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 3kav_1_C DATA FIRST_RESID 27 DATA SEQUENCE GAAAQAPEER CRLAAQACIR ACERYLALCT ESSREQRQHA GDCADLCRLA DATA SEQUENCE ALLXERRSPW APAACELAAR YALACAERCD GDEPLERECA GACRRFVEAC DATA SEQUENCE RPLLP 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 27 G C 0.000 174.902 174.900 0.003 0.000 0.946 27 G CA 0.000 45.102 45.100 0.003 0.000 0.502 28 A N 0.025 122.848 122.820 0.003 0.000 2.206 28 A HA 0.500 4.821 4.320 0.002 0.000 0.211 28 A C 2.396 179.982 177.584 0.004 0.000 1.158 28 A CA 2.086 54.125 52.037 0.004 0.000 0.761 28 A CB -0.302 18.700 19.000 0.004 0.000 0.801 28 A HN 1.801 nan 8.150 nan 0.000 0.473 29 A N 0.108 122.930 122.820 0.003 0.000 1.897 29 A HA 0.243 4.564 4.320 0.002 0.000 0.215 29 A C 2.359 179.945 177.584 0.004 0.000 1.181 29 A CA 1.489 53.528 52.037 0.003 0.000 0.620 29 A CB -0.825 18.176 19.000 0.002 0.000 0.821 29 A HN 1.002 nan 8.150 nan 0.000 0.443 30 A N -0.773 122.050 122.820 0.004 0.000 2.178 30 A HA -0.083 4.239 4.320 0.002 0.000 0.218 30 A C 1.416 179.004 177.584 0.007 0.000 1.157 30 A CA 0.952 52.992 52.037 0.005 0.000 0.689 30 A CB -0.372 18.630 19.000 0.004 0.000 0.787 30 A HN 0.640 nan 8.150 nan 0.000 0.465 31 Q N 0.566 120.370 119.800 0.007 0.000 3.207 31 Q HA 0.500 4.841 4.340 0.002 0.000 0.335 31 Q C 0.134 176.140 176.000 0.010 0.000 1.374 31 Q CA -0.357 55.452 55.803 0.009 0.000 1.023 31 Q CB 0.310 29.053 28.738 0.009 0.000 1.576 31 Q HN 0.559 nan 8.270 nan 0.000 0.515 32 A N 1.948 124.774 122.820 0.010 0.000 2.406 32 A HA 0.187 4.508 4.320 0.002 0.000 0.243 32 A C -1.209 176.382 177.584 0.012 0.000 1.082 32 A CA -1.095 50.947 52.037 0.009 0.000 0.786 32 A CB 0.002 19.007 19.000 0.008 0.000 1.029 32 A HN 0.301 nan 8.150 nan 0.000 0.495 33 P HA -0.213 nan 4.420 nan 0.000 0.218 33 P C 0.996 178.307 177.300 0.018 0.000 1.148 33 P CA 1.745 64.852 63.100 0.010 0.000 0.822 33 P CB 0.165 31.867 31.700 0.003 0.000 0.784 34 E N -0.044 120.168 120.200 0.020 0.000 2.152 34 E HA -0.171 4.180 4.350 0.002 0.000 0.192 34 E C 2.218 178.840 176.600 0.038 0.000 0.983 34 E CA 0.504 56.922 56.400 0.031 0.000 0.818 34 E CB -0.221 29.494 29.700 0.026 0.000 0.758 34 E HN 0.066 nan 8.360 nan 0.000 0.467 35 E N 0.681 120.898 120.200 0.029 0.000 2.152 35 E HA -0.178 4.174 4.350 0.002 0.000 0.192 35 E C 1.850 178.472 176.600 0.037 0.000 0.983 35 E CA 0.690 57.108 56.400 0.029 0.000 0.818 35 E CB 0.163 29.875 29.700 0.020 0.000 0.758 35 E HN 0.157 nan 8.360 nan 0.000 0.467 36 R N 0.497 121.019 120.500 0.037 0.000 2.062 36 R HA -0.059 4.282 4.340 0.002 0.000 0.229 36 R C 2.628 178.969 176.300 0.069 0.000 1.128 36 R CA 1.026 57.151 56.100 0.042 0.000 0.960 36 R CB -1.812 28.506 30.300 0.031 0.000 0.855 36 R HN 0.281 nan 8.270 nan 0.000 0.432 37 C N 1.563 120.908 119.300 0.076 0.000 2.398 37 C HA -0.111 4.350 4.460 0.002 0.000 0.276 37 C C 2.885 177.987 174.990 0.185 0.000 1.222 37 C CA 1.059 60.157 59.018 0.132 0.000 1.746 37 C CB -0.795 27.005 27.740 0.100 0.000 2.039 37 C HN 0.489 nan 8.230 nan 0.000 0.470 38 R N -0.328 120.244 120.500 0.119 0.000 2.094 38 R HA -0.158 4.183 4.340 0.002 0.000 0.239 38 R C 2.105 178.444 176.300 0.064 0.000 1.137 38 R CA 2.045 58.197 56.100 0.087 0.000 0.943 38 R CB -0.515 29.817 30.300 0.053 0.000 0.850 38 R HN 0.457 nan 8.270 nan 0.000 0.433 39 L N 0.589 121.847 121.223 0.059 0.000 2.042 39 L HA -0.146 4.195 4.340 0.002 0.000 0.210 39 L C 2.519 179.422 176.870 0.056 0.000 1.076 39 L CA 2.144 57.011 54.840 0.044 