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 1w4v_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSTTFNIQDG PDFQDRVVNS ETPVVVDFHA QWCGPCKILG PRLEKMVAKQ DATA SEQUENCE HGKVVMAKVD IDDHTDLAIE YEVSAVPTVL AMKNGDVVDK FVGIKDEDQL DATA SEQUENCE EAFLKKLIG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.921 174.900 0.035 0.000 0.946 -1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 0 S N 0.210 115.948 115.700 0.063 0.000 2.542 0 S HA 0.531 5.001 4.470 -0.000 0.000 0.293 0 S C 1.283 175.964 174.600 0.135 0.000 1.089 0 S CA 0.838 59.089 58.200 0.085 0.000 0.961 0 S CB 1.692 64.939 63.200 0.077 0.000 1.062 0 S HN 0.798 nan 8.310 nan 0.000 0.483 1 T N 0.478 115.087 114.554 0.093 0.000 3.113 1 T HA 0.203 4.553 4.350 -0.000 0.000 0.256 1 T C 0.559 175.260 174.700 0.002 0.000 1.131 1 T CA 0.349 62.493 62.100 0.073 0.000 1.074 1 T CB -0.296 68.585 68.868 0.022 0.000 0.944 1 T HN 0.495 nan 8.240 nan 0.000 0.516 2 T N 2.500 117.058 114.554 0.007 0.000 2.861 2 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 2 T C -1.173 173.528 174.700 0.001 0.000 1.003 2 T CA -0.791 61.222 62.100 -0.145 0.000 0.977 2 T CB 1.307 70.097 68.868 -0.129 0.000 0.996 2 T HN 0.403 nan 8.240 nan 0.000 0.448 3 F N 0.021 119.934 119.950 -0.062 0.000 2.685 3 F HA 0.668 5.195 4.527 0.000 0.000 0.315 3 F C -0.799 174.964 175.800 -0.062 0.000 1.126 3 F CA -1.361 56.606 58.000 -0.054 0.000 0.950 3 F CB 1.229 40.200 39.000 -0.048 0.000 1.360 3 F HN 0.207 nan 8.300 nan 0.000 0.469 4 N N 1.614 120.432 118.700 0.197 0.000 2.400 4 N HA 0.377 5.117 4.740 -0.000 0.000 0.288 4 N C -0.934 174.673 175.510 0.161 0.000 1.024 4 N CA -0.414 52.695 53.050 0.099 0.000 0.894 4 N CB 2.217 40.753 38.487 0.082 0.000 1.173 4 N HN 0.442 nan 8.380 nan 0.000 0.487 5 I N 2.326 122.939 120.570 0.072 0.000 2.533 5 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 5 I C 1.647 177.777 176.117 0.021 0.000 1.109 5 I CA 0.508 61.839 61.300 0.051 0.000 1.412 5 I CB 1.199 39.188 38.000 -0.019 0.000 1.396 5 I HN 0.618 nan 8.210 nan 0.000 0.543 6 Q N 4.448 124.317 119.800 0.115 0.000 2.250 6 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 6 Q C -0.662 175.531 176.000 0.322 0.000 0.941 6 Q CA 1.057 56.969 55.803 0.182 0.000 0.872 6 Q CB 0.509 29.314 28.738 0.112 0.000 0.965 6 Q HN 0.873 nan 8.270 nan 0.000 0.480 7 D N -4.726 115.848 120.400 0.290 0.000 2.871 7 D HA 0.131 4.771 4.640 -0.000 0.000 0.330 7 D C 0.705 177.138 176.300 0.221 0.000 1.364 7 D CA -0.109 54.068 54.000 0.296 0.000 0.759 7 D CB -0.454 40.446 40.800 0.167 0.000 1.325 7 D HN -0.031 nan 8.370 nan 0.000 0.452 8 G N -0.293 108.614 108.800 0.177 0.000 2.545 8 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 8 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 8 G C -0.909 174.098 174.900 0.179 0.000 1.218 8 G CA 1.736 46.930 45.100 0.156 0.000 0.787 8 G HN 0.502 nan 8.290 nan 0.000 0.571 9 P HA -0.131 nan 4.420 nan 0.000 0.216 9 P C 1.257 178.624 177.300 0.112 0.000 1.154 9 P CA 1.737 64.901 63.100 0.107 0.000 0.865 9 P CB -0.042 31.701 31.700 0.073 0.000 0.789 10 D N -2.023 118.448 120.400 0.118 0.000 2.144 10 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 10 D C 1.692 178.063 176.300 0.120 0.000 0.978 10 D CA 0.832 54.883 54.000 0.085 0.000 0.833 10 D CB -0.771 40.077 40.800 0.079 0.000 0.961 10 D HN 0.003 nan 8.370 nan 0.000 0.470 11 F N 0.753 120.722 119.950 0.031 0.000 2.095 11 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 11 F C 2.306 178.135 175.800 0.049 0.000 1.104 11 F CA 1.275 59.296 58.000 0.036 0.000 1.232 11 F CB -0.183 38.843 39.000 0.043 0.000 0.987 11 F HN -0.067 nan 8.300 nan 0.000 0.475 12 Q N 0.221 120.188 119.800 0.278 0.000 2.096 12 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 12 Q C 1.908 177.927 176.000 0.032 0.000 0.982 12 Q CA 2.054 