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 3cz5_1_C DATA FIRST_RESID 4 DATA SEQUENCE STARIMLVDD HPIVREGYRR LIERRPGYAV VAEAADAGEA YRLYRETTPD DATA SEQUENCE IVVMDLTLPG PGGIEATRHI RQWDGAARIL IFTMHQGSAF ALKAFEAGAS DATA SEQUENCE GYVTKSSDPA ELVQAIEAIL AGRRAMSPDI AQEIAEERVE GR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.666 174.600 0.109 0.000 1.055 4 S CA 0.000 58.237 58.200 0.062 0.000 1.107 4 S CB 0.000 63.240 63.200 0.067 0.000 0.593 5 T N 2.615 117.223 114.554 0.090 0.000 2.698 5 T HA 0.772 5.121 4.350 -0.000 0.000 0.295 5 T C 0.065 174.833 174.700 0.114 0.000 1.007 5 T CA 0.724 62.893 62.100 0.114 0.000 0.980 5 T CB 0.840 69.746 68.868 0.064 0.000 1.036 5 T HN 1.820 nan 8.240 nan 0.000 0.526 6 A N 1.874 124.738 122.820 0.073 0.000 2.573 6 A HA 0.469 4.789 4.320 -0.000 0.000 0.312 6 A C -0.891 176.632 177.584 -0.101 0.000 1.041 6 A CA -0.764 51.242 52.037 -0.052 0.000 0.880 6 A CB 0.781 19.672 19.000 -0.182 0.000 1.249 6 A HN 0.748 nan 8.150 nan 0.000 0.385 7 R N 1.165 121.609 120.500 -0.093 0.000 2.265 7 R HA 0.659 4.999 4.340 -0.000 0.000 0.319 7 R C -0.954 175.278 176.300 -0.113 0.000 1.006 7 R CA -0.369 55.679 56.100 -0.086 0.000 0.880 7 R CB 1.180 31.443 30.300 -0.062 0.000 1.077 7 R HN 0.560 nan 8.270 nan 0.000 0.454 8 I N 2.766 123.272 120.570 -0.107 0.000 2.441 8 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 8 I C -0.043 176.044 176.117 -0.050 0.000 0.994 8 I CA -0.483 60.756 61.300 -0.102 0.000 1.144 8 I CB 1.829 39.750 38.000 -0.133 0.000 1.314 8 I HN 0.478 nan 8.210 nan 0.000 0.445 9 M N 5.946 125.533 119.600 -0.023 0.000 2.300 9 M HA 0.550 5.030 4.480 -0.000 0.000 0.348 9 M C -1.723 174.583 176.300 0.010 0.000 1.151 9 M CA -0.830 54.473 55.300 0.006 0.000 1.046 9 M CB 1.304 33.934 32.600 0.050 0.000 1.647 9 M HN 0.437 nan 8.290 nan 0.000 0.451 10 L N 5.946 127.179 121.223 0.016 0.000 2.298 10 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 10 L C -1.339 175.551 176.870 0.033 0.000 1.013 10 L CA -0.315 54.540 54.840 0.025 0.000 0.824 10 L CB 1.642 43.726 42.059 0.041 0.000 1.221 10 L HN 0.499 nan 8.230 nan 0.000 0.418 11 V N 4.506 124.438 119.914 0.029 0.000 2.313 11 V HA 0.557 4.677 4.120 -0.000 0.000 0.278 11 V C -0.750 175.357 176.094 0.021 0.000 1.017 11 V CA -0.493 61.820 62.300 0.023 0.000 0.823 11 V CB 1.433 33.266 31.823 0.016 0.000 1.010 11 V HN 0.821 nan 8.190 nan 0.000 0.443 12 D N 2.298 122.712 120.400 0.024 0.000 2.717 12 D HA 0.339 4.978 4.640 -0.000 0.000 0.223 12 D C 0.065 176.348 176.300 -0.029 0.000 1.240 12 D CA -0.428 53.581 54.000 0.016 0.000 0.801 12 D CB 2.191 43.059 40.800 0.113 0.000 1.556 12 D HN 0.475 nan 8.370 nan 0.000 0.462 13 D N 0.754 121.064 120.400 -0.151 0.000 2.349 13 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 13 D C -0.276 175.918 176.300 -0.177 0.000 1.063 13 D CA 0.093 53.985 54.000 -0.180 0.000 0.847 13 D CB -0.313 40.355 40.800 -0.219 0.000 0.933 13 D HN 0.453 nan 8.370 nan 0.000 0.513 14 H N 2.444 121.540 119.070 0.042 0.000 3.004 14 H HA 0.155 4.710 4.556 -0.000 0.000 0.267 14 H C -1.223 174.133 175.328 0.046 0.000 1.165 14 H CA -1.420 54.655 56.048 0.044 0.000 1.450 14 H CB 1.239 31.037 29.762 0.060 0.000 1.488 14 H HN -0.004 nan 8.280 nan 0.000 0.478 15 P HA -0.209 nan 4.420 nan 0.000 0.216 15 P C 1.016 178.353 177.300 0.062 0.000 1.150 15 P CA 1.408 64.552 63.100 0.073 0.000 0.843 15 P CB 0.556 32.286 31.700 0.050 0.000 0.787 16 I N -0.563 120.042 120.570 0.057 0.000 2.927 16 I HA -0.078 4.091 4.170 -0.000 0.000 0.268 16 I C 2.532 178.653 176.117 0.006 0.000 1.153 16 I CA 0.451 61.766 61.300 0.024 0.000 1.459 16 I CB -0.291 37.714 38.000 0.008 0.000 1.149 16 I HN -0.204 nan 8.210 nan 0.000 0.443 17 V N -0.461 119.463 119.914 0.018 0.000 2.667 17 V HA -0.140 3.979 4.120 -0.000 0.000 0.252 17 V C 2.462 178.539 176.094 -0.027 0.000 1.065 17 V CA 1.373 63.636 62.300 -0.062 0.000 1.083 17 V CB -0.763 31.027 31.823 -0.053 0.000 0.692 17 V HN 0.361 nan 8.190 nan 0.000 0.468 18 R N 0.111 120.685 120.500 0.124 0.000 2.091 18 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 18 R C 2.263 178.641 176.300 0.129 0.000 1.136 18 R CA 1.985 58.212 56.100 0.213 0.000 0.959 18 R CB -0.192 30.211 30.300 0.173 0.000 0.856 18 R HN 0.582 nan 8.270 nan 0.000 0.437 19 E N -0.542 119.689 120.200 0.053 0.000 2.268 19 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 19 E C 1.787 178.381 176.600 -0.010 0.000 0.995 19 E CA 1.070 57.487 56.400 0.028 0.000 0.836 19 E CB -0.344 29.364 29.700 0.014 0.000 0.763 19 E HN 0.580 nan 8.360 nan 0.000 0.491 20 G N 0.241 108.989 108.800 -0.087 0.000 2.404 20 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 20 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 20 G C 1.244 176.048 174.900 -0.160 0.000 1.174 20 G CA 0.525 45.513 45.100 -0.186 0.000 0.780 20 G HN 0.235 nan 8.290 nan 0.000 0.537 21 Y N 0.496 120.839 120.300 0.072 0.000 2.220 21 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 21 Y C 2.823 178.740 175.900 0.027 