0.000 0.749 39 L CB -0.880 41.203 42.059 0.040 0.000 0.893 39 L HN 0.328 nan 8.230 nan 0.000 0.432 40 A N -1.046 121.837 122.820 0.105 0.000 1.933 40 A HA -0.132 4.190 4.320 0.002 0.000 0.218 40 A C 2.479 180.133 177.584 0.117 0.000 1.175 40 A CA 1.721 53.847 52.037 0.149 0.000 0.628 40 A CB -0.869 18.268 19.000 0.229 0.000 0.814 40 A HN 0.415 nan 8.150 nan 0.000 0.444 41 A N -0.551 122.308 122.820 0.064 0.000 1.845 41 A HA -0.243 4.079 4.320 0.002 0.000 0.215 41 A C 2.108 179.580 177.584 -0.188 0.000 1.195 41 A CA 1.771 53.629 52.037 -0.299 0.000 0.616 41 A CB -0.786 18.043 19.000 -0.286 0.000 0.832 41 A HN 0.614 nan 8.150 nan 0.000 0.443 42 Q N -0.647 119.104 119.800 -0.083 0.000 2.096 42 Q HA -0.225 4.117 4.340 0.002 0.000 0.208 42 Q C 2.388 178.363 176.000 -0.042 0.000 0.993 42 Q CA 1.810 57.580 55.803 -0.055 0.000 0.862 42 Q CB -0.479 28.246 28.738 -0.022 0.000 0.915 42 Q HN 0.704 nan 8.270 nan 0.000 0.416 43 A N 0.153 122.962 122.820 -0.019 0.000 1.933 43 A HA -0.235 4.086 4.320 0.002 0.000 0.218 43 A C 2.301 179.878 177.584 -0.012 0.000 1.175 43 A CA 1.457 53.493 52.037 -0.002 0.000 0.628 43 A CB -1.216 17.796 19.000 0.021 0.000 0.814 43 A HN 0.614 nan 8.150 nan 0.000 0.444 44 C N -0.057 119.220 119.300 -0.039 0.000 2.436 44 C HA -0.091 4.371 4.460 0.002 0.000 0.277 44 C C 2.652 177.604 174.990 -0.063 0.000 1.241 44 C CA 1.169 60.155 59.018 -0.054 0.000 1.721 44 C CB -1.413 26.246 27.740 -0.135 0.000 2.043 44 C HN 0.741 nan 8.230 nan 0.000 0.472 45 I N 1.142 121.654 120.570 -0.096 0.000 2.286 45 I HA -0.113 4.058 4.170 0.002 0.000 0.248 45 I C 2.466 178.570 176.117 -0.021 0.000 1.115 45 I CA 1.824 63.086 61.300 -0.065 0.000 1.392 45 I CB -0.776 37.176 38.000 -0.079 0.000 1.065 45 I HN 0.237 nan 8.210 nan 0.000 0.418 46 R N 1.022 121.512 120.500 -0.016 0.000 2.092 46 R HA 0.016 4.357 4.340 0.002 0.000 0.231 46 R C 2.408 178.722 176.300 0.023 0.000 1.119 46 R CA 1.374 57.477 56.100 0.004 0.000 0.970 46 R CB -0.575 29.727 30.300 0.003 0.000 0.864 46 R HN 0.586 nan 8.270 nan 0.000 0.440 47 A N 0.416 123.250 122.820 0.022 0.000 1.897 47 A HA -0.139 4.183 4.320 0.002 0.000 0.215 47 A C 2.332 179.962 177.584 0.077 0.000 1.181 47 A CA 1.175 53.238 52.037 0.043 0.000 0.620 47 A CB -0.690 18.326 19.000 0.026 0.000 0.821 47 A HN 0.425 nan 8.150 nan 0.000 0.443 48 C N -0.411 118.920 119.300 0.052 0.000 2.425 48 C HA -0.072 4.389 4.460 0.002 0.000 0.277 48 C C 2.624 177.704 174.990 0.149 0.000 1.280 48 C CA 1.127 60.199 59.018 0.090 0.000 1.744 48 C CB -1.237 26.526 27.740 0.039 0.000 1.989 48 C HN 0.654 nan 8.230 nan 0.000 0.491 49 E N 0.244 120.495 120.200 0.085 0.000 2.072 49 E HA -0.171 4.180 4.350 0.002 0.000 0.190 49 E C 2.317 178.957 176.600 0.067 0.000 0.982 49 E CA 0.667 57.107 56.400 0.066 0.000 0.803 49 E CB -0.208 29.511 29.700 0.032 0.000 0.755 49 E HN 0.523 nan 8.360 nan 0.000 0.453 50 R N -0.081 120.463 120.500 0.073 0.000 2.120 50 R HA -0.179 4.162 4.340 0.002 0.000 0.234 50 R C 2.187 178.534 176.300 0.078 0.000 1.123 50 R CA 1.164 57.300 56.100 0.060 0.000 0.975 50 R CB -0.162 30.173 30.300 0.059 0.000 0.866 50 R HN 0.233 nan 8.270 nan 0.000 0.446 51 Y N 0.120 120.423 120.300 0.005 0.000 2.184 51 Y HA -0.081 4.470 4.550 0.002 0.000 0.290 51 Y C 1.715 177.618 175.900 0.006 0.000 1.129 51 Y CA 1.337 59.441 58.100 0.007 0.000 1.144 51 Y CB -0.194 38.273 38.460 0.011 0.000 0.995 51 Y HN 0.020 nan 8.280 nan 0.000 0.513 52 L N -0.265 120.970 121.223 0.020 0.000 2.456 52 L HA -0.079 4.263 