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 1gdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 A N -0.638 122.163 122.820 -0.031 0.000 2.536 2 A HA 0.651 4.972 4.320 0.001 0.000 0.220 2 A C 0.233 177.788 177.584 -0.048 0.000 0.949 2 A CA 0.398 52.413 52.037 -0.038 0.000 1.224 2 A CB -0.306 18.673 19.000 -0.035 0.000 1.202 2 A HN 1.465 nan 8.150 nan 0.000 0.448 3 L N 0.725 121.918 121.223 -0.051 0.000 2.827 3 L HA -0.136 4.204 4.340 0.001 0.000 0.637 3 L C 0.664 177.501 176.870 -0.056 0.000 1.007 3 L CA 0.522 55.324 54.840 -0.062 0.000 1.336 3 L CB -0.925 41.084 42.059 -0.083 0.000 1.826 3 L HN 0.881 nan 8.230 nan 0.000 0.871 4 T N -1.124 113.400 114.554 -0.049 0.000 2.816 4 T HA 0.336 4.687 4.350 0.001 0.000 0.282 4 T C 0.917 175.592 174.700 -0.042 0.000 0.993 4 T CA 0.094 62.170 62.100 -0.040 0.000 0.994 4 T CB 1.594 70.442 68.868 -0.033 0.000 1.025 4 T HN 0.595 nan 8.240 nan 0.000 0.529 5 E N -0.062 120.118 120.200 -0.034 0.000 2.152 5 E HA -0.087 4.263 4.350 0.001 0.000 0.192 5 E C 2.196 178.782 176.600 -0.024 0.000 0.983 5 E CA 1.133 57.515 56.400 -0.029 0.000 0.818 5 E CB -0.135 29.552 29.700 -0.021 0.000 0.758 5 E HN 0.799 nan 8.360 nan 0.000 0.467 6 S N -0.478 115.208 115.700 -0.023 0.000 2.461 6 S HA -0.089 4.382 4.470 0.001 0.000 0.228 6 S C 1.847 176.432 174.600 -0.026 0.000 1.005 6 S CA 0.393 58.581 58.200 -0.019 0.000 0.942 6 S CB 0.034 63.223 63.200 -0.018 0.000 0.776 6 S HN 0.218 nan 8.310 nan 0.000 0.514 7 Q N 0.946 120.722 119.800 -0.039 0.000 2.083 7 Q HA 0.182 4.523 4.340 0.001 0.000 0.198 7 Q C 2.517 178.476 176.000 -0.069 0.000 0.969 7 Q CA 1.206 56.976 55.803 -0.055 0.000 0.838 7 Q CB -0.430 28.270 28.738 -0.064 0.000 0.900 7 Q HN 0.748 nan 8.270 nan 0.000 0.436 8 A N 0.813 123.594 122.820 -0.065 0.000 1.933 8 A HA -0.128 4.192 4.320 0.001 0.000 0.218 8 A C 2.230 179.806 177.584 -0.014 0.000 1.175 8 A CA 1.538 53.535 52.037 -0.067 0.000 0.628 8 A CB -0.771 18.191 19.000 -0.063 0.000 0.814 8 A HN 0.413 nan 8.150 nan 0.000 0.444 9 A N -0.141 122.680 122.820 0.001 0.000 1.877 9 A HA -0.073 4.247 4.320 0.001 0.000 0.216 9 A C 2.189 179.802 177.584 0.048 0.000 1.186 9 A CA 1.538 53.593 52.037 0.031 0.000 0.620 9 A CB -0.613 18.400 19.000 0.021 0.000 0.822 9 A HN 0.470 nan 8.150 nan 0.000 0.443 10 L N -0.672 120.567 121.223 0.027 0.000 2.017 10 L HA -0.161 4.180 4.340 0.001 0.000 0.208 10 L C 2.593 179.515 176.870 0.087 0.000 1.073 10 L CA 1.206 56.078 54.840 0.053 0.000 0.745 10 L CB -0.641 41.431 42.059 0.021 0.000 0.894 10 L HN 0.260 nan 8.230 nan 0.000 0.432 11 V N 0.398 120.298 119.914 -0.023 0.000 2.287 11 V HA -0.345 3.775 4.120 0.001 0.000 0.248 11 V C 2.590 178.754 176.094 0.117 0.000 1.053 11 V CA 2.239 64.450 62.300 -0.149 0.000 1.027 11 V CB -0.528 30.999 31.823 -0.494 0.000 0.646 11 V HN 0.473 nan 8.190 nan 0.000 0.447 12 K N -0.343 120.151 120.400 0.157 0.000 2.057 12 K HA -0.192 4.129 4.320 0.001 0.000 0.207 12 K C 2.429 179.145 176.600 0.193 0.000 1.049 12 K CA 1.881 58.277 56.287 0.181 0.000 0.931 12 K CB -0.364 32.273 32.500 0.228 0.000 0.714 12 K HN 0.356 nan 8.250 nan 0.000 0.440 13 S N 0.121 115.920 115.700 0.164 0.000 2.348 13 S HA -0.130 4.340 4.470 0.001 0.000 0.221 13 S C 1.917 176.611 174.600 0.157 0.000 1.033 13 S CA 1.768 60.048 58.200 0.134 0.000 1.010 13 S CB -0.378 62.885 63.200 0.105 0.000 0.891 13 S HN 0.641 nan 8.310 nan 0.000 0.442 14 S N -0.580 115.269 115.700 0.247 0.000 2.428 14 S HA -0.105 4.366 4.470 0.001 0.000 0.230 14 S C 1.510 176.302 174.600 0.321 0.000 1.014 14 S CA 0.889 59.261 58.200 0.287 0.000 0.957 14 S CB -0.777 62.680 63.200 0.428 0.000 0.784 14 S HN 0.783 nan 8.310 nan 0.000 0.499 15 W N 2.794 124.234 121.300 0.234 0.000 2.381 15 W HA 0.049 4.710 4.660 0.001 0.000 0.301 15 W C 1.935 178.498 176.519 0.072 0.000 1.205 15 W CA 1.374 58.816 57.345 0.162 0.000 1.285 15 W CB -0.275 29.078 29.460 -0.179 0.000 1.133 15 W HN 0.334 nan 8.180 nan 0.000 0.521 16 E N -0.107 119.980 120.200 -0.188 0.000 2.106 16 E HA -0.224 4.126 4.350 0.001 0.000 0.192 16 E C 1.918 178.360 176.600 -0.262 0.000 0.984 16 E CA 1.448 57.619 56.400 -0.382 0.000 0.806 16 E CB -0.375 29.254 29.700 -0.119 0.000 0.750 16 E HN 0.471 nan 8.360 nan 0.000 0.458 17 E N 0.248 120.383 120.200 -0.109 0.000 2.110 17 E HA -0.172 4.179 4.350 0.001 0.000 0.193 17 E C 1.794 178.337 176.600 -0.095 0.000 0.988 17 E CA 0.639 56.996 56.400 -0.071 0.000 0.804 17 E CB -0.126 29.561 29.700 -0.022 0.000 0.745 17 E HN 0.189 nan 8.360 nan 0.000 0.458 18 F N 2.162 121.935 119.950 -0.295 0.000 2.069 18 F HA -0.238 4.290 4.527 0.001 0.000 0.298 18 F C 2.044 177.727 175.800 -0.196 0.000 1.113 18 F CA 1.695 59.492 58.000 -0.339 0.000 1.214 18 F CB -0.247 38.519 39.000 -0.390 0.000 0.978 18 F HN -0.062 nan 8.300 nan 0.000 0.474 19 N N 0.567 119.065 118.700 -0.337 0.000 2.205 19 N HA -0.160 4.581 4.740 0.001 0.000 0.186 19 N C 1.818 177.141 175.510 -0.312 0.000 1.015 19 N CA 1.260 54.062 53.050 -0.412 0.000 0.862 19 N CB -0.487 37.577 38.487 -0.705 0.000 0.986 19 N HN 0.429 nan 8.380 nan 0.000 0.429 20 A N -0.353 122.324 122.820 -0.239 0.000 1.940 20 A HA -0.106 4.215 4.320 0.001 0.000 0.219 20 A C 1.126 178.589 177.584 -0.201 0.000 1.176 20 A CA 1.289 53.225 52.037 -0.168 0.000 0.631 20 A CB -0.369 