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 2an9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 Q N 0.314 120.114 119.800 0.001 0.000 2.267 3 Q HA 0.520 4.853 4.340 -0.012 0.000 0.255 3 Q C 0.485 176.490 176.000 0.009 0.000 0.923 3 Q CA 0.924 56.730 55.803 0.004 0.000 0.925 3 Q CB 1.254 29.989 28.738 -0.006 0.000 1.195 3 Q HN 1.284 nan 8.270 nan 0.000 0.417 4 G N 1.977 110.790 108.800 0.023 0.000 2.634 4 G HA2 0.287 4.239 3.960 -0.012 0.000 0.255 4 G HA3 0.287 4.239 3.960 -0.012 0.000 0.255 4 G C -0.646 174.254 174.900 0.000 0.000 1.205 4 G CA -0.424 44.696 45.100 0.033 0.000 0.884 4 G HN 0.595 nan 8.290 nan 0.000 0.549 5 T N 0.559 115.104 114.554 -0.015 0.000 2.837 5 T HA 0.310 4.653 4.350 -0.012 0.000 0.285 5 T C -0.169 174.403 174.700 -0.212 0.000 0.984 5 T CA -0.234 61.777 62.100 -0.149 0.000 1.049 5 T CB 1.364 70.080 68.868 -0.254 0.000 0.947 5 T HN 0.275 nan 8.240 nan 0.000 0.472 6 L N 4.700 125.772 121.223 -0.251 0.000 2.281 6 L HA 0.421 4.754 4.340 -0.012 0.000 0.285 6 L C -1.272 175.339 176.870 -0.432 0.000 1.074 6 L CA -0.303 54.405 54.840 -0.219 0.000 0.817 6 L CB -0.184 41.809 42.059 -0.111 0.000 1.168 6 L HN 0.571 nan 8.230 nan 0.000 0.434 7 Y N 5.118 125.224 120.300 -0.323 0.000 2.360 7 Y HA 0.552 5.098 4.550 -0.008 0.000 0.337 7 Y C 0.029 175.782 175.900 -0.245 0.000 1.039 7 Y CA -0.447 57.390 58.100 -0.438 0.000 1.109 7 Y CB 1.455 39.199 38.460 -1.193 0.000 1.201 7 Y HN 0.397 nan 8.280 nan 0.000 0.458 8 I N 3.766 124.380 120.570 0.074 0.000 2.378 8 I HA 0.438 4.600 4.170 -0.012 0.000 0.291 8 I C -1.081 175.211 176.117 0.291 0.000 0.992 8 I CA -0.874 60.522 61.300 0.161 0.000 1.154 8 I CB 1.345 39.420 38.000 0.124 0.000 1.315 8 I HN 0.217 nan 8.210 nan 0.000 0.448 9 V N 5.041 125.131 119.914 0.293 0.000 2.444 9 V HA 0.529 4.642 4.120 -0.012 0.000 0.294 9 V C -0.263 175.926 176.094 0.158 0.000 1.022 9 V CA -0.320 62.137 62.300 0.262 0.000 0.850 9 V CB 1.612 33.597 31.823 0.270 0.000 0.992 9 V HN 0.792 nan 8.190 nan 0.000 0.426 10 S N 2.475 118.197 115.700 0.035 0.000 2.595 10 S HA 0.995 5.458 4.470 -0.012 0.000 0.281 10 S C -0.468 173.663 174.600 -0.782 0.000 1.117 10 S CA -0.396 57.706 58.200 -0.164 0.000 0.873 10 S CB 2.231 65.506 63.200 0.126 0.000 1.108 10 S HN 1.351 nan 8.310 nan 0.000 0.477 11 A N 2.111 124.531 122.820 -0.668 0.000 2.590 11 A HA 0.761 5.073 4.320 -0.012 0.000 0.294 11 A C -3.283 174.130 177.584 -0.285 0.000 1.046 11 A CA -1.207 50.388 52.037 -0.736 0.000 0.684 11 A CB 0.673 19.413 19.000 -0.433 0.000 1.279 11 A HN 0.504 nan 8.150 nan 0.000 0.415 12 P HA 0.259 nan 4.420 nan 0.000 0.272 12 P C 0.381 177.634 177.300 -0.079 0.000 1.230 12 P CA 0.128 63.210 63.100 -0.031 0.000 0.788 12 P CB 1.012 32.728 31.700 0.027 0.000 0.949 13 S N -0.084 115.566 115.700 -0.083 0.000 2.569 13 S HA 0.339 4.802 4.470 -0.012 0.000 0.274 13 S C 1.454 176.012 174.600 -0.069 0.000 1.353 13 S CA 1.227 59.370 58.200 -0.095 0.000 1.023 13 S CB -1.013 62.102 63.200 -0.142 0.000 0.876 13 S HN 0.905 nan 8.310 nan 0.000 0.540 14 G N 1.476 110.241 108.800 -0.058 0.000 2.143 14 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.249 14 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.249 14 G C 0.458 175.339 174.900 -0.031 0.000 0.981 14 G CA 0.287 45.363 45.100 -0.039 0.000 0.665 14 G HN 1.294 nan 8.290 nan 0.000 0.528 15 A N -0.153 122.641 122.820 -0.043 0.000 2.430 15 A HA 0.644 4.956 4.320 -0.012 0.000 0.243 15 A C 2.289 179.860 177.584 -0.021 0.000 1.254 15 A CA 1.463 53.473 52.037 -0.045 0.000 0.914 15 A CB -0.248 18.696 19.000 -0.093 0.000 0.998 15 A HN 2.314 nan 8.150 nan 0.000 0.515 16 G N 0.912 109.715 108.800 0.005 0.000 2.203 16 G HA2 -0.385 3.568 3.960 -0.012 0.000 0.263 16 G HA3 -0.385 3.568 3.960 -0.012 0.000 0.263 16 G C 0.991 175.923 174.900 0.053 0.000 1.012 16 G CA 1.060 46.198 45.100 0.064 0.000 0.749 16 G HN 0.734 nan 8.290 nan 0.000 0.512 17 K N -0.057 120.334 120.400 -0.015 0.000 2.211 17 K HA 0.022 4.334 4.320 -0.012 0.000 0.203 17 K C 2.466 179.059 176.600 -0.013 0.000 1.050 17 K CA 1.713 57.975 56.287 -0.042 0.000 0.945 17 K CB -0.266 32.181 32.500 -0.088 0.000 0.732 17 K HN 0.327 nan 8.250 nan 0.000 0.451 18 S N 0.729 116.435 115.700 0.011 0.000 2.338 18 S HA -0.124 4.339 4.470 -0.012 0.000 0.218 18 S C 1.985 176.609 174.600 0.041 0.000 1.032 18 S CA 1.586 59.800 58.200 0.023 0.000 0.999 18 S CB -0.232 62.985 63.200 0.029 0.000 0.905 18 S HN 0.650 nan 8.310 nan 0.000 0.439 19 S N 1.844 117.591 115.700 0.079 0.000 2.419 19 S HA 0.030 4.493 4.470 -0.012 0.000 0.233 19 S C 1.819 176.559 174.600 0.234 0.000 1.016 19 S CA 0.716 58.991 58.200 0.126 0.000 0.974 19 S CB -0.689 62.561 63.200 0.082 0.000 0.786 19 S HN 0.368 nan 8.310 nan 0.000 0.492 20 L N 0.582 121.914 121.223 0.182 0.000 2.046 20 L HA -0.012 4.321 4.340 -0.012 0.000 0.208 20 L C 2.564 179.372 176.870 -0.103 0.000 1.077 20 L CA 1.390 56.215 54.840 -0.025 0.000 0.747 20 L CB -0.478 41.479 42.059 -0.171 0.000 0.896 20 L HN 0.329 nan 8.230 nan 0.000 0.432 21 I N -1.066 119.438 120.570 -0.111 0.000 2.286 21 I HA -0.234 3.929 4.170 -0.012 0.000 0.245 21 I C 2.624 178.642 176.117 -0.165 0.000 1.104 21 I CA 0.789 61.960 61.300 -0.215 0.000 1.397 21 I CB -0.263 37.625 38.000 -0.186 0.000 1.072 21 I HN 0.331 nan 8.210 nan 0.000 0.417 22 Q N 0.770 120.530 119.800 -0.065 0.000 2.084 22 Q HA -0.157 4.176 4.340 -0.012 0.000 0.202 22 Q C 2.481 178.457 176.000 -0.040 0.000 0.978 22 Q CA 1.793 57.570 55.803 -0.042 0.000 0.844 22 Q CB -0.460 28.283 28.738 0.008 0.000 0.898 22 Q HN 0.554 nan 8.270 nan 0.000 0.426 23 A N 1.304 124.127 122.820 0.005 0.000 1.877 23 A HA -0.170 4.143 4.320 -0.012 0.000 0.216 23 A C 2.177 179.732 177.584 -0.048 0.000 1.186 23 A CA 1.444 53.499 52.037 0.030 0.000 0.620 23 A CB -0.721 18.381 19.000 0.171 0.000 0.822 23 A HN 0.338 nan 8.150 nan 0.000 0.443 24 L N -0.210 120.941 121.223 -0.119 0.000 2.042 24 L HA -0.118 4.215 4.340 -0.012 0.000 0.210 24 L C 2.168 178.938 176.870 -0.168 0.000 1.076 24 L CA 1.756 56.488 54.840 -0.181 0.000 0.749 24 L CB -0.458 41.417 42.059 -0.306 0.000 0.893 24 L HN 0.387 nan 8.230 nan 0.000 0.432 25 L N -0.685 120.436 121.223 -0.169 0.000 2.201 25 L HA -0.180 4.153 4.340 -0.012 0.000 0.212 25 L C 2.507 179.314 176.870 -0.105 0.000 1.105 25 L CA 1.184 55.938 54.840 -0.143 0.000 0.775 25 L CB -0.539 41.439 42.059 -0.136 0.000 0.913 25 L HN 0.316 nan 8.230 nan 0.000 0.440 26 K N -0.434 119.917 120.400 -0.081 0.000 2.283 26 K HA -0.116 4.197 4.320 -0.012 0.000 0.202 26 K C 1.746 178.308 176.600 -0.063 0.000 1.048 26 K CA 1.679 57.928 56.287 -0.062 0.000 0.948 26 K CB -0.199 32.278 32.500 -0.040 0.000 0.742 26 K HN 0.388 nan 8.250 nan 0.000 0.458 27 T N -1.911 112.602 114.554 -0.069 0.000 3.188 27 T HA 0.082 4.424 4.350 -0.012 0.000 0.250 27 T C 0.210 174.865 174.700 -0.076 0.000 1.077 27 T CA -0.236 61.826 62.100 -0.062 0.000 0.967 27 T CB 0.158 68.992 68.868 -0.056 0.000 1.006 27 T HN -0.047 nan 8.240 nan 0.000 0.552 28 Q N 1.300 121.041 119.800 -0.100 0.000 2.263 28 Q HA 0.471 4.804 4.340 -0.012 0.000 0.266 28 Q C -2.954 172.935 176.000 -0.185 0.000 