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 3fs7_1_G DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 I N 1.352 121.874 120.570 -0.080 0.000 2.248 2 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 2 I C 2.343 178.454 176.117 -0.009 0.000 1.107 2 I CA 3.219 64.468 61.300 -0.085 0.000 1.373 2 I CB -0.037 37.857 38.000 -0.178 0.000 1.055 2 I HN 0.856 nan 8.210 nan 0.000 0.418 3 T N -2.866 111.689 114.554 0.002 0.000 3.163 3 T HA -0.029 4.320 4.350 -0.001 0.000 0.260 3 T C 1.336 176.047 174.700 0.019 0.000 1.156 3 T CA 0.701 62.816 62.100 0.024 0.000 1.072 3 T CB -0.596 68.286 68.868 0.024 0.000 0.937 3 T HN 0.285 nan 8.240 nan 0.000 0.528 4 D N 0.958 121.364 120.400 0.010 0.000 2.269 4 D HA 0.157 4.796 4.640 -0.001 0.000 0.208 4 D C 1.582 177.895 176.300 0.021 0.000 0.963 4 D CA 0.642 54.648 54.000 0.011 0.000 0.864 4 D CB 0.138 40.940 40.800 0.003 0.000 0.936 4 D HN 0.504 nan 8.370 nan 0.000 0.505 5 I N -1.006 119.583 120.570 0.032 0.000 4.338 5 I HA 0.099 4.268 4.170 -0.001 0.000 0.315 5 I C 0.245 176.400 176.117 0.063 0.000 1.262 5 I CA 0.133 61.461 61.300 0.047 0.000 1.298 5 I CB 1.032 39.066 38.000 0.056 0.000 1.257 5 I HN -0.230 nan 8.210 nan 0.000 0.444 6 L N 0.123 121.392 121.223 0.077 0.000 2.342 6 L HA 0.434 4.773 4.340 -0.001 0.000 0.271 6 L C 0.112 177.026 176.870 0.073 0.000 1.008 6 L CA -0.608 54.288 54.840 0.094 0.000 0.818 6 L CB 1.995 44.153 42.059 0.165 0.000 1.296 6 L HN -0.064 nan 8.230 nan 0.000 0.427 7 S N 0.810 116.544 115.700 0.058 0.000 2.528 7 S HA 0.321 4.791 4.470 -0.001 0.000 0.277 7 S C 1.077 175.708 174.600 0.052 0.000 1.297 7 S CA 0.052 58.279 58.200 0.044 0.000 1.052 7 S CB 1.504 64.721 63.200 0.028 0.000 0.917 7 S HN 0.715 nan 8.310 nan 0.000 0.492 8 A N 4.781 127.631 122.820 0.049 0.000 2.019 8 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 8 A C 2.005 179.615 177.584 0.042 0.000 1.164 8 A CA 1.908 53.978 52.037 0.054 0.000 0.644 8 A CB -0.601 18.426 19.000 0.046 0.000 0.805 8 A HN 0.863 nan 8.150 nan 0.000 0.449 9 K N 0.464 120.881 120.400 0.029 0.000 2.057 9 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 9 K C 1.220 177.825 176.600 0.009 0.000 1.050 9 K CA 1.889 58.187 56.287 0.019 0.000 0.935 9 K CB -0.342 32.166 32.500 0.014 0.000 0.715 9 K HN 0.337 nan 8.250 nan 0.000 0.439 10 D N 0.397 120.800 120.400 0.004 0.000 2.117 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 10 D C 1.933 178.203 176.300 -0.050 0.000 0.987 10 D CA 1.294 55.281 54.000 -0.023 0.000 0.829 10 D CB -0.106 40.682 40.800 -0.020 0.000 0.961 10 D HN 0.289 nan 8.370 nan 0.000 0.460 11 I N 0.917 121.482 120.570 -0.009 0.000 2.286 11 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 11 I C 2.446 178.579 176.117 0.025 0.000 1.115 11 I CA 0.962 62.264 61.300 0.004 0.000 1.392 11 I CB -0.132 37.944 38.000 0.128 0.000 1.065 11 I HN 0.027 nan 8.210 nan 0.000 0.418 12 E N 0.853 121.073 120.200 0.034 0.000 2.031 12 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 12 E C 2.273 178.887 176.600 0.024 0.000 0.994 12 E CA 1.782 58.205 56.400 0.039 0.000 0.800 12 E CB 0.085 29.805 29.700 0.033 0.000 0.752 12 E HN 0.364 nan 8.360 nan 0.000 0.447 13 S N 0.529 116.227 115.700 -0.002 0.000 2.370 13 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 13 S C 2.008 176.596 174.600 -0.020 0.000 1.033 13 S CA 1.102 59.294 58.200 -0.013 0.000 1.011 13 S CB -0.308 62.876 63.200 -0.027 0.000 0.852 13 S HN 0.488 nan 8.310 nan 0.000 0.457 14 A N 1.433 124.214 122.820 -0.066 0.000 1.877 14 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 14 A C 2.120 179.769 177.584 0.109 0.000 1.186 14 A CA 1.162 53.145 52.037 -0.090 0.000 0.620 14 A CB -0.734 17.983 19.000 -0.472 0.000 0.822 14 A HN 0.453 nan 8.150 nan 0.000 