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 3jwn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSTITIRGY VRDNGcSVAA ESTNFTVDLM ENAAKQFNNI GATTPVVPFR DATA SEQUENCE ILLSPcGNAV SAVKVGFTGV ADSHNANLLA LENTVSAAAG LGIQLLNEQQ DATA SEQUENCE NQIPLNAPSS ALSWTTLTPG KPNTLNFYAR LMATQVPVTA GHINATATFT DATA SEQUENCE LEYQ 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N -0.228 120.170 120.400 -0.003 0.000 3.163 2 D HA 0.387 5.027 4.640 0.000 0.000 0.284 2 D C 0.292 176.590 176.300 -0.004 0.000 1.368 2 D CA 0.163 54.161 54.000 -0.004 0.000 0.895 2 D CB -0.434 40.364 40.800 -0.004 0.000 1.061 2 D HN 0.183 nan 8.370 nan 0.000 0.496 3 S N -0.765 114.933 115.700 -0.004 0.000 3.614 3 S HA -0.166 4.304 4.470 0.000 0.000 0.360 3 S C 0.198 174.795 174.600 -0.005 0.000 1.023 3 S CA 0.800 58.997 58.200 -0.004 0.000 1.114 3 S CB -1.991 61.207 63.200 -0.004 0.000 0.907 3 S HN 0.623 nan 8.310 nan 0.000 0.470 4 T N 1.768 116.319 114.554 -0.006 0.000 2.856 4 T HA 0.554 4.904 4.350 0.000 0.000 0.292 4 T C 0.460 175.156 174.700 -0.008 0.000 0.980 4 T CA -0.205 61.891 62.100 -0.007 0.000 1.091 4 T CB 0.806 69.669 68.868 -0.008 0.000 0.936 4 T HN 0.314 nan 8.240 nan 0.000 0.503 5 I N 3.398 123.963 120.570 -0.009 0.000 2.359 5 I HA 0.210 4.380 4.170 0.000 0.000 0.284 5 I C 0.335 176.444 176.117 -0.013 0.000 1.018 5 I CA -0.604 60.690 61.300 -0.010 0.000 1.173 5 I CB 1.177 39.171 38.000 -0.009 0.000 1.326 5 I HN 0.565 nan 8.210 nan 0.000 0.462 6 T N 7.129 121.674 114.554 -0.014 0.000 2.856 6 T HA 0.568 4.918 4.350 0.000 0.000 0.292 6 T C 0.003 174.689 174.700 -0.023 0.000 0.980 6 T CA -0.180 61.908 62.100 -0.019 0.000 1.091 6 T CB 1.201 70.058 68.868 -0.019 0.000 0.936 6 T HN 0.288 nan 8.240 nan 0.000 0.503 7 I N 3.837 124.388 120.570 -0.031 0.000 2.436 7 I HA 0.540 4.710 4.170 0.000 0.000 0.289 7 I C 0.037 176.120 176.117 -0.058 0.000 1.010 7 I CA -1.014 60.264 61.300 -0.037 0.000 1.098 7 I CB 1.696 39.676 38.000 -0.033 0.000 1.266 7 I HN 0.644 nan 8.210 nan 0.000 0.434 8 R N 4.311 124.771 120.500 -0.066 0.000 2.836 8 R HA 0.997 5.337 4.340 0.000 0.000 0.269 8 R C -0.481 175.746 176.300 -0.122 0.000 1.010 8 R CA -0.956 55.075 56.100 -0.115 0.000 0.930 8 R CB 2.203 32.437 30.300 -0.110 0.000 1.218 8 R HN 0.729 nan 8.270 nan 0.000 0.473 9 G N -0.301 108.357 108.800 -0.238 0.000 2.323 9 G HA2 0.318 4.278 3.960 0.000 0.000 0.291 9 G HA3 0.318 4.278 3.960 0.000 0.000 0.291 9 G C -2.107 172.541 174.900 -0.420 0.000 1.278 9 G CA -0.805 44.189 45.100 -0.177 0.000 0.860 9 G HN 0.399 nan 8.290 nan 0.000 0.504 10 Y N -1.723 118.572 120.300 -0.009 0.000 2.562 10 Y HA 0.615 5.166 4.550 0.000 0.000 0.345 10 Y C -0.241 175.652 175.900 -0.011 0.000 1.045 10 Y CA -0.850 57.244 58.100 -0.011 0.000 1.028 10 Y CB 2.756 41.208 38.460 -0.013 0.000 1.297 10 Y HN 0.392 nan 8.280 nan 0.000 0.463 11 V N 3.922 123.929 119.914 0.156 0.000 2.350 11 V HA 0.575 4.695 4.120 0.000 0.000 0.285 11 V C -0.593 175.552 176.094 0.085 0.000 1.014 11 V CA -0.826 61.527 62.300 0.089 0.000 0.831 11 V CB 1.212 33.063 31.823 0.046 0.000 1.000 11 V HN 0.677 nan 8.190 nan 0.000 0.433 12 R N 2.524 123.055 120.500 0.051 0.000 2.740 12 R HA 0.521 4.861 4.340 0.000 0.000 0.282 12 R C -1.281 175.016 176.300 -0.005 0.000 0.969 12 R CA -1.039 55.069 56.100 0.013 0.000 0.918 12 R CB 2.082 32.367 30.300 -0.025 0.000 1.175 12 R HN 0.563 nan 8.270 nan 0.000 0.464 13 D N 1.208 121.600 120.400 -0.013 0.000 2.417 13 D HA 0.039 4.679 4.640 0.000 0.000 0.250 13 D C -0.190 176.085 176.300 -0.043 0.000 1.166 13 D CA 0.542 54.531 54.000 -0.019 0.000 0.881 13 D CB 0.567 41.359 40.800 -0.014 0.000 1.164 13 D HN 0.257 nan 8.370 nan 0.000 0.467 14 N N 0.301 118.977 118.700 -0.040 0.000 2.413 14 N HA 0.547 5.287 4.740 0.000 0.000 0.266 14 N C 0.678 176.129 175.510 -0.097 0.000 1.238 14 N CA -0.478 52.531 53.050 -0.067 0.000 0.972 14 N CB 0.946 39.410 38.487 -0.038 0.000 1.210 14 N HN 0.365 nan 8.380 nan 0.000 0.547 15 G N -0.695 108.002 108.800 -0.171 0.000 2.783 15 G HA2 0.281 4.241 3.960 0.000 0.000 0.182 15 G HA3 0.281 4.241 3.960 0.000 0.000 0.182 15 G C -0.817 174.103 174.900 0.033 0.000 1.516 15 G CA -0.155 44.803 45.100 -0.237 0.000 1.079 15 G HN 0.619 nan 8.290 nan 0.000 0.573 16 c N -1.370 117.344 118.600 0.191 0.000 2.614 16 c HA 0.718 5.289 4.570 0.000 0.000 0.320 16 c C 0.543 174.730 174.090 0.161 0.000 1.200 16 c CA -0.583 55.864 56.329 0.198 0.000 1.700 16 c CB 1.401 44.065 42.510 0.257 0.000 2.275 16 c HN 0.596 nan 8.230 nan 0.000 0.492 17 S N 1.149 116.912 115.700 0.106 0.000 2.489 17 S HA 0.588 5.058 4.470 0.000 0.000 0.277 17 S C -0.638 174.020 174.600 0.097 0.000 1.230 17 S CA -0.275 57.978 58.200 0.088 0.000 1.053 17 S CB 0.231 63.465 63.200 0.057 0.000 0.955 17 S HN 0.516 nan 8.310 nan 0.000 0.488 18 V N 4.185 124.162 119.914 0.105 0.000 2.459 18 V HA 0.824 4.944 4.120 0.000 0.000 0.295 18 V C 0.077 176.217 176.094 0.076 0.000 1.029 18 V CA -0.656 61.708 62.300 0.107 0.000 0.874 18 V CB 1.234 33.149 31.823 0.153 0.000 0.985 18 V HN 1.001 nan 8.190 nan 0.000 0.438 19 A N 3.925 126.777 122.820 0.053 0.000 2.385 19 A HA 0.879 5.199 4.320 0.000 0.000 0.290 19 A C -0.250 177.346 177.584 0.020 0.000 1.094 19 A CA -0.319 51.740 52.037 0.036 0.000 0.729 19 A CB 1.323 20.341 19.000 0.029 0.000 