57.956 55.803 0.164 0.000 0.850 12 Q CB -0.922 27.914 28.738 0.164 0.000 0.901 12 Q HN 0.525 nan 8.270 nan 0.000 0.422 13 D N -0.261 120.145 120.400 0.010 0.000 2.077 13 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 13 D C 1.638 177.883 176.300 -0.091 0.000 0.986 13 D CA 1.099 55.076 54.000 -0.038 0.000 0.829 13 D CB 0.149 40.926 40.800 -0.038 0.000 0.983 13 D HN 0.064 nan 8.370 nan 0.000 0.453 14 R N -0.560 119.865 120.500 -0.126 0.000 2.240 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 14 R C 1.575 177.813 176.300 -0.103 0.000 1.011 14 R CA 0.333 56.335 56.100 -0.163 0.000 1.007 14 R CB 0.616 30.727 30.300 -0.315 0.000 0.911 14 R HN 0.223 nan 8.270 nan 0.000 0.468 15 V N -0.428 119.315 119.914 -0.285 0.000 2.950 15 V HA -0.074 4.046 4.120 -0.000 0.000 0.231 15 V C 2.113 178.027 176.094 -0.300 0.000 1.205 15 V CA 0.724 62.767 62.300 -0.427 0.000 1.239 15 V CB 0.281 31.434 31.823 -1.117 0.000 1.050 15 V HN 0.006 nan 8.190 nan 0.000 0.498 16 V N -1.002 118.753 119.914 -0.265 0.000 2.453 16 V HA 0.008 4.128 4.120 -0.000 0.000 0.247 16 V C 1.566 177.640 176.094 -0.033 0.000 1.048 16 V CA 1.765 64.023 62.300 -0.070 0.000 1.049 16 V CB -0.829 31.038 31.823 0.072 0.000 0.672 16 V HN 0.495 nan 8.190 nan 0.000 0.457 17 N N 0.994 119.669 118.700 -0.042 0.000 2.313 17 N HA 0.140 4.880 4.740 -0.000 0.000 0.207 17 N C 0.660 176.146 175.510 -0.040 0.000 1.141 17 N CA 0.380 53.413 53.050 -0.029 0.000 0.830 17 N CB 0.359 38.834 38.487 -0.020 0.000 1.008 17 N HN 0.524 nan 8.380 nan 0.000 0.481 18 S N 1.104 116.772 115.700 -0.053 0.000 2.564 18 S HA 0.011 4.481 4.470 -0.000 0.000 0.278 18 S C 1.493 176.077 174.600 -0.027 0.000 1.333 18 S CA -0.499 57.677 58.200 -0.040 0.000 1.048 18 S CB 0.946 64.125 63.200 -0.035 0.000 0.900 18 S HN 0.322 nan 8.310 nan 0.000 0.505 19 E N 2.992 123.180 120.200 -0.021 0.000 2.274 19 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 19 E C 0.258 176.851 176.600 -0.012 0.000 0.996 19 E CA 0.630 57.021 56.400 -0.015 0.000 0.840 19 E CB -0.278 29.414 29.700 -0.013 0.000 0.772 19 E HN 0.470 nan 8.360 nan 0.000 0.491 20 T N 3.154 117.702 114.554 -0.010 0.000 2.895 20 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 20 T C -2.644 172.044 174.700 -0.020 0.000 1.014 20 T CA -1.828 60.266 62.100 -0.009 0.000 1.037 20 T CB 1.887 70.759 68.868 0.005 0.000 1.006 20 T HN 0.019 nan 8.240 nan 0.000 0.468 21 P HA 0.121 nan 4.420 nan 0.000 0.267 21 P C -1.045 176.228 177.300 -0.045 0.000 1.201 21 P CA -0.089 62.986 63.100 -0.042 0.000 0.775 21 P CB 0.411 32.079 31.700 -0.054 0.000 0.854 22 V N 2.612 122.489 119.914 -0.061 0.000 2.735 22 V HA 0.308 4.428 4.120 -0.000 0.000 0.310 22 V C 0.186 176.239 176.094 -0.067 0.000 1.061 22 V CA -0.825 61.427 62.300 -0.079 0.000 0.913 22 V CB 2.489 34.243 31.823 -0.114 0.000 1.005 22 V HN 0.226 nan 8.190 nan 0.000 0.428 23 V N 4.458 124.333 119.914 -0.066 0.000 2.398 23 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 23 V C -0.284 175.748 176.094 -0.104 0.000 1.026 23 V CA -0.457 61.838 62.300 -0.009 0.000 0.868 23 V CB 1.952 33.823 31.823 0.082 0.000 0.982 23 V HN 0.630 nan 8.190 nan 0.000 0.443 24 V N 4.196 124.059 119.914 -0.085 0.000 2.347 24 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 24 V C -0.326 175.683 176.094 -0.142 0.000 1.021 24 V CA -0.531 61.675 62.300 -0.157 0.000 0.847 24 V CB 1.723 33.490 31.823 -0.093 0.000 0.990 24 V HN 0.933 nan 8.190 nan 0.000 0.444 25 D N 4.637 124.906 120.400 -0.218 0.000 2.443 25 D HA 0.337 4.977 4.640 -0.000 0.000 0.221 25 D C -0.639 175.597 176.300 -0.107 0.000 1.097 25 D CA -0.358 53.559 54.000 -0.139 0.000 0.865 25 D CB 0.439 41.141 40.800 -0.163 0.000 1.034 25 D HN 0.254 nan 8.370 nan 0.000 0.511 26 F N 5.140 125.069 119.950 -0.035 0.000 2.444 26 F HA 0.242 4.769 4.527 0.000 0.000 0.360 