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 2amt_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 R N 0.836 121.364 120.500 0.047 0.000 2.673 2 R HA 0.750 5.089 4.340 -0.003 0.000 0.281 2 R C -1.664 174.629 176.300 -0.013 0.000 0.991 2 R CA -0.918 55.185 56.100 0.005 0.000 0.896 2 R CB 3.025 33.297 30.300 -0.048 0.000 1.201 2 R HN 0.583 nan 8.270 nan 0.000 0.457 3 I N 0.754 121.320 120.570 -0.007 0.000 2.437 3 I HA 0.607 4.776 4.170 -0.003 0.000 0.298 3 I C -0.346 175.774 176.117 0.004 0.000 0.984 3 I CA -0.081 61.223 61.300 0.006 0.000 1.214 3 I CB 1.915 39.926 38.000 0.019 0.000 1.365 3 I HN 0.696 nan 8.210 nan 0.000 0.469 4 G N 5.414 114.228 108.800 0.023 0.000 2.638 4 G HA2 0.383 4.341 3.960 -0.003 0.000 0.302 4 G HA3 0.383 4.341 3.960 -0.003 0.000 0.302 4 G C -1.891 173.068 174.900 0.097 0.000 1.365 4 G CA -0.399 44.725 45.100 0.040 0.000 0.987 4 G HN 0.744 nan 8.290 nan 0.000 0.495 5 H N 0.443 119.521 119.070 0.014 0.000 2.529 5 H HA 0.698 5.252 4.556 -0.003 0.000 0.348 5 H C -0.613 174.748 175.328 0.055 0.000 1.079 5 H CA -0.414 55.654 56.048 0.033 0.000 1.198 5 H CB 1.987 31.765 29.762 0.028 0.000 1.521 5 H HN 0.771 nan 8.280 nan 0.000 0.514 6 G N 3.375 111.857 108.800 -0.530 0.000 2.495 6 G HA2 0.467 4.425 3.960 -0.003 0.000 0.318 6 G HA3 0.467 4.425 3.960 -0.003 0.000 0.318 6 G C -2.134 172.548 174.900 -0.363 0.000 1.257 6 G CA -0.580 44.329 45.100 -0.317 0.000 0.962 6 G HN 0.431 nan 8.290 nan 0.000 0.483 7 F N 1.630 121.433 119.950 -0.245 0.000 2.585 7 F HA 0.582 5.108 4.527 -0.003 0.000 0.319 7 F C -1.589 174.181 175.800 -0.050 0.000 1.165 7 F CA -0.882 57.050 58.000 -0.114 0.000 0.949 7 F CB 2.520 41.534 39.000 0.023 0.000 1.218 7 F HN 0.457 nan 8.300 nan 0.000 0.453 8 D N 3.813 123.795 120.400 -0.696 0.000 2.601 8 D HA 0.730 5.369 4.640 -0.003 0.000 0.230 8 D C -1.749 174.113 176.300 -0.730 0.000 1.106 8 D CA -0.281 53.389 54.000 -0.549 0.000 0.873 8 D CB 2.825 43.463 40.800 -0.269 0.000 1.515 8 D HN 0.323 nan 8.370 nan 0.000 0.468 9 V N 3.411 122.990 119.914 -0.559 0.000 2.686 9 V HA 0.417 4.536 4.120 -0.003 0.000 0.306 9 V C -0.967 174.821 176.094 -0.510 0.000 1.065 9 V CA -0.717 61.336 62.300 -0.411 0.000 0.894 9 V CB 2.052 33.733 31.823 -0.236 0.000 1.004 9 V HN 0.600 nan 8.190 nan 0.000 0.424 10 H N 2.333 121.298 119.070 -0.175 0.000 2.600 10 H HA 0.721 5.276 4.556 -0.003 0.000 0.357 10 H C 0.076 175.261 175.328 -0.240 0.000 1.106 10 H CA -0.241 55.705 56.048 -0.169 0.000 1.193 10 H CB 2.270 31.941 29.762 -0.152 0.000 1.594 10 H HN 0.822 nan 8.280 nan 0.000 0.526 11 A N 3.023 125.812 122.820 -0.053 0.000 2.322 11 A HA 0.396 4.714 4.320 -0.003 0.000 0.269 11 A C -0.478 177.066 177.584 -0.066 0.000 1.094 11 A CA -0.322 51.648 52.037 -0.112 0.000 0.807 11 A CB 0.024 18.995 19.000 -0.048 0.000 1.047 11 A HN 0.422 nan 8.150 nan 0.000 0.487 12 F N 0.580 120.576 119.950 0.076 0.000 2.471 12 F HA 0.505 5.031 4.527 -0.001 0.000 0.353 12 F C 1.171 177.000 175.800 0.048 0.000 1.113 12 F CA 0.690 58.738 58.000 0.080 0.000 1.262 12 F CB 1.099 40.174 39.000 0.125 0.000 1.146 12 F HN 0.728 nan 8.300 nan 0.000 0.578 13 G N 0.500 109.457 108.800 0.262 0.000 2.691 13 G HA2 0.554 4.512 3.960 -0.003 0.000 0.298 13 G HA3 0.554 4.512 3.960 -0.003 0.000 0.298 13 G C -0.449 174.499 174.900 0.081 0.000 1.471 13 G CA 0.100 45.276 45.100 0.126 0.000 0.912 13 G HN 1.137 nan 8.290 nan 0.000 0.553 14 G N 0.824 109.648 108.800 0.041 0.000 2.569 14 G HA2 0.077 4.035 3.960 -0.003 0.000 0.259 14 G HA3 0.077 4.035 3.960 -0.003 0.000 0.259 14 G C -0.243 174.660 174.900 0.006 0.000 1.263 14 G CA 0.604 45.713 45.100 0.015 0.000 0.928 14 G HN 1.044 nan 8.290 nan 0.000 0.572 15 E N -0.103 120.095 120.200 -0.003 0.000 2.235 15 E HA 0.604 4.953 4.350 -0.003 0.000 0.265 15 E C 0.983 177.586 176.600 0.004 0.000 0.940 15 E CA 0.218 56.608 56.400 -0.018 0.000 0.819 15 E CB 1.177 30.861 29.700 -0.027 0.000 1.206 15 E HN 0.961 nan 8.360 nan 0.000 0.409 16 G N 1.273 110.073 108.800 0.000 0.000 2.631 16 G HA2 0.308 4.267 3.960 -0.003 0.000 0.271 16 G HA3 0.308 4.267 3.960 -0.003 0.000 0.271 16 G C -1.937 172.973 174.900 0.016 0.000 1.302 16 G CA -0.698 44.423 45.100 0.035 0.000 1.002 16 G HN 0.418 nan 8.290 nan 0.000 0.519 17 P HA 0.332 nan 4.420 nan 0.000 0.276 17 P C -0.016 177.307 177.300 0.038 0.000 1.252 17 P CA -0.394 62.727 63.100 0.035 0.000 0.802 17 P CB 1.114 32.822 31.700 0.013 0.000 1.035 18 I N -1.396 119.204 120.570 0.049 0.000 2.612 18 I HA 0.502 4.671 4.170 -0.003 0.000 0.295 18 I C 0.048 176.149 176.117 -0.025 0.000 1.011 18 I CA -0.949 60.368 61.300 0.029 0.000 1.326 18 I CB 0.995 39.032 38.000 0.062 0.000 1.427 18 I HN 0.197 nan 8.210 nan 0.000 0.537 19 I N 5.624 126.168 120.570 -0.043 0.000 2.390 19 I HA 0.497 4.665 4.170 -0.003 0.000 0.283 19 I C -1.361 174.716 176.117 -0.066 0.000 1.016 19 I CA -0.500 60.769 61.300 -0.051 0.000 1.151 19 I CB 0.784 38.752 38.000 -0.052 0.000 1.293 19 I HN 0.549 nan 8.210 nan 0.000 0.458 20 I N 6.992 127.532 120.570 -0.051 0.000 2.447 20 I HA 0.520 4.689 4.170 -0.003 0.000 0.287 20 I C 0.779 176.895 176.117 -0.001 0.000 1.023 20 I CA -0.164 61.107 61.300 -0.047 0.000 1.083 20 I CB 1.943 39.908 38.000 -0.058 0.000 1.245 20 I HN 0.731 nan 8.210 nan 0.000 0.434 21 G N 4.332 113.137 108.800 0.008 0.000 2.221 21 G HA2 -0.028 3.931 3.960 -0.003 0.000 0.265 21 G HA3 -0.028 3.931 3.960 -0.003 0.000 0.265 21 G C 1.040 176.041 