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 1w89_1_B DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.294 175.328 -0.057 0.000 0.993 -2 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 -2 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 -1 G N 1.515 110.365 108.800 0.083 0.000 2.712 -1 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 -1 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 -1 G C 0.725 175.663 174.900 0.064 0.000 1.142 -1 G CA 0.512 45.639 45.100 0.044 0.000 0.789 -1 G HN 0.367 nan 8.290 nan 0.000 0.535 0 S N 0.061 115.821 115.700 0.100 0.000 2.545 0 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 0 S C 1.888 176.609 174.600 0.201 0.000 1.299 0 S CA 0.281 58.558 58.200 0.128 0.000 1.048 0 S CB 1.099 64.379 63.200 0.133 0.000 0.938 0 S HN 0.353 nan 8.310 nan 0.000 0.496 1 T N 0.739 115.391 114.554 0.164 0.000 3.072 1 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 1 T C 0.763 175.541 174.700 0.130 0.000 1.127 1 T CA 0.836 63.043 62.100 0.179 0.000 1.107 1 T CB -0.597 68.335 68.868 0.105 0.000 0.910 1 T HN 0.689 nan 8.240 nan 0.000 0.513 2 T N 0.674 115.282 114.554 0.090 0.000 2.812 2 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 2 T C -0.867 173.827 174.700 -0.011 0.000 0.990 2 T CA -1.123 60.911 62.100 -0.109 0.000 0.960 2 T CB 1.165 69.980 68.868 -0.087 0.000 0.948 2 T HN 0.428 nan 8.240 nan 0.000 0.438 3 F N -0.265 119.658 119.950 -0.045 0.000 2.654 3 F HA 0.630 5.157 4.527 -0.000 0.000 0.308 3 F C -0.975 174.794 175.800 -0.053 0.000 1.108 3 F CA -1.450 56.520 58.000 -0.052 0.000 0.957 3 F CB 0.945 39.911 39.000 -0.057 0.000 1.309 3 F HN 0.347 nan 8.300 nan 0.000 0.446 4 N N 2.246 121.042 118.700 0.160 0.000 2.472 4 N HA 0.297 5.037 4.740 -0.000 0.000 0.277 4 N C -0.511 175.100 175.510 0.168 0.000 1.081 4 N CA -0.355 52.757 53.050 0.104 0.000 0.973 4 N CB 1.577 40.115 38.487 0.085 0.000 1.105 4 N HN 0.484 nan 8.380 nan 0.000 0.470 5 I N 2.913 123.532 120.570 0.081 0.000 2.517 5 I HA -0.031 4.139 4.170 -0.000 0.000 0.285 5 I C 1.689 177.809 176.117 0.006 0.000 1.106 5 I CA 0.245 61.566 61.300 0.036 0.000 1.402 5 I CB 0.681 38.640 38.000 -0.068 0.000 1.399 5 I HN 0.347 nan 8.210 nan 0.000 0.535 6 Q N 4.429 124.285 119.800 0.094 0.000 2.250 6 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 6 Q C -0.125 176.049 176.000 0.290 0.000 0.941 6 Q CA 0.795 56.698 55.803 0.166 0.000 0.872 6 Q CB 0.404 29.194 28.738 0.087 0.000 0.965 6 Q HN 0.862 nan 8.270 nan 0.000 0.480 7 D N -3.344 117.221 120.400 0.275 0.000 2.792 7 D HA 0.250 4.890 4.640 -0.000 0.000 0.335 7 D C 0.815 177.245 176.300 0.217 0.000 1.353 7 D CA -0.126 54.043 54.000 0.282 0.000 0.839 7 D CB -0.281 40.609 40.800 0.149 0.000 1.396 7 D HN -0.101 nan 8.370 nan 0.000 0.479 8 G N -0.350 108.560 108.800 0.184 0.000 2.586 8 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 8 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 8 G C -0.836 174.163 174.900 0.165 0.000 1.216 8 G CA 1.511 46.705 45.100 0.157 0.000 0.786 8 G HN 0.500 nan 8.290 nan 0.000 0.583 9 P HA -0.081 nan 4.420 nan 0.000 0.216 9 P C 1.255 178.608 177.300 0.088 0.000 1.150 9 P CA 1.550 64.707 63.100 0.094 0.000 0.843 9 P CB -0.002 31.737 31.700 0.066 0.000 0.787 10 D N -1.866 118.589 120.400 0.092 0.000 2.117 10 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 10 D C 1.652 177.999 176.300 0.078 0.000 0.987 10 D CA 0.954 54.990 54.000 0.060 0.000 0.829 10 D CB -0.756 40.083 40.800 0.065 0.000 0.961 10 D HN 0.011 nan 8.370 nan 0.000 0.460 11 F N 0.665 120.618 119.950 0.005 0.000 2.134 11 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 11 F C 2.423 178.244 175.800 0.034 0.000 1.097 11 F CA 1.506 59.513 58.000 0.012 0.000 1.264 11 F CB -0.237 38.771 39.000 0.014 0.000 1.001 11 F HN -0.036 nan 8.300 nan 0.000 