1.194 19 A HN 1.256 nan 8.150 nan 0.000 0.442 20 A N 2.092 124.922 122.820 0.017 0.000 2.276 20 A HA 0.619 4.939 4.320 0.000 0.000 0.316 20 A C 0.112 177.712 177.584 0.027 0.000 1.229 20 A CA -0.424 51.619 52.037 0.010 0.000 0.851 20 A CB 0.338 19.330 19.000 -0.013 0.000 1.165 20 A HN 0.841 nan 8.150 nan 0.000 0.513 21 E N 2.289 122.530 120.200 0.068 0.000 2.316 21 E HA 0.266 4.616 4.350 0.000 0.000 0.275 21 E C 0.060 176.657 176.600 -0.004 0.000 1.029 21 E CA -0.166 56.266 56.400 0.053 0.000 0.871 21 E CB 0.532 30.291 29.700 0.098 0.000 1.022 21 E HN 0.687 nan 8.360 nan 0.000 0.418 22 S N 3.156 118.827 115.700 -0.047 0.000 2.499 22 S HA 0.197 4.667 4.470 0.000 0.000 0.275 22 S C 0.019 174.530 174.600 -0.149 0.000 1.257 22 S CA -0.865 57.266 58.200 -0.114 0.000 1.050 22 S CB 1.369 64.524 63.200 -0.075 0.000 0.937 22 S HN 0.410 nan 8.310 nan 0.000 0.490 23 T N 3.972 118.362 114.554 -0.273 0.000 2.913 23 T HA 0.312 4.663 4.350 0.000 0.000 0.297 23 T C 0.072 174.534 174.700 -0.397 0.000 1.029 23 T CA -0.455 61.444 62.100 -0.333 0.000 1.104 23 T CB 0.342 68.921 68.868 -0.480 0.000 0.964 23 T HN 0.727 nan 8.240 nan 0.000 0.532 24 N N 0.899 119.341 118.700 -0.431 0.000 2.269 24 N HA 0.495 5.235 4.740 0.000 0.000 0.304 24 N C -1.655 173.546 175.510 -0.515 0.000 1.072 24 N CA -0.717 52.125 53.050 -0.348 0.000 0.802 24 N CB 0.998 39.400 38.487 -0.142 0.000 1.348 24 N HN 0.432 nan 8.380 nan 0.000 0.484 25 F N 0.012 119.974 119.950 0.020 0.000 2.546 25 F HA 0.409 4.936 4.527 0.000 0.000 0.320 25 F C 1.470 177.279 175.800 0.014 0.000 1.076 25 F CA -0.598 57.414 58.000 0.020 0.000 0.928 25 F CB 2.459 41.469 39.000 0.017 0.000 1.189 25 F HN 0.462 nan 8.300 nan 0.000 0.465 26 T N -0.111 114.565 114.554 0.204 0.000 3.449 26 T HA 0.048 4.398 4.350 0.000 0.000 0.268 26 T C 1.436 176.181 174.700 0.075 0.000 0.996 26 T CA 1.061 63.224 62.100 0.104 0.000 1.125 26 T CB -0.395 68.511 68.868 0.065 0.000 1.172 26 T HN 0.595 nan 8.240 nan 0.000 0.430 27 V N 1.892 121.855 119.914 0.080 0.000 0.548 27 V HA -0.388 3.733 4.120 0.000 0.000 0.092 27 V C 0.361 176.467 176.094 0.019 0.000 2.080 27 V CA 3.553 65.882 62.300 0.048 0.000 3.502 27 V CB -1.317 30.527 31.823 0.035 0.000 0.794 27 V HN 1.032 nan 8.190 nan 0.000 0.827 28 D N -0.699 119.705 120.400 0.007 0.000 2.739 28 D HA -0.214 4.426 4.640 0.000 0.000 0.240 28 D C 0.395 176.686 176.300 -0.015 0.000 1.114 28 D CA 1.387 55.382 54.000 -0.007 0.000 0.695 28 D CB -1.645 39.154 40.800 -0.001 0.000 1.078 28 D HN 2.115 nan 8.370 nan 0.000 0.434 29 L N -3.666 117.543 121.223 -0.024 0.000 3.941 29 L HA -0.340 4.001 4.340 0.000 0.000 0.455 29 L C 1.297 178.156 176.870 -0.018 0.000 1.179 29 L CA 0.805 55.628 54.840 -0.027 0.000 0.782 29 L CB -1.667 40.372 42.059 -0.033 0.000 1.679 29 L HN 0.183 nan 8.230 nan 0.000 0.871 30 M N -0.318 119.275 119.600 -0.012 0.000 2.113 30 M HA -0.015 4.465 4.480 0.000 0.000 0.252 30 M C 2.253 178.546 176.300 -0.012 0.000 1.122 30 M CA 1.569 56.863 55.300 -0.010 0.000 1.119 30 M CB -0.519 32.079 32.600 -0.004 0.000 1.235 30 M HN 0.491 nan 8.290 nan 0.000 0.432 31 E N 0.917 121.110 120.200 -0.012 0.000 2.033 31 E HA -0.221 4.129 4.350 0.000 0.000 0.199 31 E C 1.562 178.157 176.600 -0.009 0.000 1.011 31 E CA 1.846 58.239 56.400 -0.012 0.000 0.815 31 E CB -0.880 28.815 29.700 -0.009 0.000 0.755 31 E HN 0.558 nan 8.360 nan 0.000 0.451 32 N N 1.013 119.705 118.700 -0.014 0.000 2.161 32 N HA -0.301 4.439 4.740 0.000 0.000 0.199 32 N C 1.867 177.371 175.510 -0.011 0.000 0.990 32 N CA 2.287 55.327 53.050 -0.016 0.000 0.902 32 N CB -0.387 38.083 38.487 -0.027 0.000 1.074 32 N HN 0.208 nan 8.380 nan 0.000 0.556 33 A N 0.521 123.334 122.820 -0.012 0.000 1.877 33 A HA 0.155 4.475 4.320 0.000 0.000 0.216 33 A C 1.954 179.535 177.584 -0.005 0.000 1.186 33 A CA 1.620 53.651 52.037 -0.010 0.000 0.620 33 A CB -0.661 18.332 19.000 -0.011 0.000 0.822 33 A HN 0.394 nan 8.150 nan 0.000 0.443 34 A N -1.236 121.580 122.820 -0.006 0.000 2.640 34 A HA 0.415 4.735 4.320 0.000 0.000 0.282 34 A C 1.161 178.747 177.584 0.004 0.000 1.357 34 A CA 0.441 52.475 52.037 -0.005 0.000 0.946 34 A CB -0.337 18.654 19.000 -0.014 0.000 1.065 34 A HN 0.533 nan 8.150 nan 0.000 0.541 35 K N -0.664 119.745 120.400 0.016 0.000 3.554 35 K HA 0.171 4.491 4.320 0.000 0.000 0.183 35 K C 0.642 177.285 176.600 0.071 0.000 1.147 35 K CA 0.010 56.324 56.287 0.044 0.000 1.595 35 K CB -0.079 32.441 32.500 0.034 0.000 2.206 35 K HN 0.184 nan 8.250 nan 0.000 0.543 36 Q N 0.112 119.950 119.800 0.063 0.000 2.457 36 Q HA -0.213 4.128 4.340 0.000 0.000 0.283 36 Q C -1.014 175.057 176.000 0.118 0.000 1.234 36 Q CA 0.157 55.994 55.803 0.057 0.000 0.877 36 Q CB -1.193 27.564 28.738 0.033 0.000 1.250 36 Q HN 0.409 nan 8.270 nan 0.000 0.481 37 F N 2.227 122.164 119.950 -0.023 0.000 2.705 37 F HA 0.209 4.737 4.527 0.000 0.000 0.355 37 F C 0.254 176.042 175.800 -0.021 0.000 1.172 37 F CA 0.166 58.154 58.000 -0.020 0.000 1.332 37 F CB -0.552 38.437 39.000 -0.018 0.000 1.621 37 F HN 0.261 nan 8.300 nan 0.000 0.605 38 N N 0.452 119.062 118.700 -0.151 0.000 6.799 38 N HA -0.315 4.426 4.740 0.000 0.000 0.418 38 N C 0.965 176.390 175.510 -0.141 0.000 0.942 38 N CA 1.079 54.013 53.050 -0.193 0.000 1.476 38 N CB -0.589 37.706 38.487 -0.321 0.000 0.802 38 