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 3ia0_1_J DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.264 121.467 120.200 0.005 0.000 2.272 4 E HA 0.361 4.710 4.350 -0.002 0.000 0.269 4 E C -1.368 175.236 176.600 0.007 0.000 0.877 4 E CA -0.663 55.740 56.400 0.006 0.000 0.755 4 E CB 2.217 31.920 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.796 123.301 120.500 0.008 0.000 2.295 5 R HA 0.477 4.816 4.340 -0.002 0.000 0.324 5 R C -0.427 175.879 176.300 0.011 0.000 0.968 5 R CA -0.681 55.425 56.100 0.010 0.000 0.837 5 R CB 0.968 31.273 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.679 125.257 120.570 0.014 0.000 2.509 6 I HA 0.390 4.558 4.170 -0.002 0.000 0.293 6 I C 0.362 176.492 176.117 0.021 0.000 1.020 6 I CA -0.991 60.318 61.300 0.015 0.000 1.088 6 I CB 1.871 39.881 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.066 125.647 120.570 0.018 0.000 2.428 7 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 7 I C -0.019 176.113 176.117 0.026 0.000 1.019 7 I CA -0.385 60.928 61.300 0.022 0.000 1.351 7 I CB 0.733 38.739 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.146 125.974 119.800 0.046 0.000 2.337 8 Q HA 0.314 4.653 4.340 -0.002 0.000 0.264 8 Q C -1.221 174.816 176.000 0.061 0.000 1.007 8 Q CA -0.566 55.274 55.803 0.061 0.000 0.727 8 Q CB 2.043 30.835 28.738 0.091 0.000 1.256 8 Q HN 0.519 nan 8.270 nan 0.000 0.467 9 E N 3.298 123.487 120.200 -0.018 0.000 2.166 9 E HA 0.135 4.484 4.350 -0.002 0.000 0.279 9 E C -0.674 175.871 176.600 -0.093 0.000 1.095 9 E CA -0.214 56.099 56.400 -0.144 0.000 0.888 9 E CB 0.248 29.864 29.700 -0.139 0.000 1.041 9 E HN 0.355 nan 8.360 nan 0.000 0.414 10 F N 1.532 121.481 119.950 -0.002 0.000 2.385 10 F HA 0.556 5.082 4.527 -0.002 0.000 0.336 10 F C -0.057 175.741 175.800 -0.004 0.000 1.100 10 F CA -1.189 56.809 58.000 -0.002 0.000 1.116 10 F CB 0.577 39.578 39.000 0.000 0.000 1.166 10 F HN 0.065 nan 8.300 nan 0.000 0.511 11 V N -0.123 119.905 119.914 0.189 0.000 3.087 11 V HA 0.698 4.816 4.120 -0.002 0.000 0.306 11 V C -2.760 173.395 176.094 0.102 0.000 1.187 11 V CA -2.089 60.278 62.300 0.112 0.000 0.999 11 V CB 1.083 32.920 31.823 0.022 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.522 nan 4.420 nan 0.000 0.271 12 P C 0.346 177.640 177.300 -0.009 0.000 1.216 12 P CA 0.442 63.564 63.100 0.037 0.000 0.776 12 P CB 0.743 32.463 31.700 0.032 0.000 0.881 13 G N 1.546 110.328 108.800 -0.030 0.000 2.580 13 G HA2 0.373 4.332 3.960 -0.002 0.000 0.278 13 G HA3 0.373 4.332 3.960 -0.002 0.000 0.278 13 G C -0.816 173.982 174.900 -0.169 0.000 1.212 13 G CA -0.710 44.341 45.100 -0.081 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.603 120.823 120.400 -0.300 0.000 2.449 14 K HA 0.332 4.651 4.320 -0.002 0.000 0.257 14 K C -0.652 175.589 176.600 -0.598 0.000 0.989 14 K CA -0.217 55.651 56.287 -0.698 0.000 0.916 14 K CB 1.521 33.430 32.500 -0.984 0.000 1.136 14 K HN 0.604 nan 8.250 nan 0.000 0.439 15 Q N 1.951 121.573 119.800 -0.297 0.000 2.352 15 Q HA 0.233 4.572 4.340 -0.002 0.000 0.270 15 Q C -1.672 174.446 176.000 0.197 0.000 1.006 15 Q CA -0.703 55.106 55.803 0.011 0.000 0.880 15 Q CB 2.048 30.777 28.738 -0.015 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.901 123.946 119.914 0.219 0.000 2.334 16 V HA 0.207 4.326 4.120 -0.002 0.000 0.267 16 V C 0.637 176.784 176.094 0.089 0.000 1.040 16 V CA -0.022 62.366 62.300 0.147 0.000 0.866 16 V CB 0.844 32.735 31.823 0.113 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.352 119.949 114.554 0.072 0.000 2.937 17 T HA 0.202 4.551 4.350 -0.002 0.000 0.260 17 T C 0.237 174.966 174.700 0.049 0.000 1.051 17 T CA 0.924 63.056 62.100 0.052 0.000 1.141 17 T CB -0.056 68.838 68.868 0.044 0.000 0.879 17 T HN 0.548 nan 8.240 nan 0.000 0.459 18 L N -1.820 