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 1p6z_1_R DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.004 176.000 0.007 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 5 S N -0.892 114.813 115.700 0.008 0.000 2.541 5 S HA 0.538 4.994 4.470 -0.025 0.000 0.271 5 S C -2.490 172.129 174.600 0.032 0.000 1.133 5 S CA -0.955 57.259 58.200 0.024 0.000 0.876 5 S CB 1.617 64.836 63.200 0.031 0.000 1.105 5 S HN 0.431 nan 8.310 nan 0.000 0.470 6 P HA 0.010 nan 4.420 nan 0.000 0.218 6 P C -0.593 176.781 177.300 0.122 0.000 1.148 6 P CA 1.256 64.400 63.100 0.073 0.000 0.822 6 P CB -0.047 31.697 31.700 0.074 0.000 0.784 7 Y N -0.873 119.426 120.300 -0.001 0.000 2.406 7 Y HA 0.519 5.054 4.550 -0.025 0.000 0.340 7 Y C -0.774 175.127 175.900 0.001 0.000 0.975 7 Y CA -1.168 56.931 58.100 -0.001 0.000 1.056 7 Y CB 1.779 40.238 38.460 -0.003 0.000 1.210 7 Y HN -0.372 nan 8.280 nan 0.000 0.448 8 S N 5.024 120.319 115.700 -0.676 0.000 2.474 8 S HA 0.570 5.025 4.470 -0.025 0.000 0.320 8 S C 0.681 174.929 174.600 -0.586 0.000 1.067 8 S CA 0.093 58.028 58.200 -0.440 0.000 1.127 8 S CB 0.505 63.550 63.200 -0.258 0.000 0.971 8 S HN 0.968 nan 8.310 nan 0.000 0.472 9 A N 4.975 127.653 122.820 -0.238 0.000 1.969 9 A HA 0.173 4.479 4.320 -0.025 0.000 0.218 9 A C 2.296 179.860 177.584 -0.034 0.000 1.169 9 A CA 1.579 53.612 52.037 -0.006 0.000 0.635 9 A CB -0.992 18.119 19.000 0.184 0.000 0.810 9 A HN 1.096 nan 8.150 nan 0.000 0.445 10 A N -0.448 122.344 122.820 -0.047 0.000 1.877 10 A HA -0.167 4.138 4.320 -0.025 0.000 0.216 10 A C 2.278 179.842 177.584 -0.033 0.000 1.186 10 A CA 1.932 53.956 52.037 -0.022 0.000 0.620 10 A CB -0.538 18.450 19.000 -0.021 0.000 0.822 10 A HN 0.591 nan 8.150 nan 0.000 0.443 11 M N -0.505 119.045 119.600 -0.082 0.000 2.159 11 M HA -0.092 4.373 4.480 -0.025 0.000 0.263 11 M C 2.211 178.479 176.300 -0.053 0.000 1.063 11 M CA 1.524 56.780 55.300 -0.073 0.000 1.110 11 M CB -0.203 32.329 32.600 -0.114 0.000 1.374 11 M HN 0.431 nan 8.290 nan 0.000 0.411 12 A N -0.176 122.591 122.820 -0.088 0.000 1.902 12 A HA -0.213 4.092 4.320 -0.025 0.000 0.217 12 A C 1.864 179.490 177.584 0.071 0.000 1.181 12 A CA 2.080 54.110 52.037 -0.012 0.000 0.623 12 A CB -0.766 18.242 19.000 0.014 0.000 0.818 12 A HN 0.593 nan 8.150 nan 0.000 0.443 13 E N -0.191 120.050 120.200 0.069 0.000 2.150 13 E HA -0.200 4.135 4.350 -0.025 0.000 0.193 13 E C 2.124 178.803 176.600 0.132 0.000 0.985 13 E CA 1.535 58.009 56.400 0.122 0.000 0.814 13 E CB -0.312 29.442 29.700 0.090 0.000 0.752 13 E HN 0.714 nan 8.360 nan 0.000 0.466 14 Q N -0.295 119.551 119.800 0.077 0.000 2.084 14 Q HA -0.181 4.144 4.340 -0.025 0.000 0.202 14 Q C 1.951 178.003 176.000 0.086 0.000 0.978 14 Q CA 1.146 56.988 55.803 0.065 0.000 0.844 14 Q CB 0.040 28.798 28.738 0.033 0.000 0.898 14 Q HN 0.085 nan 8.270 nan 0.000 0.426 15 R N -0.374 120.181 120.500 0.091 0.000 2.081 15 R HA -0.150 4.175 4.340 -0.025 0.000 0.235 15 R C 2.155 178.568 176.300 0.189 0.000 1.131 15 R CA 1.730 57.896 56.100 0.109 0.000 0.960 15 R CB -1.092 29.253 30.300 0.075 0.000 0.856 15 R HN 0.490 nan 8.270 nan 0.000 0.436 16 H N 1.329 120.471 119.070 0.121 0.000 2.352 16 H HA -0.066 4.474 4.556 -0.026 0.000 0.299 16 H C 1.867 177.320 175.328 0.208 0.000 1.097 16 H CA 1.720 57.881 56.048 0.189 0.000 1.311 16 H CB 0.174 30.022 29.762 0.142 0.000 1.377 16 H HN 0.037 nan 8.280 nan 0.000 0.504 17 Q N 0.494 120.330 119.800 0.059 0.000 2.167 17 Q HA -0.119 4.206 