18.571 19.000 -0.101 0.000 0.814 20 A HN 0.486 nan 8.150 nan 0.000 0.446 21 N N -0.224 118.305 118.700 -0.284 0.000 2.841 21 N HA 0.323 5.064 4.740 0.001 0.000 0.257 21 N C 0.429 175.570 175.510 -0.616 0.000 1.396 21 N CA -0.436 52.324 53.050 -0.483 0.000 0.823 21 N CB 0.372 38.455 38.487 -0.674 0.000 1.162 21 N HN 0.061 nan 8.380 nan 0.000 0.503 22 I N 2.400 122.714 120.570 -0.426 0.000 2.226 22 I HA -0.072 4.099 4.170 0.001 0.000 0.245 22 I C -0.771 175.149 176.117 -0.328 0.000 1.100 22 I CA 0.700 61.747 61.300 -0.422 0.000 1.374 22 I CB -1.735 36.123 38.000 -0.238 0.000 1.057 22 I HN 0.420 nan 8.210 nan 0.000 0.413 23 P HA -0.207 nan 4.420 nan 0.000 0.214 23 P C 1.868 179.070 177.300 -0.163 0.000 1.163 23 P CA 1.767 64.765 63.100 -0.171 0.000 0.889 23 P CB -0.030 31.574 31.700 -0.159 0.000 0.790 24 K N -1.326 118.900 120.400 -0.289 0.000 2.002 24 K HA -0.195 4.126 4.320 0.001 0.000 0.209 24 K C 2.153 178.639 176.600 -0.190 0.000 1.048 24 K CA 1.441 57.570 56.287 -0.262 0.000 0.930 24 K CB -0.383 31.864 32.500 -0.422 0.000 0.714 24 K HN 0.182 nan 8.250 nan 0.000 0.438 25 H N -0.305 118.609 119.070 -0.260 0.000 2.395 25 H HA -0.052 4.505 4.556 0.001 0.000 0.299 25 H C 2.314 177.559 175.328 -0.138 0.000 1.070 25 H CA 1.814 57.676 56.048 -0.310 0.000 1.356 25 H CB -0.671 28.629 29.762 -0.769 0.000 1.401 25 H HN 0.484 nan 8.280 nan 0.000 0.524 26 T N -1.192 113.320 114.554 -0.071 0.000 2.867 26 T HA -0.190 4.161 4.350 0.001 0.000 0.268 26 T C 1.983 176.870 174.700 0.312 0.000 1.057 26 T CA 1.549 63.765 62.100 0.194 0.000 1.136 26 T CB -0.459 68.522 68.868 0.188 0.000 0.874 26 T HN 0.506 nan 8.240 nan 0.000 0.466 27 H N 1.245 120.387 119.070 0.120 0.000 2.357 27 H HA 0.129 4.686 4.556 0.001 0.000 0.301 27 H C 2.536 177.954 175.328 0.150 0.000 1.082 27 H CA 1.652 57.782 56.048 0.137 0.000 1.342 27 H CB -0.270 29.516 29.762 0.040 0.000 1.389 27 H HN 0.248 nan 8.280 nan 0.000 0.511 28 R N -0.097 120.432 120.500 0.048 0.000 2.105 28 R HA -0.125 4.216 4.340 0.001 0.000 0.239 28 R C 2.118 178.453 176.300 0.058 0.000 1.135 28 R CA 1.610 57.711 56.100 0.001 0.000 0.967 28 R CB -1.226 29.137 30.300 0.105 0.000 0.861 28 R HN 0.465 nan 8.270 nan 0.000 0.442 29 F N -0.132 119.810 119.950 -0.014 0.000 2.102 29 F HA -0.127 4.400 4.527 0.001 0.000 0.298 29 F C 1.527 177.212 175.800 -0.191 0.000 1.105 29 F CA 1.417 59.377 58.000 -0.067 0.000 1.239 29 F CB -0.736 38.270 39.000 0.009 0.000 0.991 29 F HN 0.004 nan 8.300 nan 0.000 0.474 30 F N 0.583 120.307 119.950 -0.377 0.000 2.234 30 F HA -0.171 4.356 4.527 0.001 0.000 0.299 30 F C 2.405 178.006 175.800 -0.332 0.000 1.087 30 F CA 0.801 58.507 58.000 -0.491 0.000 1.340 30 F CB -0.754 38.051 39.000 -0.324 0.000 1.031 30 F HN -0.015 nan 8.300 nan 0.000 0.500 31 I N -0.180 120.305 120.570 -0.142 0.000 2.163 31 I HA -0.300 3.871 4.170 0.001 0.000 0.243 31 I C 2.340 178.397 176.117 -0.100 0.000 1.085 31 I CA 1.678 62.892 61.300 -0.144 0.000 1.347 31 I CB -1.303 36.579 38.000 -0.197 0.000 1.044 31 I HN 0.171 nan 8.210 nan 0.000 0.408 32 L N -0.334 120.827 121.223 -0.103 0.000 2.217 32 L HA -0.121 4.219 4.340 0.001 0.000 0.211 32 L C 2.586 179.400 176.870 -0.094 0.000 1.107 32 L CA 0.385 55.185 54.840 -0.067 0.000 0.783 32 L CB -0.501 41.550 42.059 -0.013 0.000 0.919 32 L HN 0.002 nan 8.230 nan 0.000 0.442 33 V N -0.199 119.591 119.914 -0.206 0.000 2.261 33 V HA -0.286 3.835 4.120 0.001 0.000 0.246 33 V C 2.330 178.392 176.094 -0.053 0.000 1.047 33 V CA 1.580 63.776 62.300 -0.174 0.000 1.015 33 V CB -0.335 31.295 31.823 -0.321 0.000 0.642 33 V HN 0.260 nan 8.190 nan 0.000 0.446 34 L N -0.251 120.946 121.223 -0.043 0.000 2.201 34 L HA -0.092 4.249 4.340 0.001 0.000 0.212 34 L C 2.385 179.251 176.870 -0.007 0.000 1.105 34 L CA 1.546 56.383 54.840 -0.006 0.000 0.775 34 L CB -0.952 41.104 42.059 -0.005 0.000 0.913 34 L HN 0.402 nan 8.230 nan 0.000 0.440 35 E N -0.584 119.603 120.200 -0.021 0.000 2.150 35 E HA -0.180 4.170 4.350 0.001 0.000 0.193 35 E C 2.236 178.833 176.600 -0.005 0.000 0.985 35 E CA 1.097 57.488 56.400 -0.014 0.000 0.814 35 E CB -0.051 29.636 29.700 -0.021 0.000 0.752 35 E HN 0.498 nan 8.360 nan 0.000 0.466 36 I N 0.226 120.794 120.570 -0.004 0.000 2.400 36 I HA -0.050 4.121 4.170 0.001 0.000 0.248 36 I C 0.988 177.119 176.117 0.023 0.000 1.109 36 I CA 0.430 61.734 61.300 0.007 0.000 1.425 36 I CB 0.360 38.364 38.000 0.006 0.000 1.094 36 I HN -0.102 nan 8.210 nan 0.000 0.425 37 A N 0.818 123.657 122.820 0.033 0.000 2.984 37 A HA 0.429 4.750 4.320 0.001 0.000 0.320 37 A C -2.000 175.616 177.584 0.053 0.000 1.142 37 A CA -0.962 51.107 52.037 0.053 0.000 0.772 37 A CB -0.013 19.039 19.000 0.088 0.000 1.195 37 A HN -0.060 nan 8.150 nan 0.000 0.459 38 P HA -0.181 nan 4.420 nan 0.000 0.218 38 P C 1.572 178.896 177.300 0.040 0.000 1.148 38 P CA 1.848 64.967 63.100 0.032 0.000 0.822 38 P CB 0.199 31.911 31.700 0.020 0.000 0.784 39 A N 0.496 123.343 122.820 0.046 0.000 2.076 39 A HA -0.067 4.254 4.320 0.001 0.000 0.220 39 A C 2.362 179.982 177.584 0.061 0.000 1.160 39 A CA 1.785 53.852 52.037 0.049 0.000 0.653 39 A CB -1.402 17.631 19.000 0.055 0.000 0.801 39 A HN 0.244 nan 8.150 nan 0.000 0.455 40 A N -0.257 122.614 122.820 0.086 0.000 2.121 40 A HA -0.093 4.227 4.320 0.001 0.000 