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 2zqb_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELKLIHIFTD GSCLGNPGPG GYGIVMKYKG HTKEMSGGFS LTTNNRMELL DATA SEQUENCE APIVALEALK EPCKIILTSD SQYVRQGIMT WIHGWKKNGW MTSNGTPVKN DATA SEQUENCE VDLWKRLDKA AQLHQIDWRW VKXXXGHAEN ERCHQLARAA AEANPTQIDT DATA SEQUENCE GY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.608 176.600 0.013 0.000 1.382 3 E CA 0.000 56.407 56.400 0.012 0.000 0.976 3 E CB 0.000 29.711 29.700 0.019 0.000 0.812 4 L N 1.820 123.048 121.223 0.008 0.000 2.473 4 L HA 0.262 4.596 4.340 -0.010 0.000 0.268 4 L C 0.705 177.584 176.870 0.014 0.000 1.215 4 L CA -0.112 54.731 54.840 0.006 0.000 0.823 4 L CB 0.063 42.125 42.059 0.005 0.000 1.099 4 L HN 0.320 nan 8.230 nan 0.000 0.483 5 K N 1.128 121.530 120.400 0.003 0.000 2.436 5 K HA 0.144 4.458 4.320 -0.010 0.000 0.275 5 K C -0.502 176.114 176.600 0.027 0.000 0.999 5 K CA -0.359 55.942 56.287 0.025 0.000 0.980 5 K CB 0.539 32.967 32.500 -0.119 0.000 0.919 5 K HN 0.217 nan 8.250 nan 0.000 0.484 6 L N 5.598 126.882 121.223 0.101 0.000 2.261 6 L HA 0.360 4.694 4.340 -0.010 0.000 0.289 6 L C -1.035 175.860 176.870 0.042 0.000 1.059 6 L CA 0.307 55.158 54.840 0.018 0.000 0.816 6 L CB 0.128 42.181 42.059 -0.011 0.000 1.191 6 L HN 0.482 nan 8.230 nan 0.000 0.431 7 I N 4.645 125.146 120.570 -0.116 0.000 2.509 7 I HA 0.350 4.514 4.170 -0.010 0.000 0.293 7 I C -0.531 175.431 176.117 -0.258 0.000 1.020 7 I CA -0.697 60.560 61.300 -0.071 0.000 1.088 7 I CB 1.471 39.426 38.000 -0.075 0.000 1.267 7 I HN 0.494 nan 8.210 nan 0.000 0.430 8 H N 6.863 125.912 119.070 -0.036 0.000 2.504 8 H HA 0.509 5.059 4.556 -0.010 0.000 0.322 8 H C -0.718 174.503 175.328 -0.180 0.000 1.055 8 H CA -0.484 55.473 56.048 -0.151 0.000 1.231 8 H CB 1.814 31.569 29.762 -0.013 0.000 1.417 8 H HN 0.329 nan 8.280 nan 0.000 0.472 9 I N 4.476 124.860 120.570 -0.311 0.000 2.378 9 I HA 0.206 4.370 4.170 -0.010 0.000 0.291 9 I C -0.594 175.236 176.117 -0.478 0.000 0.992 9 I CA -0.522 60.627 61.300 -0.251 0.000 1.154 9 I CB 0.867 38.738 38.000 -0.216 0.000 1.315 9 I HN 0.310 nan 8.210 nan 0.000 0.448 10 F N 3.530 123.459 119.950 -0.035 0.000 2.469 10 F HA 0.577 5.097 4.527 -0.010 0.000 0.332 10 F C 0.535 176.355 175.800 0.034 0.000 1.103 10 F CA -0.730 57.257 58.000 -0.021 0.000 0.979 10 F CB 2.110 41.088 39.000 -0.037 0.000 1.137 10 F HN 0.344 nan 8.300 nan 0.000 0.463 11 T N -0.891 113.788 114.554 0.208 0.000 2.893 11 T HA 0.656 5.000 4.350 -0.010 0.000 0.293 11 T C -1.588 173.242 174.700 0.217 0.000 1.027 11 T CA -0.690 61.527 62.100 0.194 0.000 0.988 11 T CB 2.272 71.235 68.868 0.160 0.000 1.043 11 T HN 0.495 nan 8.240 nan 0.000 0.461 12 D N 0.030 120.561 120.400 0.219 0.000 2.756 12 D HA 0.693 5.327 4.640 -0.010 0.000 0.226 12 D C -0.397 176.038 176.300 0.225 0.000 1.186 12 D CA -0.061 54.071 54.000 0.220 0.000 0.845 12 D CB 2.123 43.054 40.800 0.219 0.000 1.610 12 D HN 0.994 nan 8.370 nan 0.000 0.465 13 G N 0.047 108.969 108.800 0.203 0.000 2.533 13 G HA2 0.594 4.548 3.960 -0.010 0.000 0.304 13 G HA3 0.594 4.548 3.960 -0.010 0.000 0.304 13 G C -1.359 173.633 174.900 0.153 0.000 1.263 13 G CA -0.689 44.522 45.100 0.184 0.000 0.964 13 G HN 0.364 nan 8.290 nan 0.000 0.479 14 S N -1.461 114.310 115.700 0.117 0.000 2.592 14 S HA 0.511 4.975 4.470 -0.010 0.000 0.275 14 S C -1.342 173.290 174.600 0.055 0.000 1.169 14 S CA -0.489 57.768 58.200 0.095 0.000 0.958 14 S CB 1.019 64.276 63.200 0.094 0.000 1.095 14 S HN 1.693 nan 8.310 nan 0.000 0.471 15 C N 7.103 126.427 119.300 0.039 0.000 3.226 15 C HA 0.572 5.026 4.460 -0.010 0.000 0.365 15 C C -2.003 172.993 174.990 0.010 0.000 1.027 15 C CA -0.635 58.389 59.018 0.010 0.000 1.319 15 C CB -1.049 26.676 27.740 -0.024 0.000 1.718 15 C HN 0.928 nan 8.230 nan 0.000 0.554 16 L N 3.610 124.843 121.223 0.018 0.000 2.301 16 L HA 0.966 5.300 4.340 -0.010 0.000 0.278 16 L C 0.364 177.243 176.870 0.015 0.000 1.022 16 L CA 0.041 54.896 54.840 0.025 0.000 0.854 16 L CB 0.871 42.956 42.059 0.043 0.000 1.226 16 L HN 1.353 nan 8.230 nan 0.000 0.429 17 G N 2.122 110.927 108.800 0.009 0.000 3.055 17 G HA2 -0.139 3.815 3.960 -0.010 0.000 0.654 17 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.654 17 G C -0.744 174.149 174.900 -0.012 0.000 1.134 17 G CA -0.212 44.889 45.100 0.002 0.000 1.049 17 G HN 1.197 nan 8.290 nan 0.000 0.458 18 N N 2.639 121.331 118.700 -0.014 0.000 2.839 18 N HA 0.272 5.007 4.740 -0.010 0.000 0.230 18 N C -2.094 173.404 175.510 -0.019 0.000 1.388 18 N CA -0.894 52.138 53.050 -0.030 0.000 0.747 18 N CB 1.575 40.050 38.487 -0.020 0.000 1.411 18 N HN 0.498 nan 8.380 nan 0.000 0.556 19 P HA 0.627 nan 4.420 nan 0.000 0.274 19 P C 0.157 177.423 177.300 -0.057 0.000 1.237 19 P CA 0.186 63.244 63.100 -0.070 0.000 0.793 19 P CB 1.749 33.432 31.700 -0.028 0.000 0.977 20 G N 0.335 109.080 108.800 -0.091 0.000 2.323 20 G HA2 0.343 4.297 3.960 -0.010 0.000 0.291 20 G HA3 0.343 4.297 3.960 -0.010 0.000 0.291 20 G C -3.404 171.463 174.900 -0.054 0.000 1.278 20 G CA -0.823 44.248 45.100 -0.049 0.000 0.860 20 G HN 0.495 nan 8.290 nan 0.000 0.504 21 P