4.340 -0.025 0.000 0.202 17 Q C 2.149 178.151 176.000 0.003 0.000 0.970 17 Q CA 1.408 57.200 55.803 -0.019 0.000 0.855 17 Q CB -0.075 28.683 28.738 0.034 0.000 0.911 17 Q HN 0.723 nan 8.270 nan 0.000 0.438 18 E N -0.304 119.939 120.200 0.072 0.000 2.150 18 E HA -0.146 4.190 4.350 -0.025 0.000 0.193 18 E C 1.687 178.383 176.600 0.161 0.000 0.985 18 E CA 0.396 56.854 56.400 0.096 0.000 0.814 18 E CB -0.202 29.561 29.700 0.105 0.000 0.752 18 E HN 0.481 nan 8.360 nan 0.000 0.466 19 W N 1.589 122.878 121.300 -0.018 0.000 2.379 19 W HA -0.148 4.494 4.660 -0.030 0.000 0.307 19 W C 1.564 178.096 176.519 0.020 0.000 1.200 19 W CA 0.835 58.191 57.345 0.019 0.000 1.297 19 W CB -0.099 29.362 29.460 0.002 0.000 1.140 19 W HN 0.032 nan 8.180 nan 0.000 0.507 20 L N 0.666 121.718 121.223 -0.285 0.000 2.131 20 L HA -0.222 4.103 4.340 -0.025 0.000 0.210 20 L C 2.829 179.535 176.870 -0.274 0.000 1.092 20 L CA 1.411 56.015 54.840 -0.392 0.000 0.759 20 L CB -0.891 40.982 42.059 -0.310 0.000 0.903 20 L HN 0.022 nan 8.230 nan 0.000 0.435 21 R N 0.003 120.416 120.500 -0.144 0.000 2.081 21 R HA -0.224 4.101 4.340 -0.025 0.000 0.235 21 R C 2.390 178.624 176.300 -0.110 0.000 1.131 21 R CA 1.692 57.737 56.100 -0.092 0.000 0.960 21 R CB -0.303 29.985 30.300 -0.019 0.000 0.856 21 R HN 0.275 nan 8.270 nan 0.000 0.436 22 F N 0.544 120.360 119.950 -0.224 0.000 2.146 22 F HA -0.156 4.354 4.527 -0.029 0.000 0.298 22 F C 1.849 177.446 175.800 -0.338 0.000 1.096 22 F CA 1.251 59.113 58.000 -0.230 0.000 1.275 22 F CB -0.230 38.657 39.000 -0.189 0.000 1.008 22 F HN -0.209 nan 8.300 nan 0.000 0.480 23 V N 0.636 120.160 119.914 -0.650 0.000 2.332 23 V HA -0.345 3.760 4.120 -0.025 0.000 0.248 23 V C 2.000 177.818 176.094 -0.460 0.000 1.055 23 V CA 2.422 64.322 62.300 -0.667 0.000 1.038 23 V CB -0.809 30.635 31.823 -0.632 0.000 0.651 23 V HN 0.403 nan 8.190 nan 0.000 0.450 24 D N -0.596 119.598 120.400 -0.344 0.000 2.144 24 D HA -0.157 4.468 4.640 -0.025 0.000 0.200 24 D C 1.945 178.109 176.300 -0.227 0.000 0.978 24 D CA 0.877 54.739 54.000 -0.230 0.000 0.833 24 D CB -0.062 40.639 40.800 -0.167 0.000 0.961 24 D HN 0.283 nan 8.370 nan 0.000 0.470 25 L N 0.072 121.128 121.223 -0.280 0.000 2.017 25 L HA -0.060 4.265 4.340 -0.025 0.000 0.208 25 L C 2.019 178.719 176.870 -0.282 0.000 1.073 25 L CA 1.383 56.078 54.840 -0.243 0.000 0.745 25 L CB -0.727 41.196 42.059 -0.226 0.000 0.894 25 L HN 0.195 nan 8.230 nan 0.000 0.432 26 L N -0.295 120.649 121.223 -0.464 0.000 2.093 26 L HA -0.182 4.143 4.340 -0.025 0.000 0.208 26 L C 2.522 179.330 176.870 -0.103 0.000 1.085 26 L CA 1.894 56.514 54.840 -0.365 0.000 0.755 26 L CB -0.876 40.853 42.059 -0.549 0.000 0.904 26 L HN 0.394 nan 8.230 nan 0.000 0.435 27 K N -0.603 119.730 120.400 -0.111 0.000 2.032 27 K HA -0.209 4.097 4.320 -0.025 0.000 0.209 27 K C 1.792 178.395 176.600 0.005 0.000 1.048 27 K CA 1.801 58.078 56.287 -0.017 0.000 0.927 27 K CB -0.126 32.320 32.500 -0.091 0.000 0.712 27 K HN 0.411 nan 8.250 nan 0.000 0.441 28 N N 0.587 119.256 118.700 -0.051 0.000 2.244 28 N HA -0.110 4.615 4.740 -0.025 0.000 0.183 28 N C 1.628 177.129 175.510 -0.015 0.000 1.016 28 N CA 1.160 54.190 53.050 -0.034 0.000 0.866 28 N CB -0.233 38.222 38.487 -0.054 0.000 0.980 28 N HN 0.314 nan 8.380 nan 0.000 0.430 29 A N 0.241 123.034 122.820 -0.045 0.000 1.930 29 A HA -0.114 4.191 4.320 -0.025 0.000 0.217 29 A C 1.849 179.452 177.584 0.032 0.000 1.175 29 A CA 0.857 52.867 52.037 -0.045 0.000 0.627 29 