0.218 40 A C 1.991 179.660 177.584 0.142 0.000 1.154 40 A CA 1.628 53.726 52.037 0.102 0.000 0.679 40 A CB -0.429 18.673 19.000 0.170 0.000 0.795 40 A HN 0.584 nan 8.150 nan 0.000 0.458 41 K N 0.319 120.786 120.400 0.111 0.000 2.059 41 K HA -0.255 4.066 4.320 0.001 0.000 0.212 41 K C 1.025 177.653 176.600 0.047 0.000 1.050 41 K CA 1.994 58.335 56.287 0.091 0.000 0.927 41 K CB -0.315 32.202 32.500 0.029 0.000 0.714 41 K HN 0.468 nan 8.250 nan 0.000 0.447 42 D N 0.789 121.182 120.400 -0.011 0.000 2.265 42 D HA -0.164 4.477 4.640 0.001 0.000 0.208 42 D C 1.901 178.112 176.300 -0.148 0.000 0.977 42 D CA 0.888 54.849 54.000 -0.066 0.000 0.871 42 D CB -0.111 40.659 40.800 -0.050 0.000 0.925 42 D HN 0.349 nan 8.370 nan 0.000 0.485 43 L N -0.674 120.406 121.223 -0.238 0.000 2.217 43 L HA -0.032 4.309 4.340 0.001 0.000 0.211 43 L C 0.527 176.994 176.870 -0.672 0.000 1.107 43 L CA 0.402 54.950 54.840 -0.486 0.000 0.783 43 L CB -0.267 41.379 42.059 -0.688 0.000 0.919 43 L HN -0.133 nan 8.230 nan 0.000 0.442 44 F N 0.269 120.001 119.950 -0.363 0.000 2.404 44 F HA 0.102 4.630 4.527 0.001 0.000 0.358 44 F C 1.674 177.063 175.800 -0.685 0.000 1.120 44 F CA -0.403 57.194 58.000 -0.672 0.000 1.144 44 F CB 1.080 39.590 39.000 -0.818 0.000 1.133 44 F HN -0.088 nan 8.300 nan 0.000 0.495 45 S N 3.280 118.670 115.700 -0.517 0.000 2.370 45 S HA -0.282 4.189 4.470 0.001 0.000 0.226 45 S C 1.595 176.064 174.600 -0.219 0.000 1.033 45 S CA 1.478 59.501 58.200 -0.295 0.000 1.011 45 S CB -0.968 62.140 63.200 -0.154 0.000 0.852 45 S HN 0.591 nan 8.310 nan 0.000 0.457 46 F N 0.560 120.479 119.950 -0.051 0.000 2.797 46 F HA 0.520 5.048 4.527 0.001 0.000 0.302 46 F C 1.399 177.129 175.800 -0.118 0.000 1.130 46 F CA -0.549 57.403 58.000 -0.080 0.000 1.387 46 F CB -0.460 38.486 39.000 -0.089 0.000 1.107 46 F HN 0.113 nan 8.300 nan 0.000 0.577 47 L N -0.322 120.803 121.223 -0.164 0.000 2.537 47 L HA 0.235 4.575 4.340 0.001 0.000 0.224 47 L C 0.854 177.682 176.870 -0.070 0.000 1.065 47 L CA -0.166 54.612 54.840 -0.104 0.000 0.860 47 L CB -0.235 41.709 42.059 -0.193 0.000 1.086 47 L HN -0.111 nan 8.230 nan 0.000 0.482 48 K N 1.346 121.690 120.400 -0.093 0.000 2.485 48 K HA 0.170 4.491 4.320 0.001 0.000 0.277 48 K C 0.961 177.542 176.600 -0.033 0.000 0.990 48 K CA 0.708 56.958 56.287 -0.062 0.000 0.994 48 K CB 0.151 32.604 32.500 -0.078 0.000 0.906 48 K HN 0.219 nan 8.250 nan 0.000 0.488 49 G N 2.000 110.785 108.800 -0.025 0.000 2.366 49 G HA2 -0.281 3.680 3.960 0.001 0.000 0.299 49 G HA3 -0.281 3.680 3.960 0.001 0.000 0.299 49 G C -0.020 174.876 174.900 -0.007 0.000 1.020 49 G CA 0.846 45.938 45.100 -0.014 0.000 1.026 49 G HN 0.742 nan 8.290 nan 0.000 0.512 50 T N -3.964 110.586 114.554 -0.007 0.000 2.903 50 T HA 0.765 5.116 4.350 0.001 0.000 0.299 50 T C 0.828 175.529 174.700 0.001 0.000 1.093 50 T CA 0.540 62.641 62.100 0.001 0.000 1.002 50 T CB 2.003 70.876 68.868 0.008 0.000 1.127 50 T HN 0.736 nan 8.240 nan 0.000 0.488 51 S N 0.718 116.422 115.700 0.006 0.000 2.355 51 S HA 0.145 4.616 4.470 0.001 0.000 0.216 51 S C 0.461 175.069 174.600 0.013 0.000 1.037 51 S CA 0.209 58.414 58.200 0.007 0.000 0.955 51 S CB -0.378 62.827 63.200 0.008 0.000 0.877 51 S HN 0.804 nan 8.310 nan 0.000 0.488 52 E N 1.145 121.358 120.200 0.022 0.000 2.222 52 E HA 0.429 4.780 4.350 0.001 0.000 0.267 52 E C -0.849 175.784 176.600 0.055 0.000 0.963 52 E CA -0.865 55.559 56.400 0.040 0.000 0.837 52 E CB 1.566 31.300 29.700 0.057 0.000 1.183 52 E HN 0.118 nan 8.360 nan 0.000 0.403 53 V N 3.426 123.385 119.914 0.075 0.000 2.599 53 V HA 0.044 4.164 4.120 0.001 0.000 0.300 53 V C -1.809 174.392 176.094 0.180 0.000 1.034 53 V CA -1.044 61.314 62.300 0.098 0.000 1.115 53 V CB -0.203 31.650 31.823 0.051 0.000 0.934 53 V HN 0.606 nan 8.190 nan 0.000 0.485 54 P HA 0.060 nan 4.420 nan 0.000 0.266 54 P C 0.051 177.402 177.300 0.085 0.000 1.195 54 P CA 0.034 63.174 63.100 0.068 0.000 0.768 54 P CB 0.584 32.303 31.700 0.032 0.000 0.838 55 Q N 1.579 121.342 119.800 -0.062 0.000 2.391 55 Q HA 0.076 4.417 4.340 0.001 0.000 0.211 55 Q C -0.026 175.903 176.000 -0.119 0.000 0.908 55 Q CA 0.871 56.548 55.803 -0.210 0.000 0.920 55 Q CB -0.126 28.381 28.738 -0.385 0.000 1.056 55 Q HN 0.535 nan 8.270 nan 0.000 0.523 56 N N 1.466 120.119 118.700 -0.078 0.000 2.599 56 N HA 0.090 4.831 4.740 0.001 0.000 0.309 56 N C -1.170 174.310 175.510 -0.051 0.000 1.743 56 N CA -0.164 52.845 53.050 -0.068 0.000 0.918 56 N CB 0.548 38.992 38.487 -0.072 0.000 1.339 56 N HN 0.049 nan 8.380 nan 0.000 0.493 57 N N 1.531 120.201 118.700 -0.050 0.000 2.426 57 N HA 0.226 4.967 4.740 0.001 0.000 0.275 57 N C -1.705 173.756 175.510 -0.081 0.000 1.019 57 N CA -1.985 51.029 53.050 -0.061 0.000 0.941 57 N CB 1.679 40.128 38.487 -0.064 0.000 1.123 57 N HN 0.065 nan 8.380 nan 0.000 0.486 58 P HA -0.048 nan 4.420 nan 0.000 0.221 58 P C 0.470 177.723 177.300 -0.077 0.000 1.150 58 P CA 1.113 64.182 63.100 -0.052 0.000 0.800 58 P CB 0.695 32.380 31.700 -0.025 0.000 0.787 59 E N 0.002 120.122 120.200 -0.133 0.000 2.046 59 E HA -0.078 4.273 4.350 0.001 0.000 0.190 59 E C 2.204 178.478 176.600 -0.542 0.000 0.982 59 E CA 0.466 56.746 56.400 -0.201 0.000 0.800 59 E CB -0.599 29.028 29.700 -0.121 0.000 0.756 59 E HN 0.181 nan 8.360 nan 0.000 