0.443 15 L N -0.254 121.058 121.223 0.148 0.000 2.141 15 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 15 L C 2.724 179.667 176.870 0.121 0.000 1.094 15 L CA 1.198 56.154 54.840 0.195 0.000 0.763 15 L CB -0.387 41.775 42.059 0.172 0.000 0.908 15 L HN 0.306 nan 8.230 nan 0.000 0.437 16 S N -0.252 115.494 115.700 0.078 0.000 2.399 16 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 16 S C 2.080 176.711 174.600 0.051 0.000 1.022 16 S CA 1.616 59.848 58.200 0.054 0.000 0.983 16 S CB -0.167 63.053 63.200 0.033 0.000 0.803 16 S HN 0.634 nan 8.310 nan 0.000 0.480 17 S N 0.100 115.833 115.700 0.057 0.000 2.524 17 S HA 0.025 4.495 4.470 -0.001 0.000 0.216 17 S C 1.338 175.974 174.600 0.059 0.000 0.987 17 S CA 0.248 58.473 58.200 0.042 0.000 0.909 17 S CB -0.459 62.754 63.200 0.021 0.000 0.781 17 S HN 0.701 nan 8.310 nan 0.000 0.521 18 C N 0.523 119.884 119.300 0.102 0.000 2.660 18 C HA 0.524 4.983 4.460 -0.001 0.000 0.265 18 C C 1.486 176.540 174.990 0.106 0.000 1.573 18 C CA -0.767 58.322 59.018 0.119 0.000 1.751 18 C CB -1.295 26.567 27.740 0.203 0.000 3.033 18 C HN 0.421 nan 8.230 nan 0.000 0.511 19 Q N 1.522 121.368 119.800 0.077 0.000 2.167 19 Q HA 0.081 4.420 4.340 -0.001 0.000 0.202 19 Q C 1.380 177.409 176.000 0.048 0.000 0.970 19 Q CA 1.360 57.200 55.803 0.061 0.000 0.855 19 Q CB 0.119 28.886 28.738 0.048 0.000 0.911 19 Q HN 0.880 nan 8.270 nan 0.000 0.438 20 A N 0.910 123.756 122.820 0.044 0.000 2.371 20 A HA 0.530 4.849 4.320 -0.001 0.000 0.257 20 A C -0.140 177.466 177.584 0.037 0.000 1.089 20 A CA -0.171 51.886 52.037 0.034 0.000 0.794 20 A CB 0.342 19.357 19.000 0.026 0.000 1.029 20 A HN 0.304 nan 8.150 nan 0.000 0.488 21 A N 2.170 125.007 122.820 0.028 0.000 2.540 21 A HA 0.397 4.716 4.320 -0.001 0.000 0.239 21 A C 0.474 178.078 177.584 0.032 0.000 1.061 21 A CA 0.711 52.764 52.037 0.027 0.000 0.758 21 A CB -0.266 18.745 19.000 0.019 0.000 0.991 21 A HN 1.081 nan 8.150 nan 0.000 0.502 22 D N 0.757 121.182 120.400 0.042 0.000 2.981 22 D HA -0.172 4.467 4.640 -0.001 0.000 0.223 22 D C 0.947 177.274 176.300 0.045 0.000 1.151 22 D CA 1.570 55.597 54.000 0.046 0.000 0.827 22 D CB -1.549 39.268 40.800 0.028 0.000 1.101 22 D HN 0.931 nan 8.370 nan 0.000 0.426 23 S N -1.098 114.639 115.700 0.062 0.000 2.540 23 S HA 0.130 4.599 4.470 -0.001 0.000 0.218 23 S C 0.416 175.046 174.600 0.049 0.000 0.977 23 S CA -0.613 57.611 58.200 0.040 0.000 0.918 23 S CB 0.165 63.388 63.200 0.037 0.000 0.806 23 S HN 0.232 nan 8.310 nan 0.000 0.496 24 F N 4.062 123.967 119.950 -0.074 0.000 2.495 24 F HA 0.479 5.006 4.527 -0.001 0.000 0.365 24 F C 0.081 175.774 175.800 -0.179 0.000 1.090 24 F CA -0.475 57.452 58.000 -0.123 0.000 1.235 24 F CB 0.445 39.352 39.000 -0.154 0.000 1.119 24 F HN 0.148 nan 8.300 nan 0.000 0.562 25 N N 5.647 123.766 118.700 -0.968 0.000 2.399 25 N HA 0.043 4.782 4.740 -0.001 0.000 0.284 25 N C 0.272 174.925 175.510 -1.429 0.000 1.025 25 N CA -0.531 51.930 53.050 -0.982 0.000 0.885 25 N CB 0.936 39.091 38.487 -0.554 0.000 1.339 25 N HN 0.728 nan 8.380 nan 0.000 0.487 26 Y N 3.798 123.216 120.300 -1.471 0.000 2.293 26 Y HA 0.112 4.661 4.550 -0.001 0.000 0.291 26 Y C 1.516 176.869 175.900 -0.912 0.000 1.137 26 Y CA 1.149 58.371 58.100 -1.463 0.000 1.202 26 Y CB -0.122 37.394 38.460 -1.574 0.000 0.990 26 Y HN 0.390 nan 8.280 nan 0.000 0.537 27 K N 0.623 120.401 120.400 -1.036 0.000 2.057 27 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 27 K C 2.294 178.735 176.600 -0.264 0.000 1.050 27 K CA 1.492 57.493 56.287 -0.477 0.000 0.935 27 K CB -0.243 31.951 32.500 -0.509 0.000 0.715 27 K HN 0.287 nan 8.250 nan 0.000 0.439 28 S N 0.958 116.446 115.700 -0.354 0.000 2.356 28 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 