A CB -0.749 18.175 19.000 -0.125 0.000 0.815 29 A HN 0.210 nan 8.150 nan 0.000 0.443 30 Y N 0.329 120.625 120.300 -0.006 0.000 2.224 30 Y HA -0.205 4.328 4.550 -0.029 0.000 0.289 30 Y C 2.720 178.588 175.900 -0.054 0.000 1.146 30 Y CA 1.872 59.908 58.100 -0.107 0.000 1.182 30 Y CB -0.323 38.006 38.460 -0.218 0.000 0.983 30 Y HN 0.427 nan 8.280 nan 0.000 0.524 31 Q N -0.374 119.496 119.800 0.116 0.000 2.167 31 Q HA -0.167 4.158 4.340 -0.025 0.000 0.202 31 Q C 1.177 177.213 176.000 0.059 0.000 0.970 31 Q CA 1.414 57.253 55.803 0.059 0.000 0.855 31 Q CB -0.263 28.489 28.738 0.023 0.000 0.911 31 Q HN 0.603 nan 8.270 nan 0.000 0.438 32 N N -0.962 117.776 118.700 0.063 0.000 2.230 32 N HA -0.027 4.698 4.740 -0.025 0.000 0.202 32 N C -0.763 174.788 175.510 0.069 0.000 1.119 32 N CA 0.314 53.392 53.050 0.047 0.000 0.851 32 N CB 0.543 39.040 38.487 0.018 0.000 0.990 32 N HN -0.126 nan 8.380 nan 0.000 0.497 33 D N -0.488 120.003 120.400 0.152 0.000 2.981 33 D HA -0.148 4.477 4.640 -0.025 0.000 0.223 33 D C -0.105 176.193 176.300 -0.002 0.000 1.151 33 D CA 0.552 54.663 54.000 0.184 0.000 0.827 33 D CB -1.320 39.539 40.800 0.099 0.000 1.101 33 D HN 0.439 nan 8.370 nan 0.000 0.426 34 L N 0.405 121.630 121.223 0.002 0.000 2.769 34 L HA 0.080 4.405 4.340 -0.025 0.000 0.240 34 L C 2.299 179.057 176.870 -0.187 0.000 1.163 34 L CA -0.416 54.357 54.840 -0.111 0.000 0.962 34 L CB -0.024 41.998 42.059 -0.063 0.000 1.258 34 L HN 0.271 nan 8.230 nan 0.000 0.513 35 H N -0.251 118.668 119.070 -0.251 0.000 2.353 35 H HA -0.146 4.393 4.556 -0.028 0.000 0.300 35 H C 2.000 177.166 175.328 -0.270 0.000 1.090 35 H CA 1.127 56.911 56.048 -0.440 0.000 1.327 35 H CB -0.529 28.627 29.762 -1.011 0.000 1.383 35 H HN 0.329 nan 8.280 nan 0.000 0.508 36 L N 1.362 122.232 121.223 -0.587 0.000 1.994 36 L HA -0.092 4.233 4.340 -0.025 0.000 0.208 36 L C -0.054 176.719 176.870 -0.161 0.000 1.071 36 L CA 1.607 56.274 54.840 -0.288 0.000 0.745 36 L CB -1.540 40.343 42.059 -0.294 0.000 0.892 36 L HN 0.331 nan 8.230 nan 0.000 0.431 37 P HA -0.171 nan 4.420 nan 0.000 0.219 37 P C 1.812 179.075 177.300 -0.062 0.000 1.150 37 P CA 1.095 64.140 63.100 -0.091 0.000 0.814 37 P CB 0.059 31.707 31.700 -0.087 0.000 0.787 38 L N -0.275 120.902 121.223 -0.077 0.000 2.056 38 L HA -0.075 4.250 4.340 -0.025 0.000 0.207 38 L C 2.485 179.361 176.870 0.011 0.000 1.078 38 L CA 1.589 56.408 54.840 -0.036 0.000 0.749 38 L CB -1.479 40.541 42.059 -0.066 0.000 0.901 38 L HN -0.199 nan 8.230 nan 0.000 0.433 39 L N -0.318 120.902 121.223 -0.005 0.000 2.083 39 L HA -0.189 4.136 4.340 -0.025 0.000 0.209 39 L C 2.224 179.121 176.870 0.045 0.000 1.083 39 L CA 0.972 55.843 54.840 0.052 0.000 0.752 39 L CB -0.742 41.343 42.059 0.043 0.000 0.899 39 L HN 0.366 nan 8.230 nan 0.000 0.433 40 N N 0.051 118.758 118.700 0.012 0.000 2.244 40 N HA -0.163 4.563 4.740 -0.025 0.000 0.183 40 N C 1.758 177.279 175.510 0.018 0.000 1.016 40 N CA 1.034 54.091 53.050 0.012 0.000 0.866 40 N CB -0.204 38.279 38.487 -0.006 0.000 0.980 40 N HN 0.218 nan 8.380 nan 0.000 0.430 41 L N 0.123 121.358 121.223 0.020 0.000 2.072 41 L HA 0.074 4.399 4.340 -0.025 0.000 0.205 41 L C 1.805 178.700 176.870 0.043 0.000 1.079 41 L CA 1.364 56.220 54.840 0.026 0.000 0.752 41 L CB -0.198 41.874 42.059 0.023 0.000 0.906 41 L HN -0.003 nan 8.230 nan 0.000 0.436 42 M N -0.661 118.982 119.600 0.072 0.000 2.506 42 M HA 0.215 4.680 4.480 -0.025 0.000 0.260 42 M C 0.145 176.472 176.300 0.046 0.000 1.104 