0.000 1.129 21 Y CA 1.088 59.228 58.100 0.066 0.000 1.161 21 Y CB -0.507 38.022 38.460 0.115 0.000 0.997 21 Y HN 0.139 nan 8.280 nan 0.000 0.522 22 R N 0.704 121.304 120.500 0.167 0.000 2.096 22 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 22 R C 2.253 178.597 176.300 0.073 0.000 1.139 22 R CA 1.990 58.148 56.100 0.098 0.000 0.952 22 R CB -0.224 30.119 30.300 0.072 0.000 0.854 22 R HN 0.236 nan 8.270 nan 0.000 0.436 23 R N -0.070 120.461 120.500 0.052 0.000 2.090 23 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 23 R C 2.354 178.679 176.300 0.042 0.000 1.110 23 R CA 1.056 57.176 56.100 0.034 0.000 0.973 23 R CB -0.368 29.939 30.300 0.012 0.000 0.869 23 R HN 0.210 nan 8.270 nan 0.000 0.440 24 L N 1.344 122.599 121.223 0.053 0.000 2.081 24 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 24 L C 1.857 178.769 176.870 0.071 0.000 1.080 24 L CA 1.735 56.614 54.840 0.066 0.000 0.754 24 L CB -0.230 41.902 42.059 0.121 0.000 0.893 24 L HN 0.161 nan 8.230 nan 0.000 0.433 25 I N -1.128 119.495 120.570 0.089 0.000 2.233 25 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 25 I C 2.191 178.380 176.117 0.119 0.000 1.093 25 I CA 1.142 62.508 61.300 0.110 0.000 1.380 25 I CB -0.460 37.600 38.000 0.101 0.000 1.067 25 I HN 0.268 nan 8.210 nan 0.000 0.413 26 E N 0.717 120.970 120.200 0.089 0.000 2.409 26 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 26 E C 1.862 178.488 176.600 0.042 0.000 1.024 26 E CA 0.328 56.775 56.400 0.078 0.000 0.861 26 E CB 0.023 29.757 29.700 0.057 0.000 0.788 26 E HN 0.301 nan 8.360 nan 0.000 0.521 27 R N 0.818 121.333 120.500 0.025 0.000 2.323 27 R HA -0.000 4.340 4.340 -0.000 0.000 0.198 27 R C 0.397 176.668 176.300 -0.047 0.000 0.988 27 R CA 0.101 56.197 56.100 -0.006 0.000 1.041 27 R CB 0.105 30.405 30.300 -0.000 0.000 0.926 27 R HN -0.143 nan 8.270 nan 0.000 0.476 28 R N 1.356 121.801 120.500 -0.091 0.000 2.247 28 R HA 0.229 4.568 4.340 -0.000 0.000 0.329 28 R C -2.643 173.493 176.300 -0.272 0.000 1.014 28 R CA -2.789 53.162 56.100 -0.249 0.000 0.907 28 R CB 0.421 30.440 30.300 -0.468 0.000 1.146 28 R HN -0.219 nan 8.270 nan 0.000 0.499 29 P HA 0.059 nan 4.420 nan 0.000 0.261 29 P C 0.506 177.744 177.300 -0.104 0.000 1.173 29 P CA 1.430 64.471 63.100 -0.099 0.000 0.760 29 P CB 0.643 32.295 31.700 -0.080 0.000 0.783 30 G N 1.411 110.215 108.800 0.006 0.000 2.175 30 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 30 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 30 G C -0.400 174.696 174.900 0.327 0.000 0.982 30 G CA -0.391 44.771 45.100 0.103 0.000 0.641 30 G HN 0.411 nan 8.290 nan 0.000 0.527 31 Y N 0.921 121.218 120.300 -0.005 0.000 2.330 31 Y HA 0.733 5.283 4.550 -0.000 0.000 0.336 31 Y C 0.458 176.355 175.900 -0.006 0.000 1.036 31 Y CA -1.515 56.581 58.100 -0.007 0.000 1.125 31 Y CB 1.965 40.419 38.460 -0.009 0.000 1.194 31 Y HN 0.651 nan 8.280 nan 0.000 0.469 32 A N 3.329 126.219 122.820 0.116 0.000 2.385 32 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 32 A C -1.387 176.206 177.584 0.015 0.000 1.094 32 A CA -0.672 51.399 52.037 0.056 0.000 0.729 32 A CB 0.631 19.653 19.000 0.037 0.000 1.194 32 A HN 0.453 nan 8.150 nan 0.000 0.442 33 V N 3.488 123.415 119.914 0.021 0.000 2.439 33 V HA 0.092 4.211 4.120 -0.000 0.000 0.271 33 V C 0.919 177.012 176.094 -0.002 0.000 1.040 33 V CA 0.258 62.561 62.300 0.005 0.000 1.002 33 V CB 1.091 32.926 31.823 0.020 0.000 1.000 33 V HN 0.716 nan 8.190 nan 0.000 0.477 34 V N 4.326 124.231 119.914 -0.016 0.000 3.578 34 V HA 0.564 4.684 4.120 -0.000 0.000 0.290 34 V C 0.656 176.737 176.094 -0.023 0.000 1.376 34 V CA 1.034 63.321 62.300 -0.021 0.000 1.083 34 V CB 0.465 32.267 31.823 -0.034 0.000 0.911 34 V HN 0.954 nan 8.190 nan 0.000 0.433 35 A N -0.201 122.609 122.820 -0.017 0.000 2.594 35 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 35 A C -1.124 176.460 177.584 0.001 0.000 1.061 35 A CA -0.588 51.441 52.037 -0.014 0.000 0.689 35 A CB 1.409 20.393 19.000 -0.027 0.000 1.280 35 A HN 0.222 nan 8.150 nan 0.000 0.406 36 E N -0.013 120.190 120.200 0.006 0.000 2.293 36 E HA 0.691 5.041 4.350 -0.000 0.000 0.270 36 E C -0.555 176.054 176.600 0.015 0.000 0.879 36 E CA -0.763 55.648 56.400 0.017 0.000 0.756 36 E CB 2.466 32.180 29.700 0.024 0.000 1.208 36 E HN 1.090 nan 8.360 nan 0.000 0.428 37 A N 0.992 123.823 122.820 0.019 0.000 2.498 37 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 37 A C -0.459 177.129 177.584 0.008 0.000 1.075 37 A CA -0.384 51.662 52.037 0.014 0.000 0.714 37 A CB 1.662 20.674 19.000 0.020 0.000 1.299 37 A HN 0.625 nan 8.150 nan 0.000 0.407 38 A N 0.638 123.457 122.820 -0.002 0.000 2.503 38 A HA 0.570 4.890 4.320 -0.000 0.000 0.263 38 A C -0.019 177.546 177.584 -0.032 0.000 1.258 38 A CA 0.939 52.965 52.037 -0.018 0.000 0.936 38 A CB -0.364 18.625 19.000 -0.018 0.000 1.070 38 A HN 1.176 nan 8.150 nan 0.000 0.522 39 D N -4.459 115.930 120.400 -0.019 0.000 2.769 39 D HA 0.437 5.077 4.640 -0.000 0.000 0.309 39 D C 0.743 177.040 