119.434 121.223 0.053 0.000 2.466 18 L HA 0.923 5.261 4.340 -0.002 0.000 0.258 18 L C -1.480 175.427 176.870 0.063 0.000 0.973 18 L CA -1.805 53.071 54.840 0.059 0.000 0.826 18 L CB 1.702 43.793 42.059 0.054 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.654 123.519 122.820 0.074 0.000 2.651 19 A HA 0.683 5.001 4.320 -0.002 0.000 0.290 19 A C -1.532 176.102 177.584 0.084 0.000 1.185 19 A CA -0.205 51.868 52.037 0.060 0.000 0.746 19 A CB -0.043 18.972 19.000 0.024 0.000 1.213 19 A HN 0.955 nan 8.150 nan 0.000 0.429 20 H N 2.085 121.152 119.070 -0.005 0.000 2.495 20 H HA 0.636 5.191 4.556 -0.002 0.000 0.348 20 H C -0.875 174.447 175.328 -0.010 0.000 1.113 20 H CA -0.617 55.429 56.048 -0.003 0.000 1.195 20 H CB 1.364 31.129 29.762 0.004 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.954 127.951 121.223 -0.378 0.000 2.295 21 L HA 0.475 4.814 4.340 -0.002 0.000 0.285 21 L C -1.224 175.532 176.870 -0.191 0.000 1.035 21 L CA -0.566 54.148 54.840 -0.209 0.000 0.806 21 L CB 0.630 42.579 42.059 -0.183 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.464 126.016 120.570 -0.029 0.000 2.521 22 I HA 0.315 4.484 4.170 -0.002 0.000 0.277 22 I C 0.180 176.262 176.117 -0.058 0.000 1.054 22 I CA -0.440 60.869 61.300 0.015 0.000 1.117 22 I CB 1.692 39.757 38.000 0.108 0.000 1.217 22 I HN 0.724 nan 8.210 nan 0.000 0.469 23 A N 4.051 126.789 122.820 -0.137 0.000 2.363 23 A HA 0.498 4.817 4.320 -0.002 0.000 0.270 23 A C 0.094 177.468 177.584 -0.350 0.000 1.121 23 A CA -0.009 51.799 52.037 -0.382 0.000 0.800 23 A CB -0.278 18.397 19.000 -0.542 0.000 1.052 23 A HN 0.941 nan 8.150 nan 0.000 0.493 24 H N -0.113 118.969 119.070 0.020 0.000 2.794 24 H HA -0.117 4.438 4.556 -0.002 0.000 0.334 24 H C -2.256 173.086 175.328 0.023 0.000 1.154 24 H CA 0.283 56.342 56.048 0.018 0.000 1.129 24 H CB -1.505 28.265 29.762 0.014 0.000 1.600 24 H HN 0.599 nan 8.280 nan 0.000 0.410 25 P HA 0.079 nan 4.420 nan 0.000 0.220 25 P C 1.053 178.389 177.300 0.060 0.000 1.152 25 P CA 1.606 64.744 63.100 0.062 0.000 0.812 25 P CB 0.617 32.341 31.700 0.041 0.000 0.792 26 G N 0.145 108.980 108.800 0.059 0.000 2.690 26 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 26 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 26 G C 0.476 175.391 174.900 0.026 0.000 1.277 26 G CA -0.060 45.066 45.100 0.043 0.000 0.799 26 G HN 0.207 nan 8.290 nan 0.000 0.613 27 E N -0.145 120.065 120.200 0.018 0.000 2.106 27 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 27 E C 2.013 178.618 176.600 0.007 0.000 0.984 27 E CA 1.577 57.981 56.400 0.007 0.000 0.806 27 E CB -0.005 29.697 29.700 0.004 0.000 0.750 27 E HN 0.673 nan 8.360 nan 0.000 0.458 28 E N 0.259 120.466 120.200 0.011 0.000 2.031 28 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 28 E C 2.250 178.858 176.600 0.014 0.000 0.994 28 E CA 1.181 57.587 56.400 0.010 0.000 0.800 28 E CB -0.188 29.518 29.700 0.010 0.000 0.752 28 E HN 0.261 nan 8.360 nan 0.000 0.447 29 L N 0.953 122.188 121.223 0.020 0.000 2.042 29 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 29 L C 2.323 179.210 176.870 0.029 0.000 1.076 29 L CA 2.283 57.139 54.840 0.027 0.000 0.749 29 L CB -0.831 41.248 42.059 0.033 0.000 0.893 29 L HN 0.265 nan 8.230 nan 0.000 0.432 30 A N -0.783 122.050 122.820 0.021 0.000 1.908 30 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 30 A C 2.465 180.055 177.584 0.011 0.000 1.181 30 A CA 2.131 54.175 52.037 0.012 0.000 0.627 30 A CB -0.626 18.369 19.000 -0.008 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.568 119.835 120.400 0.006 0.000 2.026 31 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 31 K C 2.042 178.648 176.600 0.009 0.000 1.048 31 K CA 1.434 57.722 56.287 0.002 0.000 0.929 31 K CB -0.082 32.418 32.500 -0.001 