42 M CA 0.646 55.996 55.300 0.085 0.000 1.112 42 M CB -0.504 32.216 32.600 0.200 0.000 1.401 42 M HN 0.096 nan 8.290 nan 0.000 0.473 43 L N 0.335 121.588 121.223 0.049 0.000 2.386 43 L HA 0.357 4.683 4.340 -0.025 0.000 0.271 43 L C 0.473 177.359 176.870 0.026 0.000 0.993 43 L CA -0.787 54.074 54.840 0.035 0.000 0.819 43 L CB 2.094 44.186 42.059 0.055 0.000 1.294 43 L HN 0.099 nan 8.230 nan 0.000 0.414 44 T N -1.266 113.298 114.554 0.017 0.000 2.813 44 T HA 0.216 4.551 4.350 -0.025 0.000 0.297 44 T C -1.966 172.744 174.700 0.017 0.000 1.036 44 T CA -1.409 60.699 62.100 0.013 0.000 1.044 44 T CB 1.044 69.916 68.868 0.008 0.000 0.993 44 T HN 0.326 nan 8.240 nan 0.000 0.535 45 P HA -0.094 nan 4.420 nan 0.000 0.216 45 P C 1.024 178.334 177.300 0.016 0.000 1.153 45 P CA 1.077 64.186 63.100 0.015 0.000 0.858 45 P CB -0.001 31.705 31.700 0.011 0.000 0.789 46 D N -0.736 119.672 120.400 0.013 0.000 2.117 46 D HA -0.136 4.489 4.640 -0.025 0.000 0.198 46 D C 1.881 178.191 176.300 0.016 0.000 0.982 46 D CA 1.058 55.065 54.000 0.012 0.000 0.828 46 D CB -0.517 40.288 40.800 0.008 0.000 0.967 46 D HN 0.326 nan 8.370 nan 0.000 0.464 47 E N 0.299 120.509 120.200 0.017 0.000 2.110 47 E HA -0.104 4.231 4.350 -0.025 0.000 0.193 47 E C 2.192 178.812 176.600 0.033 0.000 0.988 47 E CA 0.573 56.985 56.400 0.021 0.000 0.804 47 E CB 0.083 29.793 29.700 0.017 0.000 0.745 47 E HN 0.240 nan 8.360 nan 0.000 0.458 48 R N 0.746 121.268 120.500 0.036 0.000 2.075 48 R HA -0.124 4.201 4.340 -0.025 0.000 0.232 48 R C 2.358 178.683 176.300 0.041 0.000 1.126 48 R CA 1.146 57.273 56.100 0.045 0.000 0.963 48 R CB -0.208 30.117 30.300 0.042 0.000 0.858 48 R HN 0.222 nan 8.270 nan 0.000 0.435 49 E N 0.876 121.095 120.200 0.031 0.000 2.077 49 E HA -0.187 4.148 4.350 -0.025 0.000 0.193 49 E C 1.962 178.578 176.600 0.028 0.000 0.989 49 E CA 1.134 57.550 56.400 0.027 0.000 0.800 49 E CB -0.017 29.695 29.700 0.020 0.000 0.746 49 E HN 0.337 nan 8.360 nan 0.000 0.452 50 A N 1.086 123.921 122.820 0.026 0.000 1.908 50 A HA -0.186 4.119 4.320 -0.025 0.000 0.218 50 A C 2.203 179.807 177.584 0.033 0.000 1.181 50 A CA 1.295 53.347 52.037 0.025 0.000 0.627 50 A CB -0.705 18.307 19.000 0.020 0.000 0.818 50 A HN 0.314 nan 8.150 nan 0.000 0.445 51 L N -0.833 120.416 121.223 0.044 0.000 2.046 51 L HA -0.121 4.205 4.340 -0.025 0.000 0.208 51 L C 2.859 179.762 176.870 0.055 0.000 1.077 51 L CA 1.057 55.931 54.840 0.058 0.000 0.747 51 L CB -0.816 41.291 42.059 0.079 0.000 0.896 51 L HN 0.499 nan 8.230 nan 0.000 0.432 52 G N -0.777 108.052 108.800 0.049 0.000 2.440 52 G HA2 -0.249 3.697 3.960 -0.025 0.000 0.218 52 G HA3 -0.249 3.697 3.960 -0.025 0.000 0.218 52 G C 1.572 176.492 174.900 0.033 0.000 1.154 52 G CA 1.371 46.497 45.100 0.043 0.000 0.767 52 G HN 0.299 nan 8.290 nan 0.000 0.552 53 T N 0.500 115.071 114.554 0.028 0.000 2.821 53 T HA -0.040 4.295 4.350 -0.025 0.000 0.267 53 T C 2.461 177.173 174.700 0.022 0.000 1.046 53 T CA 0.934 63.047 62.100 0.021 0.000 1.139 53 T CB -0.117 68.762 68.868 0.018 0.000 0.871 53 T HN 0.258 nan 8.240 nan 0.000 0.454 54 R N 0.512 121.028 120.500 0.028 0.000 2.120 54 R HA -0.026 4.300 4.340 -0.025 0.000 0.234 54 R C 2.426 178.744 176.300 0.029 0.000 1.123 54 R CA 0.771 56.888 56.100 0.029 0.000 0.975 54 R CB -0.649 29.673 30.300 0.036 0.000 0.866 54 R HN 0.244 nan 8.270 nan 0.000 0.446 55 V N 1.030 120.963 119.914 0.032 0.000 2.343 55 V HA -0.267 3.838 4.120 -0.025 0.000 0.247 55 V C 2.281 178.382 