174.900 0.168 0.000 1.041 21 G CA 0.479 45.616 45.100 0.062 0.000 0.807 21 G HN 1.712 nan 8.290 nan 0.000 0.502 22 G N -3.061 105.805 108.800 0.110 0.000 2.184 22 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.264 22 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.264 22 G C 0.461 175.498 174.900 0.228 0.000 0.975 22 G CA 0.721 45.885 45.100 0.107 0.000 0.642 22 G HN 1.714 nan 8.290 nan 0.000 0.536 23 V N 1.411 121.456 119.914 0.219 0.000 2.370 23 V HA 0.455 4.573 4.120 -0.003 0.000 0.279 23 V C 0.820 176.938 176.094 0.040 0.000 1.029 23 V CA -0.721 61.691 62.300 0.186 0.000 0.870 23 V CB 1.358 33.256 31.823 0.126 0.000 0.984 23 V HN 0.360 nan 8.190 nan 0.000 0.451 24 R N 5.477 126.000 120.500 0.038 0.000 2.248 24 R HA 0.503 4.842 4.340 -0.003 0.000 0.337 24 R C -0.769 175.486 176.300 -0.075 0.000 1.085 24 R CA -0.057 56.034 56.100 -0.015 0.000 0.934 24 R CB 0.405 30.710 30.300 0.008 0.000 1.034 24 R HN 0.604 nan 8.270 nan 0.000 0.465 25 I N 5.231 125.714 120.570 -0.145 0.000 2.339 25 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 25 I C -2.070 174.000 176.117 -0.079 0.000 0.994 25 I CA -2.789 58.354 61.300 -0.262 0.000 1.191 25 I CB 1.737 39.462 38.000 -0.458 0.000 1.343 25 I HN 0.235 nan 8.210 nan 0.000 0.458 26 P HA 0.054 nan 4.420 nan 0.000 0.264 26 P C -1.351 176.033 177.300 0.139 0.000 1.193 26 P CA 0.420 63.549 63.100 0.049 0.000 0.763 26 P CB 0.225 31.955 31.700 0.050 0.000 0.810 27 Y N 0.578 120.843 120.300 -0.058 0.000 2.624 27 Y HA 0.131 4.681 4.550 -0.001 0.000 0.334 27 Y C 1.439 177.276 175.900 -0.105 0.000 1.155 27 Y CA -0.844 57.204 58.100 -0.086 0.000 1.046 27 Y CB 1.471 39.869 38.460 -0.103 0.000 1.316 27 Y HN 0.419 nan 8.280 nan 0.000 0.457 28 E N 2.037 121.745 120.200 -0.821 0.000 2.097 28 E HA -0.145 4.204 4.350 -0.003 0.000 0.196 28 E C -0.518 175.828 176.600 -0.423 0.000 1.000 28 E CA 1.449 57.476 56.400 -0.622 0.000 0.804 28 E CB 0.182 29.426 29.700 -0.760 0.000 0.740 28 E HN 0.557 nan 8.360 nan 0.000 0.454 29 K N -0.728 119.398 120.400 -0.458 0.000 2.281 29 K HA 0.484 4.802 4.320 -0.003 0.000 0.242 29 K C 0.045 176.710 176.600 0.107 0.000 0.971 29 K CA -0.470 55.732 56.287 -0.142 0.000 0.834 29 K CB 1.959 34.328 32.500 -0.218 0.000 1.181 29 K HN 0.051 nan 8.250 nan 0.000 0.435 30 G N 0.744 109.623 108.800 0.131 0.000 2.606 30 G HA2 0.597 4.555 3.960 -0.003 0.000 0.262 30 G HA3 0.597 4.555 3.960 -0.003 0.000 0.262 30 G C -0.959 174.100 174.900 0.264 0.000 1.394 30 G CA -0.793 44.405 45.100 0.164 0.000 1.044 30 G HN 0.345 nan 8.290 nan 0.000 0.553 31 L N 0.029 121.329 121.223 0.129 0.000 2.376 31 L HA 0.391 4.729 4.340 -0.003 0.000 0.275 31 L C -0.449 176.397 176.870 -0.039 0.000 0.987 31 L CA -0.515 54.362 54.840 0.063 0.000 0.828 31 L CB 2.133 44.177 42.059 -0.025 0.000 1.249 31 L HN 0.252 nan 8.230 nan 0.000 0.409 32 L N 3.739 124.951 121.223 -0.018 0.000 2.416 32 L HA 0.682 5.020 4.340 -0.003 0.000 0.272 32 L C 0.279 177.091 176.870 -0.098 0.000 1.161 32 L CA 0.187 55.000 54.840 -0.045 0.000 0.845 32 L CB 0.964 43.021 42.059 -0.002 0.000 1.119 32 L HN 0.801 nan 8.230 nan 0.000 0.464 33 A N 1.437 124.184 122.820 -0.121 0.000 2.581 33 A HA 0.268 4.586 4.320 -0.003 0.000 0.294 33 A C -0.169 177.368 177.584 -0.079 0.000 1.035 33 A CA -0.706 51.284 52.037 -0.078 0.000 0.684 33 A CB 0.540 19.372 19.000 -0.280 0.000 1.282 33 A HN 0.768 nan 8.150 nan 0.000 0.417 34 H N 0.766 119.852 119.070 0.027 0.000 2.562 34 H HA 0.058 4.612 4.556 -0.002 0.000 0.272 34 H C 1.165 176.507 175.328 0.022 0.000 1.019 34 H CA 1.260 57.323 56.048 0.026 0.000 1.160 34 H CB 0.113 29.899 29.762 0.040 0.000 1.334 34 H HN 0.743 nan 8.280 nan 0.000 0.611 35 S N 0.084 115.844 115.700 0.100 0.000 2.874 35 S HA 0.077 4.545 4.470 -0.003 0.000 0.318 35 S C 0.899 175.489 174.600 -0.016 0.000 1.109 35 S CA -0.425 57.818 58.200 0.071 0.000 0.878 35 S CB 1.497 64.807 63.200 0.183 0.000 1.307 35 S HN 0.157 nan 8.310 nan 0.000 0.592 36 D N -0.584 119.802 120.400 -0.022 0.000 2.317 36 D HA 0.199 4.837 4.640 -0.003 0.000 0.211 36 D C 1.314 177.506 176.300 -0.180 0.000 0.966 36 D CA 0.948 54.899 54.000 -0.082 0.000 0.876 36 D CB -0.883 39.881 40.800 -0.060 0.000 0.927 36 D HN 1.479 nan 8.370 nan 0.000 0.519 37 G N 0.315 108.927 108.800 -0.314 0.000 2.165 37 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.226 37 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.226 37 G C -0.462 174.146 174.900 -0.487 0.000 1.035 37 G CA -0.006 44.716 45.100 -0.630 0.000 0.744 37 G HN 0.449 nan 8.290 nan 0.000 0.501 38 D N 1.204 121.275 120.400 -0.547 0.000 2.483 38 D HA 0.358 4.997 4.640 -0.003 0.000 0.220 38 D C 2.120 178.142 176.300 -0.463 0.000 1.173 38 D CA 0.303 54.061 54.000 -0.403 0.000 0.964 38 D CB 0.720 41.360 40.800 -0.267 0.000 1.046 38 D HN 0.383 nan 8.370 nan 0.000 0.517 39 V N 2.675 122.484 119.914 -0.175 0.000 2.324 39 V HA -0.267 3.852 4.120 -0.003 0.000 0.250 39 V C 2.383 178.411 176.094 -0.110 0.000 1.060 39 V CA 1.801 64.039 62.300 -0.104 0.000 1.042 39 V CB -1.218 30.544 31.823 -0.101 0.000 0.650 39 V HN 0.445 nan 8.190 nan 0.000 0.450 40 A N 0.946 123.708 122.820 -0.096 0.000 1.865 40 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 40 A C 2.277 179.844 177.584 -0.029 0.000 1.191 40 A CA 2.319 54.320 52.037 -0.060 0.000 0.623 40 A CB -0.701 18.273 19.000 -0.044 0.000 0.826 40 A HN 0.565 nan 8.150 nan 0.000 0.444 41 L N -1.716 119.495 121.223 -0.021 0.000 2.240 41 L HA -0.107 4.231 4.340 -0.003 0.000 0.211 41 L C 2.472 179.429 176.870 0.146 0.000 1.106 41 L CA 0.994 55.859 54.840 0.042 0.000 0.793 41 L CB -0.695 41.389 42.059 0.043 0.000 0.927 41 L HN 0.547 nan 8.230 nan 0.000 0.446 42 H N -0.356 118.711 119.070 -0.005 0.000 2.326 42 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 42 H C 2.369 177.678 175.328 -0.031 0.000 1.081 42 H CA 0.792 56.841 56.048 0.001 0.000 1.334 42 H CB 0.210 29.989 29.762 0.028 0.000 1.385 42 H HN 0.369 nan 8.280 nan 0.000 0.504 43 A N 1.197 124.055 122.820 0.063 0.000 1.933 43 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 43 A C 2.302 179.867 177.584 -0.032 0.000 1.175 43 A CA 1.145 53.161 52.037 -0.034 0.000 0.628 43 A CB -0.588 18.351 19.000 -0.102 0.000 0.814 43 A HN 0.281 nan 8.150 nan 0.000 0.444 44 L N -0.126 121.091 121.223 -0.011 0.000 2.046 44 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 44 L C 2.476 179.348 176.870 0.003 0.000 1.077 44 L CA 2.804 57.634 54.840 -0.016 0.000 0.747 44 L CB -1.137 40.911 42.059 -0.019 0.000 0.896 44 L HN 0.384 nan 8.230 nan 0.000 0.432 45 T N -0.513 114.063 114.554 0.037 0.000 2.652 45 T HA -0.186 4.163 4.350 -0.003 0.000 0.267 45 T C 1.537 176.264 174.700 0.044 0.000 1.039 45 T CA 1.628 63.764 62.100 0.060 0.000 1.153 45 T CB -0.406 68.512 68.868 0.083 0.000 0.863 45 T HN 0.365 nan 8.240 nan 0.000 0.428 46 D N 1.122 121.536 120.400 0.025 0.000 2.123 46 D HA -0.025 4.613 4.640 -0.003 0.000 0.196 46 D C 2.337 178.638 176.300 0.002 0.000 0.992 46 D CA 1.234 55.241 54.000 0.011 0.000 0.833 46 D CB -0.486 40.317 40.800 0.004 0.000 0.954 46 D HN 0.402 nan 8.370 nan 0.000 0.455 47 A N 0.418 123.227 122.820 -0.018 0.000 1.877 47 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 47 A C 2.401 179.988 177.584 0.005 0.000 1.186 47 A CA 1.005 53.032 52.037 -0.017 0.000 0.620 47 A CB -0.764 18.213 19.000 -0.039 0.000 0.822 47 A HN 0.218 nan 8.150 nan 0.000 0.443 48 L N -0.799 120.436 121.223 0.020 0.000 2.056 48 L HA -0.128 4.211 4.340 -0.003 0.000 0.207 48 L C 2.496 179.390 176.870 0.040 0.000 1.078 48 L CA 0.979 55.854 54.840 0.058 0.000 0.749 48 L CB -0.460 41.672 42.059 0.122 0.000 0.901 48 L HN 0.341 nan 8.230 nan 0.000 0.433 49 L N -0.653 120.591 121.223 0.036 0.000 2.201 49 L HA -0.092 4.246 4.340 -0.003 0.000 0.212 49 L C 2.589 179.446 176.870 -0.021 0.000 1.105 49 L CA 1.046 55.890 54.840 0.006 0.000 0.775 49 L CB -0.957 41.103 42.059 0.003 0.000 0.913 49 L HN 0.319 nan 8.230 nan 0.000 0.440 50 G N -0.399 108.395 108.800 -0.011 0.000 2.402 50 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.216 50 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.216 50 G C 1.776 176.651 174.900 -0.041 0.000 1.162 50 G CA 0.699 45.794 45.100 -0.008 0.000 0.777 50 G HN 0.439 nan 8.290 nan 0.000 0.539 51 A N 0.929 123.709 122.820 -0.066 0.000 1.972 51 A HA 0.352 4.670 4.320 -0.003 0.000 0.219 51 A C 2.566 179.968 177.584 -0.302 0.000 1.169 51 A CA 2.014 53.970 52.037 -0.136 0.000 0.635 51 A CB -0.451 18.478 19.000 -0.118 0.000 0.810 51 A HN 0.782 nan 8.150 nan 0.000 0.446 52 A N -1.641 120.988 122.820 -0.318 0.000 2.251 52 A HA 0.508 4.827 4.320 -0.003 0.000 0.209 52 A C 1.379 178.906 177.584 -0.096 0.000 1.187 52 A CA 1.048 52.833 52.037 -0.421 0.000 0.823 52 A CB -0.920 17.941 19.000 -0.232 0.000 0.846 52 A HN 1.981 nan 8.150 nan 0.000 0.486 53 A N -1.206 121.573 122.820 -0.068 0.000 2.687 53 A HA -0.161 4.157 4.320 -0.003 0.000 0.299 53 A C 0.587 178.170 177.584 -0.002 0.000 1.497 53 A CA 1.198 53.227 52.037 -0.014 0.000 0.751 53 A CB -2.246 16.761 19.000 0.012 0.000 1.048 53 A HN 0.659 nan 8.150 nan 0.000 0.464 54 L N -1.061 120.152 121.223 -0.016 0.000 2.872 54 L HA 0.473 4.811 4.340 -0.003 0.000 0.245 54 L C 1.721 178.565 176.870 -0.044 0.000 1.211 54 L CA 0.513 55.337 54.840 -0.026 0.000 1.013 54 L CB -0.212 41.829 42.059 -0.030 0.000 1.326 54 L HN 1.392 nan 8.230 nan 0.000 0.525 55 G N 1.503 110.285 108.800 -0.030 0.000 2.652 55 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.278 55 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.278 55 G C -0.504 174.381 174.900 -0.025 0.000 1.263 55 G CA 0.255 45.337 45.100 -0.029 0.000 0.966 55 G HN 0.500 nan 8.290 nan 0.000 0.544 56 D N -1.669 118.707 120.400 -0.040 0.000 2.759 56 D HA 0.564 5.202 4.640 -0.003 0.000 0.321 56 D C 1.132 177.404 176.300 -0.047 0.000 1.267 56 D CA -0.103 53.881 54.000 -0.027 0.000 0.933 56 D CB 0.348 41.144 40.800 -0.006 0.000 1.431 56 D HN 0.846 nan 8.370 nan 0.000 0.504 57 I N 0.050 120.615 120.570 -0.009 0.000 2.335 57 I HA -0.058 4.110 4.170 -0.003 0.000 0.251 57 I C 1.886 178.033 176.117 0.050 0.000 1.129 57 I CA 2.024 63.353 61.300 0.050 0.000 1.402 57 I CB -0.243 37.770 38.000 0.021 0.000 1.069 57 I HN 0.599 nan 8.210 nan 0.000 0.424 58 G N 0.286 109.086 108.800 0.001 0.000 2.403 58 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.216 58 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.216 58 G C 1.615 176.491 174.900 -0.039 0.000 1.154 58 G CA 0.829 45.928 45.100 -0.001 0.000 0.784 58 G HN 0.292 nan 8.290 nan 0.000 0.538 59 K N -0.125 120.232 120.400 -0.071 0.000 2.057 59 K HA 0.022 4.340 4.320 -0.003 0.000 0.207 59 K C 2.246 178.737 176.600 -0.183 0.000 1.049 59 K CA 0.973 57.201 56.287 -0.098 0.000 0.931 59 K CB -0.479 31.969 32.500 -0.087 0.000 0.714 59 K HN 0.227 nan 8.250 nan 0.000 0.440 60 L N -0.489 