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.737 121.145 120.400 0.014 0.000 2.032 32 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 32 K C 2.075 178.691 176.600 0.027 0.000 1.048 32 K CA 1.428 57.723 56.287 0.014 0.000 0.927 32 K CB -0.374 32.136 32.500 0.017 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.097 120.508 120.570 0.058 0.000 2.546 33 I HA -0.119 4.050 4.170 -0.002 0.000 0.255 33 I C 0.885 177.094 176.117 0.153 0.000 1.163 33 I CA 0.886 62.260 61.300 0.124 0.000 1.457 33 I CB -0.196 37.897 38.000 0.154 0.000 1.092 33 I HN 0.386 nan 8.210 nan 0.000 0.434 34 G N 1.808 110.660 108.800 0.086 0.000 2.255 34 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.239 34 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.239 34 G C -0.029 174.931 174.900 0.099 0.000 1.083 34 G CA 0.140 45.286 45.100 0.077 0.000 0.826 34 G HN 0.362 nan 8.290 nan 0.000 0.493 35 V N -3.768 116.163 119.914 0.028 0.000 3.102 35 V HA 0.971 5.090 4.120 -0.002 0.000 0.312 35 V C -2.239 173.744 176.094 -0.186 0.000 1.135 35 V CA -2.807 59.435 62.300 -0.097 0.000 1.022 35 V CB 1.755 33.530 31.823 -0.080 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.289 nan 4.420 nan 0.000 0.269 36 P C -0.907 176.283 177.300 -0.184 0.000 1.215 36 P CA 0.217 63.143 63.100 -0.289 0.000 0.780 36 P CB 0.339 31.775 31.700 -0.439 0.000 0.898 37 D N 1.009 121.346 120.400 -0.105 0.000 2.354 37 D HA 0.424 5.063 4.640 -0.002 0.000 0.247 37 D C 0.387 176.661 176.300 -0.042 0.000 1.138 37 D CA 0.605 54.572 54.000 -0.055 0.000 0.958 37 D CB 0.258 41.040 40.800 -0.030 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.262 122.554 122.820 -0.008 0.000 2.945 38 A HA -0.075 4.243 4.320 -0.002 0.000 0.251 38 A C 0.200 177.792 177.584 0.013 0.000 1.355 38 A CA 1.079 53.124 52.037 0.014 0.000 0.905 38 A CB -2.461 16.544 19.000 0.009 0.000 1.104 38 A HN 1.103 nan 8.150 nan 0.000 0.733 39 V N -4.340 115.573 119.914 -0.000 0.000 2.962 39 V HA 0.990 5.109 4.120 -0.002 0.000 0.313 39 V C 0.479 176.575 176.094 0.004 0.000 1.099 39 V CA -0.606 61.707 62.300 0.023 0.000 0.971 39 V CB 1.423 33.289 31.823 0.073 0.000 1.028 39 V HN 1.957 nan 8.190 nan 0.000 0.430 40 A N 3.654 126.468 122.820 -0.011 0.000 2.327 40 A HA 0.807 5.126 4.320 -0.002 0.000 0.255 40 A C -0.207 177.393 177.584 0.026 0.000 1.099 40 A CA -0.354 51.655 52.037 -0.046 0.000 0.801 40 A CB 0.196 19.146 19.000 -0.083 0.000 1.062 40 A HN 0.991 nan 8.150 nan 0.000 0.496 41 I N -0.373 120.203 120.570 0.011 0.000 2.656 41 I HA 0.493 4.662 4.170 -0.002 0.000 0.292 41 I C 0.297 176.427 176.117 0.020 0.000 1.144 41 I CA -0.441 60.885 61.300 0.042 0.000 1.038 41 I CB 2.462 40.492 38.000 0.050 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.746 115.551 108.800 0.008 0.000 2.416 42 G HA2 0.775 4.734 3.960 -0.002 0.000 0.324 42 G HA3 0.775 4.734 3.960 -0.002 0.000 0.324 42 G C -1.069 173.824 174.900 -0.012 0.000 1.194 42 G CA -0.357 44.739 45.100 -0.007 0.000 0.922 42 G HN 0.435 nan 8.290 nan 0.000 0.467 43 I N 2.008 122.595 120.570 0.027 0.000 2.466 43 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 43 I C -0.253 175.884 176.117 0.034 0.000 1.026 43 I CA -0.472 60.843 61.300 0.025 0.000 1.078 43 I CB 2.155 40.195 38.000 0.066 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.028 124.633 119.600 0.009 0.000 2.393 44 M HA 0.402 4.881 4.480 -0.002 0.000 0.299 44 M C -0.469 175.853 176.300 0.037 0.000 1.103 44 M CA -0.667 54.646 55.300 0.022 0.000 0.910 44 M CB 2.604 35.205 32.600 0.001 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.153 116.737 114.554 0.049 0.000 2.794 45 T HA 0.842 5.191 4.350 -0.002 0.000 0.280 45 T C -0.886 173.856 174.700 0.070 0.000 0.987 45 T CA -0.637 61.499 62.100 0.060 0.000 0.993 45 T CB 0.802 69.704 68.868 0.057 