26 F C 1.103 176.901 175.800 -0.002 0.000 1.106 26 F CA -0.128 57.864 58.000 -0.014 0.000 1.170 26 F CB 0.423 39.393 39.000 -0.050 0.000 1.113 26 F HN 0.394 nan 8.300 nan 0.000 0.521 27 H N 1.331 120.391 119.070 -0.018 0.000 2.931 27 H HA 0.948 5.504 4.556 -0.000 0.000 0.331 27 H C -1.678 173.515 175.328 -0.225 0.000 1.273 27 H CA -1.548 54.421 56.048 -0.132 0.000 1.171 27 H CB 1.506 31.184 29.762 -0.140 0.000 1.898 27 H HN 0.599 nan 8.280 nan 0.000 0.562 28 A N 0.399 122.937 122.820 -0.469 0.000 2.612 28 A HA 0.248 4.568 4.320 -0.000 0.000 0.293 28 A C 0.378 177.610 177.584 -0.586 0.000 1.075 28 A CA -0.623 50.969 52.037 -0.741 0.000 0.680 28 A CB 1.755 19.845 19.000 -1.517 0.000 1.279 28 A HN 0.750 nan 8.150 nan 0.000 0.411 29 Q N 0.521 120.061 119.800 -0.434 0.000 2.167 29 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 29 Q C 1.151 177.086 176.000 -0.109 0.000 0.970 29 Q CA 2.249 57.965 55.803 -0.146 0.000 0.855 29 Q CB -0.058 28.685 28.738 0.008 0.000 0.911 29 Q HN 0.908 nan 8.270 nan 0.000 0.438 30 W N -1.170 120.149 121.300 0.031 0.000 3.256 30 W HA 0.275 4.935 4.660 -0.000 0.000 0.269 30 W C 0.118 176.655 176.519 0.030 0.000 1.310 30 W CA -0.697 56.663 57.345 0.025 0.000 1.673 30 W CB -0.694 28.775 29.460 0.016 0.000 1.115 30 W HN 0.014 nan 8.180 nan 0.000 0.686 31 C N 3.647 122.794 119.300 -0.255 0.000 2.256 31 C HA 0.591 5.051 4.460 -0.000 0.000 0.333 31 C C 2.073 177.039 174.990 -0.039 0.000 1.183 31 C CA 0.453 59.373 59.018 -0.163 0.000 1.692 31 C CB -0.153 27.324 27.740 -0.438 0.000 2.274 31 C HN 0.467 nan 8.230 nan 0.000 0.509 32 G N 6.424 115.246 108.800 0.038 0.000 2.433 32 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 32 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 32 G C -0.653 174.254 174.900 0.011 0.000 1.186 32 G CA 0.984 46.102 45.100 0.030 0.000 0.779 32 G HN 0.632 nan 8.290 nan 0.000 0.543 33 P HA -0.012 nan 4.420 nan 0.000 0.220 33 P C 1.767 179.068 177.300 0.001 0.000 1.148 33 P CA 0.847 63.954 63.100 0.013 0.000 0.803 33 P CB -0.166 31.550 31.700 0.027 0.000 0.782 34 C N -0.193 119.096 119.300 -0.017 0.000 2.413 34 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 34 C C 2.303 177.271 174.990 -0.038 0.000 1.265 34 C CA 0.928 59.929 59.018 -0.027 0.000 1.752 34 C CB -1.568 26.150 27.740 -0.036 0.000 1.998 34 C HN 0.304 nan 8.230 nan 0.000 0.489 35 K N 0.535 120.917 120.400 -0.031 0.000 2.288 35 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 35 K C 1.596 178.179 176.600 -0.029 0.000 1.048 35 K CA 0.903 57.171 56.287 -0.032 0.000 0.956 35 K CB -0.078 32.412 32.500 -0.017 0.000 0.746 35 K HN 0.550 nan 8.250 nan 0.000 0.461 36 I N 0.021 120.578 120.570 -0.020 0.000 2.429 36 I HA -0.159 4.011 4.170 -0.000 0.000 0.247 36 I C 2.062 178.165 176.117 -0.024 0.000 1.099 36 I CA 0.356 61.644 61.300 -0.019 0.000 1.422 36 I CB -0.087 37.907 38.000 -0.011 0.000 1.112 36 I HN 0.041 nan 8.210 nan 0.000 0.430 37 L N 1.494 122.707 121.223 -0.017 0.000 1.994 37 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 37 L C 2.383 179.236 176.870 -0.029 0.000 1.071 37 L CA 2.259 57.096 54.840 -0.005 0.000 0.745 37 L CB -1.296 40.783 42.059 0.033 0.000 0.892 37 L HN 0.223 nan 8.230 nan 0.000 0.431 38 G N -0.186 108.576 108.800 -0.064 0.000 2.681 38 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 38 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 38 G C -0.591 174.253 174.900 -0.093 0.000 1.210 38 G CA 1.262 46.294 45.100 -0.113 0.000 0.783 38 G HN 0.399 nan 8.290 nan 0.000 0.609 39 P HA -0.025 nan 4.420 nan 0.000 0.217 39 P C 1.902 179.176 177.300 -0.043 0.000 1.150 39 P CA 1.232 64.299 63.100 -0.056 0.000 0.832 39 P CB -0.075 31.598 31.700 -0.045 0.000 0.787 40 R N -0.231 120.247 120.500 -0.036 0.000 2.073 40 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 