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 2xge_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISWVSHFT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE SAIRGIEVQL DATA SEQUENCE TALLQIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 R N 3.800 124.264 120.500 -0.060 0.000 2.105 3 R HA 0.498 4.837 4.340 -0.001 0.000 0.214 3 R C 0.933 177.172 176.300 -0.102 0.000 1.091 3 R CA 1.157 57.217 56.100 -0.066 0.000 1.007 3 R CB -0.050 30.211 30.300 -0.065 0.000 0.912 3 R HN 0.688 nan 8.270 nan 0.000 0.450 4 L N 0.827 121.953 121.223 -0.163 0.000 3.014 4 L HA 0.320 4.659 4.340 -0.001 0.000 0.263 4 L C -0.379 176.355 176.870 -0.227 0.000 1.207 4 L CA -0.579 54.079 54.840 -0.303 0.000 1.017 4 L CB 0.404 42.073 42.059 -0.651 0.000 1.360 4 L HN 0.151 nan 8.230 nan 0.000 0.560 5 D N 1.280 121.627 120.400 -0.088 0.000 2.548 5 D HA -0.140 4.499 4.640 -0.001 0.000 0.231 5 D C 1.406 177.703 176.300 -0.006 0.000 1.142 5 D CA 0.623 54.614 54.000 -0.015 0.000 0.866 5 D CB 0.968 41.763 40.800 -0.008 0.000 1.190 5 D HN 0.044 nan 8.370 nan 0.000 0.469 6 K N 1.507 121.929 120.400 0.037 0.000 2.044 6 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 6 K C 1.898 178.502 176.600 0.007 0.000 1.049 6 K CA 1.834 58.142 56.287 0.035 0.000 0.927 6 K CB -0.241 32.286 32.500 0.044 0.000 0.713 6 K HN 0.540 nan 8.250 nan 0.000 0.443 7 S N 0.302 116.004 115.700 0.003 0.000 2.419 7 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 7 S C 1.681 176.274 174.600 -0.012 0.000 1.016 7 S CA 0.867 59.063 58.200 -0.006 0.000 0.974 7 S CB -0.120 63.078 63.200 -0.003 0.000 0.786 7 S HN 0.255 nan 8.310 nan 0.000 0.492 8 K N 0.953 121.343 120.400 -0.016 0.000 2.137 8 K HA 0.190 4.509 4.320 -0.001 0.000 0.202 8 K C 2.263 178.846 176.600 -0.027 0.000 1.052 8 K CA 0.950 57.223 56.287 -0.022 0.000 0.961 8 K CB -0.913 31.568 32.500 -0.031 0.000 0.741 8 K HN 0.359 nan 8.250 nan 0.000 0.452 9 V N 2.317 122.212 119.914 -0.033 0.000 2.287 9 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 9 V C 2.399 178.480 176.094 -0.022 0.000 1.053 9 V CA 1.605 63.888 62.300 -0.028 0.000 1.027 9 V CB -0.418 31.393 31.823 -0.020 0.000 0.646 9 V HN 0.194 nan 8.190 nan 0.000 0.447 10 I N 0.355 120.911 120.570 -0.024 0.000 2.179 10 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 10 I C 2.436 178.525 176.117 -0.047 0.000 1.088 10 I CA 2.058 63.335 61.300 -0.039 0.000 1.357 10 I CB -0.501 37.475 38.000 -0.040 0.000 1.051 10 I HN 0.406 nan 8.210 nan 0.000 0.409 11 N N 0.694 119.377 118.700 -0.030 0.000 2.120 11 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 11 N C 1.856 177.363 175.510 -0.006 0.000 1.024 11 N CA 1.902 54.943 53.050 -0.015 0.000 0.852 11 N CB -0.008 38.480 38.487 0.001 0.000 1.003 11 N HN 0.161 nan 8.380 nan 0.000 0.424 12 S N -0.083 115.613 115.700 -0.008 0.000 2.382 12 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 12 S C 2.080 176.677 174.600 -0.006 0.000 1.027 12 S CA 1.042 59.241 58.200 -0.003 0.000 0.991 12 S CB -0.645 62.551 63.200 -0.006 0.000 0.823 12 S HN 0.583 nan 8.310 nan 0.000 0.469 13 A N 1.483 124.292 122.820 -0.019 0.000 1.930 13 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 13 A C 2.028 179.586 177.584 -0.042 0.000 1.175 13 A CA 1.006 53.028 52.037 -0.025 0.000 0.627 13 A CB -0.551 18.430 19.000 -0.031 0.000 0.815 13 A HN 0.351 nan 8.150 nan 0.000 0.443 14 L N 0.154 121.334 121.223 -0.071 0.000 2.056 14 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 14 L C 2.357 179.245 176.870 0.031 0.000 1.078 14 L CA 1.889 56.660 54.840 -0.115 0.000 0.749 14 L CB -1.347 40.577 