120.539 121.223 -0.324 0.000 2.131 60 L HA 0.162 4.500 4.340 -0.003 0.000 0.206 60 L C 0.026 176.382 176.870 -0.858 0.000 1.087 60 L CA 1.311 55.742 54.840 -0.680 0.000 0.767 60 L CB 0.072 41.531 42.059 -1.001 0.000 0.917 60 L HN 0.097 nan 8.230 nan 0.000 0.441 61 F N 0.672 120.560 119.950 -0.103 0.000 2.564 61 F HA 0.444 4.969 4.527 -0.003 0.000 0.361 61 F C -2.158 173.624 175.800 -0.031 0.000 1.161 61 F CA -2.536 55.422 58.000 -0.071 0.000 1.198 61 F CB -0.167 38.759 39.000 -0.123 0.000 1.424 61 F HN -0.064 nan 8.300 nan 0.000 0.517 62 P HA 0.220 nan 4.420 nan 0.000 0.281 62 P C 0.137 177.476 177.300 0.064 0.000 1.281 62 P CA -0.355 62.776 63.100 0.053 0.000 0.811 62 P CB 1.610 33.320 31.700 0.016 0.000 1.154 63 D N -0.591 119.822 120.400 0.021 0.000 2.363 63 D HA -0.054 4.584 4.640 -0.003 0.000 0.220 63 D C 1.338 177.652 176.300 0.023 0.000 0.994 63 D CA 1.047 55.053 54.000 0.011 0.000 0.890 63 D CB -0.245 40.531 40.800 -0.039 0.000 0.906 63 D HN 0.383 nan 8.370 nan 0.000 0.530 64 T N 0.032 114.601 114.554 0.025 0.000 2.777 64 T HA -0.130 4.219 4.350 -0.003 0.000 0.266 64 T C 0.909 175.634 174.700 0.042 0.000 1.040 64 T CA 0.643 62.759 62.100 0.026 0.000 1.141 64 T CB 0.082 68.961 68.868 0.019 0.000 0.868 64 T HN -0.015 nan 8.240 nan 0.000 0.444 65 D N 1.984 122.424 120.400 0.068 0.000 2.313 65 D HA 0.189 4.827 4.640 -0.003 0.000 0.239 65 D C -1.528 174.834 176.300 0.103 0.000 1.142 65 D CA -2.531 51.526 54.000 0.095 0.000 0.847 65 D CB 1.740 42.626 40.800 0.145 0.000 1.082 65 D HN 0.049 nan 8.370 nan 0.000 0.480 66 P HA -0.030 nan 4.420 nan 0.000 0.229 66 P C 1.031 178.351 177.300 0.034 0.000 1.160 66 P CA 0.306 63.435 63.100 0.048 0.000 0.777 66 P CB 0.331 32.044 31.700 0.023 0.000 0.814 67 A N 0.515 123.359 122.820 0.041 0.000 1.869 67 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 67 A C 1.625 179.082 177.584 -0.211 0.000 1.203 67 A CA 1.663 53.650 52.037 -0.083 0.000 0.638 67 A CB -1.781 17.203 19.000 -0.026 0.000 0.831 67 A HN 0.195 nan 8.150 nan 0.000 0.450 68 F N 0.176 120.165 119.950 0.066 0.000 2.645 68 F HA 0.223 4.749 4.527 -0.003 0.000 0.300 68 F C 0.545 176.329 175.800 -0.027 0.000 1.115 68 F CA -0.084 57.917 58.000 0.002 0.000 1.355 68 F CB 0.200 39.184 39.000 -0.027 0.000 1.026 68 F HN -0.003 nan 8.300 nan 0.000 0.536 69 K N 0.464 120.931 120.400 0.110 0.000 2.416 69 K HA 0.312 4.630 4.320 -0.003 0.000 0.283 69 K C 1.157 177.779 176.600 0.036 0.000 1.037 69 K CA 0.716 57.048 56.287 0.074 0.000 0.995 69 K CB 0.371 32.908 32.500 0.061 0.000 0.938 69 K HN 0.384 nan 8.250 nan 0.000 0.475 70 G N 1.512 110.335 108.800 0.038 0.000 2.143 70 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.249 70 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.249 70 G C 0.082 174.984 174.900 0.004 0.000 0.981 70 G CA 0.093 45.202 45.100 0.016 0.000 0.665 70 G HN 0.787 nan 8.290 nan 0.000 0.528 71 A N 0.715 123.543 122.820 0.014 0.000 2.327 71 A HA 0.599 4.918 4.320 -0.003 0.000 0.283 71 A C 0.661 178.241 177.584 -0.007 0.000 1.127 71 A CA 0.268 52.311 52.037 0.010 0.000 0.810 71 A CB 0.501 19.544 19.000 0.071 0.000 1.066 71 A HN 0.721 nan 8.150 nan 0.000 0.492 72 D N 1.789 122.180 120.400 -0.014 0.000 2.363 72 D HA 0.055 4.694 4.640 -0.003 0.000 0.240 72 D C 0.697 176.987 176.300 -0.017 0.000 1.236 72 D CA 0.191 54.179 54.000 -0.019 0.000 0.927 72 D CB 0.697 41.474 40.800 -0.039 0.000 1.150 72 D HN 0.234 nan 8.370 nan 0.000 0.458 73 S N -0.052 115.656 115.700 0.014 0.000 2.428 73 S HA -0.086 4.382 4.470 -0.003 0.000 0.230 73 S C 1.841 176.448 174.600 0.011 0.000 1.014 73 S CA 0.469 58.706 58.200 0.063 0.000 0.957 73 S CB -0.093 63.183 63.200 0.126 0.000 0.784 73 S HN 0.439 nan 8.310 nan 0.000 0.499 74 R N 1.071 121.558 120.500 -0.022 0.000 2.092 74 R HA -0.011 4.327 4.340 -0.003 0.000 0.231 74 R C 2.211 178.503 176.300 -0.013 0.000 1.119 74 R CA 1.087 57.168 56.100 -0.032 0.000 0.970 74 R CB -0.169 30.077 30.300 -0.089 0.000 0.864 74 R HN 0.490 nan 8.270 nan 0.000 0.440 75 E N 0.628 120.819 120.200 -0.015 0.000 2.072 75 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 75 E C 2.021 178.614 176.600 -0.012 0.000 0.985 75 E CA 0.889 57.302 56.400 0.022 0.000 0.801 75 E CB 0.005 29.734 29.700 0.048 0.000 0.750 75 E HN 0.253 nan 8.360 nan 0.000 0.452 76 L N 0.478 121.614 121.223 -0.144 0.000 2.083 76 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 76 L C 2.513 179.337 176.870 -0.077 0.000 1.083 76 L CA 0.451 55.059 54.840 -0.387 0.000 0.752 76 L CB -0.332 41.396 42.059 -0.553 0.000 0.899 76 L HN 0.194 nan 8.230 nan 0.000 0.433 77 L N -0.119 121.108 121.223 0.006 0.000 2.027 77 L HA -0.168 4.171 4.340 -0.003 0.000 0.206 77 L C 2.734 179.691 176.870 0.146 0.000 1.074 77 L CA 1.684 56.571 54.840 0.078 0.000 0.745 77 L CB -0.433 41.651 42.059 0.043 0.000 0.898 77 L HN 0.067 nan 8.230 nan 0.000 0.433 78 R N -0.707 119.869 120.500 0.127 0.000 2.115 78 R HA -0.179 4.159 4.340 -0.003 0.000 0.230 78 R C 2.169 178.602 176.300 0.222 0.000 1.111 78 R CA 1.313 57.530 56.100 0.195 0.000 0.976 78 R CB -0.239 30.143 30.300 0.138 0.000 0.870 78 R HN 0.420 nan 8.270 nan 0.000 0.445 79 E N 0.988 121.294 120.200 0.176 0.000 2.072 79 E HA -0.078 4.271 4.350 -0.003 0.000 0.190 79 E C 1.764 178.473 176.600 0.182 0.000 0.982 79 E CA 1.445 57.954 56.400 0.182 0.000 0.803 79 E CB -0.103 29.683 29.700 0.142 0.000 0.755 79 E HN 0.263 nan 8.360 nan 0.000 0.453 80 A N 