176.300 -0.005 0.000 1.315 39 D CA 0.040 54.025 54.000 -0.025 0.000 0.780 39 D CB 0.433 41.216 40.800 -0.028 0.000 1.312 39 D HN 0.076 nan 8.370 nan 0.000 0.437 40 A N 0.267 123.080 122.820 -0.011 0.000 1.859 40 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 40 A C 2.123 179.737 177.584 0.050 0.000 1.198 40 A CA 2.982 55.026 52.037 0.011 0.000 0.629 40 A CB -1.813 17.175 19.000 -0.020 0.000 0.830 40 A HN 0.829 nan 8.150 nan 0.000 0.446 41 G N -0.883 107.935 108.800 0.031 0.000 2.440 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 41 G C 1.513 176.464 174.900 0.085 0.000 1.154 41 G CA 1.222 46.359 45.100 0.062 0.000 0.767 41 G HN 0.716 nan 8.290 nan 0.000 0.552 42 E N 0.500 120.729 120.200 0.047 0.000 2.152 42 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 42 E C 2.713 179.341 176.600 0.046 0.000 0.983 42 E CA 0.837 57.258 56.400 0.034 0.000 0.818 42 E CB -0.249 29.459 29.700 0.014 0.000 0.758 42 E HN 0.320 nan 8.360 nan 0.000 0.467 43 A N 0.578 123.437 122.820 0.065 0.000 1.917 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 43 A C 2.046 179.707 177.584 0.129 0.000 1.182 43 A CA 1.623 53.712 52.037 0.086 0.000 0.633 43 A CB -0.961 18.087 19.000 0.080 0.000 0.819 43 A HN 0.599 nan 8.150 nan 0.000 0.448 44 Y N 0.095 120.409 120.300 0.023 0.000 2.242 44 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 44 Y C 2.503 178.382 175.900 -0.034 0.000 1.137 44 Y CA 1.852 59.959 58.100 0.012 0.000 1.181 44 Y CB -0.347 38.159 38.460 0.078 0.000 0.989 44 Y HN 0.311 nan 8.280 nan 0.000 0.527 45 R N -0.106 120.340 120.500 -0.090 0.000 2.075 45 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 45 R C 2.082 178.266 176.300 -0.194 0.000 1.126 45 R CA 1.718 57.702 56.100 -0.192 0.000 0.963 45 R CB -0.435 29.818 30.300 -0.078 0.000 0.858 45 R HN 0.433 nan 8.270 nan 0.000 0.435 46 L N -0.410 120.757 121.223 -0.093 0.000 2.217 46 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 46 L C 2.142 178.945 176.870 -0.111 0.000 1.107 46 L CA 0.727 55.516 54.840 -0.085 0.000 0.783 46 L CB -0.343 41.696 42.059 -0.032 0.000 0.919 46 L HN 0.246 nan 8.230 nan 0.000 0.442 47 Y N 0.593 120.774 120.300 -0.199 0.000 2.200 47 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 47 Y C 2.733 178.468 175.900 -0.275 0.000 1.137 47 Y CA 1.496 59.492 58.100 -0.175 0.000 1.163 47 Y CB 0.039 38.420 38.460 -0.132 0.000 0.988 47 Y HN -0.053 nan 8.280 nan 0.000 0.518 48 R N 0.038 120.279 120.500 -0.431 0.000 2.092 48 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 48 R C 2.359 178.410 176.300 -0.414 0.000 1.119 48 R CA 1.549 57.212 56.100 -0.729 0.000 0.970 48 R CB -0.256 29.390 30.300 -1.091 0.000 0.864 48 R HN 0.458 nan 8.270 nan 0.000 0.440 49 E N -0.224 119.789 120.200 -0.311 0.000 2.077 49 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 49 E C 1.198 177.701 176.600 -0.162 0.000 0.989 49 E CA 1.767 58.049 56.400 -0.196 0.000 0.800 49 E CB 0.213 29.821 29.700 -0.154 0.000 0.746 49 E HN 0.398 nan 8.360 nan 0.000 0.452 50 T N -2.535 111.899 114.554 -0.199 0.000 3.023 50 T HA -0.003 4.347 4.350 -0.000 0.000 0.253 50 T C 0.731 175.284 174.700 -0.245 0.000 1.038 50 T CA 0.565 62.557 62.100 -0.179 0.000 0.962 50 T CB -0.085 68.696 68.868 -0.145 0.000 1.018 50 T HN 0.227 nan 8.240 nan 0.000 0.521 51 T N 1.368 115.679 114.554 -0.404 0.000 3.361 51 T HA -0.118 4.231 4.350 -0.000 0.000 0.417 51 T C -2.249 172.230 174.700 -0.368 0.000 0.769 51 T CA 0.013 61.826 62.100 -0.478 0.000 2.085 51 T CB -2.283 66.491 68.868 -0.157 0.000 1.689 51 T HN 0.418 nan 8.240 nan 0.000 0.639 52 P HA 0.306 nan 4.420 nan 0.000 0.272 52 P C 0.813 178.059 177.300 -0.090 0.000 1.240 52 P CA -0.349 62.640 63.100 -0.186 0.000 0.791 52 P CB 0.585 32.215 31.700 -0.117 0.000 0.978 53 D N -0.285 120.076 120.400 -0.066 0.000 2.289 53 D HA 0.113 4.752 4.640 -0.000 0.000 0.207 53 D C 0.784 177.071 176.300 -0.022 0.000 0.966 53 D CA 1.064 55.038 54.000 -0.043 0.000 0.868 53 D CB 0.498 41.255 40.800 -0.073 0.000 0.943 53 D HN 0.277 nan 8.370 nan 0.000 0.514 54 I N -0.041 120.511 120.570 -0.030 0.000 2.908 54 I HA 0.182 4.352 4.170 -0.000 0.000 0.300 54 I C -1.811 174.316 176.117 0.018 0.000 1.385 54 I CA -0.727 60.569 61.300 -0.007 0.000 1.004 54 I CB 2.449 40.402 38.000 -0.079 0.000 1.309 54 I HN -0.405 nan 8.210 nan 0.000 0.449 55 V N 6.160 126.100 119.914 0.043 0.000 2.667 55 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 55 V C -0.777 175.308 176.094 -0.014 0.000 1.048 55 V CA -0.646 61.682 62.300 0.046 0.000 0.928 55 V CB 1.896 33.770 31.823 0.085 0.000 1.004 55 V HN 0.448 nan 8.190 nan 0.000 0.444 56 V N 4.990 124.891 119.914 -0.022 0.000 2.482 56 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 56 V C -0.482 175.601 176.094 -0.018 0.000 1.026 56 V CA -0.273 61.996 62.300 -0.052 0.000 0.856 56 V CB 1.555 33.312 31.823 -0.111 0.000 1.001 56 V HN 0.906 nan 8.190 nan 0.000 0.424 57 M N 3.467 123.058 119.600 -0.015 0.000 2.395 57 M HA 0.586 5.065 4.480 -0.000 0.000 0.307 57 M C -0.828 