42.059 -0.225 0.000 0.901 14 L HN 0.498 nan 8.230 nan 0.000 0.433 15 E N -0.862 119.368 120.200 0.050 0.000 2.085 15 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 15 E C 2.107 178.736 176.600 0.049 0.000 0.994 15 E CA 1.263 57.703 56.400 0.067 0.000 0.801 15 E CB -0.256 29.472 29.700 0.046 0.000 0.743 15 E HN 0.231 nan 8.360 nan 0.000 0.453 16 L N 1.107 122.346 121.223 0.026 0.000 2.056 16 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 16 L C 2.238 179.122 176.870 0.023 0.000 1.078 16 L CA 1.225 56.077 54.840 0.019 0.000 0.749 16 L CB -0.551 41.513 42.059 0.009 0.000 0.901 16 L HN 0.123 nan 8.230 nan 0.000 0.433 17 L N 0.068 121.304 121.223 0.021 0.000 2.081 17 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 17 L C 2.171 179.072 176.870 0.052 0.000 1.080 17 L CA 1.837 56.692 54.840 0.026 0.000 0.754 17 L CB -1.006 41.057 42.059 0.007 0.000 0.893 17 L HN 0.377 nan 8.230 nan 0.000 0.433 18 N N -0.254 118.494 118.700 0.081 0.000 2.270 18 N HA -0.142 4.598 4.740 -0.001 0.000 0.181 18 N C 1.735 177.267 175.510 0.038 0.000 1.016 18 N CA 1.341 54.436 53.050 0.075 0.000 0.870 18 N CB -0.045 38.499 38.487 0.095 0.000 0.979 18 N HN 0.573 nan 8.380 nan 0.000 0.431 19 E N -0.153 120.066 120.200 0.032 0.000 2.072 19 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 19 E C 1.560 178.168 176.600 0.014 0.000 0.982 19 E CA 1.273 57.685 56.400 0.020 0.000 0.803 19 E CB 0.319 30.030 29.700 0.018 0.000 0.755 19 E HN 0.313 nan 8.360 nan 0.000 0.453 20 V N -3.997 115.925 119.914 0.014 0.000 3.548 20 V HA 0.445 4.564 4.120 -0.001 0.000 0.279 20 V C 0.704 176.801 176.094 0.005 0.000 1.446 20 V CA 0.147 62.452 62.300 0.008 0.000 1.023 20 V CB 0.179 32.007 31.823 0.008 0.000 0.820 20 V HN 0.238 nan 8.190 nan 0.000 0.438 21 G N 0.665 109.470 108.800 0.007 0.000 2.829 21 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.628 21 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.628 21 G C 0.315 175.215 174.900 -0.002 0.000 1.412 21 G CA 0.116 45.217 45.100 0.002 0.000 0.864 21 G HN 0.595 nan 8.290 nan 0.000 0.544 22 I N -0.225 120.341 120.570 -0.007 0.000 2.286 22 I HA -0.029 4.140 4.170 -0.001 0.000 0.245 22 I C 2.408 178.520 176.117 -0.009 0.000 1.104 22 I CA 2.338 63.633 61.300 -0.009 0.000 1.397 22 I CB -0.113 37.879 38.000 -0.012 0.000 1.072 22 I HN 0.839 nan 8.210 nan 0.000 0.417 23 E N 0.238 120.431 120.200 -0.011 0.000 2.150 23 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 23 E C 2.050 178.648 176.600 -0.004 0.000 0.985 23 E CA 1.073 57.467 56.400 -0.009 0.000 0.814 23 E CB -0.144 29.549 29.700 -0.012 0.000 0.752 23 E HN 0.626 nan 8.360 nan 0.000 0.466 24 G N 0.937 109.736 108.800 -0.003 0.000 2.464 24 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 24 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 24 G C 0.631 175.533 174.900 0.003 0.000 1.138 24 G CA -0.166 44.934 45.100 0.001 0.000 0.793 24 G HN 0.208 nan 8.290 nan 0.000 0.539 25 L N 2.891 124.116 121.223 0.002 0.000 2.559 25 L HA 0.413 4.752 4.340 -0.001 0.000 0.274 25 L C 0.415 177.289 176.870 0.006 0.000 1.205 25 L CA 0.597 55.439 54.840 0.003 0.000 0.907 25 L CB 0.452 42.511 42.059 -0.001 0.000 1.153 25 L HN 0.195 nan 8.230 nan 0.000 0.490 26 T N -0.712 113.849 114.554 0.011 0.000 2.894 26 T HA 0.338 4.687 4.350 -0.001 0.000 0.309 26 T C 0.906 175.620 174.700 0.024 0.000 1.208 26 T CA -0.130 61.980 62.100 0.017 0.000 1.016 26 T CB 1.286 70.164 68.868 0.017 0.000 1.192 26 T HN 0.631 nan 8.240 nan 0.000 0.491 27 T N -0.527 114.048 114.554 0.034 0.000 2.867 27 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 