1.071 124.031 122.820 0.235 0.000 1.902 80 A HA -0.167 4.152 4.320 -0.003 0.000 0.217 80 A C 2.271 179.983 177.584 0.213 0.000 1.181 80 A CA 1.374 53.523 52.037 0.186 0.000 0.623 80 A CB -1.427 17.701 19.000 0.214 0.000 0.818 80 A HN 0.691 nan 8.150 nan 0.000 0.443 81 W N 1.810 123.141 121.300 0.051 0.000 2.358 81 W HA -0.277 4.381 4.660 -0.002 0.000 0.303 81 W C 2.458 179.007 176.519 0.051 0.000 1.208 81 W CA 1.804 59.177 57.345 0.046 0.000 1.274 81 W CB -0.058 29.428 29.460 0.043 0.000 1.138 81 W HN 0.539 nan 8.180 nan 0.000 0.515 82 R N 0.189 120.677 120.500 -0.021 0.000 2.092 82 R HA -0.050 4.289 4.340 -0.003 0.000 0.231 82 R C 2.228 178.448 176.300 -0.134 0.000 1.119 82 R CA 1.207 57.221 56.100 -0.143 0.000 0.970 82 R CB -0.961 29.333 30.300 -0.010 0.000 0.864 82 R HN 0.044 nan 8.270 nan 0.000 0.440 83 R N 0.475 120.941 120.500 -0.057 0.000 2.148 83 R HA 0.081 4.420 4.340 -0.003 0.000 0.223 83 R C 2.107 178.371 176.300 -0.060 0.000 1.088 83 R CA 1.093 57.161 56.100 -0.054 0.000 0.985 83 R CB -0.202 30.071 30.300 -0.044 0.000 0.880 83 R HN 0.315 nan 8.270 nan 0.000 0.451 84 I N 0.693 121.216 120.570 -0.077 0.000 2.233 84 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 84 I C 2.353 178.391 176.117 -0.132 0.000 1.093 84 I CA 1.315 62.590 61.300 -0.041 0.000 1.380 84 I CB -0.150 37.854 38.000 0.006 0.000 1.067 84 I HN 0.140 nan 8.210 nan 0.000 0.413 85 Q N 0.430 119.972 119.800 -0.430 0.000 2.224 85 Q HA -0.145 4.193 4.340 -0.003 0.000 0.203 85 Q C 2.363 178.221 176.000 -0.237 0.000 0.970 85 Q CA 1.426 56.969 55.803 -0.432 0.000 0.865 85 Q CB -0.197 28.157 28.738 -0.640 0.000 0.922 85 Q HN 0.570 nan 8.270 nan 0.000 0.445 86 A N 1.141 123.853 122.820 -0.179 0.000 2.067 86 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 86 A C 1.907 179.422 177.584 -0.115 0.000 1.158 86 A CA 1.086 53.050 52.037 -0.121 0.000 0.661 86 A CB -0.197 18.752 19.000 -0.085 0.000 0.801 86 A HN 0.121 nan 8.150 nan 0.000 0.452 87 K N -1.516 118.821 120.400 -0.105 0.000 2.418 87 K HA 0.127 4.446 4.320 -0.003 0.000 0.195 87 K C 0.892 177.289 176.600 -0.339 0.000 1.035 87 K CA 0.703 56.913 56.287 -0.127 0.000 1.003 87 K CB -0.088 32.434 32.500 0.037 0.000 0.793 87 K HN 0.641 nan 8.250 nan 0.000 0.494 88 G N -0.109 108.487 108.800 -0.341 0.000 2.148 88 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.157 88 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.157 88 G C -0.707 173.928 174.900 -0.441 0.000 1.012 88 G CA -0.491 44.374 45.100 -0.392 0.000 0.677 88 G HN 0.138 nan 8.290 nan 0.000 0.506 89 Y N 1.436 121.669 120.300 -0.111 0.000 2.387 89 Y HA 0.686 5.234 4.550 -0.003 0.000 0.330 89 Y C 1.095 176.932 175.900 -0.105 0.000 1.133 89 Y CA 0.030 58.085 58.100 -0.075 0.000 1.152 89 Y CB 1.783 40.217 38.460 -0.043 0.000 1.215 89 Y HN 0.290 nan 8.280 nan 0.000 0.466 90 T N -0.521 114.155 114.554 0.204 0.000 2.910 90 T HA 0.620 4.969 4.350 -0.003 0.000 0.287 90 T C -1.171 173.778 174.700 0.415 0.000 1.050 90 T CA -0.998 61.250 62.100 0.247 0.000 1.011 90 T CB 1.471 70.443 68.868 0.172 0.000 1.195 90 T HN 0.428 nan 8.240 nan 0.000 0.540 91 L N 1.377 122.885 121.223 0.476 0.000 2.276 91 L HA 0.636 4.975 4.340 -0.003 0.000 0.286 91 L C 1.077 178.052 176.870 0.175 0.000 1.061 91 L CA 0.281 55.311 54.840 0.318 0.000 0.807 91 L CB 0.713 42.850 42.059 0.129 0.000 1.177 91 L HN 0.969 nan 8.230 nan 0.000 0.429 92 G N 4.123 113.001 108.800 0.130 0.000 2.572 92 G HA2 0.028 3.986 3.960 -0.003 0.000 0.214 92 G HA3 0.028 3.986 3.960 -0.003 0.000 0.214 92 G C 0.067 175.004 174.900 0.061 0.000 1.246 92 G CA 0.594 45.748 45.100 0.090 0.000 0.835 92 G HN 0.749 nan 8.290 nan 0.000 0.551 93 N N -1.403 117.319 118.700 0.037 0.000 2.859 93 N HA 0.346 5.084 4.740 -0.003 0.000 0.250 93 N C -1.290 174.216 175.510 -0.007 0.000 1.341 93 N CA -0.166 52.891 53.050 0.012 0.000 0.881 93 N CB 1.983 40.481 38.487 0.019 0.000 1.516 93 N HN 0.679 nan 8.380 nan 0.000 0.503 94 V N -1.989 117.909 119.914 -0.026 0.000 2.864 94 V HA 0.781 4.900 4.120 -0.003 0.000 0.314 94 V C -1.096 174.988 176.094 -0.017 0.000 1.073 94 V CA -0.573 61.709 62.300 -0.031 0.000 0.956 94 V CB 1.695 33.479 31.823 -0.065 0.000 1.023 94 V HN 0.846 nan 8.190 nan 0.000 0.435 95 D N 1.562 121.957 120.400 -0.009 0.000 2.863 95 D HA 0.636 5.275 4.640 -0.003 0.000 0.245 95 D C -1.282 175.017 176.300 -0.002 0.000 1.211 95 D CA -0.161 53.838 54.000 -0.002 0.000 0.888 95 D CB 2.191 42.997 40.800 0.010 0.000 1.483 95 D HN 0.607 nan 8.370 nan 0.000 0.533 96 V N 2.955 122.865 119.914 -0.006 0.000 2.495 96 V HA 0.565 4.683 4.120 -0.003 0.000 0.298 96 V C 0.033 176.126 176.094 -0.001 0.000 1.031 96 V CA -0.586 61.709 62.300 -0.009 0.000 0.871 96 V CB 2.000 33.811 31.823 -0.019 0.000 0.988 96 V HN 0.656 nan 8.190 nan 0.000 0.432 97 T N 5.935 120.492 114.554 0.005 0.000 2.977 97 T HA 0.539 4.888 4.350 -0.003 0.000 0.346 97 T C -0.135 174.566 174.700 0.002 0.000 1.140 97 T CA -0.124 61.984 62.100 0.013 0.000 1.040 97 T CB 0.216 69.106 68.868 0.036 0.000 1.046 97 T HN 0.392 nan 8.240 nan 0.000 0.494 98 I N 3.745 124.308 120.570 -0.011 0.000 2.471 98 I HA 0.284 4.452 4.170 -0.003 0.000 0.286 98 I C 0.136 176.240 176.117 -0.021 0.000 1.079 98 I CA -0.257 61.027 61.300 -0.026 0.000 1.398 98 I CB 0.531 38.515 38.000 -0.028 0.000 1.403 98 I HN 0.488 nan 8.210 nan 0.000 0.530 99 I N 6.983 127.533 120.570 -0.032 0.000 2.347 99 I HA 0.583 4.751 4.170 -0.003 0.000 