0.449 60 L N 1.205 121.946 121.223 -0.803 0.000 2.042 60 L HA -0.273 4.067 4.340 0.001 0.000 0.210 60 L C 2.384 179.152 176.870 -0.171 0.000 1.076 60 L CA 1.542 55.815 54.840 -0.944 0.000 0.749 60 L CB -0.051 41.678 42.059 -0.551 0.000 0.893 60 L HN 0.122 nan 8.230 nan 0.000 0.432 61 Q N -0.566 119.186 119.800 -0.081 0.000 2.079 61 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 61 Q C 2.315 178.371 176.000 0.093 0.000 0.974 61 Q CA 1.553 57.380 55.803 0.040 0.000 0.840 61 Q CB -0.248 28.486 28.738 -0.005 0.000 0.898 61 Q HN 0.719 nan 8.270 nan 0.000 0.430 62 A N 0.369 123.226 122.820 0.060 0.000 1.873 62 A HA -0.250 4.070 4.320 0.001 0.000 0.215 62 A C 1.788 179.491 177.584 0.199 0.000 1.186 62 A CA 1.880 53.987 52.037 0.117 0.000 0.616 62 A CB -0.857 18.197 19.000 0.090 0.000 0.823 62 A HN 0.497 nan 8.150 nan 0.000 0.442 63 H N 0.052 119.217 119.070 0.157 0.000 2.267 63 H HA -0.020 4.537 4.556 0.001 0.000 0.297 63 H C 2.128 177.710 175.328 0.423 0.000 1.080 63 H CA 2.494 58.732 56.048 0.318 0.000 1.278 63 H CB -0.367 29.655 29.762 0.433 0.000 1.365 63 H HN 0.356 nan 8.280 nan 0.000 0.489 64 A N -0.039 123.019 122.820 0.397 0.000 1.969 64 A HA -0.011 4.310 4.320 0.001 0.000 0.218 64 A C 2.649 180.455 177.584 0.371 0.000 1.169 64 A CA 1.335 53.646 52.037 0.456 0.000 0.635 64 A CB -1.303 18.142 19.000 0.742 0.000 0.810 64 A HN 0.655 nan 8.150 nan 0.000 0.445 65 G N -0.272 108.726 108.800 0.331 0.000 2.408 65 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 65 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 65 G C 1.653 176.765 174.900 0.353 0.000 1.150 65 G CA 1.128 46.452 45.100 0.374 0.000 0.776 65 G HN 0.552 nan 8.290 nan 0.000 0.542 66 K N 0.012 120.557 120.400 0.242 0.000 2.057 66 K HA 0.061 4.381 4.320 0.001 0.000 0.206 66 K C 2.562 179.261 176.600 0.164 0.000 1.050 66 K CA 0.754 57.159 56.287 0.196 0.000 0.935 66 K CB -0.329 32.261 32.500 0.150 0.000 0.715 66 K HN 0.166 nan 8.250 nan 0.000 0.439 67 V N 0.725 120.701 119.914 0.102 0.000 2.252 67 V HA -0.266 3.854 4.120 0.001 0.000 0.249 67 V C 1.946 178.060 176.094 0.033 0.000 1.056 67 V CA 1.851 64.169 62.300 0.031 0.000 1.022 67 V CB -0.537 31.251 31.823 -0.059 0.000 0.641 67 V HN 0.163 nan 8.190 nan 0.000 0.445 68 F N 0.303 120.219 119.950 -0.056 0.000 2.186 68 F HA -0.102 4.426 4.527 0.001 0.000 0.299 68 F C 2.393 178.312 175.800 0.199 0.000 1.090 68 F CA 1.912 59.900 58.000 -0.019 0.000 1.307 68 F CB -0.475 38.279 39.000 -0.410 0.000 1.019 68 F HN 0.035 nan 8.300 nan 0.000 0.489 69 K N 0.609 121.257 120.400 0.414 0.000 2.057 69 K HA -0.136 4.185 4.320 0.001 0.000 0.207 69 K C 1.938 178.562 176.600 0.041 0.000 1.049 69 K CA 1.255 57.687 56.287 0.242 0.000 0.931 69 K CB -0.294 32.367 32.500 0.268 0.000 0.714 69 K HN 0.229 nan 8.250 nan 0.000 0.440 70 L N -0.004 121.249 121.223 0.049 0.000 2.093 70 L HA -0.135 4.206 4.340 0.001 0.000 0.208 70 L C 2.220 179.046 176.870 -0.075 0.000 1.085 70 L CA 0.556 55.375 54.840 -0.034 0.000 0.755 70 L CB -0.299 41.760 42.059 0.000 0.000 0.904 70 L HN 0.023 nan 8.230 nan 0.000 0.435 71 V N -0.619 119.290 119.914 -0.008 0.000 2.358 71 V HA -0.317 3.804 4.120 0.001 0.000 0.246 71 V C 2.298 178.290 176.094 -0.170 0.000 1.047 71 V CA 1.883 64.174 62.300 -0.015 0.000 1.035 71 V CB -0.687 31.243 31.823 0.178 0.000 0.658 71 V HN 0.473 nan 8.190 nan 0.000 0.452 72 Y N 1.656 121.771 120.300 -0.309 0.000 2.165 72 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 72 Y C 2.372 178.008 175.900 -0.439 0.000 1.155 72 Y CA 2.091 59.870 58.100 -0.536 0.000 1.164 72 Y CB -0.415 37.621 38.460 -0.708 0.000 0.978 72 Y HN 0.361 nan 8.280 nan 0.000 0.513 73 E N 0.257 119.907 120.200 -0.916 0.000 2.150 73 E HA -0.130 4.221 4.350 0.001 0.000 0.193 73 E C 2.361 178.670 176.600 -0.484 0.000 0.985 73 E CA 0.792 56.701 56.400 -0.818 0.000 0.814 73 E CB -0.259 29.136 29.700 -0.508 0.000 0.752 73 E HN 0.625 nan 8.360 nan 0.000 0.466 74 A N 1.409 124.019 122.820 -0.350 0.000 1.898 74 A HA -0.090 4.231 4.320 0.001 0.000 0.216 74 A C 2.369 179.800 177.584 -0.256 0.000 1.181 74 A CA 1.567 53.457 52.037 -0.246 0.000 0.620 74 A CB -0.510 18.379 19.000 -0.186 0.000 0.819 74 A HN 0.290 nan 8.150 nan 0.000 0.442 75 A N -0.357 122.273 122.820 -0.316 0.000 1.969 75 A HA 0.016 4.337 4.320 0.001 0.000 0.218 75 A C 1.917 179.340 177.584 -0.268 0.000 1.169 75 A CA 1.442 53.308 52.037 -0.285 0.000 0.635 75 A CB -0.385 18.406 19.000 -0.348 0.000 0.810 75 A HN 0.397 nan 8.150 nan 0.000 0.445 76 I N -0.334 120.028 120.570 -0.346 0.000 2.353 76 I HA -0.185 3.986 4.170 0.001 0.000 0.248 76 I C 2.511 178.504 176.117 -0.206 0.000 1.119 76 I CA 1.478 62.611 61.300 -0.278 0.000 1.417 76 I CB -1.465 36.309 38.000 -0.378 0.000 1.078 76 I HN 0.503 nan 8.210 nan 0.000 0.421 77 Q N 0.750 120.416 119.800 -0.224 0.000 2.084 77 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 77 Q C 2.408 178.329 176.000 -0.130 0.000 0.978 77 Q CA 1.489 57.193 55.803 -0.165 0.000 0.844 77 Q CB -0.014 28.625 28.738 -0.165 0.000 0.898 77 Q HN 0.425 nan 8.270 nan 0.000 0.426 78 L N 0.542 121.683 121.223 -0.135 0.000 2.083 78 L HA -0.186 4.155 4.340 0.001 0.000 0.209 78 L C 2.613 179.427 176.870 -0.094 0.000 1.083 78 L CA 1.247 56.023 54.840 -0.107 0.000 0.752 78 L CB -0.444 