40 R C 2.208 178.493 176.300 -0.024 0.000 1.134 40 R CA 1.248 57.331 56.100 -0.028 0.000 0.952 40 R CB -0.991 29.292 30.300 -0.027 0.000 0.850 40 R HN 0.156 nan 8.270 nan 0.000 0.433 41 L N 0.666 121.877 121.223 -0.019 0.000 2.156 41 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 41 L C 1.930 178.783 176.870 -0.029 0.000 1.095 41 L CA 1.410 56.249 54.840 -0.002 0.000 0.770 41 L CB -0.238 41.828 42.059 0.011 0.000 0.914 41 L HN 0.378 nan 8.230 nan 0.000 0.439 42 E N 0.001 120.170 120.200 -0.051 0.000 2.051 42 E HA -0.313 4.037 4.350 -0.000 0.000 0.192 42 E C 2.062 178.636 176.600 -0.045 0.000 0.991 42 E CA 1.465 57.828 56.400 -0.062 0.000 0.799 42 E CB 0.047 29.705 29.700 -0.069 0.000 0.748 42 E HN 0.360 nan 8.360 nan 0.000 0.449 43 K N 0.321 120.700 120.400 -0.035 0.000 2.009 43 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 43 K C 2.106 178.682 176.600 -0.039 0.000 1.049 43 K CA 1.722 57.992 56.287 -0.029 0.000 0.929 43 K CB 0.037 32.523 32.500 -0.022 0.000 0.714 43 K HN 0.026 nan 8.250 nan 0.000 0.440 44 M N 0.522 120.103 119.600 -0.032 0.000 2.229 44 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 44 M C 2.244 178.512 176.300 -0.052 0.000 1.063 44 M CA 1.000 56.280 55.300 -0.034 0.000 1.114 44 M CB -0.716 31.880 32.600 -0.006 0.000 1.387 44 M HN 0.031 nan 8.290 nan 0.000 0.420 45 V N 0.907 120.794 119.914 -0.045 0.000 2.343 45 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 45 V C 2.798 178.831 176.094 -0.101 0.000 1.051 45 V CA 1.814 64.078 62.300 -0.059 0.000 1.036 45 V CB -1.306 30.485 31.823 -0.054 0.000 0.654 45 V HN 0.486 nan 8.190 nan 0.000 0.451 46 A N -0.231 122.536 122.820 -0.090 0.000 1.908 46 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 46 A C 2.241 179.641 177.584 -0.307 0.000 1.181 46 A CA 2.014 53.996 52.037 -0.091 0.000 0.627 46 A CB -0.493 18.496 19.000 -0.018 0.000 0.818 46 A HN 0.553 nan 8.150 nan 0.000 0.445 47 K N -0.506 119.716 120.400 -0.297 0.000 2.281 47 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 47 K C 1.468 177.670 176.600 -0.663 0.000 1.046 47 K CA 1.125 57.131 56.287 -0.469 0.000 0.938 47 K CB -0.073 32.325 32.500 -0.171 0.000 0.737 47 K HN 0.427 nan 8.250 nan 0.000 0.458 48 Q N 0.244 119.794 119.800 -0.417 0.000 2.444 48 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 48 Q C -0.462 175.413 176.000 -0.209 0.000 0.948 48 Q CA 0.364 56.008 55.803 -0.264 0.000 0.946 48 Q CB -0.187 28.477 28.738 -0.123 0.000 1.027 48 Q HN 0.351 nan 8.270 nan 0.000 0.513 49 H N 0.138 119.209 119.070 0.002 0.000 2.207 49 H HA -0.231 4.326 4.556 0.000 0.000 0.325 49 H C 1.263 176.593 175.328 0.003 0.000 0.959 49 H CA 1.252 57.301 56.048 0.002 0.000 1.085 49 H CB -1.840 27.923 29.762 0.001 0.000 1.582 49 H HN 0.543 nan 8.280 nan 0.000 0.361 50 G N -0.521 108.316 108.800 0.061 0.000 2.195 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 50 G C 1.210 176.124 174.900 0.023 0.000 0.990 50 G CA 0.300 45.428 45.100 0.047 0.000 0.639 50 G HN 0.494 nan 8.290 nan 0.000 0.514 51 K N -0.406 120.000 120.400 0.009 0.000 2.504 51 K HA 0.439 4.759 4.320 -0.000 0.000 0.195 51 K C 0.541 177.132 176.600 -0.015 0.000 1.036 51 K CA 1.034 57.319 56.287 -0.003 0.000 0.984 51 K CB 0.748 33.243 32.500 -0.008 0.000 0.788 51 K HN 0.428 nan 8.250 nan 0.000 0.488 52 V N 0.309 120.212 119.914 -0.018 0.000 3.120 52 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 52 V C -1.708 174.374 176.094 -0.020 0.000 1.238 52 V CA -0.959 61.326 62.300 -0.025 0.000 1.008 52 V CB 2.363 34.165 31.823 -0.034 0.000 1.064 52 V HN -0.080 nan 8.190 nan 0.000 0.434 53 V N 3.276 123.173 119.914 -0.028 0.000 2.914 53 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 53 V C -0.594 175.398 176.094 -0.170 0.000 1.084 53 V CA -0.819 61.450 62.300 -0.051 0.000 0.963 53 V CB 1.974 33.845 