28 S C 1.661 176.179 174.600 -0.137 0.000 1.032 28 S CA 1.193 59.261 58.200 -0.220 0.000 1.005 28 S CB -0.338 62.718 63.200 -0.241 0.000 0.867 28 S HN 0.269 nan 8.310 nan 0.000 0.449 29 F N 1.648 121.389 119.950 -0.349 0.000 2.102 29 F HA -0.115 4.411 4.527 -0.002 0.000 0.298 29 F C 1.792 177.605 175.800 0.022 0.000 1.105 29 F CA 1.331 59.221 58.000 -0.183 0.000 1.239 29 F CB -0.356 38.535 39.000 -0.181 0.000 0.991 29 F HN 0.099 nan 8.300 nan 0.000 0.474 30 F N 0.118 120.177 119.950 0.182 0.000 2.126 30 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 30 F C 3.007 178.804 175.800 -0.006 0.000 1.096 30 F CA 1.302 59.389 58.000 0.144 0.000 1.255 30 F CB -1.736 37.383 39.000 0.199 0.000 0.997 30 F HN 0.104 nan 8.300 nan 0.000 0.479 31 S N -0.592 115.194 115.700 0.143 0.000 2.348 31 S HA -0.182 4.287 4.470 -0.001 0.000 0.221 31 S C 2.161 176.748 174.600 -0.022 0.000 1.033 31 S CA 2.189 60.414 58.200 0.042 0.000 1.010 31 S CB -0.592 62.606 63.200 -0.004 0.000 0.891 31 S HN 0.391 nan 8.310 nan 0.000 0.442 32 T N 2.264 116.762 114.554 -0.093 0.000 2.777 32 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 32 T C 1.852 176.454 174.700 -0.164 0.000 1.040 32 T CA 1.574 63.594 62.100 -0.134 0.000 1.141 32 T CB -0.618 68.147 68.868 -0.171 0.000 0.868 32 T HN 0.552 nan 8.240 nan 0.000 0.444 33 V N -0.426 119.328 119.914 -0.267 0.000 3.141 33 V HA 0.368 4.487 4.120 -0.001 0.000 0.265 33 V C 1.695 177.775 176.094 -0.023 0.000 1.126 33 V CA 0.768 62.947 62.300 -0.202 0.000 1.141 33 V CB -1.373 30.249 31.823 -0.336 0.000 0.743 33 V HN 0.610 nan 8.190 nan 0.000 0.492 34 G N 0.190 108.991 108.800 0.002 0.000 2.132 34 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.228 34 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.228 34 G C 0.273 175.212 174.900 0.065 0.000 1.000 34 G CA 0.377 45.498 45.100 0.033 0.000 0.693 34 G HN 0.618 nan 8.290 nan 0.000 0.515 35 L N 0.685 121.969 121.223 0.100 0.000 2.341 35 L HA 0.315 4.654 4.340 -0.001 0.000 0.214 35 L C 2.536 179.411 176.870 0.008 0.000 1.115 35 L CA 2.488 57.376 54.840 0.080 0.000 0.820 35 L CB -0.258 41.866 42.059 0.109 0.000 0.944 35 L HN 0.203 nan 8.230 nan 0.000 0.452 36 S N -0.748 114.972 115.700 0.033 0.000 2.399 36 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 36 S C 1.734 176.338 174.600 0.006 0.000 1.022 36 S CA 1.306 59.516 58.200 0.017 0.000 0.983 36 S CB -0.383 62.849 63.200 0.053 0.000 0.803 36 S HN 0.716 nan 8.310 nan 0.000 0.480 37 S N 0.102 115.811 115.700 0.014 0.000 2.597 37 S HA 0.263 4.732 4.470 -0.001 0.000 0.224 37 S C 0.298 174.905 174.600 0.012 0.000 0.955 37 S CA -0.419 57.788 58.200 0.012 0.000 0.933 37 S CB 0.149 63.357 63.200 0.013 0.000 0.788 37 S HN 0.033 nan 8.310 nan 0.000 0.488 38 K N 2.985 123.393 120.400 0.012 0.000 2.090 38 K HA 0.364 4.683 4.320 -0.001 0.000 0.250 38 K C 0.671 177.278 176.600 0.012 0.000 1.004 38 K CA -0.135 56.164 56.287 0.019 0.000 0.919 38 K CB 0.815 33.336 32.500 0.035 0.000 1.045 38 K HN 0.454 nan 8.250 nan 0.000 0.471 39 T N -1.958 112.606 114.554 0.017 0.000 2.849 39 T HA 0.200 4.549 4.350 -0.001 0.000 0.284 39 T C -1.787 172.923 174.700 0.017 0.000 1.004 39 T CA -1.623 60.485 62.100 0.013 0.000 1.021 39 T CB 0.869 69.744 68.868 0.012 0.000 1.013 39 T HN 0.132 nan 8.240 nan 0.000 0.527 40 P HA -0.116 nan 4.420 nan 0.000 0.217 40 P C 1.195 178.507 177.300 0.020 0.000 1.151 40 P CA 1.089 64.195 63.100 0.010 0.000 0.849 40 P CB 0.026 31.724 31.700 -0.003 0.000 0.787 41 D N -0.917 119.493 120.400 0.016 0.000 2.097 41 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 41 D C 2.065 178.386 176.300 0.037 0.000 0.984 41 D CA 1.166 55.177 54.000 0.018 0.000 0.826 41 D CB -0.336 40.471 40.800 0.011 0.000 0.973 41 D HN 0.300 