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 1vai_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SATVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.541 177.584 -0.071 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 2 K N -0.323 120.059 120.400 -0.030 0.000 2.792 2 K HA 0.597 4.917 4.320 0.000 0.000 0.207 2 K C 1.475 178.091 176.600 0.027 0.000 1.103 2 K CA 0.912 57.199 56.287 -0.000 0.000 1.048 2 K CB -0.251 32.260 32.500 0.017 0.000 0.777 2 K HN 1.568 nan 8.250 nan 0.000 0.468 3 G N 0.489 109.300 108.800 0.018 0.000 2.606 3 G HA2 -0.094 3.866 3.960 0.000 0.000 0.221 3 G HA3 -0.094 3.866 3.960 0.000 0.000 0.221 3 G C 1.156 176.087 174.900 0.051 0.000 1.152 3 G CA 2.763 47.882 45.100 0.033 0.000 0.765 3 G HN 1.178 nan 8.290 nan 0.000 0.595 4 D N -1.891 118.556 120.400 0.078 0.000 1.441 4 D HA 0.053 4.693 4.640 0.000 0.000 0.840 4 D C -2.203 174.203 176.300 0.176 0.000 0.439 4 D CA 0.005 54.068 54.000 0.106 0.000 1.025 4 D CB -1.476 39.364 40.800 0.066 0.000 2.466 4 D HN 0.420 nan 8.370 nan 0.000 0.299 5 P HA 0.507 nan 4.420 nan 0.000 0.265 5 P C -1.050 176.383 177.300 0.222 0.000 1.193 5 P CA 0.667 63.869 63.100 0.170 0.000 0.765 5 P CB 0.509 32.289 31.700 0.134 0.000 0.823 6 H N 0.490 119.588 119.070 0.047 0.000 2.466 6 H HA 0.560 5.116 4.556 0.000 0.000 0.338 6 H C -0.581 174.787 175.328 0.066 0.000 1.091 6 H CA -0.592 55.480 56.048 0.040 0.000 1.207 6 H CB 1.183 30.960 29.762 0.026 0.000 1.466 6 H HN 0.022 nan 8.280 nan 0.000 0.493 7 V N 4.333 124.307 119.914 0.100 0.000 2.588 7 V HA 0.237 4.357 4.120 0.000 0.000 0.304 7 V C -0.827 175.323 176.094 0.093 0.000 1.042 7 V CA -0.865 61.513 62.300 0.131 0.000 0.877 7 V CB 2.166 34.123 31.823 0.222 0.000 0.996 7 V HN 0.490 nan 8.190 nan 0.000 0.425 8 L N 6.170 127.453 121.223 0.101 0.000 2.287 8 L HA 0.625 4.965 4.340 0.000 0.000 0.287 8 L C -0.889 176.036 176.870 0.092 0.000 1.022 8 L CA 0.106 54.998 54.840 0.085 0.000 0.814 8 L CB 1.126 43.234 42.059 0.080 0.000 1.217 8 L HN 0.557 nan 8.230 nan 0.000 0.420 9 L N 5.224 126.505 121.223 0.096 0.000 2.280 9 L HA 0.453 4.794 4.340 0.000 0.000 0.287 9 L C -0.214 176.729 176.870 0.122 0.000 1.023 9 L CA -0.372 54.542 54.840 0.122 0.000 0.819 9 L CB 1.462 43.621 42.059 0.167 0.000 1.212 9 L HN 0.587 nan 8.230 nan 0.000 0.420 10 T N 1.425 116.045 114.554 0.111 0.000 2.753 10 T HA 0.367 4.717 4.350 0.000 0.000 0.297 10 T C 0.336 175.106 174.700 0.117 0.000 0.981 10 T CA -0.440 61.719 62.100 0.098 0.000 0.956 10 T CB 1.006 69.919 68.868 0.075 0.000 0.936 10 T HN 0.690 nan 8.240 nan 0.000 0.463 11 T N -0.552 114.080 114.554 0.131 0.000 2.949 11 T HA 0.392 4.742 4.350 0.000 0.000 0.287 11 T C 1.606 176.367 174.700 0.102 0.000 1.034 11 T CA -0.497 61.694 62.100 0.152 0.000 1.018 11 T CB 1.340 70.347 68.868 0.231 0.000 1.135 11 T HN 0.327 nan 8.240 nan 0.000 0.532 12 S N 0.021 115.780 115.700 0.098 0.000 2.547 12 S HA 0.076 4.546 4.470 0.000 0.000 0.235 12 S C 1.778 176.409 174.600 0.051 0.000 0.980 12 S CA 0.326 58.566 58.200 0.066 0.000 0.941 12 S CB -0.658 62.580 63.200 0.063 0.000 0.763 12 S HN 1.044 nan 8.310 nan 0.000 0.532 13 A N 0.530 123.382 122.820 0.053 0.000 2.343 13 A HA 0.694 5.014 4.320 0.000 0.000 0.223 13 A C 1.044 178.638 177.584 0.018 0.000 1.214 13 A CA 0.216 52.267 52.037 0.024 0.000 0.900 13 A CB 0.018 19.019 19.000 0.002 0.000 0.942 13 A HN 1.219 nan 8.150 nan 0.000 0.507 14 G N -0.565 108.256 108.800 0.035 0.000 2.361 14 G HA2 0.163 4.123 3.960 0.000 0.000 0.331 14 G HA3 0.163 4.123 3.960 0.000 0.000 0.331 14 G C -1.870 173.057 174.900 0.045 0.000 1.324 14 G CA -0.899 44.219 45.100 0.030 0.000 0.984 14 G HN 0.161 nan 8.290 nan 0.000 0.586 15 N N -0.437 118.286 118.700 0.039 0.000 2.443 15 N HA 0.691 5.431 4.740 0.000 0.000 0.295 15 N C -0.551 174.984 175.510 0.041 0.000 1.076 15 N CA -0.231 52.849 53.050 0.051 0.000 0.919 15 N CB 1.877 40.392 38.487 0.046 0.000 1.176 15 N HN 0.523 nan 8.380 nan 0.000 0.487 16 I N 0.524 121.127 120.570 0.056 0.000 2.466 16 I HA 0.216 4.386 4.170 0.000 0.000 0.289 16 I C 0.067 176.202 176.117 0.031 0.000 1.026 16 I CA -0.552 60.771 61.300 0.037 0.000 1.078 16 I CB 2.104 40.138 38.000 0.056 0.000 1.249 16 I HN 0.345 nan 8.210 nan 0.000 0.429 17 E N 7.035 127.237 120.200 0.004 0.000 2.179 17 E HA 0.672 5.022 4.350 0.000 0.000 0.275 17 E C -1.575 174.973 176.600 -0.088 0.000 0.945 17 E CA -0.616 55.779 56.400 -0.008 0.000 0.792 17 E CB 1.480 31.197 29.700 0.029 0.000 1.125 17 E HN 0.462 nan 8.360 nan 0.000 0.397 18 L N 2.940 124.079 121.223 -0.140 0.000 2.341 18 L HA 0.522 4.862 4.340 0.000 0.000 0.267 18 L C -0.400 176.212 176.870 -0.430 0.000 1.009 18 L CA -0.845 53.843 54.840 -0.253 0.000 0.819 18 L CB 1.941 43.851 42.059 -0.248 0.000 1.323 18 L HN 0.565 nan 8.230 nan 0.000 0.425 19 E N 2.501 122.425 120.200 -0.460 0.000 2.185 19 E HA 0.528 4.878 4.350 0.000 0.000 0.261 19 E C -1.574 174.868 176.600 -0.263 0.000 0.879 19 E CA -0.567 55.519 56.400 -0.524 0.000 0.756 19 E CB 1.301 30.726 29.700 -0.458 0.000 1.152 19 E HN 0.484 nan 8.360 nan 0.000 0.416 20 L N 3.266 124.403 121.223 -0.143 0.000 2.334 20 L HA 0.347 4.688 4.340 0.000 0.000 0.277 20 L C 0.186 177.052 176.870 -0.006 0.000 1.075 20 L CA -0.817 53.984 54.840 -0.065 0.000 0.804 20 L CB 1.103 43.193 42.059 0.052 0.000 1.174 20 L HN 0.596 nan 8.230 nan 0.000 0.438 21 D N 2.789 123.191 120.400 0.003 0.000 2.522 21 D HA 0.024 4.665 4.640 0.000 0.000 0.218 21 D C 0.904 177.232 176.300 0.047 0.000 1.149 21 D CA 0.092 54.102 54.000 0.018 0.000 0.981 21 D CB 0.744 41.544 40.800 0.000 0.000 1.041 21 D HN 0.435 nan 8.370 nan 0.000 0.518 22 K N 1.533 121.962 120.400 0.047 0.000 2.209 22 K