1.002 28 Q CA -1.820 53.909 55.803 -0.124 0.000 0.790 28 Q CB 2.560 31.234 28.738 -0.107 0.000 1.272 28 Q HN 0.149 nan 8.270 nan 0.000 0.435 29 P HA 0.032 nan 4.420 nan 0.000 0.270 29 P C 0.117 177.147 177.300 -0.450 0.000 1.223 29 P CA -0.013 62.773 63.100 -0.524 0.000 0.785 29 P CB 0.722 31.722 31.700 -1.166 0.000 0.923 30 L N 0.825 121.837 121.223 -0.352 0.000 2.201 30 L HA -0.172 4.160 4.340 -0.012 0.000 0.212 30 L C 1.946 178.766 176.870 -0.083 0.000 1.105 30 L CA 1.298 56.044 54.840 -0.156 0.000 0.775 30 L CB -0.847 41.173 42.059 -0.065 0.000 0.913 30 L HN 0.537 nan 8.230 nan 0.000 0.440 31 Y N -2.606 117.705 120.300 0.017 0.000 2.561 31 Y HA 0.032 4.580 4.550 -0.004 0.000 0.291 31 Y C 1.614 177.530 175.900 0.028 0.000 1.141 31 Y CA 0.032 58.144 58.100 0.020 0.000 1.303 31 Y CB -0.733 37.735 38.460 0.014 0.000 1.015 31 Y HN 0.071 nan 8.280 nan 0.000 0.547 32 D N 0.000 120.396 120.400 -0.007 0.000 2.338 32 D HA 0.131 4.764 4.640 -0.012 0.000 0.224 32 D C -0.032 176.305 176.300 0.062 0.000 0.967 32 D CA 1.251 55.290 54.000 0.066 0.000 0.896 32 D CB 0.378 41.182 40.800 0.007 0.000 1.028 32 D HN 0.238 nan 8.370 nan 0.000 0.493 33 T N 0.482 115.045 114.554 0.015 0.000 3.105 33 T HA 0.488 4.831 4.350 -0.012 0.000 0.321 33 T C -0.756 173.964 174.700 0.033 0.000 1.135 33 T CA -0.771 61.368 62.100 0.064 0.000 1.053 33 T CB 2.751 71.645 68.868 0.044 0.000 1.133 33 T HN -0.196 nan 8.240 nan 0.000 0.463 34 Q N 0.668 120.524 119.800 0.093 0.000 2.495 34 Q HA 0.768 5.101 4.340 -0.012 0.000 0.287 34 Q C -1.316 174.750 176.000 0.109 0.000 1.078 34 Q CA -1.065 54.772 55.803 0.057 0.000 0.793 34 Q CB 3.284 32.050 28.738 0.047 0.000 1.459 34 Q HN 0.485 nan 8.270 nan 0.000 0.422 35 V N 0.608 120.547 119.914 0.041 0.000 2.532 35 V HA 0.430 4.543 4.120 -0.012 0.000 0.295 35 V C -0.395 175.713 176.094 0.023 0.000 1.041 35 V CA -0.143 62.189 62.300 0.054 0.000 0.926 35 V CB 1.856 33.664 31.823 -0.026 0.000 0.992 35 V HN 0.818 nan 8.190 nan 0.000 0.457 36 S N 4.615 120.346 115.700 0.051 0.000 2.549 36 S HA 0.332 4.795 4.470 -0.012 0.000 0.279 36 S C -0.378 174.194 174.600 -0.046 0.000 1.321 36 S CA -0.493 57.729 58.200 0.036 0.000 1.054 36 S CB 0.775 64.022 63.200 0.078 0.000 0.899 36 S HN 0.757 nan 8.310 nan 0.000 0.497 37 V N 5.987 125.872 119.914 -0.047 0.000 2.339 37 V HA 0.252 4.364 4.120 -0.012 0.000 0.261 37 V C 0.469 176.550 176.094 -0.023 0.000 1.058 37 V CA -0.491 61.698 62.300 -0.185 0.000 0.897 37 V CB 0.345 31.944 31.823 -0.374 0.000 1.052 37 V HN 0.915 nan 8.190 nan 0.000 0.480 38 S N 3.627 119.277 115.700 -0.083 0.000 2.592 38 S HA 0.388 4.851 4.470 -0.012 0.000 0.271 38 S C -0.144 174.606 174.600 0.251 0.000 1.326 38 S CA -0.403 57.903 58.200 0.177 0.000 1.024 38 S CB 0.460 63.812 63.200 0.253 0.000 0.921 38 S HN 0.779 nan 8.310 nan 0.000 0.527 39 H N 0.324 119.645 119.070 0.418 0.000 2.481 39 H HA 0.634 5.184 4.556 -0.010 0.000 0.339 39 H C 0.515 176.064 175.328 0.368 0.000 1.131 39 H CA 0.241 56.546 56.048 0.429 0.000 1.301 39 H CB 1.336 31.403 29.762 0.509 0.000 1.476 39 H HN 0.527 nan 8.280 nan 0.000 0.529 40 T N -0.516 114.198 114.554 0.267 0.000 2.821 40 T HA 0.185 4.527 4.350 -0.012 0.000 0.306 40 T C 0.827 175.495 174.700 -0.053 0.000 1.313 40 T CA -0.152 61.889 62.100 -0.098 0.000 1.012 40 T CB 0.823 69.326 68.868 -0.607 0.000 1.298 40 T HN 0.754 nan 8.240 nan 0.000 0.502 41 T N 0.076 114.501 114.554 -0.216 0.000 3.081 41 T HA 0.178 4.521 4.350 -0.012 0.000 0.255 41 T C 0.897 175.573 174.700 -0.040 0.000 1.113 41 T CA -0.093 61.981 62.100 -0.044 0.000 1.082 41 T CB -0.324 68.541 68.868 -0.005 0.000 0.939 41 T HN 0.772 nan 8.240 nan 0.000 0.506 42 R N 1.482 121.880 120.500 -0.170 0.000 2.694 42 R HA 0.249 4.581 4.340 -0.012 0.000 0.268 42 R C -0.158 176.206 176.300 0.107 0.000 1.061 42 R CA -0.609 55.449 56.100 -0.070 0.000 1.133 42 R CB 0.206 30.435 30.300 -0.118 0.000 1.020 42 R HN 0.040 nan 8.270 nan 0.000 0.475 43 Q N 1.746 121.574 119.800 0.047 0.000 2.395 43 Q HA 0.143 4.476 4.340 -0.012 0.000 0.271 43 Q C -1.997 173.956 176.000 -0.077 0.000 1.026 43 Q CA -1.596 54.201 55.803 -0.009 0.000 0.900 43 Q CB 0.308 29.023 28.738 -0.038 0.000 1.266 43 Q HN 0.566 nan 8.270 nan 0.000 0.430 44 P HA 0.097 nan 4.420 nan 0.000 0.268 44 P C -0.294 176.884 177.300 -0.203 0.000 1.205 44 P CA 0.103 62.839 63.100 -0.608 0.000 0.771 44 P CB 0.591 31.791 31.700 -0.833 0.000 0.858 45 R N 3.447 123.890 120.500 -0.095 0.000 2.560 45 R HA 0.331 4.663 4.340 -0.012 0.000 0.270 45 R C -1.939 174.319 176.300 -0.071 0.000 1.074 45 R CA -1.544 54.524 56.100 -0.054 0.000 1.140 45 R CB -0.670 29.615 30.300 -0.024 0.000 1.073 45 R HN 0.382 nan 8.270 nan 0.000 0.527 46 P HA -0.035 nan 4.420 nan 0.000 0.263 46 P C -0.011 177.268 177.300 -0.036 0.000 1.175 46 P CA 0.943 64.019 63.100 -0.040 0.000 0.761 46 P CB 0.421 32.105 31.700 -0.027 0.000 0.794 47 G N 1.495 110.280 108.800 -0.024 0.000 2.273 47 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.280 47 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.280 47 G C -0.090 174.814 174.900 0.008 0.000 1.047 47 G CA -0.111 44.988 45.100 -0.002 0.000 0.869 47 G HN 0.652 nan 8.290 nan 0.000 0.502 48 E N -0.414 119.783 120.200 -0.005 0.000 2.185 48 E HA 0.493 4.836 4.350 -0.012 0.000 0.261 48 E C -0.281 176.403 176.600 0.141 0.000 0.879 48 E CA -0.726 55.691 56.400 0.028 0.000 0.756 48 E CB 1.953 31.618 29.700 -0.060 0.000 1.152 48 E HN 0.130 nan 8.360 nan 0.000 0.416 49 V N 4.562 124.651 119.914 0.292 0.000 2.686 49 V HA 0.107 4.220 4.120 -0.012 0.000 0.295 49 V C 0.048 176.346 176.094 0.341 0.000 1.057 49 V CA -0.388 62.058 62.300 0.243 0.000 1.012 49 V CB 1.348 33.272 31.823 0.167 0.000 1.006 49 V HN 0.703 nan 8.190 nan 0.000 0.477 50 H N 4.083 123.287 119.070 0.224 0.000 2.764 50 H HA 0.280 4.829 4.556 -0.012 0.000 0.341 50 H C 1.129 176.514 175.328 0.096 0.000 1.072 50 H CA 1.196 57.422 56.048 0.297 0.000 1.444 50 H CB 1.130 31.053 29.762 0.268 0.000 1.458 50 H HN 1.025 nan 8.280 nan 0.000 0.572 51 G N 4.153 112.745 108.800 -0.347 0.000 2.179 51 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.260 51 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.260 51 G C 0.921 175.485 174.900 -0.561 0.000 0.977 51 G CA 0.690 45.370 45.100 -0.700 0.000 0.641 51 G HN 0.647 nan 8.290 nan 0.000 0.533 52 E N -1.236 118.767 120.200 -0.329 0.000 2.288 52 E HA 0.162 4.505 4.350 -0.012 0.000 0.200 52 E C 1.912 178.250 176.600 -0.437 0.000 0.880 52 E CA 0.465 56.669 56.400 -0.327 0.000 0.971 52 E CB 0.474 30.021 29.700 -0.254 0.000 0.954 52 E HN 0.670 nan 8.360 nan 0.000 0.489 53 H N -1.721 117.253 119.070 -0.161 0.000 2.337 53 H HA 0.189 4.734 4.556 -0.018 0.000 0.311 53 H C -0.191 174.818 175.328 -0.532 0.000 1.054 53 H CA 0.828 56.753 56.048 -0.204 0.000 1.385 53 H CB 0.486 30.312 29.762 0.107 0.000 1.437 53 H HN -0.020 nan 8.280 nan 0.000 0.553 54 Y N -1.213 118.906 120.300 -0.301 0.000 2.553 54 Y HA 0.291 4.834 4.550 -0.012 0.000 0.347 54 Y C -1.239 174.097 175.900 -0.941 0.000 1.019 54 Y CA -1.319 56.369 58.100 -0.687 0.000 1.032 54 Y CB 1.483 39.269 38.460 -1.123 0.000 