175.455 176.300 -0.028 0.000 1.091 57 M CA -0.511 54.781 55.300 -0.015 0.000 0.919 57 M CB 1.765 34.348 32.600 -0.029 0.000 1.662 57 M HN 0.537 nan 8.290 nan 0.000 0.440 58 D N 2.698 123.083 120.400 -0.026 0.000 2.443 58 D HA -0.025 4.615 4.640 -0.000 0.000 0.234 58 D C 0.784 177.017 176.300 -0.111 0.000 1.172 58 D CA 0.225 54.187 54.000 -0.064 0.000 0.878 58 D CB 0.839 41.603 40.800 -0.060 0.000 1.204 58 D HN 0.653 nan 8.370 nan 0.000 0.453 59 L N 1.015 122.143 121.223 -0.158 0.000 2.217 59 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 59 L C 0.609 177.365 176.870 -0.189 0.000 1.107 59 L CA 1.391 56.119 54.840 -0.187 0.000 0.783 59 L CB 0.232 42.151 42.059 -0.234 0.000 0.919 59 L HN 0.241 nan 8.230 nan 0.000 0.442 60 T N 0.720 115.180 114.554 -0.156 0.000 2.792 60 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 60 T C -0.470 174.156 174.700 -0.123 0.000 0.990 60 T CA -0.394 61.616 62.100 -0.150 0.000 0.960 60 T CB 1.617 70.413 68.868 -0.120 0.000 0.939 60 T HN -0.025 nan 8.240 nan 0.000 0.439 61 L N 3.389 124.542 121.223 -0.115 0.000 2.194 61 L HA 0.672 5.012 4.340 -0.000 0.000 0.248 61 L C -2.279 174.535 176.870 -0.092 0.000 1.071 61 L CA -2.727 52.049 54.840 -0.107 0.000 0.901 61 L CB 2.099 44.107 42.059 -0.085 0.000 1.497 61 L HN 0.384 nan 8.230 nan 0.000 0.442 62 P HA 0.403 nan 4.420 nan 0.000 0.297 62 P C -0.190 177.077 177.300 -0.055 0.000 1.331 62 P CA 0.034 63.096 63.100 -0.064 0.000 0.803 62 P CB 1.288 32.954 31.700 -0.057 0.000 0.929 63 G N 4.840 113.608 108.800 -0.053 0.000 2.660 63 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 63 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 63 G C -2.768 172.095 174.900 -0.062 0.000 1.345 63 G CA -1.062 44.007 45.100 -0.053 0.000 0.877 63 G HN 0.514 nan 8.290 nan 0.000 0.549 64 P HA 0.279 nan 4.420 nan 0.000 0.259 64 P C 1.232 178.489 177.300 -0.073 0.000 1.163 64 P CA 1.145 64.204 63.100 -0.068 0.000 0.760 64 P CB -0.128 31.528 31.700 -0.073 0.000 0.762 65 G N 2.920 111.668 108.800 -0.087 0.000 2.413 65 G HA2 0.143 4.103 3.960 -0.000 0.000 0.300 65 G HA3 0.143 4.103 3.960 -0.000 0.000 0.300 65 G C 1.287 176.136 174.900 -0.086 0.000 1.370 65 G CA 0.241 45.276 45.100 -0.109 0.000 1.110 65 G HN 0.544 nan 8.290 nan 0.000 0.596 66 G N -1.394 107.350 108.800 -0.094 0.000 2.796 66 G HA2 0.120 4.080 3.960 -0.000 0.000 0.210 66 G HA3 0.120 4.080 3.960 -0.000 0.000 0.210 66 G C 1.501 176.371 174.900 -0.050 0.000 1.146 66 G CA 0.557 45.615 45.100 -0.069 0.000 0.779 66 G HN 0.448 nan 8.290 nan 0.000 0.535 67 I N 0.855 121.396 120.570 -0.048 0.000 2.193 67 I HA -0.035 4.135 4.170 -0.000 0.000 0.240 67 I C 2.435 178.546 176.117 -0.011 0.000 1.084 67 I CA 1.038 62.329 61.300 -0.015 0.000 1.365 67 I CB -0.958 37.044 38.000 0.002 0.000 1.064 67 I HN 0.051 nan 8.210 nan 0.000 0.410 68 E N 2.227 122.413 120.200 -0.023 0.000 2.048 68 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 68 E C 2.347 178.941 176.600 -0.011 0.000 1.021 68 E CA 2.033 58.418 56.400 -0.025 0.000 0.825 68 E CB -0.684 28.987 29.700 -0.047 0.000 0.756 68 E HN 0.541 nan 8.360 nan 0.000 0.454 69 A N 0.301 123.112 122.820 -0.016 0.000 1.948 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 69 A C 2.392 179.984 177.584 0.014 0.000 1.177 69 A CA 2.268 54.312 52.037 0.011 0.000 0.636 69 A CB -1.134 17.866 19.000 0.000 0.000 0.815 69 A HN 0.319 nan 8.150 nan 0.000 0.449 70 T N 0.137 114.684 114.554 -0.011 0.000 2.746 70 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 70 T C 1.998 176.689 174.700 -0.014 0.000 1.039 70 T CA 1.718 63.802 62.100 -0.027 0.000 1.142 70 T CB -0.288 68.566 68.868 -0.023 0.000 0.866 70 T HN 0.840 nan 8.240 nan 0.000 0.444 71 R N 0.449 120.956 120.500 0.013 0.000 2.093 71 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 71 R C 2.320 178.646 176.300 0.045 0.000 1.101 71 R CA 1.482 57.597 56.100 0.025 0.000 0.979 71 R CB -0.715 29.603 30.300 0.029 0.000 0.877 71 R HN 0.393 nan 8.270 nan 0.000 0.441 72 H N 1.190 120.222 119.070 -0.064 0.000 2.389 72 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 72 H C 1.818 177.131 175.328 -0.026 0.000 1.081 72 H CA 1.684 57.667 56.048 -0.109 0.000 1.345 72 H CB -0.054 29.567 29.762 -0.236 0.000 1.393 72 H HN 0.175 nan 8.280 nan 0.000 0.520 73 I N -0.257 120.250 120.570 -0.105 0.000 2.252 73 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 73 I C 2.644 178.728 176.117 -0.054 0.000 1.102 73 I CA 1.114 62.354 61.300 -0.100 0.000 1.385 73 I CB -0.201 37.649 38.000 -0.250 0.000 1.064 73 I HN 0.209 nan 8.210 nan 0.000 0.414 74 R N 0.229 120.696 120.500 -0.054 0.000 2.148 74 R HA -0.151 4.189 4.340 -0.000 0.000 0.223 74 R C 2.266 178.572 176.300 0.011 0.000 1.088 74 R CA 0.884 56.968 56.100 -0.026 0.000 0.985 74 R CB -0.039 30.249 30.300 -0.020 0.000 0.880 74 R HN 0.373 nan 8.270 nan 0.000 0.451 75 Q N -1.080 118.735 119.800 0.025 0.000 2.226 75 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 75 Q C 1.237 177.293 176.000 0.092 0.000 0.975 75 Q CA 