 19.000 0.041 0.000 0.806 66 A HN 0.379 nan 8.150 nan 0.000 0.451 67 L N -1.049 120.303 121.223 0.216 0.000 2.313 67 L HA -0.070 4.271 4.340 0.001 0.000 0.214 67 L C 2.205 179.304 176.870 0.383 0.000 1.119 67 L CA 0.355 55.395 54.840 0.333 0.000 0.809 67 L CB -0.326 41.823 42.059 0.150 0.000 0.933 67 L HN 0.225 nan 8.230 nan 0.000 0.449 68 V N -1.376 118.703 119.914 0.275 0.000 2.331 68 V HA 0.006 4.127 4.120 0.001 0.000 0.242 68 V C 1.001 177.251 176.094 0.261 0.000 1.034 68 V CA 1.197 63.623 62.300 0.209 0.000 1.027 68 V CB 0.151 32.049 31.823 0.125 0.000 0.667 68 V HN 0.574 nan 8.190 nan 0.000 0.457 69 S N -1.273 114.580 115.700 0.256 0.000 2.579 69 S HA 0.441 4.912 4.470 0.001 0.000 0.272 69 S C -0.816 173.744 174.600 -0.066 0.000 1.141 69 S CA -0.814 57.493 58.200 0.178 0.000 0.843 69 S CB 2.014 65.257 63.200 0.072 0.000 1.122 69 S HN 0.246 nan 8.310 nan 0.000 0.468 70 K N 1.768 121.849 120.400 -0.532 0.000 2.484 70 K HA 0.197 4.517 4.320 0.001 0.000 0.280 70 K C -2.126 174.292 176.600 -0.302 0.000 1.013 70 K CA -1.027 54.721 56.287 -0.898 0.000 1.029 70 K CB -0.043 31.963 32.500 -0.823 0.000 0.902 70 K HN 0.432 nan 8.250 nan 0.000 0.481 71 P HA -0.026 nan 4.420 nan 0.000 0.270 71 P C 0.051 177.319 177.300 -0.052 0.000 1.223 71 P CA -0.070 63.001 63.100 -0.048 0.000 0.785 71 P CB 0.637 32.350 31.700 0.022 0.000 0.923 72 T N -3.028 111.512 114.554 -0.025 0.000 3.086 72 T HA 0.279 4.630 4.350 0.001 0.000 0.250 72 T C 0.622 175.318 174.700 -0.006 0.000 1.074 72 T CA -0.197 61.891 62.100 -0.019 0.000 0.988 72 T CB -0.649 68.211 68.868 -0.014 0.000 0.988 72 T HN 0.342 nan 8.240 nan 0.000 0.530 73 V N -1.927 117.989 119.914 0.003 0.000 2.960 73 V HA 0.626 4.747 4.120 0.001 0.000 0.315 73 V C -0.484 175.622 176.094 0.020 0.000 1.087 73 V CA -1.377 60.929 62.300 0.011 0.000 0.982 73 V CB 1.966 33.798 31.823 0.015 0.000 1.039 73 V HN 0.053 nan 8.190 nan 0.000 0.437 74 Q N 2.177 121.990 119.800 0.021 0.000 2.454 74 Q HA 0.338 4.679 4.340 0.001 0.000 0.247 74 Q C -2.376 173.647 176.000 0.038 0.000 1.028 74 Q CA -1.342 54.478 55.803 0.028 0.000 0.910 74 Q CB 0.460 29.211 28.738 0.022 0.000 1.276 74 Q HN 0.706 nan 8.270 nan 0.000 0.489 75 P HA 0.057 nan 4.420 nan 0.000 0.276 75 P C -0.539 176.797 177.300 0.059 0.000 1.253 75 P CA -0.014 63.115 63.100 0.048 0.000 0.766 75 P CB 0.403 32.135 31.700 0.053 0.000 0.845 76 E N 5.982 126.206 120.200 0.041 0.000 2.351 76 E HA 0.093 4.444 4.350 0.001 0.000 0.266 76 E C -1.718 