1.284 54 Y HN -0.076 nan 8.280 nan 0.000 0.466 55 F N 2.975 122.602 119.950 -0.539 0.000 2.404 55 F HA 0.304 4.827 4.527 -0.007 0.000 0.359 55 F C -0.655 174.922 175.800 -0.371 0.000 1.134 55 F CA -0.286 57.327 58.000 -0.645 0.000 1.160 55 F CB -0.016 38.512 39.000 -0.787 0.000 1.186 55 F HN 0.213 nan 8.300 nan 0.000 0.526 56 F N 3.958 123.901 119.950 -0.011 0.000 2.404 56 F HA 0.478 4.996 4.527 -0.016 0.000 0.358 56 F C 0.259 176.305 175.800 0.410 0.000 1.120 56 F CA -0.880 57.271 58.000 0.251 0.000 1.144 56 F CB 0.680 39.823 39.000 0.238 0.000 1.133 56 F HN 0.183 nan 8.300 nan 0.000 0.495 57 V N 0.567 120.760 119.914 0.465 0.000 3.074 57 V HA 0.607 4.719 4.120 -0.012 0.000 0.314 57 V C -0.374 175.886 176.094 0.278 0.000 1.117 57 V CA -1.167 61.361 62.300 0.381 0.000 1.014 57 V CB 1.858 33.916 31.823 0.392 0.000 1.057 57 V HN 0.563 nan 8.190 nan 0.000 0.438 58 N N 0.429 119.260 118.700 0.218 0.000 2.467 58 N HA 0.176 4.909 4.740 -0.012 0.000 0.262 58 N C 0.878 176.500 175.510 0.187 0.000 1.234 58 N CA 0.346 53.502 53.050 0.176 0.000 0.952 58 N CB 0.685 39.252 38.487 0.133 0.000 1.158 58 N HN 1.098 nan 8.380 nan 0.000 0.463 59 H N 0.991 120.098 119.070 0.061 0.000 2.319 59 H HA -0.140 4.408 4.556 -0.013 0.000 0.297 59 H C 0.634 175.972 175.328 0.017 0.000 1.097 59 H CA 2.100 58.153 56.048 0.009 0.000 1.285 59 H CB 0.250 30.009 29.762 -0.005 0.000 1.368 59 H HN 0.534 nan 8.280 nan 0.000 0.495 60 D N 0.071 120.498 120.400 0.044 0.000 2.117 60 D HA -0.121 4.512 4.640 -0.012 0.000 0.197 60 D C 2.116 178.401 176.300 -0.025 0.000 0.987 60 D CA 1.356 55.342 54.000 -0.023 0.000 0.829 60 D CB -0.243 40.579 40.800 0.036 0.000 0.961 60 D HN 0.595 nan 8.370 nan 0.000 0.460 61 E N -0.589 119.632 120.200 0.035 0.000 2.110 61 E HA -0.139 4.204 4.350 -0.012 0.000 0.193 61 E C 1.747 178.364 176.600 0.028 0.000 0.988 61 E CA 0.482 56.903 56.400 0.035 0.000 0.804 61 E CB -0.138 29.615 29.700 0.088 0.000 0.745 61 E HN 0.228 nan 8.360 nan 0.000 0.458 62 F N 1.368 121.278 119.950 -0.068 0.000 2.206 62 F HA -0.029 4.490 4.527 -0.013 0.000 0.298 62 F C 1.873 177.597 175.800 -0.127 0.000 1.090 62 F CA 1.159 59.136 58.000 -0.037 0.000 1.323 62 F CB 0.210 39.197 39.000 -0.023 0.000 1.028 62 F HN -0.213 nan 8.300 nan 0.000 0.492 63 K N 0.091 120.486 120.400 -0.009 0.000 2.097 63 K HA -0.169 4.144 4.320 -0.012 0.000 0.205 63 K C 1.917 178.430 176.600 -0.145 0.000 1.050 63 K CA 1.671 57.881 56.287 -0.129 0.000 0.938 63 K CB -0.162 32.185 32.500 -0.254 0.000 0.718 63 K HN 0.329 nan 8.250 nan 0.000 0.442 64 E N 0.111 120.227 120.200 -0.139 0.000 2.274 64 E HA -0.073 4.270 4.350 -0.012 0.000 0.194 64 E C 1.836 178.296 176.600 -0.232 0.000 0.996 64 E CA 0.653 56.962 56.400 -0.153 0.000 0.840 64 E CB 0.144 29.775 29.700 -0.116 0.000 0.772 64 E HN 0.258 nan 8.360 nan 0.000 0.491 65 M N -0.011 119.394 119.600 -0.324 0.000 2.200 65 M HA -0.098 4.375 4.480 -0.012 0.000 0.265 65 M C 2.086 178.034 176.300 -0.587 0.000 1.066 65 M CA 1.106 56.072 55.300 -0.557 0.000 1.127 65 M CB -0.042 32.057 32.600 -0.834 0.000 1.379 65 M HN 0.144 nan 8.290 nan 0.000 0.420 66 I N -0.509 119.812 120.570 -0.416 0.000 2.264 66 I HA -0.295 3.867 4.170 -0.012 0.000 0.248 66 I C 2.294 178.282 176.117 -0.214 0.000 1.111 66 I CA 1.141 62.253 61.300 -0.313 0.000 1.382 66 I CB -0.299 37.529 38.000 -0.287 0.000 1.060 66 I HN 0.219 nan 8.210 nan 0.000 0.418 67 S N 0.214 115.800 115.700 -0.189 0.000 2.395 67 S HA -0.048 4.415 4.470 -0.012 0.000 0.225 67 S C 1.853 176.370 174.600 -0.138 0.000 1.027 67 S CA 0.836 58.957 58.200 -0.131 0.000 0.965 67 S CB -0.129 63.004 63.200 -0.111 0.000 0.812 67 S HN 0.388 nan 8.310 nan 0.000 0.482 68 R N 1.134 121.520 120.500 -0.190 0.000 2.323 68 R HA 0.064 4.397 4.340 -0.012 0.000 0.198 68 R C 0.055 176.242 176.300 -0.189 0.000 0.988 68 R CA 0.560 56.549 56.100 -0.184 0.000 1.041 68 R CB -0.208 29.961 30.300 -0.218 0.000 0.926 68 R HN 0.234 nan 8.270 nan 0.000 0.476 69 D N -0.948 119.336 120.400 -0.194 0.000 2.772 69 D HA -0.212 4.421 4.640 -0.012 0.000 0.233 69 D C 0.667 176.837 176.300 -0.217 0.000 1.143 69 D CA 0.707 54.614 54.000 -0.154 0.000 0.700 69 D CB -0.825 39.924 40.800 -0.086 0.000 1.076 69 D HN 0.363 nan 8.370 nan 0.000 0.430 70 A N -0.645 121.927 122.820 -0.413 0.000 2.067 70 A HA 0.181 4.493 4.320 -0.012 0.000 0.217 70 A C 0.636 177.936 177.584 -0.473 0.000 1.156 70 A CA 0.502 52.226 52.037 -0.522 0.000 0.683 70 A CB -0.016 18.525 19.000 -0.765 0.000 0.808 70 A HN 0.254 nan 8.150 nan 0.000 0.455 71 F N -1.204 118.666 119.950 -0.133 0.000 2.404 71 F HA 0.447 4.967 4.527 -0.013 0.000 0.339 71 F C 0.910 176.724 175.800 0.022 0.000 1.105 71 F CA -1.246 56.726 58.000 -0.046 0.000 1.087 71 F CB 1.226 40.214 39.000 -0.021 0.000 1.143 71 F HN -0.052 nan 8.300 nan 0.000 0.491 72 L N 1.424 122.795 121.223 0.247 0.000 2.109 72 L HA 0.006 4.339 4.340 -0.012 0.000 0.207 72 L C 0.399 177.356 176.870 0.145 0.000 1.086 72 L CA 1.554 56.484 54.840 0.150 0.000 0.760 72 L CB -0.516 41.613 42.059 0.115 0.000 0.910 72 L HN 0.762 nan 8.230 nan 0.000 0.437 73 E N -1.389 118.919 120.200 0.180 0.000 2.390 73 E HA 0.433 4.776 4.350 -0.012 0.000 0.277 73 E C -0.954 175.720 176.600 0.123 0.000 0.939 73 E CA -0.840 55.625 56.400 0.109 0.000 0.769 73 E CB 1.036 30.750 29.700 0.023 0.000 1.251 73 E HN 0.215 nan 8.360 nan 0.000 0.450 74 H N -0.117 118.932 119.070 -0.035 0.000 3.016 74 H HA 0.933 5.482 4.556 -0.013 0.000 0.362 74 H C -1.513 173.828 175.328 0.022 0.000 1.233 74 H CA -0.879 55.116 56.048 -0.088 0.000 1.124 74 H CB 1.255 30.883 29.762 -0.223 0.000 1.850 74 H HN 0.982 nan 8.280 nan 0.000 0.549 75 A N 1.082 123.958 122.820 0.092 0.000 2.599 75 A HA 0.410 4.723 4.320 -0.012 0.000 0.290 75 A C -1.286 176.363 177.584 0.108 0.000 1.101 75 A CA -0.825 51.211 52.037 -0.001 0.000 0.674 75 A CB 1.824 20.729 19.000 -0.158 0.000 1.277 75 A HN 0.735 nan 8.150 nan 0.000 0.419 76 E N 0.274 120.477 120.200 0.004 0.000 2.146 76 E HA 0.552 4.895 4.350 -0.012 0.000 0.282 76 E C -1.453 175.105 176.600 -0.070 0.000 0.989 76 E CA -0.317 56.008 56.400 -0.125 0.000 0.799 76 E CB 1.236 30.818 29.700 -0.198 0.000 1.088 76 E HN 0.419 nan 8.360 nan 0.000 0.397 77 V N 5.442 125.371 119.914 0.026 0.000 2.525 77 V HA 0.214 4.327 4.120 -0.012 0.000 0.299 77 V C -0.314 175.902 176.094 0.204 0.000 1.034 77 V CA -0.809 61.523 62.300 0.053 0.000 0.863 77 V CB 1.167 32.905 31.823 -0.141 0.000 0.999 77 V HN 0.885 nan 8.190 nan 0.000 0.423 78 F N 4.877 124.821 119.950 -0.010 0.000 2.969 78 F HA -0.199 4.321 4.527 -0.012 0.000 0.273 78 F C 1.282 177.079 175.800 -0.006 0.000 0.986 78 F CA 1.394 59.398 58.000 0.007 0.000 0.926 78 F CB -0.816 38.197 39.000 0.021 0.000 0.887 78 F HN 1.317 nan 8.300 nan 0.000 0.816 79 G N 1.347 110.029 108.800 -0.196 0.000 2.179 79 G HA2 -0.340 3.612 3.960 -0.012 0.000 0.257 79 G HA3 -0.340 3.612 3.960 -0.012 0.000 0.257 79 G C 0.064 174.781 174.900 -0.305 0.000 1.010 79 G CA 0.543 45.463 45.100 -0.299 0.000 0.736 79 G HN 0.902 nan 8.290 nan 0.000 0.513 80 N N -2.176 116.355 118.700 -0.281 0.000 2.825 80 N HA 0.641 5.373 4.740 -0.012 0.000 0.253 80 