31.823 0.080 0.000 1.025 53 V HN 1.033 nan 8.190 nan 0.000 0.432 54 M N 3.527 122.942 119.600 -0.308 0.000 2.227 54 M HA 0.824 5.304 4.480 -0.000 0.000 0.335 54 M C -0.395 175.438 176.300 -0.778 0.000 1.053 54 M CA -0.625 54.437 55.300 -0.396 0.000 0.973 54 M CB 1.470 33.908 32.600 -0.270 0.000 1.623 54 M HN 1.130 nan 8.290 nan 0.000 0.434 55 A N 5.846 128.273 122.820 -0.655 0.000 2.273 55 A HA 0.555 4.875 4.320 -0.000 0.000 0.315 55 A C -0.967 176.372 177.584 -0.407 0.000 1.256 55 A CA -0.759 50.850 52.037 -0.714 0.000 0.851 55 A CB 0.580 19.320 19.000 -0.433 0.000 1.172 55 A HN 0.869 nan 8.150 nan 0.000 0.508 56 K N 1.356 121.555 120.400 -0.334 0.000 2.205 56 K HA 0.544 4.864 4.320 -0.000 0.000 0.279 56 K C -1.007 175.508 176.600 -0.142 0.000 1.027 56 K CA -0.422 55.736 56.287 -0.215 0.000 0.932 56 K CB 1.869 34.232 32.500 -0.228 0.000 1.032 56 K HN 0.360 nan 8.250 nan 0.000 0.466 57 V N 2.924 122.729 119.914 -0.182 0.000 2.409 57 V HA 0.049 4.169 4.120 -0.000 0.000 0.290 57 V C -0.476 175.472 176.094 -0.243 0.000 1.017 57 V CA -0.938 61.147 62.300 -0.359 0.000 0.841 57 V CB 1.427 32.758 31.823 -0.821 0.000 1.003 57 V HN 0.767 nan 8.190 nan 0.000 0.426 58 D N 4.522 124.791 120.400 -0.219 0.000 2.339 58 D HA 0.145 4.785 4.640 -0.000 0.000 0.256 58 D C 1.385 177.657 176.300 -0.047 0.000 1.214 58 D CA -0.245 53.510 54.000 -0.410 0.000 0.877 58 D CB 1.420 42.119 40.800 -0.170 0.000 1.111 58 D HN 0.649 nan 8.370 nan 0.000 0.478 59 I N 1.196 121.720 120.570 -0.077 0.000 2.493 59 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 59 I C 0.777 176.972 176.117 0.130 0.000 1.160 59 I CA 0.792 62.167 61.300 0.126 0.000 1.445 59 I CB 0.065 38.146 38.000 0.136 0.000 1.086 59 I HN 0.107 nan 8.210 nan 0.000 0.433 60 D N 1.681 122.133 120.400 0.086 0.000 2.269 60 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 60 D C 1.254 177.582 176.300 0.047 0.000 0.963 60 D CA 1.066 55.134 54.000 0.114 0.000 0.864 60 D CB -0.040 40.858 40.800 0.164 0.000 0.936 60 D HN 0.551 nan 8.370 nan 0.000 0.505 61 D N -0.770 119.641 120.400 0.020 0.000 2.389 61 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 61 D C 0.427 176.450 176.300 -0.461 0.000 1.055 61 D CA 0.323 54.219 54.000 -0.173 0.000 0.856 61 D CB 0.457 41.143 40.800 -0.189 0.000 0.957 61 D HN 0.345 nan 8.370 nan 0.000 0.509 62 H N 0.411 119.496 119.070 0.026 0.000 2.439 62 H HA 0.198 4.754 4.556 -0.000 0.000 0.230 62 H C 0.775 176.135 175.328 0.053 0.000 1.420 62 H CA -0.083 55.984 56.048 0.032 0.000 1.305 62 H CB 0.572 30.346 29.762 0.020 0.000 1.667 62 H HN -0.174 nan 8.280 nan 0.000 0.515 63 T N 0.557 115.159 114.554 0.081 0.000 2.699 63 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 63 T C 1.424 176.160 174.700 0.061 0.000 1.036 63 T CA 1.741 63.880 62.100 0.066 0.000 1.147 63 T CB 0.098 68.983 68.868 0.029 0.000 0.862 63 T HN 0.413 nan 8.240 nan 0.000 0.446 64 D N 0.602 121.034 120.400 0.053 0.000 2.117 64 D HA 0.029 4.669 4.640 -0.000 0.000 0.198 64 D C 2.082 178.409 176.300 0.045 0.000 0.982 64 D CA 0.651 54.672 54.000 0.035 0.000 0.828 64 D CB -0.326 40.491 40.800 0.029 0.000 0.967 64 D HN 0.312 nan 8.370 nan 0.000 0.464 65 L N 0.304 121.575 121.223 0.081 0.000 2.093 65 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 65 L C 2.417 179.408 176.870 0.201 0.000 1.085 65 L CA 0.889 55.785 54.840 0.093 0.000 0.755 65 L CB -0.348 41.669 42.059 -0.070 0.000 0.904 65 L HN -0.012 nan 8.230 nan 0.000 0.435 66 A N 0.577 123.500 122.820 0.171 0.000 1.865 66 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 66 A C 2.195 179.763 177.584 -0.027 0.000 1.191 66 A CA 1.702 53.760 52.037 0.034 0.000 0.623 66 A CB -0.704 18.323 19.000 0.044 0.000 0.826 66 A HN 0.338 nan 8.150 nan 0.000 0.444 67 I N -0.520 120.049 120.570 -0.002 0.000 2.226 67 