0.479 12 Q N 0.343 120.255 119.800 0.188 0.000 2.079 12 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 12 Q C 1.827 177.835 176.000 0.014 0.000 0.974 12 Q CA 2.102 57.972 55.803 0.112 0.000 0.840 12 Q CB -0.476 28.340 28.738 0.130 0.000 0.898 12 Q HN 0.449 nan 8.270 nan 0.000 0.430 13 D N -0.598 119.799 120.400 -0.005 0.000 2.085 13 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 13 D C 1.540 177.783 176.300 -0.095 0.000 0.981 13 D CA 1.313 55.286 54.000 -0.044 0.000 0.834 13 D CB 0.080 40.854 40.800 -0.043 0.000 0.992 13 D HN 0.223 nan 8.370 nan 0.000 0.457 14 R N -0.673 119.745 120.500 -0.137 0.000 2.246 14 R HA 0.132 4.471 4.340 -0.000 0.000 0.199 14 R C 1.792 178.020 176.300 -0.120 0.000 0.984 14 R CA 0.266 56.261 56.100 -0.175 0.000 1.015 14 R CB 0.660 30.747 30.300 -0.356 0.000 0.930 14 R HN 0.168 nan 8.270 nan 0.000 0.475 15 V N -0.715 119.023 119.914 -0.293 0.000 2.784 15 V HA -0.049 4.071 4.120 -0.000 0.000 0.231 15 V C 2.065 177.998 176.094 -0.269 0.000 1.128 15 V CA 0.539 62.584 62.300 -0.425 0.000 1.178 15 V CB -0.191 30.970 31.823 -1.103 0.000 0.943 15 V HN -0.079 nan 8.190 nan 0.000 0.500 16 V N 1.254 121.031 119.914 -0.228 0.000 2.392 16 V HA -0.176 3.943 4.120 -0.000 0.000 0.249 16 V C 1.456 177.540 176.094 -0.016 0.000 1.059 16 V CA 1.984 64.266 62.300 -0.030 0.000 1.051 16 V CB -0.645 31.234 31.823 0.093 0.000 0.658 16 V HN 0.572 nan 8.190 nan 0.000 0.455 17 N N -0.274 118.406 118.700 -0.035 0.000 2.275 17 N HA 0.129 4.869 4.740 -0.000 0.000 0.236 17 N C 0.355 175.846 175.510 -0.033 0.000 1.154 17 N CA 0.118 53.155 53.050 -0.022 0.000 0.866 17 N CB 0.796 39.275 38.487 -0.014 0.000 1.093 17 N HN 0.384 nan 8.380 nan 0.000 0.515 18 S N 0.207 115.881 115.700 -0.043 0.000 2.576 18 S HA 0.108 4.578 4.470 -0.000 0.000 0.276 18 S C 1.049 175.638 174.600 -0.018 0.000 1.339 18 S CA -0.140 58.041 58.200 -0.032 0.000 1.039 18 S CB 1.439 64.621 63.200 -0.029 0.000 0.902 18 S HN 0.207 nan 8.310 nan 0.000 0.516 19 E N 1.246 121.439 120.200 -0.013 0.000 2.474 19 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 19 E C 0.230 176.828 176.600 -0.004 0.000 1.039 19 E CA 0.073 56.468 56.400 -0.008 0.000 0.881 19 E CB 0.394 30.089 29.700 -0.008 0.000 0.970 19 E HN 0.784 nan 8.360 nan 0.000 0.486 20 T N -1.000 113.554 114.554 -0.001 0.000 2.912 20 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 20 T C -2.810 171.888 174.700 -0.004 0.000 1.030 20 T CA -2.368 59.733 62.100 0.003 0.000 1.020 20 T CB 2.020 70.897 68.868 0.015 0.000 1.056 20 T HN -0.244 nan 8.240 nan 0.000 0.480 21 P HA 0.274 nan 4.420 nan 0.000 0.266 21 P C -0.885 176.403 177.300 -0.020 0.000 1.193 21 P CA -0.279 62.809 63.100 -0.021 0.000 0.770 21 P CB 0.434 32.115 31.700 -0.032 0.000 0.836 22 V N 3.122 123.016 119.914 -0.033 0.000 2.638 22 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 22 V C 0.154 176.224 176.094 -0.040 0.000 1.052 22 V CA -0.827 61.444 62.300 -0.047 0.000 0.885 22 V CB 2.438 34.213 31.823 -0.080 0.000 0.999 22 V HN 0.220 nan 8.190 nan 0.000 0.424 23 V N 5.228 125.118 119.914 -0.040 0.000 2.407 23 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 23 V C -0.215 175.820 176.094 -0.099 0.000 1.037 23 V CA -0.326 61.973 62.300 -0.002 0.000 0.900 23 V CB 1.920 33.790 31.823 0.078 0.000 0.983 23 V HN 0.649 nan 8.190 nan 0.000 0.459 24 V N 4.419 124.282 119.914 -0.085 0.000 2.334 24 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 24 V C -0.389 175.602 176.094 -0.172 0.000 1.016 24 V CA -0.610 61.587 62.300 -0.172 0.000 0.832 24 V CB 1.639 33.381 31.823 -0.134 0.000 0.999 24 V HN 0.904 nan 8.190 nan 0.000 0.439 25 D N 4.420 124.688 120.400 -0.220 0.000 2.443 25 D HA 0.352 4.992 4.640 -0.000 0.000 0.221 25 D C -0.637 175.599 176.300 -0.107 0.000 1.097 25 D CA -0.328 53.606 54.000 -0.111 0.000 0.865 25 