N C -1.248 173.955 175.510 -0.512 0.000 1.426 80 N CA -0.884 51.944 53.050 -0.370 0.000 0.851 80 N CB 1.171 39.488 38.487 -0.284 0.000 1.470 80 N HN 0.104 nan 8.380 nan 0.000 0.517 81 Y N 0.548 120.568 120.300 -0.466 0.000 2.360 81 Y HA 0.529 5.071 4.550 -0.013 0.000 0.337 81 Y C -0.879 174.556 175.900 -0.774 0.000 1.039 81 Y CA -0.277 57.442 58.100 -0.635 0.000 1.109 81 Y CB 0.860 38.591 38.460 -1.215 0.000 1.201 81 Y HN 0.364 nan 8.280 nan 0.000 0.458 82 Y N 0.305 120.552 120.300 -0.088 0.000 2.492 82 Y HA 0.757 5.299 4.550 -0.014 0.000 0.346 82 Y C 0.245 176.286 175.900 0.235 0.000 0.997 82 Y CA -1.395 56.786 58.100 0.136 0.000 1.025 82 Y CB 2.670 41.187 38.460 0.094 0.000 1.263 82 Y HN 0.715 nan 8.280 nan 0.000 0.454 83 G N 0.177 109.144 108.800 0.278 0.000 2.718 83 G HA2 0.524 4.477 3.960 -0.012 0.000 0.295 83 G HA3 0.524 4.477 3.960 -0.012 0.000 0.295 83 G C -1.605 173.316 174.900 0.034 0.000 1.421 83 G CA -0.893 43.973 45.100 -0.390 0.000 0.902 83 G HN 0.370 nan 8.290 nan 0.000 0.501 84 T N 1.074 115.718 114.554 0.150 0.000 2.801 84 T HA 0.427 4.769 4.350 -0.012 0.000 0.306 84 T C 0.564 175.551 174.700 0.478 0.000 1.020 84 T CA -0.114 62.177 62.100 0.319 0.000 0.948 84 T CB 1.063 70.050 68.868 0.199 0.000 0.962 84 T HN 0.607 nan 8.240 nan 0.000 0.465 85 S N 2.545 118.552 115.700 0.511 0.000 2.544 85 S HA 0.042 4.505 4.470 -0.012 0.000 0.290 85 S C 1.656 176.350 174.600 0.158 0.000 1.276 85 S CA -0.314 58.046 58.200 0.266 0.000 1.075 85 S CB 0.280 63.623 63.200 0.238 0.000 0.849 85 S HN 0.744 nan 8.310 nan 0.000 0.494 86 R N 3.396 123.941 120.500 0.074 0.000 2.075 86 R HA -0.116 4.217 4.340 -0.012 0.000 0.232 86 R C 2.220 178.542 176.300 0.037 0.000 1.126 86 R CA 1.952 58.084 56.100 0.054 0.000 0.963 86 R CB -0.304 30.006 30.300 0.017 0.000 0.858 86 R HN 0.938 nan 8.270 nan 0.000 0.435 87 E N 0.094 120.301 120.200 0.012 0.000 2.051 87 E HA -0.199 4.144 4.350 -0.012 0.000 0.192 87 E C 1.763 178.383 176.600 0.034 0.000 0.991 87 E CA 1.441 57.846 56.400 0.008 0.000 0.799 87 E CB -0.280 29.408 29.700 -0.019 0.000 0.748 87 E HN 0.386 nan 8.360 nan 0.000 0.449 88 A N 1.106 123.962 122.820 0.060 0.000 1.969 88 A HA -0.096 4.216 4.320 -0.012 0.000 0.218 88 A C 2.205 179.835 177.584 0.077 0.000 1.169 88 A CA 1.207 53.293 52.037 0.081 0.000 0.635 88 A CB -0.410 18.665 19.000 0.125 0.000 0.810 88 A HN 0.353 nan 8.150 nan 0.000 0.445 89 I N 0.209 120.827 120.570 0.079 0.000 2.163 89 I HA -0.202 3.961 4.170 -0.012 0.000 0.240 89 I C 2.328 178.476 176.117 0.051 0.000 1.081 89 I CA 1.548 62.889 61.300 0.069 0.000 1.353 89 I CB -1.686 36.356 38.000 0.071 0.000 1.054 89 I HN 0.454 nan 8.210 nan 0.000 0.407 90 E N 0.205 120.430 120.200 0.042 0.000 2.118 90 E HA -0.250 4.093 4.350 -0.012 0.000 0.195 90 E C 2.191 178.810 176.600 0.031 0.000 0.992 90 E CA 1.084 57.502 56.400 0.031 0.000 0.804 90 E CB -0.085 29.628 29.700 0.023 0.000 0.741 90 E HN 0.570 nan 8.360 nan 0.000 0.458 91 Q N -0.055 119.766 119.800 0.036 0.000 2.123 91 Q HA -0.089 4.244 4.340 -0.012 0.000 0.199 91 Q C 2.284 178.309 176.000 0.042 0.000 0.966 91 Q CA 0.916 56.740 55.803 0.035 0.000 0.845 91 Q CB 0.285 29.044 28.738 0.035 0.000 0.907 91 Q HN 0.146 nan 8.270 nan 0.000 0.439 92 V N 0.902 120.846 119.914 0.051 0.000 2.346 92 V HA -0.213 3.900 4.120 -0.012 0.000 0.244 92 V C 2.156 178.282 176.094 0.054 0.000 1.037 92 V CA 1.238 63.572 62.300 0.057 0.000 1.029 92 V CB -0.415 31.447 31.823 0.065 0.000 0.663 92 V HN 0.335 nan 8.190 nan 0.000 0.454 93 L N 0.456 121.708 121.223 0.048 0.000 2.081 93 L HA -0.218 4.114 4.340 -0.012 0.000 0.212 93 L C 2.642 179.532 176.870 0.033 0.000 1.080 93 L CA 1.738 56.602 54.840 0.040 0.000 0.754 93 L CB -0.754 41.323 42.059 0.030 0.000 0.893 93 L HN 0.385 nan 8.230 nan 0.000 0.433 94 A N -0.362 122.476 122.820 0.030 0.000 2.067 94 A HA -0.154 4.159 4.320 -0.012 0.000 0.219 94 A C 2.229 179.828 177.584 0.026 0.000 1.158 94 A CA 1.765 53.816 52.037 0.023 0.000 0.661 94 A CB -0.740 18.271 19.000 0.020 0.000 0.801 94 A HN 0.531 nan 8.150 nan 0.000 0.452 95 T N -4.686 109.889 114.554 0.035 0.000 3.129 95 T HA 0.401 4.743 4.350 -0.012 0.000 0.251 95 T C 1.293 176.021 174.700 0.047 0.000 1.117 95 T CA 1.051 63.174 62.100 0.039 0.000 1.034 95 T CB 0.032 68.929 68.868 0.048 0.000 0.968 95 T HN 1.602 nan 8.240 nan 0.000 0.526 96 G N 0.467 109.296 108.800 0.047 0.000 2.159 96 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.227 96 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.227 96 G C -0.018 174.928 174.900 0.077 0.000 0.986 96 G CA -0.174 44.957 45.100 0.052 0.000 0.651 96 G HN 0.662 nan 8.290 nan 0.000 0.523 97 V N 1.701 121.665 119.914 0.084 0.000 2.583 97 V HA 0.372 4.485 4.120 -0.012 0.000 0.287 97 V C 0.220 176.377 176.094 0.105 0.000 1.051 97 V CA -0.558 61.802 62.300 0.100 0.000 1.010 97 V CB 1.398 33.278 31.823 0.094 0.000 0.988 97 V HN 0.260 nan 8.190 nan 0.000 0.478 98 D N 3.457 123.942 120.400 0.141 0.000 2.348 98 D HA 0.343 4.976 4.640 -0.012 0.000 0.253 98 D C -0.345 176.080 176.300 0.208 0.000 1.161 98 D CA 0.123 54.238 54.000 0.192 0.000 0.876 98 D CB 1.604 42.583 40.800 0.298 0.000 1.160 98 D HN 0.235 nan 8.370 nan 0.000 0.459 99 V N 3.645 123.657 119.914 0.163 0.000 2.409 99 V HA 0.305 4.418 4.120 -0.012 0.000 0.291 99 V C -0.295 175.878 176.094 0.132 0.000 1.020 99 V CA -0.799 61.597 62.300 0.161 0.000 0.848 99 V CB 0.945 32.828 31.823 0.101 0.000 0.990 99 V HN 0.330 nan 8.190 nan 0.000 0.430 100 F N 5.075 125.095 119.950 0.116 0.000 2.404 100 F HA 0.543 5.070 4.527 -0.000 0.000 0.345 100 F C 0.203 176.048 175.800 0.076 0.000 1.110 100 F CA -0.379 57.689 58.000 0.113 0.000 1.130 100 F CB 1.252 40.276 39.000 0.039 0.000 1.129 100 F HN 0.221 nan 8.300 nan 0.000 0.500 101 L N 3.953 125.297 121.223 0.202 0.000 2.295 101 L HA 0.284 4.617 4.340 -0.012 0.000 0.281 101 L C -0.595 176.377 176.870 0.170 0.000 1.018 101 L CA -0.731 54.198 54.840 0.150 0.000 0.841 101 L CB 1.088 43.209 42.059 0.103 0.000 1.218 101 L HN 0.441 nan 8.230 nan 0.000 0.424 102 D N 6.150 126.630 120.400 0.134 0.000 2.453 102 D HA 0.421 5.054 4.640 -0.012 0.000 0.223 102 D C -0.472 175.870 176.300 0.070 0.000 1.183 102 D CA -0.060 54.001 54.000 0.101 0.000 0.933 102 D CB 0.296 41.131 40.800 0.059 0.000 1.038 102 D HN 0.448 nan 8.370 nan 0.000 0.513 103 I N -0.274 120.343 120.570 0.079 0.000 3.191 103 I HA 0.563 4.726 4.170 -0.012 0.000 0.313 103 I C -0.297 175.853 176.117 0.054 0.000 1.193 103 I CA -1.097 60.230 61.300 0.046 0.000 0.968 103 I CB 2.037 40.075 38.000 0.063 0.000 1.262 103 I HN 0.010 nan 8.210 nan 0.000 0.456 104 D N 2.644 123.041 120.400 -0.005 0.000 2.478 104 D HA 0.045 4.678 4.640 -0.012 0.000 0.274 104 D C 0.956 177.325 176.300 0.115 0.000 1.234 104 D CA -0.447 53.577 54.000 0.039 0.000 1.069 104 D CB 0.483 41.238 40.800 -0.074 0.000 1.113 104 D HN 0.938 nan 8.370 nan 0.000 0.571 105 W N -0.251 121.122 121.300 0.122 0.000 2.425 105 W HA -0.084 4.568 4.660 -0.013 0.000 0.277 105 W C 1.430 177.943 176.519 -0.010 0.000 1.231 105 W CA 0.405 57.833 57.345 0.139 0.000 1.248 105 W CB -0.867 28.613 29.460 0.033 