HA -0.122 4.198 4.320 0.000 0.000 0.204 22 K C 1.571 178.190 176.600 0.031 0.000 1.048 22 K CA 0.825 57.139 56.287 0.045 0.000 0.940 22 K CB 0.389 32.916 32.500 0.044 0.000 0.729 22 K HN 0.495 nan 8.250 nan 0.000 0.451 23 Q N -0.056 119.759 119.800 0.025 0.000 2.083 23 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 23 Q C 1.671 177.680 176.000 0.015 0.000 0.969 23 Q CA 1.073 56.886 55.803 0.017 0.000 0.838 23 Q CB 0.244 28.990 28.738 0.013 0.000 0.900 23 Q HN 0.193 nan 8.270 nan 0.000 0.436 24 K N -0.830 119.581 120.400 0.018 0.000 2.356 24 K HA 0.151 4.471 4.320 0.000 0.000 0.195 24 K C 0.407 177.023 176.600 0.027 0.000 1.037 24 K CA 0.404 56.700 56.287 0.016 0.000 1.014 24 K CB 0.959 33.465 32.500 0.010 0.000 0.815 24 K HN -0.074 nan 8.250 nan 0.000 0.507 25 A N 2.233 125.078 122.820 0.042 0.000 3.355 25 A HA 0.250 4.570 4.320 0.000 0.000 0.290 25 A C -2.123 175.480 177.584 0.031 0.000 0.973 25 A CA -0.995 51.072 52.037 0.051 0.000 0.933 25 A CB 0.497 19.566 19.000 0.116 0.000 1.138 25 A HN -0.123 nan 8.150 nan 0.000 0.490 26 P HA -0.166 nan 4.420 nan 0.000 0.214 26 P C 1.630 178.925 177.300 -0.009 0.000 1.163 26 P CA 1.528 64.633 63.100 0.009 0.000 0.883 26 P CB 0.101 31.804 31.700 0.005 0.000 0.788 27 V N 0.491 120.394 119.914 -0.019 0.000 2.343 27 V HA -0.193 3.927 4.120 0.000 0.000 0.247 27 V C 2.744 178.795 176.094 -0.070 0.000 1.051 27 V CA 2.413 64.691 62.300 -0.038 0.000 1.036 27 V CB -1.581 30.223 31.823 -0.032 0.000 0.654 27 V HN 0.158 nan 8.190 nan 0.000 0.451 28 S N -0.110 115.528 115.700 -0.104 0.000 2.368 28 S HA -0.156 4.314 4.470 0.000 0.000 0.225 28 S C 2.018 176.432 174.600 -0.309 0.000 1.030 28 S CA 1.468 59.505 58.200 -0.273 0.000 0.999 28 S CB -0.224 62.759 63.200 -0.362 0.000 0.844 28 S HN 0.382 nan 8.310 nan 0.000 0.459 29 V N 1.680 121.527 119.914 -0.112 0.000 2.307 29 V HA -0.176 3.944 4.120 0.000 0.000 0.245 29 V C 2.625 178.758 176.094 0.064 0.000 1.045 29 V CA 1.885 64.205 62.300 0.033 0.000 1.024 29 V CB -0.715 31.161 31.823 0.088 0.000 0.651 29 V HN 0.353 nan 8.190 nan 0.000 0.449 30 Q N 0.902 120.709 119.800 0.012 0.000 2.084 30 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 30 Q C 1.947 177.928 176.000 -0.031 0.000 0.978 30 Q CA 2.400 58.200 55.803 -0.005 0.000 0.844 30 Q CB -0.667 28.053 28.738 -0.030 0.000 0.898 30 Q HN 0.724 nan 8.270 nan 0.000 0.426 31 N N -1.034 117.638 118.700 -0.047 0.000 2.084 31 N HA -0.168 4.573 4.740 0.000 0.000 0.190 31 N C 1.454 176.992 175.510 0.046 0.000 1.030 31 N CA 1.558 54.564 53.050 -0.074 0.000 0.849 31 N CB -0.463 38.002 38.487 -0.037 0.000 1.012 31 N HN 0.346 nan 8.380 nan 0.000 0.423 32 F N 0.281 120.220 119.950 -0.019 0.000 2.075 32 F HA -0.111 4.416 4.527 0.000 0.000 0.297 32 F C 2.138 178.048 175.800 0.182 0.000 1.113 32 F CA 1.130 59.220 58.000 0.150 0.000 1.218 32 F CB -0.375 38.649 39.000 0.041 0.000 0.984 32 F HN -0.096 nan 8.300 nan 0.000 0.472 33 V N 0.312 120.355 119.914 0.216 0.000 2.490 33 V HA -0.308 3.812 4.120 0.000 0.000 0.250 33 V C 1.861 177.941 176.094 -0.023 0.000 1.061 33 V CA 2.157 64.519 62.300 0.103 0.000 1.064 33 V CB -0.680 31.215 31.823 0.120 0.000 0.670 33 V HN 0.321 nan 8.190 nan 0.000 0.461 34 D N -1.128 119.216 120.400 -0.093 0.000 2.117 34 D HA -0.152 4.488 4.640 0.000 0.000 0.198 34 D C 2.036 178.181 176.300 -0.258 0.000 0.982 34 D CA 1.318 55.199 54.000 -0.198 0.000 0.828 34 D CB -0.232 40.386 40.800 -0.302 0.000 0.967 34 D HN 0.494 nan 8.370 nan 0.000 0.464 35 Y N 0.700 120.818 120.300 -0.303 0.000 2.163 35 Y HA -0.163 4.388 4.550 0.000 0.000 0.288 35 Y C 2.514 178.192 175.900 -0.370 0.000 1.136 35 Y CA 1.014 58.811 58.100 -0.504 0.000 1.147 35 Y CB -0.934 36.965 38.460 -0.935 0.000 0.987 35 Y HN -0.080 nan 8.280 nan 0.000 0.509 36 V N -0.417 119.436 119.914 -0.101 0.000 2.343 36 V HA -0.240 3.880 4.120 0.000 0.000 0.247 36 V C 1.921 178.025 176.094 0.017 0.000 1.051 36 V CA 2.393 64.703 62.300 0.016 0.000 1.036 36 V CB -0.661 31.169 31.823 0.012 0.000 0.654 36 V HN 0.330 nan 8.190 nan 0.000 0.451 37 N N 1.555 120.250 118.700 -0.010 0.000 2.289 37 N HA -0.111 4.629 4.740 0.000 0.000 0.184 37 N C 2.007 177.512 175.510 -0.008 0.000 1.016 37 N CA 1.913 54.960 53.050 -0.004 0.000 0.872 37 N CB -0.355 38.122 38.487 -0.017 0.000 0.973 37 N HN 0.849 nan 8.380 nan 0.000 0.433 38 S N -1.051 114.637 115.700 -0.020 0.000 2.562 38 S HA 0.171 4.641 4.470 0.000 0.000 0.221 38 S C 1.404 176.024 174.600 0.034 0.000 0.975 38 S CA 0.672 58.870 58.200 -0.003 0.000 0.918 38 S CB 0.059 63.245 63.200 -0.022 0.000 0.772 38 S HN 0.391 nan 8.310 nan 0.000 0.531 39 G N 0.693 109.519 108.800 0.043 0.000 2.148 39 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 39 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 39 G C 0.277 175.209 174.900 0.053 0.000 0.981 39 G CA 0.282 45.410 45.100 0.047 0.000 0.670 39 G HN 0.594 nan 8.290 nan 0.000 0.528 40 F N 0.476 120.360 119.950 -0.110 0.000 2.126 40 F HA -0.003 4.524 4.527 0.001 0.000 0.299 40 F C 2.337 178.035 175.800 -0.169 0.000 1.096 40 F CA 2.235 60.136 58.000 -0.165 0.000 1.255 40 F CB -0.087 38.796 39.000 -0.196 0.000 0.997 40 F HN 0.228 nan 8.300 nan 0.000 0.479 41 Y N 0.211 120.611 120.300 0.167 0.000 2.439 41 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 41 Y C 0.759 176.635 175.900 -0.040 0.000 1.130 41 Y CA 0.103 58.234 58.100 0.053 0.000 1.254 41 Y CB -1.436 37.076 38.460 0.087 0.000 1.000 41 Y HN -0.087 nan 8.280 nan 0.000 0.554 42 N N 2.053 120.812 118.700 0.098 0.000 2.412 42 N HA -0.073 4.667 4.740 0.000 0.000 0.258 42 N C 0.334 175.834 175.510 -0.018 0.000 1.236 42 N CA 0.605 53.681 53.050 0.043 0.000 0.882 42 N CB -0.133 38.369 