27 T C 1.816 176.544 174.700 0.047 0.000 1.057 27 T CA 0.966 63.094 62.100 0.047 0.000 1.136 27 T CB -0.360 68.550 68.868 0.071 0.000 0.874 27 T HN 0.708 nan 8.240 nan 0.000 0.466 28 R N 1.406 121.930 120.500 0.040 0.000 2.073 28 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 28 R C 2.424 178.740 176.300 0.026 0.000 1.134 28 R CA 1.516 57.636 56.100 0.033 0.000 0.952 28 R CB -0.143 30.173 30.300 0.025 0.000 0.850 28 R HN 0.409 nan 8.270 nan 0.000 0.433 29 K N 0.360 120.773 120.400 0.021 0.000 2.155 29 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 29 K C 2.083 178.693 176.600 0.017 0.000 1.052 29 K CA 0.825 57.122 56.287 0.017 0.000 0.948 29 K CB -0.100 32.408 32.500 0.013 0.000 0.728 29 K HN 0.223 nan 8.250 nan 0.000 0.448 30 L N 0.673 121.908 121.223 0.020 0.000 2.017 30 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 30 L C 2.366 179.248 176.870 0.019 0.000 1.073 30 L CA 1.390 56.240 54.840 0.017 0.000 0.745 30 L CB -0.425 41.647 42.059 0.020 0.000 0.894 30 L HN 0.209 nan 8.230 nan 0.000 0.432 31 A N -0.656 122.182 122.820 0.030 0.000 1.902 31 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 31 A C 2.060 179.657 177.584 0.021 0.000 1.181 31 A CA 1.699 53.755 52.037 0.032 0.000 0.623 31 A CB -0.473 18.555 19.000 0.048 0.000 0.818 31 A HN 0.595 nan 8.150 nan 0.000 0.443 32 Q N -0.665 119.146 119.800 0.018 0.000 2.050 32 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 32 Q C 2.243 178.248 176.000 0.009 0.000 0.980 32 Q CA 1.739 57.550 55.803 0.013 0.000 0.840 32 Q CB -0.225 28.520 28.738 0.012 0.000 0.898 32 Q HN 0.707 nan 8.270 nan 0.000 0.424 33 K N 0.908 121.313 120.400 0.009 0.000 2.044 33 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 33 K C 1.887 178.488 176.600 0.001 0.000 1.049 33 K CA 1.181 57.471 56.287 0.006 0.000 0.927 33 K CB -0.089 32.415 32.500 0.006 0.000 0.713 33 K HN 0.169 nan 8.250 nan 0.000 0.443 34 L N -0.570 120.653 121.223 0.000 0.000 2.376 34 L HA 0.025 4.365 4.340 -0.001 0.000 0.219 34 L C 1.101 177.966 176.870 -0.008 0.000 1.133 34 L CA 0.687 55.522 54.840 -0.008 0.000 0.816 34 L CB -0.065 41.985 42.059 -0.015 0.000 0.933 34 L HN 0.629 nan 8.230 nan 0.000 0.449 35 G N 0.238 109.037 108.800 -0.001 0.000 2.165 35 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.226 35 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.226 35 G C -0.275 174.626 174.900 0.000 0.000 1.035 35 G CA 0.094 45.193 45.100 -0.001 0.000 0.744 35 G HN 0.117 nan 8.290 nan 0.000 0.501 36 V N -0.117 119.801 119.914 0.007 0.000 2.962 36 V HA 0.639 4.758 4.120 -0.001 0.000 0.313 36 V C -0.128 175.983 176.094 0.028 0.000 1.099 36 V CA -1.133 61.175 62.300 0.014 0.000 0.971 36 V CB 2.026 33.856 31.823 0.011 0.000 1.028 36 V HN 0.301 nan 8.190 nan 0.000 0.430 37 E N 2.329 122.549 120.200 0.034 0.000 2.373 37 E HA 0.213 4.562 4.350 -0.001 0.000 0.263 37 E C 0.682 177.321 176.600 0.065 0.000 1.073 37 E CA -0.179 56.245 56.400 0.040 0.000 0.894 37 E CB 1.004 30.723 29.700 0.033 0.000 1.008 37 E HN 0.604 nan 8.360 nan 0.000 0.420 38 Q N 1.125 120.961 119.800 0.060 0.000 2.096 38 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 38 Q C -0.772 175.308 176.000 0.133 0.000 0.982 38 Q CA 1.551 57.405 55.803 0.085 0.000 0.850 38 Q CB -0.894 27.878 28.738 0.057 0.000 0.901 38 Q HN 0.374 nan 8.270 nan 0.000 0.422 39 P HA -0.137 nan 4.420 nan 0.000 0.216 39 P C 1.127 178.569 177.300 0.236 0.000 1.150 39 P CA 1.423 64.611 63.100 0.147 0.000 0.837 39 P CB -0.109 31.636 31.700 0.075 0.000 0.786 40 T N 0.008 114.667 114.554 0.176 0.000 2.708 40 