0.283 99 I C 0.044 176.129 176.117 -0.052 0.000 1.058 99 I CA -0.064 61.216 61.300 -0.034 0.000 1.202 99 I CB 0.756 38.743 38.000 -0.021 0.000 1.386 99 I HN 0.658 nan 8.210 nan 0.000 0.475 100 A N 4.346 127.146 122.820 -0.035 0.000 2.488 100 A HA 0.454 4.773 4.320 -0.003 0.000 0.295 100 A C 0.111 177.698 177.584 0.005 0.000 1.045 100 A CA -0.502 51.525 52.037 -0.017 0.000 0.703 100 A CB 1.949 20.936 19.000 -0.022 0.000 1.271 100 A HN 0.539 nan 8.150 nan 0.000 0.400 101 Q N 1.123 120.945 119.800 0.036 0.000 2.079 101 Q HA 0.338 4.676 4.340 -0.003 0.000 0.200 101 Q C 0.532 176.562 176.000 0.050 0.000 0.974 101 Q CA 2.280 58.111 55.803 0.048 0.000 0.840 101 Q CB 0.083 28.867 28.738 0.076 0.000 0.898 101 Q HN 1.528 nan 8.270 nan 0.000 0.430 102 A N -0.511 122.338 122.820 0.049 0.000 2.612 102 A HA 0.636 4.955 4.320 -0.003 0.000 0.293 102 A C -2.762 174.644 177.584 -0.297 0.000 1.075 102 A CA -1.314 50.712 52.037 -0.019 0.000 0.680 102 A CB 1.018 20.090 19.000 0.121 0.000 1.279 102 A HN 0.096 nan 8.150 nan 0.000 0.411 103 P HA 0.347 nan 4.420 nan 0.000 0.279 103 P C -0.725 176.559 177.300 -0.026 0.000 1.282 103 P CA -0.430 62.587 63.100 -0.138 0.000 0.788 103 P CB 0.486 32.117 31.700 -0.116 0.000 1.139 104 K N 0.530 120.959 120.400 0.049 0.000 2.412 104 K HA 0.087 4.405 4.320 -0.003 0.000 0.284 104 K C 1.186 177.862 176.600 0.127 0.000 1.046 104 K CA 0.472 56.800 56.287 0.068 0.000 0.999 104 K CB -0.177 32.364 32.500 0.068 0.000 0.941 104 K HN 0.264 nan 8.250 nan 0.000 0.474 105 M N 3.848 123.502 119.600 0.090 0.000 2.534 105 M HA 0.001 4.480 4.480 -0.003 0.000 0.263 105 M C 1.378 177.746 176.300 0.114 0.000 1.152 105 M CA 0.465 55.837 55.300 0.121 0.000 1.145 105 M CB -0.712 31.914 32.600 0.043 0.000 1.333 105 M HN 0.648 nan 8.290 nan 0.000 0.477 106 L N 2.062 123.311 121.223 0.043 0.000 2.042 106 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 106 L C -0.791 176.045 176.870 -0.056 0.000 1.076 106 L CA 2.240 57.078 54.840 -0.004 0.000 0.749 106 L CB -1.667 40.384 42.059 -0.013 0.000 0.893 106 L HN 0.100 nan 8.230 nan 0.000 0.432 107 P HA -0.116 nan 4.420 nan 0.000 0.222 107 P C 0.847 177.932 177.300 -0.357 0.000 1.147 107 P CA 1.463 64.394 63.100 -0.282 0.000 0.790 107 P CB -0.133 31.314 31.700 -0.423 0.000 0.780 108 H N -2.136 116.916 119.070 -0.030 0.000 2.592 108 H HA 0.244 4.799 4.556 -0.003 0.000 0.265 108 H C 1.965 177.261 175.328 -0.055 0.000 0.955 108 H CA 0.126 56.151 56.048 -0.039 0.000 1.175 108 H CB 0.047 29.796 29.762 -0.021 0.000 1.433 108 H HN 0.172 nan 8.280 nan 0.000 0.537 109 I N 1.622 122.215 120.570 0.039 0.000 2.226 109 I HA -0.163 4.006 4.170 -0.003 0.000 0.245 109 I C -0.558 175.536 176.117 -0.038 0.000 1.100 109 I CA 1.012 62.313 61.300 0.002 0.000 1.374 109 I CB -1.032 36.966 38.000 -0.003 0.000 1.057 109 I HN 0.137 nan 8.210 nan 0.000 0.413 110 P HA -0.226 nan 4.420 nan 0.000 0.216 110 P C 1.483 178.704 177.300 -0.131 0.000 1.150 110 P CA 1.360 64.412 63.100 -0.080 0.000 0.843 110 P CB 0.019 31.671 31.700 -0.080 0.000 0.787 111 Q N -1.099 118.604 119.800 -0.160 0.000 2.230 111 Q HA -0.028 4.310 4.340 -0.003 0.000 0.202 111 Q C 2.036 177.797 176.000 -0.398 0.000 0.963 111 Q CA 1.427 57.034 55.803 -0.326 0.000 0.866 111 Q CB -0.815 27.755 28.738 -0.280 0.000 0.931 111 Q HN 0.185 nan 8.270 nan 0.000 0.452 112 M N -0.676 118.831 119.600 -0.153 0.000 2.086 112 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 112 M C 2.090 178.362 176.300 -0.046 0.000 1.067 112 M CA 1.703 56.977 55.300 -0.044 0.000 1.116 112 M CB -0.232 32.372 32.600 0.006 0.000 1.348 112 M HN 0.120 nan 8.290 nan 0.000 0.407 113 R N -0.196 120.263 120.500 -0.069 0.000 2.081 113 R HA -0.105 4.234 4.340 -0.003 0.000 0.235 113 R C 2.182 178.447 176.300 -0.058 0.000 1.131 113 R CA 1.280 57.349 56.100 -0.051 0.000 0.960 113 R CB -0.752 29.519 30.300 -0.048 0.000 0.856 113 R HN 0.228 nan 8.270 nan 0.000 0.436 114 V N 0.790 120.627 119.914 -0.128 0.000 2.255 114 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 114 V C 2.091 178.186 176.094 0.002 0.000 1.051 114 V CA 1.864 64.088 62.300 -0.126 0.000 1.018 114 V CB -0.549 31.116 31.823 -0.264 0.000 0.641 114 V HN 0.133 nan 8.190 nan 0.000 0.445 115 F N -0.221 119.719 119.950 -0.016 0.000 2.134 115 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 115 F C 2.229 178.006 175.800 -0.039 0.000 1.097 115 F CA 0.999 58.987 58.000 -0.021 0.000 1.264 115 F CB -1.080 37.911 39.000 -0.016 0.000 1.001 115 F HN 0.089 nan 8.300 nan 0.000 0.479 116 I N -0.144 120.509 120.570 0.139 0.000 2.179 116 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 116 I C 2.616 178.708 176.117 -0.041 0.000 1.088 116 I CA 1.324 62.635 61.300 0.019 0.000 1.357 116 I CB -0.806 37.185 38.000 -0.015 0.000 1.051 116 I HN 0.071 nan 8.210 nan 0.000 0.409 117 A N 0.321 123.127 122.820 -0.024 0.000 1.902 117 A HA -0.234 4.085 4.320 -0.003 0.000 0.217 117 A C 2.224 179.789 177.584 -0.033 0.000 1.181 117 A CA 1.741 53.750 52.037 -0.047 0.000 0.623 117 A CB -0.591 18.396 19.000 -0.023 0.000 0.818 117 A HN 0.451 nan 8.150 nan 0.000 0.443 118 E N -0.250 119.965 120.200 0.025 0.000 2.051 118 E HA -0.197 4.152 4.350 -0.003 0.000 0.192 118 E C 1.427 178.042 176.600 0.026 0.000 0.991 118 E CA 1.280 57.708 56.400 0.045 0.000 0.799 118 E CB -0.206 29.559 29.700 0.108 0.000 0.748 118 E HN 0.534 nan 8.360 nan 0.000 0.449 119 D N 0.218 120.623 120.400 0.007 0.000 