N HN 0.476 nan 8.380 nan 0.000 0.350 39 N N 0.561 119.182 118.700 -0.131 0.000 2.459 39 N HA -0.096 4.645 4.740 0.000 0.000 0.181 39 N C 0.892 176.340 175.510 -0.103 0.000 1.046 39 N CA 0.786 53.774 53.050 -0.104 0.000 0.904 39 N CB -0.011 38.419 38.487 -0.095 0.000 0.964 39 N HN 0.726 nan 8.380 nan 0.000 0.444 40 I N 1.261 121.736 120.570 -0.160 0.000 2.571 40 I HA 0.176 4.347 4.170 0.000 0.000 0.282 40 I C 1.317 177.355 176.117 -0.133 0.000 1.085 40 I CA -0.427 60.783 61.300 -0.150 0.000 1.677 40 I CB -0.531 37.356 38.000 -0.189 0.000 1.460 40 I HN 0.092 nan 8.210 nan 0.000 0.693 41 G N 2.894 111.683 108.800 -0.018 0.000 2.433 41 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 41 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 41 G C 1.228 176.242 174.900 0.189 0.000 1.186 41 G CA 0.525 45.712 45.100 0.145 0.000 0.779 41 G HN 0.842 nan 8.290 nan 0.000 0.543 42 A N -1.636 121.236 122.820 0.087 0.000 2.771 42 A HA -0.084 4.236 4.320 0.000 0.000 0.294 42 A C 0.596 178.230 177.584 0.083 0.000 1.500 42 A CA 1.609 53.691 52.037 0.074 0.000 0.829 42 A CB -2.101 16.940 19.000 0.068 0.000 0.998 42 A HN 0.984 nan 8.150 nan 0.000 0.526 43 T N -1.015 113.583 114.554 0.074 0.000 3.097 43 T HA 0.674 5.025 4.350 0.000 0.000 0.332 43 T C -0.553 174.165 174.700 0.030 0.000 1.269 43 T CA 0.400 62.528 62.100 0.047 0.000 1.076 43 T CB 2.068 70.959 68.868 0.037 0.000 1.209 43 T HN 0.775 nan 8.240 nan 0.000 0.474 44 T N 3.413 117.984 114.554 0.028 0.000 2.830 44 T HA 0.470 4.820 4.350 0.000 0.000 0.322 44 T C -2.934 171.791 174.700 0.042 0.000 1.501 44 T CA -1.033 61.087 62.100 0.033 0.000 1.036 44 T CB 1.826 70.719 68.868 0.042 0.000 1.379 44 T HN 0.344 nan 8.240 nan 0.000 0.493 45 P HA 0.108 nan 4.420 nan 0.000 0.256 45 P C 0.364 177.717 177.300 0.087 0.000 1.189 45 P CA -0.123 63.004 63.100 0.045 0.000 0.808 45 P CB -0.558 31.170 31.700 0.047 0.000 0.793 46 V N 2.890 122.840 119.914 0.060 0.000 2.644 46 V HA 0.001 4.121 4.120 0.000 0.000 0.305 46 V C 0.270 176.470 176.094 0.177 0.000 1.053 46 V CA -0.212 62.157 62.300 0.115 0.000 1.186 46 V CB -0.013 31.799 31.823 -0.018 0.000 0.895 46 V HN 0.201 nan 8.190 nan 0.000 0.490 47 V N 7.924 127.979 119.914 0.235 0.000 2.370 47 V HA 0.432 4.552 4.120 0.000 0.000 0.279 47 V C -1.744 174.510 176.094 0.267 0.000 1.029 47 V CA -1.413 60.991 62.300 0.174 0.000 0.870 47 V CB 1.258 33.081 31.823 0.001 0.000 0.984 47 V HN 0.930 nan 8.190 nan 0.000 0.451 48 P HA 0.515 nan 4.420 nan 0.000 0.281 48 P C -1.149 176.231 177.300 0.133 0.000 1.249 48 P CA -0.290 62.876 63.100 0.110 0.000 0.810 48 P CB 1.215 32.937 31.700 0.037 0.000 1.008 49 F N -0.640 119.256 119.950 -0.090 0.000 2.619 49 F HA 0.736 5.263 4.527 0.000 0.000 0.308 49 F C -0.527 175.247 175.800 -0.043 0.000 1.097 49 F CA -1.464 56.505 58.000 -0.051 0.000 0.953 49 F CB 1.634 40.623 39.000 -0.019 0.000 1.287 49 F HN 0.320 nan 8.300 nan 0.000 0.446 50 R N 2.576 123.105 120.500 0.047 0.000 2.732 50 R HA 0.858 5.198 4.340 0.000 0.000 0.278 50 R C -1.753 174.585 176.300 0.065 0.000 0.976 50 R CA -0.847 55.218 56.100 -0.059 0.000 0.963 50 R CB 2.117 32.367 30.300 -0.082 0.000 1.150 50 R HN 0.871 nan 8.270 nan 0.000 0.478 51 I N 3.100 123.663 120.570 -0.013 0.000 2.382 51 I HA 0.219 4.389 4.170 0.000 0.000 0.286 51 I C -1.010 175.082 176.117 -0.042 0.000 1.002 51 I CA -1.219 60.050 61.300 -0.053 0.000 1.135 51 I CB 1.896 39.744 38.000 -0.253 0.000 1.288 51 I HN 0.488 nan 8.210 nan 0.000 0.448 52 L N 8.231 129.446 121.223 -0.013 0.000 2.265 52 L HA 0.394 4.734 4.340 0.000 0.000 0.288 52 L C -0.839 176.049 176.870 0.029 0.000 1.058 52 L CA -0.208 54.633 54.840 0.001 0.000 0.809 52 L CB 0.876 42.938 42.059 0.005 0.000 1.179 52 L HN 0.396 nan 8.230 nan 0.000 0.429 53 L N 5.161 126.406 121.223 0.037 0.000 2.353 53 L HA 0.568 4.908 4.340 0.000 0.000 0.269 53 L C -0.128 176.775 176.870 0.055 0.000 1.085 53 L CA 0.290 55.169 54.840 0.065 0.000 0.938 53 L CB 0.161 42.266 42.059 0.075 0.000 1.312 53 L HN 0.700 nan 8.230 nan 0.000 0.429 54 S N 3.710 119.441 115.700 0.053 0.000 2.563 54 S HA 0.705 5.175 4.470 0.000 0.000 0.279 54 S C -2.819 171.805 174.600 0.040 0.000 1.155 54 S CA -0.839 57.386 58.200 0.041 0.000 0.928 54 S CB 1.533 64.748 63.200 0.026 0.000 1.107 54 S HN 0.237 nan 8.310 nan 0.000 0.462 55 P HA 0.518 nan 4.420 nan 0.000 0.275 55 P C -0.776 176.554 177.300 0.050 0.000 1.266 55 P CA -0.447 62.674 63.100 0.036 0.000 0.793 55 P CB 0.378 32.094 31.700 0.027 0.000 1.074 56 c N -0.649 117.979 118.600 0.047 0.000 2.686 56 c HA 0.602 5.172 4.570 0.000 0.000 0.318 56 c C 0.899 175.016 174.090 0.045 0.000 1.160 56 c CA -0.324 56.043 56.329 0.063 0.000 1.396 56 c CB 1.276 43.831 42.510 0.075 0.000 1.924 56 c HN 0.793 nan 8.230 nan 0.000 0.471 57 G N 2.142 110.967 108.800 0.041 0.000 2.699 57 G HA2 0.095 4.055 3.960 0.000 0.000 0.246 57 G HA3 0.095 4.055 3.960 0.000 0.000 0.246 57 G C 0.720 175.636 174.900 0.027 0.000 1.219 57 G CA -0.080 45.033 45.100 0.022 0.000 0.866 57 G HN 0.830 nan 8.290 nan 0.000 0.572 58 N N 0.295 119.004 118.700 0.016 0.000 2.512 58 N HA -0.070 4.670 4.740 0.000 0.000 0.183 58 N C 2.259 177.778 175.510 0.015 0.000 1.073 58 N CA 0.833 53.892 53.050 0.015 0.000 0.911 58 N CB 0.003 38.495 38.487 0.008 0.000 0.964 58 N HN 0.526 