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 40 T C 1.669 176.569 174.700 0.332 0.000 1.037 40 T CA 1.150 63.367 62.100 0.195 0.000 1.146 40 T CB -0.938 67.994 68.868 0.106 0.000 0.865 40 T HN 0.017 nan 8.240 nan 0.000 0.435 41 L N 0.399 121.781 121.223 0.265 0.000 2.056 41 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 41 L C 2.130 179.192 176.870 0.320 0.000 1.078 41 L CA 1.599 56.605 54.840 0.277 0.000 0.749 41 L CB -1.022 41.135 42.059 0.163 0.000 0.901 41 L HN 0.332 nan 8.230 nan 0.000 0.433 42 Y N -1.380 119.025 120.300 0.174 0.000 2.193 42 Y HA -0.344 4.205 4.550 -0.002 0.000 0.285 42 Y C 2.255 178.236 175.900 0.135 0.000 1.166 42 Y CA 2.017 60.192 58.100 0.125 0.000 1.181 42 Y CB -0.692 37.820 38.460 0.087 0.000 0.976 42 Y HN 0.399 nan 8.280 nan 0.000 0.520 43 W N 0.517 121.843 121.300 0.043 0.000 2.321 43 W HA -0.291 4.370 4.660 0.001 0.000 0.306 43 W C 2.409 178.749 176.519 -0.299 0.000 1.217 43 W CA 2.668 59.920 57.345 -0.156 0.000 1.257 43 W CB -0.325 29.029 29.460 -0.177 0.000 1.145 43 W HN 0.212 nan 8.180 nan 0.000 0.509 44 H N -2.077 117.140 119.070 0.244 0.000 2.418 44 H HA 0.142 4.698 4.556 -0.001 0.000 0.300 44 H C -0.077 175.234 175.328 -0.028 0.000 1.041 44 H CA 1.452 57.593 56.048 0.156 0.000 1.364 44 H CB -0.325 29.568 29.762 0.218 0.000 1.439 44 H HN -0.190 nan 8.280 nan 0.000 0.540 45 V N 2.394 122.355 119.914 0.079 0.000 2.409 45 V HA 0.181 4.300 4.120 -0.001 0.000 0.290 45 V C 0.690 176.713 176.094 -0.119 0.000 1.017 45 V CA -0.877 61.411 62.300 -0.021 0.000 0.841 45 V CB 2.337 34.179 31.823 0.032 0.000 1.003 45 V HN 0.041 nan 8.190 nan 0.000 0.426 46 K N 3.212 123.466 120.400 -0.244 0.000 2.057 46 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 46 K C 0.579 177.146 176.600 -0.054 0.000 1.050 46 K CA 1.585 57.642 56.287 -0.385 0.000 0.935 46 K CB -0.007 32.279 32.500 -0.357 0.000 0.715 46 K HN 1.005 nan 8.250 nan 0.000 0.439 47 N N -2.076 116.614 118.700 -0.016 0.000 3.020 47 N HA 0.101 4.841 4.740 -0.001 0.000 0.248 47 N C 0.080 175.601 175.510 0.019 0.000 1.480 47 N CA -0.756 52.317 53.050 0.039 0.000 0.874 47 N CB 1.048 39.561 38.487 0.043 0.000 1.433 47 N HN -0.272 nan 8.380 nan 0.000 0.530 48 K N -0.445 119.969 120.400 0.024 0.000 2.097 48 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 48 K C 1.750 178.349 176.600 -0.001 0.000 1.049 48 K CA 1.220 57.514 56.287 0.012 0.000 0.933 48 K CB -0.052 32.456 32.500 0.013 0.000 0.717 48 K HN 0.461 nan 8.250 nan 0.000 0.442 49 R N 0.836 121.335 120.500 -0.001 0.000 2.091 49 R HA -0.081 4.259 4.340 -0.001 0.000 0.238 49 R C 1.948 178.238 176.300 -0.017 0.000 1.136 49 R CA 1.886 57.981 56.100 -0.009 0.000 0.959 49 R CB -0.851 29.445 30.300 -0.007 0.000 0.856 49 R HN 0.315 nan 8.270 nan 0.000 0.437 50 A N 0.447 123.255 122.820 -0.020 0.000 1.877 50 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 50 A C 2.074 179.642 177.584 -0.025 0.000 1.186 50 A CA 1.549 53.568 52.037 -0.030 0.000 0.620 50 A CB -0.841 18.131 19.000 -0.047 0.000 0.822 50 A HN 0.354 nan 8.150 nan 0.000 0.443 51 L N -0.838 120.374 121.223 -0.018 0.000 1.989 51 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 51 L C 2.268 179.124 176.870 -0.024 0.000 1.071 51 L CA 1.846 56.676 54.840 -0.017 0.000 0.749 51 L CB -0.713 41.342 42.059 -0.008 0.000 0.890 51 L HN 0.290 nan 8.230 nan 0.000 0.431 52 L N -0.374 120.835 121.223 -0.022 0.000 2.042 52 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 52 L C 2.277 179.129 176.870 -0.029 0.000 1.076 52 L CA 1.655 56.479 54.840 -0.026 0.000 0.749 52 L CB -1.228 40.818 42.059 -0.021 0.000 