2.178 119 D HA -0.085 4.553 4.640 -0.003 0.000 0.202 119 D C 1.733 177.981 176.300 -0.087 0.000 0.974 119 D CA 0.848 54.842 54.000 -0.009 0.000 0.841 119 D CB 0.084 40.872 40.800 -0.019 0.000 0.953 119 D HN 0.178 nan 8.370 nan 0.000 0.478 120 L N -1.050 120.023 121.223 -0.250 0.000 2.554 120 L HA 0.253 4.591 4.340 -0.003 0.000 0.225 120 L C 1.273 178.044 176.870 -0.165 0.000 1.104 120 L CA 0.248 54.705 54.840 -0.639 0.000 0.866 120 L CB 0.123 41.678 42.059 -0.839 0.000 1.047 120 L HN 0.051 nan 8.230 nan 0.000 0.468 121 G N 1.165 109.948 108.800 -0.028 0.000 2.221 121 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.265 121 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.265 121 G C 0.230 175.107 174.900 -0.037 0.000 1.041 121 G CA 0.271 45.394 45.100 0.039 0.000 0.807 121 G HN 0.487 nan 8.290 nan 0.000 0.502 122 C N -2.191 117.046 119.300 -0.105 0.000 2.564 122 C HA 0.917 5.375 4.460 -0.003 0.000 0.381 122 C C 0.748 175.613 174.990 -0.209 0.000 1.297 122 C CA -1.775 57.143 59.018 -0.166 0.000 1.846 122 C CB 0.617 28.300 27.740 -0.095 0.000 2.198 122 C HN 0.478 nan 8.230 nan 0.000 0.507 123 H N -0.080 118.994 119.070 0.008 0.000 2.615 123 H HA 0.248 4.803 4.556 -0.003 0.000 0.363 123 H C 0.996 176.317 175.328 -0.012 0.000 1.148 123 H CA 0.039 56.089 56.048 0.002 0.000 1.401 123 H CB 0.493 30.259 29.762 0.007 0.000 1.461 123 H HN 0.698 nan 8.280 nan 0.000 0.588 124 M N 0.887 120.551 119.600 0.107 0.000 2.460 124 M HA -0.133 4.345 4.480 -0.003 0.000 0.263 124 M C 0.894 177.216 176.300 0.037 0.000 1.071 124 M CA 1.182 56.506 55.300 0.041 0.000 1.096 124 M CB 0.072 32.683 32.600 0.018 0.000 1.408 124 M HN 0.664 nan 8.290 nan 0.000 0.463 125 D N 0.157 120.594 120.400 0.062 0.000 2.348 125 D HA -0.124 4.515 4.640 -0.003 0.000 0.216 125 D C 0.749 177.069 176.300 0.032 0.000 0.970 125 D CA 0.946 54.965 54.000 0.031 0.000 0.889 125 D CB 0.176 40.981 40.800 0.009 0.000 0.912 125 D HN 0.291 nan 8.370 nan 0.000 0.524 126 D N -0.549 119.882 120.400 0.052 0.000 2.349 126 D HA 0.069 4.708 4.640 -0.003 0.000 0.214 126 D C -0.393 175.906 176.300 -0.001 0.000 1.063 126 D CA 0.137 54.158 54.000 0.034 0.000 0.847 126 D CB 0.984 41.818 40.800 0.057 0.000 0.933 126 D HN 0.035 nan 8.370 nan 0.000 0.513 127 V N 1.428 121.339 119.914 -0.006 0.000 2.378 127 V HA 0.297 4.415 4.120 -0.003 0.000 0.288 127 V C -0.318 175.766 176.094 -0.016 0.000 1.016 127 V CA -0.918 61.368 62.300 -0.023 0.000 0.840 127 V CB 1.690 33.492 31.823 -0.034 0.000 0.994 127 V HN -0.093 nan 8.190 nan 0.000 0.431 128 N N 3.336 122.027 118.700 -0.016 0.000 2.321 128 N HA 0.745 5.483 4.740 -0.003 0.000 0.299 128 N C -1.370 174.132 175.510 -0.013 0.000 1.048 128 N CA -0.332 52.711 53.050 -0.012 0.000 0.836 128 N CB 2.096 40.580 38.487 -0.006 0.000 1.269 128 N HN 0.387 nan 8.380 nan 0.000 0.486 129 V N 3.051 122.958 119.914 -0.012 0.000 2.638 129 V HA 0.517 4.635 4.120 -0.003 0.000 0.306 129 V C -0.434 175.657 176.094 -0.006 0.000 1.052 129 V CA -0.780 61.514 62.300 -0.010 0.000 0.885 129 V CB 1.513 33.330 31.823 -0.011 0.000 0.999 129 V HN 0.783 nan 8.190 nan 0.000 0.424 130 K N 3.415 123.813 120.400 -0.003 0.000 2.433 130 K HA 0.997 5.316 4.320 -0.003 0.000 0.252 130 K C -1.090 175.509 176.600 -0.001 0.000 1.015 130 K CA -0.875 55.412 56.287 -0.001 0.000 0.860 130 K CB 2.866 35.367 32.500 0.001 0.000 1.359 130 K HN 0.784 nan 8.250 nan 0.000 0.452 131 A N 0.775 123.595 122.820 0.000 0.000 2.435 131 A HA 0.708 5.026 4.320 -0.003 0.000 0.304 131 A C -1.227 176.357 177.584 -0.000 0.000 1.064 131 A CA -0.693 51.344 52.037 -0.001 0.000 0.727 131 A CB 1.976 20.976 19.000 0.001 0.000 1.284 131 A HN 0.687 nan 8.150 nan 0.000 0.415 132 T N 1.139 115.691 114.554 -0.003 0.000 2.909 132 T HA 0.668 5.016 4.350 -0.003 0.000 0.299 132 T C 0.213 174.908 174.700 -0.009 0.000 1.073 132 T CA -0.137 61.961 62.100 -0.003 0.000 0.999 132 T CB 1.575 70.442 68.868 -0.002 0.000 1.098 132 T HN 1.092 nan 8.240 nan 0.000 0.477 133 T N -1.446 113.104 114.554 -0.007 0.000 2.847 133 T HA 0.474 4.822 4.350 -0.003 0.000 0.279 133 T C 0.983 175.671 174.700 -0.020 0.000 0.984 133 T CA -0.392 61.703 62.100 -0.009 0.000 0.988 133 T CB 0.795 69.663 68.868 0.002 0.000 1.040 133 T HN 0.688 nan 8.240 nan 0.000 0.528 134 T N -1.498 113.037 114.554 -0.031 0.000 3.243 134 T HA 0.261 4.609 4.350 -0.003 0.000 0.264 134 T C -0.098 174.588 174.700 -0.025 0.000 1.000 134 T CA -0.628 61.447 62.100 -0.041 0.000 0.901 134 T CB -0.521 68.298 68.868 -0.082 0.000 1.083 134 T HN 0.742 nan 8.240 nan 0.000 0.559 135 E N 2.311 122.504 120.200 -0.011 0.000 2.228 135 E HA -0.205 4.144 4.350 -0.003 0.000 0.213 135 E C 0.151 176.752 176.600 0.002 0.000 1.282 135 E CA 0.536 56.935 56.400 -0.002 0.000 0.707 135 E CB -1.442 28.256 29.700 -0.003 0.000 1.150 135 E HN 0.634 nan 8.360 nan 0.000 0.362 136 K N -2.704 117.701 120.400 0.007 0.000 3.407 136 K HA -0.213 4.105 4.320 -0.003 0.000 0.312 136 K C 0.479 177.085 176.600 0.010 0.000 1.302 136 K CA 1.148 57.444 56.287 0.016 0.000 0.931 136 K CB -1.769 30.744 32.500 0.021 0.000 1.257 136 K HN 0.407 nan 8.250 nan 0.000 0.454 137 L N 0.154 121.372 121.223 -0.009 0.000 2.334 137 L HA 0.651 4.990 4.340 -0.003 0.000 0.272 137 L C 1.278 178.120 176.870 -0.047 0.000 1.020 137 L CA 0.121 54.952 54.840 -0.016 0.000 0.812 137 L CB 1.697 43.745 42.059 -0.019 0.000 1.264 137 L HN 0.348 nan 8.230 nan 0.000 0.439 138 G N 1.111 109.892 