nan 8.380 nan 0.000 0.447 59 A N 1.283 124.112 122.820 0.015 0.000 1.835 59 A HA -0.074 4.246 4.320 0.000 0.000 0.215 59 A C 1.174 178.779 177.584 0.035 0.000 1.199 59 A CA 0.940 52.986 52.037 0.016 0.000 0.615 59 A CB -1.127 17.877 19.000 0.007 0.000 0.838 59 A HN 0.147 nan 8.150 nan 0.000 0.444 60 V N 0.357 120.315 119.914 0.073 0.000 2.479 60 V HA 0.260 4.380 4.120 0.000 0.000 0.284 60 V C 0.689 176.823 176.094 0.067 0.000 0.981 60 V CA 0.913 63.282 62.300 0.116 0.000 1.139 60 V CB -0.349 31.591 31.823 0.196 0.000 0.947 60 V HN 0.712 nan 8.190 nan 0.000 0.468 61 S N 2.250 117.971 115.700 0.035 0.000 2.603 61 S HA 0.749 5.219 4.470 0.000 0.000 0.232 61 S C 0.477 175.082 174.600 0.008 0.000 1.016 61 S CA 0.203 58.409 58.200 0.011 0.000 0.976 61 S CB 0.567 63.755 63.200 -0.019 0.000 0.921 61 S HN 2.144 nan 8.310 nan 0.000 0.516 62 A N 0.905 123.738 122.820 0.021 0.000 2.555 62 A HA 0.663 4.984 4.320 0.000 0.000 0.297 62 A C -0.858 176.846 177.584 0.199 0.000 1.060 62 A CA -0.372 51.707 52.037 0.071 0.000 0.710 62 A CB 1.185 20.134 19.000 -0.086 0.000 1.282 62 A HN 1.210 nan 8.150 nan 0.000 0.399 63 V N -1.051 119.052 119.914 0.314 0.000 3.078 63 V HA 0.812 4.932 4.120 0.000 0.000 0.311 63 V C -0.622 175.602 176.094 0.217 0.000 1.138 63 V CA -1.079 61.385 62.300 0.274 0.000 1.007 63 V CB 1.969 33.765 31.823 -0.044 0.000 1.045 63 V HN 0.871 nan 8.190 nan 0.000 0.432 64 K N 2.010 122.363 120.400 -0.079 0.000 2.316 64 K HA 0.700 5.020 4.320 0.000 0.000 0.267 64 K C -0.615 175.808 176.600 -0.296 0.000 1.025 64 K CA -0.522 55.540 56.287 -0.375 0.000 0.896 64 K CB 1.509 33.570 32.500 -0.732 0.000 1.124 64 K HN 0.986 nan 8.250 nan 0.000 0.451 65 V N 0.193 119.981 119.914 -0.210 0.000 2.630 65 V HA 0.980 5.100 4.120 0.000 0.000 0.305 65 V C 0.075 176.013 176.094 -0.260 0.000 1.046 65 V CA -0.525 61.603 62.300 -0.287 0.000 0.934 65 V CB 1.518 33.384 31.823 0.072 0.000 1.003 65 V HN 0.763 nan 8.190 nan 0.000 0.451 66 G N 2.197 110.705 108.800 -0.486 0.000 2.703 66 G HA2 0.647 4.608 3.960 0.000 0.000 0.294 66 G HA3 0.647 4.608 3.960 0.000 0.000 0.294 66 G C -1.852 172.815 174.900 -0.388 0.000 1.451 66 G CA -0.713 44.238 45.100 -0.249 0.000 0.869 66 G HN 0.642 nan 8.290 nan 0.000 0.516 67 F N 0.827 120.727 119.950 -0.082 0.000 2.492 67 F HA 0.778 5.305 4.527 0.000 0.000 0.327 67 F C 0.857 176.633 175.800 -0.040 0.000 1.079 67 F CA -0.370 57.613 58.000 -0.028 0.000 0.967 67 F CB 2.989 41.991 39.000 0.004 0.000 1.169 67 F HN 0.605 nan 8.300 nan 0.000 0.472 68 T N -0.554 114.075 114.554 0.126 0.000 2.883 68 T HA 0.949 5.299 4.350 0.000 0.000 0.301 68 T C -0.505 174.237 174.700 0.071 0.000 1.158 68 T CA -0.640 61.499 62.100 0.065 0.000 1.007 68 T CB 1.927 70.796 68.868 0.002 0.000 1.186 68 T HN 1.159 nan 8.240 nan 0.000 0.499 69 G N -0.128 108.699 108.800 0.045 0.000 2.317 69 G HA2 0.432 4.392 3.960 0.000 0.000 0.293 69 G HA3 0.432 4.392 3.960 0.000 0.000 0.293 69 G C -1.498 173.414 174.900 0.021 0.000 1.287 69 G CA -0.372 44.750 45.100 0.036 0.000 0.850 69 G HN 1.095 nan 8.290 nan 0.000 0.515 70 V N 1.710 121.633 119.914 0.014 0.000 2.397 70 V HA 0.497 4.617 4.120 0.000 0.000 0.262 70 V C 1.263 177.357 176.094 0.001 0.000 1.047 70 V CA 0.352 62.654 62.300 0.003 0.000 1.003 70 V CB 0.076 31.899 31.823 -0.001 0.000 1.037 70 V HN 1.310 nan 8.190 nan 0.000 0.480 71 A N 4.011 126.828 122.820 -0.004 0.000 2.346 71 A HA 0.319 4.639 4.320 0.000 0.000 0.252 71 A C 0.198 177.769 177.584 -0.020 0.000 1.089 71 A CA -0.327 51.707 52.037 -0.006 0.000 0.797 71 A CB 0.188 19.184 19.000 -0.007 0.000 1.047 71 A HN 0.848 nan 8.150 nan 0.000 0.494 72 D N -0.417 119.974 120.400 -0.015 0.000 2.350 72 D HA 0.289 4.929 4.640 0.000 0.000 0.249 72 D C 1.503 177.745 176.300 -0.097 0.000 1.119 72 D CA 0.795 54.778 54.000 -0.029 0.000 0.886 72 D CB 0.919 41.741 40.800 0.036 0.000 1.195 72 D HN 0.449 nan 8.370 nan 0.000 0.437 73 S N 2.590 118.147 115.700 -0.237 0.000 2.419 73 S HA -0.229 4.241 4.470 0.000 0.000 0.233 73 S C 1.249 175.650 174.600 -0.332 0.000 1.016 73 S CA 1.133 59.139 58.200 -0.323 0.000 0.974 73 S CB -0.505 62.440 63.200 -0.425 0.000 0.786 73 S HN 0.668 nan 8.310 nan 0.000 0.492 74 H N 0.844 119.909 119.070 -0.009 0.000 2.388 74 H HA 0.344 4.900 4.556 0.000 0.000 0.304 74 H C 0.980 176.302 175.328 -0.010 0.000 1.049 74 H CA 0.611 56.653 56.048 -0.011 0.000 1.371 74 H CB 0.003 29.757 29.762 -0.013 0.000 1.436 74 H HN 0.340 nan 8.280 nan 0.000 0.544 75 N N 0.544 119.307 118.700 0.105 0.000 2.407 75 N HA 0.256 4.996 4.740 0.000 0.000 0.277 75 N C 0.501 176.025 175.510 0.023 0.000 0.995 75 N CA 0.090 53.172 53.050 0.053 0.000 0.903 75 N CB 1.723 40.241 38.487 0.052 0.000 1.218 75 N HN 0.284 nan 8.380 nan 0.000 0.487 76 A N 3.971 126.799 122.820 0.012 0.000 1.908 76 A HA -0.180 4.140 4.320 0.000 0.000 0.218 76 A C 1.457 179.046 177.584 0.009 0.000 1.181 76 A CA 1.507 53.547 52.037 0.004 0.000 0.627 76 A CB -0.226 18.776 19.000 0.003 0.000 0.818 76 A HN 0.732 nan 8.150 nan 0.000 0.445 77 N N -0.530 118.178 118.700 0.013 0.000 2.463 77 N HA 0.149 4.890 4.740 0.000 0.000 0.181 77 N C 0.148 175.666 175.510 0.014 0.000 1.078 77 N CA 0.177 53.236 53.050 0.015 0.000 0.902 77 N CB -0.213 38.283 38.487 0.016 0.000 0.970 77 N HN 0.439 nan 8.380 nan 0.000 0.451 