0.893 52 L HN 0.335 nan 8.230 nan 0.000 0.432 53 D N -0.590 119.793 120.400 -0.028 0.000 2.116 53 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 53 D C 2.210 178.494 176.300 -0.027 0.000 0.998 53 D CA 1.620 55.602 54.000 -0.030 0.000 0.836 53 D CB -0.150 40.633 40.800 -0.027 0.000 0.951 53 D HN 0.348 nan 8.370 nan 0.000 0.449 54 A N 0.324 123.128 122.820 -0.027 0.000 1.902 54 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 54 A C 2.128 179.690 177.584 -0.036 0.000 1.181 54 A CA 0.984 53.005 52.037 -0.027 0.000 0.623 54 A CB -0.594 18.391 19.000 -0.025 0.000 0.818 54 A HN 0.146 nan 8.150 nan 0.000 0.443 55 L N -0.380 120.814 121.223 -0.048 0.000 2.046 55 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 55 L C 2.994 179.831 176.870 -0.055 0.000 1.077 55 L CA 1.833 56.626 54.840 -0.078 0.000 0.747 55 L CB -1.235 40.770 42.059 -0.091 0.000 0.896 55 L HN 0.406 nan 8.230 nan 0.000 0.432 56 A N -0.866 121.942 122.820 -0.019 0.000 1.865 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 56 A C 2.411 180.029 177.584 0.057 0.000 1.191 56 A CA 2.116 54.172 52.037 0.031 0.000 0.623 56 A CB -1.064 17.941 19.000 0.008 0.000 0.826 56 A HN 0.204 nan 8.150 nan 0.000 0.444 57 V N 0.133 120.062 119.914 0.025 0.000 2.282 57 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 57 V C 2.650 178.761 176.094 0.029 0.000 1.057 57 V CA 2.613 64.932 62.300 0.031 0.000 1.032 57 V CB -0.770 31.057 31.823 0.007 0.000 0.645 57 V HN 0.763 nan 8.190 nan 0.000 0.447 58 E N 0.288 120.484 120.200 -0.006 0.000 2.072 58 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 58 E C 1.950 178.537 176.600 -0.021 0.000 0.985 58 E CA 1.423 57.805 56.400 -0.031 0.000 0.801 58 E CB -0.356 29.301 29.700 -0.072 0.000 0.750 58 E HN 0.595 nan 8.360 nan 0.000 0.452 59 I N 0.290 120.860 120.570 0.001 0.000 2.127 59 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 59 I C 2.301 178.528 176.117 0.185 0.000 1.075 59 I CA 1.170 62.538 61.300 0.113 0.000 1.334 59 I CB -0.319 37.753 38.000 0.121 0.000 1.040 59 I HN 0.180 nan 8.210 nan 0.000 0.405 60 L N 0.334 121.666 121.223 0.182 0.000 2.083 60 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 60 L C 2.836 179.809 176.870 0.173 0.000 1.083 60 L CA 1.297 56.283 54.840 0.242 0.000 0.752 60 L CB -0.846 41.375 42.059 0.271 0.000 0.899 60 L HN 0.262 nan 8.230 nan 0.000 0.433 61 A N 0.163 123.032 122.820 0.082 0.000 1.933 61 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 61 A C 2.396 179.972 177.584 -0.014 0.000 1.175 61 A CA 1.528 53.583 52.037 0.030 0.000 0.628 61 A CB -0.393 18.610 19.000 0.005 0.000 0.814 61 A HN 0.287 nan 8.150 nan 0.000 0.444 62 R N -1.958 118.487 120.500 -0.091 0.000 2.075 62 R HA -0.003 4.337 4.340 -0.001 0.000 0.226 62 R C 1.607 177.747 176.300 -0.266 0.000 1.114 62 R CA 1.748 57.682 56.100 -0.276 0.000 0.972 62 R CB -0.179 29.780 30.300 -0.568 0.000 0.869 62 R HN 0.787 nan 8.270 nan 0.000 0.437 63 H N -3.464 115.694 119.070 0.147 0.000 3.017 63 H HA 0.117 4.672 4.556 -0.001 0.000 0.255 63 H C 0.053 175.501 175.328 0.201 0.000 0.990 63 H CA -0.211 55.923 56.048 0.144 0.000 1.205 63 H CB 0.601 30.438 29.762 0.125 0.000 1.460 63 H HN 0.023 nan 8.280 nan 0.000 0.478 64 H N 1.876 121.065 119.070 0.198 0.000 2.855 64 H HA 0.065 4.620 4.556 -0.001 0.000 0.238 64 H C -0.065 175.349 175.328 0.144 0.000 1.847 64 H CA -0.915 55.244 56.048 0.185 0.000 1.368 64 H CB -0.402 29.480 29.762 0.200 0.000 1.758 64 H HN 0.300 nan 8.280 nan 0.000 0.546 65 D N 1.607 122.145 120.400 0.230 0.000 2.323 65 D HA -0.136 4.504 4.640 -0.001 0.000 0.209 65 D C 0.183 