1.369 57.201 55.803 0.049 0.000 0.866 75 Q CB 0.005 28.782 28.738 0.064 0.000 0.915 75 Q HN 0.439 nan 8.270 nan 0.000 0.440 76 W N 0.570 121.848 121.300 -0.037 0.000 2.525 76 W HA 0.028 4.688 4.660 -0.000 0.000 0.288 76 W C -0.114 176.427 176.519 0.037 0.000 1.200 76 W CA 0.762 58.122 57.345 0.025 0.000 1.349 76 W CB 0.540 30.055 29.460 0.092 0.000 1.102 76 W HN -0.119 nan 8.180 nan 0.000 0.558 77 D N -0.990 119.426 120.400 0.027 0.000 2.473 77 D HA 0.231 4.871 4.640 -0.000 0.000 0.253 77 D C 1.118 177.399 176.300 -0.031 0.000 1.233 77 D CA -0.180 53.755 54.000 -0.109 0.000 0.908 77 D CB 1.089 41.949 40.800 0.101 0.000 1.170 77 D HN 0.084 nan 8.370 nan 0.000 0.558 78 G N 2.296 111.058 108.800 -0.062 0.000 2.740 78 G HA2 0.130 4.089 3.960 -0.000 0.000 0.208 78 G HA3 0.130 4.089 3.960 -0.000 0.000 0.208 78 G C 0.835 175.729 174.900 -0.010 0.000 1.148 78 G CA 0.570 45.652 45.100 -0.029 0.000 0.795 78 G HN 0.527 nan 8.290 nan 0.000 0.526 79 A N -0.834 121.987 122.820 0.002 0.000 2.545 79 A HA 0.773 5.092 4.320 -0.000 0.000 0.263 79 A C 1.157 178.775 177.584 0.057 0.000 1.202 79 A CA 0.573 52.623 52.037 0.022 0.000 0.959 79 A CB 0.272 19.278 19.000 0.010 0.000 1.124 79 A HN 0.628 nan 8.150 nan 0.000 0.543 80 A N 0.743 123.606 122.820 0.071 0.000 2.477 80 A HA 0.537 4.857 4.320 -0.000 0.000 0.246 80 A C 0.250 177.871 177.584 0.062 0.000 1.078 80 A CA -0.064 52.044 52.037 0.119 0.000 0.770 80 A CB -0.035 18.965 19.000 0.001 0.000 1.011 80 A HN 0.490 nan 8.150 nan 0.000 0.494 81 R N 1.752 122.304 120.500 0.087 0.000 2.229 81 R HA 0.575 4.914 4.340 -0.000 0.000 0.332 81 R C -1.069 175.252 176.300 0.035 0.000 0.989 81 R CA 0.047 56.176 56.100 0.049 0.000 0.842 81 R CB 1.081 31.406 30.300 0.042 0.000 1.119 81 R HN 0.673 nan 8.270 nan 0.000 0.456 82 I N 4.489 125.061 120.570 0.003 0.000 2.478 82 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 82 I C -1.179 174.914 176.117 -0.040 0.000 1.042 82 I CA -1.165 60.123 61.300 -0.020 0.000 1.067 82 I CB 2.007 39.981 38.000 -0.042 0.000 1.233 82 I HN 0.320 nan 8.210 nan 0.000 0.431 83 L N 8.316 129.512 121.223 -0.045 0.000 2.265 83 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 83 L C -0.543 176.285 176.870 -0.069 0.000 1.033 83 L CA -0.215 54.592 54.840 -0.056 0.000 0.814 83 L CB 0.768 42.792 42.059 -0.059 0.000 1.203 83 L HN 0.299 nan 8.230 nan 0.000 0.423 84 I N 5.976 126.481 120.570 -0.109 0.000 2.421 84 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 84 I C -0.418 175.572 176.117 -0.212 0.000 1.089 84 I CA 0.150 61.339 61.300 -0.186 0.000 1.354 84 I CB -0.054 37.779 38.000 -0.278 0.000 1.413 84 I HN 0.536 nan 8.210 nan 0.000 0.513 85 F N 6.834 126.590 119.950 -0.324 0.000 2.402 85 F HA 0.525 5.052 4.527 -0.000 0.000 0.355 85 F C 0.109 175.721 175.800 -0.313 0.000 1.123 85 F CA -0.436 57.376 58.000 -0.314 0.000 1.021 85 F CB 1.339 40.173 39.000 -0.277 0.000 1.160 85 F HN 0.434 nan 8.300 nan 0.000 0.451 86 T N 5.629 119.843 114.554 -0.566 0.000 2.900 86 T HA 0.305 4.655 4.350 -0.000 0.000 0.303 86 T C 0.370 174.876 174.700 -0.324 0.000 1.142 86 T CA -0.544 61.307 62.100 -0.414 0.000 1.007 86 T CB 1.492 70.156 68.868 -0.339 0.000 1.156 86 T HN 0.632 nan 8.240 nan 0.000 0.490 87 M N 1.957 121.447 119.600 -0.184 0.000 2.388 87 M HA 0.215 4.695 4.480 -0.000 0.000 0.265 87 M C 0.820 177.110 176.300 -0.015 0.000 1.088 87 M CA 0.519 55.754 55.300 -0.110 0.000 1.134 87 M CB -0.668 31.887 32.600 -0.075 0.000 1.384 87 M HN 0.660 nan 8.290 nan 0.000 0.447 88 H N 2.832 121.888 119.070 -0.023 0.000 3.046 88 H HA 0.092 4.648 4.556 -0.000 0.000 0.303 88 H C -0.533 174.914 175.328 0.198 0.000 1.002 88 H CA 0.444 56.547 56.048 0.092 0.000 1.460 88 H CB 0.357 30.168 29.762 0.081 0.000 1.493 88 H HN 0.398 nan 8.280 nan 0.000 0.559 89 Q N 3.310 123.022 119.800 -0.148 0.000 2.215 89 Q HA 0.536 4.876 4.340 -0.000 0.000 0.256 89 Q C -0.216 175.826 176.000 0.071 0.000 0.972 89 Q CA -1.003 54.825 55.803 0.042 0.000 0.889 89 Q CB 2.201 30.928 28.738 -0.018 0.000 1.281 89 Q HN 0.829 nan 8.270 nan 0.000 0.456 90 G N 0.748 109.612 108.800 0.106 0.000 3.444 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.685 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.685 90 G C 0.431 175.327 174.900 -0.008 0.000 1.145 90 G CA -0.250 44.869 45.100 0.032 0.000 0.973 90 G HN 0.829 nan 8.290 nan 0.000 0.525 91 S N 0.613 116.284 115.700 -0.048 0.000 2.453 91 S HA -0.173 4.297 4.470 -0.000 0.000 0.250 91 S C 2.738 177.266 174.600 -0.121 0.000 1.044 91 S CA 2.334 60.480 58.200 -0.090 0.000 1.010 91 S CB -0.409 62.751 63.200 -0.067 0.000 0.793 91 S HN 2.323 nan 8.310 nan 0.000 0.493 92 A N 2.031 124.759 122.820 -0.155 0.000 1.852 92 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 92 A C 1.945 179.382 177.584 -0.244 0.000 1.215 92 A CA 1.904 53.776 52.037 -0.274 0.000 0.641 92 A CB -1.369 17.337 19.000 -0.490 0.000 0.838 92 A HN 0.605 nan 8.150 nan 0.000 0.450 93 F N -0.106 119.862 119.950 0.031 0.000 2.325 93 