4.340 0.002 0.000 0.224 52 L C 2.054 178.863 176.870 -0.102 0.000 1.148 52 L CA 1.082 55.884 54.840 -0.065 0.000 0.825 52 L CB -0.303 41.802 42.059 0.076 0.000 0.937 52 L HN 0.477 nan 8.230 nan 0.000 0.450 53 A N -1.305 121.468 122.820 -0.078 0.000 2.055 53 A HA 0.186 4.507 4.320 0.002 0.000 0.205 53 A C 1.760 179.297 177.584 -0.079 0.000 1.235 53 A CA 0.074 52.074 52.037 -0.062 0.000 0.822 53 A CB 0.107 19.092 19.000 -0.025 0.000 0.903 53 A HN 0.342 nan 8.150 nan 0.000 0.473 54 L N -1.054 120.114 121.223 -0.091 0.000 2.609 54 L HA 0.198 4.539 4.340 0.002 0.000 0.230 54 L C 0.710 177.509 176.870 -0.118 0.000 1.087 54 L CA -0.241 54.552 54.840 -0.079 0.000 0.874 54 L CB 0.356 42.392 42.059 -0.039 0.000 1.114 54 L HN 0.354 nan 8.230 nan 0.000 0.488 55 C N 1.173 120.336 119.300 -0.228 0.000 2.520 55 C HA 0.151 4.612 4.460 0.002 0.000 0.369 55 C C 2.009 176.870 174.990 -0.215 0.000 1.244 55 C CA -0.055 58.801 59.018 -0.269 0.000 1.677 55 C CB -0.278 27.109 27.740 -0.588 0.000 2.324 55 C HN 0.420 nan 8.230 nan 0.000 0.557 56 T N 3.068 117.550 114.554 -0.120 0.000 2.701 56 T HA -0.156 4.195 4.350 0.002 0.000 0.263 56 T C 0.900 175.556 174.700 -0.075 0.000 1.040 56 T CA 1.399 63.448 62.100 -0.084 0.000 1.147 56 T CB -0.140 68.697 68.868 -0.051 0.000 0.865 56 T HN 0.918 nan 8.240 nan 0.000 0.426 57 E N 2.687 122.852 120.200 -0.058 0.000 2.122 57 E HA 0.312 4.663 4.350 0.002 0.000 0.288 57 E C -0.522 176.062 176.600 -0.027 0.000 1.260 57 E CA -0.536 55.844 56.400 -0.033 0.000 1.344 57 E CB -0.172 29.522 29.700 -0.010 0.000 1.337 57 E HN 0.305 nan 8.360 nan 0.000 0.484 58 S N 0.680 116.347 115.700 -0.054 0.000 2.561 58 S HA 0.394 4.866 4.470 0.002 0.000 0.303 58 S C 0.024 174.620 174.600 -0.007 0.000 1.110 58 S CA -0.777 57.409 58.200 -0.023 0.000 1.034 58 S CB 1.632 64.748 63.200 -0.141 0.000 1.010 58 S HN 0.397 nan 8.310 nan 0.000 0.482 59 S N 2.678 118.390 115.700 0.020 0.000 2.593 59 S HA 0.226 4.697 4.470 0.002 0.000 0.269 59 S C 1.357 175.970 174.600 0.022 0.000 1.334 59 S CA -0.552 57.655 58.200 0.012 0.000 1.015 59 S CB 0.437 63.641 63.200 0.006 0.000 0.912 59 S HN 1.005 nan 8.310 nan 0.000 0.541 60 R N 0.110 120.621 120.500 0.019 0.000 2.241 60 R HA -0.058 4.283 4.340 0.002 0.000 0.224 60 R C 1.452 177.785 176.300 0.055 0.000 1.101 60 R CA 1.400 57.518 56.100 0.030 0.000 0.995 60 R CB -0.380 29.933 30.300 0.022 0.000 0.870 60 R HN 0.692 nan 8.270 nan 0.000 0.463 61 E N 1.640 121.865 120.200 0.043 0.000 2.076 61 E HA -0.109 4.243 4.350 0.002 0.000 0.190 61 E C 1.873 178.489 176.600 0.027 0.000 0.979 61 E CA 1.348 57.781 56.400 0.054 0.000 0.807 61 E CB 0.044 29.743 29.700 -0.002 0.000 0.761 61 E HN 0.497 nan 8.360 nan 0.000 0.454 62 Q N -0.315 119.478 119.800 -0.011 0.000 2.167 62 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 62 Q C 2.240 178.363 176.000 0.205 0.000 0.970 62 Q CA 1.018 56.833 55.803 0.020 0.000 0.855 62 Q CB -0.016 28.794 28.738 0.120 0.000 0.911 62 Q HN 0.151 nan 8.270 nan 0.000 0.438 63 R N 0.218 120.828 120.500 0.183 0.000 2.075 63 R HA -0.169 4.173 4.340 0.002 0.000 0.232 63 R C 2.275 178.671 176.300 0.160 0.000 1.126 63 R CA 1.402 57.608 56.100 0.177 0.000 0.963 63 R CB -0.110 30.236 30.300 0.078 0.000 0.858 63 R HN 0.193 nan 8.270 nan 0.000 0.435 64 Q N 0.085 119.980 119.800 0.159 0.000 2.050 64 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 64 Q C 1.638 177.721 176.000 0.139 0.000 0.980 64 Q CA 1.782 57.663 55.803 0.130 0.000 0.840 64 Q CB -0.096 28.723 28.738 