176.492 176.300 0.015 0.000 0.973 65 D CA 0.642 54.693 54.000 0.085 0.000 0.874 65 D CB 0.097 40.961 40.800 0.106 0.000 0.930 65 D HN 0.491 nan 8.370 nan 0.000 0.521 66 Y N 0.956 121.265 120.300 0.016 0.000 2.813 66 Y HA 0.126 4.676 4.550 -0.001 0.000 0.378 66 Y C 1.374 177.210 175.900 -0.106 0.000 1.023 66 Y CA -0.766 57.337 58.100 0.005 0.000 1.567 66 Y CB -0.133 38.380 38.460 0.089 0.000 1.492 66 Y HN -0.140 nan 8.280 nan 0.000 0.533 67 S N -0.867 114.701 115.700 -0.220 0.000 2.461 67 S HA 0.098 4.567 4.470 -0.001 0.000 0.228 67 S C 0.131 174.773 174.600 0.069 0.000 1.005 67 S CA 0.343 58.376 58.200 -0.279 0.000 0.942 67 S CB 0.288 63.243 63.200 -0.408 0.000 0.776 67 S HN 0.199 nan 8.310 nan 0.000 0.514 68 L N 1.979 123.211 121.223 0.015 0.000 2.362 68 L HA 0.623 4.963 4.340 -0.001 0.000 0.271 68 L C -2.729 174.070 176.870 -0.119 0.000 1.002 68 L CA -2.204 52.584 54.840 -0.086 0.000 0.818 68 L CB 1.588 43.552 42.059 -0.158 0.000 1.298 68 L HN -0.123 nan 8.230 nan 0.000 0.420 69 P HA 0.301 nan 4.420 nan 0.000 0.271 69 P C -0.851 176.300 177.300 -0.249 0.000 1.216 69 P CA -0.413 62.426 63.100 -0.435 0.000 0.776 69 P CB 0.764 31.555 31.700 -1.513 0.000 0.881 70 A N 2.804 125.586 122.820 -0.062 0.000 2.296 70 A HA 0.553 4.872 4.320 -0.001 0.000 0.264 70 A C 0.313 177.895 177.584 -0.003 0.000 1.097 70 A CA -0.221 51.793 52.037 -0.039 0.000 0.811 70 A CB -0.288 18.740 19.000 0.046 0.000 1.072 70 A HN 0.585 nan 8.150 nan 0.000 0.495 71 A N -0.557 122.269 122.820 0.010 0.000 2.454 71 A HA 0.500 4.819 4.320 -0.001 0.000 0.260 71 A C 1.463 179.090 177.584 0.070 0.000 1.106 71 A CA 0.595 52.654 52.037 0.037 0.000 0.780 71 A CB -0.964 18.049 19.000 0.021 0.000 1.044 71 A HN 2.706 nan 8.150 nan 0.000 0.498 72 G N 1.451 110.312 108.800 0.101 0.000 2.184 72 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 72 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 72 G C 0.226 175.214 174.900 0.146 0.000 0.975 72 G CA 0.602 45.768 45.100 0.111 0.000 0.642 72 G HN 1.069 nan 8.290 nan 0.000 0.536 73 E N 1.344 121.656 120.200 0.187 0.000 2.373 73 E HA 0.485 4.835 4.350 -0.001 0.000 0.267 73 E C 1.172 177.969 176.600 0.327 0.000 1.032 73 E CA 0.192 56.727 56.400 0.223 0.000 0.889 73 E CB 0.387 30.220 29.700 0.222 0.000 0.984 73 E HN 0.546 nan 8.360 nan 0.000 0.425 74 S N 4.757 120.591 115.700 0.223 0.000 2.585 74 S HA 0.011 4.480 4.470 -0.001 0.000 0.273 74 S C 1.313 176.109 174.600 0.327 0.000 1.339 74 S CA -0.550 57.744 58.200 0.158 0.000 1.028 74 S CB 0.388 63.557 63.200 -0.051 0.000 0.906 74 S HN 0.827 nan 8.310 nan 0.000 0.528 75 W N 1.664 123.161 121.300 0.330 0.000 2.374 75 W HA -0.157 4.503 4.660 -0.001 0.000 0.288 75 W C 1.091 177.843 176.519 0.389 0.000 1.218 75 W CA 0.985 58.605 57.345 0.459 0.000 1.245 75 W CB -1.195 28.407 29.460 0.237 0.000 1.126 75 W HN 0.669 nan 8.180 nan 0.000 0.545 76 Q N 1.643 121.169 119.800 -0.456 0.000 2.020 76 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 76 Q C 2.609 178.550 176.000 -0.098 0.000 0.982 76 Q CA 2.839 58.367 55.803 -0.459 0.000 0.838 76 Q CB -0.895 27.415 28.738 -0.714 0.000 0.899 76 Q HN 0.109 nan 8.270 nan 0.000 0.423 77 S N 0.005 115.677 115.700 -0.047 0.000 2.370 77 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 77 S C 1.484 176.100 174.600 0.028 0.000 1.033 77 S CA 1.113 59.307 58.200 -0.009 0.000 1.011 77 S CB -0.388 62.832 63.200 0.033 0.000 0.852 77 S HN 0.433 nan 8.310 nan 0.000 0.457 78 F N 2.384 122.394 119.950 0.100 0.000 2.069 78 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 78 F C 1.761 177.620 175.800 0.099 0.000 