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 93 F C 2.756 178.498 175.800 -0.098 0.000 1.090 93 F CA 0.548 58.567 58.000 0.031 0.000 1.392 93 F CB -0.296 38.785 39.000 0.134 0.000 1.053 93 F HN 0.277 nan 8.300 nan 0.000 0.521 94 A N 0.656 123.287 122.820 -0.315 0.000 1.940 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 94 A C 2.227 179.800 177.584 -0.019 0.000 1.176 94 A CA 1.357 52.958 52.037 -0.728 0.000 0.631 94 A CB -0.981 17.522 19.000 -0.830 0.000 0.814 94 A HN 0.404 nan 8.150 nan 0.000 0.446 95 L N -0.740 120.490 121.223 0.011 0.000 1.976 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 95 L C 2.666 179.609 176.870 0.122 0.000 1.071 95 L CA 1.667 56.557 54.840 0.084 0.000 0.746 95 L CB -0.457 41.605 42.059 0.005 0.000 0.890 95 L HN 0.306 nan 8.230 nan 0.000 0.432 96 K N -0.151 120.311 120.400 0.104 0.000 2.089 96 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 96 K C 2.019 178.695 176.600 0.127 0.000 1.048 96 K CA 1.827 58.187 56.287 0.121 0.000 0.926 96 K CB -0.352 32.249 32.500 0.169 0.000 0.714 96 K HN 0.376 nan 8.250 nan 0.000 0.448 97 A N 0.195 123.096 122.820 0.136 0.000 1.872 97 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 97 A C 2.031 179.631 177.584 0.026 0.000 1.187 97 A CA 0.968 53.053 52.037 0.080 0.000 0.614 97 A CB -0.632 18.446 19.000 0.130 0.000 0.826 97 A HN 0.189 nan 8.150 nan 0.000 0.442 98 F N 0.064 120.057 119.950 0.072 0.000 2.216 98 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 98 F C 2.313 178.136 175.800 0.038 0.000 1.085 98 F CA 1.692 59.724 58.000 0.053 0.000 1.326 98 F CB -0.175 38.840 39.000 0.026 0.000 1.027 98 F HN 0.399 nan 8.300 nan 0.000 0.497 99 E N 0.201 120.529 120.200 0.213 0.000 2.152 99 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 99 E C 2.106 178.759 176.600 0.088 0.000 0.983 99 E CA 0.849 57.325 56.400 0.128 0.000 0.818 99 E CB -0.133 29.625 29.700 0.097 0.000 0.758 99 E HN 0.240 nan 8.360 nan 0.000 0.467 100 A N -0.123 122.743 122.820 0.076 0.000 2.239 100 A HA 0.208 4.527 4.320 -0.000 0.000 0.209 100 A C 1.651 179.259 177.584 0.039 0.000 1.171 100 A CA 0.940 53.006 52.037 0.048 0.000 0.768 100 A CB -0.564 18.459 19.000 0.038 0.000 0.790 100 A HN 0.491 nan 8.150 nan 0.000 0.478 101 G N -2.348 106.487 108.800 0.059 0.000 2.134 101 G HA2 0.172 4.132 3.960 -0.000 0.000 0.209 101 G HA3 0.172 4.132 3.960 -0.000 0.000 0.209 101 G C 0.296 175.209 174.900 0.023 0.000 0.993 101 G CA 0.094 45.226 45.100 0.053 0.000 0.669 101 G HN 1.518 nan 8.290 nan 0.000 0.519 102 A N 0.175 122.976 122.820 -0.032 0.000 2.477 102 A HA 0.700 5.020 4.320 -0.000 0.000 0.246 102 A C 1.512 179.053 177.584 -0.072 0.000 1.078 102 A CA 1.121 53.089 52.037 -0.115 0.000 0.770 102 A CB 0.517 19.356 19.000 -0.268 0.000 1.011 102 A HN 0.917 nan 8.150 nan 0.000 0.494 103 S N 0.757 116.448 115.700 -0.015 0.000 2.522 103 S HA 0.318 4.788 4.470 -0.000 0.000 0.227 103 S C 0.893 175.557 174.600 0.107 0.000 0.986 103 S CA 0.879 59.127 58.200 0.080 0.000 0.929 103 S CB -0.107 63.130 63.200 0.062 0.000 0.769 103 S HN 1.396 nan 8.310 nan 0.000 0.529 104 G N -0.565 108.188 108.800 -0.078 0.000 2.506 104 G HA2 0.524 4.484 3.960 -0.000 0.000 0.292 104 G HA3 0.524 4.484 3.960 -0.000 0.000 0.292 104 G C -2.267 172.547 174.900 -0.144 0.000 1.425 104 G CA -0.710 44.377 45.100 -0.022 0.000 0.788 104 G HN 0.123 nan 8.290 nan 0.000 0.490 105 Y N -0.190 120.039 120.300 -0.118 0.000 2.441 105 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 105 Y C -1.183 174.772 175.900 0.092 0.000 1.061 105 Y CA -0.734 57.326 58.100 -0.068 0.000 1.032 105 Y CB 2.129 40.507 38.460 -0.136 0.000 1.266 105 Y HN 0.562 nan 8.280 nan 0.000 0.441 106 V N 3.914 123.877 119.914 0.081 0.000 3.007 106 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 106 V C -0.684 175.442 176.094 0.055 0.000 1.120 106 V CA -0.822 61.597 62.300 0.199 0.000 0.980 106 V CB 2.575 34.574 31.823 0.294 0.000 1.033 106 V HN 0.818 nan 8.190 nan 0.000 0.429 107 T N 2.185 116.792 114.554 0.088 0.000 2.837 107 T HA 0.283 4.632 4.350 -0.000 0.000 0.285 107 T C 0.880 175.451 174.700 -0.215 0.000 0.984 107 T CA -0.575 61.496 62.100 -0.049 0.000 1.049 107 T CB 1.506 70.408 68.868 0.056 0.000 0.947 107 T HN 0.605 nan 8.240 nan 0.000 0.472 108 K N 1.235 121.384 120.400 -0.418 0.000 2.439 108 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 108 K C 2.133 178.658 176.600 -0.124 0.000 1.041 108 K CA 0.707 56.691 56.287 -0.505 0.000 0.970 108 K CB 0.082 32.233 32.500 -0.582 0.000 0.773 108 K HN 0.625 nan 8.250 nan 0.000 0.479 109 S N -0.566 115.097 115.700 -0.061 0.000 2.593 109 S HA 0.079 4.548 4.470 -0.000 0.000 0.217 109 S C 0.746 175.370 174.600 0.041 0.000 0.966 109 S CA -0.459 57.742 58.200 0.002 0.000 0.914 109 S CB 0.165 63.364 63.200 -0.002 0.000 0.776 109 S HN -0.041 nan 8.310 nan 0.000 0.523 110 S N 2.329 118.067 115.700 0.063 0.000 2.633 110 S HA 0.123 4.593 4.470 -0.000 0.000 0.257 110 S C 0.041 174.697 174.600 0.092 0.000 1.265 110 S CA -0.511 57.739 58.200 0.083 0.000 0.980 