38.487 0.025 0.000 1.066 42 N HN 0.189 nan 8.380 nan 0.000 0.465 43 N N -1.870 116.829 118.700 -0.001 0.000 2.878 43 N HA -0.167 4.573 4.740 0.000 0.000 0.247 43 N C -0.346 175.138 175.510 -0.043 0.000 1.021 43 N CA 1.302 54.339 53.050 -0.022 0.000 0.873 43 N CB -1.664 36.798 38.487 -0.042 0.000 1.128 43 N HN 0.749 nan 8.380 nan 0.000 0.571 44 T N -2.364 112.167 114.554 -0.038 0.000 2.862 44 T HA 0.698 5.049 4.350 0.000 0.000 0.276 44 T C 0.870 175.548 174.700 -0.036 0.000 0.974 44 T CA 0.148 62.217 62.100 -0.052 0.000 0.966 44 T CB 2.378 71.228 68.868 -0.030 0.000 1.072 44 T HN 0.256 nan 8.240 nan 0.000 0.538 45 T N -2.089 112.444 114.554 -0.034 0.000 2.858 45 T HA 0.646 4.996 4.350 0.000 0.000 0.285 45 T C -1.002 173.633 174.700 -0.109 0.000 1.052 45 T CA -0.982 61.109 62.100 -0.016 0.000 1.009 45 T CB 0.990 69.898 68.868 0.067 0.000 1.241 45 T HN 0.476 nan 8.240 nan 0.000 0.542 46 F N 1.850 121.825 119.950 0.040 0.000 2.309 46 F HA 0.306 4.833 4.527 0.000 0.000 0.366 46 F C 1.484 177.261 175.800 -0.038 0.000 1.104 46 F CA -0.655 57.327 58.000 -0.030 0.000 1.179 46 F CB 0.352 39.328 39.000 -0.041 0.000 1.437 46 F HN 0.890 nan 8.300 nan 0.000 0.528 47 H N 0.334 119.401 119.070 -0.005 0.000 2.548 47 H HA 0.203 4.759 4.556 0.000 0.000 0.268 47 H C 0.678 175.945 175.328 -0.102 0.000 0.975 47 H CA 0.072 56.053 56.048 -0.112 0.000 1.195 47 H CB 0.373 29.943 29.762 -0.320 0.000 1.397 47 H HN 0.358 nan 8.280 nan 0.000 0.572 48 R N 1.112 121.305 120.500 -0.512 0.000 2.500 48 R HA 0.490 4.830 4.340 0.000 0.000 0.299 48 R C -2.117 174.060 176.300 -0.204 0.000 1.038 48 R CA -0.692 55.193 56.100 -0.359 0.000 0.903 48 R CB 1.807 31.810 30.300 -0.495 0.000 1.177 48 R HN 0.153 nan 8.270 nan 0.000 0.455 49 V N 6.860 126.705 119.914 -0.115 0.000 2.531 49 V HA 0.525 4.646 4.120 0.000 0.000 0.301 49 V C -0.510 175.551 176.094 -0.055 0.000 1.034 49 V CA -0.593 61.654 62.300 -0.089 0.000 0.865 49 V CB 2.051 33.839 31.823 -0.058 0.000 0.995 49 V HN 0.656 nan 8.190 nan 0.000 0.424 50 I N 6.735 127.273 120.570 -0.053 0.000 2.468 50 I HA 0.380 4.550 4.170 0.000 0.000 0.284 50 I C -2.665 173.490 176.117 0.064 0.000 1.038 50 I CA -2.011 59.310 61.300 0.035 0.000 1.083 50 I CB 2.528 40.611 38.000 0.138 0.000 1.223 50 I HN 0.397 nan 8.210 nan 0.000 0.443 51 P HA 0.102 nan 4.420 nan 0.000 0.265 51 P C 0.931 178.285 177.300 0.089 0.000 1.193 51 P CA 0.627 63.755 63.100 0.047 0.000 0.765 51 P CB 0.682 32.397 31.700 0.025 0.000 0.823 52 G N 1.215 110.068 108.800 0.089 0.000 2.148 52 G HA2 -0.314 3.647 3.960 0.000 0.000 0.254 52 G HA3 -0.314 3.647 3.960 0.000 0.000 0.254 52 G C 0.131 175.161 174.900 0.216 0.000 0.981 52 G CA 0.226 45.392 45.100 0.110 0.000 0.670 52 G HN 0.518 nan 8.290 nan 0.000 0.528 53 F N -0.072 119.890 119.950 0.021 0.000 1.885 53 F HA 0.711 5.238 4.527 0.000 0.000 0.228 53 F C 0.439 176.249 175.800 0.017 0.000 1.217 53 F CA 1.496 59.519 58.000 0.039 0.000 1.307 53 F CB 0.159 39.177 39.000 0.030 0.000 1.822 53 F HN 0.537 nan 8.300 nan 0.000 0.336 54 M N 1.052 120.543 119.600 -0.181 0.000 3.069 54 M HA 0.462 4.942 4.480 0.000 0.000 0.274 54 M C -1.922 174.241 176.300 -0.229 0.000 1.146 54 M CA -0.828 54.319 55.300 -0.256 0.000 0.807 54 M CB 2.243 34.562 32.600 -0.469 0.000 1.621 54 M HN 0.178 nan 8.290 nan 0.000 0.521 55 I N -1.068 119.433 120.570 -0.116 0.000 2.498 55 I HA 0.796 4.966 4.170 0.000 0.000 0.290 55 I C -1.417 174.753 176.117 0.088 0.000 1.032 55 I CA -0.553 60.695 61.300 -0.086 0.000 1.073 55 I CB 2.032 39.891 38.000 -0.234 0.000 1.251 55 I HN 0.942 nan 8.210 nan 0.000 0.426 56 Q N 4.342 124.163 119.800 0.035 0.000 2.365 56 Q HA 0.827 5.167 4.340 0.000 0.000 0.269 56 Q C -0.893 175.020 176.000 -0.145 0.000 1.061 56 Q CA -0.631 55.153 55.803 -0.031 0.000 0.816 56 Q CB 2.495 31.128 28.738 -0.176 0.000 1.325 56 Q HN 1.084 nan 8.270 nan 0.000 0.446 57 G N -0.118 108.393 108.800 -0.481 0.000 2.706 57 G HA2 0.548 4.508 3.960 0.000 0.000 0.307 57 G HA3 0.548 4.508 3.960 0.000 0.000 0.307 57 G C -0.045 174.429 174.900 -0.710 0.000 1.307 57 G CA -0.204 44.539 45.100 -0.595 0.000 0.790 57 G HN 1.213 nan 8.290 nan 0.000 0.503 58 G N -1.966 106.580 108.800 -0.424 0.000 2.149 58 G HA2 0.275 4.235 3.960 0.000 0.000 0.235 58 G HA3 0.275 4.235 3.960 0.000 0.000 0.235 58 G C 0.916 175.938 174.900 0.203 0.000 1.018 58 G CA 1.295 46.421 45.100 0.043 0.000 0.728 58 G HN 2.030 nan 8.290 nan 0.000 0.508 59 G N -1.492 107.320 108.800 0.021 0.000 2.578 59 G HA2 0.521 4.481 3.960 0.000 0.000 0.184 59 G HA3 0.521 4.481 3.960 0.000 0.000 0.184 59 G C 0.109 174.686 174.900 -0.539 0.000 1.289 59 G CA -0.014 44.969 45.100 -0.196 0.000 0.847 59 G HN 0.445 nan 8.290 nan 0.000 0.880 60 F N 1.504 121.281 119.950 -0.288 0.000 2.579 60 F HA 0.588 5.116 4.527 0.001 0.000 0.324 60 F C 0.805 176.491 175.800 -0.191 0.000 1.058 60 F CA -0.832 57.000 58.000 -0.280 0.000 0.944 60 F CB 2.045 40.799 39.000 -0.411 0.000 1.245 60 F HN 0.016 nan 8.300 nan 0.000 0.477 61 T N -2.733 111.842 114.554 0.035 0.000 2.849 61 T HA 0.272 4.622 4.350 0.000 0.000 0.276 61 T C 0.832 175.550 174.700 0.030 0.000 0.971 61 T CA -0.529 61.568 62.100 -0.004 0.000 0.949 61 T CB 0.999 69.847 68.868 -0.033 0.000 1.093 61 T HN 0.691 nan 8.240 nan 0.000 0.545 62 E N 0.021 120.233 120.200 0.019 0.000 2.209 62 E HA -0.137 4.213 4.350 0.000 0.000 0.196 62 E C 1.880 178.497 176.600 0.029 0.000 0.993 62 E CA 1.091 57.508 56.400 0.028 0.000 0.819 62 E CB -0.069 29.646 29.700 0.026 0.000 0.745 62 E HN 0.610 nan 8.360 nan 0.000 0.477 63 Q N -0.235 119.581 119.800 0.027 0.000 2.282 63 Q HA 0.098 4.438 4.340 0.000 0.000 0.205 63 Q C -0.118 175.905 176.000 0.039 0.000 0.915 63 