nan 8.370 nan 0.000 0.460 42 Q N 0.144 119.969 119.800 0.042 0.000 2.084 42 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 42 Q C 2.451 178.509 176.000 0.096 0.000 0.978 42 Q CA 0.788 56.625 55.803 0.057 0.000 0.844 42 Q CB 0.028 28.796 28.738 0.050 0.000 0.898 42 Q HN 0.338 nan 8.270 nan 0.000 0.426 43 I N 0.612 121.247 120.570 0.108 0.000 2.394 43 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 43 I C 2.026 178.300 176.117 0.262 0.000 1.136 43 I CA 1.095 62.514 61.300 0.198 0.000 1.425 43 I CB -0.136 37.942 38.000 0.129 0.000 1.079 43 I HN 0.123 nan 8.210 nan 0.000 0.425 44 K N 0.813 121.299 120.400 0.142 0.000 2.097 44 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 44 K C 2.148 178.827 176.600 0.131 0.000 1.050 44 K CA 1.092 57.441 56.287 0.105 0.000 0.938 44 K CB -0.076 32.431 32.500 0.012 0.000 0.718 44 K HN 0.181 nan 8.250 nan 0.000 0.442 45 K N 1.123 121.577 120.400 0.091 0.000 2.026 45 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 45 K C 1.931 178.556 176.600 0.042 0.000 1.048 45 K CA 1.157 57.477 56.287 0.055 0.000 0.929 45 K CB -0.038 32.482 32.500 0.034 0.000 0.713 45 K HN -0.116 nan 8.250 nan 0.000 0.439 46 V N 1.305 121.267 119.914 0.081 0.000 2.324 46 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 46 V C 2.083 178.130 176.094 -0.078 0.000 1.060 46 V CA 2.161 64.489 62.300 0.048 0.000 1.042 46 V CB -0.634 31.333 31.823 0.240 0.000 0.650 46 V HN 0.399 nan 8.190 nan 0.000 0.450 47 F N 1.752 121.558 119.950 -0.239 0.000 2.126 47 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 47 F C 2.189 177.814 175.800 -0.292 0.000 1.096 47 F CA 1.811 59.517 58.000 -0.491 0.000 1.255 47 F CB -0.744 38.035 39.000 -0.369 0.000 0.997 47 F HN 0.150 nan 8.300 nan 0.000 0.479 48 G N 0.843 109.651 108.800 0.014 0.000 2.442 48 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 48 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 48 G C 1.734 176.524 174.900 -0.185 0.000 1.141 48 G CA 1.284 46.350 45.100 -0.057 0.000 0.763 48 G HN 0.500 nan 8.290 nan 0.000 0.554 49 I N -0.101 120.356 120.570 -0.189 0.000 2.286 49 I HA -0.065 4.104 4.170 -0.001 0.000 0.245 49 I C 2.385 178.342 176.117 -0.267 0.000 1.104 49 I CA 0.342 61.518 61.300 -0.206 0.000 1.397 49 I CB -0.153 37.723 38.000 -0.206 0.000 1.072 49 I HN 0.062 nan 8.210 nan 0.000 0.417 50 L N 0.331 121.343 121.223 -0.351 0.000 2.141 50 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 50 L C 1.217 177.867 176.870 -0.367 0.000 1.094 50 L CA 1.387 56.019 54.840 -0.346 0.000 0.763 50 L CB -0.946 40.886 42.059 -0.377 0.000 0.908 50 L HN 0.172 nan 8.230 nan 0.000 0.437 51 D N -0.392 119.712 120.400 -0.493 0.000 2.545 51 D HA -0.024 4.615 4.640 -0.001 0.000 0.227 51 D C 1.310 177.471 176.300 -0.231 0.000 1.150 51 D CA 0.216 53.964 54.000 -0.420 0.000 1.046 51 D CB 0.287 40.761 40.800 -0.544 0.000 1.098 51 D HN 0.315 nan 8.370 nan 0.000 0.502 52 Q N 0.846 120.540 119.800 -0.177 0.000 2.084 52 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 52 Q C 1.037 176.984 176.000 -0.088 0.000 0.978 52 Q CA 1.539 57.269 55.803 -0.122 0.000 0.844 52 Q CB 0.121 28.799 28.738 -0.101 0.000 0.898 52 Q HN 0.527 nan 8.270 nan 0.000 0.426 53 D N -0.301 120.055 120.400 -0.074 0.000 2.340 53 D HA -0.037 4.602 4.640 -0.001 0.000 0.220 53 D C -0.370 175.907 176.300 -0.038 0.000 1.039 53 D CA 0.104 54.077 54.000 -0.046 0.000 0.866 53 D CB -0.028 40.754 40.800 -0.030 0.000 0.913 53 D HN 0.059 nan 8.370 nan 0.000 0.523 54 K N -0.215 120.151 120.400 -0.057 0.000 3.125 54 K HA -0.178 4.141 4.320 -0.001 0.000 0.268 54 K C 0.811 177.405 176.600 -0.011 0.000 1.078 54 K CA 0.789 57.050 56.287 -0.044 0.000 0.775 54 K CB -2.475 30.004 32.500 -0.034 0.000 1.253 54 K HN 0.394 nan 8.250 