110 S CB -0.041 63.225 63.200 0.108 0.000 1.017 110 S HN 0.593 nan 8.310 nan 0.000 0.577 111 D N 1.726 122.177 120.400 0.085 0.000 2.525 111 D HA -0.013 4.627 4.640 -0.000 0.000 0.235 111 D C -1.309 175.061 176.300 0.116 0.000 1.137 111 D CA -1.250 52.801 54.000 0.085 0.000 0.868 111 D CB 0.774 41.615 40.800 0.068 0.000 1.180 111 D HN 0.042 nan 8.370 nan 0.000 0.465 112 P HA -0.216 nan 4.420 nan 0.000 0.217 112 P C 0.935 178.311 177.300 0.126 0.000 1.158 112 P CA 1.826 65.016 63.100 0.149 0.000 0.887 112 P CB -0.093 31.674 31.700 0.112 0.000 0.792 113 A N -0.574 122.297 122.820 0.086 0.000 2.172 113 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 113 A C 2.178 179.801 177.584 0.066 0.000 1.154 113 A CA 1.087 53.163 52.037 0.064 0.000 0.701 113 A CB -0.863 18.164 19.000 0.045 0.000 0.789 113 A HN 0.041 nan 8.150 nan 0.000 0.465 114 E N -0.177 120.076 120.200 0.089 0.000 2.049 114 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 114 E C 1.899 178.540 176.600 0.069 0.000 1.007 114 E CA 1.380 57.838 56.400 0.096 0.000 0.809 114 E CB -0.614 29.168 29.700 0.137 0.000 0.749 114 E HN 0.553 nan 8.360 nan 0.000 0.450 115 L N 0.564 121.811 121.223 0.040 0.000 1.978 115 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 115 L C 2.356 179.176 176.870 -0.082 0.000 1.075 115 L CA 1.767 56.520 54.840 -0.146 0.000 0.767 115 L CB -0.738 41.136 42.059 -0.309 0.000 0.890 115 L HN 0.006 nan 8.230 nan 0.000 0.434 116 V N -1.085 118.823 119.914 -0.009 0.000 2.667 116 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 116 V C 2.432 178.573 176.094 0.078 0.000 1.065 116 V CA 1.654 63.990 62.300 0.059 0.000 1.083 116 V CB -0.872 30.982 31.823 0.052 0.000 0.692 116 V HN 0.546 nan 8.190 nan 0.000 0.468 117 Q N 0.193 120.024 119.800 0.052 0.000 2.172 117 Q HA -0.023 4.316 4.340 -0.000 0.000 0.200 117 Q C 2.444 178.485 176.000 0.067 0.000 0.964 117 Q CA 1.466 57.304 55.803 0.059 0.000 0.855 117 Q CB -0.337 28.432 28.738 0.052 0.000 0.918 117 Q HN 0.677 nan 8.270 nan 0.000 0.444 118 A N 0.633 123.486 122.820 0.055 0.000 1.930 118 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 118 A C 1.976 179.588 177.584 0.046 0.000 1.175 118 A CA 1.021 53.092 52.037 0.057 0.000 0.627 118 A CB -0.488 18.542 19.000 0.050 0.000 0.815 118 A HN 0.294 nan 8.150 nan 0.000 0.443 119 I N 0.217 120.807 120.570 0.033 0.000 2.226 119 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 119 I C 2.378 178.539 176.117 0.073 0.000 1.100 119 I CA 1.742 63.051 61.300 0.016 0.000 1.374 119 I CB -0.281 37.729 38.000 0.017 0.000 1.057 119 I HN 0.457 nan 8.210 nan 0.000 0.413 120 E N 0.760 121.048 120.200 0.147 0.000 2.208 120 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 120 E C 2.271 178.932 176.600 0.101 0.000 0.988 120 E CA 1.008 57.512 56.400 0.173 0.000 0.828 120 E CB -0.213 29.579 29.700 0.154 0.000 0.763 120 E HN 0.523 nan 8.360 nan 0.000 0.478 121 A N 1.677 124.545 122.820 0.080 0.000 1.873 121 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 121 A C 2.198 179.820 177.584 0.063 0.000 1.186 121 A CA 0.918 52.996 52.037 0.069 0.000 0.616 121 A CB -0.450 18.594 19.000 0.073 0.000 0.823 121 A HN 0.125 nan 8.150 nan 0.000 0.442 122 I N -0.359 120.245 120.570 0.058 0.000 2.500 122 I HA -0.143 4.026 4.170 -0.000 0.000 0.252 122 I C 1.965 178.104 176.117 0.037 0.000 1.142 122 I CA 0.737 62.067 61.300 0.051 0.000 1.451 122 I CB -0.088 37.934 38.000 0.037 0.000 1.093 122 I HN 0.262 nan 8.210 nan 0.000 0.430 123 L N 0.183 121.425 121.223 0.031 0.000 2.395 123 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 123 L C 2.599 179.491 176.870 0.037 0.000 1.130 123 L CA 0.590 55.442 54.840 0.020 0.000 0.826 123 L CB -0.510 41.550 42.059 0.001 0.000 0.941 123 L HN 0.198 nan 8.230 nan 0.000 0.451 124 A N -0.371 122.477 122.820 0.048 0.000 1.975 124 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 124 A C 1.801 179.408 177.584 0.037 0.000 1.170 124 A CA 1.277 53.340 52.037 0.044 0.000 0.656 124 A CB -0.099 18.929 19.000 0.047 0.000 0.821 124 A HN 0.457 nan 8.150 nan 0.000 0.449 125 G N -2.007 106.817 108.800 0.041 0.000 2.370 125 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.174 125 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.174 125 G C 0.170 175.097 174.900 0.046 0.000 1.002 125 G CA -0.150 44.973 45.100 0.039 0.000 0.730 125 G HN 0.454 nan 8.290 nan 0.000 0.497 126 R N 0.487 121.019 120.500 0.053 0.000 2.549 126 R HA 0.782 5.121 4.340 -0.000 0.000 0.267 126 R C 0.842 177.197 176.300 0.091 0.000 1.045 126 R CA -0.461 55.677 56.100 0.062 0.000 1.115 126 R CB 0.602 30.937 30.300 0.058 0.000 1.121 126 R HN 0.155 nan 8.270 nan 0.000 0.543 127 R N 0.126 120.691 120.500 0.107 0.000 2.577 127 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 127 R C -0.818 175.591 176.300 0.181 0.000 1.084 127 R CA -0.356 55.855 56.100 0.186 0.000 1.163 127 R CB 1.341 31.747 30.300 0.178 0.000 1.100 127 R HN 0.655 nan 8.270 nan 0.000 0.547 128 A N 2.325 125.301 122.820 0.261 0.000 