Q CA -0.168 55.653 55.803 0.031 0.000 0.949 63 Q CB 0.492 29.245 28.738 0.025 0.000 1.035 63 Q HN 0.191 nan 8.270 nan 0.000 0.484 64 M N -0.522 119.099 119.600 0.036 0.000 2.461 64 M HA -0.210 4.270 4.480 0.000 0.000 0.203 64 M C -0.190 176.225 176.300 0.193 0.000 0.428 64 M CA 1.334 56.655 55.300 0.034 0.000 0.509 64 M CB -2.684 29.875 32.600 -0.068 0.000 1.851 64 M HN 0.445 nan 8.290 nan 0.000 0.834 65 Q N 0.515 120.406 119.800 0.152 0.000 2.257 65 Q HA 0.590 4.930 4.340 0.000 0.000 0.255 65 Q C 0.138 176.132 176.000 -0.010 0.000 0.920 65 Q CA -0.388 55.470 55.803 0.092 0.000 0.927 65 Q CB 1.285 30.033 28.738 0.017 0.000 1.229 65 Q HN 0.559 nan 8.270 nan 0.000 0.433 66 Q N 1.402 121.108 119.800 -0.156 0.000 2.267 66 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 66 Q C -0.796 175.011 176.000 -0.322 0.000 0.923 66 Q CA -0.287 55.169 55.803 -0.578 0.000 0.925 66 Q CB 0.695 29.005 28.738 -0.715 0.000 1.195 66 Q HN 0.656 nan 8.270 nan 0.000 0.417 67 K N 2.010 122.208 120.400 -0.337 0.000 2.270 67 K HA 0.210 4.530 4.320 0.000 0.000 0.276 67 K C -0.164 176.419 176.600 -0.028 0.000 1.023 67 K CA -0.215 55.948 56.287 -0.207 0.000 0.955 67 K CB 0.634 32.866 32.500 -0.447 0.000 0.975 67 K HN 0.484 nan 8.250 nan 0.000 0.471 68 K N 4.279 124.703 120.400 0.041 0.000 2.349 68 K HA 0.160 4.480 4.320 0.000 0.000 0.289 68 K C -2.241 174.488 176.600 0.215 0.000 1.064 68 K CA -1.282 55.055 56.287 0.082 0.000 0.947 68 K CB -0.597 31.933 32.500 0.049 0.000 1.007 68 K HN 0.433 nan 8.250 nan 0.000 0.478 69 P HA 0.360 nan 4.420 nan 0.000 0.297 69 P C -0.806 176.523 177.300 0.049 0.000 1.307 69 P CA -0.785 62.359 63.100 0.073 0.000 0.773 69 P CB 0.679 32.364 31.700 -0.024 0.000 1.265 70 N N -0.660 118.061 118.700 0.034 0.000 2.405 70 N HA 0.354 5.094 4.740 0.000 0.000 0.269 70 N C -2.180 173.316 175.510 -0.023 0.000 1.249 70 N CA -1.480 51.531 53.050 -0.064 0.000 0.974 70 N CB -1.344 36.991 38.487 -0.254 0.000 1.204 70 N HN 0.284 nan 8.380 nan 0.000 0.565 71 P HA 0.132 nan 4.420 nan 0.000 0.268 71 P C -2.287 175.004 177.300 -0.013 0.000 1.208 71 P CA -0.527 62.557 63.100 -0.026 0.000 0.777 71 P CB -0.339 31.338 31.700 -0.038 0.000 0.875 72 P HA 0.114 nan 4.420 nan 0.000 0.270 72 P C -0.339 176.957 177.300 -0.006 0.000 1.223 72 P CA 0.178 63.285 63.100 0.011 0.000 0.785 72 P CB 0.430 32.137 31.700 0.012 0.000 0.923 73 I N -2.349 118.221 120.570 -0.000 0.000 2.863 73 I HA 0.611 4.781 4.170 0.000 0.000 0.311 73 I C 0.003 176.107 176.117 -0.022 0.000 1.026 73 I CA -1.678 59.612 61.300 -0.017 0.000 1.077 73 I CB 1.288 39.277 38.000 -0.020 0.000 1.262 73 I HN -0.112 nan 8.210 nan 0.000 0.461 74 K N 2.530 122.912 120.400 -0.031 0.000 2.295 74 K HA 0.201 4.521 4.320 0.000 0.000 0.270 74 K C -0.262 176.324 176.600 -0.023 0.000 1.011 74 K CA -0.141 56.120 56.287 -0.044 0.000 0.953 74 K CB 0.139 32.614 32.500 -0.041 0.000 0.956 74 K HN 0.579 nan 8.250 nan 0.000 0.477 75 N N 2.278 120.951 118.700 -0.044 0.000 2.430 75 N HA -0.009 4.731 4.740 0.000 0.000 0.265 75 N C -0.529 175.077 175.510 0.160 0.000 1.100 75 N CA 0.283 53.361 53.050 0.047 0.000 0.961 75 N CB 0.540 39.027 38.487 -0.001 0.000 1.075 75 N HN 0.440 nan 8.380 nan 0.000 0.478 76 E N 2.069 122.358 120.200 0.149 0.000 2.496 76 E HA 0.148 4.498 4.350 0.000 0.000 0.200 76 E C 0.942 177.600 176.600 0.096 0.000 1.016 76 E CA -0.298 56.173 56.400 0.119 0.000 0.962 76 E CB 0.318 30.055 29.700 0.062 0.000 1.071 76 E HN 0.650 nan 8.360 nan 0.000 0.457 77 A N 2.094 125.010 122.820 0.161 0.000 2.131 77 A HA -0.177 4.143 4.320 0.000 0.000 0.220 77 A C 1.514 178.932 177.584 -0.276 0.000 1.158 77 A CA 1.390 53.442 52.037 0.025 0.000 0.665 77 A CB -0.237 18.839 19.000 0.127 0.000 0.795 77 A HN 0.259 nan 8.150 nan 0.000 0.460 78 D N 0.110 120.212 120.400 -0.496 0.000 2.413 78 D HA -0.052 4.588 4.640 0.000 0.000 0.237 78 D C 0.426 176.557 176.300 -0.282 0.000 1.171 78 D CA 0.318 53.862 54.000 -0.760 0.000 0.839 78 D CB -0.850 39.390 40.800 -0.933 0.000 0.950 78 D HN 0.527 nan 8.370 nan 0.000 0.499 79 N N -0.002 118.611 118.700 -0.145 0.000 2.398 79 N HA 0.073 4.813 4.740 0.000 0.000 0.188 79 N C 1.579 177.059 175.510 -0.050 0.000 1.122 79 N CA 0.477 53.489 53.050 -0.065 0.000 0.866 79 N CB -0.029 38.446 38.487 -0.019 0.000 0.970 79 N HN 0.257 nan 8.380 nan 0.000 0.462 80 G N -0.305 108.457 108.800 -0.063 0.000 2.176 80 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 80 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 80 G C -0.274 174.617 174.900 -0.015 0.000 0.979 80 G CA 0.291 45.373 45.100 -0.030 0.000 0.641 80 G HN 0.348 nan 8.290 nan 0.000 0.530 81 L N 1.095 122.309 121.223 -0.014 0.000 2.371 81 L HA 0.566 4.906 4.340 0.000 0.000 0.272 81 L C 1.098 177.966 176.870 -0.002 0.000 1.124 81 L CA -0.757 54.075 54.840 -0.013 0.000 0.816 81 L CB 0.753 42.802 42.059 -0.017 0.000 1.129 81 L HN 0.141 nan 8.230 nan 0.000 0.448 82 R N 1.721 122.216 120.500 -0.008 0.000 2.720 82 R HA 0.300 4.640 4.340 0.000 0.000 0.272 82 R C -0.501 175.792 176.300 -0.011 0.000 0.991 82 R CA -0.893 55.207 56.100 0.001 0.000 1.010 82 R CB 0.937 31.237 30.300 -0.000 0.000 1.141 82 R HN 0.509 nan 8.270 nan 0.000 0.494 83 N N 2.371 121.072 118.700 0.002 0.000 3.254 83 N HA 0.011 4.751 4.740 0.000 0.000 0.308 83 N C -0.394 175.107 175.510 -0.014 0.000 1.281 83 N CA 0.242 53.291 53.050 -0.002 0.000 1.212 83 N CB 0.501 39.009 38.487 0.035 0.000 1.478 83 N HN 0.538 nan 8.380 nan 0.000 0.548 84 T N -2.002 112.539 114.554 -0.022 0.000 2.874 84 T HA 0.231 4.581 4.350 0.000 0.000 0.281 84 T C 0.674 175.364 174.700 -0.016 0.000 0.994 84 T CA -0.938 61.152 62.100 -0.015 0.000 1.015 84 T CB 1.829 70.686 68.868 -0.018 