174.910 176.600 0.048 0.000 1.031 76 E CA -1.879 54.543 56.400 0.036 0.000 0.911 76 E CB 0.163 29.873 29.700 0.017 0.000 0.986 76 E HN 0.333 nan 8.360 nan 0.000 0.446 77 P HA -0.002 nan 4.420 nan 0.000 0.267 77 P C -0.473 176.856 177.300 0.049 0.000 1.205 77 P CA 0.224 63.357 63.100 0.055 0.000 0.765 77 P CB 0.790 32.545 31.700 0.093 0.000 0.828 78 R N 2.007 122.517 120.500 0.016 0.000 2.246 78 R HA 0.124 4.464 4.340 0.001 0.000 0.199 78 R C 0.406 176.721 176.300 0.024 0.000 0.984 78 R CA 0.506 56.617 56.100 0.018 0.000 1.015 78 R CB 0.104 30.405 30.300 0.002 0.000 0.930 78 R HN 0.472 nan 8.270 nan 0.000 0.475 79 N N -0.081 118.631 118.700 0.020 0.000 2.622 79 N HA -0.005 4.735 4.740 0.001 0.000 0.304 79 N C -1.533 174.006 175.510 0.049 0.000 1.844 79 N CA -0.237 52.825 53.050 0.020 0.000 0.886 79 N CB 0.674 39.151 38.487 -0.017 0.000 1.366 79 N HN 0.103 nan 8.380 nan 0.000 0.491 80 Y N 2.109 122.407 120.300 -0.004 0.000 2.480 80 Y HA 0.160 4.710 4.550 0.001 0.000 0.341 80 Y C 0.668 176.578 175.900 0.017 0.000 1.031 80 Y CA -0.413 57.721 58.100 0.057 0.000 1.295 80 Y CB 0.405 38.900 38.460 0.058 0.000 1.162 80 Y HN -0.044 nan 8.280 nan 0.000 0.523 81 R N 4.829 125.116 120.500 -0.353 0.000 2.538 81 R HA -0.112 4.229 4.340 0.001 0.000 0.282 81 R C 1.434 177.654 176.300 -0.133 0.000 1.009 81 R CA 0.311 56.216 56.100 -0.325 0.000 1.063 81 R CB 0.430 30.343 30.300 -0.644 0.000 0.945 81 R HN 0.840 nan 8.270 nan 0.000 0.414 82 Q N 2.137 121.925 119.800 -0.020 0.000 2.197 82 Q HA -0.238 4.103 4.340 0.001 0.000 0.207 82 Q C 0.396 176.412 176.000 0.027 0.000 0.984 82 Q CA 1.698 57.531 55.803 0.051 0.000 0.869 82 Q CB 0.224 28.974 28.738 0.019 0.000 0.906 82 Q HN 0.578 nan 8.270 nan 0.000 0.426 83 D N -0.486 119.869 120.400 -0.076 0.000 2.349 83 D HA 0.104 4.744 4.640 0.001 0.000 0.224 83 D C 0.834 177.068 176.300 -0.109 0.000 1.029 83 D CA 0.908 54.861 54.000 -0.079 0.000 0.879 83 D CB 0.287 41.025 40.800 -0.103 0.000 0.906 83 D HN 0.449 nan 8.370 nan 0.000 0.528 84 G N 0.569 109.240 108.800 -0.215 0.000 2.698 84 G HA2 -0.323 3.638 3.960 0.001 0.000 0.233 84 G HA3 -0.323 3.638 3.960 0.001 0.000 0.233 84 G C 0.022 174.540 174.900 -0.637 0.000 1.352 84 G CA -0.156 44.773 45.100 -0.285 0.000 0.879 84 G HN 0.284 nan 8.290 nan 0.000 0.567 85 Y N -0.744 119.551 120.300 -0.009 0.000 2.430 85 Y HA 0.642 5.193 4.550 0.001 0.000 0.248 85 Y C 1.271 177.184 175.900 0.020 0.000 1.108 85 Y CA 0.431 58.529 58.100 -0.004 0.000 1.264 85 Y CB 