D CB 0.516 41.267 40.800 -0.082 0.000 1.034 25 D HN 0.286 nan 8.370 nan 0.000 0.511 26 F N 5.163 125.083 119.950 -0.049 0.000 2.438 26 F HA 0.238 4.765 4.527 -0.000 0.000 0.360 26 F C 1.023 176.778 175.800 -0.075 0.000 1.118 26 F CA -0.138 57.807 58.000 -0.091 0.000 1.164 26 F CB 0.464 39.406 39.000 -0.097 0.000 1.131 26 F HN 0.385 nan 8.300 nan 0.000 0.527 27 H N 1.457 120.514 119.070 -0.021 0.000 2.949 27 H HA 0.937 5.493 4.556 0.000 0.000 0.356 27 H C -1.650 173.531 175.328 -0.244 0.000 1.212 27 H CA -1.578 54.390 56.048 -0.132 0.000 1.136 27 H CB 1.596 31.277 29.762 -0.135 0.000 1.869 27 H HN 0.569 nan 8.280 nan 0.000 0.556 28 A N 1.010 123.629 122.820 -0.335 0.000 2.539 28 A HA 0.238 4.558 4.320 -0.000 0.000 0.296 28 A C 0.522 177.812 177.584 -0.490 0.000 1.073 28 A CA -0.772 50.877 52.037 -0.647 0.000 0.700 28 A CB 2.213 20.289 19.000 -1.539 0.000 1.296 28 A HN 0.669 nan 8.150 nan 0.000 0.405 29 Q N 0.870 120.470 119.800 -0.334 0.000 2.224 29 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 29 Q C 1.483 177.462 176.000 -0.035 0.000 0.970 29 Q CA 1.720 57.456 55.803 -0.111 0.000 0.865 29 Q CB -0.062 28.677 28.738 0.001 0.000 0.922 29 Q HN 0.977 nan 8.270 nan 0.000 0.445 30 W N -0.952 120.374 121.300 0.043 0.000 3.077 30 W HA 0.153 4.813 4.660 0.000 0.000 0.245 30 W C 0.341 176.880 176.519 0.033 0.000 1.316 30 W CA -0.559 56.804 57.345 0.032 0.000 1.537 30 W CB -0.633 28.841 29.460 0.024 0.000 1.131 30 W HN -0.009 nan 8.180 nan 0.000 0.695 31 C N 3.556 122.821 119.300 -0.057 0.000 2.203 31 C HA 0.559 5.019 4.460 -0.000 0.000 0.325 31 C C 2.201 177.194 174.990 0.006 0.000 1.156 31 C CA 0.254 59.272 59.018 0.000 0.000 1.597 31 C CB -0.419 27.155 27.740 -0.276 0.000 2.148 31 C HN 0.512 nan 8.230 nan 0.000 0.472 32 G N 6.936 115.777 108.800 0.068 0.000 2.766 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 32 G C -0.501 174.410 174.900 0.019 0.000 1.225 32 G CA 1.640 46.767 45.100 0.044 0.000 0.784 32 G HN 0.633 nan 8.290 nan 0.000 0.631 33 P HA -0.118 nan 4.420 nan 0.000 0.218 33 P C 1.935 179.235 177.300 0.000 0.000 1.150 33 P CA 1.433 64.543 63.100 0.016 0.000 0.841 33 P CB -0.285 31.433 31.700 0.030 0.000 0.784 34 C N -0.612 118.678 119.300 -0.017 0.000 2.419 34 C HA -0.065 4.395 4.460 -0.000 0.000 0.281 34 C C 2.323 177.278 174.990 -0.058 0.000 1.336 34 C CA 0.572 59.568 59.018 -0.037 0.000 1.770 34 C CB -1.242 26.466 27.740 -0.052 0.000 1.929 34 C HN 0.294 nan 8.230 nan 0.000 0.509 35 K N 0.900 121.273 120.400 -0.045 0.000 2.283 35 K HA 0.031 4.350 4.320 -0.000 0.000 0.202 35 K C 1.555 178.133 176.600 -0.037 0.000 1.048 35 K CA 1.071 57.331 56.287 -0.045 0.000 0.948 35 K CB -0.256 32.228 32.500 -0.027 0.000 0.742 35 K HN 0.553 nan 8.250 nan 0.000 0.458 36 I N 0.409 120.964 120.570 -0.025 0.000 2.270 36 I HA -0.195 3.975 4.170 -0.000 0.000 0.239 36 I C 2.340 178.442 176.117 -0.025 0.000 1.080 36 I CA 0.410 61.697 61.300 -0.021 0.000 1.383 36 I CB -0.233 37.760 38.000 -0.012 0.000 1.097 36 I HN -0.054 nan 8.210 nan 0.000 0.420 37 L N 1.102 122.315 121.223 -0.017 0.000 2.027 37 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 37 L C 2.352 179.209 176.870 -0.021 0.000 1.074 37 L CA 2.123 56.962 54.840 -0.002 0.000 0.745 37 L CB -1.115 40.967 42.059 0.038 0.000 0.898 37 L HN 0.244 nan 8.230 nan 0.000 0.433 38 G N 0.137 108.902 108.800 -0.058 0.000 2.764 38 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 38 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 38 G C -0.638 174.204 174.900 -0.097 0.000 1.259 38 G CA 1.266 46.298 45.100 -0.113 0.000 0.793 38 G HN 0.417 nan 8.290 nan 0.000 0.633 39 P HA -0.006 nan 4.420 nan 0.000 0.218 39 P C 1.795 179.069 177.300 -0.042 0.000 1.149 39 P CA 1.100 64.163 63.100 -0.061 0.000 0.817 39 P CB -0.084 31.585 31.700 -0.052 0.000 0.785 40 R N -0.164 