HA 0.520 nan 4.420 nan 0.000 0.275 21 P C 0.185 177.492 177.300 0.012 0.000 1.227 21 P CA 0.423 63.526 63.100 0.006 0.000 0.781 21 P CB 1.753 33.457 31.700 0.007 0.000 0.906 22 G N 0.248 109.081 108.800 0.054 0.000 2.749 22 G HA2 0.738 4.692 3.960 -0.010 0.000 0.300 22 G HA3 0.738 4.692 3.960 -0.010 0.000 0.300 22 G C -1.171 173.806 174.900 0.128 0.000 1.352 22 G CA -0.482 44.654 45.100 0.060 0.000 0.789 22 G HN 0.725 nan 8.290 nan 0.000 0.509 23 G N -1.977 106.890 108.800 0.112 0.000 2.548 23 G HA2 0.735 4.689 3.960 -0.010 0.000 0.301 23 G HA3 0.735 4.689 3.960 -0.010 0.000 0.301 23 G C -1.765 173.228 174.900 0.155 0.000 1.349 23 G CA -0.122 45.060 45.100 0.136 0.000 0.792 23 G HN 1.570 nan 8.290 nan 0.000 0.481 24 Y N -1.754 118.611 120.300 0.107 0.000 2.576 24 Y HA 0.862 5.409 4.550 -0.004 0.000 0.346 24 Y C 0.058 175.999 175.900 0.068 0.000 1.018 24 Y CA -1.098 57.058 58.100 0.092 0.000 1.050 24 Y CB 1.921 40.449 38.460 0.113 0.000 1.280 24 Y HN 0.986 nan 8.280 nan 0.000 0.474 25 G N 1.699 110.643 108.800 0.241 0.000 2.620 25 G HA2 0.721 4.675 3.960 -0.010 0.000 0.301 25 G HA3 0.721 4.675 3.960 -0.010 0.000 0.301 25 G C -2.089 172.948 174.900 0.227 0.000 1.347 25 G CA -1.095 44.097 45.100 0.154 0.000 0.971 25 G HN 0.742 nan 8.290 nan 0.000 0.488 26 I N 0.525 121.206 120.570 0.185 0.000 2.644 26 I HA 0.394 4.558 4.170 -0.010 0.000 0.291 26 I C -0.779 175.420 176.117 0.137 0.000 1.180 26 I CA -0.950 60.456 61.300 0.177 0.000 1.040 26 I CB 2.710 40.818 38.000 0.180 0.000 1.255 26 I HN 0.226 nan 8.210 nan 0.000 0.422 27 V N 6.441 126.455 119.914 0.166 0.000 2.487 27 V HA 0.540 4.654 4.120 -0.010 0.000 0.298 27 V C -0.277 175.951 176.094 0.225 0.000 1.028 27 V CA -0.417 61.971 62.300 0.147 0.000 0.860 27 V CB 1.920 33.777 31.823 0.057 0.000 0.991 27 V HN 0.635 nan 8.190 nan 0.000 0.427 28 M N 4.765 124.464 119.600 0.166 0.000 2.253 28 M HA 0.530 5.004 4.480 -0.010 0.000 0.314 28 M C -0.654 175.760 176.300 0.191 0.000 1.019 28 M CA -0.400 55.002 55.300 0.170 0.000 0.932 28 M CB 2.151 34.810 32.600 0.099 0.000 1.606 28 M HN 0.444 nan 8.290 nan 0.000 0.430 29 K N 2.476 123.027 120.400 0.251 0.000 2.244 29 K HA 0.487 4.801 4.320 -0.010 0.000 0.260 29 K C -1.790 175.004 176.600 0.324 0.000 0.951 29 K CA -0.671 55.763 56.287 0.245 0.000 0.826 29 K CB 2.155 34.775 32.500 0.200 0.000 1.108 29 K HN 0.544 nan 8.250 nan 0.000 0.433 30 Y N 4.307 124.690 120.300 0.139 0.000 2.354 30 Y HA 0.159 4.703 4.550 -0.010 0.000 0.330 30 Y C 0.027 175.955 175.900 0.047 0.000 1.011 30 Y CA -0.661 57.513 58.100 0.123 0.000 1.099 30 Y CB 0.715 39.251 38.460 0.127 0.000 1.179 30 Y HN 0.759 nan 8.280 nan 0.000 0.442 31 K N 2.182 122.313 120.400 -0.448 0.000 1.721 31 K HA -0.329 3.985 4.320 -0.010 0.000 0.121 31 K C 1.145 177.544 176.600 -0.334 0.000 1.152 31 K CA 1.570 57.582 56.287 -0.459 0.000 0.360 31 K CB -1.728 30.421 32.500 -0.584 0.000 0.626 31 K HN 0.904 nan 8.250 nan 0.000 0.878 32 G N 1.684 110.194 108.800 -0.483 0.000 2.650 32 G HA2 -0.050 3.905 3.960 -0.010 0.000 0.214 32 G HA3 -0.050 3.905 3.960 -0.010 0.000 0.214 32 G C 0.221 174.962 174.900 -0.265 0.000 1.136 32 G CA 0.438 45.314 45.100 -0.373 0.000 0.789 32 G HN 0.469 nan 8.290 nan 0.000 0.536 33 H N 0.410 119.474 119.070 -0.010 0.000 2.548 33 H HA 0.466 5.016 4.556 -0.010 0.000 0.331 33 H C -0.474 174.895 175.328 0.067 0.000 1.093 33 H CA 0.077 56.153 56.048 0.047 0.000 1.367 33 H CB 1.210 31.039 29.762 0.111 0.000 1.455 33 H HN -0.107 nan 8.280 nan 0.000 0.519 34 T N 3.965 118.618 114.554 0.165 0.000 2.886 34 T HA 0.445 4.789 4.350 -0.010 0.000 0.292 34 T C 0.002 174.759 174.700 0.096 0.000 1.012 34 T CA -1.127 61.041 62.100 0.112 0.000 0.982 34 T CB 2.000 70.899 68.868 0.052 0.000 1.018 34 T HN 0.585 nan 8.240 nan 0.000 0.451 35 K N 1.387 121.841 120.400 0.090 0.000 2.433 35 K HA 0.794 5.108 4.320 -0.010 0.000 0.252 35 K C -1.282 175.354 176.600 0.060 0.000 1.015 35 K CA -1.201 55.125 56.287 0.064 0.000 0.860 35 K CB 2.392 34.927 32.500 0.058 0.000 1.359 35 K HN 0.518 nan 8.250 nan 0.000 0.452 36 E N 1.063 121.290 120.200 0.046 0.000 2.272 36 E HA 0.419 4.763 4.350 -0.010 0.000 0.269 36 E C -1.118 175.510 176.600 0.046 0.000 0.877 36 E CA -0.746 55.682 56.400 0.047 0.000 0.755 36 E CB 2.347 32.062 29.700 0.026 0.000 1.192 36 E HN 0.409 nan 8.360 nan 0.000 0.422 37 M N 1.141 120.784 119.600 0.071 0.000 2.761 37 M HA 0.611 5.086 4.480 -0.010 0.000 0.305 37 M C -0.411 175.912 176.300 0.038 0.000 1.235 37 M CA -0.557 54.788 55.300 0.074 0.000 0.850 37 M CB 2.241 34.926 32.600 0.143 0.000 1.744 37 M HN 0.661 nan 8.290 nan 0.000 0.480 38 S N -0.839 114.813 115.700 -0.079 0.000 2.672 38 S HA 1.000 5.464 4.470 -0.010 0.000 0.271 38 S C -0.907 173.267 174.600 -0.711 0.000 1.171 38 S CA -0.488 57.475 58.200 -0.395 0.000 0.817 38 S CB 1.805 64.846 63.200 -0.264 0.000 1.150 38 S HN 1.232 nan 8.310 nan 0.000 0.478 39 G N -1.291 106.861 108.800 -1.080 0.000 2.616 39 G HA2 0.648 4.603 3.960 -0.010 0.000 0.294 39 G HA3 0.648 4.603 3.960 -0.010 0.000 0.294 39 G C -0.731 173.855 174.900 -0.523 0.000 1.489 39 G CA -0.114 44.500 45.100 -0.810 