176.094 0.011 0.000 1.051 55 V CA 1.784 64.100 62.300 0.026 0.000 1.036 55 V CB -0.453 31.387 31.823 0.028 0.000 0.654 55 V HN 0.317 nan 8.190 nan 0.000 0.451 56 R N -0.423 120.083 120.500 0.010 0.000 2.092 56 R HA -0.061 4.264 4.340 -0.025 0.000 0.231 56 R C 2.268 178.570 176.300 0.003 0.000 1.119 56 R CA 1.532 57.634 56.100 0.003 0.000 0.970 56 R CB -0.421 29.882 30.300 0.005 0.000 0.864 56 R HN 0.438 nan 8.270 nan 0.000 0.440 57 I N 0.299 120.874 120.570 0.008 0.000 2.163 57 I HA -0.283 3.872 4.170 -0.025 0.000 0.243 57 I C 2.312 178.434 176.117 0.007 0.000 1.085 57 I CA 1.264 62.569 61.300 0.008 0.000 1.347 57 I CB -0.299 37.707 38.000 0.011 0.000 1.044 57 I HN -0.022 nan 8.210 nan 0.000 0.408 58 V N 0.846 120.766 119.914 0.010 0.000 2.295 58 V HA -0.325 3.780 4.120 -0.025 0.000 0.246 58 V C 2.519 178.612 176.094 -0.002 0.000 1.049 58 V CA 2.306 64.612 62.300 0.010 0.000 1.024 58 V CB -0.685 31.150 31.823 0.019 0.000 0.648 58 V HN 0.529 nan 8.190 nan 0.000 0.447 59 E N -0.100 120.094 120.200 -0.010 0.000 2.058 59 E HA -0.276 4.060 4.350 -0.025 0.000 0.194 59 E C 2.166 178.757 176.600 -0.016 0.000 0.997 59 E CA 1.632 58.019 56.400 -0.022 0.000 0.801 59 E CB -0.069 29.616 29.700 -0.026 0.000 0.746 59 E HN 0.567 nan 8.360 nan 0.000 0.450 60 E N 0.577 120.772 120.200 -0.009 0.000 2.106 60 E HA -0.136 4.199 4.350 -0.025 0.000 0.192 60 E C 2.344 178.942 176.600 -0.004 0.000 0.984 60 E CA 0.672 57.068 56.400 -0.007 0.000 0.806 60 E CB -0.241 29.456 29.700 -0.004 0.000 0.750 60 E HN 0.421 nan 8.360 nan 0.000 0.458 61 L N 0.368 121.590 121.223 -0.001 0.000 2.083 61 L HA -0.142 4.183 4.340 -0.025 0.000 0.209 61 L C 2.528 179.397 176.870 -0.000 0.000 1.083 61 L CA 0.755 55.595 54.840 0.001 0.000 0.752 61 L CB -0.373 41.689 42.059 0.005 0.000 0.899 61 L HN 0.108 nan 8.230 nan 0.000 0.433 62 L N -0.618 120.603 121.223 -0.003 0.000 2.109 62 L HA -0.170 4.155 4.340 -0.025 0.000 0.207 62 L C 2.802 179.667 176.870 -0.008 0.000 1.086 62 L CA 1.006 55.843 54.840 -0.005 0.000 0.760 62 L CB -0.429 41.623 42.059 -0.011 0.000 0.910 62 L HN 0.262 nan 8.230 nan 0.000 0.437 63 R N 0.653 121.146 120.500 -0.011 0.000 2.092 63 R HA -0.089 4.236 4.340 -0.025 0.000 0.231 63 R C 1.346 177.642 176.300 -0.007 0.000 1.119 63 R CA 1.056 57.150 56.100 -0.011 0.000 0.970 63 R CB -0.201 30.091 30.300 -0.013 0.000 0.864 63 R HN 0.367 nan 8.270 nan 0.000 0.440 64 G N 0.585 109.382 108.800 -0.005 0.000 2.225 64 G HA2 -0.250 3.696 3.960 -0.025 0.000 0.267 64 G HA3 -0.250 3.696 3.960 -0.025 0.000 0.267 64 G C 0.367 175.265 174.900 -0.003 0.000 1.024 64 G CA 0.736 45.834 45.100 -0.003 0.000 0.784 64 G HN 0.464 nan 8.290 nan 0.000 0.507 65 E N -0.993 119.205 120.200 -0.004 0.000 2.372 65 E HA 0.197 4.532 4.350 -0.025 0.000 0.201 65 E C 1.725 178.323 176.600 -0.003 0.000 0.938 65 E CA 0.091 56.489 56.400 -0.004 0.000 0.944 65 E CB 0.079 29.776 29.700 -0.005 0.000 0.937 65 E HN 0.667 nan 8.360 nan 0.000 0.495 66 M N 1.856 121.454 119.600 -0.003 0.000 2.238 66 M HA 0.048 4.513 4.480 -0.025 0.000 0.347 66 M C 0.713 177.012 176.300 -0.001 0.000 1.173 66 M CA -0.069 55.230 55.300 -0.002 0.000 1.147 66 M CB 0.879 33.478 32.600 -0.002 0.000 1.547 66 M HN -0.123 nan 8.290 nan 0.000 0.455 67 S N 2.272 117.971 115.700 -0.001 0.000 2.632 67 S HA 0.160 4.615 4.470 -0.025 0.000 0.267 67 S C 0.638 175.238 174.600 -0.000 0.000 1.276 67 S CA -0.699 57.500 58.200 -0.001 0.000 0.998 67 S CB 1.147 64.347 63.200 -0.001 0.000 0.953 67 S HN 0.793 