2.488 128 A HA 0.595 4.915 4.320 -0.000 0.000 0.298 128 A C -1.051 176.719 177.584 0.309 0.000 1.044 128 A CA -0.645 51.521 52.037 0.215 0.000 0.693 128 A CB 1.618 20.707 19.000 0.149 0.000 1.272 128 A HN 0.618 nan 8.150 nan 0.000 0.402 129 M N 1.671 121.425 119.600 0.256 0.000 2.518 129 M HA 0.431 4.911 4.480 -0.000 0.000 0.300 129 M C 0.348 176.770 176.300 0.203 0.000 1.175 129 M CA -0.496 54.975 55.300 0.286 0.000 0.890 129 M CB 2.681 35.412 32.600 0.218 0.000 1.710 129 M HN 0.899 nan 8.290 nan 0.000 0.453 130 S N 1.367 117.196 115.700 0.215 0.000 2.603 130 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 130 S C -2.036 172.640 174.600 0.127 0.000 1.317 130 S CA -1.003 57.295 58.200 0.163 0.000 1.012 130 S CB 0.270 63.574 63.200 0.173 0.000 0.926 130 S HN 0.565 nan 8.310 nan 0.000 0.539 131 P HA -0.054 nan 4.420 nan 0.000 0.229 131 P C 0.824 178.165 177.300 0.068 0.000 1.160 131 P CA 0.885 64.029 63.100 0.074 0.000 0.777 131 P CB -0.132 31.603 31.700 0.059 0.000 0.814 132 D N -0.464 119.983 120.400 0.077 0.000 2.219 132 D HA -0.129 4.510 4.640 -0.000 0.000 0.205 132 D C 1.712 178.054 176.300 0.068 0.000 0.970 132 D CA 0.613 54.652 54.000 0.065 0.000 0.851 132 D CB -0.569 40.270 40.800 0.065 0.000 0.943 132 D HN 0.054 nan 8.370 nan 0.000 0.488 133 I N 1.935 122.564 120.570 0.098 0.000 2.277 133 I HA -0.020 4.150 4.170 -0.000 0.000 0.243 133 I C 2.703 178.853 176.117 0.055 0.000 1.094 133 I CA 0.332 61.689 61.300 0.095 0.000 1.393 133 I CB -1.179 36.926 38.000 0.176 0.000 1.078 133 I HN 0.046 nan 8.210 nan 0.000 0.417 134 A N -0.526 122.331 122.820 0.062 0.000 2.019 134 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 134 A C 2.261 179.851 177.584 0.010 0.000 1.164 134 A CA 1.876 53.929 52.037 0.027 0.000 0.644 134 A CB -0.581 18.439 19.000 0.033 0.000 0.805 134 A HN 0.503 nan 8.150 nan 0.000 0.449 135 Q N 0.091 119.902 119.800 0.019 0.000 2.020 135 Q HA -0.158 4.181 4.340 -0.000 0.000 0.198 135 Q C 1.857 177.857 176.000 0.001 0.000 0.974 135 Q CA 1.901 57.710 55.803 0.009 0.000 0.829 135 Q CB -0.258 28.489 28.738 0.015 0.000 0.894 135 Q HN 0.744 nan 8.270 nan 0.000 0.433 136 E N 0.170 120.373 120.200 0.004 0.000 2.070 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 136 E C 2.074 178.662 176.600 -0.019 0.000 1.004 136 E CA 1.540 57.936 56.400 -0.007 0.000 0.805 136 E CB -0.297 29.400 29.700 -0.003 0.000 0.744 136 E HN 0.432 nan 8.360 nan 0.000 0.451 137 I N 1.062 121.618 120.570 -0.023 0.000 2.142 137 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 137 I C 2.580 178.673 176.117 -0.040 0.000 1.078 137 I CA 1.097 62.372 61.300 -0.041 0.000 1.343 137 I CB -0.266 37.698 38.000 -0.059 0.000 1.046 137 I HN 0.098 nan 8.210 nan 0.000 0.405 138 A N 0.286 123.087 122.820 -0.033 0.000 1.902 138 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 138 A C 2.167 179.738 177.584 -0.023 0.000 1.181 138 A CA 2.016 54.035 52.037 -0.029 0.000 0.623 138 A CB -0.599 18.387 19.000 -0.023 0.000 0.818 138 A HN 0.460 nan 8.150 nan 0.000 0.443 139 E N 0.736 120.925 120.200 -0.018 0.000 2.118 139 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 139 E C 1.694 178.283 176.600 -0.018 0.000 0.992 139 E CA 2.111 58.502 56.400 -0.015 0.000 0.804 139 E CB -0.411 29.283 29.700 -0.011 0.000 0.741 139 E HN 0.724 nan 8.360 nan 0.000 0.458 140 E N -0.521 119.666 120.200 -0.023 0.000 2.208 140 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 140 E C 2.076 178.661 176.600 -0.026 0.000 0.988 140 E CA 0.850 57.234 56.400 -0.026 0.000 0.828 140 E CB -0.139 29.542 29.700 -0.031 0.000 0.763 140 E HN 0.131 nan 8.360 nan 0.000 0.478 141 R N 0.646 121.128 120.500 -0.029 0.000 2.193 141 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 141 R C 1.610 177.896 176.300 -0.023 0.000 1.110 141 R CA 1.001 57.084 56.100 -0.029 0.000 0.988 141 R CB -0.039 30.241 30.300 -0.033 0.000 0.871 141 R HN 0.024 nan 8.270 nan 0.000 0.458 142 V N 0.185 120.087 119.914 -0.020 0.000 2.795 142 V HA 0.016 4.135 4.120 -0.000 0.000 0.243 142 V C 1.321 177.407 176.094 -0.014 0.000 1.069 142 V CA 0.754 63.045 62.300 -0.016 0.000 1.089 142 V CB -0.007 31.808 31.823 -0.014 0.000 0.756 142 V HN 0.249 nan 8.190 nan 0.000 0.471 143 E N 1.044 121.235 120.200 -0.015 0.000 2.499 143 E HA -0.065 4.284 4.350 -0.000 0.000 0.207 143 E C 1.281 177.873 176.600 -0.014 0.000 1.175 143 E CA 0.787 57.179 56.400 -0.014 0.000 0.932 143 E CB -0.225 29.466 29.700 -0.014 0.000 0.906 143 E HN 0.657 nan 8.360 nan 0.000 0.556 144 G N 0.199 108.990 108.800 -0.015 0.000 2.601 144 G HA2 0.034 3.993 3.960 -0.000 0.000 0.214 144 G HA3 0.034 3.993 3.960 -0.000 0.000 0.214 144 G C 0.519 175.411 174.900 -0.013 0.000 2.067 144 G CA -0.509 44.582 45.100 -0.015 0.000 0.774 144 G HN 0.059 nan 8.290 nan 0.000 0.729 145 R N 0.000 120.492 120.500 -0.013 0.000 2.786 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 145 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 145 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535