nan 0.000 0.486 55 S N -1.046 114.660 115.700 0.010 0.000 2.528 55 S HA 0.171 4.640 4.470 -0.001 0.000 0.219 55 S C 1.530 176.188 174.600 0.097 0.000 0.985 55 S CA 0.800 59.047 58.200 0.079 0.000 0.914 55 S CB 0.631 63.907 63.200 0.126 0.000 0.776 55 S HN 0.974 nan 8.310 nan 0.000 0.526 56 G N -0.088 108.712 108.800 0.001 0.000 2.175 56 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 56 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 56 G C -0.121 174.587 174.900 -0.321 0.000 0.982 56 G CA 0.188 45.200 45.100 -0.146 0.000 0.641 56 G HN 0.516 nan 8.290 nan 0.000 0.527 57 F N -0.488 119.543 119.950 0.134 0.000 2.620 57 F HA 0.717 5.243 4.527 -0.002 0.000 0.320 57 F C 0.396 176.153 175.800 -0.072 0.000 1.069 57 F CA -1.249 56.844 58.000 0.156 0.000 0.953 57 F CB 1.506 40.558 39.000 0.086 0.000 1.322 57 F HN -0.090 nan 8.300 nan 0.000 0.479 58 I N 2.074 122.710 120.570 0.111 0.000 2.307 58 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 58 I C -0.604 175.509 176.117 -0.007 0.000 1.054 58 I CA -0.396 60.847 61.300 -0.096 0.000 1.218 58 I CB 0.675 38.549 38.000 -0.210 0.000 1.398 58 I HN 0.541 nan 8.210 nan 0.000 0.475 59 E N 3.591 123.782 120.200 -0.015 0.000 2.349 59 E HA 0.244 4.593 4.350 -0.001 0.000 0.262 59 E C 1.345 177.920 176.600 -0.041 0.000 1.088 59 E CA 0.273 56.662 56.400 -0.019 0.000 0.899 59 E CB 0.671 30.361 29.700 -0.016 0.000 1.044 59 E HN 0.576 nan 8.360 nan 0.000 0.420 60 E N 2.328 122.506 120.200 -0.037 0.000 2.086 60 E HA -0.297 4.052 4.350 -0.001 0.000 0.200 60 E C 1.531 178.111 176.600 -0.034 0.000 1.012 60 E CA 1.962 58.339 56.400 -0.038 0.000 0.812 60 E CB -0.947 28.738 29.700 -0.025 0.000 0.743 60 E HN 0.668 nan 8.360 nan 0.000 0.453 61 E N 0.612 120.795 120.200 -0.029 0.000 2.204 61 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 61 E C 1.750 178.333 176.600 -0.029 0.000 0.990 61 E CA 1.604 57.989 56.400 -0.025 0.000 0.821 61 E CB -0.267 29.419 29.700 -0.023 0.000 0.750 61 E HN 0.753 nan 8.360 nan 0.000 0.477 62 E N 0.094 120.269 120.200 -0.042 0.000 2.216 62 E HA -0.043 4.307 4.350 -0.001 0.000 0.192 62 E C 1.987 178.571 176.600 -0.027 0.000 0.988 62 E CA 0.347 56.716 56.400 -0.052 0.000 0.834 62 E CB -0.011 29.636 29.700 -0.090 0.000 0.772 62 E HN 0.107 nan 8.360 nan 0.000 0.479 63 L N 1.155 122.353 121.223 -0.041 0.000 2.156 63 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 63 L C 2.062 178.946 176.870 0.023 0.000 1.095 63 L CA 1.597 56.411 54.840 -0.043 0.000 0.770 63 L CB -0.117 41.848 42.059 -0.157 0.000 0.914 63 L HN 0.056 nan 8.230 nan 0.000 0.439 64 Q N -0.903 118.898 119.800 0.003 0.000 2.226 64 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 64 Q C 1.574 177.584 176.000 0.017 0.000 0.975 64 Q CA 1.086 56.891 55.803 0.003 0.000 0.866 64 Q CB -0.010 28.724 28.738 -0.007 0.000 0.915 64 Q HN 0.505 nan 8.270 nan 0.000 0.440 65 L N -0.244 120.998 121.223 0.031 0.000 2.653 65 L HA 0.061 4.400 4.340 -0.001 0.000 0.231 65 L C 1.500 178.412 176.870 0.070 0.000 1.153 65 L CA -0.407 54.449 54.840 0.027 0.000 0.933 65 L CB -0.233 41.823 42.059 -0.005 0.000 1.175 65 L HN 0.144 nan 8.230 nan 0.000 0.473 66 F N 1.558 121.490 119.950 -0.030 0.000 2.045 66 F HA -0.334 4.193 4.527 -0.001 0.000 0.297 66 F C 2.025 177.938 175.800 0.189 0.000 1.114 66 F CA 1.998 60.038 58.000 0.068 0.000 1.207 66 F CB -0.136 38.893 39.000 0.047 0.000 0.964 66 F HN -0.018 nan 8.300 nan 0.000 0.486 67 L N 0.006 121.250 121.223 0.035 0.000 2.079 67 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 67 L C 2.385 179.329 176.870 0.124 0.000 1.081 67 L CA 1.669 56.501 54.840 -0.013 0.000 0.752 67 L CB -0.793 41.243 42.059 -0.039 0.000 0.896 67 L HN 0.159 nan 8.230 nan 0.000 0.433 68 K N -0.016 120.415 120.400 