0.000 0.836 39 G HN 1.296 nan 8.290 nan 0.000 0.527 40 G N -0.768 107.750 108.800 -0.469 0.000 2.591 40 G HA2 0.772 4.726 3.960 -0.010 0.000 0.306 40 G HA3 0.772 4.726 3.960 -0.010 0.000 0.306 40 G C -1.344 173.215 174.900 -0.568 0.000 1.334 40 G CA -0.747 44.168 45.100 -0.308 0.000 0.981 40 G HN 0.524 nan 8.290 nan 0.000 0.491 41 F N 0.512 120.451 119.950 -0.019 0.000 2.551 41 F HA 0.335 4.854 4.527 -0.013 0.000 0.316 41 F C 1.505 177.287 175.800 -0.029 0.000 1.089 41 F CA -0.833 57.160 58.000 -0.012 0.000 0.915 41 F CB 2.649 41.648 39.000 -0.001 0.000 1.186 41 F HN 0.522 nan 8.300 nan 0.000 0.456 42 S N 1.574 117.355 115.700 0.136 0.000 2.423 42 S HA 0.042 4.506 4.470 -0.010 0.000 0.231 42 S C 0.235 174.866 174.600 0.052 0.000 1.014 42 S CA 0.639 58.880 58.200 0.070 0.000 0.965 42 S CB 0.151 63.383 63.200 0.054 0.000 0.785 42 S HN 0.558 nan 8.310 nan 0.000 0.495 43 L N 0.462 121.714 121.223 0.049 0.000 2.580 43 L HA 0.548 4.882 4.340 -0.010 0.000 0.266 43 L C -0.942 175.734 176.870 -0.322 0.000 0.955 43 L CA 0.007 54.800 54.840 -0.078 0.000 0.886 43 L CB 2.038 44.107 42.059 0.016 0.000 1.263 43 L HN 0.313 nan 8.230 nan 0.000 0.406 44 T N 1.002 115.269 114.554 -0.479 0.000 2.661 44 T HA 0.551 4.895 4.350 -0.010 0.000 0.305 44 T C -0.846 173.516 174.700 -0.564 0.000 1.441 44 T CA 0.250 61.950 62.100 -0.667 0.000 0.999 44 T CB 1.869 70.521 68.868 -0.359 0.000 1.650 44 T HN 0.713 nan 8.240 nan 0.000 0.489 45 T N -0.405 113.900 114.554 -0.416 0.000 2.949 45 T HA 0.434 4.778 4.350 -0.010 0.000 0.287 45 T C 0.951 175.560 174.700 -0.152 0.000 1.034 45 T CA -0.416 61.545 62.100 -0.230 0.000 1.018 45 T CB 1.402 70.171 68.868 -0.165 0.000 1.135 45 T HN 0.591 nan 8.240 nan 0.000 0.532 46 N N 0.428 119.065 118.700 -0.105 0.000 2.244 46 N HA -0.077 4.657 4.740 -0.010 0.000 0.183 46 N C 1.647 177.102 175.510 -0.090 0.000 1.016 46 N CA 1.449 54.463 53.050 -0.060 0.000 0.866 46 N CB -0.334 38.139 38.487 -0.023 0.000 0.980 46 N HN 0.692 nan 8.380 nan 0.000 0.430 47 N N -0.546 118.031 118.700 -0.205 0.000 2.188 47 N HA -0.048 4.686 4.740 -0.010 0.000 0.184 47 N C 1.589 176.956 175.510 -0.238 0.000 1.018 47 N CA 0.637 53.439 53.050 -0.413 0.000 0.858 47 N CB 0.052 37.993 38.487 -0.910 0.000 0.989 47 N HN 0.225 nan 8.380 nan 0.000 0.426 48 R N 0.156 120.548 120.500 -0.179 0.000 2.073 48 R HA 0.058 4.392 4.340 -0.010 0.000 0.229 48 R C 1.989 178.218 176.300 -0.117 0.000 1.120 48 R CA 0.927 56.943 56.100 -0.141 0.000 0.967 48 R CB -0.050 30.149 30.300 -0.168 0.000 0.862 48 R HN 0.230 nan 8.270 nan 0.000 0.436 49 M N 0.610 120.163 119.600 -0.078 0.000 2.159 49 M HA -0.127 4.347 4.480 -0.010 0.000 0.263 49 M C 1.730 178.069 176.300 0.065 0.000 1.063 49 M CA 1.600 56.910 55.300 0.017 0.000 1.110 49 M CB -0.625 32.021 32.600 0.077 0.000 1.374 49 M HN 0.177 nan 8.290 nan 0.000 0.411 50 E N -0.018 120.226 120.200 0.073 0.000 2.107 50 E HA -0.099 4.245 4.350 -0.010 0.000 0.191 50 E C 2.176 178.853 176.600 0.128 0.000 0.982 50 E CA 0.686 57.170 56.400 0.141 0.000 0.809 50 E CB 0.023 29.835 29.700 0.187 0.000 0.756 50 E HN 0.422 nan 8.360 nan 0.000 0.459 51 L N 0.698 121.961 121.223 0.067 0.000 2.095 51 L HA -0.112 4.222 4.340 -0.010 0.000 0.204 51 L C 2.353 179.163 176.870 -0.099 0.000 1.080 51 L CA 0.430 55.241 54.840 -0.048 0.000 0.759 51 L CB -0.010 41.935 42.059 -0.190 0.000 0.914 51 L HN 0.187 nan 8.230 nan 0.000 0.439 52 L N 0.197 121.338 121.223 -0.136 0.000 2.131 52 L HA -0.128 4.206 4.340 -0.010 0.000 0.210 52 L C 2.585 179.282 176.870 -0.288 0.000 1.092 52 L CA 1.955 56.654 54.840 -0.235 0.000 0.759 52 L CB -0.916 40.954 42.059 -0.315 0.000 0.903 52 L HN 0.230 nan 8.230 nan 0.000 0.435 53 A N 0.570 123.282 122.820 -0.179 0.000 1.858 53 A HA -0.101 4.214 4.320 -0.010 0.000 0.216 53 A C -0.042 177.518 177.584 -0.040 0.000 1.190 53 A CA 1.849 53.813 52.037 -0.120 0.000 0.617 53 A CB -2.090 16.982 19.000 0.120 0.000 0.827 53 A HN 0.454 nan 8.150 nan 0.000 0.443 54 P HA -0.130 nan 4.420 nan 0.000 0.217 54 P C 1.507 178.822 177.300 0.026 0.000 1.150 54 P CA 1.059 64.202 63.100 0.072 0.000 0.832 54 P CB -0.208 31.635 31.700 0.239 0.000 0.787 55 I N -0.752 119.818 120.570 -0.001 0.000 2.202 55 I HA -0.179 3.985 4.170 -0.010 0.000 0.242 55 I C 2.526 178.612 176.117 -0.052 0.000 1.091 55 I CA 1.184 62.474 61.300 -0.016 0.000 1.368 55 I CB -0.899 37.071 38.000 -0.050 0.000 1.058 55 I HN -0.205 nan 8.210 nan 0.000 0.410 56 V N 1.232 121.071 119.914 -0.125 0.000 2.332 56 V HA -0.326 3.789 4.120 -0.010 0.000 0.248 56 V C 2.741 178.813 176.094 -0.036 0.000 1.055 56 V CA 2.110 64.347 62.300 -0.104 0.000 1.038 56 V CB -1.014 30.683 31.823 -0.209 0.000 0.651 56 V HN 0.511 nan 8.190 nan 0.000 0.450 57 A N -0.436 122.364 122.820 -0.033 0.000 1.902 57 A HA -0.142 4.172 4.320 -0.010 0.000 0.217 57 A C 2.204 179.748 177.584 -0.066 0.000 1.181 57 A CA 1.754 53.776 52.037 -0.024 0.000 0.623 57 A CB -0.472 18.515 19.000 -0.022 0.000 0.818 57 A HN 0.514 nan 8.150 nan 0.000 0.443 58 L N -0.867 120.312 121.223 -0.073 0.000 2.056 58 L HA -0.154 4.181 4.340 -0.010 0.000 0.207 58 L C 2.429 179.290 176.870 -0.016 