0.000 1.028 84 T HN 0.291 nan 8.240 nan 0.000 0.523 85 R N 0.101 120.599 120.500 -0.004 0.000 2.537 85 R HA 0.315 4.655 4.340 0.000 0.000 0.281 85 R C 1.349 177.631 176.300 -0.030 0.000 0.988 85 R CA 1.379 57.476 56.100 -0.005 0.000 1.077 85 R CB -0.831 29.471 30.300 0.003 0.000 0.932 85 R HN 1.211 nan 8.270 nan 0.000 0.409 86 G N 2.464 111.239 108.800 -0.042 0.000 2.176 86 G HA2 -0.287 3.673 3.960 0.000 0.000 0.232 86 G HA3 -0.287 3.673 3.960 0.000 0.000 0.232 86 G C 0.059 174.890 174.900 -0.114 0.000 0.986 86 G CA 0.251 45.309 45.100 -0.069 0.000 0.643 86 G HN 0.886 nan 8.290 nan 0.000 0.522 87 T N -0.479 114.000 114.554 -0.125 0.000 2.934 87 T HA 0.750 5.101 4.350 0.000 0.000 0.283 87 T C 0.177 174.704 174.700 -0.288 0.000 1.005 87 T CA -0.596 61.382 62.100 -0.204 0.000 1.041 87 T CB 2.207 70.969 68.868 -0.176 0.000 1.042 87 T HN 0.651 nan 8.240 nan 0.000 0.505 88 I N 1.123 121.408 120.570 -0.475 0.000 2.441 88 I HA 0.717 4.887 4.170 0.000 0.000 0.295 88 I C 0.219 175.856 176.117 -0.799 0.000 0.994 88 I CA -0.998 59.905 61.300 -0.661 0.000 1.144 88 I CB 1.549 38.953 38.000 -0.992 0.000 1.314 88 I HN 0.976 nan 8.210 nan 0.000 0.445 89 A N 6.153 128.539 122.820 -0.723 0.000 2.527 89 A HA 0.888 5.208 4.320 0.000 0.000 0.293 89 A C -0.799 176.702 177.584 -0.140 0.000 1.117 89 A CA -0.800 50.947 52.037 -0.482 0.000 0.723 89 A CB 1.749 20.294 19.000 -0.759 0.000 1.313 89 A HN 0.548 nan 8.150 nan 0.000 0.411 90 M N 1.456 121.200 119.600 0.240 0.000 2.188 90 M HA 0.502 4.983 4.480 0.000 0.000 0.357 90 M C 0.537 177.161 176.300 0.540 0.000 1.204 90 M CA -0.432 55.086 55.300 0.362 0.000 1.095 90 M CB 0.615 33.362 32.600 0.244 0.000 1.604 90 M HN 0.871 nan 8.290 nan 0.000 0.464 91 A N 5.124 128.293 122.820 0.582 0.000 2.304 91 A HA 0.834 5.154 4.320 0.000 0.000 0.271 91 A C 0.229 178.082 177.584 0.449 0.000 1.091 91 A CA -0.376 52.042 52.037 0.635 0.000 0.812 91 A CB 0.737 20.024 19.000 0.478 0.000 1.056 91 A HN 0.962 nan 8.150 nan 0.000 0.489 92 R N -0.931 119.830 120.500 0.434 0.000 2.756 92 R HA 0.657 4.997 4.340 0.000 0.000 0.273 92 R C -0.293 176.156 176.300 0.249 0.000 1.030 92 R CA -0.215 56.048 56.100 0.272 0.000 0.887 92 R CB 0.317 30.724 30.300 0.179 0.000 1.274 92 R HN 0.677 nan 8.270 nan 0.000 0.461 93 T N -2.502 112.149 114.554 0.162 0.000 2.906 93 T HA 0.564 4.914 4.350 0.000 0.000 0.283 93 T C 1.490 176.252 174.700 0.104 0.000 1.098 93 T CA -0.285 61.900 62.100 0.143 0.000 0.960 93 T CB 0.532 69.467 68.868 0.112 0.000 1.776 93 T HN 0.671 nan 8.240 nan 0.000 0.594 94 A N 0.800 123.671 122.820 0.085 0.000 1.883 94 A HA -0.007 4.313 4.320 0.000 0.000 0.217 94 A C 0.669 178.272 177.584 0.030 0.000 1.186 94 A CA 1.573 53.648 52.037 0.062 0.000 0.624 94 A CB -1.692 17.340 19.000 0.054 0.000 0.822 94 A HN 0.921 nan 8.150 nan 0.000 0.444 95 D N -0.051 120.362 120.400 0.020 0.000 2.417 95 D HA 0.288 4.928 4.640 0.000 0.000 0.250 95 D C 1.004 177.285 176.300 -0.032 0.000 1.166 95 D CA 0.448 54.443 54.000 -0.010 0.000 0.881 95 D CB 0.728 41.524 40.800 -0.007 0.000 1.164 95 D HN 0.599 nan 8.370 nan 0.000 0.467 96 K N 1.073 121.426 120.400 -0.078 0.000 2.209 96 K HA -0.141 4.179 4.320 0.000 0.000 0.204 96 K C 0.006 176.535 176.600 -0.119 0.000 1.048 96 K CA 0.887 57.100 56.287 -0.122 0.000 0.940 96 K CB 0.140 32.489 32.500 -0.252 0.000 0.729 96 K HN 0.192 nan 8.250 nan 0.000 0.451 97 D N 1.240 121.574 120.400 -0.110 0.000 2.722 97 D HA 0.040 4.680 4.640 0.000 0.000 0.239 97 D C 0.035 176.318 176.300 -0.028 0.000 1.249 97 D CA 0.159 54.111 54.000 -0.080 0.000 0.830 97 D CB 0.924 41.665 40.800 -0.098 0.000 1.025 97 D HN 0.393 nan 8.370 nan 0.000 0.486 98 S N -1.484 114.216 115.700 -0.000 0.000 2.578 98 S HA 0.383 4.853 4.470 0.000 0.000 0.231 98 S C 0.938 175.575 174.600 0.063 0.000 0.994 98 S CA -0.630 57.589 58.200 0.030 0.000 0.956 98 S CB 0.525 63.749 63.200 0.041 0.000 0.870 98 S HN 0.167 nan 8.310 nan 0.000 0.494 99 A N 1.928 124.791 122.820 0.071 0.000 2.425 99 A HA 0.588 4.908 4.320 0.000 0.000 0.249 99 A C 1.110 178.750 177.584 0.093 0.000 1.084 99 A CA 0.250 52.353 52.037 0.110 0.000 0.781 99 A CB 0.326 19.402 19.000 0.126 0.000 1.019 99 A HN 0.598 nan 8.150 nan 0.000 0.490 100 T N -1.701 112.918 114.554 0.109 0.000 2.964 100 T HA 0.164 4.515 4.350 0.000 0.000 0.161 100 T C 1.566 176.315 174.700 0.083 0.000 0.859 100 T CA 0.903 63.062 62.100 0.098 0.000 1.015 100 T CB -0.500 68.399 68.868 0.052 0.000 2.138 100 T HN 1.112 nan 8.240 nan 0.000 0.367 101 S N 0.376 116.009 115.700 -0.113 0.000 2.497 101 S HA 0.260 4.730 4.470 0.000 0.000 0.218 101 S C 0.731 175.448 174.600 0.194 0.000 1.023 101 S CA -0.525 57.457 58.200 -0.363 0.000 0.913 101 S CB -0.526 62.095 63.200 -0.965 0.000 0.800 101 S HN 0.595 nan 8.310 nan 0.000 0.505 102 Q N 1.410 121.325 119.800 0.191 0.000 2.332 102 Q HA 0.489 4.829 4.340 0.000 0.000 0.263 102 Q C -0.814 175.396 176.000 0.351 0.000 0.979 102 Q CA -0.211 55.724 55.803 0.220 0.000 0.885 102 Q CB 0.536 29.402 28.738 0.213 0.000 1.218 102 Q HN 0.669 nan 8.270 nan 0.000 0.405 103 F N 0.289 120.411 119.950 0.286 0.000 2.620 103 F HA 0.818 5.346 4.527 0.000 0.000 0.320 103 F C -1.100 174.871 175.800 0.285 0.000 1.069 103 F CA -1.753 56.411 58.000 0.273 0.000 0.953 103 F CB 1.095 40.267 39.000 0.286 0.000 1.322 103 F HN 0.417 nan 8.300 nan 0.000 0.479 104 F N -0.250 119.883 119.950 0.305 0.000 2.613 104 F HA 0.835 5.363 4.527 0.000 0.000 0.310 104 F C -1.832 174.054 175.800 0.144 0.000 1.085 104 F CA -1.740 56.337 58.000 0.127 0.000 0.945 104 F CB 1.473 40.434 39.000 -0.065 0.000 1.298 104 F HN 0.477 nan 8.300 nan 0.000 0.455 105 I N 2.862 123.587 120.570 0.258 0.000 2.378 105 I