41.550 42.059 -0.109 0.000 0.899 78 L HN 0.343 nan 8.230 nan 0.000 0.433 79 E N 0.197 120.334 120.200 -0.104 0.000 2.028 79 E HA -0.169 4.182 4.350 0.001 0.000 0.191 79 E C 2.241 178.798 176.600 -0.072 0.000 0.988 79 E CA 1.586 57.935 56.400 -0.085 0.000 0.799 79 E CB 0.084 29.731 29.700 -0.088 0.000 0.755 79 E HN 0.268 nan 8.360 nan 0.000 0.447 80 V N 0.835 120.702 119.914 -0.078 0.000 2.270 80 V HA -0.212 3.908 4.120 0.001 0.000 0.245 80 V C 2.584 178.642 176.094 -0.060 0.000 1.043 80 V CA 2.435 64.695 62.300 -0.067 0.000 1.014 80 V CB -0.596 31.181 31.823 -0.077 0.000 0.645 80 V HN 0.549 nan 8.190 nan 0.000 0.447 81 T N -4.151 110.363 114.554 -0.066 0.000 3.001 81 T HA 0.377 4.728 4.350 0.001 0.000 0.251 81 T C 1.535 176.203 174.700 -0.053 0.000 1.040 81 T CA 1.091 63.157 62.100 -0.057 0.000 0.985 81 T CB 1.010 69.842 68.868 -0.061 0.000 1.011 81 T HN 0.929 nan 8.240 nan 0.000 0.509 82 G N 1.049 109.814 108.800 -0.058 0.000 2.225 82 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 82 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 82 G C 0.235 175.101 174.900 -0.057 0.000 0.988 82 G CA 0.632 45.700 45.100 -0.054 0.000 0.625 82 G HN 1.627 nan 8.290 nan 0.000 0.527 83 V N -3.126 116.751 119.914 -0.062 0.000 3.156 83 V HA 0.918 5.039 4.120 0.001 0.000 0.311 83 V C 0.064 176.112 176.094 -0.077 0.000 1.208 83 V CA -0.977 61.284 62.300 -0.064 0.000 1.063 83 V CB 2.070 33.860 31.823 -0.055 0.000 1.098 83 V HN 0.624 nan 8.190 nan 0.000 0.452 84 V N 1.541 121.409 119.914 -0.077 0.000 2.347 84 V HA 0.427 4.548 4.120 0.001 0.000 0.280 84 V C 0.060 176.109 176.094 -0.074 0.000 1.021 84 V CA -0.488 61.759 62.300 -0.087 0.000 0.847 84 V CB 1.257 33.023 31.823 -0.095 0.000 0.990 84 V HN 0.730 nan 8.190 nan 0.000 0.444 85 V N 4.289 124.162 119.914 -0.069 0.000 2.555 85 V HA 0.171 4.292 4.120 0.001 0.000 0.286 85 V C 0.774 176.838 176.094 -0.050 0.000 1.044 85 V CA -0.165 62.102 62.300 -0.055 0.000 1.026 85 V CB 1.074 32.866 31.823 -0.051 0.000 0.981 85 V HN 0.927 nan 8.190 nan 0.000 0.480 86 T N 5.431 119.961 114.554 -0.041 0.000 2.761 86 T HA 0.396 4.747 4.350 0.001 0.000 0.296 86 T C -0.125 174.561 174.700 -0.023 0.000 0.934 86 T CA -0.499 61.582 62.100 -0.032 0.000 1.091 86 T CB 0.528 69.379 68.868 -0.028 0.000 0.896 86 T HN 0.942 nan 8.240 nan 0.000 0.515 87 D N 2.085 122.475 120.400 -0.017 0.000 2.758 87 D HA 0.599 5.239 4.640 0.001 0.000 0.262 87 D C 1.359 177.660 176.300 0.000 0.000 1.113 87 D CA -0.809 53.185 54.000 -0.011 0.000 1.114 87 D CB 0.182 40.973 40.800 -0.015 0.000 1.363 87 D HN 0.337 nan 8.370 nan 0.000 0.617 88 A N -0.389 122.433 122.820 0.005 0.000 1.877 88 A HA -0.118 4.203 4.320 0.001 0.000 0.216 88 A C 2.096 179.693 177.584 0.022 0.000 1.186 88 A CA 2.419 54.464 52.037 0.013 0.000 0.620 88 A CB -1.462 17.546 19.000 0.013 0.000 0.822 88 A HN 0.601 nan 8.150 nan 0.000 0.443 89 T N 0.318 114.887 114.554 0.024 0.000 2.720 89 T HA -0.103 4.247 4.350 0.001 0.000 0.268 89 T C 1.695 176.423 174.700 0.047 0.000 1.037 89 T CA 1.623 63.745 62.100 0.037 0.000 1.144 89 T CB -0.357 68.530 68.868 0.033 0.000 0.864 89 T HN 0.381 nan 8.240 nan 0.000 0.444 90 L N -0.059 121.182 121.223 0.031 0.000 2.341 90 L HA 0.065 4.406 4.340 0.001 0.000 0.214 90 L C 2.537 179.434 176.870 0.045 0.000 1.115 90 L CA 0.894 55.755 54.840 0.037 0.000 0.820 90 L CB -0.302 41.761 42.059 0.006 0.000 0.944 90 L HN 0.179 nan 8.230 nan 0.000 0.452 91 K N 0.170 120.590 120.400 0.033 0.000 2.031 91 K HA -0.159 4.162 4.320 0.001 0.000 0.205 91 K C 1.839 178.468 176.600 0.049 0.000 1.049 91 K CA 1.460 57.767 56.287 0.033 0.000 0.939 91 K CB -0.181 32.332 32.500 0.020 0.000 0.717 91 K HN 0.124 nan 8.250 nan 0.000 0.438 92 N N 1.166 119.896 118.700 0.050 0.000 2.104 92 N HA -0.167 4.574 4.740 0.001 0.000 0.190 92 N C 1.619 177.174 175.510 0.076 0.000 1.024 92 N CA 0.853 53.936 53.050 0.054 0.000 0.853 92 N CB -0.101 38.416 38.487 0.050 0.000 1.008 92 N HN -0.023 nan 8.380 nan 0.000 0.424 93 L N -0.022 121.266 121.223 0.109 0.000 2.141 93 L HA 0.098 4.439 4.340 0.001 0.000 0.209 93 L C 2.102 179.135 176.870 0.273 0.000 1.094 93 L CA 1.631 56.584 54.840 0.189 0.000 0.763 93 L CB -1.124 41.063 42.059 0.213 0.000 0.908 93 L HN 0.296 nan 8.230 nan 0.000 0.437 94 G N -1.676 107.238 108.800 0.191 0.000 2.402 94 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 94 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 94 G C 1.685 176.674 174.900 0.148 0.000 1.162 94 G CA 0.981 46.191 45.100 0.183 0.000 0.777 94 G HN 0.536 nan 8.290 nan 0.000 0.539 95 S N 0.627 116.383 115.700 0.092 0.000 2.371 95 S HA -0.133 4.338 4.470 0.001 0.000 0.224 95 S C 2.518 177.137 174.600 0.031 0.000 1.029 95 S CA 1.637 59.870 58.200 0.056 0.000 0.978 95 S CB -0.728 62.494 63.200 0.038 0.000 0.833 95 S HN 0.727 nan 8.310 nan 0.000 0.466 96 V N 1.650 121.565 119.914 0.001 0.000 2.343 96 V HA -0.209 3.911 4.120 0.001 0.000 0.247 96 V C 2.214 178.208 176.094 -0.167 0.000 1.051 96 V CA 2.368 64.615 62.300 -0.088 0.000 1.036 96 V CB -1.523 30.220 31.823 -0.133 0.000 0.654 96 V HN 0.567 nan 8.190 nan 0.000 0.451 97 H N -0.269 118.839 119.070 0.064 0.000 2.421 97 H HA -0.006 4.551 4.556 0.001 0.000 0.298 97 H C 2.262 177.622 175.328 0.054 0.000 1.087 97 H CA 1.963 58.049 56.048 