0.000 1.078 58 L CA 1.406 56.186 54.840 -0.100 0.000 0.749 58 L CB -0.609 41.421 42.059 -0.047 0.000 0.901 58 L HN 0.437 nan 8.230 nan 0.000 0.433 59 E N 0.158 120.366 120.200 0.012 0.000 2.333 59 E HA -0.166 4.178 4.350 -0.010 0.000 0.198 59 E C 1.987 178.604 176.600 0.028 0.000 1.007 59 E CA 0.832 57.252 56.400 0.034 0.000 0.845 59 E CB -0.021 29.691 29.700 0.020 0.000 0.766 59 E HN 0.486 nan 8.360 nan 0.000 0.507 60 A N 0.550 123.376 122.820 0.009 0.000 2.178 60 A HA 0.101 4.415 4.320 -0.010 0.000 0.211 60 A C 0.973 178.558 177.584 0.001 0.000 1.157 60 A CA -0.069 51.973 52.037 0.008 0.000 0.780 60 A CB 0.054 19.058 19.000 0.008 0.000 0.828 60 A HN 0.050 nan 8.150 nan 0.000 0.476 61 L N -0.210 121.013 121.223 0.001 0.000 2.439 61 L HA 0.167 4.501 4.340 -0.010 0.000 0.269 61 L C 0.974 177.867 176.870 0.039 0.000 1.179 61 L CA -0.127 54.716 54.840 0.005 0.000 0.828 61 L CB 0.800 42.864 42.059 0.008 0.000 1.106 61 L HN 0.187 nan 8.230 nan 0.000 0.467 62 K N 0.864 121.273 120.400 0.015 0.000 2.358 62 K HA 0.129 4.444 4.320 -0.010 0.000 0.197 62 K C -0.693 175.912 176.600 0.008 0.000 1.025 62 K CA 0.078 56.370 56.287 0.009 0.000 1.104 62 K CB 0.554 33.048 32.500 -0.009 0.000 0.855 62 K HN 0.582 nan 8.250 nan 0.000 0.531 63 E N -0.574 119.639 120.200 0.023 0.000 2.437 63 E HA 0.257 4.601 4.350 -0.010 0.000 0.280 63 E C -2.979 173.651 176.600 0.050 0.000 1.044 63 E CA -2.329 54.077 56.400 0.011 0.000 0.826 63 E CB 0.201 29.897 29.700 -0.007 0.000 1.358 63 E HN -0.250 nan 8.360 nan 0.000 0.459 64 P HA 0.141 nan 4.420 nan 0.000 0.268 64 P C -0.588 176.774 177.300 0.104 0.000 1.205 64 P CA -0.154 62.923 63.100 -0.039 0.000 0.771 64 P CB 0.347 31.978 31.700 -0.116 0.000 0.858 65 C N 1.906 121.381 119.300 0.291 0.000 3.241 65 C HA 0.468 4.922 4.460 -0.010 0.000 0.312 65 C C 0.042 175.067 174.990 0.058 0.000 1.350 65 C CA -0.670 58.414 59.018 0.109 0.000 1.415 65 C CB 1.877 29.625 27.740 0.012 0.000 1.770 65 C HN 0.532 nan 8.230 nan 0.000 0.466 66 K N 1.532 121.918 120.400 -0.025 0.000 2.267 66 K HA 0.688 5.002 4.320 -0.010 0.000 0.282 66 K C -1.248 175.256 176.600 -0.161 0.000 1.078 66 K CA 0.175 56.418 56.287 -0.073 0.000 0.903 66 K CB -0.046 32.415 32.500 -0.066 0.000 1.111 66 K HN 0.560 nan 8.250 nan 0.000 0.475 67 I N 5.891 126.331 120.570 -0.217 0.000 2.404 67 I HA 0.324 4.489 4.170 -0.010 0.000 0.293 67 I C -0.309 175.572 176.117 -0.392 0.000 0.992 67 I CA -0.816 60.286 61.300 -0.329 0.000 1.149 67 I CB 1.629 39.394 38.000 -0.393 0.000 1.315 67 I HN 0.508 nan 8.210 nan 0.000 0.446 68 I N 7.173 127.480 120.570 -0.438 0.000 2.291 68 I HA 0.316 4.480 4.170 -0.010 0.000 0.290 68 I C -0.574 175.233 176.117 -0.517 0.000 1.050 68 I CA -0.164 60.873 61.300 -0.438 0.000 1.245 68 I CB 0.790 38.563 38.000 -0.378 0.000 1.405 68 I HN 0.389 nan 8.210 nan 0.000 0.478 69 L N 6.659 127.519 121.223 -0.604 0.000 2.319 69 L HA 0.544 4.878 4.340 -0.010 0.000 0.281 69 L C -0.681 175.875 176.870 -0.523 0.000 1.005 69 L CA -0.052 54.397 54.840 -0.651 0.000 0.828 69 L CB 1.482 42.976 42.059 -0.942 0.000 1.227 69 L HN 0.484 nan 8.230 nan 0.000 0.415 70 T N 2.553 116.828 114.554 -0.466 0.000 2.812 70 T HA 0.503 4.847 4.350 -0.010 0.000 0.282 70 T C -0.797 173.875 174.700 -0.046 0.000 0.990 70 T CA -0.441 61.487 62.100 -0.288 0.000 0.960 70 T CB 1.650 70.275 68.868 -0.405 0.000 0.948 70 T HN 0.510 nan 8.240 nan 0.000 0.438 71 S N 0.882 116.654 115.700 0.120 0.000 2.564 71 S HA 0.434 4.898 4.470 -0.010 0.000 0.274 71 S C -0.528 174.289 174.600 0.363 0.000 1.124 71 S CA -0.607 57.764 58.200 0.285 0.000 0.869 71 S CB 1.906 65.366 63.200 0.434 0.000 1.105 71 S HN 0.723 nan 8.310 nan 0.000 0.472 72 D N 1.501 122.090 120.400 0.314 0.000 2.368 72 D HA 0.211 4.846 4.640 -0.010 0.000 0.218 72 D C -0.009 176.446 176.300 0.259 0.000 1.112 72 D CA 0.123 54.286 54.000 0.273 0.000 0.834 72 D CB 0.403 41.332 40.800 0.214 0.000 0.953 72 D HN 0.291 nan 8.370 nan 0.000 0.505 73 S N 0.125 116.008 115.700 0.306 0.000 2.422 73 S HA 0.156 4.620 4.470 -0.010 0.000 0.308 73 S C 1.112 175.810 174.600 0.165 0.000 1.097 73 S CA -0.596 57.754 58.200 0.250 0.000 1.099 73 S CB 1.150 64.526 63.200 0.294 0.000 0.976 73 S HN -0.029 nan 8.310 nan 0.000 0.471 74 Q N 3.326 123.202 119.800 0.127 0.000 2.234 74 Q HA -0.130 4.204 4.340 -0.010 0.000 0.206 74 Q C 1.120 177.169 176.000 0.083 0.000 0.980 74 Q CA 1.536 57.356 55.803 0.028 0.000 0.869 74 Q CB -0.514 28.253 28.738 0.047 0.000 0.912 74 Q HN 0.966 nan 8.270 nan 0.000 0.436 75 Y N 0.604 120.991 120.300 0.146 0.000 2.089 75 Y HA -0.215 4.331 4.550 -0.007 0.000 0.282 75 Y C 2.210 178.335 175.900 0.376 0.000 1.139 75 Y CA 1.355 59.668 58.100 0.355 0.000 1.123 75 Y CB -0.336 38.332 38.460 0.347 0.000 0.980 75 Y HN -0.136 nan 8.280 nan 0.000 0.493 76 V N 1.392 121.464 119.914 0.264 0.000 2.407 76 V HA -0.296 3.818 4.120 -0.010 0.000 0.248 76 V C 2.558 178.539 176.094 -0.189 0.000 1.055 76 V CA 2.218 64.625 62.300 0.179 0.000 1.049 76 V CB -0.795 31.197 31.823 0.281 0.000 0.662 76 V HN 0.398 nan 8.190 nan 0.000 0.455 77 R N 0.010 120.162 120.500 -0.580 0.000 2.083 77 R HA -0.226 