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.632 123.903 121.223 0.080 0.000 2.401 46 L HA 0.692 5.030 4.340 -0.002 0.000 0.266 46 L C -0.240 176.698 176.870 0.113 0.000 0.991 46 L CA -0.917 53.990 54.840 0.113 0.000 0.818 46 L CB 2.850 44.971 42.059 0.102 0.000 1.321 46 L HN 0.726 nan 8.230 nan 0.000 0.413 47 T N 2.013 116.648 114.554 0.134 0.000 2.881 47 T HA 0.479 4.828 4.350 -0.002 0.000 0.290 47 T C -2.697 172.042 174.700 0.065 0.000 1.000 47 T CA -1.197 60.949 62.100 0.077 0.000 0.978 47 T CB 2.295 71.180 68.868 0.028 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.214 nan 4.420 nan 0.000 0.275 48 P C 1.165 178.507 177.300 0.070 0.000 1.266 48 P CA -0.289 62.846 63.100 0.057 0.000 0.793 48 P CB 0.472 32.199 31.700 0.044 0.000 1.074 49 G N 0.299 109.129 108.800 0.049 0.000 2.450 49 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.220 49 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.220 49 G C 1.143 176.041 174.900 -0.003 0.000 1.130 49 G CA 0.661 45.781 45.100 0.034 0.000 0.760 49 G HN 0.454 nan 8.290 nan 0.000 0.557 50 E N 0.301 120.494 120.200 -0.011 0.000 2.338 50 E HA -0.004 4.345 4.350 -0.002 0.000 0.197 50 E C 2.594 179.193 176.600 -0.002 0.000 1.007 50 E CA 0.917 57.297 56.400 -0.032 0.000 0.849 50 E CB -0.352 29.333 29.700 -0.025 0.000 0.774 50 E HN 0.335 nan 8.360 nan 0.000 0.506 51 T N 0.118 114.698 114.554 0.044 0.000 2.929 51 T HA -0.149 4.199 4.350 -0.002 0.000 0.271 51 T C 1.891 176.585 174.700 -0.010 0.000 1.085 51 T CA 0.985 63.111 62.100 0.044 0.000 1.125 51 T CB -0.203 68.748 68.868 0.139 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.550 124.368 122.820 -0.003 0.000 1.972 52 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 52 A C 2.254 179.819 177.584 -0.031 0.000 1.169 52 A CA 1.347 53.376 52.037 -0.012 0.000 0.635 52 A CB -0.638 18.368 19.000 0.010 0.000 0.810 52 A HN 0.520 nan 8.150 nan 0.000 0.446 53 M N -0.753 118.825 119.600 -0.037 0.000 2.200 53 M HA 0.010 4.488 4.480 -0.002 0.000 0.265 53 M C 1.961 178.231 176.300 -0.049 0.000 1.066 53 M CA 1.288 56.563 55.300 -0.042 0.000 1.127 53 M CB -0.480 32.094 32.600 -0.044 0.000 1.379 53 M HN 0.343 nan 8.290 nan 0.000 0.420 54 I N 0.459 120.996 120.570 -0.054 0.000 2.202 54 I HA -0.205 3.963 4.170 -0.002 0.000 0.242 54 I C 2.806 178.870 176.117 -0.089 0.000 1.091 54 I CA 1.195 62.452 61.300 -0.071 0.000 1.368 54 I CB -0.690 37.259 38.000 -0.085 0.000 1.058 54 I HN 0.248 nan 8.210 nan 0.000 0.410 55 A N 1.177 123.940 122.820 -0.095 0.000 1.933 55 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 55 A C 2.449 179.984 177.584 -0.082 0.000 1.175 55 A CA 1.822 53.800 52.037 -0.098 0.000 0.628 55 A CB -1.441 17.505 19.000 -0.089 0.000 0.814 55 A HN 0.463 nan 8.150 nan 0.000 0.444 56 G N 0.021 108.779 108.800 -0.071 0.000 2.476 56 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.218 56 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.218 56 G C 1.316 176.169 174.900 -0.078 0.000 1.164 56 G CA 1.571 46.627 45.100 -0.072 0.000 0.768 56 G HN 0.571 nan 8.290 nan 0.000 0.560 57 D N 0.368 120.725 120.400 -0.071 0.000 2.092 57 D HA -0.109 4.530 4.640 -0.002 0.000 0.193 57 D C 2.640 178.896 176.300 -0.074 0.000 0.994 57 D CA 0.939 54.898 54.000 -0.070 0.000 0.828 57 D CB -0.378 40.386 40.800 -0.061 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.138 121.315 121.223 -0.077 0.000 1.990 58 L HA -0.216 4.123 4.340 -0.002 0.000 0.213 58 L C 2.714 179.538 176.870 -0.076 0.000 1.072 58 L CA 1.512 56.307 54.840 -0.076 0.000 0.755 58 L CB -0.865 41.143 42.059 -0.085 0.000 0.889 58 L HN 0.109 nan 8.230 nan 0.000 0.432 59 A N 0.080 122.851 122.820 -0.082 0.000 1.908 59 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 59 A C 2.269 179.797 177.584 -0.094 0.000 1.181 59 A CA 1.498 