1.113 78 F CA 1.461 59.527 58.000 0.110 0.000 1.214 78 F CB -0.700 38.403 39.000 0.173 0.000 0.978 78 F HN 0.117 nan 8.300 nan 0.000 0.474 79 L N -0.045 121.038 121.223 -0.234 0.000 2.083 79 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 79 L C 2.797 179.557 176.870 -0.182 0.000 1.083 79 L CA 1.567 56.229 54.840 -0.295 0.000 0.752 79 L CB -0.693 41.413 42.059 0.078 0.000 0.899 79 L HN 0.164 nan 8.230 nan 0.000 0.433 80 R N 0.278 120.706 120.500 -0.119 0.000 2.062 80 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 80 R C 2.162 178.378 176.300 -0.139 0.000 1.136 80 R CA 1.571 57.614 56.100 -0.094 0.000 0.948 80 R CB -0.073 30.171 30.300 -0.092 0.000 0.845 80 R HN 0.363 nan 8.270 nan 0.000 0.430 81 N N 0.840 119.362 118.700 -0.297 0.000 2.166 81 N HA -0.203 4.536 4.740 -0.001 0.000 0.186 81 N C 1.421 176.751 175.510 -0.300 0.000 1.019 81 N CA 1.197 53.940 53.050 -0.511 0.000 0.856 81 N CB -0.578 37.113 38.487 -1.327 0.000 0.993 81 N HN 0.431 nan 8.380 nan 0.000 0.426 82 N N 0.826 119.375 118.700 -0.253 0.000 2.142 82 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 82 N C 1.620 177.216 175.510 0.144 0.000 1.023 82 N CA 1.051 54.089 53.050 -0.020 0.000 0.852 82 N CB 0.108 38.331 38.487 -0.440 0.000 0.998 82 N HN 0.121 nan 8.380 nan 0.000 0.424 83 A N 1.595 124.464 122.820 0.082 0.000 1.877 83 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 83 A C 2.308 180.090 177.584 0.331 0.000 1.186 83 A CA 1.359 53.562 52.037 0.277 0.000 0.620 83 A CB -0.602 18.590 19.000 0.321 0.000 0.822 83 A HN 0.346 nan 8.150 nan 0.000 0.443 84 M N -0.819 118.939 119.600 0.264 0.000 2.108 84 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 84 M C 2.543 178.909 176.300 0.109 0.000 1.066 84 M CA 1.784 57.213 55.300 0.215 0.000 1.107 84 M CB -0.361 32.328 32.600 0.148 0.000 1.356 84 M HN 0.527 nan 8.290 nan 0.000 0.406 85 S N 0.191 115.996 115.700 0.174 0.000 2.355 85 S HA -0.144 4.325 4.470 -0.001 0.000 0.222 85 S C 1.749 176.409 174.600 0.100 0.000 1.031 85 S CA 1.001 59.353 58.200 0.252 0.000 0.993 85 S CB -0.333 63.176 63.200 0.514 0.000 0.859 85 S HN 0.438 nan 8.310 nan 0.000 0.453 86 F N 3.039 122.808 119.950 -0.302 0.000 2.095 86 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 86 F C 2.439 178.017 175.800 -0.369 0.000 1.104 86 F CA 1.989 59.611 58.000 -0.631 0.000 1.232 86 F CB -0.813 37.912 39.000 -0.458 0.000 0.987 86 F HN 0.200 nan 8.300 nan 0.000 0.475 87 R N 0.238 120.538 120.500 -0.334 0.000 2.073 87 R HA -0.199 4.140 4.340 -0.001 0.000 0.234 87 R C 2.564 178.630 176.300 -0.391 0.000 1.134 87 R CA 1.693 57.482 56.100 -0.519 0.000 0.952 87 R CB -0.486 29.405 30.300 -0.683 0.000 0.850 87 R HN 0.286 nan 8.270 nan 0.000 0.433 88 R N 0.194 120.545 120.500 -0.247 0.000 2.096 88 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 88 R C 2.119 178.305 176.300 -0.190 0.000 1.139 88 R CA 1.914 57.904 56.100 -0.184 0.000 0.952 88 R CB -0.444 29.805 30.300 -0.083 0.000 0.854 88 R HN 0.352 nan 8.270 nan 0.000 0.436 89 A N 0.894 123.636 122.820 -0.130 0.000 1.877 89 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 89 A C 2.228 179.751 177.584 -0.102 0.000 1.186 89 A CA 1.419 53.437 52.037 -0.032 0.000 0.620 89 A CB -0.548 18.497 19.000 0.074 0.000 0.822 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 L N -0.845 120.210 121.223 -0.280 0.000 2.201 90 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 90 L C 2.099 178.838 176.870 -0.218 0.000 1.105 90 L CA 0.617 55.283 54.840 -0.288 0.000 0.775 90 L CB -0.389 41.347 42.059 -0.539 0.000 0.913 90 L HN 0.334 nan 8.230 nan 0.000 