0.133 0.000 0.898 64 Q HN 0.397 nan 8.270 nan 0.000 0.424 65 H N -0.506 118.581 119.070 0.029 0.000 2.290 65 H HA -0.037 4.521 4.556 0.003 0.000 0.298 65 H C 1.790 177.132 175.328 0.024 0.000 1.087 65 H CA 1.828 57.888 56.048 0.020 0.000 1.291 65 H CB -0.609 29.169 29.762 0.027 0.000 1.369 65 H HN 0.446 nan 8.280 nan 0.000 0.492 66 A N 0.192 123.127 122.820 0.192 0.000 1.933 66 A HA -0.083 4.238 4.320 0.002 0.000 0.218 66 A C 2.711 180.352 177.584 0.096 0.000 1.175 66 A CA 1.606 53.717 52.037 0.124 0.000 0.628 66 A CB -1.138 17.991 19.000 0.216 0.000 0.814 66 A HN 0.511 nan 8.150 nan 0.000 0.444 67 G N -0.214 108.643 108.800 0.094 0.000 2.404 67 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 67 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 67 G C 1.138 176.045 174.900 0.011 0.000 1.174 67 G CA 1.116 46.246 45.100 0.049 0.000 0.780 67 G HN 0.470 nan 8.290 nan 0.000 0.537 68 D N -0.115 120.279 120.400 -0.011 0.000 2.144 68 D HA -0.103 4.539 4.640 0.002 0.000 0.200 68 D C 2.418 178.694 176.300 -0.041 0.000 0.978 68 D CA 0.920 54.884 54.000 -0.059 0.000 0.833 68 D CB -0.518 40.196 40.800 -0.143 0.000 0.961 68 D HN 0.286 nan 8.370 nan 0.000 0.470 69 C N 1.408 120.704 119.300 -0.006 0.000 2.436 69 C HA -0.063 4.398 4.460 0.002 0.000 0.277 69 C C 2.971 177.949 174.990 -0.021 0.000 1.241 69 C CA 1.496 60.526 59.018 0.020 0.000 1.721 69 C CB -1.016 26.753 27.740 0.048 0.000 2.043 69 C HN 0.342 nan 8.230 nan 0.000 0.472 70 A N 0.624 123.431 122.820 -0.022 0.000 1.892 70 A HA -0.227 4.094 4.320 0.002 0.000 0.218 70 A C 1.905 179.458 177.584 -0.052 0.000 1.188 70 A CA 2.432 54.443 52.037 -0.044 0.000 0.631 70 A CB -0.887 18.104 19.000 -0.015 0.000 0.822 70 A HN 0.712 nan 8.150 nan 0.000 0.447 71 D N 0.006 120.387 120.400 -0.032 0.000 2.097 71 D HA -0.129 4.512 4.640 0.002 0.000 0.195 71 D C 1.984 178.268 176.300 -0.026 0.000 0.989 71 D CA 1.251 55.234 54.000 -0.028 0.000 0.827 71 D CB -0.451 40.334 40.800 -0.024 0.000 0.966 71 D HN 0.463 nan 8.370 nan 0.000 0.456 72 L N 0.432 121.645 121.223 -0.017 0.000 2.079 72 L HA -0.198 4.143 4.340 0.002 0.000 0.210 72 L C 2.702 179.564 176.870 -0.014 0.000 1.081 72 L CA 0.832 55.683 54.840 0.018 0.000 0.752 72 L CB -0.334 41.770 42.059 0.074 0.000 0.896 72 L HN 0.126 nan 8.230 nan 0.000 0.433 73 C N -0.635 118.598 119.300 -0.111 0.000 2.450 73 C HA -0.082 4.379 4.460 0.002 0.000 0.279 73 C C 2.884 177.779 174.990 -0.158 0.000 1.335 73 C CA 0.347 59.202 59.018 -0.271 0.000 1.749 73 C CB -0.902 26.566 27.740 -0.454 0.000 1.963 73 C HN 0.428 nan 8.230 nan 0.000 0.501 74 R N 0.310 120.755 120.500 -0.091 0.000 2.081 74 R HA -0.128 4.214 4.340 0.002 0.000 0.235 74 R C 2.081 178.369 176.300 -0.020 0.000 1.131 74 R CA 1.208 57.276 56.100 -0.052 0.000 0.960 74 R CB -0.534 29.746 30.300 -0.034 0.000 0.856 74 R HN 0.428 nan 8.270 nan 0.000 0.436 75 L N 0.759 121.981 121.223 -0.002 0.000 1.994 75 L HA -0.112 4.230 4.340 0.002 0.000 0.208 75 L C 2.282 179.181 176.870 0.048 0.000 1.071 75 L CA 2.063 56.921 54.840 0.030 0.000 0.745 75 L CB -0.683 41.404 42.059 0.046 0.000 0.892 75 L HN 0.126 nan 8.230 nan 0.000 0.431 76 A N -0.254 122.600 122.820 0.057 0.000 1.865 76 A HA -0.178 4.143 4.320 0.002 0.000 0.217 76 A C 2.484 180.111 177.584 0.072 0.000 1.191 76 A CA 2.260 54.357 52.037 0.100 0.000 0.623 76 A CB -1.422 17.686 19.000 0.180 0.000 0.826 76 A HN 0.626 nan 8.150 nan 0.000 0.444 77 A N -0.526 122.308 122.820 0.024 0.000 1.892 77 A HA -0.152 4.170 4.320 0.002 