53.484 52.037 -0.085 0.000 0.627 59 A CB -0.770 18.176 19.000 -0.090 0.000 0.818 59 A HN 0.377 nan 8.150 nan 0.000 0.445 60 L N -0.993 120.166 121.223 -0.106 0.000 2.079 60 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 60 L C 2.404 179.215 176.870 -0.099 0.000 1.081 60 L CA 1.736 56.501 54.840 -0.124 0.000 0.752 60 L CB -0.362 41.616 42.059 -0.135 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.601 119.751 120.400 -0.080 0.000 2.418 61 K HA 0.057 4.376 4.320 -0.002 0.000 0.195 61 K C 1.996 178.562 176.600 -0.055 0.000 1.035 61 K CA 0.691 56.940 56.287 -0.064 0.000 1.003 61 K CB 0.130 32.596 32.500 -0.057 0.000 0.793 61 K HN 0.237 nan 8.250 nan 0.000 0.494 62 A N 1.101 123.885 122.820 -0.059 0.000 1.984 62 A HA 0.333 4.652 4.320 -0.002 0.000 0.214 62 A C 0.899 178.456 177.584 -0.045 0.000 1.173 62 A CA 0.933 52.940 52.037 -0.050 0.000 0.673 62 A CB 0.199 19.168 19.000 -0.052 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.150 121.640 122.820 -0.051 0.000 2.557 63 A HA 0.523 4.842 4.320 -0.002 0.000 0.292 63 A C -1.694 175.864 177.584 -0.044 0.000 1.139 63 A CA -0.241 51.771 52.037 -0.042 0.000 0.665 63 A CB 0.142 19.118 19.000 -0.040 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.118 121.503 120.400 -0.025 0.000 2.551 64 D HA 0.405 5.043 4.640 -0.002 0.000 0.223 64 D C 0.053 176.357 176.300 0.008 0.000 1.144 64 D CA 0.456 54.454 54.000 -0.004 0.000 1.025 64 D CB -0.493 40.316 40.800 0.015 0.000 1.085 64 D HN 0.736 nan 8.370 nan 0.000 0.506 65 V N -0.338 119.555 119.914 -0.034 0.000 3.158 65 V HA 0.665 4.784 4.120 -0.002 0.000 0.315 65 V C -0.234 175.786 176.094 -0.123 0.000 1.148 65 V CA -0.811 61.442 62.300 -0.078 0.000 1.042 65 V CB 2.243 33.993 31.823 -0.123 0.000 1.101 65 V HN 0.315 nan 8.190 nan 0.000 0.448 66 H N -0.036 118.703 119.070 -0.551 0.000 2.895 66 H HA 0.553 5.108 4.556 -0.002 0.000 0.373 66 H C -1.162 173.833 175.328 -0.554 0.000 1.174 66 H CA -0.728 54.959 56.048 -0.602 0.000 1.144 66 H CB 2.581 31.854 29.762 -0.814 0.000 1.793 66 H HN 0.590 nan 8.280 nan 0.000 0.551 67 I N 2.230 122.701 120.570 -0.163 0.000 2.363 67 I HA 0.009 4.177 4.170 -0.002 0.000 0.292 67 I C 1.516 177.730 176.117 0.161 0.000 1.075 67 I CA 0.168 61.442 61.300 -0.043 0.000 1.333 67 I CB 1.007 38.992 38.000 -0.025 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.479 116.408 108.800 0.216 0.000 2.414 68 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.215 68 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.215 68 G C 0.300 175.368 174.900 0.280 0.000 1.188 68 G CA 0.734 46.022 45.100 0.314 0.000 0.783 68 G HN 0.655 nan 8.290 nan 0.000 0.537 69 F N -3.024 117.000 119.950 0.124 0.000 2.741 69 F HA 0.714 5.240 4.527 -0.001 0.000 0.311 69 F C -1.594 174.247 175.800 0.067 0.000 1.149 69 F CA -1.598 56.454 58.000 0.088 0.000 0.930 69 F CB 1.496 40.543 39.000 0.079 0.000 1.312 69 F HN 0.041 nan 8.300 nan 0.000 0.450 70 L N 2.180 123.600 121.223 0.329 0.000 2.406 70 L HA 0.501 4.840 4.340 -0.002 0.000 0.272 70 L C -1.790 175.232 176.870 0.254 0.000 0.980 70 L CA -0.383 54.572 54.840 0.191 0.000 0.831 70 L CB 1.567 43.675 42.059 0.082 0.000 1.253 70 L HN 0.814 nan 8.230 nan 0.000 0.406 71 D N 4.391 124.942 120.400 0.252 0.000 2.464 71 D HA 0.198 4.837 4.640 -0.002 0.000 0.243 71 D C 0.840 177.208 176.300 0.113 0.000 1.104 71 D CA -0.483 53.666 54.000 0.249 0.000 0.883 71 D CB 1.144 42.131 40.800 0.312 0.000 1.050 71 D HN 0.651 nan 8.370 nan 0.000 0.524 72 R N 2.228 122.680 120.500 -0.080 0.000 2.323 72 R HA 0.057 4.396 4.340 -0.002 0.000 0.198 72 R C 0.300 176.380 176.300 -0.367 0.000 0.988 72 R CA 0.591 56.530 56.100 -0.268 0.000 1.041 72 R CB -0.214 29.842 30.300 -0.407 0.000 0.926 72 R HN 0.219 nan 8.270 nan 0.000 0.476 73 F N 0.753 120.732 119.950 0.048 