0.063 0.000 1.330 97 H CB -0.237 29.609 29.762 0.140 0.000 1.388 97 H HN 0.396 nan 8.280 nan 0.000 0.526 98 V N -0.401 119.589 119.914 0.126 0.000 2.379 98 V HA -0.220 3.901 4.120 0.001 0.000 0.245 98 V C 2.225 178.341 176.094 0.036 0.000 1.044 98 V CA 1.829 64.184 62.300 0.091 0.000 1.036 98 V CB -0.377 31.494 31.823 0.081 0.000 0.664 98 V HN 0.408 nan 8.190 nan 0.000 0.453 99 S N -0.074 115.628 115.700 0.004 0.000 2.374 99 S HA -0.188 4.283 4.470 0.001 0.000 0.227 99 S C 1.804 176.377 174.600 -0.045 0.000 1.037 99 S CA 1.275 59.463 58.200 -0.021 0.000 1.024 99 S CB -0.245 62.935 63.200 -0.034 0.000 0.861 99 S HN 0.436 nan 8.310 nan 0.000 0.456 100 K N 0.403 120.758 120.400 -0.075 0.000 2.444 100 K HA 0.239 4.559 4.320 0.001 0.000 0.193 100 K C 1.241 177.777 176.600 -0.107 0.000 1.024 100 K CA 0.585 56.797 56.287 -0.125 0.000 1.077 100 K CB -0.393 31.981 32.500 -0.211 0.000 0.833 100 K HN 0.459 nan 8.250 nan 0.000 0.517 101 G N 0.918 109.698 108.800 -0.034 0.000 2.132 101 G HA2 -0.230 3.730 3.960 0.001 0.000 0.234 101 G HA3 -0.230 3.730 3.960 0.001 0.000 0.234 101 G C 0.040 174.982 174.900 0.070 0.000 0.989 101 G CA 0.112 45.217 45.100 0.008 0.000 0.676 101 G HN 0.106 nan 8.290 nan 0.000 0.522 102 V N 0.640 120.608 119.914 0.090 0.000 2.555 102 V HA 0.667 4.787 4.120 0.001 0.000 0.286 102 V C 0.861 177.181 176.094 0.376 0.000 1.044 102 V CA 0.324 62.758 62.300 0.223 0.000 1.026 102 V CB 1.146 33.079 31.823 0.183 0.000 0.981 102 V HN 1.157 nan 8.190 nan 0.000 0.480 103 A N 3.013 126.144 122.820 0.517 0.000 2.350 103 A HA 0.602 4.923 4.320 0.001 0.000 0.318 103 A C 0.734 178.532 177.584 0.356 0.000 1.132 103 A CA -0.577 51.620 52.037 0.266 0.000 0.811 103 A CB 0.857 19.892 19.000 0.058 0.000 1.313 103 A HN 0.725 nan 8.150 nan 0.000 0.454 104 D N 0.841 121.385 120.400 0.240 0.000 2.190 104 D HA -0.134 4.507 4.640 0.001 0.000 0.200 104 D C 1.886 178.351 176.300 0.273 0.000 0.992 104 D CA 1.990 56.125 54.000 0.225 0.000 0.854 104 D CB -0.235 40.585 40.800 0.035 0.000 0.936 104 D HN 0.619 nan 8.370 nan 0.000 0.462 105 A N -0.320 122.558 122.820 0.097 0.000 2.209 105 A HA -0.128 4.192 4.320 0.001 0.000 0.212 105 A C 1.513 179.105 177.584 0.014 0.000 1.158 105 A CA 0.894 52.942 52.037 0.019 0.000 0.742 105 A CB -0.737 18.207 19.000 -0.093 0.000 0.790 105 A HN 0.369 nan 8.150 nan 0.000 0.472 106 H N -2.670 116.509 119.070 0.180 0.000 2.512 106 H HA 0.099 4.656 4.556 0.001 0.000 0.279 106 H C 1.332 176.678 175.328 0.031 0.000 0.999 106 H CA 0.819 56.905 56.048 0.064 0.000 1.283 106 H CB -0.030 29.697 29.762 -0.059 0.000 1.421 106 H HN 0.562 nan 8.280 nan 0.000 0.554 107 F N 0.768 120.849 119.950 0.218 0.000 2.171 107 F HA -0.070 4.457 4.527 0.001 0.000 0.300 107 F C -0.601 175.341 175.800 0.237 0.000 1.090 107 F CA 0.635 58.788 58.000 0.255 0.000 1.293 107 F CB -1.175 37.942 39.000 0.195 0.000 1.013 107 F HN 0.158 nan 8.300 nan 0.000 0.486 108 P HA -0.135 nan 4.420 nan 0.000 0.218 108 P C 1.903 179.241 177.300 0.064 0.000 1.148 108 P CA 1.193 64.381 63.100 0.147 0.000 0.822 108 P CB -0.030 31.741 31.700 0.118 0.000 0.784 109 V N -0.396 119.568 119.914 0.084 0.000 2.237 109 V HA -0.198 3.923 4.120 0.001 0.000 0.245 109 V C 2.443 178.551 176.094 0.024 0.000 1.046 109 V CA 1.877 64.212 62.300 0.059 0.000 1.007 109 V CB -1.238 30.649 31.823 0.106 0.000 0.638 109 V HN -0.043 nan 8.190 nan 0.000 0.445 110 V N -0.075 119.867 119.914 0.047 0.000 2.515 110 V HA -0.254 3.867 4.120 0.001 0.000 0.250 110 V C 2.384 178.358 176.094 -0.198 0.000 1.058 110 V CA 2.180 64.519 62.300 0.064 0.000 1.064 110 V CB -0.705 31.227 31.823 0.180 0.000 0.675 110 V HN 0.570 nan 8.190 nan 0.000 0.461 111 K N 0.113 120.223 120.400 -0.483 0.000 2.026 111 K HA -0.211 4.109 4.320 0.001 0.000 0.208 111 K C 2.136 178.497 176.600 -0.398 0.000 1.048 111 K CA 1.624 57.353 56.287 -0.930 0.000 0.929 111 K CB -0.072 31.971 32.500 -0.762 0.000 0.713 111 K HN 0.348 nan 8.250 nan 0.000 0.439 112 E N 0.120 120.210 120.200 -0.183 0.000 2.204 112 E HA -0.119 4.232 4.350 0.001 0.000 0.194 112 E C 1.832 178.392 176.600 -0.066 0.000 0.989 112 E CA 1.032 57.375 56.400 -0.096 0.000 0.824 112 E CB -0.114 29.560 29.700 -0.043 0.000 0.756 112 E HN 0.451 nan 8.360 nan 0.000 0.477 113 A N 0.854 123.658 122.820 -0.025 0.000 1.968 113 A HA -0.061 4.260 4.320 0.001 0.000 0.217 113 A C 2.267 179.927 177.584 0.128 0.000 1.169 113 A CA 0.633 52.721 52.037 0.084 0.000 0.638 113 A CB -0.434 18.634 19.000 0.113 0.000 0.812 113 A HN 0.152 nan 8.150 nan 0.000 0.446 114 I N -0.410 120.124 120.570 -0.060 0.000 2.315 114 I HA -0.214 3.956 4.170 0.001 0.000 0.248 114 I C 2.300 178.250 176.117 -0.278 0.000 1.117 114 I CA 0.888 61.992 61.300 -0.326 0.000 1.404 114 I CB -0.199 37.395 38.000 -0.677 0.000 1.071 114 I HN 0.295 nan 8.210 nan 0.000 0.419 115 L N 0.334 121.443 121.223 -0.191 0.000 2.027 115 L HA -0.189 4.152 4.340 0.001 0.000 0.206 115 L C 2.499 179.321 176.870 -0.081 0.000 1.074 115 L CA 1.466 56.240 54.840 -0.110 0.000 0.745 115 L CB -0.527 41.520 42.059 -0.021 0.000 0.898 115 L HN 0.150 nan 8.230 nan 0.000 0.433 116 K N -0.657 119.701 120.400 -0.071 0.000 2.148 116 K HA -0.105 4.216 4.320 0.001 0.000 0.204 116 K C 2.054 178.619 176.600 -0.057 0.000 1.050 116 K CA 1.581 57.822 56.287 -0.076 0.000 0.942 116 K CB -0.185 32.283 32.500 -0.052 0.000 0.724 116 K HN 0.291 nan 8.250 nan 0.000 0.446 117 T N 1.882 116.431 114.554 -0.009 0.000 2.674 117 T HA -0.088 4.263 4.350 0.001 0.000 0.265 117 T C 1.810 176.479 174.700 -0.051 0.000 1.039 117 T CA 0.904 63.023 62.100 0.033 0.000 1.150 117 T CB -0.050 68.926 68.868 0.180 0.000 0.864 117 T HN 0.051 nan 8.240 nan 0.000 0.427 118 I N 1.548 122.043 120.570 -0.125 0.000 2.286 118 I HA -0.108 4.063 4.170 0.001 0.000 0.248 118 I C 2.424 178.523 176.117 -0.030 0.000 1.115 118 I CA 1.392 62.587 61.300 -0.175 0.000 1.392 118 I CB -0.925 36.775 38.000 -0.500 0.000 1.065 118 I HN 0.285 nan 8.210 nan 0.000 0.418 119 K N 1.609 121.980 120.400 -0.050 0.000 2.097 119 K HA -0.168 4.153 4.320 0.001 0.000 0.205 119 K C 1.837 178.359 176.600 -0.129 0.000 1.050 119 K CA 1.506 57.699 56.287 -0.157 0.000 0.938 119 K CB -0.051 32.154 32.500 -0.493 0.000 0.718 119 K HN 0.326 nan 8.250 nan 0.000 0.442 120 E N 0.007 120.144 120.200 -0.106 0.000 2.158 120 E HA -0.091 4.260 4.350 0.001 0.000 0.191 120 E C 1.964 178.530 176.600 -0.058 0.000 0.982 120 E CA 0.905 57.264 56.400 -0.069 0.000 0.823 120 E CB 0.143 29.818 29.700 -0.042 0.000 0.766 120 E HN 0.092 nan 8.360 nan 0.000 0.468 121 V N 1.526 121.372 119.914 -0.112 0.000 2.261 121 V HA -0.221 3.899 4.120 0.001 0.000 0.246 121 V C 2.518 178.576 176.094 -0.061 0.000 1.047 121 V CA 1.935 64.111 62.300 -0.207 0.000 1.015 121 V CB -0.403 31.214 31.823 -0.343 0.000 0.642 121 V HN 0.295 nan 8.190 nan 0.000 0.446 122 V N -1.636 118.289 119.914 0.019 0.000 3.129 122 V HA 0.363 4.484 4.120 0.001 0.000 0.259 122 V C 1.597 177.748 176.094 0.094 0.000 1.116 122 V CA 1.008 63.357 62.300 0.083 0.000 1.127 122 V CB -0.978 30.941 31.823 0.160 0.000 0.742 122 V HN 0.694 nan 8.190 nan 0.000 0.474 123 G N 1.153 109.995 108.800 0.071 0.000 2.634 123 G HA2 -0.379 3.582 3.960 0.001 0.000 0.318 123 G HA3 -0.379 3.582 3.960 0.001 0.000 0.318 123 G C 1.287 176.250 174.900 0.104 0.000 1.207 123 G CA 1.383 46.514 45.100 0.052 0.000 0.987 123 G HN 1.638 nan 8.290 nan 0.000 0.547 124 A N 0.039 122.911 122.820 0.086 0.000 2.172 124 A HA 0.174 4.495 4.320 0.001 0.000 0.216 124 A C 1.995 179.658 177.584 0.132 0.000 1.154 124 A CA 2.090 54.189 52.037 0.104 0.000 0.701 124 A CB -0.299 18.741 19.000 0.067 0.000 0.789 124 A HN 0.591 nan 8.150 nan 0.000 0.465 125 K N -1.548 118.933 120.400 0.136 0.000 2.458 125 K HA -0.011 4.310 4.320 0.001 0.000 0.194 125 K C -0.069 176.627 176.600 0.160 0.000 1.024 125 K CA -0.347 56.012 56.287 0.121 0.000 1.108 125 K CB 0.016 32.571 32.500 0.092 0.000 0.846 125 K HN 0.649 nan 8.250 nan 0.000 0.518 126 W N 2.547 123.864 121.300 0.029 0.000 2.202 126 W HA 0.024 4.684 4.660 0.001 0.000 0.332 126 W C 0.138 176.680 176.519 0.039 0.000 1.263 126 W CA 0.357 57.724 57.345 0.037 0.000 1.223 126 W CB 0.722 30.195 29.460 0.023 0.000 1.128 126 W HN -0.032 nan 8.180 nan 0.000 0.573 127 S N 3.035 118.245 115.700 -0.816 0.000 2.618 127 S HA 0.266 4.737 4.470 0.001 0.000 0.277 127 S C 0.105 174.008 174.600 -1.161 0.000 1.138 127 S CA -0.839 56.927 58.200 -0.723 0.000 0.844 127 S CB 1.921 64.923 63.200 -0.330 0.000 1.127 127 S HN 0.615 nan 8.310 nan 0.000 0.474 128 E N 0.572 120.366 120.200 -0.677 0.000 2.347 128 E HA -0.094 4.256 4.350 0.001 0.000 0.196 128 E C 1.462 177.884 176.600 -0.296 0.000 1.008 128 E CA 0.960 57.084 56.400 -0.459 0.000 0.852 128 E CB 0.019 29.608 29.700 -0.184 0.000 0.783 128 E HN 0.852 nan 8.360 nan 0.000 0.505 129 E N 0.306 120.349 120.200 -0.262 0.000 2.158 129 E HA -0.111 4.240 4.350 0.001 0.000 0.191 129 E C 1.998 178.520 176.600 -0.129 0.000 0.982 129 E CA 0.286 56.595 56.400 -0.151 0.000 0.823 129 E CB -0.030 29.601 29.700 -0.115 0.000 0.766 129 E HN 0.097 nan 8.360 nan 0.000 0.468 130 L N 1.264 122.369 121.223 -0.198 0.000 2.072 130 L HA -0.077 4.264 4.340 0.001 0.000 0.205 130 L C 2.014 178.935 176.870 0.084 0.000 1.079 130 L CA 1.911 56.719 54.840 -0.054 0.000 0.752 130 L CB -0.842 41.171 42.059 -0.076 0.000 0.906 130 L HN 0.264 nan 8.230 nan 0.000 0.436 131 N N -0.846 117.809 118.700 -0.074 0.000 2.061 131 N HA -0.260 4.481 4.740 0.001 0.000 0.193 131 N C 1.934 177.522 175.510 0.129 0.000 1.030 131 N CA 1.927 55.041 53.050 0.107 0.000 0.856 131 N CB -0.050 38.494 38.487 0.094 0.000 1.023 131 N HN 0.597 nan 8.380 nan 0.000 0.424 132 S N -0.006 115.715 115.700 0.036 0.000 2.428 132 S HA 0.066 4.537 4.470 0.001 0.000 0.230 132 S C 2.131 176.759 174.600 0.047 0.000 1.014 132 S CA 0.814 59.040 58.200 0.044 0.000 0.957 132 S CB -0.193 63.008 63.200 0.002 0.000 0.784 132 S HN 0.434 nan 8.310 nan 0.000 0.499 133 A N 0.867 123.704 122.820 0.027 0.000 1.873 133 A HA 0.060 4.381 4.320 0.001 0.000 0.215 133 A C 1.880 179.445 177.584 -0.031 0.000 1.186 133 A CA 1.206 53.219 52.037 -0.039 0.000 0.616 133 A CB -1.377 17.563 19.000 -0.100 0.000 0.823 133 A HN 0.745 nan 8.150 nan 0.000 0.442 134 W N 0.396 121.712 121.300 0.028 0.000 2.358 134 W HA -0.095 4.566 4.660 0.001 0.000 0.303 134 W C 2.677 179.231 176.519 0.057 0.000 1.208 134 W CA 1.873 59.243 57.345 0.042 0.000 1.274 134 W CB -0.807 28.679 29.460 0.042 0.000 1.138 134 W HN 0.251 nan 8.180 nan 0.000 0.515 135 T N 1.060 115.778 114.554 0.274 0.000 2.635 135 T HA -0.267 