120.316 120.500 -0.034 0.000 2.073 40 R HA -0.075 4.264 4.340 -0.000 0.000 0.234 40 R C 2.239 178.530 176.300 -0.015 0.000 1.134 40 R CA 1.152 57.238 56.100 -0.023 0.000 0.952 40 R CB -0.944 29.343 30.300 -0.022 0.000 0.850 40 R HN 0.161 nan 8.270 nan 0.000 0.433 41 L N 0.645 121.863 121.223 -0.009 0.000 2.056 41 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 41 L C 2.324 179.186 176.870 -0.013 0.000 1.078 41 L CA 1.550 56.395 54.840 0.009 0.000 0.749 41 L CB -0.309 41.763 42.059 0.022 0.000 0.901 41 L HN 0.372 nan 8.230 nan 0.000 0.433 42 E N 0.041 120.217 120.200 -0.040 0.000 2.049 42 E HA -0.340 4.010 4.350 -0.000 0.000 0.198 42 E C 2.186 178.767 176.600 -0.031 0.000 1.007 42 E CA 1.893 58.263 56.400 -0.051 0.000 0.809 42 E CB 0.017 29.677 29.700 -0.067 0.000 0.749 42 E HN 0.277 nan 8.360 nan 0.000 0.450 43 K N -0.103 120.282 120.400 -0.025 0.000 2.057 43 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 43 K C 2.109 178.697 176.600 -0.019 0.000 1.049 43 K CA 1.547 57.823 56.287 -0.018 0.000 0.931 43 K CB -0.017 32.472 32.500 -0.019 0.000 0.714 43 K HN 0.150 nan 8.250 nan 0.000 0.440 44 M N 0.083 119.675 119.600 -0.014 0.000 2.254 44 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 44 M C 2.057 178.351 176.300 -0.010 0.000 1.066 44 M CA 0.890 56.183 55.300 -0.011 0.000 1.123 44 M CB 0.111 32.713 32.600 0.004 0.000 1.388 44 M HN -0.017 nan 8.290 nan 0.000 0.425 45 V N 0.523 120.435 119.914 -0.004 0.000 2.358 45 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 45 V C 2.666 178.759 176.094 -0.002 0.000 1.047 45 V CA 1.987 64.284 62.300 -0.004 0.000 1.035 45 V CB -1.142 30.673 31.823 -0.014 0.000 0.658 45 V HN 0.508 nan 8.190 nan 0.000 0.452 46 A N -0.218 122.602 122.820 0.000 0.000 1.917 46 A HA -0.305 4.014 4.320 -0.000 0.000 0.219 46 A C 2.235 179.818 177.584 -0.001 0.000 1.182 46 A CA 2.246 54.300 52.037 0.028 0.000 0.633 46 A CB -0.520 18.495 19.000 0.025 0.000 0.819 46 A HN 0.558 nan 8.150 nan 0.000 0.448 47 K N -0.647 119.703 120.400 -0.083 0.000 2.362 47 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 47 K C 1.593 178.018 176.600 -0.291 0.000 1.046 47 K CA 0.885 57.041 56.287 -0.219 0.000 0.952 47 K CB 0.015 32.437 32.500 -0.131 0.000 0.753 47 K HN 0.437 nan 8.250 nan 0.000 0.466 48 Q N -0.138 119.579 119.800 -0.138 0.000 2.403 48 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 48 Q C -0.497 175.507 176.000 0.007 0.000 0.932 48 Q CA 0.392 56.148 55.803 -0.078 0.000 0.945 48 Q CB -0.040 28.685 28.738 -0.022 0.000 1.045 48 Q HN 0.476 nan 8.270 nan 0.000 0.511 49 H N -0.602 118.473 119.070 0.008 0.000 2.655 49 H HA -0.269 4.287 4.556 -0.001 0.000 0.313 49 H C 1.023 176.359 175.328 0.013 0.000 1.141 49 H CA 0.022 56.076 56.048 0.010 0.000 1.138 49 H CB -1.126 28.640 29.762 0.007 0.000 1.446 49 H HN 0.590 nan 8.280 nan 0.000 0.415 50 G N -0.722 108.154 108.800 0.127 0.000 2.238 50 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.217 50 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.217 50 G C 1.050 175.983 174.900 0.054 0.000 0.996 50 G CA 0.333 45.480 45.100 0.079 0.000 0.632 50 G HN 0.458 nan 8.290 nan 0.000 0.503 51 K N -0.463 119.967 120.400 0.049 0.000 2.288 51 K HA 0.407 4.727 4.320 -0.000 0.000 0.201 51 K C 0.717 177.326 176.600 0.015 0.000 1.048 51 K CA 1.278 57.580 56.287 0.025 0.000 0.956 51 K CB 0.589 33.099 32.500 0.017 0.000 0.746 51 K HN 0.409 nan 8.250 nan 0.000 0.461 52 V N 0.369 120.295 119.914 0.020 0.000 2.971 52 V HA 0.334 4.453 4.120 -0.000 0.000 0.309 52 V C -1.419 174.688 176.094 0.020 0.000 1.130 52 V CA -0.917 61.390 62.300 0.011 0.000 0.964 52 V CB 2.261 34.085 31.823 0.001 0.000 1.029 52 V HN -0.259 nan 8.190 nan 0.000 0.427 53 V N 6.433 126.356 119.914 0.014 0.000 2.667 53 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 53 V C -0.079 