0.000 2.298 73 F HA 0.096 4.622 4.527 -0.001 0.000 0.282 73 F C 2.685 178.508 175.800 0.039 0.000 1.045 73 F CA 0.763 58.785 58.000 0.037 0.000 1.280 73 F CB -0.351 38.665 39.000 0.026 0.000 1.114 73 F HN 0.084 nan 8.300 nan 0.000 0.546 74 S N -0.363 115.493 115.700 0.259 0.000 2.461 74 S HA 0.264 4.733 4.470 -0.002 0.000 0.228 74 S C 1.794 176.467 174.600 0.120 0.000 1.005 74 S CA 0.637 58.932 58.200 0.158 0.000 0.942 74 S CB -0.251 63.035 63.200 0.143 0.000 0.776 74 S HN 0.702 nan 8.310 nan 0.000 0.514 75 G N 0.812 109.681 108.800 0.115 0.000 2.132 75 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.234 75 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.234 75 G C 0.142 175.099 174.900 0.095 0.000 0.989 75 G CA -0.070 45.082 45.100 0.086 0.000 0.676 75 G HN 1.221 nan 8.290 nan 0.000 0.522 76 A N -0.525 122.377 122.820 0.137 0.000 2.340 76 A HA 0.861 5.180 4.320 -0.002 0.000 0.268 76 A C -0.182 177.465 177.584 0.106 0.000 1.100 76 A CA 0.231 52.359 52.037 0.152 0.000 0.803 76 A CB 1.285 20.450 19.000 0.274 0.000 1.043 76 A HN 1.668 nan 8.150 nan 0.000 0.488 77 L N 2.617 123.837 121.223 -0.005 0.000 2.476 77 L HA 0.619 4.958 4.340 -0.002 0.000 0.269 77 L C -1.421 175.291 176.870 -0.265 0.000 0.965 77 L CA -0.177 54.590 54.840 -0.121 0.000 0.845 77 L CB 2.096 44.113 42.059 -0.070 0.000 1.259 77 L HN 0.407 nan 8.230 nan 0.000 0.403 78 V N 6.288 125.877 119.914 -0.542 0.000 2.409 78 V HA 0.563 4.682 4.120 -0.002 0.000 0.291 78 V C 0.161 176.099 176.094 -0.260 0.000 1.020 78 V CA -0.424 61.585 62.300 -0.486 0.000 0.848 78 V CB 1.521 32.834 31.823 -0.850 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.297 123.794 120.570 -0.122 0.000 2.982 79 I HA 0.911 5.080 4.170 -0.002 0.000 0.312 79 I C -0.817 175.327 176.117 0.045 0.000 1.041 79 I CA -0.913 60.338 61.300 -0.082 0.000 1.053 79 I CB 2.256 40.182 38.000 -0.123 0.000 1.248 79 I HN 0.684 nan 8.210 nan 0.000 0.471 80 Y N 0.868 121.158 120.300 -0.017 0.000 2.655 80 Y HA 0.981 5.530 4.550 -0.001 0.000 0.336 80 Y C -0.221 175.680 175.900 0.001 0.000 1.154 80 Y CA -0.406 57.685 58.100 -0.015 0.000 1.055 80 Y CB 1.153 39.604 38.460 -0.015 0.000 1.295 80 Y HN 1.112 nan 8.280 nan 0.000 0.465 81 G N 0.292 109.196 108.800 0.174 0.000 2.339 81 G HA2 0.389 4.348 3.960 -0.002 0.000 0.275 81 G HA3 0.389 4.348 3.960 -0.002 0.000 0.275 81 G C -1.149 173.779 174.900 0.046 0.000 1.323 81 G CA -0.553 44.591 45.100 0.074 0.000 0.927 81 G HN 1.400 nan 8.290 nan 0.000 0.486 82 S N -0.580 115.129 115.700 0.015 0.000 2.576 82 S HA 0.350 4.819 4.470 -0.002 0.000 0.272 82 S C 1.647 176.234 174.600 -0.022 0.000 1.352 82 S CA 0.317 58.516 58.200 -0.002 0.000 1.021 82 S CB 1.453 64.653 63.200 -0.001 0.000 0.887 82 S HN 1.469 nan 8.310 nan 0.000 0.542 83 V N 3.081 122.970 119.914 -0.042 0.000 2.332 83 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 83 V C 2.709 178.777 176.094 -0.043 0.000 1.055 83 V CA 2.410 64.673 62.300 -0.062 0.000 1.038 83 V CB -1.809 29.966 31.823 -0.079 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.702 108.080 108.800 -0.029 0.000 2.402 84 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 84 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 84 G C 1.770 176.654 174.900 -0.027 0.000 1.162 84 G CA 0.954 46.039 45.100 -0.024 0.000 0.777 84 G HN 0.605 nan 8.290 nan 0.000 0.539 85 A N 0.200 123.006 122.820 -0.024 0.000 1.877 85 A HA 0.078 4.397 4.320 -0.002 0.000 0.216 85 A C 2.593 180.155 177.584 -0.038 0.000 1.186 85 A CA 1.814 53.834 52.037 -0.028 0.000 0.620 85 A CB -0.710 18.277 19.000 -0.021 0.000 0.822 85 A HN 0.245 nan 8.150 nan 0.000 0.443 86 V N 0.090 119.981 119.914 -0.038 0.000 2.407 86 V HA -0.266 3.852 4.120 -0.002 0.000 0.248 86 V C 2.525 178.590 176.094 -0.048 0.000 1.055 86 V CA 2.324 