4.108 4.340 -0.010 0.000 0.237 77 R C 2.298 177.946 176.300 -1.086 0.000 1.137 77 R CA 2.056 57.253 56.100 -1.505 0.000 0.951 77 R CB -0.228 29.108 30.300 -1.606 0.000 0.851 77 R HN 0.568 nan 8.270 nan 0.000 0.434 78 Q N -0.806 118.411 119.800 -0.972 0.000 2.172 78 Q HA -0.033 4.301 4.340 -0.010 0.000 0.200 78 Q C 2.055 177.122 176.000 -1.555 0.000 0.964 78 Q CA 1.194 56.158 55.803 -1.398 0.000 0.855 78 Q CB -0.020 27.572 28.738 -1.910 0.000 0.918 78 Q HN 0.584 nan 8.270 nan 0.000 0.444 79 G N 1.197 109.375 108.800 -1.038 0.000 2.421 79 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.216 79 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.216 79 G C 1.390 175.954 174.900 -0.561 0.000 1.171 79 G CA 0.479 45.104 45.100 -0.793 0.000 0.775 79 G HN 0.160 nan 8.290 nan 0.000 0.543 80 I N 1.134 121.440 120.570 -0.441 0.000 2.179 80 I HA -0.099 4.065 4.170 -0.010 0.000 0.242 80 I C 2.851 178.739 176.117 -0.383 0.000 1.088 80 I CA 1.196 62.267 61.300 -0.383 0.000 1.357 80 I CB -0.713 36.937 38.000 -0.582 0.000 1.051 80 I HN 0.207 nan 8.210 nan 0.000 0.409 81 M N -1.086 118.221 119.600 -0.489 0.000 2.288 81 M HA -0.076 4.398 4.480 -0.010 0.000 0.266 81 M C 2.004 178.033 176.300 -0.453 0.000 1.072 81 M CA 1.647 56.698 55.300 -0.416 0.000 1.132 81 M CB -1.118 31.227 32.600 -0.425 0.000 1.386 81 M HN 0.390 nan 8.290 nan 0.000 0.432 82 T N -1.746 112.424 114.554 -0.640 0.000 3.467 82 T HA 0.015 4.359 4.350 -0.010 0.000 0.258 82 T C 1.272 175.602 174.700 -0.617 0.000 0.999 82 T CA -0.036 61.715 62.100 -0.581 0.000 1.148 82 T CB -0.243 68.305 68.868 -0.533 0.000 1.186 82 T HN 0.235 nan 8.240 nan 0.000 0.401 83 W N 1.860 122.658 121.300 -0.837 0.000 2.302 83 W HA -0.004 4.649 4.660 -0.011 0.000 0.320 83 W C 2.233 177.833 176.519 -1.533 0.000 1.241 83 W CA 0.453 56.876 57.345 -1.537 0.000 1.264 83 W CB -1.562 26.520 29.460 -2.295 0.000 1.154 83 W HN 0.357 nan 8.180 nan 0.000 0.483 84 I N -0.478 119.619 120.570 -0.788 0.000 2.087 84 I HA -0.415 3.749 4.170 -0.010 0.000 0.240 84 I C 2.557 178.499 176.117 -0.292 0.000 1.054 84 I CA 2.342 63.449 61.300 -0.322 0.000 1.311 84 I CB -0.970 37.032 38.000 0.002 0.000 1.024 84 I HN -0.007 nan 8.210 nan 0.000 0.402 85 H N 0.712 119.601 119.070 -0.301 0.000 2.265 85 H HA -0.182 4.368 4.556 -0.010 0.000 0.295 85 H C 2.156 177.317 175.328 -0.278 0.000 1.084 85 H CA 2.201 58.108 56.048 -0.236 0.000 1.261 85 H CB -0.802 28.843 29.762 -0.195 0.000 1.360 85 H HN 0.325 nan 8.280 nan 0.000 0.487 86 G N 0.108 108.748 108.800 -0.266 0.000 2.631 86 G HA2 -0.328 3.627 3.960 -0.010 0.000 0.219 86 G HA3 -0.328 3.627 3.960 -0.010 0.000 0.219 86 G C 1.327 176.042 174.900 -0.308 0.000 1.214 86 G CA 1.096 46.011 45.100 -0.309 0.000 0.785 86 G HN 0.477 nan 8.290 nan 0.000 0.596 87 W N 0.782 121.837 121.300 -0.409 0.000 2.358 87 W HA 0.074 4.728 4.660 -0.010 0.000 0.303 87 W C 2.601 178.558 176.519 -0.937 0.000 1.208 87 W CA 0.958 57.941 57.345 -0.604 0.000 1.274 87 W CB -0.842 28.197 29.460 -0.701 0.000 1.138 87 W HN 0.224 nan 8.180 nan 0.000 0.515 88 K N 1.013 120.912 120.400 -0.836 0.000 2.032 88 K HA -0.199 4.115 4.320 -0.010 0.000 0.209 88 K C 1.920 178.229 176.600 -0.484 0.000 1.048 88 K CA 2.025 57.779 56.287 -0.888 0.000 0.927 88 K CB -0.363 31.854 32.500 -0.471 0.000 0.712 88 K HN 0.178 nan 8.250 nan 0.000 0.441 89 K N -0.254 119.903 120.400 -0.406 0.000 2.525 89 K HA -0.060 4.254 4.320 -0.010 0.000 0.192 89 K C 0.903 177.385 176.600 -0.197 0.000 1.029 89 K CA 1.036 57.155 56.287 -0.280 0.000 1.029 89 K CB 0.089 32.398 32.500 -0.318 0.000 0.814 89 K HN -0.087 nan 8.250 nan 0.000 0.503 90 N N 0.701 119.276 118.700 -0.208 0.000 2.275 90 N HA 0.121 4.856 4.740 -0.010 0.000 0.236 90 N C 0.022 175.476 175.510 -0.093 0.000 1.154 90 N CA 0.499 53.479 53.050 -0.116 0.000 0.866 90 N CB 0.777 39.227 38.487 -0.061 0.000 1.093 90 N HN 0.420 nan 8.380 nan 0.000 0.515 91 G N 0.325 109.046 108.800 -0.131 0.000 2.225 91 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.267 91 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.267 91 G C -0.053 174.928 174.900 0.136 0.000 1.024 91 G CA 0.292 45.399 45.100 0.012 0.000 0.784 91 G HN 0.550 nan 8.290 nan 0.000 0.507 92 W N -3.227 118.085 121.300 0.019 0.000 4.706 92 W HA -0.170 4.484 4.660 -0.009 0.000 0.366 92 W C 0.900 177.347 176.519 -0.119 0.000 1.382 92 W CA 0.616 57.925 57.345 -0.060 0.000 0.832 92 W CB -2.151 27.282 29.460 -0.045 0.000 2.504 92 W HN 0.449 nan 8.180 nan 0.000 1.403 93 M N 0.292 119.910 119.600 0.031 0.000 2.436 93 M HA 0.452 4.927 4.480 -0.010 0.000 0.331 93 M C 1.145 177.431 176.300 -0.023 0.000 1.135 93 M CA -0.293 55.002 55.300 -0.007 0.000 0.987 93 M CB 1.586 34.192 32.600 0.010 0.000 1.687 93 M HN 0.071 nan 8.290 nan 0.000 0.445 94 T N -1.754 112.773 114.554 -0.045 0.000 2.793 94 T HA 0.223 4.568 4.350 -0.010 0.000 0.299 94 T C 1.266 175.977 174.700 0.018 0.000 1.038 94 T CA -0.157 61.948 62.100 0.009 0.000 0.948 94 T CB 0.433 69.285 68.868 -0.026 0.000 1.231 94 T HN 0.748 nan 8.240 nan 0.000 0.538 95 S N 0.871 116.584 115.700 0.021 0.000 2.440 95 S HA -0.144 4.321 4.470 -0.010 