0.052 0.000 2.280 68 K HA -0.106 4.213 4.320 -0.001 0.000 0.202 68 K C 1.683 178.280 176.600 -0.005 0.000 1.047 68 K CA 0.795 57.102 56.287 0.032 0.000 0.942 68 K CB -0.173 32.329 32.500 0.004 0.000 0.739 68 K HN 0.416 nan 8.250 nan 0.000 0.457 69 N N 0.088 118.742 118.700 -0.076 0.000 2.331 69 N HA -0.082 4.657 4.740 -0.001 0.000 0.180 69 N C 1.381 176.688 175.510 -0.339 0.000 1.019 69 N CA 1.112 53.999 53.050 -0.271 0.000 0.881 69 N CB 0.011 38.208 38.487 -0.484 0.000 0.972 69 N HN 0.189 nan 8.380 nan 0.000 0.435 70 F N -0.065 119.852 119.950 -0.055 0.000 2.374 70 F HA 0.177 4.703 4.527 -0.001 0.000 0.291 70 F C 1.168 176.993 175.800 0.043 0.000 1.084 70 F CA 0.051 58.072 58.000 0.035 0.000 1.413 70 F CB 0.273 39.370 39.000 0.160 0.000 1.099 70 F HN -0.228 nan 8.300 nan 0.000 0.534 71 S N -0.602 115.228 115.700 0.218 0.000 2.668 71 S HA 0.241 4.710 4.470 -0.001 0.000 0.277 71 S C 0.703 175.351 174.600 0.079 0.000 1.170 71 S CA -0.347 57.928 58.200 0.125 0.000 0.994 71 S CB 1.084 64.365 63.200 0.135 0.000 1.051 71 S HN 0.173 nan 8.310 nan 0.000 0.484 72 S N 3.334 119.059 115.700 0.042 0.000 2.465 72 S HA -0.069 4.400 4.470 -0.001 0.000 0.241 72 S C 1.383 176.000 174.600 0.029 0.000 1.000 72 S CA 1.355 59.569 58.200 0.023 0.000 0.964 72 S CB -0.361 62.844 63.200 0.008 0.000 0.763 72 S HN 0.583 nan 8.310 nan 0.000 0.512 73 S N 1.569 117.293 115.700 0.040 0.000 2.603 73 S HA 0.508 4.977 4.470 -0.001 0.000 0.220 73 S C 0.948 175.575 174.600 0.045 0.000 0.967 73 S CA 0.228 58.451 58.200 0.038 0.000 0.920 73 S CB -0.287 62.936 63.200 0.039 0.000 0.773 73 S HN 0.802 nan 8.310 nan 0.000 0.529 74 A N 2.659 125.514 122.820 0.058 0.000 2.366 74 A HA 0.450 4.769 4.320 -0.001 0.000 0.249 74 A C 0.687 178.294 177.584 0.038 0.000 1.084 74 A CA -0.671 51.404 52.037 0.063 0.000 0.794 74 A CB 0.206 19.259 19.000 0.090 0.000 1.034 74 A HN 0.593 nan 8.150 nan 0.000 0.491 75 R N 0.490 121.009 120.500 0.032 0.000 2.615 75 R HA 0.497 4.837 4.340 -0.001 0.000 0.270 75 R C -0.832 175.468 176.300 0.000 0.000 1.081 75 R CA -0.701 55.409 56.100 0.016 0.000 1.154 75 R CB 0.224 30.534 30.300 0.017 0.000 1.063 75 R HN 0.262 nan 8.270 nan 0.000 0.519 76 V N 3.068 122.980 119.914 -0.004 0.000 2.715 76 V HA 0.079 4.198 4.120 -0.001 0.000 0.299 76 V C 0.840 176.915 176.094 -0.031 0.000 1.054 76 V CA -0.334 61.958 62.300 -0.013 0.000 1.077 76 V CB 0.835 32.654 31.823 -0.007 0.000 0.972 76 V HN 0.530 nan 8.190 nan 0.000 0.484 77 L N 4.089 125.278 121.223 -0.056 0.000 2.417 77 L HA 0.279 4.618 4.340 -0.001 0.000 0.268 77 L C 1.110 177.959 176.870 -0.035 0.000 1.158 77 L CA -0.193 54.596 54.840 -0.086 0.000 0.819 77 L CB 1.054 43.016 42.059 -0.162 0.000 1.112 77 L HN 0.886 nan 8.230 nan 0.000 0.458 78 T N -1.270 113.273 114.554 -0.019 0.000 2.766 78 T HA 0.059 4.408 4.350 -0.001 0.000 0.295 78 T C 1.200 175.905 174.700 0.008 0.000 1.024 78 T CA -0.501 61.599 62.100 0.001 0.000 1.018 78 T CB 1.022 69.897 68.868 0.012 0.000 1.002 78 T HN 0.584 nan 8.240 nan 0.000 0.532 79 S N 0.879 116.586 115.700 0.011 0.000 2.368 79 S HA -0.055 4.415 4.470 -0.001 0.000 0.225 79 S C 2.500 177.116 174.600 0.027 0.000 1.030 79 S CA 1.005 59.214 58.200 0.016 0.000 0.999 79 S CB -0.995 62.212 63.200 0.012 0.000 0.844 79 S HN 0.885 nan 8.310 nan 0.000 0.459 80 A N 1.614 124.451 122.820 0.029 0.000 1.877 80 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 80 A C 2.020 179.639 177.584 0.058 0.000 1.186 80 A CA 1.499 53.559 52.037 0.038 0.000 0.620 80 A CB -0.591 18.428 19.000 0.031 0.000 0.822 80 A HN 0.534 nan 8.150 nan 0.000 0.443 81 E N -0.821 119.415 120.200 0.060 0.000 2.058 81 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 81 E C 2.116 178.789 176.600 0.121 0.000 0.997 81 E CA 1.724 