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 67 I C 2.587 178.662 176.117 -0.069 0.000 1.100 67 I CA 1.828 63.108 61.300 -0.034 0.000 1.374 67 I CB -0.323 37.664 38.000 -0.023 0.000 1.057 67 I HN 0.601 nan 8.210 nan 0.000 0.413 68 E N 0.668 120.819 120.200 -0.082 0.000 2.110 68 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 68 E C 1.589 177.956 176.600 -0.388 0.000 0.988 68 E CA 1.449 57.712 56.400 -0.229 0.000 0.804 68 E CB -0.047 29.483 29.700 -0.283 0.000 0.745 68 E HN 0.536 nan 8.360 nan 0.000 0.458 69 Y N 0.749 121.009 120.300 -0.067 0.000 2.457 69 Y HA 0.198 4.748 4.550 -0.000 0.000 0.263 69 Y C -0.203 175.614 175.900 -0.139 0.000 1.164 69 Y CA 0.504 58.557 58.100 -0.077 0.000 1.274 69 Y CB 0.383 38.817 38.460 -0.044 0.000 1.097 69 Y HN 0.040 nan 8.280 nan 0.000 0.523 70 E N -0.663 119.498 120.200 -0.066 0.000 2.320 70 E HA -0.168 4.182 4.350 -0.000 0.000 0.234 70 E C -0.958 175.574 176.600 -0.113 0.000 1.183 70 E CA 0.080 56.435 56.400 -0.075 0.000 0.713 70 E CB -1.755 27.916 29.700 -0.049 0.000 1.226 70 E HN 0.023 nan 8.360 nan 0.000 0.382 71 V N 1.710 121.504 119.914 -0.202 0.000 2.385 71 V HA 0.178 4.298 4.120 -0.000 0.000 0.269 71 V C 1.186 177.192 176.094 -0.147 0.000 1.043 71 V CA 0.788 62.916 62.300 -0.286 0.000 0.906 71 V CB 1.535 32.953 31.823 -0.675 0.000 0.995 71 V HN 0.462 nan 8.190 nan 0.000 0.467 72 S N 2.712 118.365 115.700 -0.079 0.000 2.666 72 S HA 0.654 5.124 4.470 -0.000 0.000 0.239 72 S C 0.299 174.914 174.600 0.025 0.000 1.031 72 S CA 0.278 58.467 58.200 -0.019 0.000 1.015 72 S CB 0.757 63.948 63.200 -0.015 0.000 0.981 72 S HN 1.062 nan 8.310 nan 0.000 0.547 73 A N 1.132 123.962 122.820 0.016 0.000 2.574 73 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 73 A C -0.818 176.794 177.584 0.046 0.000 1.062 73 A CA -0.595 51.481 52.037 0.064 0.000 0.686 73 A CB 1.503 20.530 19.000 0.045 0.000 1.285 73 A HN 1.030 nan 8.150 nan 0.000 0.403 74 V N -0.703 119.257 119.914 0.076 0.000 2.769 74 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 74 V C -2.776 173.330 176.094 0.019 0.000 1.061 74 V CA -2.273 60.036 62.300 0.014 0.000 0.931 74 V CB 1.531 33.302 31.823 -0.088 0.000 1.010 74 V HN 0.765 nan 8.190 nan 0.000 0.433 75 P HA 0.399 nan 4.420 nan 0.000 0.275 75 P C -0.470 176.826 177.300 -0.008 0.000 1.228 75 P CA 0.107 63.213 63.100 0.009 0.000 0.786 75 P CB 1.040 32.751 31.700 0.018 0.000 0.927 76 T N 1.430 115.974 114.554 -0.018 0.000 2.890 76 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 76 T C -0.433 174.203 174.700 -0.106 0.000 0.993 76 T CA -0.365 61.683 62.100 -0.087 0.000 0.979 76 T CB 0.818 69.628 68.868 -0.096 0.000 0.967 76 T HN 0.065 nan 8.240 nan 0.000 0.441 77 V N 5.511 125.155 119.914 -0.451 0.000 2.435 77 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 77 V C -0.211 175.731 176.094 -0.252 0.000 1.030 77 V CA -0.832 61.181 62.300 -0.478 0.000 0.881 77 V CB 1.420 32.581 31.823 -1.104 0.000 0.983 77 V HN 0.707 nan 8.190 nan 0.000 0.445 78 L N 4.097 125.320 121.223 -0.000 0.000 2.317 78 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 78 L C 0.372 177.327 176.870 0.141 0.000 1.024 78 L CA -0.627 54.271 54.840 0.097 0.000 0.810 78 L CB 1.679 43.810 42.059 0.121 0.000 1.240 78 L HN 0.695 nan 8.230 nan 0.000 0.427 79 A N 5.300 128.224 122.820 0.174 0.000 2.276 79 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 79 A C -0.298 177.289 177.584 0.005 0.000 1.235 79 A CA -0.340 51.716 52.037 0.032 0.000 0.867 79 A CB 0.471 19.356 19.000 -0.192 0.000 1.137 79 A HN 0.768 nan 8.150 nan 0.000 0.527 80 M N 1.974 121.562 119.600 -0.021 0.000 2.530 80 M HA 0.546 5.026 4.480 -0.000 0.000 0.307 80 M C -0.547 175.735 176.300 -0.030 0.000 1.161 80 M CA -0.644 54.650 55.300 -0.010 0.000 0.903 80 M CB 2.623 35.210 32.600 -0.021 0.000 1.711 80 M HN 0.672 nan 8.290 nan 0.000 