0.000 0.238 95 S C 1.314 175.913 174.600 -0.002 0.000 1.010 95 S CA 0.867 59.071 58.200 0.008 0.000 0.972 95 S CB -0.777 62.426 63.200 0.004 0.000 0.774 95 S HN 0.770 nan 8.310 nan 0.000 0.501 96 N N 1.276 119.972 118.700 -0.006 0.000 2.322 96 N HA 0.220 4.954 4.740 -0.010 0.000 0.194 96 N C 1.365 176.869 175.510 -0.009 0.000 1.126 96 N CA 0.691 53.736 53.050 -0.009 0.000 0.845 96 N CB 0.284 38.764 38.487 -0.013 0.000 0.976 96 N HN 0.631 nan 8.380 nan 0.000 0.475 97 G N 0.661 109.456 108.800 -0.008 0.000 2.267 97 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.257 97 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.257 97 G C 0.339 175.233 174.900 -0.010 0.000 0.998 97 G CA 0.673 45.770 45.100 -0.006 0.000 0.620 97 G HN 0.372 nan 8.290 nan 0.000 0.529 98 T N 4.121 118.664 114.554 -0.018 0.000 2.933 98 T HA 0.417 4.761 4.350 -0.010 0.000 0.306 98 T C -1.863 172.817 174.700 -0.034 0.000 1.045 98 T CA 0.211 62.295 62.100 -0.027 0.000 1.143 98 T CB 1.196 70.043 68.868 -0.034 0.000 1.003 98 T HN 0.301 nan 8.240 nan 0.000 0.540 99 P HA 0.132 nan 4.420 nan 0.000 0.268 99 P C -0.156 177.093 177.300 -0.086 0.000 1.205 99 P CA -0.491 62.590 63.100 -0.031 0.000 0.771 99 P CB 0.251 31.939 31.700 -0.019 0.000 0.858 100 V N 3.390 123.212 119.914 -0.153 0.000 2.584 100 V HA -0.137 3.977 4.120 -0.010 0.000 0.303 100 V C 1.265 177.274 176.094 -0.142 0.000 1.035 100 V CA 0.398 62.516 62.300 -0.302 0.000 1.172 100 V CB -0.850 30.567 31.823 -0.677 0.000 0.896 100 V HN 0.542 nan 8.190 nan 0.000 0.486 101 K N 6.137 126.477 120.400 -0.100 0.000 2.453 101 K HA -0.019 4.295 4.320 -0.010 0.000 0.280 101 K C 0.862 177.529 176.600 0.111 0.000 1.045 101 K CA 0.579 56.867 56.287 0.002 0.000 1.059 101 K CB -0.190 32.322 32.500 0.021 0.000 0.901 101 K HN 0.795 nan 8.250 nan 0.000 0.475 102 N N 1.783 120.535 118.700 0.086 0.000 2.901 102 N HA -0.219 4.515 4.740 -0.010 0.000 0.248 102 N C 0.787 176.365 175.510 0.113 0.000 1.044 102 N CA 0.834 53.944 53.050 0.099 0.000 0.847 102 N CB -1.663 36.919 38.487 0.158 0.000 1.127 102 N HN 0.389 nan 8.380 nan 0.000 0.562 103 V N 2.000 121.964 119.914 0.083 0.000 2.317 103 V HA -0.346 3.768 4.120 -0.010 0.000 0.251 103 V C 2.413 178.432 176.094 -0.124 0.000 1.065 103 V CA 3.066 65.363 62.300 -0.005 0.000 1.049 103 V CB -0.263 31.517 31.823 -0.072 0.000 0.651 103 V HN 0.556 nan 8.190 nan 0.000 0.450 104 D N -0.427 119.909 120.400 -0.107 0.000 2.133 104 D HA -0.278 4.356 4.640 -0.010 0.000 0.192 104 D C 1.969 178.194 176.300 -0.126 0.000 1.001 104 D CA 2.487 56.416 54.000 -0.118 0.000 0.844 104 D CB -0.711 40.038 40.800 -0.084 0.000 0.944 104 D HN 0.530 nan 8.370 nan 0.000 0.447 105 L N -1.662 119.477 121.223 -0.139 0.000 2.131 105 L HA 0.011 4.345 4.340 -0.010 0.000 0.206 105 L C 2.756 179.518 176.870 -0.182 0.000 1.087 105 L CA 0.758 55.482 54.840 -0.194 0.000 0.767 105 L CB -0.575 41.321 42.059 -0.272 0.000 0.917 105 L HN 0.067 nan 8.230 nan 0.000 0.441 106 W N 0.726 122.011 121.300 -0.025 0.000 2.388 106 W HA -0.138 4.518 4.660 -0.007 0.000 0.294 106 W C 2.583 179.041 176.519 -0.101 0.000 1.212 106 W CA 0.618 57.995 57.345 0.053 0.000 1.271 106 W CB -0.047 29.572 29.460 0.265 0.000 1.126 106 W HN -0.035 nan 8.180 nan 0.000 0.535 107 K N 0.228 120.503 120.400 -0.208 0.000 2.155 107 K HA -0.080 4.234 4.320 -0.010 0.000 0.203 107 K C 1.976 178.527 176.600 -0.083 0.000 1.052 107 K CA 1.092 57.178 56.287 -0.335 0.000 0.948 107 K CB -0.102 32.049 32.500 -0.581 0.000 0.728 107 K HN 0.029 nan 8.250 nan 0.000 0.448 108 R N 0.204 120.670 120.500 -0.057 0.000 2.081 108 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 108 R C 2.208 178.547 176.300 0.066 0.000 1.131 108 R CA 1.252 57.349 56.100 -0.005 0.000 0.960 108 R CB -0.462 29.819 30.300 -0.032 0.000 0.856 108 R HN 0.100 nan 8.270 nan 0.000 0.436 109 L N 1.446 122.734 121.223 0.108 0.000 1.994 109 L HA -0.189 4.145 4.340 -0.010 0.000 0.208 109 L C 1.720 178.760 176.870 0.284 0.000 1.071 109 L CA 2.127 57.094 54.840 0.212 0.000 0.745 109 L CB -0.728 41.484 42.059 0.255 0.000 0.892 109 L HN 0.086 nan 8.230 nan 0.000 0.431 110 D N -0.954 119.642 120.400 0.326 0.000 2.158 110 D HA -0.265 4.369 4.640 -0.010 0.000 0.197 110 D C 2.149 178.592 176.300 0.239 0.000 0.995 110 D CA 1.385 55.587 54.000 0.337 0.000 0.846 110 D CB 0.053 41.126 40.800 0.455 0.000 0.941 110 D HN 0.187 nan 8.370 nan 0.000 0.456 111 K N 0.092 120.595 120.400 0.172 0.000 2.001 111 K HA 0.099 4.413 4.320 -0.010 0.000 0.208 111 K C 1.936 178.610 176.600 0.123 0.000 1.048 111 K CA 1.423 57.782 56.287 0.121 0.000 0.932 111 K CB -0.742 31.799 32.500 0.069 0.000 0.715 111 K HN 0.124 nan 8.250 nan 0.000 0.437 112 A N 0.429 123.331 122.820 0.137 0.000 1.978 112 A HA -0.116 4.198 4.320 -0.010 0.000 0.220 112 A C 2.278 179.999 177.584 0.229 0.000 1.170 112 A CA 2.113 54.248 52.037 0.164 0.000 0.636 112 A CB -0.928 18.162 19.000 0.150 0.000 0.810 112 A HN 0.403 nan 8.150 nan 0.000 0.448 113 A N -1.259 121.707 122.820 0.244 0.000 1.930 113 A HA -0.118 4.197 4.320 -0.010 0.000 0.217 113 A C 1.968 179.676 177.584 0.206 0.000 1.175 113 A CA 1.459 