HA 0.261 4.431 4.170 0.000 0.000 0.291 105 I C -0.665 175.516 176.117 0.107 0.000 0.992 105 I CA -0.817 60.532 61.300 0.082 0.000 1.154 105 I CB 1.490 39.531 38.000 0.069 0.000 1.315 105 I HN 0.557 nan 8.210 nan 0.000 0.448 106 N N 5.525 124.266 118.700 0.068 0.000 2.442 106 N HA 0.087 4.827 4.740 0.000 0.000 0.265 106 N C 0.686 176.218 175.510 0.038 0.000 1.138 106 N CA -0.013 53.092 53.050 0.091 0.000 0.956 106 N CB 2.146 40.681 38.487 0.079 0.000 1.067 106 N HN 0.513 nan 8.380 nan 0.000 0.474 107 V N -0.850 119.093 119.914 0.048 0.000 3.542 107 V HA 0.582 4.702 4.120 0.000 0.000 0.296 107 V C 0.514 176.638 176.094 0.050 0.000 1.364 107 V CA -0.084 62.232 62.300 0.027 0.000 1.118 107 V CB -0.388 31.441 31.823 0.009 0.000 0.972 107 V HN 0.578 nan 8.190 nan 0.000 0.430 108 A N -0.588 122.282 122.820 0.082 0.000 2.602 108 A HA 0.699 5.019 4.320 0.000 0.000 0.290 108 A C -1.598 176.031 177.584 0.075 0.000 1.114 108 A CA -0.585 51.504 52.037 0.086 0.000 0.683 108 A CB 1.172 20.249 19.000 0.128 0.000 1.281 108 A HN 0.141 nan 8.150 nan 0.000 0.416 109 D N 2.214 122.649 120.400 0.058 0.000 2.344 109 D HA 0.232 4.872 4.640 0.000 0.000 0.253 109 D C -0.635 175.683 176.300 0.031 0.000 1.255 109 D CA 0.383 54.403 54.000 0.034 0.000 0.894 109 D CB 0.315 41.133 40.800 0.030 0.000 1.067 109 D HN 0.344 nan 8.370 nan 0.000 0.492 110 N N 1.863 120.532 118.700 -0.051 0.000 3.194 110 N HA 0.158 4.898 4.740 0.000 0.000 0.271 110 N C 0.878 176.134 175.510 -0.423 0.000 1.308 110 N CA -0.261 52.596 53.050 -0.322 0.000 1.042 110 N CB 1.388 39.626 38.487 -0.416 0.000 1.310 110 N HN 0.295 nan 8.380 nan 0.000 0.502 111 A N 0.744 123.480 122.820 -0.140 0.000 2.024 111 A HA -0.168 4.152 4.320 0.000 0.000 0.220 111 A C 1.516 179.093 177.584 -0.011 0.000 1.164 111 A CA 0.991 53.006 52.037 -0.037 0.000 0.643 111 A CB -0.814 18.218 19.000 0.054 0.000 0.806 111 A HN 0.581 nan 8.150 nan 0.000 0.451 112 F N -1.517 118.464 119.950 0.052 0.000 2.546 112 F HA 0.142 4.669 4.527 0.000 0.000 0.298 112 F C 1.292 177.169 175.800 0.127 0.000 1.120 112 F CA 0.475 58.509 58.000 0.055 0.000 1.456 112 F CB -0.497 38.505 39.000 0.003 0.000 1.088 112 F HN 0.073 nan 8.300 nan 0.000 0.572 113 L N -0.099 120.971 121.223 -0.256 0.000 2.567 113 L HA 0.137 4.477 4.340 0.000 0.000 0.225 113 L C 0.159 177.166 176.870 0.229 0.000 1.119 113 L CA -0.084 54.790 54.840 0.056 0.000 0.871 113 L CB -0.514 41.476 42.059 -0.116 0.000 1.036 113 L HN -0.029 nan 8.230 nan 0.000 0.459 114 D N -0.124 120.339 120.400 0.106 0.000 2.372 114 D HA 0.000 4.641 4.640 0.000 0.000 0.243 114 D C 0.327 176.693 176.300 0.111 0.000 1.121 114 D CA 0.001 54.069 54.000 0.113 0.000 0.898 114 D CB 0.476 41.312 40.800 0.059 0.000 1.202 114 D HN 0.043 nan 8.370 nan 0.000 0.428 115 H N 0.602 119.658 119.070 -0.024 0.000 3.034 115 H HA 0.266 4.822 4.556 0.000 0.000 0.324 115 H C 0.129 175.394 175.328 -0.104 0.000 1.015 115 H CA 0.614 56.574 56.048 -0.147 0.000 1.429 115 H CB 0.257 29.843 29.762 -0.293 0.000 1.429 115 H HN 0.502 nan 8.280 nan 0.000 0.585 116 G N 2.760 111.247 108.800 -0.522 0.000 2.634 116 G HA2 0.039 3.999 3.960 0.000 0.000 0.309 116 G HA3 0.039 3.999 3.960 0.000 0.000 0.309 116 G C 0.172 174.881 174.900 -0.319 0.000 1.299 116 G CA -0.075 44.828 45.100 -0.327 0.000 0.798 116 G HN 0.629 nan 8.290 nan 0.000 0.490 117 Q N -0.638 119.070 119.800 -0.153 0.000 2.297 117 Q HA 0.100 4.440 4.340 0.000 0.000 0.204 117 Q C 2.011 177.976 176.000 -0.058 0.000 0.962 117 Q CA 0.795 56.540 55.803 -0.097 0.000 0.879 117 Q CB 0.274 28.983 28.738 -0.048 0.000 0.947 117 Q HN 0.440 nan 8.270 nan 0.000 0.462 118 R N -0.005 120.469 120.500 -0.043 0.000 2.189 118 R HA 0.087 4.427 4.340 0.000 0.000 0.203 118 R C -0.434 175.876 176.300 0.016 0.000 1.012 118 R CA 0.882 56.981 56.100 -0.001 0.000 1.015 118 R CB 0.597 30.909 30.300 0.020 0.000 0.938 118 R HN 0.235 nan 8.270 nan 0.000 0.472 119 D N -2.883 117.516 120.400 -0.002 0.000 2.655 119 D HA 0.048 4.688 4.640 0.000 0.000 0.229 119 D C -0.526 175.782 176.300 0.014 0.000 1.229 119 D CA -0.605 53.425 54.000 0.050 0.000 0.807 119 D CB 0.906 41.767 40.800 0.102 0.000 1.514 119 D HN -0.189 nan 8.370 nan 0.000 0.444 120 F N 2.084 122.023 119.950 -0.019 0.000 2.293 120 F HA 0.214 4.741 4.527 0.000 0.000 0.300 120 F C 1.413 177.302 175.800 0.148 0.000 1.086 120 F CA 2.097 60.144 58.000 0.079 0.000 1.375 120 F CB -0.167 38.893 39.000 0.099 0.000 1.045 120 F HN 0.661 nan 8.300 nan 0.000 0.516 121 G N -0.975 107.916 108.800 0.152 0.000 2.681 121 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 121 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 121 G C -1.362 173.530 174.900 -0.014 0.000 1.353 121 G CA -0.400 44.788 45.100 0.146 0.000 0.872 121 G HN 0.153 nan 8.290 nan 0.000 0.557 122 Y N 0.276 120.730 120.300 0.256 0.000 2.364 122 Y HA 0.638 5.189 4.550 0.000 0.000 0.340 122 Y C 0.915 176.942 175.900 0.211 0.000 0.975 122 Y CA -0.083 58.192 58.100 0.292 0.000 1.089 122 Y CB 2.038 40.761 38.460 0.438 0.000 1.192 122 Y HN 1.070 nan 8.280 nan 0.000 0.454 123 A N 3.566 126.562 122.820 0.293 0.000 2.438 123 A HA 0.454 4.774 4.320 0.000 0.000 0.280 123 A C -0.342 177.367 177.584 0.208 0.000 1.160 123 A CA -0.346 51.819 52.037 0.213 0.000 0.821 123 A CB -0.490 18.620 19.000 0.183 0.000 1.101 123 A HN 0.577 nan 8.150 nan 0.000 0.515 124 V N 3.717 123.705 119.914 0.122 0.000 2.546 124 V HA 0.353 4.473 4.120 0.000 0.000 0.284 124 V C 0.406 176.561 176.094 0.102 0.000 1.050 124 V CA 0.444 62.756 62.300 0.020 0.000 0.981 124 V CB 0.652 32.446 31.823 -0.049 0.000 0.990 124 V HN 0.947 nan 8.190 nan 0.000 0.474 125 F N 1.569 121.430 119.950 -0.148 0.000 2.880 125 