0.000 1.117 105 W HN 0.350 nan 8.180 nan 0.000 0.568 106 Q N 0.938 120.181 119.800 -0.928 0.000 2.079 106 Q HA -0.052 4.281 4.340 -0.012 0.000 0.200 106 Q C 2.779 178.551 176.000 -0.380 0.000 0.974 106 Q CA 1.880 57.123 55.803 -0.934 0.000 0.840 106 Q CB -0.767 27.366 28.738 -1.008 0.000 0.898 106 Q HN 0.422 nan 8.270 nan 0.000 0.430 107 G N 0.968 109.618 108.800 -0.251 0.000 2.418 107 G HA2 -0.229 3.723 3.960 -0.012 0.000 0.217 107 G HA3 -0.229 3.723 3.960 -0.012 0.000 0.217 107 G C 1.526 176.396 174.900 -0.051 0.000 1.158 107 G CA 0.864 45.896 45.100 -0.113 0.000 0.771 107 G HN 0.411 nan 8.290 nan 0.000 0.545 108 A N 0.220 123.039 122.820 -0.003 0.000 1.972 108 A HA -0.052 4.261 4.320 -0.012 0.000 0.219 108 A C 2.324 179.880 177.584 -0.047 0.000 1.169 108 A CA 1.828 53.865 52.037 -0.000 0.000 0.635 108 A CB -0.338 18.688 19.000 0.043 0.000 0.810 108 A HN 0.466 nan 8.150 nan 0.000 0.446 109 Q N -0.733 119.053 119.800 -0.024 0.000 2.079 109 Q HA -0.213 4.120 4.340 -0.012 0.000 0.200 109 Q C 2.305 178.281 176.000 -0.041 0.000 0.974 109 Q CA 1.648 57.440 55.803 -0.019 0.000 0.840 109 Q CB -0.199 28.561 28.738 0.035 0.000 0.898 109 Q HN 0.791 nan 8.270 nan 0.000 0.430 110 Q N 0.069 119.835 119.800 -0.057 0.000 2.084 110 Q HA -0.144 4.189 4.340 -0.012 0.000 0.202 110 Q C 2.113 178.094 176.000 -0.031 0.000 0.978 110 Q CA 0.941 56.716 55.803 -0.047 0.000 0.844 110 Q CB 0.022 28.722 28.738 -0.063 0.000 0.898 110 Q HN 0.345 nan 8.270 nan 0.000 0.426 111 I N 0.699 121.251 120.570 -0.029 0.000 2.226 111 I HA -0.242 3.920 4.170 -0.012 0.000 0.245 111 I C 2.268 178.355 176.117 -0.049 0.000 1.100 111 I CA 1.418 62.703 61.300 -0.025 0.000 1.374 111 I CB -0.911 37.079 38.000 -0.016 0.000 1.057 111 I HN 0.254 nan 8.210 nan 0.000 0.413 112 R N 0.373 120.833 120.500 -0.066 0.000 2.096 112 R HA -0.265 4.068 4.340 -0.012 0.000 0.240 112 R C 2.270 178.523 176.300 -0.078 0.000 1.139 112 R CA 1.855 57.904 56.100 -0.084 0.000 0.952 112 R CB -0.417 29.826 30.300 -0.094 0.000 0.854 112 R HN 0.316 nan 8.270 nan 0.000 0.436 113 Q N 1.052 120.817 119.800 -0.058 0.000 2.124 113 Q HA -0.139 4.193 4.340 -0.012 0.000 0.202 113 Q C 1.468 177.437 176.000 -0.052 0.000 0.977 113 Q CA 1.804 57.577 55.803 -0.051 0.000 0.850 113 Q CB 0.125 28.843 28.738 -0.034 0.000 0.901 113 Q HN 0.191 nan 8.270 nan 0.000 0.429 114 K N -1.330 119.044 120.400 -0.042 0.000 2.186 114 K HA 0.132 4.444 4.320 -0.012 0.000 0.202 114 K C -0.024 176.548 176.600 -0.048 0.000 1.052 114 K CA 0.534 56.801 56.287 -0.033 0.000 0.965 114 K CB 0.451 32.945 32.500 -0.010 0.000 0.746 114 K HN 0.181 nan 8.250 nan 0.000 0.457 115 M N 1.125 120.686 119.600 -0.064 0.000 2.066 115 M HA 0.212 4.685 4.480 -0.012 0.000 0.264 115 M C -2.443 173.775 176.300 -0.137 0.000 0.886 115 M CA -1.778 53.477 55.300 -0.075 0.000 0.810 115 M CB 1.093 33.668 32.600 -0.041 0.000 1.451 115 M HN -0.174 nan 8.290 nan 0.000 0.373 116 P HA 0.021 nan 4.420 nan 0.000 0.245 116 P C 0.717 177.783 177.300 -0.391 0.000 1.206 116 P CA 0.937 63.847 63.100 -0.317 0.000 0.781 116 P CB 0.037 31.527 31.700 -0.350 0.000 0.994 117 H N -0.755 118.279 119.070 -0.061 0.000 2.529 117 H HA 0.396 4.944 4.556 -0.013 0.000 0.277 117 H C 0.805 176.066 175.328 -0.112 0.000 1.004 117 H CA -0.488 55.516 56.048 -0.075 0.000 1.167 117 H CB -0.271 29.452 29.762 -0.065 0.000 1.445 117 H HN 0.055 nan 8.280 nan 0.000 0.554 118 A N 2.184 124.972 122.820 -0.053 0.000 2.531 118 A HA 0.159 4.472 4.320 -0.012 0.000 0.236 118 A C 0.622 178.135 177.584 -0.119 0.000 1.062 118 A CA 0.015 51.983 52.037 -0.114 0.000 0.760 118 A CB 0.353 19.294 19.000 -0.097 0.000 0.995 118 A HN 0.250 nan 8.150 nan 0.000 0.501 119 R N 1.354 121.738 120.500 -0.193 0.000 2.532 119 R HA 0.526 4.859 4.340 -0.012 0.000 0.295 119 R C -0.480 175.864 176.300 0.073 0.000 0.968 119 R CA -0.199 55.870 56.100 -0.052 0.000 0.916 119 R CB 1.800 32.074 30.300 -0.044 0.000 1.124 119 R HN 0.872 nan 8.270 nan 0.000 0.463 120 S N 2.448 118.257 115.700 0.181 0.000 2.500 120 S HA 0.605 5.068 4.470 -0.012 0.000 0.301 120 S C -0.077 174.851 174.600 0.547 0.000 1.092 120 S CA -0.863 57.507 58.200 0.284 0.000 1.030 120 S CB 1.300 64.502 63.200 0.004 0.000 1.031 120 S HN 0.485 nan 8.310 nan 0.000 0.483 121 I N 3.043 123.962 120.570 0.582 0.000 2.389 121 I HA 0.441 4.603 4.170 -0.012 0.000 0.288 121 I C -1.067 175.290 176.117 0.400 0.000 0.999 121 I CA -0.591 61.004 61.300 0.490 0.000 1.129 121 I CB 1.315 39.509 38.000 0.325 0.000 1.288 121 I HN 0.635 nan 8.210 nan 0.000 0.444 122 F N 7.113 127.142 119.950 0.133 0.000 2.422 122 F HA 0.632 5.153 4.527 -0.009 0.000 0.333 122 F C -0.313 175.471 175.800 -0.027 0.000 1.095 122 F CA -0.504 57.404 58.000 -0.154 0.000 1.038 122 F CB 1.218 39.999 39.000 -0.365 0.000 1.156 122 F HN 0.197 nan 8.300 nan 0.000 0.483 123 I N 6.781 127.113 120.570 -0.398 0.000 2.418 123 I HA 0.334 4.496 4.170 -0.012 0.000 0.287 123 I C -1.017 175.016 176.117 -0.139 0.000 1.008 123 I CA -0.564 60.626 61.300 -0.183 0.000 1.104 123 I CB 1.599 39.477 38.000 -0.202 0.000 1.264 123 I HN 0.366 nan 8.210 nan 0.000 0.438 124 L N 7.598 128.833 121.223 0.021 0.000 2.334 124 L HA 0.606 4.939 4.340 -0.012 0.000 0.272 124 L C -2.244 174.621 176.870 -0.008 0.000 1.020 124 L CA -1.847 53.015 54.840 0.036 0.000 0.812 124 L CB 2.124 44.209 42.059 0.043 0.000 1.264 124 L HN 0.291 nan 8.230 nan 0.000 0.439 125 P HA 0.185 nan 4.420 nan 0.000 0.276 125 P C -2.366 174.925 177.300 -0.016 0.000 1.252 125 P CA -1.481 61.611 63.100 -0.013 0.000 0.802 125 P CB 0.264 31.956 31.700 -0.013 0.000 1.035 126 P HA -0.013 nan 4.420 nan 0.000 0.236 126 P C 0.014 177.302 177.300 -0.019 0.000 1.177 126 P CA 0.786 63.877 63.100 -0.015 0.000 0.773 126 P CB 0.235 31.930 31.700 -0.008 0.000 0.878 127 S N -2.731 112.957 115.700 -0.019 0.000 2.627 127 S HA 0.290 4.752 4.470 -0.012 0.000 0.268 127 S C 0.503 175.091 174.600 -0.020 0.000 1.130 127 S CA -0.888 57.299 58.200 -0.021 0.000 0.819 127 S CB 1.524 64.714 63.200 -0.016 0.000 1.100 127 S HN -0.187 nan 8.310 nan 0.000 0.465 128 K N -0.370 120.017 120.400 -0.020 0.000 2.062 128 K HA 0.110 4.423 4.320 -0.012 0.000 0.205 128 K C 1.583 178.175 176.600 -0.014 0.000 1.051 128 K CA 1.077 57.354 56.287 -0.017 0.000 0.941 128 K CB -0.244 32.246 32.500 -0.018 0.000 0.719 128 K HN 0.625 nan 8.250 nan 0.000 0.440 129 I N 1.652 122.214 120.570 -0.013 0.000 2.208 129 I HA -0.243 3.920 4.170 -0.012 0.000 0.245 129 I C 2.291 178.402 176.117 -0.010 0.000 1.097 129 I CA 1.536 62.830 61.300 -0.010 0.000 1.363 129 I CB -0.789 37.205 38.000 -0.009 0.000 1.051 129 I HN 0.311 nan 8.210 nan 0.000 0.413 130 E N 1.139 121.333 120.200 -0.010 0.000 2.106 130 E HA -0.219 4.124 4.350 -0.012 0.000 0.192 130 E C 2.046 178.640 176.600 -0.010 0.000 0.984 130 E CA 0.889 57.283 56.400 -0.009 0.000 0.806 130 E CB -0.362 29.333 29.700 -0.007 0.000 0.750 130 E HN 0.261 nan 8.360 nan 0.000 0.458 131 L N 1.117 122.333 121.223 -0.012 0.000 2.012 131 L HA -0.161 4.172 4.340 -0.012 0.000 0.210 131 L C 1.869 178.730 176.870 -0.015 0.000 1.073 131 L CA 2.635 57.467 54.840 -0.014 0.000 0.748 131 L CB -1.047 