0.790 39.275 38.460 0.042 0.000 1.172 85 Y HN 0.617 nan 8.280 nan 0.000 0.520 86 I N -0.663 119.984 120.570 0.128 0.000 2.775 86 I HA 0.231 4.401 4.170 0.001 0.000 0.295 86 I C 0.607 176.759 176.117 0.059 0.000 1.287 86 I CA -0.777 60.572 61.300 0.081 0.000 1.029 86 I CB 1.865 39.915 38.000 0.084 0.000 1.282 86 I HN -0.133 nan 8.210 nan 0.000 0.426 87 R N 4.514 125.036 120.500 0.035 0.000 2.073 87 R HA 0.180 4.520 4.340 0.001 0.000 0.229 87 R C -0.191 176.130 176.300 0.036 0.000 1.120 87 R CA 1.090 57.207 56.100 0.029 0.000 0.967 87 R CB 0.344 30.654 30.300 0.016 0.000 0.862 87 R HN 0.584 nan 8.270 nan 0.000 0.436 88 R N -0.230 120.290 120.500 0.034 0.000 2.668 88 R HA 0.342 4.683 4.340 0.001 0.000 0.272 88 R C -1.278 175.044 176.300 0.037 0.000 1.019 88 R CA -0.858 55.263 56.100 0.036 0.000 0.894 88 R CB 1.691 32.007 30.300 0.028 0.000 1.228 88 R HN -0.027 nan 8.270 nan 0.000 0.460 89 L N 3.514 124.763 121.223 0.045 0.000 2.331 89 L HA 0.383 4.724 4.340 0.001 0.000 0.278 89 L C -1.598 175.313 176.870 0.067 0.000 1.106 89 L CA -1.759 53.111 54.840 0.051 0.000 0.824 89 L CB 0.509 42.606 42.059 0.063 0.000 1.142 89 L HN 0.378 nan 8.230 nan 0.000 0.443 90 P HA 0.187 nan 4.420 nan 0.000 0.274 90 P C -1.269 176.170 177.300 0.232 0.000 1.237 90 P CA -0.554 62.618 63.100 0.119 0.000 0.793 90 P CB 0.928 32.677 31.700 0.082 0.000 0.977 91 Q N 0.293 120.193 119.800 0.167 0.000 2.215 91 Q HA 0.315 4.656 4.340 0.001 0.000 0.256 91 Q C -0.026 176.034 176.000 0.101 0.000 0.972 91 Q CA -0.773 55.092 55.803 0.103 0.000 0.889 91 Q CB 0.875 29.630 28.738 0.029 0.000 1.281 91 Q HN 0.513 nan 8.270 nan 0.000 0.456 92 D N 0.068 120.389 120.400 -0.131 0.000 2.414 92 D HA 0.072 4.713 4.640 0.001 0.000 0.251 92 D C -1.960 174.259 176.300 -0.135 0.000 1.252 92 D CA -1.698 52.225 54.000 -0.129 0.000 0.999 92 D CB -0.021 40.624 40.800 -0.258 0.000 1.093 92 D HN 0.143 nan 8.370 nan 0.000 0.515 93 P HA -0.021 nan 4.420 nan 0.000 0.228 93 P C 0.298 177.198 177.300 -0.667 0.000 1.151 93 P CA 0.873 63.573 63.100 -0.668 0.000 0.770 93 P CB 0.041 31.072 31.700 -1.115 0.000 0.786 94 W N -1.384 119.887 121.300 -0.047 0.000 3.239 94 W HA 0.429 5.089 4.660 -0.001 0.000 0.368 94 W C 0.894 177.385 176.519 -0.047 0.000 1.154 94 W CA 0.310 57.630 57.345 -0.042 0.000 1.860 94 W CB -0.417 29.017 29.460 -0.043 0.000 1.094 94 W HN 0.114 nan 8.180 nan 0.000 0.643 95 G N 0.838 109.690 108.800 0.086 0.000 2.159 95 G HA2 -0.235 3.725 3.960 0.001 0.000 0.256 95 