F HA 0.818 5.345 4.527 0.000 0.000 0.328 125 F C 0.352 176.041 175.800 -0.185 0.000 1.146 125 F CA -0.066 57.848 58.000 -0.144 0.000 1.135 125 F CB 0.183 39.099 39.000 -0.139 0.000 1.151 125 F HN 0.607 nan 8.300 nan 0.000 0.523 126 G N 1.018 109.499 108.800 -0.533 0.000 2.430 126 G HA2 0.499 4.459 3.960 0.000 0.000 0.300 126 G HA3 0.499 4.459 3.960 0.000 0.000 0.300 126 G C -2.165 172.486 174.900 -0.416 0.000 1.330 126 G CA -0.796 44.022 45.100 -0.471 0.000 0.813 126 G HN 0.368 nan 8.290 nan 0.000 0.487 127 K N -1.191 119.007 120.400 -0.337 0.000 2.536 127 K HA 0.710 5.031 4.320 0.000 0.000 0.269 127 K C -1.426 175.032 176.600 -0.237 0.000 0.965 127 K CA -0.871 55.262 56.287 -0.255 0.000 0.860 127 K CB 2.245 34.641 32.500 -0.173 0.000 1.423 127 K HN 0.416 nan 8.250 nan 0.000 0.438 128 V N 2.482 122.288 119.914 -0.180 0.000 2.455 128 V HA 0.042 4.163 4.120 0.000 0.000 0.273 128 V C 1.116 177.145 176.094 -0.108 0.000 1.045 128 V CA -0.278 61.938 62.300 -0.140 0.000 0.976 128 V CB 1.068 32.831 31.823 -0.101 0.000 0.993 128 V HN 0.719 nan 8.190 nan 0.000 0.475 129 V N 1.769 121.621 119.914 -0.103 0.000 3.644 129 V HA 0.483 4.603 4.120 0.000 0.000 0.267 129 V C 0.428 176.510 176.094 -0.021 0.000 1.277 129 V CA 0.398 62.664 62.300 -0.056 0.000 1.096 129 V CB -0.066 31.731 31.823 -0.042 0.000 0.828 129 V HN 0.668 nan 8.190 nan 0.000 0.446 130 K N -0.022 120.363 120.400 -0.025 0.000 2.557 130 K HA 0.649 4.969 4.320 0.000 0.000 0.257 130 K C 0.044 176.637 176.600 -0.011 0.000 0.933 130 K CA 0.386 56.669 56.287 -0.006 0.000 0.820 130 K CB 1.718 34.227 32.500 0.015 0.000 1.330 130 K HN 0.631 nan 8.250 nan 0.000 0.432 131 G N 2.944 111.738 108.800 -0.011 0.000 2.131 131 G HA2 -0.206 3.754 3.960 0.000 0.000 0.201 131 G HA3 -0.206 3.754 3.960 0.000 0.000 0.201 131 G C 0.585 175.469 174.900 -0.028 0.000 1.000 131 G CA 0.146 45.238 45.100 -0.013 0.000 0.680 131 G HN 0.414 nan 8.290 nan 0.000 0.514 132 M N 1.548 121.130 119.600 -0.031 0.000 2.213 132 M HA -0.005 4.475 4.480 0.000 0.000 0.263 132 M C 2.392 178.669 176.300 -0.038 0.000 1.062 132 M CA 2.132 57.410 55.300 -0.038 0.000 1.105 132 M CB -0.867 31.713 32.600 -0.033 0.000 1.385 132 M HN 0.602 nan 8.290 nan 0.000 0.417 133 D N -0.731 119.652 120.400 -0.029 0.000 2.178 133 D HA -0.104 4.537 4.640 0.000 0.000 0.202 133 D C 1.908 178.185 176.300 -0.038 0.000 0.974 133 D CA 1.017 55.000 54.000 -0.028 0.000 0.841 133 D CB -0.811 39.978 40.800 -0.019 0.000 0.953 133 D HN 0.239 nan 8.370 nan 0.000 0.478 134 V N 1.546 121.436 119.914 -0.040 0.000 2.358 134 V HA -0.156 3.964 4.120 0.000 0.000 0.246 134 V C 2.938 178.974 176.094 -0.095 0.000 1.047 134 V CA 1.699 63.968 62.300 -0.052 0.000 1.035 134 V CB -0.823 30.980 31.823 -0.035 0.000 0.658 134 V HN 0.366 nan 8.190 nan 0.000 0.452 135 A N -0.237 122.520 122.820 -0.105 0.000 1.933 135 A HA -0.243 4.078 4.320 0.000 0.000 0.218 135 A C 1.988 179.493 177.584 -0.131 0.000 1.175 135 A CA 1.988 53.931 52.037 -0.157 0.000 0.628 135 A CB -0.565 18.364 19.000 -0.118 0.000 0.814 135 A HN 0.526 nan 8.150 nan 0.000 0.444 136 D N -0.459 119.892 120.400 -0.081 0.000 2.117 136 D HA -0.108 4.532 4.640 0.000 0.000 0.198 136 D C 1.933 178.195 176.300 -0.063 0.000 0.982 136 D CA 1.376 55.340 54.000 -0.059 0.000 0.828 136 D CB -0.175 40.603 40.800 -0.037 0.000 0.967 136 D HN 0.276 nan 8.370 nan 0.000 0.464 137 K N 0.725 121.087 120.400 -0.064 0.000 2.009 137 K HA -0.058 4.262 4.320 0.000 0.000 0.210 137 K C 2.142 178.697 176.600 -0.075 0.000 1.049 137 K CA 0.765 57.018 56.287 -0.057 0.000 0.929 137 K CB -0.574 31.897 32.500 -0.048 0.000 0.714 137 K HN 0.128 nan 8.250 nan 0.000 0.440 138 I N 0.601 121.099 120.570 -0.120 0.000 2.194 138 I HA -0.345 3.825 4.170 0.000 0.000 0.246 138 I C 2.157 178.195 176.117 -0.132 0.000 1.093 138 I CA 1.682 62.887 61.300 -0.158 0.000 1.355 138 I CB -0.492 37.309 38.000 -0.332 0.000 1.046 138 I HN 0.278 nan 8.210 nan 0.000 0.413 139 S N 0.888 116.511 115.700 -0.127 0.000 2.442 139 S HA -0.214 4.256 4.470 0.000 0.000 0.236 139 S C 1.608 176.181 174.600 -0.046 0.000 1.007 139 S CA 0.985 59.133 58.200 -0.087 0.000 0.965 139 S CB -0.384 62.775 63.200 -0.068 0.000 0.773 139 S HN 0.653 nan 8.310 nan 0.000 0.504 140 Q N 1.302 121.078 119.800 -0.041 0.000 2.219 140 Q HA 0.326 4.666 4.340 0.000 0.000 0.209 140 Q C 0.494 176.483 176.000 -0.018 0.000 0.854 140 Q CA -0.135 55.655 55.803 -0.022 0.000 0.960 140 Q CB -0.056 28.672 28.738 -0.018 0.000 1.116 140 Q HN 0.602 nan 8.270 nan 0.000 0.500 141 V N -0.418 119.482 119.914 -0.022 0.000 2.843 141 V HA 0.297 4.417 4.120 0.000 0.000 0.305 141 V C -2.441 173.650 176.094 -0.004 0.000 1.065 141 V CA -1.957 60.334 62.300 -0.013 0.000 1.116 141 V CB -0.137 31.679 31.823 -0.011 0.000 0.968 141 V HN -0.063 nan 8.190 nan 0.000 0.487 142 P HA 0.280 nan 4.420 nan 0.000 0.266 142 P C 0.012 177.321 177.300 0.015 0.000 1.195 142 P CA 0.364 63.462 63.100 -0.003 0.000 0.768 142 P CB 0.402 32.089 31.700 -0.022 0.000 0.838 143 T N -1.018 113.563 114.554 0.045 0.000 2.831 143 T HA 0.798 5.148 4.350 0.000 0.000 0.287 143 T C -0.693 174.132 174.700 0.208 0.000 1.070 143 T CA -0.584 61.590 62.100 0.124 0.000 1.010 143 T CB 1.820 70.742 68.868 0.090 0.000 1.264 143 T HN 0.726 nan 8.240 nan 0.000 0.532 144 H N -1.731 117.342 119.070 0.006 0.000 2.917 144 H HA 0.520 5.077 4.556 0.000 0.000 0.299 144 H C -2.086 173.251 175.328 0.015 0.000 1.418 144 H CA -0.909 55.145 56.048 0.009 0.000 1.138 144 H CB 0.191 29.958 29.762 0.008 0.000 1.830 144 H HN 0.550 nan 8.280 nan 0.000 0.514 145 D N 0.487 120.793 120.400 -0.158 0.000 2.210 145 D HA 0.477 5.118 4.640 0.000 0.000 0.249 145 D C -0.192 175.904 176.300 -0.339 0.000 1.078 145 D CA -0.318 53.562 54.000 -0.200 0.000 0.875 145 D CB 2.007 42.760 40.800 -0.078 0.000 1.175 145 D HN 0.333 nan 8.370 nan 0.000 0.440 146 V N 2.208 121.985 119.914 -0.229 0.000 2.482 146 V HA 0.614 4.735 4.120 0.000 0.000 0.295 146 V C 0.957 177.050 176.094 -0.002 0.000 1.026 146 V CA -0.198 62.011 62.300 -0.151 0.000 0.856 146 V CB 0.943 32.667 31.823 -0.164 0.000 1.001 146 V HN 0.852 nan 8.190 nan 0.000 0.424 147 G N 7.395 116.184 108.800 -0.018 0.000 2.596 147 G HA2 -0.207 3.753 3.960 0.000 0.000 0.295 147 G HA3 -0.207 3.753 3.960 0.000 0.000 0.295 147 G C -1.055 173.769 174.900 -0.126 0.000 1.240 147 G CA 0.407 45.490 45.100 -0.028 0.000 0.985 147 G HN 0.658 nan 8.290 nan 0.000 0.555 148 P HA 0.218 nan 4.420 nan 0.000 0.249 148 P C -0.274 176.718 177.300 -0.512 0.000 1.229 148 P CA 0.499 63.350 63.100 -0.415 0.000 0.788 148 P CB -0.008 31.397 31.700 -0.492 0.000 1.072 149 Y N 0.151 120.400 120.300 -0.086 0.000 2.323 149 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 149 Y C 1.188 177.027 175.900 -0.101 0.000 1.092 149 Y CA -0.503 57.537 58.100 -0.100 0.000 1.150 149 Y CB 1.154 39.512 38.460 -0.169 0.000 1.200 149 Y HN -0.156 nan 8.280 nan 0.000 0.472 150 Q N 1.356 121.198 119.800 0.070 0.000 2.297 150 Q HA 0.356 4.696 4.340 0.000 0.000 0.269 150 Q C -0.428 175.581 176.000 0.016 0.000 1.051 150 Q CA -0.924 54.889 55.803 0.017 0.000 0.869 150 Q CB 1.284 30.027 28.738 0.009 0.000 1.346 150 Q HN 0.719 nan 8.270 nan 0.000 0.457 151 N N -0.597 118.109 118.700 0.010 0.000 2.754 151 N HA -0.150 4.590 4.740 0.000 0.000 0.248 151 N C -1.307 174.204 175.510 0.003 0.000 1.093 151 N CA 0.398 53.455 53.050 0.011 0.000 0.699 151 N CB -1.394 37.092 38.487 -0.003 0.000 1.016 151 N HN 0.179 nan 8.380 nan 0.000 0.552 152 V N 1.178 121.100 119.914 0.014 0.000 2.406 152 V HA 0.252 4.372 4.120 0.000 0.000 0.272 152 V C -1.770 174.409 176.094 0.142 0.000 1.043 152 V CA -1.286 61.027 62.300 0.023 0.000 0.915 152 V CB 1.364 33.151 31.823 -0.060 0.000 0.988 152 V HN -0.050 nan 8.190 nan 0.000 0.466 153 P HA 0.051 nan 4.420 nan 0.000 0.262 153 P C 0.779 178.169 177.300 0.149 0.000 1.182 153 P CA 0.477 63.640 63.100 0.106 0.000 0.761 153 P CB 0.553 32.297 31.700 0.073 0.000 0.795 154 S N 2.093 117.822 115.700 0.049 0.000 2.382 154 S HA -0.142 4.328 4.470 0.000 0.000 0.228 154 S C 0.721 175.288 174.600 -0.056 0.000 1.027 154 S CA 1.433 59.529 58.200 -0.172 0.000 0.991 154 S CB -0.248 62.780 63.200 -0.286 0.000 0.823 154 S HN 0.452 nan 8.310 nan 0.000 0.469 155 K N 1.976 122.369 120.400 -0.013 0.000 2.334 155 K HA 0.324 4.644 4.320 0.000 0.000 0.265 155 K C -2.974 173.649 176.600 0.039 0.000 1.039 155 K CA -2.365 53.926 56.287 0.007 0.000 0.920 155 K CB 1.220 33.719 32.500 -0.003 0.000 1.160 155 K HN -0.033 nan 8.250 nan 0.000 0.451 156 P HA -0.107 nan 4.420 nan 0.000 0.261 156 P C -0.882 176.466 177.300 0.079 0.000 1.173 156 P CA -0.101 63.041 63.100 0.071 0.000 0.760 156 P CB 0.493 32.230 31.700 0.062 0.000 0.783 157 V N 5.421 125.404 119.914 0.115 0.000 2.320 157 V HA 0.117 4.237 4.120 0.000 0.000 0.265 157 V C 0.424 176.633 176.094 0.191 0.000 1.048 157 V CA -0.435 61.956 62.300 0.153 0.000 0.865 157 V CB 1.079 33.013 31.823 0.185 0.000 1.043 157 V HN 0.243 nan 8.190 nan 0.000 0.474 158 V N 6.322 126.318 119.914 0.136 0.000 2.567 158 V HA 0.403 4.523 4.120 0.000 0.000 0.289 158 V C 0.255 176.425 176.094 0.126 0.000 1.049 158 V CA -0.490 61.874 62.300 0.106 0.000 0.969 158 V CB 1.932 33.795 31.823 0.067 0.000 0.995 158 V HN 0.643 nan 8.190 nan 0.000 0.471 159 I N 5.230 125.853 120.570 0.088 0.000 2.281 159 I HA 0.162 4.332 4.170 0.000 0.000 0.293 159 I C 1.019 177.184 176.117 0.079 0.000 1.085 159 I CA -0.053 61.307 61.300 0.100 0.000 1.257 159 I CB 0.833 38.865 38.000 0.053 0.000 1.430 159 I HN 0.627 nan 8.210 nan 0.000 0.489 160 L N 4.358 125.630 121.223 0.081 0.000 2.156 160 L HA -0.041 4.299 4.340 0.000 0.000 0.208 160 L C 0.949 177.855 176.870 0.061 0.000 1.095 160 L CA 0.751 55.628 54.840 0.061 0.000 0.770 160 L CB -0.349 41.744 42.059 0.056 0.000 0.914 160 L HN 0.733 nan 8.230 nan 0.000 0.439 161 S N -1.360 114.385 115.700 0.076 0.000 2.552 161 S HA 0.760 5.230 4.470 0.000 0.000 0.272 161 S C -1.190 173.468 174.600 0.096 0.000 1.150 161 S CA -0.359 57.888 58.200 0.078 0.000 0.849 161 S CB 2.063 65.300 63.200 0.062 0.000 1.113 161 S HN 0.060 nan 8.310 nan 0.000 0.458 162 A N 1.616 124.499 122.820 0.105 0.000 2.381 162 A HA 0.902 5.222 4.320 0.000 0.000 0.299 162 A C -0.196 177.446 177.584 0.096 0.000 1.049 162 A CA -0.217 51.888 52.037 0.113 0.000 0.715 162 A CB 1.408 20.502 19.000 0.158 0.000 1.222 162 A HN 1.962 nan 8.150 nan 0.000 0.428 163 T N -0.389 114.219 114.554 0.090 0.000 2.933 163 T HA 0.558 4.908 4.350 0.000 0.000 0.305 163 T C -0.985 173.770 174.700 0.090 0.000 1.092 163 T CA -0.487 61.661 62.100 0.079 0.000 1.008 163 T CB 1.165 70.072 68.868 0.065 0.000 1.102 163 T HN 0.809 nan 8.240 nan 0.000 0.469 164 V N 5.036 125.001 119.914 0.085 0.000 2.470 164 V HA 0.309 4.429 4.120 0.000 0.000 0.276 164 V C 0.593 176.737 176.094 0.084 0.000 1.040 164 V CA -0.433 61.925 62.300 0.098 0.000 1.008 164 V CB 0.303 32.177 31.823 0.086 0.000 0.990 164 V HN 0.778 nan 8.190 nan 0.000 0.477 165 L N 7.789 129.073 121.223 0.101 0.000 2.436 165 L HA 0.397 4.737 4.340 0.000 0.000 0.265 165 L C -1.264 175.638 176.870 0.052 0.000 1.168 165 L CA -1.386 53.501 54.840 0.078 0.000 0.815 165 L CB 0.280 42.397 42.059 0.096 0.000 1.109 165 L HN 0.523 nan 8.230 nan 0.000 0.462 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.107 63.100 0.012 0.000 0.800 166 P CB 0.000 31.705 31.700 0.008 0.000 0.726