nan 8.310 nan 0.000 0.547 68 Q N 0.504 120.304 119.800 0.000 0.000 2.096 68 Q HA -0.176 4.149 4.340 -0.025 0.000 0.204 68 Q C 2.384 178.385 176.000 0.000 0.000 0.982 68 Q CA 1.625 57.428 55.803 0.000 0.000 0.850 68 Q CB -0.260 28.478 28.738 0.000 0.000 0.901 68 Q HN 0.785 nan 8.270 nan 0.000 0.422 69 R N 1.164 121.664 120.500 0.000 0.000 2.083 69 R HA -0.195 4.130 4.340 -0.025 0.000 0.237 69 R C 1.853 178.153 176.300 0.000 0.000 1.137 69 R CA 1.778 57.878 56.100 0.000 0.000 0.951 69 R CB 0.010 30.310 30.300 0.000 0.000 0.851 69 R HN 0.301 nan 8.270 nan 0.000 0.434 70 E N 0.448 120.648 120.200 0.000 0.000 2.077 70 E HA -0.205 4.130 4.350 -0.025 0.000 0.193 70 E C 2.126 178.727 176.600 0.001 0.000 0.989 70 E CA 1.496 57.896 56.400 0.000 0.000 0.800 70 E CB -0.141 29.559 29.700 -0.000 0.000 0.746 70 E HN 0.355 nan 8.360 nan 0.000 0.452 71 L N 0.783 122.006 121.223 0.001 0.000 2.079 71 L HA -0.226 4.099 4.340 -0.025 0.000 0.210 71 L C 2.497 179.369 176.870 0.002 0.000 1.081 71 L CA 1.098 55.938 54.840 0.001 0.000 0.752 71 L CB -0.296 41.764 42.059 0.001 0.000 0.896 71 L HN 0.043 nan 8.230 nan 0.000 0.433 72 K N 0.934 121.335 120.400 0.002 0.000 2.031 72 K HA -0.090 4.215 4.320 -0.025 0.000 0.205 72 K C 1.183 177.784 176.600 0.002 0.000 1.049 72 K CA 1.466 57.754 56.287 0.002 0.000 0.939 72 K CB -0.133 32.368 32.500 0.001 0.000 0.717 72 K HN 0.317 nan 8.250 nan 0.000 0.438 73 N N 0.188 118.889 118.700 0.002 0.000 2.410 73 N HA -0.010 4.715 4.740 -0.025 0.000 0.231 73 N C 0.086 175.597 175.510 0.002 0.000 1.172 73 N CA 0.090 53.140 53.050 0.002 0.000 0.849 73 N CB 0.430 38.918 38.487 0.001 0.000 1.116 73 N HN 0.217 nan 8.380 nan 0.000 0.485 74 E N -0.079 120.122 120.200 0.002 0.000 2.624 74 E HA 0.156 4.491 4.350 -0.025 0.000 0.192 74 E C 0.404 177.006 176.600 0.003 0.000 0.961 74 E CA 0.281 56.683 56.400 0.002 0.000 1.632 74 E CB 0.299 30.000 29.700 0.002 0.000 2.082 74 E HN 0.147 nan 8.360 nan 0.000 1.040 75 L N -0.789 120.436 121.223 0.004 0.000 3.217 75 L HA 0.485 4.810 4.340 -0.025 0.000 0.288 75 L C 1.162 178.035 176.870 0.005 0.000 1.202 75 L CA 0.200 55.044 54.840 0.005 0.000 1.027 75 L CB 1.242 43.304 42.059 0.005 0.000 1.427 75 L HN 0.281 nan 8.230 nan 0.000 0.600 76 G N 1.420 110.222 108.800 0.004 0.000 2.166 76 G HA2 -0.332 3.613 3.960 -0.025 0.000 0.260 76 G HA3 -0.332 3.613 3.960 -0.025 0.000 0.260 76 G C 0.457 175.360 174.900 0.004 0.000 0.986 76 G CA 0.361 45.463 45.100 0.004 0.000 0.683 76 G HN 0.515 nan 8.290 nan 0.000 0.527 77 A N 0.476 123.298 122.820 0.004 0.000 2.376 77 A HA 0.695 5.000 4.320 -0.025 0.000 0.298 77 A C 1.137 178.722 177.584 0.003 0.000 1.271 77 A CA 0.910 52.949 52.037 0.004 0.000 0.926 77 A CB 0.172 19.174 19.000 0.004 0.000 1.141 77 A HN 1.557 nan 8.150 nan 0.000 0.539 78 G N 0.968 109.769 108.800 0.002 0.000 2.543 78 G HA2 0.427 4.372 3.960 -0.025 0.000 0.290 78 G HA3 0.427 4.372 3.960 -0.025 0.000 0.290 78 G C 0.955 175.855 174.900 0.001 0.000 1.310 78 G CA -0.697 44.404 45.100 0.001 0.000 1.025 78 G HN 0.608 nan 8.290 nan 0.000 0.502 79 I N 0.512 121.082 120.570 0.001 0.000 2.335 79 I HA -0.247 3.908 4.170 -0.025 0.000 0.251 79 I C 3.034 179.151 176.117 0.000 0.000 1.129 79 I CA 1.380 62.680 61.300 0.000 0.000 1.402 79 I CB -0.226 37.774 38.000 0.000 0.000 1.069 79 I HN 0.497 nan 8.210 nan 0.000 0.424 80 A N 0.628 123.448 122.820 -0.000 0.000 1.855 80 A HA -0.184 4.121 4.320 -0.025 0.000 0.215 80 A C 2.412 179.996 177.584 -0.000 0.000 