0.000 0.218 77 A C 2.270 179.866 177.584 0.020 0.000 1.188 77 A CA 1.705 53.751 52.037 0.014 0.000 0.631 77 A CB -0.695 18.290 19.000 -0.026 0.000 0.822 77 A HN 0.592 nan 8.150 nan 0.000 0.447 78 L N -0.599 120.634 121.223 0.016 0.000 2.046 78 L HA -0.016 4.325 4.340 0.002 0.000 0.208 78 L C 1.142 178.026 176.870 0.024 0.000 1.077 78 L CA 0.665 55.515 54.840 0.017 0.000 0.747 78 L CB -0.243 41.826 42.059 0.017 0.000 0.896 78 L HN 0.359 nan 8.230 nan 0.000 0.432 82 R N 1.567 122.061 120.500 -0.010 0.000 2.346 82 R HA 0.175 4.517 4.340 0.002 0.000 0.199 82 R C 0.300 176.576 176.300 -0.040 0.000 1.015 82 R CA 0.503 56.587 56.100 -0.027 0.000 1.058 82 R CB -0.239 30.040 30.300 -0.035 0.000 0.921 82 R HN 0.015 nan 8.270 nan 0.000 0.475 83 R N 1.037 121.522 120.500 -0.025 0.000 3.387 83 R HA -0.189 4.152 4.340 0.002 0.000 0.254 83 R C -0.538 175.729 176.300 -0.055 0.000 1.006 83 R CA 0.749 56.833 56.100 -0.027 0.000 0.677 83 R CB -1.608 28.675 30.300 -0.028 0.000 1.063 83 R HN 0.186 nan 8.270 nan 0.000 0.453 84 S N 0.247 115.910 115.700 -0.061 0.000 2.564 84 S HA 0.260 4.731 4.470 0.002 0.000 0.278 84 S C -0.787 173.752 174.600 -0.102 0.000 1.333 84 S CA -0.945 57.179 58.200 -0.126 0.000 1.048 84 S CB 1.096 64.234 63.200 -0.102 0.000 0.900 84 S HN 0.336 nan 8.310 nan 0.000 0.505 85 P HA 0.039 nan 4.420 nan 0.000 0.233 85 P C 0.235 177.617 177.300 0.138 0.000 1.167 85 P CA 0.712 63.762 63.100 -0.084 0.000 0.770 85 P CB 0.025 31.625 31.700 -0.167 0.000 0.837 86 W N -0.279 121.029 121.300 0.014 0.000 3.239 86 W HA 0.488 5.149 4.660 0.001 0.000 0.368 86 W C 1.792 178.325 176.519 0.023 0.000 1.154 86 W CA -0.725 56.629 57.345 0.016 0.000 1.860 86 W CB -1.324 28.145 29.460 0.016 0.000 1.094 86 W HN -0.005 nan 8.180 nan 0.000 0.643 87 A N 2.412 125.347 122.820 0.192 0.000 1.873 87 A HA -0.124 4.197 4.320 0.002 0.000 0.215 87 A C 0.376 178.034 177.584 0.123 0.000 1.186 87 A CA 1.628 53.746 52.037 0.135 0.000 0.616 87 A CB -1.756 17.296 19.000 0.085 0.000 0.823 87 A HN 0.023 nan 8.150 nan 0.000 0.442 88 P HA -0.187 nan 4.420 nan 0.000 0.215 88 P C 1.622 178.964 177.300 0.070 0.000 1.153 88 P CA 2.086 65.230 63.100 0.073 0.000 0.853 88 P CB -0.205 31.531 31.700 0.060 0.000 0.788 89 A N 0.619 123.492 122.820 0.088 0.000 1.908 89 A HA -0.096 4.226 4.320 0.002 0.000 0.218 89 A C 2.550 180.176 177.584 0.070 0.000 1.181 89 A CA 2.395 54.467 52.037 0.058 0.000 0.627 89 A CB -1.560 17.463 19.000 0.039 0.000 0.818 89 A HN 0.257 nan 8.150 nan 0.000 0.445 90 A N -1.011 121.874 122.820 0.107 0.000 1.873 90 A HA -0.166 4.155 4.320 0.002 0.000 0.215 90 A C 2.296 179.962 177.584 0.136 0.000 1.186 90 A CA 1.626 53.735 52.037 0.120 0.000 0.616 90 A CB -1.336 17.747 19.000 0.138 0.000 0.823 90 A HN 0.603 nan 8.150 nan 0.000 0.442 91 C N -0.631 118.748 119.300 0.132 0.000 2.411 91 C HA -0.111 4.350 4.460 0.002 0.000 0.279 91 C C 2.648 177.671 174.990 0.055 0.000 1.288 91 C CA 1.287 60.388 59.018 0.138 0.000 1.764 91 C CB -1.215 26.566 27.740 0.069 0.000 1.974 91 C HN 0.772 nan 8.230 nan 0.000 0.498 92 E N 0.257 120.472 120.200 0.025 0.000 2.072 92 E HA -0.200 4.151 4.350 0.002 0.000 0.191 92 E C 2.127 178.717 176.600 -0.017 0.000 0.985 92 E CA 0.922 57.310 56.400 -0.020 0.000 0.801 92 E CB -0.182 29.506 29.700 -0.021 0.000 0.750 92 E HN 0.663 nan 8.360 nan 0.000 0.452 93 L N 0.194 121.440 121.223 0.038 0.000 2.072 93 L HA -0.063 4.279 4.340 0.002 0.000 0.205 93 L C 2.433 179.393 176.870 0.151 0.000 1.079 93 L CA 1.310 56.187 