41.004 42.059 -0.014 0.000 0.891 131 L HN 0.265 nan 8.230 nan 0.000 0.431 132 D N -1.054 119.338 120.400 -0.013 0.000 2.117 132 D HA -0.254 4.379 4.640 -0.012 0.000 0.197 132 D C 2.393 178.686 176.300 -0.012 0.000 0.987 132 D CA 1.305 55.298 54.000 -0.012 0.000 0.829 132 D CB -0.131 40.663 40.800 -0.009 0.000 0.961 132 D HN 0.288 nan 8.370 nan 0.000 0.460 133 R N -0.312 120.182 120.500 -0.011 0.000 2.096 133 R HA -0.079 4.254 4.340 -0.012 0.000 0.235 133 R C 2.357 178.649 176.300 -0.014 0.000 1.127 133 R CA 1.247 57.340 56.100 -0.011 0.000 0.968 133 R CB 0.045 30.339 30.300 -0.010 0.000 0.861 133 R HN 0.183 nan 8.270 nan 0.000 0.440 134 R N -0.046 120.445 120.500 -0.015 0.000 2.062 134 R HA -0.033 4.300 4.340 -0.012 0.000 0.229 134 R C 2.431 178.716 176.300 -0.024 0.000 1.128 134 R CA 1.209 57.298 56.100 -0.019 0.000 0.960 134 R CB -0.406 29.884 30.300 -0.017 0.000 0.855 134 R HN 0.179 nan 8.270 nan 0.000 0.432 135 L N 0.642 121.850 121.223 -0.026 0.000 2.013 135 L HA -0.241 4.092 4.340 -0.012 0.000 0.212 135 L C 2.649 179.504 176.870 -0.025 0.000 1.073 135 L CA 1.534 56.355 54.840 -0.033 0.000 0.753 135 L CB -0.486 41.553 42.059 -0.032 0.000 0.890 135 L HN 0.167 nan 8.230 nan 0.000 0.432 136 R N -0.064 120.426 120.500 -0.017 0.000 2.117 136 R HA -0.104 4.228 4.340 -0.012 0.000 0.243 136 R C 1.459 177.752 176.300 -0.012 0.000 1.143 136 R CA 0.798 56.891 56.100 -0.011 0.000 0.968 136 R CB -0.652 29.643 30.300 -0.009 0.000 0.863 136 R HN 0.580 nan 8.270 nan 0.000 0.444 137 G N 0.890 109.680 108.800 -0.016 0.000 2.583 137 G HA2 -0.422 3.531 3.960 -0.012 0.000 0.292 137 G HA3 -0.422 3.531 3.960 -0.012 0.000 0.292 137 G C 0.503 175.394 174.900 -0.014 0.000 1.203 137 G CA 0.672 45.761 45.100 -0.017 0.000 0.987 137 G HN 0.335 nan 8.290 nan 0.000 0.554 138 R N 2.540 123.032 120.500 -0.013 0.000 2.377 138 R HA 0.264 4.597 4.340 -0.012 0.000 0.207 138 R C 2.122 178.417 176.300 -0.008 0.000 1.075 138 R CA 1.853 57.947 56.100 -0.011 0.000 1.035 138 R CB -1.132 29.162 30.300 -0.010 0.000 0.857 138 R HN 2.426 nan 8.270 nan 0.000 0.475 139 G N 0.074 108.870 108.800 -0.006 0.000 2.198 139 G HA2 -0.335 3.618 3.960 -0.012 0.000 0.260 139 G HA3 -0.335 3.618 3.960 -0.012 0.000 0.260 139 G C 0.457 175.356 174.900 -0.002 0.000 1.025 139 G CA 0.643 45.740 45.100 -0.004 0.000 0.769 139 G HN 0.531 nan 8.290 nan 0.000 0.507 140 Q N -0.701 119.098 119.800 -0.001 0.000 2.319 140 Q HA 0.118 4.451 4.340 -0.012 0.000 0.209 140 Q C 0.244 176.247 176.000 0.005 0.000 0.884 140 Q CA -0.149 55.654 55.803 0.001 0.000 0.938 140 Q CB 0.507 29.246 28.738 0.001 0.000 1.098 140 Q HN 0.537 nan 8.270 nan 0.000 0.517 141 D N 1.278 121.682 120.400 0.007 0.000 2.339 141 D HA 0.058 4.691 4.640 -0.012 0.000 0.245 141 D C 0.157 176.464 176.300 0.012 0.000 1.115 141 D CA 0.079 54.086 54.000 0.013 0.000 0.917 141 D CB 1.119 41.929 40.800 0.017 0.000 1.192 141 D HN 0.066 nan 8.370 nan 0.000 0.428 142 S N 0.333 116.042 115.700 0.015 0.000 2.589 142 S HA 0.047 4.509 4.470 -0.012 0.000 0.265 142 S C 1.045 175.653 174.600 0.014 0.000 1.342 142 S CA -0.508 57.700 58.200 0.013 0.000 1.005 142 S CB 1.102 64.310 63.200 0.015 0.000 0.909 142 S HN 0.387 nan 8.310 nan 0.000 0.555 143 E N 0.824 121.031 120.200 0.012 0.000 2.204 143 E HA -0.159 4.183 4.350 -0.012 0.000 0.195 143 E C 1.627 178.237 176.600 0.016 0.000 0.990 143 E CA 1.232 57.639 56.400 0.012 0.000 0.821 143 E CB -0.101 29.605 29.700 0.009 0.000 0.750 143 E HN 0.738 nan 8.360 nan 0.000 0.477 144 E N 0.104 120.315 120.200 0.019 0.000 2.072 144 E HA -0.106 4.236 4.350 -0.012 0.000 0.190 144 E C 2.118 178.738 176.600 0.033 0.000 0.982 144 E CA 0.591 57.005 56.400 0.023 0.000 0.803 144 E CB 0.007 29.720 29.700 0.021 0.000 0.755 144 E HN -0.013 nan 8.360 nan 0.000 0.453 145 V N 1.087 121.024 119.914 0.037 0.000 2.358 145 V HA -0.209 3.904 4.120 -0.012 0.000 0.246 145 V C 2.042 178.166 176.094 0.051 0.000 1.047 145 V CA 1.092 63.425 62.300 0.055 0.000 1.035 145 V CB -0.317 31.540 31.823 0.057 0.000 0.658 145 V HN 0.301 nan 8.190 nan 0.000 0.452 146 I N 0.732 121.321 120.570 0.031 0.000 2.264 146 I HA -0.240 3.922 4.170 -0.012 0.000 0.248 146 I C 2.684 178.813 176.117 0.020 0.000 1.111 146 I CA 1.980 63.291 61.300 0.019 0.000 1.382 146 I CB -1.608 36.398 38.000 0.011 0.000 1.060 146 I HN 0.318 nan 8.210 nan 0.000 0.418 147 A N 0.480 123.315 122.820 0.025 0.000 1.933 147 A HA -0.243 4.069 4.320 -0.012 0.000 0.218 147 A C 2.472 180.077 177.584 0.036 0.000 1.175 147 A CA 1.824 53.876 52.037 0.025 0.000 0.628 147 A CB -0.519 18.495 19.000 0.024 0.000 0.814 147 A HN 0.394 nan 8.150 nan 0.000 0.444 148 K N -0.709 119.722 120.400 0.052 0.000 2.155 148 K HA -0.053 4.259 4.320 -0.012 0.000 0.203 148 K C 2.267 178.914 176.600 0.077 0.000 1.052 148 K CA 0.719 57.053 56.287 0.077 0.000 0.948 148 K CB -0.144 32.420 32.500 0.106 0.000 0.728 148 K HN 0.375 nan 8.250 nan 0.000 0.448 149 R N 0.104 120.632 120.500 0.047 0.000 2.075 149 R HA -0.126 4.207 4.340 -0.012 0.000 0.232 149 R C 2.317 178.607 176.300 -0.017 0.000 1.126 149 R CA 1.607 57.696 56.100 -0.019 0.000 0.963 149 R CB -0.250 30.017 30.300 -0.055 0.000 0.858 149 R HN 0.226 nan 8.270 nan 0.000 0.435 150 M N 0.437 120.037 119.600 0.001 0.000 2.132 150 M HA -0.029 4.444 4.480 -0.012 0.000 0.263 150 M C 2.036 178.346 176.300 0.016 0.000 1.065 150 M CA 1.746 57.048 55.300 0.003 0.000 1.122 150 M CB -0.230 32.372 32.600 0.004 0.000 1.365 150 M HN 0.085 nan 8.290 nan 0.000 0.411 151 A N -0.526 122.311 122.820 0.029 0.000 1.933 151 A HA -0.199 4.114 4.320 -0.012 0.000 0.218 151 A C 2.082 179.699 177.584 0.055 0.000 1.175 151 A CA 1.802 53.862 52.037 0.039 0.000 0.628 151 A CB -0.766 18.261 19.000 0.045 0.000 0.814 151 A HN 0.713 nan 8.150 nan 0.000 0.444 152 Q N -0.722 119.115 119.800 0.062 0.000 2.079 152 Q HA -0.067 4.265 4.340 -0.012 0.000 0.200 152 Q C 2.434 178.477 176.000 0.072 0.000 0.974 152 Q CA 1.274 57.127 55.803 0.082 0.000 0.840 152 Q CB -0.355 28.425 28.738 0.071 0.000 0.898 152 Q HN 0.691 nan 8.270 nan 0.000 0.430 153 A N 0.194 123.034 122.820 0.033 0.000 1.902 153 A HA -0.141 4.172 4.320 -0.012 0.000 0.217 153 A C 2.293 179.912 177.584 0.059 0.000 1.181 153 A CA 1.327 53.386 52.037 0.036 0.000 0.623 153 A CB -0.689 18.313 19.000 0.003 0.000 0.818 153 A HN 0.218 nan 8.150 nan 0.000 0.443 154 V N -0.203 119.735 119.914 0.039 0.000 2.358 154 V HA -0.221 3.892 4.120 -0.012 0.000 0.246 154 V C 3.034 179.141 176.094 0.021 0.000 1.047 154 V CA 1.855 64.169 62.300 0.022 0.000 1.035 154 V CB -1.112 30.715 31.823 0.007 0.000 0.658 154 V HN 0.616 nan 8.190 nan 0.000 0.452 155 A N -0.164 122.685 122.820 0.048 0.000 1.933 155 A HA -0.244 4.069 4.320 -0.012 0.000 0.218 155 A C 2.181 179.822 177.584 0.095 0.000 1.175 155 A CA 1.986 54.055 52.037 0.053 0.000 0.628 155 A CB -0.458 18.615 19.000 0.122 0.000 0.814 155 A HN 0.548 nan 8.150 nan 0.000 0.444 156 E N -0.253 120.060 120.200 0.189 0.000 2.106 156 E HA -0.108 4.234 4.350 -0.012 0.000 0.192 156 E C 1.947 178.726 176.600 0.298 0.000 0.984 156 E CA 1.452 58.042 56.400 0.316 0.000 0.806 156 E CB -0.302 29.584 29.700 