78 L N 1.041 122.274 121.223 0.017 0.000 2.349 78 L HA 0.218 4.558 4.340 0.000 0.000 0.275 78 L C 0.035 176.913 176.870 0.014 0.000 1.115 78 L CA -0.791 54.059 54.840 0.017 0.000 0.820 78 L CB 0.871 42.945 42.059 0.026 0.000 1.135 78 L HN 0.024 nan 8.230 nan 0.000 0.445 79 L N 3.691 124.920 121.223 0.011 0.000 2.315 79 L HA 0.345 4.685 4.340 0.000 0.000 0.283 79 L C 0.499 177.375 176.870 0.009 0.000 1.089 79 L CA 0.187 55.035 54.840 0.013 0.000 0.833 79 L CB 0.950 43.018 42.059 0.016 0.000 1.170 79 L HN 0.693 nan 8.230 nan 0.000 0.442 80 A N 6.023 128.847 122.820 0.008 0.000 2.511 80 A HA 0.299 4.619 4.320 0.000 0.000 0.242 80 A C 0.263 177.850 177.584 0.005 0.000 1.069 80 A CA -0.235 51.805 52.037 0.006 0.000 0.763 80 A CB -0.143 18.854 19.000 -0.005 0.000 1.001 80 A HN 0.802 nan 8.150 nan 0.000 0.498 81 L N 1.160 122.384 121.223 0.002 0.000 2.470 81 L HA 0.141 4.481 4.340 0.000 0.000 0.243 81 L C 1.083 177.958 176.870 0.008 0.000 1.227 81 L CA -0.297 54.543 54.840 -0.000 0.000 0.824 81 L CB 0.078 42.131 42.059 -0.009 0.000 1.175 81 L HN 0.713 nan 8.230 nan 0.000 0.503 82 E N 1.161 121.369 120.200 0.013 0.000 2.392 82 E HA -0.027 4.324 4.350 0.000 0.000 0.264 82 E C -0.410 176.197 176.600 0.012 0.000 1.024 82 E CA 0.007 56.414 56.400 0.011 0.000 0.903 82 E CB 0.434 30.141 29.700 0.011 0.000 0.963 82 E HN 0.322 nan 8.360 nan 0.000 0.432 83 N N 2.792 121.496 118.700 0.007 0.000 2.609 83 N HA 0.076 4.816 4.740 0.000 0.000 0.234 83 N C -1.099 174.415 175.510 0.006 0.000 1.001 83 N CA 0.047 53.102 53.050 0.009 0.000 0.926 83 N CB 0.743 39.233 38.487 0.005 0.000 1.130 83 N HN 0.516 nan 8.380 nan 0.000 0.510 84 T N -1.381 113.178 114.554 0.009 0.000 2.804 84 T HA 0.192 4.542 4.350 0.000 0.000 0.290 84 T C 0.978 175.686 174.700 0.014 0.000 1.099 84 T CA -0.580 61.522 62.100 0.005 0.000 1.011 84 T CB 1.014 69.877 68.868 -0.009 0.000 1.291 84 T HN -0.073 nan 8.240 nan 0.000 0.523 85 V N 1.192 121.113 119.914 0.012 0.000 2.515 85 V HA -0.034 4.086 4.120 0.000 0.000 0.250 85 V C 2.521 178.639 176.094 0.040 0.000 1.058 85 V CA 2.709 65.021 62.300 0.021 0.000 1.064 85 V CB -0.956 30.876 31.823 0.015 0.000 0.675 85 V HN 0.971 nan 8.190 nan 0.000 0.461 86 S N 0.106 115.835 115.700 0.048 0.000 2.399 86 S HA 0.102 4.572 4.470 0.000 0.000 0.231 86 S C 1.140 175.836 174.600 0.161 0.000 1.022 86 S CA 0.678 58.952 58.200 0.125 0.000 0.983 86 S CB -0.444 62.793 63.200 0.062 0.000 0.803 86 S HN 0.798 nan 8.310 nan 0.000 0.480 87 A N 1.277 124.155 122.820 0.096 0.000 2.429 87 A HA 0.632 4.952 4.320 0.000 0.000 0.242 87 A C 0.643 178.259 177.584 0.053 0.000 1.088 87 A CA 0.072 52.161 52.037 0.088 0.000 0.784 87 A CB -0.101 18.928 19.000 0.049 0.000 1.038 87 A HN 0.470 nan 8.150 nan 0.000 0.501 88 A N -0.084 122.755 122.820 0.031 0.000 2.250 88 A HA 0.747 5.067 4.320 0.000 0.000 0.283 88 A C 0.507 178.095 177.584 0.005 0.000 1.206 88 A CA 0.217 52.256 52.037 0.003 0.000 0.840 88 A CB 0.143 19.129 19.000 -0.023 0.000 1.220 88 A HN 2.388 nan 8.150 nan 0.000 0.505 89 A N -2.573 120.245 122.820 -0.003 0.000 2.532 89 A HA 0.674 4.994 4.320 0.000 0.000 0.290 89 A C 0.710 178.286 177.584 -0.013 0.000 1.143 89 A CA 0.025 52.064 52.037 0.003 0.000 0.728 89 A CB 0.351 19.354 19.000 0.006 0.000 1.317 89 A HN 2.712 nan 8.150 nan 0.000 0.414 90 G N -1.041 107.750 108.800 -0.016 0.000 2.323 90 G HA2 -0.106 3.854 3.960 0.000 0.000 0.292 90 G HA3 -0.106 3.854 3.960 0.000 0.000 0.292 90 G C -0.352 174.521 174.900 -0.045 0.000 1.040 90 G CA 0.991 46.055 45.100 -0.059 0.000 0.942 90 G HN 1.151 nan 8.290 nan 0.000 0.506 91 L N -0.919 120.292 121.223 -0.019 0.000 2.526 91 L HA 0.665 5.005 4.340 0.000 0.000 0.263 91 L C 0.315 177.178 176.870 -0.011 0.000 0.943 91 L CA -0.478 54.345 54.840 -0.028 0.000 0.859 91 L CB 2.345 44.370 42.059 -0.056 0.000 1.313 91 L HN 0.302 nan 8.230 nan 0.000 0.406 92 G N 3.432 112.226 108.800 -0.009 0.000 2.530 92 G HA2 0.622 4.582 3.960 0.000 0.000 0.316 92 G HA3 0.622 4.582 3.960 0.000 0.000 0.316 92 G C -0.622 174.261 174.900 -0.028 0.000 1.298 92 G CA -0.548 44.549 45.100 -0.004 0.000 0.948 92 G HN 0.439 nan 8.290 nan 0.000 0.486 93 I N 1.519 122.066 120.570 -0.039 0.000 2.598 93 I HA 0.037 4.207 4.170 0.000 0.000 0.284 93 I C 0.672 176.795 176.117 0.010 0.000 1.140 93 I CA 0.288 61.569 61.300 -0.032 0.000 1.420 93 I CB 1.037 39.034 38.000 -0.007 0.000 1.387 93 I HN 0.350 nan 8.210 nan 0.000 0.553 94 Q N 6.876 126.695 119.800 0.031 0.000 2.256 94 Q HA 0.520 4.860 4.340 0.000 0.000 0.257 94 Q C -1.332 174.703 176.000 0.059 0.000 0.936 94 Q CA -0.782 55.042 55.803 0.036 0.000 0.903 94 Q CB 1.605 30.367 28.738 0.040 0.000 1.263 94 Q HN 0.579 nan 8.270 nan 0.000 0.440 95 L N 5.379 126.603 121.223 0.002 0.000 2.280 95 L HA 0.460 4.800 4.340 0.000 0.000 0.287 95 L C -0.786 176.082 176.870 -0.004 0.000 1.023 95 L CA -0.508 54.306 54.840 -0.043 0.000 0.819 95 L CB 0.936 42.804 42.059 -0.318 0.000 1.212 95 L HN 0.497 nan 8.230 nan 0.000 0.420 96 L N 3.835 125.122 121.223 0.107 0.000 2.329 96 L HA 0.448 4.788 4.340 0.000 0.000 0.279 96 L C 0.260 177.275 176.870 0.242 0.000 1.014 96 L CA -0.791 54.146 54.840 0.162 0.000 0.814 96 L CB 1.701 43.878 42.059 0.197 0.000 1.257 96 L HN 0.652 nan 8.230 nan 0.000 0.424 97 N N 1.271 120.113 118.700 0.236 