4.084 4.350 0.001 0.000 0.267 135 T C 1.709 176.507 174.700 0.164 0.000 1.040 135 T CA 2.012 64.228 62.100 0.194 0.000 1.156 135 T CB -0.612 68.338 68.868 0.135 0.000 0.863 135 T HN 0.053 nan 8.240 nan 0.000 0.430 136 I N 1.276 121.901 120.570 0.092 0.000 2.127 136 I HA -0.226 3.945 4.170 0.001 0.000 0.241 136 I C 2.979 179.114 176.117 0.031 0.000 1.075 136 I CA 1.336 62.661 61.300 0.042 0.000 1.334 136 I CB -0.608 37.390 38.000 -0.003 0.000 1.040 136 I HN 0.212 nan 8.210 nan 0.000 0.405 137 A N 0.101 122.924 122.820 0.005 0.000 1.908 137 A HA -0.299 4.022 4.320 0.001 0.000 0.218 137 A C 2.305 179.895 177.584 0.010 0.000 1.181 137 A CA 1.781 53.792 52.037 -0.044 0.000 0.627 137 A CB -1.150 17.763 19.000 -0.145 0.000 0.818 137 A HN 0.525 nan 8.150 nan 0.000 0.445 138 Y N 1.035 121.346 120.300 0.019 0.000 2.070 138 Y HA -0.270 4.281 4.550 0.001 0.000 0.280 138 Y C 2.096 178.016 175.900 0.033 0.000 1.148 138 Y CA 2.284 60.410 58.100 0.043 0.000 1.125 138 Y CB -0.343 38.165 38.460 0.080 0.000 0.975 138 Y HN 0.357 nan 8.280 nan 0.000 0.492 139 D N 0.005 120.504 120.400 0.165 0.000 2.116 139 D HA -0.183 4.457 4.640 0.001 0.000 0.193 139 D C 2.052 178.314 176.300 -0.064 0.000 0.998 139 D CA 1.698 55.741 54.000 0.071 0.000 0.836 139 D CB -0.210 40.650 40.800 0.101 0.000 0.951 139 D HN 0.445 nan 8.370 nan 0.000 0.449 140 E N -0.016 120.144 120.200 -0.067 0.000 2.106 140 E HA -0.102 4.249 4.350 0.001 0.000 0.192 140 E C 2.202 178.723 176.600 -0.132 0.000 0.984 140 E CA 0.138 56.483 56.400 -0.092 0.000 0.806 140 E CB -0.299 29.354 29.700 -0.079 0.000 0.750 140 E HN 0.257 nan 8.360 nan 0.000 0.458 141 L N 0.715 121.836 121.223 -0.170 0.000 2.072 141 L HA 0.020 4.360 4.340 0.001 0.000 0.205 141 L C 2.155 178.884 176.870 -0.236 0.000 1.079 141 L CA 1.854 56.579 54.840 -0.191 0.000 0.752 141 L CB -0.593 41.350 42.059 -0.194 0.000 0.906 141 L HN 0.018 nan 8.230 nan 0.000 0.436 142 A N -0.287 122.330 122.820 -0.338 0.000 1.972 142 A HA -0.169 4.152 4.320 0.001 0.000 0.219 142 A C 2.264 179.626 177.584 -0.370 0.000 1.169 142 A CA 1.964 53.771 52.037 -0.382 0.000 0.635 142 A CB -0.904 17.862 19.000 -0.390 0.000 0.810 142 A HN 0.523 nan 8.150 nan 0.000 0.446 143 I N -0.419 120.001 120.570 -0.250 0.000 2.286 143 I HA -0.224 3.946 4.170 0.001 0.000 0.248 143 I C 2.293 178.307 176.117 -0.171 0.000 1.115 143 I CA 1.132 62.314 61.300 -0.198 0.000 1.392 143 I CB -0.189 37.733 38.000 -0.131 0.000 1.065 143 I HN 0.180 nan 8.210 nan 0.000 0.418 144 V N 0.897 120.722 119.914 -0.147 0.000 2.307 144 V HA -0.264 3.857 4.120 0.001 0.000 0.245 144 V C 2.275 178.308 176.094 -0.103 0.000 1.045 144 V CA 1.751 63.986 62.300 -0.108 0.000 1.024 144 V CB -0.430 31.340 31.823 -0.089 0.000 0.651 144 V HN 0.303 nan 8.190 nan 0.000 0.449 145 I N -0.202 120.293 120.570 -0.126 0.000 2.127 145 I HA -0.303 3.867 4.170 0.001 0.000 0.241 145 I C 2.611 178.655 176.117 -0.122 0.000 1.075 145 I CA 1.848 63.097 61.300 -0.084 0.000 1.334 145 I CB -0.437 37.536 38.000 -0.045 0.000 1.040 145 I HN 0.240 nan 8.210 nan 0.000 0.405 146 K N 0.975 121.208 120.400 -0.278 0.000 2.160 146 K HA -0.225 4.096 4.320 0.001 0.000 0.206 146 K C 2.029 178.546 176.600 -0.138 0.000 1.047 146 K CA 1.597 57.712 56.287 -0.286 0.000 0.930 146 K CB -0.105 32.152 32.500 -0.405 0.000 0.720 146 K HN 0.418 nan 8.250 nan 0.000 0.450 147 K N 0.071 120.404 120.400 -0.111 0.000 2.305 147 K HA -0.038 4.283 4.320 0.001 0.000 0.199 147 K C 1.055 177.634 176.600 -0.035 0.000 1.047 147 K CA 0.914 57.161 56.287 -0.066 0.000 0.976 147 K CB 0.299 32.762 32.500 -0.063 0.000 0.765 147 K HN -0.027 nan 8.250 nan 0.000 0.474 148 E N 0.855 121.040 120.200 -0.026 0.000 2.371 148 E HA 0.013 4.364 4.350 0.001 0.000 0.194 148 E C 1.823 178.440 176.600 0.028 0.000 1.012 148 E CA 0.651 57.054 56.400 0.005 0.000 0.860 148 E CB -0.045 29.665 29.700 0.016 0.000 0.811 148 E HN 0.444 nan 8.360 nan 0.000 0.502 149 M N 0.407 120.025 119.600 0.031 0.000 2.160 149 M HA -0.104 4.377 4.480 0.001 0.000 0.264 149 M C 1.202 177.525 176.300 0.039 0.000 1.073 149 M CA 1.300 56.638 55.300 0.062 0.000 1.142 149 M CB -0.021 32.633 32.600 0.091 0.000 1.358 149 M HN -0.136 nan 8.290 nan 0.000 0.422 150 D N 0.316 120.724 120.400 0.012 0.000 2.310 150 D HA -0.122 4.519 4.640 0.001 0.000 0.212 150 D C 1.147 177.449 176.300 0.004 0.000 0.965 150 D CA 0.909 54.911 54.000 0.004 0.000 0.879 150 D CB -0.054 40.736 40.800 -0.017 0.000 0.921 150 D HN 0.244 nan 8.370 nan 0.000 0.510 151 D N -0.948 119.456 120.400 0.006 0.000 2.366 151 D HA 0.169 4.809 4.640 0.001 0.000 0.205 151 D C 1.703 178.011 176.300 0.013 0.000 1.022 151 D CA 0.224 54.228 54.000 0.006 0.000 0.868 151 D CB 0.415 41.216 40.800 0.002 0.000 0.953 151 D HN 0.142 nan 8.370 nan 0.000 0.514 152 A N 0.471 123.304 122.820 0.022 0.000 1.997 152 A HA 0.483 4.803 4.320 0.001 0.000 0.212 152 A C 1.355 178.954 177.584 0.025 0.000 1.178 152 A CA 0.643 52.696 52.037 0.027 0.000 0.698 152 A CB 0.123 19.146 19.000 0.039 0.000 0.842 152 A HN 0.178 nan 8.150 nan 0.000 0.458 153 A N 0.000 122.836 122.820 0.027 0.000 2.254 153 A HA 0.000 4.321 4.320 0.001 0.000 0.244 153 A CA 0.000 52.052 52.037 0.025 0.000 0.836 153 A CB 0.000 19.019 19.000 0.032 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486