G HA3 -0.235 3.725 3.960 0.001 0.000 0.256 95 G C 0.529 175.449 174.900 0.034 0.000 0.977 95 G CA -0.039 45.087 45.100 0.045 0.000 0.652 95 G HN 0.426 nan 8.290 nan 0.000 0.531 96 G N -0.764 108.060 108.800 0.039 0.000 2.528 96 G HA2 0.523 4.484 3.960 0.001 0.000 0.289 96 G HA3 0.523 4.484 3.960 0.001 0.000 0.289 96 G C -0.665 174.161 174.900 -0.123 0.000 1.192 96 G CA -0.221 44.863 45.100 -0.026 0.000 0.921 96 G HN 0.160 nan 8.290 nan 0.000 0.512 97 D N -0.258 120.069 120.400 -0.122 0.000 2.198 97 D HA 0.249 4.889 4.640 0.001 0.000 0.245 97 D C -0.324 175.847 176.300 -0.215 0.000 1.079 97 D CA 0.091 54.021 54.000 -0.116 0.000 0.854 97 D CB 1.219 41.989 40.800 -0.050 0.000 1.148 97 D HN 0.220 nan 8.370 nan 0.000 0.456 98 Y N 1.210 121.470 120.300 -0.067 0.000 2.578 98 Y HA 0.023 4.573 4.550 0.000 0.000 0.339 98 Y C 1.285 177.042 175.900 -0.238 0.000 1.231 98 Y CA 0.326 58.345 58.100 -0.136 0.000 1.461 98 Y CB 0.568 38.970 38.460 -0.097 0.000 1.323 98 Y HN 0.040 nan 8.280 nan 0.000 0.590 99 Q N 3.049 122.653 119.800 -0.327 0.000 2.348 99 Q HA 0.598 4.939 4.340 0.001 0.000 0.271 99 Q C -1.248 174.485 176.000 -0.446 0.000 1.067 99 Q CA -1.052 54.417 55.803 -0.558 0.000 0.839 99 Q CB 3.095 31.114 28.738 -1.198 0.000 1.354 99 Q HN 0.739 nan 8.270 nan 0.000 0.447 100 L N 1.878 122.976 121.223 -0.209 0.000 2.408 100 L HA 0.633 4.974 4.340 0.001 0.000 0.268 100 L C -1.872 175.041 176.870 0.070 0.000 0.986 100 L CA -1.021 53.796 54.840 -0.038 0.000 0.820 100 L CB 1.876 43.906 42.059 -0.048 0.000 1.303 100 L HN 0.521 nan 8.230 nan 0.000 0.411 101 L N 4.761 126.082 121.223 0.163 0.000 2.409 101 L HA 0.605 4.946 4.340 0.001 0.000 0.272 101 L C -1.496 175.431 176.870 0.095 0.000 0.980 101 L CA -0.073 54.859 54.840 0.153 0.000 0.826 101 L CB 1.656 43.850 42.059 0.225 0.000 1.268 101 L HN 0.692 nan 8.230 nan 0.000 0.407 102 N N 5.711 124.451 118.700 0.066 0.000 2.448 102 N HA 0.594 5.334 4.740 0.001 0.000 0.279 102 N C -2.839 172.701 175.510 0.049 0.000 1.025 102 N CA -1.456 51.629 53.050 0.059 0.000 0.898 102 N CB 2.178 40.704 38.487 0.066 0.000 1.303 102 N HN 0.431 nan 8.380 nan 0.000 0.495 103 P HA 0.324 nan 4.420 nan 0.000 0.281 103 P C 0.225 177.539 177.300 0.023 0.000 1.249 103 P CA -0.381 62.743 63.100 0.040 0.000 0.810 103 P CB 0.968 32.684 31.700 0.026 0.000 1.008 104 G N 0.584 109.404 108.800 0.032 0.000 2.539 104 G HA2 0.068 4.029 3.960 0.001 0.000 0.258 104 G HA3 0.068 4.029 3.960 0.001 0.000 0.258 104 G C 0.648 