108.800 -0.031 0.000 2.796 138 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.226 138 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.226 138 G C 0.045 174.929 174.900 -0.025 0.000 1.381 138 G CA 0.357 45.418 45.100 -0.065 0.000 0.867 138 G HN 0.833 nan 8.290 nan 0.000 0.552 139 F N -0.550 119.425 119.950 0.042 0.000 2.234 139 F HA 0.055 4.580 4.527 -0.003 0.000 0.299 139 F C 2.698 178.525 175.800 0.046 0.000 1.087 139 F CA 2.169 60.194 58.000 0.042 0.000 1.340 139 F CB -1.445 37.573 39.000 0.029 0.000 1.031 139 F HN 0.776 nan 8.300 nan 0.000 0.500 140 T N -1.787 112.547 114.554 -0.366 0.000 2.737 140 T HA 0.033 4.381 4.350 -0.003 0.000 0.265 140 T C 2.290 176.982 174.700 -0.013 0.000 1.038 140 T CA 1.037 63.039 62.100 -0.164 0.000 1.144 140 T CB -1.478 67.205 68.868 -0.308 0.000 0.866 140 T HN 0.388 nan 8.240 nan 0.000 0.434 141 G N 1.259 110.029 108.800 -0.051 0.000 2.422 141 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.218 141 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.218 141 G C 1.818 176.754 174.900 0.060 0.000 1.140 141 G CA 0.072 45.177 45.100 0.007 0.000 0.775 141 G HN 0.509 nan 8.290 nan 0.000 0.545 142 R N -0.117 120.433 120.500 0.084 0.000 2.299 142 R HA 0.204 4.542 4.340 -0.003 0.000 0.197 142 R C 1.526 177.927 176.300 0.168 0.000 0.971 142 R CA 0.430 56.598 56.100 0.113 0.000 1.030 142 R CB 0.134 30.502 30.300 0.114 0.000 0.932 142 R HN 0.349 nan 8.270 nan 0.000 0.477 143 G N 1.752 110.692 108.800 0.233 0.000 2.212 143 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.255 143 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.255 143 G C 0.311 175.527 174.900 0.526 0.000 1.062 143 G CA 0.234 45.570 45.100 0.394 0.000 0.815 143 G HN 0.445 nan 8.290 nan 0.000 0.497 144 E N -0.750 119.695 120.200 0.408 0.000 2.340 144 E HA 0.379 4.727 4.350 -0.003 0.000 0.194 144 E C 1.491 178.208 176.600 0.195 0.000 0.996 144 E CA 0.641 57.249 56.400 0.346 0.000 0.869 144 E CB 0.610 30.465 29.700 0.259 0.000 0.835 144 E HN 0.931 nan 8.360 nan 0.000 0.493 145 G N 0.532 109.313 108.800 -0.031 0.000 2.428 145 G HA2 0.496 4.455 3.960 -0.003 0.000 0.304 145 G HA3 0.496 4.455 3.960 -0.003 0.000 0.304 145 G C -1.756 172.864 174.900 -0.467 0.000 1.303 145 G CA -0.923 43.811 45.100 -0.610 0.000 0.825 145 G HN -0.011 nan 8.290 nan 0.000 0.484 146 I N 0.824 121.157 120.570 -0.395 0.000 2.498 146 I HA 0.630 4.798 4.170 -0.003 0.000 0.290 146 I C 0.432 176.497 176.117 -0.086 0.000 1.032 146 I CA -0.849 60.334 61.300 -0.195 0.000 1.073 146 I CB 2.068 39.937 38.000 -0.219 0.000 1.251 146 I HN 0.761 nan 8.210 nan 0.000 0.426 147 A N 4.705 127.491 122.820 -0.057 0.000 2.294 147 A HA 0.794 5.112 4.320 -0.003 0.000 0.330 147 A C -1.015 176.460 177.584 -0.181 0.000 1.133 147 A CA -0.444 51.508 52.037 -0.141 0.000 0.836 147 A CB 1.567 20.550 19.000 -0.028 0.000 1.190 147 A HN 0.814 nan 8.150 nan 0.000 0.492 148 C N 1.006 120.120 119.300 -0.309 0.000 2.642 148 C HA 0.603 5.062 4.460 -0.003 0.000 0.344 148 C C -1.005 173.900 174.990 -0.143 0.000 1.110 148 C CA -0.595 58.318 59.018 -0.176 0.000 1.298 148 C CB 0.726 28.376 27.740 -0.149 0.000 1.827 148 C HN 0.900 nan 8.230 nan 0.000 0.467 149 E N 2.536 122.750 120.200 0.023 0.000 2.214 149 E HA 0.731 5.080 4.350 -0.003 0.000 0.274 149 E C -0.407 176.189 176.600 -0.006 0.000 0.977 149 E CA -0.246 56.211 56.400 0.095 0.000 0.827 149 E CB 2.121 31.942 29.700 0.201 0.000 1.130 149 E HN 0.897 nan 8.360 nan 0.000 0.394 150 A N 1.344 124.117 122.820 -0.078 0.000 2.517 150 A HA 0.536 4.854 4.320 -0.003 0.000 0.297 150 A C -0.834 176.717 177.584 -0.055 0.000 1.050 150 A CA -0.752 51.248 52.037 -0.061 0.000 0.694 150 A CB 1.217 20.175 19.000 -0.070 0.000 1.277 150 A HN 0.319 nan 8.150 nan 0.000 0.400 151 V N -0.846 119.074 119.914 0.010 0.000 2.680 151 V HA 0.993 5.112 4.120 -0.003 0.000 0.309 151 V C 0.015 176.119 176.094 0.017 0.000 1.052 151 V CA -0.349 61.977 62.300 0.043 0.000 0.908 151 V CB 1.173 33.044 31.823 0.080 0.000 1.001 151 V HN 2.062 nan 8.190 nan 0.000 0.431 152 A N 4.296 127.127 122.820 0.020 0.000 2.393 152 A HA 0.889 5.207 4.320 -0.003 0.000 0.306 152 A C -1.381 176.213 177.584 0.017 0.000 1.050 152 A CA -0.618 51.424 52.037 0.008 0.000 0.724 152 A CB 1.722 20.723 19.000 0.000 0.000 1.248 152 A HN 1.110 nan 8.150 nan 0.000 0.424 153 L N 2.850 124.086 121.223 0.023 0.000 2.319 153 L HA 0.607 4.945 4.340 -0.003 0.000 0.281 153 L C -0.765 176.139 176.870 0.055 0.000 1.005 153 L CA -0.092 54.767 54.840 0.032 0.000 0.828 153 L CB 0.952 43.032 42.059 0.035 0.000 1.227 153 L HN 0.698 nan 8.230 nan 0.000 0.415 154 L N 4.804 126.057 121.223 0.051 0.000 2.358 154 L HA 0.595 4.934 4.340 -0.003 0.000 0.268 154 L C -0.549 176.402 176.870 0.136 0.000 1.032 154 L CA -0.817 54.086 54.840 0.105 0.000 0.805 154 L CB 1.873 43.946 42.059 0.023 0.000 1.253 154 L HN 0.429 nan 8.230 nan 0.000 0.452 155 I N 1.704 122.396 120.570 0.203 0.000 2.406 155 I HA 0.313 4.481 4.170 -0.003 0.000 0.290 155 I C 0.073 176.330 176.117 0.232 0.000 0.999 155 I CA -0.636 60.773 61.300 0.181 0.000 1.124 155 I CB 1.582 39.663 38.000 0.135 0.000 1.289 155 I HN 0.593 nan 8.210 nan 0.000 0.441 156 K N 0.000 120.518 120.400 0.197 0.000 2.780 156 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 156 K CA 0.000 56.349 56.287 0.104 0.000 0.838 156 K CB 0.000 32.525 32.500 0.041 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543