175.942 176.094 -0.121 0.000 1.048 53 V CA -0.620 61.691 62.300 0.018 0.000 0.928 53 V CB 1.854 33.762 31.823 0.142 0.000 1.004 53 V HN 0.907 nan 8.190 nan 0.000 0.444 54 M N 5.083 124.508 119.600 -0.292 0.000 2.078 54 M HA 0.711 5.191 4.480 -0.000 0.000 0.320 54 M C -0.479 175.300 176.300 -0.868 0.000 0.969 54 M CA -0.562 54.491 55.300 -0.412 0.000 0.929 54 M CB 1.186 33.629 32.600 -0.262 0.000 1.504 54 M HN 0.687 nan 8.290 nan 0.000 0.419 55 A N 5.981 128.379 122.820 -0.705 0.000 2.253 55 A HA 0.510 4.829 4.320 -0.000 0.000 0.316 55 A C -0.746 176.600 177.584 -0.397 0.000 1.327 55 A CA -0.632 50.968 52.037 -0.727 0.000 0.917 55 A CB 0.310 19.080 19.000 -0.383 0.000 1.162 55 A HN 0.868 nan 8.150 nan 0.000 0.535 56 K N 1.369 121.584 120.400 -0.308 0.000 2.172 56 K HA 0.537 4.857 4.320 -0.000 0.000 0.276 56 K C -1.026 175.516 176.600 -0.097 0.000 1.013 56 K CA -0.385 55.834 56.287 -0.113 0.000 0.913 56 K CB 1.892 34.366 32.500 -0.044 0.000 1.055 56 K HN 0.356 nan 8.250 nan 0.000 0.461 57 V N 3.133 122.920 119.914 -0.211 0.000 2.380 57 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 57 V C -0.529 175.244 176.094 -0.535 0.000 1.015 57 V CA -0.911 61.138 62.300 -0.419 0.000 0.834 57 V CB 1.374 32.713 31.823 -0.806 0.000 1.009 57 V HN 0.778 nan 8.190 nan 0.000 0.428 58 D N 4.041 124.192 120.400 -0.415 0.000 2.343 58 D HA 0.147 4.787 4.640 -0.000 0.000 0.255 58 D C 1.161 177.391 176.300 -0.117 0.000 1.187 58 D CA -0.283 53.419 54.000 -0.498 0.000 0.875 58 D CB 1.608 42.307 40.800 -0.168 0.000 1.136 58 D HN 0.569 nan 8.370 nan 0.000 0.469 59 I N 1.363 121.857 120.570 -0.126 0.000 2.676 59 I HA -0.102 4.068 4.170 -0.000 0.000 0.259 59 I C 1.278 177.446 176.117 0.084 0.000 1.194 59 I CA 0.705 62.046 61.300 0.069 0.000 1.473 59 I CB -0.095 37.969 38.000 0.106 0.000 1.096 59 I HN 0.122 nan 8.210 nan 0.000 0.443 60 D N 1.243 121.676 120.400 0.055 0.000 2.234 60 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 60 D C 1.250 177.554 176.300 0.007 0.000 0.962 60 D CA 0.993 55.043 54.000 0.082 0.000 0.855 60 D CB -0.156 40.727 40.800 0.138 0.000 0.951 60 D HN 0.456 nan 8.370 nan 0.000 0.500 61 D N -0.351 120.021 120.400 -0.045 0.000 2.354 61 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 61 D C 0.371 176.365 176.300 -0.510 0.000 1.015 61 D CA 0.571 54.444 54.000 -0.211 0.000 0.867 61 D CB 0.307 40.993 40.800 -0.189 0.000 0.933 61 D HN 0.356 nan 8.370 nan 0.000 0.520 62 H N -0.267 118.804 119.070 0.002 0.000 2.695 62 H HA 0.169 4.725 4.556 -0.000 0.000 0.222 62 H C 0.659 176.008 175.328 0.034 0.000 1.412 62 H CA -0.037 56.014 56.048 0.006 0.000 1.347 62 H CB 0.360 30.110 29.762 -0.020 0.000 1.858 62 H HN -0.156 nan 8.280 nan 0.000 0.519 63 T N 0.587 115.187 114.554 0.077 0.000 2.746 63 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 63 T C 1.922 176.659 174.700 0.062 0.000 1.039 63 T CA 1.820 63.961 62.100 0.068 0.000 1.142 63 T CB 0.039 68.928 68.868 0.036 0.000 0.866 63 T HN 0.616 nan 8.240 nan 0.000 0.444 64 D N 1.810 122.241 120.400 0.053 0.000 2.157 64 D HA -0.166 4.474 4.640 -0.000 0.000 0.191 64 D C 1.945 178.270 176.300 0.041 0.000 1.004 64 D CA 1.115 55.137 54.000 0.038 0.000 0.854 64 D CB -0.782 40.039 40.800 0.035 0.000 0.936 64 D HN 0.221 nan 8.370 nan 0.000 0.446 65 L N 0.701 121.969 121.223 0.075 0.000 2.093 65 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 65 L C 2.684 179.684 176.870 0.216 0.000 1.085 65 L CA 1.443 56.349 54.840 0.109 0.000 0.755 65 L CB -1.421 40.639 42.059 0.001 0.000 0.904 65 L HN 0.228 nan 8.230 nan 0.000 0.435 66 A N -1.058 121.847 122.820 0.141 0.000 2.016 66 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 66 A C 2.286 179.826 177.584 -0.074 0.000 1.162 66 A CA 0.906 52.900 52.037 -0.071 0.000 0.662 66 A CB -0.396 18.584 19.000 -0.033 0.000 0.812 66 