53.664 52.037 0.279 0.000 0.627 113 A CB -0.392 18.833 19.000 0.375 0.000 0.815 113 A HN 0.438 nan 8.150 nan 0.000 0.443 114 Q N -0.023 119.868 119.800 0.152 0.000 2.368 114 Q HA -0.084 4.251 4.340 -0.010 0.000 0.210 114 Q C 1.746 177.745 176.000 -0.003 0.000 0.982 114 Q CA 1.004 56.857 55.803 0.084 0.000 0.884 114 Q CB -0.551 28.234 28.738 0.077 0.000 0.933 114 Q HN 0.749 nan 8.270 nan 0.000 0.460 115 L N -1.008 120.161 121.223 -0.090 0.000 2.509 115 L HA 0.040 4.375 4.340 -0.010 0.000 0.222 115 L C 0.079 176.636 176.870 -0.522 0.000 1.123 115 L CA 0.283 54.908 54.840 -0.358 0.000 0.856 115 L CB -0.010 41.717 42.059 -0.555 0.000 0.985 115 L HN 0.174 nan 8.230 nan 0.000 0.456 116 H N -1.627 117.443 119.070 -0.001 0.000 2.821 116 H HA 0.281 4.832 4.556 -0.009 0.000 0.373 116 H C -0.667 174.642 175.328 -0.032 0.000 1.165 116 H CA -0.642 55.386 56.048 -0.034 0.000 1.154 116 H CB 1.423 31.146 29.762 -0.066 0.000 1.765 116 H HN -0.114 nan 8.280 nan 0.000 0.549 117 Q N 2.270 122.114 119.800 0.073 0.000 2.452 117 Q HA 0.239 4.573 4.340 -0.010 0.000 0.230 117 Q C -0.725 175.241 176.000 -0.056 0.000 1.180 117 Q CA -0.214 55.595 55.803 0.011 0.000 0.914 117 Q CB 0.067 28.799 28.738 -0.010 0.000 1.408 117 Q HN 0.434 nan 8.270 nan 0.000 0.520 118 I N 2.182 122.709 120.570 -0.072 0.000 2.331 118 I HA 0.162 4.326 4.170 -0.010 0.000 0.292 118 I C -0.046 175.925 176.117 -0.244 0.000 0.998 118 I CA -0.549 60.591 61.300 -0.268 0.000 1.267 118 I CB 1.117 38.860 38.000 -0.427 0.000 1.386 118 I HN 0.378 nan 8.210 nan 0.000 0.476 119 D N 6.879 127.077 120.400 -0.337 0.000 2.414 119 D HA 0.222 4.857 4.640 -0.010 0.000 0.232 119 D C -1.338 174.739 176.300 -0.373 0.000 1.070 119 D CA -0.398 53.468 54.000 -0.223 0.000 0.839 119 D CB 0.691 41.389 40.800 -0.170 0.000 1.079 119 D HN 0.215 nan 8.370 nan 0.000 0.521 120 W N 4.634 125.745 121.300 -0.315 0.000 2.335 120 W HA 0.368 5.021 4.660 -0.011 0.000 0.306 120 W C 0.683 176.713 176.519 -0.815 0.000 1.216 120 W CA -0.788 56.178 57.345 -0.631 0.000 1.237 120 W CB 0.897 29.921 29.460 -0.727 0.000 1.243 120 W HN -0.025 nan 8.180 nan 0.000 0.493 121 R N 2.982 123.150 120.500 -0.554 0.000 2.294 121 R HA 0.307 4.642 4.340 -0.010 0.000 0.319 121 R C -1.275 174.772 176.300 -0.422 0.000 0.984 121 R CA -0.978 54.874 56.100 -0.412 0.000 0.861 121 R CB 0.626 30.816 30.300 -0.183 0.000 1.104 121 R HN 0.563 nan 8.270 nan 0.000 0.451 122 W N 3.317 124.705 121.300 0.146 0.000 2.329 122 W HA 0.391 5.044 4.660 -0.011 0.000 0.312 122 W C 0.471 177.067 176.519 0.128 0.000 1.054 122 W CA -1.027 56.397 57.345 0.130 0.000 1.245 122 W CB 1.368 30.877 29.460 0.081 0.000 1.255 122 W HN 0.249 nan 8.180 nan 0.000 0.436 123 V N 0.763 120.898 119.914 0.367 0.000 2.837 123 V HA 0.537 4.652 4.120 -0.010 0.000 0.310 123 V C 0.348 176.569 176.094 0.211 0.000 1.059 123 V CA -1.419 61.047 62.300 0.276 0.000 1.004 123 V CB 0.869 32.875 31.823 0.306 0.000 1.045 123 V HN 0.375 nan 8.190 nan 0.000 0.465 129 H N 0.166 119.257 119.070 0.036 0.000 3.787 129 H HA 0.416 4.965 4.556 -0.010 0.000 0.262 129 H C 1.622 176.917 175.328 -0.054 0.000 1.181 129 H CA 0.858 56.925 56.048 0.031 0.000 1.159 129 H CB 1.237 31.069 29.762 0.116 0.000 1.563 129 H HN 1.185 nan 8.280 nan 0.000 0.699 130 A N 0.597 123.461 122.820 0.074 0.000 3.384 130 A HA -0.244 4.071 4.320 -0.010 0.000 0.260 130 A C 1.246 178.744 177.584 -0.144 0.000 1.168 130 A CA 1.828 53.848 52.037 -0.028 0.000 1.253 130 A CB -1.538 17.445 19.000 -0.029 0.000 1.122 130 A HN 0.421 nan 8.150 nan 0.000 0.934 131 E N -1.614 118.418 120.200 -0.279 0.000 2.467 131 E HA 0.202 4.546 4.350 -0.010 0.000 0.213 131 E C 1.356 177.827 176.600 -0.215 0.000 0.823 131 E CA 0.629 56.736 56.400 -0.489 0.000 1.233 131 E CB -0.012 28.849 29.700 -1.397 0.000 1.233 131 E HN 0.661 nan 8.360 nan 0.000 0.585 132 N N 0.684 119.345 118.700 -0.064 0.000 2.171 132 N HA -0.136 4.598 4.740 -0.010 0.000 0.184 132 N C 1.508 177.093 175.510 0.125 0.000 1.021 132 N CA 1.022 54.146 53.050 0.123 0.000 0.854 132 N CB 0.106 38.723 38.487 0.216 0.000 0.994 132 N HN -0.042 nan 8.380 nan 0.000 0.426 133 E N 1.186 121.440 120.200 0.090 0.000 2.051 133 E HA -0.153 4.192 4.350 -0.010 0.000 0.192 133 E C 1.850 178.513 176.600 0.106 0.000 0.991 133 E CA 1.049 57.511 56.400 0.103 0.000 0.799 133 E CB -0.093 29.645 29.700 0.063 0.000 0.748 133 E HN 0.053 nan 8.360 nan 0.000 0.449 134 R N -0.208 120.316 120.500 0.041 0.000 2.133 134 R HA -0.141 4.193 4.340 -0.010 0.000 0.247 134 R C 2.322 178.650 176.300 0.046 0.000 1.151 134 R CA 1.873 57.986 56.100 0.023 0.000 0.971 134 R CB -1.126 29.160 30.300 -0.025 0.000 0.866 134 R HN 0.341 nan 8.270 nan 0.000 0.447 135 C N -1.109 118.239 119.300 0.080 0.000 2.446 135 C HA -0.047 4.407 4.460 -0.010 0.000 0.277 135 C C 2.524 177.582 174.990 0.113 0.000 1.275 135 C CA 1.103 60.186 59.018 0.109 0.000 1.727 135 C CB -1.164 26.673 27.740 0.161 0.000 2.010 135 C HN 0.702 nan 8.230 nan 0.000 0.486 136 H N 1.017 120.125 119.070 0.064 0.000 2.387 136 H HA -0.134 4.419 4.556 -0.006 0.000 0.299 136 H C 2.163 177.513 175.328 0.036 0.000 1.090 136 H CA 1.919 