1.191 80 A CA 2.398 54.434 52.037 -0.001 0.000 0.613 80 A CB -1.087 17.912 19.000 -0.001 0.000 0.829 80 A HN 0.346 nan 8.150 nan 0.000 0.442 81 T N 0.602 115.156 114.554 0.001 0.000 2.746 81 T HA -0.102 4.233 4.350 -0.025 0.000 0.267 81 T C 1.813 176.514 174.700 0.003 0.000 1.039 81 T CA 1.421 63.523 62.100 0.002 0.000 1.142 81 T CB -0.304 68.565 68.868 0.003 0.000 0.866 81 T HN 0.279 nan 8.240 nan 0.000 0.444 82 I N 1.799 122.371 120.570 0.003 0.000 2.163 82 I HA -0.145 4.011 4.170 -0.025 0.000 0.243 82 I C 2.648 178.767 176.117 0.003 0.000 1.085 82 I CA 1.559 62.861 61.300 0.003 0.000 1.347 82 I CB -1.863 36.138 38.000 0.002 0.000 1.044 82 I HN 0.261 nan 8.210 nan 0.000 0.408 83 T N 0.481 115.036 114.554 0.002 0.000 2.684 83 T HA -0.224 4.111 4.350 -0.025 0.000 0.267 83 T C 2.091 176.792 174.700 0.002 0.000 1.036 83 T CA 1.592 63.693 62.100 0.001 0.000 1.148 83 T CB -0.286 68.582 68.868 0.000 0.000 0.863 83 T HN 0.258 nan 8.240 nan 0.000 0.436 84 R N 0.502 121.003 120.500 0.001 0.000 2.091 84 R HA -0.081 4.244 4.340 -0.025 0.000 0.238 84 R C 2.690 178.992 176.300 0.004 0.000 1.136 84 R CA 1.645 57.745 56.100 0.001 0.000 0.959 84 R CB -0.672 29.628 30.300 -0.001 0.000 0.856 84 R HN 0.449 nan 8.270 nan 0.000 0.437 85 G N -0.881 107.923 108.800 0.006 0.000 2.408 85 G HA2 -0.205 3.741 3.960 -0.025 0.000 0.217 85 G HA3 -0.205 3.741 3.960 -0.025 0.000 0.217 85 G C 1.387 176.293 174.900 0.011 0.000 1.150 85 G CA 0.793 45.899 45.100 0.010 0.000 0.776 85 G HN 0.324 nan 8.290 nan 0.000 0.542 86 S N 0.677 116.382 115.700 0.008 0.000 2.355 86 S HA -0.114 4.341 4.470 -0.025 0.000 0.222 86 S C 2.156 176.761 174.600 0.009 0.000 1.031 86 S CA 1.188 59.393 58.200 0.008 0.000 0.993 86 S CB -0.407 62.797 63.200 0.006 0.000 0.859 86 S HN 0.581 nan 8.310 nan 0.000 0.453 87 N N 1.053 119.756 118.700 0.006 0.000 2.104 87 N HA -0.081 4.644 4.740 -0.025 0.000 0.190 87 N C 1.783 177.298 175.510 0.008 0.000 1.024 87 N CA 1.352 54.405 53.050 0.005 0.000 0.853 87 N CB -0.144 38.344 38.487 0.002 0.000 1.008 87 N HN 0.218 nan 8.380 nan 0.000 0.424 88 S N 1.070 116.776 115.700 0.010 0.000 2.368 88 S HA -0.038 4.417 4.470 -0.025 0.000 0.225 88 S C 1.985 176.599 174.600 0.023 0.000 1.030 88 S CA 0.750 58.960 58.200 0.015 0.000 0.999 88 S CB -0.231 62.979 63.200 0.017 0.000 0.844 88 S HN 0.245 nan 8.310 nan 0.000 0.459 89 L N 1.037 122.274 121.223 0.023 0.000 2.131 89 L HA -0.112 4.213 4.340 -0.025 0.000 0.210 89 L C 2.345 179.230 176.870 0.025 0.000 1.092 89 L CA 1.169 56.026 54.840 0.028 0.000 0.759 89 L CB -0.343 41.730 42.059 0.024 0.000 0.903 89 L HN 0.272 nan 8.230 nan 0.000 0.435 90 K N -0.202 120.209 120.400 0.018 0.000 2.103 90 K HA -0.046 4.259 4.320 -0.025 0.000 0.204 90 K C 2.060 178.670 176.600 0.016 0.000 1.052 90 K CA 1.179 57.475 56.287 0.015 0.000 0.945 90 K CB -0.142 32.364 32.500 0.010 0.000 0.722 90 K HN 0.238 nan 8.250 nan 0.000 0.443 91 A N 1.474 124.303 122.820 0.016 0.000 2.119 91 A HA 0.189 4.494 4.320 -0.025 0.000 0.216 91 A C 1.077 178.675 177.584 0.023 0.000 1.152 91 A CA 0.366 52.412 52.037 0.015 0.000 0.708 91 A CB -0.190 18.816 19.000 0.010 0.000 0.805 91 A HN 0.275 nan 8.150 nan 0.000 0.460 92 A N 1.340 124.178 122.820 0.031 0.000 2.407 92 A HA 0.514 4.820 4.320 -0.025 0.000 0.248 92 A C -2.147 175.460 177.584 0.039 0.000 1.082 92 A CA -1.180 50.882 52.037 0.042 0.000 0.785 92 A CB -0.213 18.820 19.000 0.055 0.000 1.020 92 A HN 0.303 nan 8.150 nan 0.000 0.489 93 P HA 0.129 nan 4.420 