54.840 0.062 0.000 0.752 93 L CB -0.235 41.903 42.059 0.131 0.000 0.906 93 L HN 0.184 nan 8.230 nan 0.000 0.436 94 A N -0.305 122.647 122.820 0.220 0.000 1.902 94 A HA -0.163 4.159 4.320 0.002 0.000 0.217 94 A C 2.408 180.233 177.584 0.401 0.000 1.181 94 A CA 1.626 53.870 52.037 0.346 0.000 0.623 94 A CB -0.876 18.386 19.000 0.438 0.000 0.818 94 A HN 0.539 nan 8.150 nan 0.000 0.443 95 A N -0.156 122.780 122.820 0.193 0.000 1.877 95 A HA -0.169 4.152 4.320 0.002 0.000 0.216 95 A C 2.262 179.830 177.584 -0.027 0.000 1.186 95 A CA 1.740 53.762 52.037 -0.025 0.000 0.620 95 A CB -0.571 18.287 19.000 -0.236 0.000 0.822 95 A HN 0.560 nan 8.150 nan 0.000 0.443 96 R N -1.802 118.626 120.500 -0.120 0.000 2.103 96 R HA -0.211 4.130 4.340 0.002 0.000 0.242 96 R C 1.640 177.763 176.300 -0.294 0.000 1.142 96 R CA 2.174 58.110 56.100 -0.273 0.000 0.960 96 R CB -0.386 29.634 30.300 -0.466 0.000 0.858 96 R HN 0.578 nan 8.270 nan 0.000 0.439 97 Y N -0.577 119.753 120.300 0.050 0.000 2.517 97 Y HA 0.232 4.783 4.550 0.001 0.000 0.281 97 Y C 2.188 178.129 175.900 0.068 0.000 1.125 97 Y CA 0.412 58.533 58.100 0.037 0.000 1.283 97 Y CB -0.110 38.355 38.460 0.008 0.000 1.042 97 Y HN 0.200 nan 8.280 nan 0.000 0.547 98 A N -0.082 122.878 122.820 0.233 0.000 1.929 98 A HA -0.115 4.206 4.320 0.002 0.000 0.216 98 A C 2.125 179.794 177.584 0.141 0.000 1.176 98 A CA 1.364 53.535 52.037 0.222 0.000 0.628 98 A CB -0.845 18.396 19.000 0.402 0.000 0.816 98 A HN 0.401 nan 8.150 nan 0.000 0.444 99 L N -0.176 121.101 121.223 0.090 0.000 2.056 99 L HA 0.010 4.352 4.340 0.002 0.000 0.207 99 L C 2.487 179.394 176.870 0.061 0.000 1.078 99 L CA 2.273 57.139 54.840 0.043 0.000 0.749 99 L CB -0.797 41.257 42.059 -0.008 0.000 0.901 99 L HN 0.281 nan 8.230 nan 0.000 0.433 100 A N -1.257 121.620 122.820 0.095 0.000 1.969 100 A HA -0.232 4.089 4.320 0.002 0.000 0.218 100 A C 2.520 180.225 177.584 0.201 0.000 1.169 100 A CA 1.536 53.663 52.037 0.151 0.000 0.635 100 A CB -1.520 17.612 19.000 0.221 0.000 0.810 100 A HN 0.707 nan 8.150 nan 0.000 0.445 101 C N -0.848 118.564 119.300 0.187 0.000 2.489 101 C HA 0.207 4.668 4.460 0.002 0.000 0.279 101 C C 3.129 178.140 174.990 0.035 0.000 1.266 101 C CA 1.116 60.227 59.018 0.155 0.000 1.707 101 C CB -1.231 26.580 27.740 0.119 0.000 2.059 101 C HN 0.679 nan 8.230 nan 0.000 0.481 102 A N 0.209 123.046 122.820 0.027 0.000 1.978 102 A HA -0.201 4.121 4.320 0.002 0.000 0.220 102 A C 1.987 179.563 177.584 -0.014 0.000 1.170 102 A CA 2.038 54.069 52.037 -0.011 0.000 0.636 102 A CB -0.670 18.336 19.000 0.010 0.000 0.810 102 A HN 0.823 nan 8.150 nan 0.000 0.448 103 E N -1.006 119.201 120.200 0.012 0.000 2.072 103 E HA -0.121 4.230 4.350 0.002 0.000 0.190 103 E C 2.082 178.674 176.600 -0.013 0.000 0.982 103 E CA 1.016 57.420 56.400 0.006 0.000 0.803 103 E CB -0.055 29.660 29.700 0.025 0.000 0.755 103 E HN 0.448 nan 8.360 nan 0.000 0.453 104 R N -0.746 119.740 120.500 -0.023 0.000 2.280 104 R HA 0.120 4.462 4.340 0.002 0.000 0.195 104 R C 1.331 177.570 176.300 -0.101 0.000 0.935 104 R CA 0.343 56.395 56.100 -0.082 0.000 1.033 104 R CB 0.281 30.469 30.300 -0.186 0.000 0.964 104 R HN 0.137 nan 8.270 nan 0.000 0.489 105 C N -0.158 119.071 119.300 -0.118 0.000 3.070 105 C HA 0.214 4.675 4.460 0.002 0.000 0.280 105 C C 0.402 175.304 174.990 -0.146 0.000 1.264 105 C CA -0.926 57.976 59.018 -0.192 0.000 1.690 105 C CB -0.292 27.171 27.740 -0.461 0.000 2.049 105 C HN 0.340 nan 8.230 nan 0.000 0.636 106 D N 0.575 120.924 