A HN 0.362 nan 8.150 nan 0.000 0.450 67 I N -0.639 119.918 120.570 -0.021 0.000 2.286 67 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 67 I C 2.503 178.577 176.117 -0.072 0.000 1.104 67 I CA 1.644 62.920 61.300 -0.040 0.000 1.397 67 I CB -0.210 37.776 38.000 -0.022 0.000 1.072 67 I HN 0.504 nan 8.210 nan 0.000 0.417 68 E N 0.594 120.747 120.200 -0.078 0.000 2.110 68 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 68 E C 1.546 177.918 176.600 -0.380 0.000 0.988 68 E CA 1.479 57.751 56.400 -0.214 0.000 0.804 68 E CB 0.021 29.587 29.700 -0.224 0.000 0.745 68 E HN 0.526 nan 8.360 nan 0.000 0.458 69 Y N 0.502 120.748 120.300 -0.091 0.000 2.457 69 Y HA 0.197 4.747 4.550 0.000 0.000 0.263 69 Y C -0.129 175.674 175.900 -0.162 0.000 1.164 69 Y CA 0.377 58.415 58.100 -0.104 0.000 1.274 69 Y CB 0.537 38.947 38.460 -0.084 0.000 1.097 69 Y HN 0.023 nan 8.280 nan 0.000 0.523 70 E N -0.699 119.453 120.200 -0.080 0.000 2.389 70 E HA -0.179 4.170 4.350 -0.000 0.000 0.243 70 E C -0.693 175.832 176.600 -0.126 0.000 1.154 70 E CA 0.106 56.453 56.400 -0.087 0.000 0.723 70 E CB -1.834 27.832 29.700 -0.058 0.000 1.261 70 E HN 0.044 nan 8.360 nan 0.000 0.390 71 V N 1.345 121.120 119.914 -0.232 0.000 2.521 71 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 71 V C 1.357 177.362 176.094 -0.147 0.000 1.034 71 V CA 1.117 63.235 62.300 -0.302 0.000 1.045 71 V CB 1.531 32.944 31.823 -0.683 0.000 0.974 71 V HN 0.429 nan 8.190 nan 0.000 0.480 72 S N 2.229 117.876 115.700 -0.088 0.000 2.559 72 S HA 0.674 5.143 4.470 -0.000 0.000 0.226 72 S C 0.346 174.955 174.600 0.015 0.000 1.030 72 S CA 0.306 58.489 58.200 -0.028 0.000 0.956 72 S CB 0.805 63.993 63.200 -0.020 0.000 0.900 72 S HN 1.149 nan 8.310 nan 0.000 0.510 73 A N 1.144 123.974 122.820 0.016 0.000 2.601 73 A HA 0.716 5.036 4.320 -0.000 0.000 0.291 73 A C -1.210 176.402 177.584 0.048 0.000 1.075 73 A CA -0.589 51.492 52.037 0.072 0.000 0.671 73 A CB 0.901 19.939 19.000 0.063 0.000 1.277 73 A HN 0.870 nan 8.150 nan 0.000 0.417 74 V N -1.315 118.644 119.914 0.075 0.000 2.769 74 V HA 0.892 5.011 4.120 -0.000 0.000 0.312 74 V C -2.770 173.338 176.094 0.022 0.000 1.061 74 V CA -2.315 59.992 62.300 0.013 0.000 0.931 74 V CB 1.488 33.254 31.823 -0.095 0.000 1.010 74 V HN 0.764 nan 8.190 nan 0.000 0.433 75 P HA 0.279 nan 4.420 nan 0.000 0.271 75 P C -0.300 176.995 177.300 -0.009 0.000 1.226 75 P CA 0.416 63.525 63.100 0.015 0.000 0.765 75 P CB 0.549 32.266 31.700 0.028 0.000 0.835 76 T N 2.706 117.256 114.554 -0.006 0.000 2.779 76 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 76 T C -0.114 174.523 174.700 -0.104 0.000 0.987 76 T CA -0.418 61.636 62.100 -0.077 0.000 0.966 76 T CB 1.041 69.856 68.868 -0.088 0.000 0.933 76 T HN 0.070 nan 8.240 nan 0.000 0.442 77 V N 5.507 125.149 119.914 -0.453 0.000 2.384 77 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 77 V C -0.179 175.733 176.094 -0.303 0.000 1.020 77 V CA -0.827 61.164 62.300 -0.514 0.000 0.850 77 V CB 1.191 32.339 31.823 -1.124 0.000 0.987 77 V HN 0.722 nan 8.190 nan 0.000 0.436 78 L N 4.112 125.332 121.223 -0.005 0.000 2.325 78 L HA 0.819 5.159 4.340 -0.000 0.000 0.279 78 L C 0.442 177.409 176.870 0.162 0.000 1.054 78 L CA -0.521 54.383 54.840 0.107 0.000 0.804 78 L CB 1.503 43.634 42.059 0.121 0.000 1.200 78 L HN 0.673 nan 8.230 nan 0.000 0.436 79 A N 4.777 127.721 122.820 0.207 0.000 2.276 79 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 79 A C -0.401 177.201 177.584 0.031 0.000 1.229 79 A CA -0.471 51.610 52.037 0.073 0.000 0.851 79 A CB 0.831 19.762 19.000 -0.115 0.000 1.165 79 A HN 0.766 nan 8.150 nan 0.000 0.513 80 M N 2.274 121.875 119.600 0.002 0.000 2.457 80 M HA 0.513 4.993 4.480 -0.000 0.000 0.300 80 M C -0.824 175.471 176.300 -0.010 0.000 1.141 80 M CA -0.626 54.679 55.300 0.008 0.000 0.901 