0.451 81 K N 1.585 121.978 120.400 -0.011 0.000 2.553 81 K HA 0.423 4.743 4.320 -0.000 0.000 0.250 81 K C -0.924 175.675 176.600 -0.001 0.000 0.953 81 K CA -0.193 56.083 56.287 -0.019 0.000 0.800 81 K CB 0.932 33.415 32.500 -0.029 0.000 1.243 81 K HN 0.803 nan 8.250 nan 0.000 0.435 82 N N 3.298 121.995 118.700 -0.004 0.000 2.780 82 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 82 N C 0.333 175.859 175.510 0.026 0.000 1.102 82 N CA 0.472 53.526 53.050 0.007 0.000 0.697 82 N CB -0.988 37.503 38.487 0.007 0.000 1.028 82 N HN 1.074 nan 8.380 nan 0.000 0.554 83 G N -0.735 108.081 108.800 0.026 0.000 2.180 83 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 83 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 83 G C -0.248 174.727 174.900 0.125 0.000 0.989 83 G CA 0.831 45.970 45.100 0.065 0.000 0.692 83 G HN 0.552 nan 8.290 nan 0.000 0.526 84 D N -0.535 119.921 120.400 0.094 0.000 2.181 84 D HA 0.527 5.167 4.640 -0.000 0.000 0.248 84 D C 0.588 176.956 176.300 0.113 0.000 1.020 84 D CA -0.429 53.641 54.000 0.115 0.000 0.891 84 D CB 1.731 42.574 40.800 0.073 0.000 1.187 84 D HN 0.052 nan 8.370 nan 0.000 0.443 85 V N 2.914 122.921 119.914 0.154 0.000 2.470 85 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 85 V C 1.435 177.579 176.094 0.082 0.000 1.040 85 V CA -0.094 62.284 62.300 0.130 0.000 1.008 85 V CB 1.000 32.934 31.823 0.186 0.000 0.990 85 V HN 0.514 nan 8.190 nan 0.000 0.477 86 V N 0.034 119.978 119.914 0.051 0.000 3.604 86 V HA 0.512 4.632 4.120 -0.000 0.000 0.277 86 V C 0.208 176.319 176.094 0.028 0.000 1.399 86 V CA 0.391 62.707 62.300 0.027 0.000 1.034 86 V CB 0.725 32.543 31.823 -0.007 0.000 0.824 86 V HN 0.751 nan 8.190 nan 0.000 0.439 87 D N -0.161 120.271 120.400 0.053 0.000 2.665 87 D HA 0.533 5.173 4.640 -0.000 0.000 0.287 87 D C -1.554 174.875 176.300 0.215 0.000 1.266 87 D CA -0.427 53.644 54.000 0.119 0.000 0.830 87 D CB 2.584 43.406 40.800 0.037 0.000 1.356 87 D HN 0.273 nan 8.370 nan 0.000 0.437 88 K N 0.950 121.532 120.400 0.303 0.000 2.572 88 K HA 0.501 4.821 4.320 -0.000 0.000 0.263 88 K C -1.717 175.021 176.600 0.230 0.000 0.932 88 K CA -0.695 55.716 56.287 0.206 0.000 0.838 88 K CB 1.237 33.804 32.500 0.111 0.000 1.366 88 K HN 0.339 nan 8.250 nan 0.000 0.425 89 F N 0.337 120.298 119.950 0.018 0.000 2.620 89 F HA 0.783 5.310 4.527 -0.000 0.000 0.320 89 F C -1.599 174.169 175.800 -0.052 0.000 1.069 89 F CA -1.043 56.916 58.000 -0.069 0.000 0.953 89 F CB 1.334 40.213 39.000 -0.203 0.000 1.322 89 F HN 0.057 nan 8.300 nan 0.000 0.479 90 V N 1.653 121.688 119.914 0.202 0.000 2.769 90 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 90 V C 0.498 176.712 176.094 0.199 0.000 1.061 90 V CA -0.058 62.313 62.300 0.117 0.000 0.931 90 V CB 0.794 32.654 31.823 0.063 0.000 1.010 90 V HN 1.549 nan 8.190 nan 0.000 0.433 91 G N 3.245 112.130 108.800 0.142 0.000 2.645 91 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 91 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 91 G C -0.423 174.569 174.900 0.152 0.000 1.331 91 G CA 0.236 45.408 45.100 0.120 0.000 0.890 91 G HN 1.002 nan 8.290 nan 0.000 0.572 92 I N 0.367 120.972 120.570 0.058 0.000 2.612 92 I HA 0.644 4.814 4.170 -0.000 0.000 0.295 92 I C -0.028 176.024 176.117 -0.109 0.000 1.011 92 I CA -0.564 60.739 61.300 0.004 0.000 1.326 92 I CB 0.656 38.652 38.000 -0.008 0.000 1.427 92 I HN 0.529 nan 8.210 nan 0.000 0.537 93 K N 4.513 124.802 120.400 -0.184 0.000 2.527 93 K HA 0.310 4.630 4.320 -0.000 0.000 0.260 93 K C -1.555 174.934 176.600 -0.184 0.000 0.937 93 K CA -0.724 55.384 56.287 -0.298 0.000 0.826 93 K CB 1.854 33.962 32.500 -0.654 0.000 1.359 93 K HN 0.676 nan 8.250 nan 0.000 0.434 94 D N -0.489 119.822 120.400 -0.147 0.000 2.466 94 D HA 0.137 4.777 4.640 -0.000 0.000 0.262 94 D C 0.773 177.021 176.300 -0.087 0.000 1.177 94 D CA -0.356 53.586 54.000 -0.096 0.000 1.035 94 D CB 0.777 41.535 40.800 -0.070 0.000 1.105 94 D HN 0.459 nan 8.370 nan 0.000 0.551 95 E N -0.864 119.302 120.200 -0.057 0.000 2.118 95 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 95 E C 1.048 177.625 176.600 -0.038 0.000 0.992 95 E CA 1.315 57.690 56.400 -0.042 0.000 0.804 95 E CB -0.008 29.675 29.700 -0.029 0.000 0.741 95 E HN 0.442 nan 8.360 nan 0.000 0.458 96 D N 0.303 120.680 120.400 -0.039 0.000 2.117 96 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 96 D C 1.945 178.225 176.300 -0.034 0.000 0.982 96 D CA 1.000 54.981 54.000 -0.031 0.000 0.828 96 D CB -0.103 40.679 40.800 -0.030 0.000 0.967 96 D HN 0.196 nan 8.370 nan 0.000 0.464 97 Q N -0.214 119.545 119.800 -0.067 0.000 2.083 97 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 97 Q C 2.485 178.435 176.000 -0.083 0.000 0.969 97 Q CA 0.609 56.355 55.803 -0.095 0.000 0.838 97 Q CB -0.007 28.620 28.738 -0.185 0.000 0.900 97 Q HN 0.289 nan 8.270 nan 0.000 0.436 98 L N 0.611 121.771 121.223 -0.105 0.000 2.046 98 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 98 L C 2.473 179.398 176.870 0.091 0.000 1.077 98 L CA 1.147 55.975 54.840 -0.019 0.000 0.747 98 L CB -0.470 41.576 42.059 -0.022 0.000 0.896 98 L HN 0.314 nan 8.230 nan 0.000 0.432 99 E N 0.438 120.659 120.200 0.036 0.000 2.070 99 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 99 E C 2.215 178.848 176.600 0.055 0.000 1.004 99 E CA 1.484 57.907 56.400 0.037 0.000 0.805 99 E CB -0.025 29.680 29.700 0.007 0.000 0.744 99 E HN 0.488 nan 8.360 nan 0.000 0.451 100 A N 0.453 123.305 122.820 0.053 0.000 1.933 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 100 A C 1.964 179.612 177.584 0.107 0.000 1.175 100 A CA 1.342 53.415 52.037 0.059 0.000 0.628 100 A CB -0.813 18.210 19.000 0.040 0.000 0.814 100 A HN 0.497 nan 8.150 nan 0.000 0.444 101 F N 0.588 120.531 119.950 -0.011 0.000 2.146 101 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 101 F C 1.860 177.681 175.800 0.034 0.000 1.096 101 F CA 1.622 59.639 58.000 0.029 0.000 1.275 101 F CB -0.226 38.811 39.000 0.062 0.000 1.008 101 F HN 0.135 nan 8.300 nan 0.000 0.480 102 L N 0.228 121.535 121.223 0.141 0.000 2.083 102 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 102 L C 2.464 179.301 176.870 -0.055 0.000 1.083 102 L CA 1.446 56.288 54.840 0.004 0.000 0.752 102 L CB -0.731 41.367 42.059 0.066 0.000 0.899 102 L HN 0.100 nan 8.230 nan 0.000 0.433 103 K N 0.231 120.617 120.400 -0.022 0.000 2.062 103 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 103 K C 2.123 178.692 176.600 -0.051 0.000 1.051 103 K CA 0.999 57.269 56.287 -0.028 0.000 0.941 103 K CB -0.058 32.435 32.500 -0.010 0.000 0.719 103 K HN 0.254 nan 8.250 nan 0.000 0.440 104 K N 0.810 121.171 120.400 -0.066 0.000 2.147 104 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 104 K C 2.127 178.652 176.600 -0.125 0.000 1.049 104 K CA 0.936 57.173 56.287 -0.084 0.000 0.936 104 K CB -0.075 32.373 32.500 -0.085 0.000 0.722 104 K HN 0.036 nan 8.250 nan 0.000 0.446 105 L N 0.554 121.665 121.223 -0.186 0.000 2.102 105 L HA 0.009 4.349 4.340 -0.000 0.000 0.202 105 L C 1.803 178.607 176.870 -0.111 0.000 1.076 105 L CA 1.288 56.015 54.840 -0.189 0.000 0.761 105 L CB -0.050 41.830 42.059 -0.298 0.000 0.921 105 L HN 0.040 nan 8.230 nan 0.000 0.444 106 I N 0.146 120.663 120.570 -0.088 0.000 2.439 106 I HA 0.116 4.286 4.170 -0.000 0.000 0.251 106 I C 1.348 177.440 176.117 -0.042 0.000 1.139 106 I CA 0.662 61.929 61.300 -0.056 0.000 1.438 106 I CB -0.901 37.072 38.000 -0.044 0.000 1.085 106 I HN 0.501 nan 8.210 nan 0.000 0.427 107 G N 0.000 108.774 108.800 -0.043 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 45.082 45.100 -0.030 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925