120.400 -0.085 0.000 2.399 106 D HA 0.478 5.119 4.640 0.002 0.000 0.241 106 D C 0.439 176.734 176.300 -0.008 0.000 1.133 106 D CA 1.301 55.274 54.000 -0.045 0.000 0.890 106 D CB 0.919 41.701 40.800 -0.029 0.000 1.201 106 D HN 0.443 nan 8.370 nan 0.000 0.432 107 G N 1.773 110.580 108.800 0.011 0.000 2.570 107 G HA2 0.096 4.057 3.960 0.002 0.000 0.310 107 G HA3 0.096 4.057 3.960 0.002 0.000 0.310 107 G C 0.109 175.025 174.900 0.026 0.000 1.266 107 G CA -0.314 44.802 45.100 0.025 0.000 0.825 107 G HN 0.391 nan 8.290 nan 0.000 0.483 108 D N 0.272 120.689 120.400 0.028 0.000 2.120 108 D HA 0.049 4.691 4.640 0.002 0.000 0.202 108 D C 0.881 177.199 176.300 0.029 0.000 0.972 108 D CA 0.764 54.779 54.000 0.024 0.000 0.837 108 D CB 0.063 40.874 40.800 0.019 0.000 0.989 108 D HN 0.481 nan 8.370 nan 0.000 0.469 109 E N 1.655 121.878 120.200 0.038 0.000 2.459 109 E HA -0.052 4.300 4.350 0.002 0.000 0.264 109 E C -1.476 175.153 176.600 0.048 0.000 1.055 109 E CA -0.855 55.570 56.400 0.041 0.000 0.957 109 E CB 0.700 30.429 29.700 0.048 0.000 0.952 109 E HN 0.126 nan 8.360 nan 0.000 0.448 110 P HA -0.179 nan 4.420 nan 0.000 0.216 110 P C 1.420 178.758 177.300 0.064 0.000 1.153 110 P CA 1.280 64.406 63.100 0.043 0.000 0.848 110 P CB 0.147 31.866 31.700 0.032 0.000 0.787 111 L N -0.369 120.904 121.223 0.084 0.000 2.127 111 L HA -0.171 4.170 4.340 0.002 0.000 0.211 111 L C 2.650 179.651 176.870 0.218 0.000 1.089 111 L CA 1.633 56.557 54.840 0.139 0.000 0.757 111 L CB -0.709 41.427 42.059 0.128 0.000 0.899 111 L HN 0.006 nan 8.230 nan 0.000 0.434 112 E N -0.508 119.805 120.200 0.188 0.000 2.046 112 E HA -0.153 4.199 4.350 0.002 0.000 0.190 112 E C 2.311 178.926 176.600 0.026 0.000 0.982 112 E CA 0.733 57.216 56.400 0.138 0.000 0.800 112 E CB 0.024 29.804 29.700 0.134 0.000 0.756 112 E HN 0.397 nan 8.360 nan 0.000 0.449 113 R N 0.975 121.496 120.500 0.036 0.000 2.073 113 R HA -0.140 4.201 4.340 0.002 0.000 0.234 113 R C 2.230 178.537 176.300 0.011 0.000 1.134 113 R CA 1.374 57.483 56.100 0.015 0.000 0.952 113 R CB -0.210 30.103 30.300 0.021 0.000 0.850 113 R HN 0.141 nan 8.270 nan 0.000 0.433 114 E N 0.162 120.378 120.200 0.027 0.000 2.118 114 E HA -0.233 4.119 4.350 0.002 0.000 0.195 114 E C 2.107 178.713 176.600 0.011 0.000 0.992 114 E CA 1.429 57.845 56.400 0.027 0.000 0.804 114 E CB -0.223 29.503 29.700 0.043 0.000 0.741 114 E HN 0.311 nan 8.360 nan 0.000 0.458 115 C N 0.313 119.605 119.300 -0.012 0.000 2.455 115 C HA -0.109 4.353 4.460 0.002 0.000 0.281 115 C C 2.875 177.824 174.990 -0.069 0.000 1.237 115 C CA 1.333 60.306 59.018 -0.076 0.000 1.726 115 C CB -1.066 26.509 27.740 -0.274 0.000 2.068 115 C HN 0.530 nan 8.230 nan 0.000 0.466 116 A N 0.341 123.111 122.820 -0.084 0.000 1.917 116 A HA -0.012 4.309 4.320 0.002 0.000 0.219 116 A C 2.438 180.018 177.584 -0.007 0.000 1.182 116 A CA 2.466 54.475 52.037 -0.047 0.000 0.633 116 A CB -1.548 17.425 19.000 -0.044 0.000 0.819 116 A HN 0.792 nan 8.150 nan 0.000 0.448 117 G N -0.687 108.112 108.800 -0.001 0.000 2.421 117 G HA2 -0.017 3.945 3.960 0.002 0.000 0.216 117 G HA3 -0.017 3.945 3.960 0.002 0.000 0.216 117 G C 1.768 176.687 174.900 0.031 0.000 1.171 117 G CA 1.548 46.657 45.100 0.015 0.000 0.775 117 G HN 0.858 nan 8.290 nan 0.000 0.543 118 A N -0.159 122.680 122.820 0.032 0.000 1.898 118 A HA -0.043 4.278 4.320 0.002 0.000 0.216 118 A C 2.595 180.236 177.584 0.095 0.000 1.181 118 A CA 1.756 53.824 52.037 0.053 0.000 0.620 118 A CB -0.972 18.047 19.000 0.033 0.000 