64.597 62.300 -0.045 0.000 1.049 86 V CB -0.667 31.133 31.823 -0.037 0.000 0.662 86 V HN 0.771 nan 8.190 nan 0.000 0.455 87 E N 0.031 120.203 120.200 -0.048 0.000 2.072 87 E HA -0.288 4.060 4.350 -0.002 0.000 0.191 87 E C 2.184 178.758 176.600 -0.043 0.000 0.985 87 E CA 1.550 57.920 56.400 -0.050 0.000 0.801 87 E CB 0.041 29.712 29.700 -0.048 0.000 0.750 87 E HN 0.680 nan 8.360 nan 0.000 0.452 88 E N 0.556 120.733 120.200 -0.039 0.000 2.046 88 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 88 E C 1.802 178.377 176.600 -0.041 0.000 0.982 88 E CA 1.475 57.853 56.400 -0.036 0.000 0.800 88 E CB -0.365 29.316 29.700 -0.032 0.000 0.756 88 E HN 0.291 nan 8.360 nan 0.000 0.449 89 A N 0.975 123.767 122.820 -0.047 0.000 1.892 89 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 89 A C 2.362 179.914 177.584 -0.054 0.000 1.188 89 A CA 1.794 53.798 52.037 -0.055 0.000 0.631 89 A CB -0.970 17.991 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.553 120.640 121.223 -0.050 0.000 1.994 90 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 90 L C 3.034 179.880 176.870 -0.040 0.000 1.071 90 L CA 1.729 56.542 54.840 -0.044 0.000 0.745 90 L CB -0.614 41.420 42.059 -0.042 0.000 0.892 90 L HN 0.593 nan 8.230 nan 0.000 0.431 91 S N -0.727 114.951 115.700 -0.037 0.000 2.365 91 S HA -0.260 4.208 4.470 -0.002 0.000 0.225 91 S C 2.044 176.624 174.600 -0.033 0.000 1.039 91 S CA 1.438 59.619 58.200 -0.032 0.000 1.033 91 S CB -0.178 63.004 63.200 -0.030 0.000 0.887 91 S HN 0.377 nan 8.310 nan 0.000 0.447 92 Q N 0.438 120.215 119.800 -0.038 0.000 2.084 92 Q HA -0.052 4.287 4.340 -0.002 0.000 0.202 92 Q C 2.489 178.459 176.000 -0.050 0.000 0.978 92 Q CA 1.985 57.764 55.803 -0.041 0.000 0.844 92 Q CB -1.411 27.301 28.738 -0.043 0.000 0.898 92 Q HN 0.663 nan 8.270 nan 0.000 0.426 93 T N 0.994 115.513 114.554 -0.057 0.000 2.821 93 T HA -0.071 4.277 4.350 -0.002 0.000 0.267 93 T C 2.123 176.776 174.700 -0.078 0.000 1.046 93 T CA 1.206 63.263 62.100 -0.073 0.000 1.139 93 T CB -0.188 68.636 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.405 122.286 119.914 -0.055 0.000 2.261 94 V HA -0.191 3.927 4.120 -0.002 0.000 0.246 94 V C 2.830 178.900 176.094 -0.041 0.000 1.047 94 V CA 2.094 64.369 62.300 -0.043 0.000 1.015 94 V CB -1.075 30.738 31.823 -0.017 0.000 0.642 94 V HN 0.625 nan 8.190 nan 0.000 0.446 95 S N 1.109 116.789 115.700 -0.034 0.000 2.368 95 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 95 S C 2.138 176.715 174.600 -0.038 0.000 1.030 95 S CA 1.386 59.570 58.200 -0.026 0.000 0.999 95 S CB -1.185 62.002 63.200 -0.022 0.000 0.844 95 S HN 0.573 nan 8.310 nan 0.000 0.459 96 G N 1.969 110.736 108.800 -0.056 0.000 2.442 96 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.219 96 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.219 96 G C 1.432 176.273 174.900 -0.098 0.000 1.141 96 G CA 0.958 46.017 45.100 -0.069 0.000 0.763 96 G HN 0.505 nan 8.290 nan 0.000 0.554 97 L N 0.521 121.654 121.223 -0.149 0.000 2.072 97 L HA 0.076 4.414 4.340 -0.002 0.000 0.205 97 L C 3.150 179.951 176.870 -0.116 0.000 1.079 97 L CA 0.942 55.617 54.840 -0.273 0.000 0.752 97 L CB -0.571 41.204 42.059 -0.473 0.000 0.906 97 L HN 0.315 nan 8.230 nan 0.000 0.436 98 G N -0.556 108.233 108.800 -0.018 0.000 2.422 98 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 98 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 98 G C 1.749 176.674 174.900 0.040 0.000 1.140 98 G CA 0.427 45.563 45.100 0.060 0.000 0.775 98 G HN 0.220 nan 8.290 nan 0.000 0.545 99 R N -0.287 120.216 120.500 0.005 0.000 2.051 99 R HA 0.191 4.530 4.340 -0.002 0.000 0.225 99 R C 2.551 178.854 176.300 0.006 0.000 1.155 99 R CA 0.666 56.768 56.100 0.003 0.000 0.945 99 R CB -0.370 29.923 30.300 -0.011 