80 M CB 2.583 35.183 32.600 0.000 0.000 1.687 80 M HN 0.505 nan 8.290 nan 0.000 0.449 81 K N 2.583 122.986 120.400 0.005 0.000 2.616 81 K HA 0.265 4.585 4.320 -0.000 0.000 0.255 81 K C -1.155 175.452 176.600 0.012 0.000 0.995 81 K CA -0.285 56.002 56.287 -0.001 0.000 0.860 81 K CB 1.348 33.843 32.500 -0.009 0.000 1.264 81 K HN 0.841 nan 8.250 nan 0.000 0.451 82 N N 1.652 120.357 118.700 0.008 0.000 2.735 82 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 82 N C 0.641 176.170 175.510 0.031 0.000 1.083 82 N CA 1.620 54.679 53.050 0.015 0.000 0.703 82 N CB -1.302 37.194 38.487 0.013 0.000 1.005 82 N HN 1.078 nan 8.380 nan 0.000 0.550 83 G N -1.583 107.241 108.800 0.040 0.000 2.195 83 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 83 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 83 G C -0.589 174.384 174.900 0.120 0.000 0.984 83 G CA 0.434 45.580 45.100 0.077 0.000 0.633 83 G HN 0.501 nan 8.290 nan 0.000 0.525 84 D N 0.338 120.796 120.400 0.097 0.000 2.362 84 D HA 0.495 5.135 4.640 -0.000 0.000 0.247 84 D C 0.344 176.713 176.300 0.115 0.000 1.050 84 D CA -0.456 53.611 54.000 0.112 0.000 0.839 84 D CB 2.218 43.061 40.800 0.072 0.000 1.283 84 D HN 0.109 nan 8.370 nan 0.000 0.477 85 V N 2.127 122.137 119.914 0.160 0.000 2.450 85 V HA 0.009 4.128 4.120 -0.000 0.000 0.281 85 V C 1.585 177.735 176.094 0.094 0.000 1.019 85 V CA -0.033 62.352 62.300 0.142 0.000 1.062 85 V CB 0.707 32.651 31.823 0.203 0.000 0.979 85 V HN 0.544 nan 8.190 nan 0.000 0.477 86 V N 0.030 119.982 119.914 0.064 0.000 3.645 86 V HA 0.494 4.614 4.120 -0.000 0.000 0.275 86 V C 0.282 176.398 176.094 0.038 0.000 1.356 86 V CA 0.421 62.743 62.300 0.037 0.000 1.051 86 V CB 0.581 32.405 31.823 0.002 0.000 0.828 86 V HN 0.755 nan 8.190 nan 0.000 0.441 87 D N -0.096 120.349 120.400 0.074 0.000 2.622 87 D HA 0.503 5.143 4.640 -0.000 0.000 0.255 87 D C -1.587 174.871 176.300 0.262 0.000 1.246 87 D CA -0.411 53.681 54.000 0.152 0.000 0.795 87 D CB 2.850 43.693 40.800 0.072 0.000 1.369 87 D HN 0.270 nan 8.370 nan 0.000 0.425 88 K N 1.280 121.881 120.400 0.334 0.000 2.525 88 K HA 0.538 4.858 4.320 -0.000 0.000 0.254 88 K C -1.500 175.244 176.600 0.239 0.000 0.934 88 K CA -0.696 55.723 56.287 0.219 0.000 0.802 88 K CB 1.417 33.990 32.500 0.122 0.000 1.295 88 K HN 0.327 nan 8.250 nan 0.000 0.433 89 F N 0.430 120.360 119.950 -0.033 0.000 2.620 89 F HA 0.781 5.308 4.527 -0.000 0.000 0.320 89 F C -1.513 174.242 175.800 -0.074 0.000 1.069 89 F CA -1.131 56.807 58.000 -0.103 0.000 0.953 89 F CB 1.276 40.133 39.000 -0.239 0.000 1.322 89 F HN 0.048 nan 8.300 nan 0.000 0.479 90 V N 1.811 121.832 119.914 0.178 0.000 2.540 90 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 90 V C 0.313 176.518 176.094 0.185 0.000 1.035 90 V CA 0.084 62.444 62.300 0.101 0.000 0.873 90 V CB 0.652 32.506 31.823 0.052 0.000 0.992 90 V HN 1.538 nan 8.190 nan 0.000 0.428 91 G N 4.418 113.311 108.800 0.154 0.000 2.610 91 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.304 91 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.304 91 G C -0.732 174.256 174.900 0.146 0.000 1.309 91 G CA -0.510 44.661 45.100 0.118 0.000 0.906 91 G HN 0.789 nan 8.290 nan 0.000 0.521 92 I N 0.877 121.482 120.570 0.058 0.000 2.519 92 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 92 I C 0.572 176.640 176.117 -0.082 0.000 1.047 92 I CA -0.302 61.007 61.300 0.014 0.000 1.381 92 I CB 1.034 39.031 38.000 -0.004 0.000 1.417 92 I HN 0.284 nan 8.210 nan 0.000 0.540 93 K N 3.613 123.911 120.400 -0.170 0.000 2.340 93 K HA 0.387 4.707 4.320 -0.000 0.000 0.244 93 K C -0.954 175.553 176.600 -0.155 0.000 0.973 93 K CA -0.825 55.306 56.287 -0.259 0.000 0.828 93 K CB 1.868 34.041 32.500 -0.545 0.000 1.226 93 K HN 0.637 nan 8.250 nan 0.000 0.437 94 D N -0.462 119.861 120.400 -0.129 0.000 2.447 