nan 0.000 0.276 93 P C 1.273 178.600 177.300 0.044 0.000 1.230 93 P CA 0.061 63.182 63.100 0.035 0.000 0.776 93 P CB 0.944 32.661 31.700 0.030 0.000 0.888 94 V N 1.795 121.731 119.914 0.037 0.000 2.313 94 V HA -0.316 3.789 4.120 -0.025 0.000 0.253 94 V C 2.088 178.217 176.094 0.059 0.000 1.070 94 V CA 2.307 64.632 62.300 0.043 0.000 1.057 94 V CB -1.569 30.273 31.823 0.032 0.000 0.653 94 V HN 0.554 nan 8.190 nan 0.000 0.450 95 E N 1.088 121.319 120.200 0.051 0.000 2.118 95 E HA -0.250 4.085 4.350 -0.025 0.000 0.195 95 E C 2.158 178.825 176.600 0.111 0.000 0.992 95 E CA 1.852 58.288 56.400 0.060 0.000 0.804 95 E CB -0.781 28.930 29.700 0.019 0.000 0.741 95 E HN 0.623 nan 8.360 nan 0.000 0.458 96 L N 1.240 122.529 121.223 0.110 0.000 2.044 96 L HA -0.030 4.295 4.340 -0.025 0.000 0.205 96 L C 2.566 179.570 176.870 0.224 0.000 1.075 96 L CA 1.536 56.489 54.840 0.189 0.000 0.747 96 L CB -0.309 41.834 42.059 0.141 0.000 0.903 96 L HN -0.104 nan 8.230 nan 0.000 0.435 97 R N -0.684 119.897 120.500 0.135 0.000 2.083 97 R HA -0.204 4.121 4.340 -0.025 0.000 0.237 97 R C 2.229 178.586 176.300 0.096 0.000 1.137 97 R CA 2.070 58.229 56.100 0.099 0.000 0.951 97 R CB -0.526 29.812 30.300 0.063 0.000 0.851 97 R HN 0.586 nan 8.270 nan 0.000 0.434 98 Q N -0.684 119.181 119.800 0.108 0.000 2.061 98 Q HA -0.233 4.093 4.340 -0.025 0.000 0.204 98 Q C 1.885 177.964 176.000 0.132 0.000 0.984 98 Q CA 1.727 57.588 55.803 0.098 0.000 0.846 98 Q CB -0.301 28.495 28.738 0.097 0.000 0.902 98 Q HN 0.421 nan 8.270 nan 0.000 0.421 99 W N 1.460 122.762 121.300 0.002 0.000 2.355 99 W HA -0.167 4.503 4.660 0.017 0.000 0.309 99 W C 1.621 178.140 176.519 0.001 0.000 1.206 99 W CA 1.266 58.611 57.345 -0.000 0.000 1.284 99 W CB -0.351 29.108 29.460 -0.001 0.000 1.145 99 W HN 0.030 nan 8.180 nan 0.000 0.502 100 L N 0.345 121.549 121.223 -0.032 0.000 2.042 100 L HA -0.239 4.086 4.340 -0.025 0.000 0.210 100 L C 2.474 179.219 176.870 -0.208 0.000 1.076 100 L CA 1.951 56.658 54.840 -0.223 0.000 0.749 100 L CB -0.958 41.087 42.059 -0.023 0.000 0.893 100 L HN 0.039 nan 8.230 nan 0.000 0.432 101 E N -0.391 119.750 120.200 -0.098 0.000 2.118 101 E HA -0.217 4.118 4.350 -0.025 0.000 0.195 101 E C 2.115 178.646 176.600 -0.115 0.000 0.992 101 E CA 0.987 57.339 56.400 -0.080 0.000 0.804 101 E CB 0.006 29.687 29.700 -0.032 0.000 0.741 101 E HN 0.465 nan 8.360 nan 0.000 0.458 102 E N 0.423 120.537 120.200 -0.144 0.000 2.015 102 E HA -0.140 4.196 4.350 -0.025 0.000 0.191 102 E C 2.385 178.852 176.600 -0.222 0.000 0.991 102 E CA 0.956 57.266 56.400 -0.150 0.000 0.802 102 E CB -0.263 29.364 29.700 -0.122 0.000 0.759 102 E HN 0.127 nan 8.360 nan 0.000 0.447 103 V N 1.646 121.315 119.914 -0.408 0.000 2.358 103 V HA -0.191 3.914 4.120 -0.025 0.000 0.246 103 V C 2.478 178.402 176.094 -0.284 0.000 1.047 103 V CA 1.250 63.297 62.300 -0.422 0.000 1.035 103 V CB -0.398 30.953 31.823 -0.788 0.000 0.658 103 V HN 0.181 nan 8.190 nan 0.000 0.452 104 L N -1.150 119.914 121.223 -0.266 0.000 2.162 104 L HA 0.120 4.445 4.340 -0.025 0.000 0.205 104 L C 0.930 177.735 176.870 -0.109 0.000 1.086 104 L CA 0.787 55.529 54.840 -0.164 0.000 0.778 104 L CB -0.126 41.849 42.059 -0.140 0.000 0.928 104 L HN 0.237 nan 8.230 nan 0.000 0.446 105 L N 0.000 121.160 121.223 -0.105 0.000 2.949 105 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 105 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 105 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502