175.504 174.900 -0.074 0.000 1.202 104 G CA -0.315 44.799 45.100 0.024 0.000 0.851 104 G HN 0.664 nan 8.290 nan 0.000 0.556 105 Q N -0.152 119.526 119.800 -0.203 0.000 2.123 105 Q HA -0.066 4.275 4.340 0.001 0.000 0.199 105 Q C 1.064 176.748 176.000 -0.526 0.000 0.966 105 Q CA 1.473 56.994 55.803 -0.470 0.000 0.845 105 Q CB -0.060 28.193 28.738 -0.808 0.000 0.907 105 Q HN 0.715 nan 8.270 nan 0.000 0.439 106 Y N -1.052 119.227 120.300 -0.035 0.000 2.483 106 Y HA 0.399 4.950 4.550 0.002 0.000 0.258 106 Y C 0.513 176.453 175.900 0.066 0.000 1.083 106 Y CA -0.281 57.831 58.100 0.021 0.000 1.283 106 Y CB 1.194 39.697 38.460 0.073 0.000 1.178 106 Y HN -0.092 nan 8.280 nan 0.000 0.515 107 S N -1.020 114.800 115.700 0.199 0.000 2.720 107 S HA 0.142 4.613 4.470 0.001 0.000 0.287 107 S C 0.014 174.668 174.600 0.090 0.000 1.168 107 S CA -0.728 57.557 58.200 0.141 0.000 0.832 107 S CB 1.520 64.808 63.200 0.147 0.000 1.166 107 S HN -0.006 nan 8.310 nan 0.000 0.493 108 D N 0.604 121.054 120.400 0.083 0.000 2.149 108 D HA -0.070 4.571 4.640 0.001 0.000 0.194 108 D C 0.193 176.520 176.300 0.046 0.000 1.001 108 D CA 1.571 55.631 54.000 0.099 0.000 0.849 108 D CB 0.084 41.008 40.800 0.208 0.000 0.939 108 D HN 0.224 nan 8.370 nan 0.000 0.449 109 I N 1.195 121.746 120.570 -0.031 0.000 2.499 109 I HA 0.146 4.316 4.170 0.001 0.000 0.288 109 I C -0.763 175.404 176.117 0.083 0.000 1.048 109 I CA -0.778 60.501 61.300 -0.036 0.000 1.062 109 I CB 1.986 39.840 38.000 -0.242 0.000 1.238 109 I HN -0.287 nan 8.210 nan 0.000 0.426 110 D N 6.975 127.493 120.400 0.197 0.000 2.277 110 D HA 0.534 5.174 4.640 0.001 0.000 0.249 110 D C -0.093 176.473 176.300 0.442 0.000 1.134 110 D CA 0.186 54.435 54.000 0.415 0.000 0.863 110 D CB 1.790 42.871 40.800 0.468 0.000 1.143 110 D HN 0.285 nan 8.370 nan 0.000 0.458 111 I N 3.014 123.837 120.570 0.423 0.000 2.498 111 I HA 0.492 4.662 4.170 0.001 0.000 0.290 111 I C -0.666 175.673 176.117 0.370 0.000 1.032 111 I CA -1.023 60.432 61.300 0.259 0.000 1.073 111 I CB 1.096 39.125 38.000 0.049 0.000 1.251 111 I HN 0.224 nan 8.210 nan 0.000 0.426 112 F N 2.537 122.581 119.950 0.158 0.000 2.641 112 F HA 0.615 5.142 4.527 0.000 0.000 0.308 112 F C -0.483 175.430 175.800 0.188 0.000 1.105 112 F CA -1.039 57.028 58.000 0.111 0.000 0.964 112 F CB 1.375 40.450 39.000 0.125 0.000 1.294 112 F HN 0.320 nan 8.300 nan 0.000 0.442 113 S N 1.579 117.439 115.700 0.268 0.000 2.565 113 S HA 0.455 4.926 4.470 0.001 0.000 0.274 113 S