94 D HA 0.047 4.687 4.640 -0.000 0.000 0.265 94 D C 0.659 176.912 176.300 -0.079 0.000 1.250 94 D CA -0.109 53.841 54.000 -0.084 0.000 1.046 94 D CB 0.553 41.317 40.800 -0.061 0.000 1.095 94 D HN 0.461 nan 8.370 nan 0.000 0.555 95 E N -0.943 119.226 120.200 -0.052 0.000 2.152 95 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 95 E C 1.129 177.709 176.600 -0.034 0.000 0.983 95 E CA 0.868 57.245 56.400 -0.038 0.000 0.818 95 E CB -0.027 29.657 29.700 -0.027 0.000 0.758 95 E HN 0.423 nan 8.360 nan 0.000 0.467 96 D N 1.183 121.561 120.400 -0.036 0.000 2.097 96 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 96 D C 1.978 178.259 176.300 -0.032 0.000 0.989 96 D CA 1.104 55.087 54.000 -0.029 0.000 0.827 96 D CB -0.233 40.550 40.800 -0.028 0.000 0.966 96 D HN 0.204 nan 8.370 nan 0.000 0.456 97 Q N -0.034 119.729 119.800 -0.062 0.000 2.084 97 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 97 Q C 2.494 178.443 176.000 -0.086 0.000 0.978 97 Q CA 0.717 56.466 55.803 -0.091 0.000 0.844 97 Q CB -0.092 28.546 28.738 -0.166 0.000 0.898 97 Q HN 0.316 nan 8.270 nan 0.000 0.426 98 L N 0.454 121.620 121.223 -0.095 0.000 2.141 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 98 L C 2.451 179.368 176.870 0.077 0.000 1.094 98 L CA 1.008 55.839 54.840 -0.016 0.000 0.763 98 L CB -0.415 41.633 42.059 -0.018 0.000 0.908 98 L HN 0.335 nan 8.230 nan 0.000 0.437 99 E N 0.663 120.883 120.200 0.034 0.000 2.051 99 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 99 E C 2.240 178.870 176.600 0.049 0.000 0.991 99 E CA 1.311 57.731 56.400 0.034 0.000 0.799 99 E CB 0.028 29.733 29.700 0.008 0.000 0.748 99 E HN 0.447 nan 8.360 nan 0.000 0.449 100 A N 0.558 123.408 122.820 0.051 0.000 1.902 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 100 A C 2.004 179.644 177.584 0.094 0.000 1.181 100 A CA 1.246 53.316 52.037 0.055 0.000 0.623 100 A CB -0.921 18.104 19.000 0.042 0.000 0.818 100 A HN 0.496 nan 8.150 nan 0.000 0.443 101 F N 0.601 120.547 119.950 -0.007 0.000 2.095 101 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 101 F C 1.930 177.760 175.800 0.049 0.000 1.104 101 F CA 1.938 59.961 58.000 0.039 0.000 1.232 101 F CB -0.226 38.817 39.000 0.072 0.000 0.987 101 F HN 0.145 nan 8.300 nan 0.000 0.475 102 L N -0.324 120.966 121.223 0.111 0.000 2.109 102 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 102 L C 2.368 179.212 176.870 -0.043 0.000 1.086 102 L CA 1.199 56.043 54.840 0.007 0.000 0.760 102 L CB -0.637 41.467 42.059 0.074 0.000 0.910 102 L HN 0.027 nan 8.230 nan 0.000 0.437 103 K N 0.397 120.786 120.400 -0.019 0.000 2.097 103 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 103 K C 2.116 178.685 176.600 -0.051 0.000 1.049 103 K CA 1.304 57.574 56.287 -0.028 0.000 0.933 103 K CB -0.067 32.427 32.500 -0.011 0.000 0.717 103 K HN 0.203 nan 8.250 nan 0.000 0.442 104 K N 0.530 120.887 120.400 -0.073 0.000 2.097 104 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 104 K C 2.025 178.545 176.600 -0.133 0.000 1.049 104 K CA 0.965 57.195 56.287 -0.096 0.000 0.933 104 K CB -0.070 32.366 32.500 -0.106 0.000 0.717 104 K HN 0.020 nan 8.250 nan 0.000 0.442 105 L N 0.816 121.922 121.223 -0.195 0.000 2.102 105 L HA -0.001 4.339 4.340 -0.000 0.000 0.202 105 L C 1.800 178.611 176.870 -0.098 0.000 1.076 105 L CA 1.435 56.167 54.840 -0.180 0.000 0.761 105 L CB -0.121 41.786 42.059 -0.255 0.000 0.921 105 L HN 0.088 nan 8.230 nan 0.000 0.444 106 I N -0.432 120.092 120.570 -0.077 0.000 2.286 106 I HA 0.139 4.309 4.170 -0.000 0.000 0.245 106 I C 1.284 177.380 176.117 -0.035 0.000 1.104 106 I CA 0.702 61.975 61.300 -0.045 0.000 1.397 106 I CB -0.662 37.320 38.000 -0.031 0.000 1.072 106 I HN 0.469 nan 8.210 nan 0.000 0.417 107 G N 0.000 108.778 108.800 -0.036 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925