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.385 121.600 121.223 -0.012 0.000 2.093 100 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 100 L C 1.652 178.536 176.870 0.023 0.000 1.085 100 L CA 1.126 55.961 54.840 -0.009 0.000 0.755 100 L CB -0.028 42.009 42.059 -0.036 0.000 0.904 100 L HN 0.281 nan 8.230 nan 0.000 0.435 101 L N -1.719 119.535 121.223 0.052 0.000 2.966 101 L HA 0.202 4.540 4.340 -0.002 0.000 0.262 101 L C 0.319 177.336 176.870 0.246 0.000 1.165 101 L CA -0.179 54.758 54.840 0.161 0.000 0.978 101 L CB 0.225 42.411 42.059 0.211 0.000 1.337 101 L HN 0.168 nan 8.230 nan 0.000 0.563 102 N N 0.375 119.177 118.700 0.170 0.000 2.738 102 N HA -0.280 4.458 4.740 -0.002 0.000 0.249 102 N C -0.398 175.225 175.510 0.189 0.000 1.047 102 N CA 0.518 53.650 53.050 0.137 0.000 0.707 102 N CB -1.467 37.065 38.487 0.075 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.106 120.194 120.300 -0.000 0.000 2.357 103 Y HA 0.122 4.670 4.550 -0.002 0.000 0.340 103 Y C 1.546 177.448 175.900 0.003 0.000 1.260 103 Y CA -0.110 57.991 58.100 0.002 0.000 1.425 103 Y CB 0.703 39.163 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.695 119.293 114.554 0.073 0.000 2.814 104 T HA 0.289 4.637 4.350 -0.002 0.000 0.297 104 T C -0.385 174.378 174.700 0.104 0.000 0.956 104 T CA -0.355 61.780 62.100 0.057 0.000 1.123 104 T CB -0.092 68.780 68.868 0.006 0.000 0.902 104 T HN 0.242 nan 8.240 nan 0.000 0.528 105 L N 3.107 124.378 121.223 0.081 0.000 2.347 105 L HA 0.784 5.122 4.340 -0.002 0.000 0.268 105 L C 0.535 177.436 176.870 0.052 0.000 1.019 105 L CA -0.703 54.182 54.840 0.075 0.000 0.806 105 L CB 1.041 43.135 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.083 116.244 119.300 0.045 0.000 3.235 106 C HA 0.734 5.193 4.460 -0.002 0.000 0.351 106 C C -0.628 174.380 174.990 0.030 0.000 1.520 106 C CA -0.902 58.139 59.018 0.038 0.000 1.474 106 C CB 1.598 29.364 27.740 0.044 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.945 121.162 120.200 0.029 0.000 2.313 107 E HA 0.279 4.627 4.350 -0.002 0.000 0.272 107 E C -0.484 176.130 176.600 0.023 0.000 1.038 107 E CA -0.175 56.238 56.400 0.023 0.000 0.863 107 E CB 1.318 31.032 29.700 0.023 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.927 121.532 119.600 0.008 0.000 2.233 108 M HA 0.133 4.611 4.480 -0.002 0.000 0.350 108 M C -0.365 175.925 176.300 -0.016 0.000 1.176 108 M CA 0.211 55.508 55.300 -0.006 0.000 1.150 108 M CB 0.520 33.105 32.600 -0.024 0.000 1.530 108 M HN 0.550 nan 8.290 nan 0.000 0.459 109 T N 2.044 116.571 114.554 -0.044 0.000 2.901 109 T HA 0.770 5.119 4.350 -0.002 0.000 0.293 109 T C -1.389 173.072 174.700 -0.400 0.000 1.084 109 T CA -1.155 60.894 62.100 -0.085 0.000 1.008 109 T CB 1.913 70.865 68.868 0.139 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.319 120.480 120.400 -0.398 0.000 2.527 110 K HA 0.673 4.991 4.320 -0.002 0.000 0.260 110 K C -1.587 174.887 176.600 -0.210 0.000 0.937 110 K CA -0.868 55.150 56.287 -0.448 0.000 0.826 110 K CB 2.166 34.544 32.500 -0.204 0.000 1.359 110 K HN 0.545 nan 8.250 nan 0.000 0.434 111 S N 1.859 117.493 115.700 -0.110 0.000 2.519 111 S HA 0.636 5.104 4.470 -0.002 0.000 0.309 111 S C -0.599 174.032 174.600 0.052 0.000 1.100 111 S CA -0.807 57.440 58.200 0.079 0.000 1.059 111 S CB 0.690 64.030 63.200 0.233 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.270 123.537 121.223 0.073 0.000 2.371 112 L HA 0.770 5.109 4.340 -0.002 0.000 0.262 112 L C -0.187 176.764 176.870 0.134 0.000 1.006 112 L CA -0.883 54.029 54.840 0.119 0.000 0.818 112 L CB 1.401 43.515 42.059 0.092 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.201 0.000 2.725 113 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 113 E CA 0.000 56.441 56.400 0.069 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440