C -1.932 172.749 174.600 0.136 0.000 1.309 113 S CA -1.284 56.912 58.200 -0.007 0.000 1.043 113 S CB 1.169 64.398 63.200 0.048 0.000 0.939 113 S HN 0.535 nan 8.310 nan 0.000 0.504 114 P HA 0.176 nan 4.420 nan 0.000 0.230 114 P C 0.895 178.146 177.300 -0.082 0.000 1.158 114 P CA 1.186 64.328 63.100 0.069 0.000 0.769 114 P CB -0.529 31.171 31.700 -0.000 0.000 0.807 115 G N -0.804 107.868 108.800 -0.214 0.000 2.741 115 G HA2 -0.197 3.764 3.960 0.001 0.000 0.222 115 G HA3 -0.197 3.764 3.960 0.001 0.000 0.222 115 G C -1.991 172.231 174.900 -1.130 0.000 1.364 115 G CA -0.264 44.417 45.100 -0.698 0.000 0.866 115 G HN -0.073 nan 8.290 nan 0.000 0.555 116 P HA -0.076 nan 4.420 nan 0.000 0.216 116 P C 1.502 178.468 177.300 -0.556 0.000 1.154 116 P CA 2.212 64.547 63.100 -1.275 0.000 0.865 116 P CB -0.166 31.096 31.700 -0.729 0.000 0.789 117 D N -1.692 118.491 120.400 -0.361 0.000 2.312 117 D HA -0.014 4.626 4.640 0.001 0.000 0.211 117 D C 1.461 177.682 176.300 -0.132 0.000 0.964 117 D CA 1.177 55.065 54.000 -0.187 0.000 0.877 117 D CB -1.225 39.499 40.800 -0.127 0.000 0.924 117 D HN 0.256 nan 8.370 nan 0.000 0.515 118 G N -0.751 107.957 108.800 -0.153 0.000 2.148 118 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 118 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 118 G C 0.012 174.890 174.900 -0.036 0.000 0.981 118 G CA 0.370 45.425 45.100 -0.075 0.000 0.670 118 G HN 0.450 nan 8.290 nan 0.000 0.528 119 V N 1.593 121.490 119.914 -0.028 0.000 2.384 119 V HA 0.485 4.605 4.120 0.001 0.000 0.287 119 V C -1.788 174.341 176.094 0.059 0.000 1.020 119 V CA -1.809 60.496 62.300 0.009 0.000 0.850 119 V CB 1.996 33.818 31.823 -0.001 0.000 0.987 119 V HN 0.072 nan 8.190 nan 0.000 0.436 120 P HA 0.160 nan 4.420 nan 0.000 0.269 120 P C 0.021 177.439 177.300 0.197 0.000 1.209 120 P CA 0.101 63.349 63.100 0.246 0.000 0.776 120 P CB 0.079 31.917 31.700 0.230 0.000 0.876 121 N N -1.865 116.965 118.700 0.216 0.000 2.756 121 N HA -0.136 4.604 4.740 0.001 0.000 0.248 121 N C -0.199 175.317 175.510 0.011 0.000 1.062 121 N CA 0.887 53.958 53.050 0.035 0.000 0.696 121 N CB -1.497 37.011 38.487 0.035 0.000 0.946 121 N HN 0.651 nan 8.380 nan 0.000 0.548 122 T N -4.268 110.297 114.554 0.018 0.000 2.883 122 T HA 0.416 4.767 4.350 0.001 0.000 0.284 122 T C 0.980 175.677 174.700 -0.005 0.000 1.041 122 T CA -0.828 61.270 62.100 -0.004 0.000 1.007 122 T CB 1.667 70.528 68.868 -0.011 0.000 1.220 122 T HN -0.139 nan 8.240 nan 0.000 0.552 123 