58.002 56.048 0.059 0.000 1.332 136 H CB -0.235 29.564 29.762 0.061 0.000 1.386 136 H HN 0.557 nan 8.280 nan 0.000 0.516 137 Q N 0.165 119.918 119.800 -0.078 0.000 2.061 137 Q HA -0.140 4.194 4.340 -0.010 0.000 0.204 137 Q C 2.523 178.450 176.000 -0.122 0.000 0.984 137 Q CA 1.819 57.554 55.803 -0.112 0.000 0.846 137 Q CB -0.143 28.584 28.738 -0.019 0.000 0.902 137 Q HN 0.471 nan 8.270 nan 0.000 0.421 138 L N 0.310 121.491 121.223 -0.071 0.000 2.012 138 L HA -0.223 4.111 4.340 -0.010 0.000 0.210 138 L C 2.560 179.365 176.870 -0.108 0.000 1.073 138 L CA 1.116 55.913 54.840 -0.072 0.000 0.748 138 L CB -0.635 41.406 42.059 -0.031 0.000 0.891 138 L HN 0.255 nan 8.230 nan 0.000 0.431 139 A N -0.492 122.270 122.820 -0.095 0.000 1.873 139 A HA -0.168 4.146 4.320 -0.010 0.000 0.215 139 A C 2.419 179.928 177.584 -0.125 0.000 1.186 139 A CA 1.186 53.170 52.037 -0.087 0.000 0.616 139 A CB -0.427 18.572 19.000 -0.001 0.000 0.823 139 A HN 0.212 nan 8.150 nan 0.000 0.442 140 R N -0.421 119.953 120.500 -0.210 0.000 2.091 140 R HA -0.114 4.220 4.340 -0.010 0.000 0.238 140 R C 2.427 178.653 176.300 -0.124 0.000 1.136 140 R CA 1.458 57.442 56.100 -0.194 0.000 0.959 140 R CB -0.934 29.175 30.300 -0.318 0.000 0.856 140 R HN 0.532 nan 8.270 nan 0.000 0.437 141 A N 0.702 123.449 122.820 -0.121 0.000 1.933 141 A HA -0.063 4.252 4.320 -0.010 0.000 0.218 141 A C 2.330 179.857 177.584 -0.095 0.000 1.175 141 A CA 1.760 53.742 52.037 -0.093 0.000 0.628 141 A CB -0.439 18.510 19.000 -0.084 0.000 0.814 141 A HN 0.370 nan 8.150 nan 0.000 0.444 142 A N -0.266 122.483 122.820 -0.119 0.000 1.897 142 A HA 0.278 4.592 4.320 -0.010 0.000 0.215 142 A C 2.459 179.979 177.584 -0.106 0.000 1.181 142 A CA 1.690 53.643 52.037 -0.139 0.000 0.620 142 A CB -0.927 17.949 19.000 -0.208 0.000 0.821 142 A HN 1.021 nan 8.150 nan 0.000 0.443 143 A N -0.410 122.362 122.820 -0.079 0.000 2.019 143 A HA -0.130 4.184 4.320 -0.010 0.000 0.219 143 A C 1.797 179.357 177.584 -0.040 0.000 1.164 143 A CA 1.692 53.705 52.037 -0.040 0.000 0.644 143 A CB -0.346 18.640 19.000 -0.023 0.000 0.805 143 A HN 0.607 nan 8.150 nan 0.000 0.449 144 E N -0.981 119.188 120.200 -0.051 0.000 2.474 144 E HA 0.284 4.628 4.350 -0.010 0.000 0.195 144 E C 1.047 177.622 176.600 -0.042 0.000 1.039 144 E CA 0.309 56.685 56.400 -0.041 0.000 0.881 144 E CB 0.198 29.874 29.700 -0.040 0.000 0.970 144 E HN 0.520 nan 8.360 nan 0.000 0.486 145 A N 1.705 124.492 122.820 -0.054 0.000 2.579 145 A HA 0.058 4.372 4.320 -0.010 0.000 0.273 145 A C -0.251 177.304 177.584 -0.049 0.000 1.363 145 A CA -0.405 51.600 52.037 -0.054 0.000 0.953 145 A CB -0.416 18.544 19.000 -0.067 0.000 1.034 145 A HN 0.184 nan 8.150 nan 0.000 0.536 146 N N 0.581 119.258 118.700 -0.039 0.000 2.650 146 N HA -0.114 4.620 4.740 -0.010 0.000 0.272 146 N C -2.454 173.031 175.510 -0.041 0.000 1.058 146 N CA 1.120 54.151 53.050 -0.032 0.000 0.765 146 N CB -1.260 37.212 38.487 -0.025 0.000 0.902 146 N HN 0.537 nan 8.380 nan 0.000 0.551 147 P HA 0.106 nan 4.420 nan 0.000 0.271 147 P C 0.874 178.150 177.300 -0.040 0.000 1.218 147 P CA 0.001 63.058 63.100 -0.072 0.000 0.780 147 P CB 0.906 32.549 31.700 -0.094 0.000 0.901 148 T N -1.974 112.552 114.554 -0.047 0.000 2.978 148 T HA 0.014 4.359 4.350 -0.010 0.000 0.248 148 T C 0.882 175.578 174.700 -0.007 0.000 1.018 148 T CA -0.098 61.992 62.100 -0.017 0.000 1.026 148 T CB -0.466 68.391 68.868 -0.017 0.000 1.032 148 T HN 0.503 nan 8.240 nan 0.000 0.485 149 Q N 1.461 121.227 119.800 -0.057 0.000 2.431 149 Q HA 0.041 4.376 4.340 -0.010 0.000 0.349 149 Q C -0.645 175.407 176.000 0.087 0.000 1.119 149 Q CA 0.297 56.070 55.803 -0.050 0.000 1.065 149 Q CB 0.104 28.702 28.738 -0.234 0.000 1.149 149 Q HN 0.561 nan 8.270 nan 0.000 0.403 150 I N 3.443 124.101 120.570 0.147 0.000 2.395 150 I HA 0.044 4.208 4.170 -0.010 0.000 0.289 150 I C 0.102 176.438 176.117 0.366 0.000 1.023 150 I CA -0.451 60.984 61.300 0.225 0.000 1.350 150 I CB 0.990 39.072 38.000 0.136 0.000 1.409 150 I HN 0.695 nan 8.210 nan 0.000 0.507 151 D N 4.991 125.580 120.400 0.316 0.000 2.383 151 D HA 0.004 4.638 4.640 -0.010 0.000 0.245 151 D C 1.377 177.749 176.300 0.120 0.000 1.263 151 D CA -0.054 54.006 54.000 0.100 0.000 0.936 151 D CB 0.861 41.565 40.800 -0.161 0.000 1.053 151 D HN 0.666 nan 8.370 nan 0.000 0.507 152 T N 0.019 114.633 114.554 0.100 0.000 2.821 152 T HA -0.047 4.298 4.350 -0.010 0.000 0.267 152 T C 1.871 176.593 174.700 0.036 0.000 1.046 152 T CA 0.775 62.917 62.100 0.070 0.000 1.139 152 T CB -0.193 68.708 68.868 0.054 0.000 0.871 152 T HN 0.302 nan 8.240 nan 0.000 0.454 153 G N -0.340 108.472 108.800 0.021 0.000 2.744 153 G HA2 0.147 4.101 3.960 -0.010 0.000 0.211 153 G HA3 0.147 4.101 3.960 -0.010 0.000 0.211 153 G C 0.361 175.271 174.900 0.017 0.000 1.143 153 G CA -0.203 44.895 45.100 -0.004 0.000 0.788 153 G HN 0.607 nan 8.290 nan 0.000 0.534 154 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 154 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 154 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 154 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758