0.309 0.000 0.750 156 E HN 0.618 nan 8.360 nan 0.000 0.458 157 M N -0.414 119.301 119.600 0.192 0.000 2.394 157 M HA -0.069 4.404 4.480 -0.012 0.000 0.264 157 M C 2.090 178.361 176.300 -0.048 0.000 1.073 157 M CA 0.762 56.147 55.300 0.141 0.000 1.111 157 M CB 0.079 32.735 32.600 0.094 0.000 1.401 157 M HN 0.013 nan 8.290 nan 0.000 0.448 158 S N -0.542 115.069 115.700 -0.149 0.000 2.420 158 S HA -0.157 4.306 4.470 -0.012 0.000 0.237 158 S C 1.255 175.566 174.600 -0.482 0.000 1.023 158 S CA 0.999 58.999 58.200 -0.333 0.000 0.991 158 S CB -0.505 62.343 63.200 -0.585 0.000 0.792 158 S HN 0.508 nan 8.310 nan 0.000 0.488 159 H N -0.193 118.683 119.070 -0.324 0.000 2.519 159 H HA 0.123 4.672 4.556 -0.012 0.000 0.289 159 H C 1.417 176.501 175.328 -0.406 0.000 1.040 159 H CA 0.124 55.952 56.048 -0.368 0.000 1.165 159 H CB -0.253 29.263 29.762 -0.410 0.000 1.462 159 H HN 0.739 nan 8.280 nan 0.000 0.555 160 Y N 0.055 119.957 120.300 -0.663 0.000 2.242 160 Y HA 0.054 4.597 4.550 -0.013 0.000 0.291 160 Y C 2.330 178.045 175.900 -0.309 0.000 1.137 160 Y CA 0.840 58.311 58.100 -1.048 0.000 1.181 160 Y CB -0.355 37.495 38.460 -1.015 0.000 0.989 160 Y HN 0.038 nan 8.280 nan 0.000 0.527 161 A N 1.072 123.124 122.820 -1.280 0.000 2.216 161 A HA -0.120 4.193 4.320 -0.012 0.000 0.214 161 A C 1.844 179.246 177.584 -0.302 0.000 1.160 161 A CA 1.273 52.751 52.037 -0.932 0.000 0.725 161 A CB -0.716 17.715 19.000 -0.948 0.000 0.784 161 A HN 0.717 nan 8.150 nan 0.000 0.472 162 E N -1.542 118.588 120.200 -0.117 0.000 2.358 162 E HA -0.030 4.313 4.350 -0.012 0.000 0.195 162 E C -0.446 176.162 176.600 0.013 0.000 1.010 162 E CA 0.159 56.552 56.400 -0.012 0.000 0.856 162 E CB -0.029 29.699 29.700 0.047 0.000 0.795 162 E HN 0.740 nan 8.360 nan 0.000 0.504 163 Y N 1.015 121.304 120.300 -0.019 0.000 2.354 163 Y HA 0.058 4.600 4.550 -0.013 0.000 0.322 163 Y C 1.337 177.260 175.900 0.039 0.000 1.253 163 Y CA -0.819 57.333 58.100 0.087 0.000 1.272 163 Y CB 0.726 39.329 38.460 0.240 0.000 1.255 163 Y HN -0.164 nan 8.280 nan 0.000 0.500 164 D N 0.138 120.629 120.400 0.151 0.000 2.162 164 D HA -0.099 4.534 4.640 -0.012 0.000 0.203 164 D C -0.531 175.667 176.300 -0.171 0.000 0.967 164 D CA 1.549 55.493 54.000 -0.094 0.000 0.840 164 D CB 0.128 40.793 40.800 -0.224 0.000 0.972 164 D HN 0.412 nan 8.370 nan 0.000 0.482 165 Y N -0.450 119.985 120.300 0.225 0.000 2.499 165 Y HA 0.432 4.976 4.550 -0.009 0.000 0.347 165 Y C -0.545 175.492 175.900 0.229 0.000 0.987 165 Y CA -1.264 56.954 58.100 0.197 0.000 1.044 165 Y CB 2.143 40.713 38.460 0.184 0.000 1.245 165 Y HN -0.262 nan 8.280 nan 0.000 0.461 166 L N 4.442 125.873 121.223 0.347 0.000 2.349 166 L HA 0.622 4.955 4.340 -0.012 0.000 0.278 166 L C -1.370 175.608 176.870 0.181 0.000 0.996 166 L CA -0.741 54.258 54.840 0.265 0.000 0.825 166 L CB 1.016 43.206 42.059 0.218 0.000 1.243 166 L HN 0.538 nan 8.230 nan 0.000 0.412 167 I N 5.681 126.331 120.570 0.134 0.000 2.362 167 I HA 0.353 4.516 4.170 -0.012 0.000 0.289 167 I C -0.642 175.493 176.117 0.031 0.000 0.994 167 I CA -0.933 60.401 61.300 0.057 0.000 1.158 167 I CB 1.976 39.983 38.000 0.011 0.000 1.315 167 I HN 0.217 nan 8.210 nan 0.000 0.451 168 V N 5.777 125.700 119.914 0.015 0.000 2.334 168 V HA 0.134 4.246 4.120 -0.012 0.000 0.267 168 V C 0.375 176.458 176.094 -0.018 0.000 1.040 168 V CA -0.515 61.784 62.300 -0.000 0.000 0.866 168 V CB 0.861 32.683 31.823 -0.002 0.000 1.019 168 V HN 0.617 nan 8.190 nan 0.000 0.468 169 N N 3.974 122.658 118.700 -0.025 0.000 2.807 169 N HA 0.054 4.787 4.740 -0.012 0.000 0.259 169 N C 0.602 176.109 175.510 -0.005 0.000 1.149 169 N CA 0.104 53.135 53.050 -0.032 0.000 1.042 169 N CB 0.527 38.989 38.487 -0.041 0.000 1.367 169 N HN 0.656 nan 8.380 nan 0.000 0.516 170 D N 1.163 121.561 120.400 -0.003 0.000 2.355 170 D HA -0.056 4.577 4.640 -0.012 0.000 0.233 170 D C -0.600 175.716 176.300 0.028 0.000 0.997 170 D CA 0.730 54.735 54.000 0.009 0.000 0.920 170 D CB 0.125 40.926 40.800 0.001 0.000 1.063 170 D HN 0.564 nan 8.370 nan 0.000 0.465 171 D N -0.720 119.695 120.400 0.024 0.000 2.303 171 D HA 0.087 4.720 4.640 -0.012 0.000 0.236 171 D C 0.640 176.978 176.300 0.062 0.000 1.068 171 D CA -0.566 53.464 54.000 0.050 0.000 0.830 171 D CB 0.479 41.296 40.800 0.028 0.000 1.109 171 D HN -0.075 nan 8.370 nan 0.000 0.496 172 F N 3.262 123.197 119.950 -0.026 0.000 2.069 172 F HA -0.197 4.317 4.527 -0.021 0.000 0.298 172 F C 1.672 177.452 175.800 -0.033 0.000 1.113 172 F CA 1.727 59.708 58.000 -0.032 0.000 1.214 172 F CB 0.106 39.086 39.000 -0.033 0.000 0.978 172 F HN 0.459 nan 8.300 nan 0.000 0.474 173 D N -0.555 119.907 120.400 0.103 0.000 2.104 173 D HA -0.176 4.456 4.640 -0.012 0.000 0.194 173 D C 2.210 178.458 176.300 -0.087 0.000 0.994 173 D CA 2.143 56.147 54.000 0.007 0.000 0.830 173 D CB -0.579 40.259 40.800 0.064 0.000 0.959 173 D HN 0.312 nan 8.370 nan 0.000 0.452 174 T N 1.089 115.607 114.554 -0.060 0.000 2.665 174 T HA -0.182 4.161 4.350 -0.012 0.000 0.268 174 T C 2.019 176.647 174.700 -0.120 0.000 1.035 174 T CA 1.723 63.781 62.100 -0.070 0.000 1.151 174 T CB -0.239 68.606 68.868 -0.040 0.000 0.862 174 T HN 0.217 nan 8.240 nan 0.000 0.438 175 A N 0.805 123.517 122.820 -0.180 0.000 1.929 175 A HA 0.073 4.385 4.320 -0.012 0.000 0.216 175 A C 2.218 179.627 177.584 -0.293 0.000 1.176 175 A CA 1.003 52.908 52.037 -0.220 0.000 0.628 175 A CB -0.705 18.149 19.000 -0.243 0.000 0.816 175 A HN 0.392 nan 8.150 nan 0.000 0.444 176 L N 0.023 120.992 121.223 -0.424 0.000 2.017 176 L HA -0.131 4.202 4.340 -0.012 0.000 0.208 176 L C 2.463 179.206 176.870 -0.212 0.000 1.073 176 L CA 2.810 57.425 54.840 -0.376 0.000 0.745 176 L CB -1.048 40.764 42.059 -0.412 0.000 0.894 176 L HN 0.378 nan 8.230 nan 0.000 0.432 177 T N -0.713 113.747 114.554 -0.157 0.000 2.788 177 T HA -0.156 4.187 4.350 -0.012 0.000 0.268 177 T C 1.483 176.122 174.700 -0.101 0.000 1.044 177 T CA 1.391 63.429 62.100 -0.104 0.000 1.139 177 T CB -0.386 68.441 68.868 -0.069 0.000 0.867 177 T HN 0.376 nan 8.240 nan 0.000 0.454 178 D N 0.867 121.202 120.400 -0.108 0.000 2.117 178 D HA -0.038 4.595 4.640 -0.012 0.000 0.197 178 D C 1.985 178.216 176.300 -0.116 0.000 0.987 178 D CA 0.620 54.565 54.000 -0.092 0.000 0.829 178 D CB -0.358 40.397 40.800 -0.076 0.000 0.961 178 D HN 0.193 nan 8.370 nan 0.000 0.460 179 L N 1.033 122.170 121.223 -0.144 0.000 2.109 179 L HA -0.071 4.261 4.340 -0.012 0.000 0.207 179 L C 1.959 178.738 176.870 -0.153 0.000 1.086 179 L CA 1.609 56.358 54.840 -0.152 0.000 0.760 179 L CB -0.193 41.755 42.059 -0.185 0.000 0.910 179 L HN -0.153 nan 8.230 nan 0.000 0.437 180 K N -1.448 118.866 120.400 -0.144 0.000 2.097 180 K HA -0.133 4.180 4.320 -0.012 0.000 0.206 180 K C 1.937 178.483 176.600 -0.090 0.000 1.049 180 K CA 1.778 57.996 56.287 -0.115 0.000 0.933 180 K CB -0.334 32.106 32.500 -0.099 0.000 0.717 180 K HN 0.323 nan 8.250 nan 0.000 0.442 181 T N 1.653 116.155 114.554 -0.086 0.000 2.708 181 T HA -0.105 4.237 4.350 -0.012 0.000 0.266 181 T C 1.876 176.529 174.700 -0.078 0.000 1.037 181 T CA 1.145 63.207 62.100 -0.064 0.000 1.146 181 T CB -0.169 68.668 68.868 -0.053 0.000 0.865 181 T HN 0.126 nan 8.240 nan 0.000 0.435 182 I N 0.813 121.296 120.570 -0.146 0.000 2.179 182 I HA -0.165 3.997 4.170 -0.012 0.000 0.242 182 I C 2.241 178.289 176.117 -0.116 0.000 1.088 182 I CA 0.978 62.137 61.300 -0.235 0.000 1.357 182 I CB -0.348 37.364 38.000 -0.480 0.000 1.051 182 I HN 0.198 nan 8.210 nan 0.000 0.409 183 I N 0.608 121.099 120.570 -0.133 0.000 2.208 183 I HA -0.311 3.851 4.170 -0.012 0.000 0.245 183 I C 2.666 178.797 176.117 0.023 0.000 1.097 183 I CA 1.650 62.897 61.300 -0.088 0.000 1.363 183 I CB -1.221 36.700 38.000 -0.131 0.000 1.051 183 I HN 0.317 nan 8.210 nan 0.000 0.413 184 R N 0.932 121.432 120.500 0.001 0.000 2.062 184 R HA -0.094 4.238 4.340 -0.012 0.000 0.229 184 R C 2.434 178.763 176.300 0.047 0.000 1.128 184 R CA 1.506 57.622 56.100 0.026 0.000 0.960 184 R CB -0.193 30.112 30.300 0.008 0.000 0.855 184 R HN 0.277 nan 8.270 nan 0.000 0.432 185 A N 1.298 124.143 122.820 0.042 0.000 1.917 185 A HA -0.195 4.118 4.320 -0.012 0.000 0.219 185 A C 1.932 179.572 177.584 0.093 0.000 1.182 185 A CA 1.702 53.778 52.037 0.064 0.000 0.633 185 A CB -0.480 18.561 19.000 0.068 0.000 0.819 185 A HN 0.415 nan 8.150 nan 0.000 0.448 186 E N -0.307 119.966 120.200 0.121 0.000 2.106 186 E HA -0.148 4.195 4.350 -0.012 0.000 0.192 186 E C 2.148 178.819 176.600 0.119 0.000 0.984 186 E CA 0.920 57.410 56.400 0.150 0.000 0.806 186 E CB -0.264 29.579 29.700 0.237 0.000 0.750 186 E HN 0.628 nan 8.360 nan 0.000 0.458 187 R N 0.262 120.831 120.500 0.114 0.000 2.235 187 R HA 0.045 4.378 4.340 -0.012 0.000 0.213 187 R C 2.270 178.624 176.300 0.090 0.000 1.059 187 R CA 0.348 56.508 56.100 0.100 0.000 0.997 187 R CB -0.078 30.281 30.300 0.098 0.000 0.884 187 R HN 0.130 nan 8.270 nan 0.000 0.462 188 L N 0.526 121.797 121.223 0.081 0.000 2.492 188 L HA 0.021 4.354 4.340 -0.012 0.000 0.223 188 L C 0.728 177.635 176.870 0.061 0.000 1.132 188 L CA 0.093 54.975 54.840 0.070 0.000 0.850 188 L CB -0.187 41.906 42.059 0.055 0.000 0.966 188 L HN 0.011 nan 8.230 nan 0.000 0.454 189 R N 0.135 120.673 120.500 0.064 0.000 2.758 189 R HA -0.112 4.220 4.340 -0.012 0.000 0.263 189 R C 1.167 177.493 176.300 0.043 0.000 1.010 189 R CA 0.024 56.155 56.100 0.051 0.000 1.114 189 R CB 0.272 30.601 30.300 0.049 0.000 0.985 189 R HN 0.007 nan 8.270 nan 0.000 0.439 190 M N 1.776 121.395 119.600 0.032 0.000 2.117 190 M HA -0.144 4.329 4.480 -0.012 0.000 0.262 190 M C 1.868 178.183 176.300 0.026 0.000 1.065 190 M CA 1.837 57.154 55.300 0.027 0.000 1.114 190 M CB -0.375 32.235 32.600 0.017 0.000 1.361 190 M HN 0.595 nan 8.290 nan 0.000 0.408 191 S N 0.166 115.874 115.700 0.013 0.000 2.359 191 S HA -0.165 4.297 4.470 -0.012 0.000 0.224 191 S C 1.934 176.540 174.600 0.010 0.000 1.035 191 S CA 1.701 59.901 58.200 0.000 0.000 1.018 191 S CB -0.286 62.899 63.200 -0.025 0.000 0.876 191 S HN 0.539 nan 8.310 nan 0.000 0.448 192 R N 0.543 121.057 120.500 0.023 0.000 2.075 192 R HA 0.086 4.418 4.340 -0.012 0.000 0.226 192 R C 2.604 178.940 176.300 0.060 0.000 1.114 192 R CA 0.827 56.948 56.100 0.034 0.000 0.972 192 R CB -0.231 30.095 30.300 0.043 0.000 0.869 192 R HN 0.325 nan 8.270 nan 0.000 0.437 193 Q N 1.022 120.877 119.800 0.092 0.000 2.124 193 Q HA -0.168 4.165 4.340 -0.012 0.000 0.202 193 Q C 1.929 178.033 176.000 0.175 0.000 0.977 193 Q CA 1.239 57.149 55.803 0.178 0.000 0.850 193 Q CB -0.108 28.718 28.738 0.147 0.000 0.901 193 Q HN 0.281 nan 8.270 nan 0.000 0.429 194 K N 0.524 120.979 120.400 0.091 0.000 2.152 194 K HA -0.239 4.074 4.320 -0.012 0.000 0.206 194 K C 2.042 178.674 176.600 0.053 0.000 1.048 194 K CA 1.447 57.775 56.287 0.067 0.000 0.933 194 K CB 0.199 32.720 32.500 0.036 0.000 0.721 194 K HN -0.002 nan 8.250 nan 0.000 0.447 195 Q N 1.046 120.866 119.800 0.034 0.000 2.008 195 Q HA -0.127 4.206 4.340 -0.012 0.000 0.196 195 Q C 2.008 177.994 176.000 -0.022 0.000 0.973 195 Q CA 1.709 57.515 55.803 0.006 0.000 0.826 195 Q CB -0.292 28.445 28.738 -0.002 0.000 0.894 195 Q HN 0.221 nan 8.270 nan 0.000 0.439 196 R N -1.271 119.197 120.500 -0.052 0.000 2.139 196 R HA -0.168 4.165 4.340 -0.012 0.000 0.243 196 R C 0.737 176.814 176.300 -0.371 0.000 1.145 196 R CA 1.908 57.881 56.100 -0.212 0.000 0.976 196 R CB -0.185 29.953 30.300 -0.270 0.000 0.866 196 R HN 0.474 nan 8.270 nan 0.000 0.449 197 H N -0.755 118.319 119.070 0.007 0.000 2.528 197 H HA 0.119 4.667 4.556 -0.013 0.000 0.282 197 H C 0.610 175.940 175.328 0.003 0.000 1.097 197 H CA -0.107 55.945 56.048 0.005 0.000 1.121 197 H CB 0.504 30.270 29.762 0.007 0.000 1.590 197 H HN 0.202 nan 8.280 nan 0.000 0.553 198 D N 1.790 122.227 120.400 0.063 0.000 2.268 198 D HA -0.301 4.332 4.640 -0.012 0.000 0.189 198 D C 2.281 178.601 176.300 0.035 0.000 1.010 198 D CA 1.965 55.987 54.000 0.037 0.000 0.862 198 D CB 0.005 40.810 40.800 0.009 0.000 0.943 198 D HN 0.449 nan 8.370 nan 0.000 0.451 199 A N 0.038 122.873 122.820 0.026 0.000 1.877 199 A HA -0.155 4.158 4.320 -0.012 0.000 0.216 199 A C 2.351 179.956 177.584 0.035 0.000 1.186 199 A CA 1.796 53.846 52.037 0.023 0.000 0.620 199 A CB -0.918 18.089 19.000 0.013 0.000 0.822 199 A HN 0.393 nan 8.150 nan 0.000 0.443 200 L N -0.004 121.254 121.223 0.059 0.000 1.989 200 L HA -0.159 4.174 4.340 -0.012 0.000 0.211 200 L C 2.280 179.176 176.870 0.043 0.000 1.071 200 L CA 2.020 56.896 54.840 0.061 0.000 0.749 200 L CB -0.480 41.641 42.059 0.102 0.000 0.890 200 L HN 0.439 nan 8.230 nan 0.000 0.431 201 I N -0.839 119.762 120.570 0.051 0.000 2.163 201 I HA -0.342 3.821 4.170 -0.012 0.000 0.243 201 I C 2.403 178.533 176.117 0.022 0.000 1.085 201 I CA 1.505 62.825 61.300 0.032 0.000 1.347 201 I CB -0.474 37.549 38.000 0.038 0.000 1.044 201 I HN 0.293 nan 8.210 nan 0.000 0.408 202 S N 0.769 116.482 115.700 0.022 0.000 2.365 202 S HA -0.215 4.248 4.470 -0.012 0.000 0.225 202 S C 1.969 176.576 174.600 0.012 0.000 1.039 202 S CA 1.253 59.462 58.200 0.014 0.000 1.033 202 S CB -0.313 62.894 63.200 0.013 0.000 0.887 202 S HN 0.334 nan 8.310 nan 0.000 0.447 203 K N 1.259 121.668 120.400 0.014 0.000 2.057 203 K HA 0.059 4.372 4.320 -0.012 0.000 0.207 203 K C 2.082 178.688 176.600 0.009 0.000 1.049 203 K CA 0.867 57.161 56.287 0.011 0.000 0.931 203 K CB -0.731 31.776 32.500 0.013 0.000 0.714 203 K HN 0.381 nan 8.250 nan 0.000 0.440 204 L N 0.512 121.741 121.223 0.010 0.000 2.141 204 L HA -0.083 4.250 4.340 -0.012 0.000 0.209 204 L C 1.490 178.363 176.870 0.005 0.000 1.094 204 L CA 0.669 55.513 54.840 0.006 0.000 0.763 204 L CB -0.171 41.891 42.059 0.005 0.000 0.908 204 L HN 0.062 nan 8.230 nan 0.000 0.437 205 L N 0.370 121.596 121.223 0.006 0.000 2.968 205 L HA 0.330 4.663 4.340 -0.012 0.000 0.235 205 L C 0.963 177.836 176.870 0.004 0.000 1.323 205 L CA -0.494 54.349 54.840 0.005 0.000 1.159 205 L CB -0.769 41.293 42.059 0.005 0.000 1.523 205 L HN 0.214 nan 8.230 nan 0.000 0.468 206 A N 0.000 122.822 122.820 0.004 0.000 2.254 206 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 206 A CA 0.000 52.039 52.037 0.004 0.000 0.836 206 A CB 0.000 19.002 19.000 0.003 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486