0.000 2.328 97 N HA -0.046 4.695 4.740 0.000 0.000 0.277 97 N C 0.647 176.261 175.510 0.172 0.000 1.286 97 N CA -0.215 53.000 53.050 0.276 0.000 0.949 97 N CB 0.343 38.973 38.487 0.239 0.000 1.136 97 N HN 0.687 nan 8.380 nan 0.000 0.550 98 E N -0.913 119.294 120.200 0.010 0.000 2.110 98 E HA -0.185 4.165 4.350 0.000 0.000 0.193 98 E C 0.492 177.184 176.600 0.153 0.000 0.988 98 E CA 1.033 57.433 56.400 0.001 0.000 0.804 98 E CB 0.007 29.633 29.700 -0.123 0.000 0.745 98 E HN 0.598 nan 8.360 nan 0.000 0.458 99 Q N 0.367 120.229 119.800 0.104 0.000 2.297 99 Q HA 0.050 4.390 4.340 0.000 0.000 0.265 99 Q C -0.519 175.526 176.000 0.076 0.000 0.904 99 Q CA -0.176 55.675 55.803 0.079 0.000 0.969 99 Q CB 0.376 29.145 28.738 0.052 0.000 1.115 99 Q HN 0.242 nan 8.270 nan 0.000 0.433 100 Q N 1.366 121.232 119.800 0.111 0.000 2.372 100 Q HA -0.247 4.094 4.340 0.000 0.000 0.333 100 Q C -1.080 174.953 176.000 0.055 0.000 1.285 100 Q CA 0.240 56.078 55.803 0.059 0.000 0.983 100 Q CB -0.511 28.192 28.738 -0.060 0.000 1.229 100 Q HN 0.398 nan 8.270 nan 0.000 0.442 101 N N 0.707 119.456 118.700 0.080 0.000 2.384 101 N HA 0.215 4.956 4.740 0.000 0.000 0.301 101 N C -0.724 174.831 175.510 0.075 0.000 1.133 101 N CA -0.549 52.540 53.050 0.065 0.000 0.853 101 N CB 1.339 39.862 38.487 0.060 0.000 1.241 101 N HN 0.323 nan 8.380 nan 0.000 0.502 102 Q N 0.853 120.687 119.800 0.056 0.000 2.352 102 Q HA 0.262 4.603 4.340 0.000 0.000 0.260 102 Q C -0.536 175.494 176.000 0.050 0.000 0.976 102 Q CA -0.055 55.777 55.803 0.048 0.000 0.881 102 Q CB 0.608 29.367 28.738 0.034 0.000 1.235 102 Q HN 0.506 nan 8.270 nan 0.000 0.419 103 I N 6.021 126.612 120.570 0.034 0.000 2.342 103 I HA 0.219 4.389 4.170 0.000 0.000 0.291 103 I C -1.997 174.141 176.117 0.036 0.000 1.010 103 I CA -2.468 58.857 61.300 0.042 0.000 1.308 103 I CB 1.344 39.339 38.000 -0.007 0.000 1.400 103 I HN 0.514 nan 8.210 nan 0.000 0.488 104 P HA 0.057 nan 4.420 nan 0.000 0.263 104 P C -0.329 176.998 177.300 0.045 0.000 1.345 104 P CA -0.365 62.756 63.100 0.036 0.000 1.119 104 P CB 0.027 31.744 31.700 0.027 0.000 1.363 105 L N 4.196 125.443 121.223 0.040 0.000 2.525 105 L HA -0.002 4.338 4.340 0.000 0.000 0.278 105 L C 0.950 177.842 176.870 0.037 0.000 1.218 105 L CA 0.876 55.747 54.840 0.052 0.000 0.878 105 L CB -0.603 41.478 42.059 0.036 0.000 1.127 105 L HN 0.446 nan 8.230 nan 0.000 0.492 106 N N 1.754 120.478 118.700 0.039 0.000 2.725 106 N HA -0.216 4.524 4.740 0.000 0.000 0.249 106 N C -0.116 175.392 175.510 -0.002 0.000 1.103 106 N CA 0.941 53.998 53.050 0.012 0.000 0.707 106 N CB -1.328 37.163 38.487 0.007 0.000 1.043 106 N HN 0.749 nan 8.380 nan 0.000 0.553 107 A N 0.704 123.522 122.820 -0.002 0.000 2.351 107 A HA 0.546 4.866 4.320 0.000 0.000 0.257 107 A C -1.197 176.364 177.584 -0.038 0.000 1.087 107 A CA -0.754 51.274 52.037 -0.016 0.000 0.798 107 A CB 0.305 19.298 19.000 -0.011 0.000 1.033 107 A HN 0.109 nan 8.150 nan 0.000 0.488 108 P HA 0.225 nan 4.420 nan 0.000 0.274 108 P C 0.467 177.719 177.300 -0.080 0.000 1.246 108 P CA -0.329 62.739 63.100 -0.053 0.000 0.795 108 P CB 0.882 32.557 31.700 -0.040 0.000 1.006 109 S N 0.062 115.706 115.700 -0.094 0.000 2.447 109 S HA -0.118 4.352 4.470 0.000 0.000 0.233 109 S C 1.881 176.395 174.600 -0.142 0.000 1.006 109 S CA 1.493 59.610 58.200 -0.138 0.000 0.957 109 S CB -0.684 62.441 63.200 -0.125 0.000 0.773 109 S HN 0.707 nan 8.310 nan 0.000 0.507 110 S N 2.344 117.990 115.700 -0.089 0.000 2.387 110 S HA 0.085 4.555 4.470 0.000 0.000 0.226 110 S C 2.076 176.632 174.600 -0.074 0.000 1.026 110 S CA 0.669 58.828 58.200 -0.069 0.000 0.972 110 S CB -0.564 62.615 63.200 -0.035 0.000 0.814 110 S HN 0.508 nan 8.310 nan 0.000 0.477 111 A N 2.005 124.784 122.820 -0.068 0.000 1.933 111 A HA 0.254 4.574 4.320 0.000 0.000 0.218 111 A C 1.208 178.746 177.584 -0.078 0.000 1.175 111 A CA 0.585 52.589 52.037 -0.055 0.000 0.628 111 A CB -0.756 18.221 19.000 -0.039 0.000 0.814 111 A HN 0.544 nan 8.150 nan 0.000 0.444 112 L N 0.260 121.407 121.223 -0.127 0.000 2.452 112 L HA 0.254 4.594 4.340 0.000 0.000 0.267 112 L C 0.411 177.139 176.870 -0.236 0.000 1.188 112 L CA -0.397 54.344 54.840 -0.166 0.000 0.821 112 L CB 1.004 42.931 42.059 -0.221 0.000 1.102 112 L HN 0.122 nan 8.230 nan 0.000 0.470 113 S N -0.338 115.246 115.700 -0.192 0.000 2.681 113 S HA 0.437 4.907 4.470 0.000 0.000 0.299 113 S C -1.142 173.321 174.600 -0.229 0.000 1.113 113 S CA -0.587 57.506 58.200 -0.178 0.000 1.013 113 S CB 1.032 64.222 63.200 -0.017 0.000 1.076 113 S HN 0.338 nan 8.310 nan 0.000 0.534 114 W N 1.725 123.033 121.300 0.012 0.000 2.388 114 W HA 0.259 4.919 4.660 0.000 0.000 0.308 114 W C 0.303 176.832 176.519 0.016 0.000 1.263 114 W CA -0.397 56.953 57.345 0.007 0.000 1.286 114 W CB 0.145 29.608 29.460 0.005 0.000 1.294 114 W HN 0.357 nan 8.180 nan 0.000 0.493 115 T N 3.015 117.710 114.554 0.235 0.000 2.737 115 T HA 0.145 4.495 4.350 0.000 0.000 0.296 115 T C 0.495 175.291 174.700 0.161 0.000 0.922 115 T CA -0.470 61.728 62.100 0.163 0.000 1.079 115 T CB 0.075 69.022 68.868 0.131 0.000 0.892 115 T HN 0.362 nan 8.240 nan 0.000 0.514 116 T N 3.404 118.029 114.554 0.117 0.000 2.901 116 T HA 0.558 4.908 4.350 0.000 0.000 0.301 116 T C 0.063 174.796 174.700 0.056 0.000 1.012 116 T CA -0.785 61.361 62.100 0.078 0.000 1.135 116 T CB 0.342 69.240 68.868 0.051 0.000 0.936 116 T HN 0.352 nan 8.240 nan 0.000 0.539 117 L N 1.863 123.115 121.223 0.048 0.000 2.319 117 L HA 0.495 4.835 4.340 0.000 0.000 0.267 117 L C 0.323 177.210 176.870 0.028 0.000 1.011 117 L CA -1.207 53.657 54.840 0.040 0.000 0.818 117 L CB 2.167 44.259 42.059 0.054 0.000 1.316 117 L HN 0.666 nan 8.230 nan 0.000 0.432 118 T N 1.990 116.558 114.554 0.023 0.000 2.727 118 T HA 0.278 4.628 4.350 0.000 0.000 0.298 118 T C -2.461 172.252 174.700 0.022 0.000 0.942 118 T CA -1.172 60.938 62.100 0.017 0.000 0.997 118 T CB 0.725 69.600 68.868 0.011 0.000 0.917 118 T HN 0.226 nan 8.240 nan 0.000 0.487 119 P HA 0.220 nan 4.420 nan 0.000 0.264 119 P C 1.217 178.529 177.300 0.021 0.000 1.193 119 P CA 0.809 63.924 63.100 0.024 0.000 0.763 119 P CB 0.454 32.163 31.700 0.015 0.000 0.810 120 G N 2.518 111.334 108.800 0.026 0.000 2.640 120 G HA2 -0.244 3.717 3.960 0.000 0.000 0.226 120 G HA3 -0.244 3.717 3.960 0.000 0.000 0.226 120 G C 0.201 175.114 174.900 0.022 0.000 1.222 120 G CA -0.131 44.982 45.100 0.022 0.000 0.729 120 G HN 0.539 nan 8.290 nan 0.000 0.516 121 K N 2.436 122.847 120.400 0.019 0.000 2.276 121 K HA 0.342 4.663 4.320 0.000 0.000 0.259 121 K C -2.154 174.459 176.600 0.021 0.000 1.001 121 K CA -0.912 55.385 56.287 0.016 0.000 0.927 121 K CB 0.567 33.074 32.500 0.011 0.000 0.969 121 K HN 0.335 nan 8.250 nan 0.000 0.490 122 P HA 0.110 nan 4.420 nan 0.000 0.274 122 P C -0.819 176.488 177.300 0.012 0.000 1.231 122 P CA -0.187 62.924 63.100 0.018 0.000 0.790 122 P CB 0.702 32.409 31.700 0.012 0.000 0.951 123 N N 0.597 119.306 118.700 0.014 0.000 2.249 123 N HA 0.294 5.035 4.740 0.000 0.000 0.296 123 N C -0.881 174.621 175.510 -0.013 0.000 1.051 123 N CA -0.364 52.688 53.050 0.003 0.000 0.815 123 N CB 2.068 40.566 38.487 0.018 0.000 1.487 123 N HN 0.266 nan 8.380 nan 0.000 0.475 124 T N 2.091 116.620 114.554 -0.042 0.000 2.770 124 T HA 0.421 4.771 4.350 0.000 0.000 0.283 124 T C 0.159 174.777 174.700 -0.135 0.000 0.988 124 T CA -0.474 61.579 62.100 -0.078 0.000 0.957 124 T CB 0.892 69.709 68.868 -0.086 0.000 0.930 124 T HN 0.171 nan 8.240 nan 0.000 0.443 125 L N 4.254 125.373 121.223 -0.174 0.000 2.272 125 L HA 0.484 4.824 4.340 0.000 0.000 0.289 125 L C 0.248 176.732 176.870 -0.643 0.000 1.032 125 L CA -0.897 53.736 54.840 -0.344 0.000 0.810 125 L CB 0.796 42.752 42.059 -0.171 0.000 1.205 125 L HN 0.507 nan 8.230 nan 0.000 0.422 126 N N 3.382 121.563 118.700 -0.864 0.000 2.430 126 N HA 0.636 5.376 4.740 0.000 0.000 0.292 126 N C -1.083 173.593 175.510 -1.389 0.000 1.051 126 N CA -0.199 52.305 53.050 -0.910 0.000 0.917 126 N CB 2.148 40.280 38.487 -0.591 0.000 1.164 126 N HN 0.235 nan 8.380 nan 0.000 0.484 127 F N 0.874 120.283 119.950 -0.902 0.000 2.643 127 F HA 0.482 5.009 4.527 0.000 0.000 0.314 127 F C -0.705 174.399 175.800 -1.160 0.000 1.096 127 F CA -0.752 56.636 58.000 -1.020 0.000 0.953 127 F CB 1.103 39.328 39.000 -1.293 0.000 1.345 127 F HN 0.273 nan 8.300 nan 0.000 0.468 128 Y N 0.164 120.402 120.300 -0.103 0.000 2.536 128 Y HA 0.773 5.323 4.550 0.000 0.000 0.347 128 Y C -0.429 175.633 175.900 0.270 0.000 1.000 128 Y CA -1.536 56.608 58.100 0.073 0.000 1.051 128 Y CB 2.152 40.644 38.460 0.052 0.000 1.259 128 Y HN 0.687 nan 8.280 nan 0.000 0.468 129 A N 3.125 126.241 122.820 0.494 0.000 2.357 129 A HA 0.828 5.148 4.320 0.000 0.000 0.295 129 A C -0.691 177.149 177.584 0.428 0.000 1.121 129 A CA -0.830 51.464 52.037 0.429 0.000 0.742 129 A CB 0.936 20.177 19.000 0.402 0.000 1.181 129 A HN 0.863 nan 8.150 nan 0.000 0.454 130 R N 1.767 122.448 120.500 0.301 0.000 2.922 130 R HA 0.881 5.221 4.340 0.000 0.000 0.256 130 R C -1.505 174.832 176.300 0.062 0.000 1.138 130 R CA -0.937 55.292 56.100 0.216 0.000 0.995 130 R CB 0.952 31.332 30.300 0.133 0.000 1.226 130 R HN 0.451 nan 8.270 nan 0.000 0.481 131 L N 1.230 122.439 121.223 -0.023 0.000 2.317 131 L HA 0.579 4.920 4.340 0.000 0.000 0.281 131 L C -0.284 176.570 176.870 -0.026 0.000 1.024 131 L CA -0.865 53.922 54.840 -0.087 0.000 0.810 131 L CB 1.714 43.671 42.059 -0.170 0.000 1.240 131 L HN 0.607 nan 8.230 nan 0.000 0.427 132 M N 2.752 122.340 119.600 -0.021 0.000 2.326 132 M HA 0.663 5.143 4.480 0.000 0.000 0.306 132 M C -0.675 175.618 176.300 -0.012 0.000 1.054 132 M CA -0.442 54.858 55.300 -0.001 0.000 0.922 132 M CB 2.004 34.610 32.600 0.010 0.000 1.632 132 M HN 0.730 nan 8.290 nan 0.000 0.436 133 A N 2.737 125.551 122.820 -0.010 0.000 2.477 133 A HA 0.454 4.774 4.320 0.000 0.000 0.246 133 A C 0.770 178.324 177.584 -0.049 0.000 1.078 133 A CA 0.205 52.224 52.037 -0.030 0.000 0.770 133 A CB -0.069 18.917 19.000 -0.022 0.000 1.011 133 A HN 0.957 nan 8.150 nan 0.000 0.494 134 T N -0.696 113.808 114.554 -0.082 0.000 2.975 134 T HA 0.309 4.659 4.350 0.000 0.000 0.257 134 T C 0.371 174.911 174.700 -0.267 0.000 1.003 134 T CA 0.142 62.154 62.100 -0.148 0.000 0.932 134 T CB 0.060 68.861 68.868 -0.112 0.000 1.087 134 T HN 0.688 nan 8.240 nan 0.000 0.512 135 Q N 0.555 120.235 119.800 -0.201 0.000 2.345 135 Q HA 0.623 4.963 4.340 0.000 0.000 0.275 135 Q C -1.880 174.060 176.000 -0.100 0.000 1.063 135 Q CA -0.814 54.880 55.803 -0.182 0.000 0.819 135 Q CB 3.474 32.088 28.738 -0.208 0.000 1.356 135 