E N 0.422 120.614 120.200 -0.014 0.000 2.265 123 E HA -0.082 4.268 4.350 0.001 0.000 0.196 123 E C 1.286 177.881 176.600 -0.009 0.000 0.996 123 E CA 0.971 57.367 56.400 -0.007 0.000 0.832 123 E CB -0.401 29.290 29.700 -0.015 0.000 0.756 123 E HN 0.621 nan 8.360 nan 0.000 0.491 124 D N 0.872 121.250 120.400 -0.038 0.000 2.269 124 D HA -0.058 4.583 4.640 0.001 0.000 0.208 124 D C -0.238 176.028 176.300 -0.057 0.000 0.963 124 D CA 0.388 54.337 54.000 -0.086 0.000 0.864 124 D CB -0.174 40.527 40.800 -0.165 0.000 0.936 124 D HN 0.110 nan 8.370 nan 0.000 0.505 125 D N -0.011 120.407 120.400 0.029 0.000 2.525 125 D HA 0.033 4.674 4.640 0.001 0.000 0.235 125 D C 0.219 176.571 176.300 0.086 0.000 1.137 125 D CA 0.522 54.594 54.000 0.119 0.000 0.868 125 D CB 0.679 41.594 40.800 0.191 0.000 1.180 125 D HN 0.127 nan 8.370 nan 0.000 0.465 126 I N 1.646 122.250 120.570 0.057 0.000 2.382 126 I HA 0.463 4.633 4.170 0.001 0.000 0.285 126 I C 0.803 176.790 176.117 -0.217 0.000 1.007 126 I CA -0.457 60.807 61.300 -0.059 0.000 1.142 126 I CB 1.791 39.819 38.000 0.047 0.000 1.289 126 I HN 0.270 nan 8.210 nan 0.000 0.453 127 G N 3.271 111.595 108.800 -0.793 0.000 2.600 127 G HA2 0.216 4.177 3.960 0.001 0.000 0.303 127 G HA3 0.216 4.177 3.960 0.001 0.000 0.303 127 G C 0.503 174.761 174.900 -1.071 0.000 1.253 127 G CA -0.621 43.652 45.100 -1.379 0.000 0.974 127 G HN 0.616 nan 8.290 nan 0.000 0.483 128 N N -1.002 117.359 118.700 -0.566 0.000 2.512 128 N HA -0.097 4.643 4.740 0.001 0.000 0.183 128 N C 1.653 177.078 175.510 -0.142 0.000 1.073 128 N CA 1.375 54.286 53.050 -0.232 0.000 0.911 128 N CB -0.440 38.020 38.487 -0.044 0.000 0.964 128 N HN 0.801 nan 8.380 nan 0.000 0.447 129 W N 1.301 122.594 121.300 -0.011 0.000 2.611 129 W HA 0.127 4.788 4.660 0.002 0.000 0.251 129 W C 1.171 177.595 176.519 -0.158 0.000 1.265 129 W CA 0.958 58.233 57.345 -0.116 0.000 1.295 129 W CB -1.084 28.180 29.460 -0.327 0.000 1.129 129 W HN 0.092 nan 8.180 nan 0.000 0.630 130 T N -2.005 112.324 114.554 -0.375 0.000 3.105 130 T HA 0.276 4.627 4.350 0.001 0.000 0.253 130 T C 0.708 175.326 174.700 -0.137 0.000 1.047 130 T CA -0.332 61.642 62.100 -0.209 0.000 0.944 130 T CB -0.443 68.275 68.868 -0.250 0.000 1.016 130 T HN 0.138 nan 8.240 nan 0.000 0.544 131 L N 0.000 121.149 121.223 -0.123 0.000 2.949 131 L HA 0.000 4.341 4.340 0.001 0.000 0.249 131 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 131 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502