58.181 56.400 0.095 0.000 0.801 81 E CB -0.342 29.395 29.700 0.061 0.000 0.746 81 E HN 0.606 nan 8.360 nan 0.000 0.450 82 T N 1.173 115.773 114.554 0.076 0.000 2.746 82 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 82 T C 1.790 176.555 174.700 0.109 0.000 1.039 82 T CA 1.330 63.484 62.100 0.090 0.000 1.142 82 T CB -0.110 68.777 68.868 0.032 0.000 0.866 82 T HN 0.122 nan 8.240 nan 0.000 0.444 83 K N 1.161 121.610 120.400 0.081 0.000 2.026 83 K HA -0.046 4.273 4.320 -0.001 0.000 0.208 83 K C 2.548 179.211 176.600 0.105 0.000 1.048 83 K CA 1.340 57.671 56.287 0.073 0.000 0.929 83 K CB -0.360 32.171 32.500 0.051 0.000 0.713 83 K HN 0.278 nan 8.250 nan 0.000 0.439 84 A N 0.902 123.797 122.820 0.123 0.000 1.933 84 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 84 A C 1.992 179.712 177.584 0.227 0.000 1.175 84 A CA 1.092 53.214 52.037 0.141 0.000 0.628 84 A CB -0.709 18.360 19.000 0.114 0.000 0.814 84 A HN 0.464 nan 8.150 nan 0.000 0.444 85 F N 0.152 120.138 119.950 0.059 0.000 2.051 85 F HA -0.116 4.410 4.527 -0.001 0.000 0.296 85 F C 1.985 177.758 175.800 -0.046 0.000 1.122 85 F CA 1.396 59.397 58.000 0.002 0.000 1.201 85 F CB -0.930 38.050 39.000 -0.033 0.000 0.978 85 F HN 0.228 nan 8.300 nan 0.000 0.472 86 L N 0.873 122.177 121.223 0.136 0.000 2.042 86 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 86 L C 2.428 179.331 176.870 0.054 0.000 1.076 86 L CA 2.251 57.100 54.840 0.014 0.000 0.749 86 L CB -1.469 40.592 42.059 0.002 0.000 0.893 86 L HN 0.142 nan 8.230 nan 0.000 0.432 87 A N -0.571 122.301 122.820 0.086 0.000 1.908 87 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 87 A C 2.438 180.076 177.584 0.089 0.000 1.181 87 A CA 2.003 54.087 52.037 0.078 0.000 0.627 87 A CB -1.174 17.874 19.000 0.080 0.000 0.818 87 A HN 0.597 nan 8.150 nan 0.000 0.445 88 A N -1.054 121.841 122.820 0.125 0.000 1.969 88 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 88 A C 2.254 179.882 177.584 0.073 0.000 1.169 88 A CA 1.794 53.908 52.037 0.128 0.000 0.635 88 A CB -0.895 18.228 19.000 0.205 0.000 0.810 88 A HN 0.705 nan 8.150 nan 0.000 0.445 89 G N -1.154 107.675 108.800 0.049 0.000 2.545 89 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 89 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 89 G C 0.380 175.315 174.900 0.059 0.000 1.144 89 G CA 0.720 45.844 45.100 0.039 0.000 0.813 89 G HN 0.412 nan 8.290 nan 0.000 0.531 90 D N 1.540 121.970 120.400 0.050 0.000 2.551 90 D HA 0.153 4.792 4.640 -0.001 0.000 0.223 90 D C 1.944 178.272 176.300 0.047 0.000 1.144 90 D CA 0.198 54.228 54.000 0.050 0.000 1.025 90 D CB 0.263 41.083 40.800 0.033 0.000 1.085 90 D HN 0.186 nan 8.370 nan 0.000 0.506 91 T N -0.922 113.664 114.554 0.054 0.000 3.055 91 T HA -0.139 4.210 4.350 -0.001 0.000 0.265 91 T C 1.003 175.726 174.700 0.038 0.000 1.111 91 T CA 0.659 62.787 62.100 0.047 0.000 1.118 91 T CB -0.048 68.849 68.868 0.049 0.000 0.909 91 T HN 0.303 nan 8.240 nan 0.000 0.501 92 D N 0.547 120.971 120.400 0.039 0.000 2.363 92 D HA 0.279 4.918 4.640 -0.001 0.000 0.214 92 D C 1.403 177.713 176.300 0.017 0.000 1.093 92 D CA 0.007 54.025 54.000 0.030 0.000 0.837 92 D CB -0.760 40.062 40.800 0.037 0.000 0.948 92 D HN 0.413 nan 8.370 nan 0.000 0.507 93 G N 2.106 110.916 108.800 0.017 0.000 2.356 93 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.296 93 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.296 93 G C 0.490 175.382 174.900 -0.012 0.000 1.022 93 G CA 0.649 45.753 45.100 0.005 0.000 0.961 93 G HN 0.592 nan 8.290 nan 0.000 0.510 94 D N -1.178 119.207 120.400 -0.025 0.000 2.349 94 D HA 0.348 4.987 4.640 -0.001 0.000 0.214 94 D C 1.740 177.994 176.300 -0.077 0.000 1.063 94 D CA 0.425 54.387 54.000 -0.063 0.000 0.847 94 D CB -0.407 40.331 40.800 -0.103 0.000 0.933 94 D HN 1.463 nan 8.370 nan 0.000 0.513 95 G N -1.098 107.675 108.800 -0.045 0.000 2.176 95 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.253 95 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.253 95 G C 0.432 175.309 174.900 -0.040 0.000 0.979 95 G CA 0.567 45.643 45.100 -0.040 0.000 0.641 95 G HN 0.862 nan 8.290 nan 0.000 0.530 96 K N -0.614 119.765 120.400 -0.036 0.000 2.439 96 K HA 0.924 5.243 4.320 -0.001 0.000 0.260 96 K C -0.630 176.023 176.600 0.088 0.000 1.032 96 K CA -0.257 56.032 56.287 0.005 0.000 0.882 96 K CB 1.221 33.699 32.500 -0.037 0.000 1.420 96 K HN 0.684 nan 8.250 nan 0.000 0.455 97 I N 1.641 122.308 120.570 0.162 0.000 2.362 97 I HA 0.505 4.674 4.170 -0.001 0.000 0.289 97 I C 0.846 177.230 176.117 0.446 0.000 0.994 97 I CA -1.007 60.437 61.300 0.240 0.000 1.158 97 I CB 1.864 39.971 38.000 0.178 0.000 1.315 97 I HN 0.829 nan 8.210 nan 0.000 0.451 98 G N 3.504 112.539 108.800 0.392 0.000 2.522 98 G HA2 0.340 4.299 3.960 -0.001 0.000 0.304 98 G HA3 0.340 4.299 3.960 -0.001 0.000 0.304 98 G C 0.763 175.644 174.900 -0.031 0.000 1.210 98 G CA -0.462 44.806 45.100 0.280 0.000 0.960 98 G HN 0.432 nan 8.290 nan 0.000 0.497 99 V N -0.137 119.414 119.914 -0.605 0.000 2.407 99 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 99 V C 2.668 178.594 176.094 -0.280 0.000 1.055 99 V CA 2.779 64.511 62.300 -0.947 0.000 1.049 99 V CB -0.471 30.747 31.823 -1.009 0.000 0.662 99 V HN 0.786 nan 8.190 nan 0.000 0.455 100 E N 0.052 120.161 120.200 -0.151 0.000 2.106 100 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 100 E C 2.159 178.772 176.600 0.021 0.000 0.984 100 E CA 1.614 57.985 56.400 -0.048 0.000 0.806 100 E CB -0.205 29.478 29.700 -0.029 0.000 0.750 100 E HN 0.718 nan 8.360 nan 0.000 0.458 101 E N -0.447 119.792 120.200 0.066 0.000 2.106 101 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 101 E C 1.641 178.335 176.600 0.157 0.000 0.984 101 E CA 0.608 57.073 56.400 0.108 0.000 0.806 101 E CB -0.135 29.646 29.700 0.134 0.000 0.750 101 E HN 0.198 nan 8.360 nan 0.000 0.458 102 F N 1.978 121.968 119.950 0.067 0.000 2.146 102 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 102 F C 2.140 177.985 175.800 0.074 0.000 1.096 102 F CA 1.496 59.576 58.000 0.133 0.000 1.275 102 F CB 0.002 39.174 39.000 0.286 0.000 1.008 102 F HN -0.073 nan 8.300 nan 0.000 0.480 103 Q N -0.899 118.935 119.800 0.057 0.000 2.124 103 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 103 Q C 2.475 178.432 176.000 -0.072 0.000 0.977 103 Q CA 1.774 57.547 55.803 -0.049 0.000 0.850 103 Q CB -0.487 28.248 28.738 -0.005 0.000 0.901 103 Q HN 0.416 nan 8.270 nan 0.000 0.429 104 S N 0.460 116.149 115.700 -0.017 0.000 2.368 104 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 104 S C 1.909 176.527 174.600 0.030 0.000 1.029 104 S CA 0.686 58.893 58.200 0.012 0.000 0.988 104 S CB -0.155 63.068 63.200 0.037 0.000 0.838 104 S HN 0.300 nan 8.310 nan 0.000 0.462 105 L N 0.976 122.206 121.223 0.012 0.000 2.012 105 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 105 L C 2.527 179.505 176.870 0.179 0.000 1.073 105 L CA 1.355 56.254 54.840 0.097 0.000 0.748 105 L CB -0.592 41.490 42.059 0.038 0.000 0.891 105 L HN 0.253 nan 8.230 nan 0.000 0.431 106 V N -1.320 118.486 119.914 -0.180 0.000 2.307 106 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 106 V C 1.514 177.578 176.094 -0.051 0.000 1.045 106 V CA 1.391 63.504 62.300 -0.311 0.000 1.024 106 V CB -0.447 31.014 31.823 -0.604 0.000 0.651 106 V HN 0.248 nan 8.190 nan 0.000 0.449 107 K N 0.000 120.375 120.400 -0.041 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.287 56.287 0.000 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543