Q HN 0.060 nan 8.270 nan 0.000 0.418 136 V N 3.779 123.645 119.914 -0.080 0.000 2.370 136 V HA 0.434 4.554 4.120 0.000 0.000 0.283 136 V C -1.780 174.290 176.094 -0.041 0.000 1.023 136 V CA -1.060 61.209 62.300 -0.050 0.000 0.857 136 V CB 1.122 32.919 31.823 -0.044 0.000 0.985 136 V HN 0.693 nan 8.190 nan 0.000 0.443 137 P HA 0.533 nan 4.420 nan 0.000 0.285 137 P C -0.660 176.623 177.300 -0.029 0.000 1.269 137 P CA -0.453 62.632 63.100 -0.024 0.000 0.844 137 P CB 1.483 33.174 31.700 -0.015 0.000 1.094 138 V N 1.108 121.007 119.914 -0.025 0.000 2.924 138 V HA 0.343 4.463 4.120 0.000 0.000 0.305 138 V C 0.999 177.081 176.094 -0.020 0.000 1.073 138 V CA 0.196 62.480 62.300 -0.026 0.000 1.098 138 V CB 0.883 32.691 31.823 -0.025 0.000 1.000 138 V HN 0.968 nan 8.190 nan 0.000 0.484 139 T N 0.558 115.100 114.554 -0.019 0.000 2.930 139 T HA 0.799 5.150 4.350 0.000 0.000 0.290 139 T C -0.263 174.425 174.700 -0.019 0.000 1.052 139 T CA -0.443 61.648 62.100 -0.015 0.000 1.017 139 T CB 1.754 70.617 68.868 -0.009 0.000 1.137 139 T HN 1.018 nan 8.240 nan 0.000 0.511 140 A N 0.226 123.035 122.820 -0.019 0.000 2.425 140 A HA 0.775 5.095 4.320 0.000 0.000 0.249 140 A C 0.813 178.383 177.584 -0.024 0.000 1.084 140 A CA 0.309 52.330 52.037 -0.028 0.000 0.781 140 A CB -0.564 18.420 19.000 -0.027 0.000 1.019 140 A HN 1.810 nan 8.150 nan 0.000 0.490 141 G N 0.427 109.202 108.800 -0.042 0.000 2.313 141 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 141 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 141 G C -1.301 173.565 174.900 -0.057 0.000 1.356 141 G CA -0.942 44.145 45.100 -0.022 0.000 0.833 141 G HN 0.934 nan 8.290 nan 0.000 0.552 142 H N -0.983 118.083 119.070 -0.006 0.000 2.629 142 H HA 0.566 5.122 4.556 0.000 0.000 0.357 142 H C 0.373 175.692 175.328 -0.016 0.000 1.121 142 H CA 0.679 56.726 56.048 -0.002 0.000 1.406 142 H CB 1.110 30.876 29.762 0.007 0.000 1.456 142 H HN 0.298 nan 8.280 nan 0.000 0.579 143 I N 3.227 123.863 120.570 0.109 0.000 2.833 143 I HA 0.173 4.343 4.170 0.000 0.000 0.286 143 I C -0.575 175.596 176.117 0.089 0.000 1.287 143 I CA -0.345 60.966 61.300 0.018 0.000 1.046 143 I CB 0.085 38.004 38.000 -0.134 0.000 1.612 143 I HN 0.554 nan 8.210 nan 0.000 0.585 144 N N 2.868 121.630 118.700 0.104 0.000 2.472 144 N HA 0.882 5.622 4.740 0.000 0.000 0.289 144 N C -0.414 175.136 175.510 0.067 0.000 1.156 144 N CA -0.384 52.727 53.050 0.102 0.000 0.940 144 N CB 2.131 40.661 38.487 0.071 0.000 1.200 144 N HN 0.551 nan 8.380 nan 0.000 0.511 145 A N -0.389 122.473 122.820 0.069 0.000 2.467 145 A HA 0.810 5.130 4.320 0.000 0.000 0.301 145 A C -1.378 176.227 177.584 0.036 0.000 1.126 145 A CA -0.584 51.481 52.037 0.047 0.000 0.632 145 A CB 1.298 20.329 19.000 0.052 0.000 1.331 145 A HN 0.497 nan 8.150 nan 0.000 0.482 146 T N -1.127 113.444 114.554 0.028 0.000 3.291 146 T HA 0.728 5.079 4.350 0.000 0.000 0.344 146 T C -1.039 173.680 174.700 0.032 0.000 1.293 146 T CA 0.570 62.682 62.100 0.021 0.000 1.108 146 T CB 0.907 69.784 68.868 0.016 0.000 1.231 146 T HN 2.353 nan 8.240 nan 0.000 0.474 147 A N 2.709 125.555 122.820 0.043 0.000 2.532 147 A HA 0.895 5.215 4.320 0.000 0.000 0.290 147 A C -0.564 177.072 177.584 0.086 0.000 1.143 147 A CA -0.757 51.328 52.037 0.080 0.000 0.728 147 A CB 1.973 21.054 19.000 0.134 0.000 1.317 147 A HN 0.710 nan 8.150 nan 0.000 0.414 148 T N 1.207 115.813 114.554 0.087 0.000 2.791 148 T HA 0.479 4.830 4.350 0.000 0.000 0.288 148 T C -0.799 173.898 174.700 -0.006 0.000 0.999 148 T CA 0.054 62.179 62.100 0.042 0.000 0.952 148 T CB 0.148 69.016 68.868 0.000 0.000 0.938 148 T HN 0.446 nan 8.240 nan 0.000 0.444 149 F N 2.944 122.756 119.950 -0.230 0.000 2.389 149 F HA 0.515 5.042 4.527 0.000 0.000 0.337 149 F C 0.253 175.868 175.800 -0.309 0.000 1.112 149 F CA -0.017 57.685 58.000 -0.497 0.000 1.192 149 F CB 0.903 39.613 39.000 -0.483 0.000 1.185 149 F HN 0.355 nan 8.300 nan 0.000 0.552 150 T N 7.039 120.890 114.554 -1.171 0.000 2.881 150 T HA 0.390 4.740 4.350 0.000 0.000 0.291 150 T C -0.826 173.326 174.700 -0.913 0.000 0.990 150 T CA -0.525 61.124 62.100 -0.752 0.000 0.976 150 T CB 1.145 69.742 68.868 -0.452 0.000 0.970 150 T HN 0.480 nan 8.240 nan 0.000 0.438 151 L N 3.169 124.057 121.223 -0.557 0.000 2.280 151 L HA 0.476 4.816 4.340 0.000 0.000 0.287 151 L C 0.188 176.873 176.870 -0.307 0.000 1.023 151 L CA -0.514 54.064 54.840 -0.437 0.000 0.819 151 L CB 1.194 43.070 42.059 -0.306 0.000 1.212 151 L HN 0.615 nan 8.230 nan 0.000 0.420 152 E N 3.562 123.596 120.200 -0.276 0.000 2.133 152 E HA 0.261 4.611 4.350 0.000 0.000 0.274 152 E C -1.447 175.136 176.600 -0.027 0.000 0.930 152 E CA -0.656 55.678 56.400 -0.110 0.000 0.770 152 E CB 1.025 30.655 29.700 -0.116 0.000 1.104 152 E HN 0.355 nan 8.360 nan 0.000 0.403 153 Y N 2.288 122.655 120.300 0.111 0.000 2.301 153 Y HA 0.074 4.624 4.550 0.000 0.000 0.325 153 Y C 1.149 177.170 175.900 0.202 0.000 1.203 153 Y CA -0.137 58.052 58.100 0.148 0.000 1.255 153 Y CB 0.985 39.488 38.460 0.072 0.000 1.232 153 Y HN 0.532 nan 8.280 nan 0.000 0.501 154 Q N 0.000 119.981 119.800 0.302 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.843 55.803 0.068 0.000 1.022 154 Q CB 0.000 28.574 28.738 -0.274 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481