0.819 118 A HN 0.424 nan 8.150 nan 0.000 0.442 119 C N -0.839 118.509 119.300 0.079 0.000 2.413 119 C HA -0.101 4.361 4.460 0.002 0.000 0.277 119 C C 2.880 177.958 174.990 0.147 0.000 1.228 119 C CA 1.164 60.263 59.018 0.135 0.000 1.731 119 C CB -1.283 26.505 27.740 0.079 0.000 2.042 119 C HN 0.591 nan 8.230 nan 0.000 0.468 120 R N 0.098 120.642 120.500 0.074 0.000 2.096 120 R HA -0.087 4.255 4.340 0.002 0.000 0.235 120 R C 2.539 178.860 176.300 0.035 0.000 1.127 120 R CA 0.837 56.960 56.100 0.038 0.000 0.968 120 R CB -0.389 29.922 30.300 0.018 0.000 0.861 120 R HN 0.498 nan 8.270 nan 0.000 0.440 121 R N 0.347 120.885 120.500 0.063 0.000 2.073 121 R HA -0.146 4.195 4.340 0.002 0.000 0.234 121 R C 2.122 178.478 176.300 0.093 0.000 1.134 121 R CA 1.402 57.540 56.100 0.063 0.000 0.952 121 R CB -0.465 29.879 30.300 0.073 0.000 0.850 121 R HN 0.170 nan 8.270 nan 0.000 0.433 122 F N 1.217 121.169 119.950 0.003 0.000 2.075 122 F HA -0.193 4.335 4.527 0.001 0.000 0.297 122 F C 2.121 177.923 175.800 0.003 0.000 1.113 122 F CA 1.279 59.282 58.000 0.006 0.000 1.218 122 F CB -0.740 38.266 39.000 0.010 0.000 0.984 122 F HN -0.252 nan 8.300 nan 0.000 0.472 123 V N 0.929 120.655 119.914 -0.314 0.000 2.252 123 V HA -0.360 3.761 4.120 0.002 0.000 0.249 123 V C 2.372 178.296 176.094 -0.282 0.000 1.056 123 V CA 2.470 64.540 62.300 -0.383 0.000 1.022 123 V CB -0.951 30.782 31.823 -0.149 0.000 0.641 123 V HN 0.379 nan 8.190 nan 0.000 0.445 124 E N 0.186 120.295 120.200 -0.151 0.000 2.085 124 E HA -0.221 4.130 4.350 0.002 0.000 0.194 124 E C 2.253 178.787 176.600 -0.109 0.000 0.994 124 E CA 1.393 57.733 56.400 -0.101 0.000 0.801 124 E CB -0.383 29.287 29.700 -0.050 0.000 0.743 124 E HN 0.621 nan 8.360 nan 0.000 0.453 125 A N 0.304 123.055 122.820 -0.115 0.000 2.067 125 A HA -0.147 4.175 4.320 0.002 0.000 0.219 125 A C 2.209 179.716 177.584 -0.128 0.000 1.158 125 A CA 0.832 52.821 52.037 -0.080 0.000 0.661 125 A CB -0.479 18.518 19.000 -0.004 0.000 0.801 125 A HN 0.356 nan 8.150 nan 0.000 0.452 126 C N -1.431 117.711 119.300 -0.263 0.000 2.468 126 C HA 0.068 4.529 4.460 0.002 0.000 0.277 126 C C 2.581 177.484 174.990 -0.146 0.000 1.400 126 C CA 0.566 59.434 59.018 -0.251 0.000 1.770 126 C CB -1.368 26.110 27.740 -0.435 0.000 1.905 126 C HN 0.727 nan 8.230 nan 0.000 0.519 127 R N 1.850 122.273 120.500 -0.128 0.000 2.115 127 R HA -0.159 4.182 4.340 0.002 0.000 0.239 127 R C -0.616 175.650 176.300 -0.056 0.000 1.133 127 R CA 2.246 58.295 56.100 -0.085 0.000 0.935 127 R CB -1.278 28.979 30.300 -0.071 0.000 0.853 127 R HN 0.386 nan 8.270 nan 0.000 0.433 128 P HA -0.113 nan 4.420 nan 0.000 0.236 128 P C 0.321 177.609 177.300 -0.020 0.000 1.172 128 P CA 1.235 64.319 63.100 -0.027 0.000 0.759 128 P CB 0.109 31.797 31.700 -0.020 0.000 0.843 129 L N -2.153 119.054 121.223 -0.026 0.000 2.966 129 L HA 0.230 4.571 4.340 0.002 0.000 0.262 129 L C 0.571 177.434 176.870 -0.012 0.000 1.165 129 L CA -0.349 54.484 54.840 -0.011 0.000 0.978 129 L CB -0.018 42.040 42.059 -0.001 0.000 1.337 129 L HN -0.170 nan 8.230 nan 0.000 0.563 130 L N 2.763 123.969 121.223 -0.028 0.000 2.410 130 L HA 0.264 4.606 4.340 0.002 0.000 0.273 130 L C -1.246 175.616 176.870 -0.014 0.000 1.144 130 L CA -1.125 53.699 54.840 -0.028 0.000 0.863 130 L CB -0.294 41.738 42.059 -0.045 0.000 1.140 130 L HN 0.020 nan 8.230 nan 0.000 0.463 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.101 63.100 0.001 0.000 0.800 131 P CB 0.000 31.706 31.700 0.010 0.000 0.726