0.440 91 L N -0.773 120.295 121.223 -0.258 0.000 2.610 91 L HA -0.064 4.276 4.340 -0.001 0.000 0.232 91 L C 2.438 179.159 176.870 -0.248 0.000 1.149 91 L CA -0.009 54.691 54.840 -0.234 0.000 0.872 91 L CB -0.251 41.660 42.059 -0.246 0.000 0.992 91 L HN 0.137 nan 8.230 nan 0.000 0.447 92 R N -0.367 119.950 120.500 -0.305 0.000 2.115 92 R HA -0.004 4.336 4.340 -0.001 0.000 0.226 92 R C -0.376 175.505 176.300 -0.699 0.000 1.100 92 R CA 1.024 56.784 56.100 -0.566 0.000 0.980 92 R CB -0.059 29.728 30.300 -0.856 0.000 0.875 92 R HN 0.142 nan 8.270 nan 0.000 0.445 93 Y N -0.528 119.722 120.300 -0.084 0.000 2.468 93 Y HA 0.432 4.981 4.550 -0.002 0.000 0.342 93 Y C 0.241 176.105 175.900 -0.059 0.000 1.021 93 Y CA -1.351 56.721 58.100 -0.046 0.000 1.079 93 Y CB 0.970 39.426 38.460 -0.008 0.000 1.226 93 Y HN -0.217 nan 8.280 nan 0.000 0.460 94 R N 2.033 122.590 120.500 0.096 0.000 2.585 94 R HA -0.054 4.285 4.340 -0.001 0.000 0.275 94 R C -0.550 175.771 176.300 0.036 0.000 1.018 94 R CA 0.658 56.778 56.100 0.033 0.000 1.072 94 R CB -0.021 30.295 30.300 0.027 0.000 0.953 94 R HN 0.883 nan 8.270 nan 0.000 0.419 95 D N 2.124 122.520 120.400 -0.008 0.000 2.837 95 D HA -0.173 4.467 4.640 -0.001 0.000 0.230 95 D C 0.910 177.208 176.300 -0.003 0.000 1.152 95 D CA 1.253 55.242 54.000 -0.018 0.000 0.736 95 D CB -1.244 39.547 40.800 -0.015 0.000 1.084 95 D HN 0.883 nan 8.370 nan 0.000 0.429 96 G N 0.317 109.120 108.800 0.004 0.000 2.402 96 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.216 96 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.216 96 G C 1.726 176.621 174.900 -0.008 0.000 1.162 96 G CA 1.374 46.491 45.100 0.030 0.000 0.777 96 G HN 0.548 nan 8.290 nan 0.000 0.539 97 A N 0.733 123.511 122.820 -0.069 0.000 1.930 97 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 97 A C 2.282 179.871 177.584 0.008 0.000 1.175 97 A CA 1.872 53.865 52.037 -0.073 0.000 0.627 97 A CB -0.302 18.611 19.000 -0.145 0.000 0.815 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 K N -0.473 119.920 120.400 -0.012 0.000 2.097 98 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 98 K C 1.834 178.440 176.600 0.010 0.000 1.050 98 K CA 1.258 57.541 56.287 -0.006 0.000 0.938 98 K CB -0.256 32.229 32.500 -0.024 0.000 0.718 98 K HN 0.311 nan 8.250 nan 0.000 0.442 99 V N 0.555 120.481 119.914 0.020 0.000 2.295 99 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 99 V C 2.200 178.315 176.094 0.035 0.000 1.049 99 V CA 2.120 64.430 62.300 0.018 0.000 1.024 99 V CB -0.576 31.256 31.823 0.017 0.000 0.648 99 V HN 0.382 nan 8.190 nan 0.000 0.447 100 H N -0.249 118.819 119.070 -0.003 0.000 2.353 100 H HA -0.139 4.417 4.556 -0.001 0.000 0.300 100 H C 2.164 177.511 175.328 0.032 0.000 1.090 100 H CA 1.994 58.060 56.048 0.030 0.000 1.327 100 H CB -0.126 29.667 29.762 0.052 0.000 1.383 100 H HN 0.283 nan 8.280 nan 0.000 0.508 101 L N -0.313 120.931 121.223 0.035 0.000 2.046 101 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 101 L C 2.223 179.057 176.870 -0.060 0.000 1.077 101 L CA 1.633 56.473 54.840 -0.000 0.000 0.747 101 L CB -0.760 41.319 42.059 0.032 0.000 0.896 101 L HN 0.575 nan 8.230 nan 0.000 0.432 102 G N -1.145 107.625 108.800 -0.049 0.000 2.848 102 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.208 102 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.208 102 G C 0.347 175.213 174.900 -0.057 0.000 1.152 102 G CA 0.188 45.263 45.100 -0.042 0.000 0.789 102 G HN 0.341 nan 8.290 nan 0.000 0.531 103 T N 1.044 115.540 114.554 -0.097 0.000 2.823 103 T HA 0.464 4.813 4.350 -0.001 0.000 0.279 103 T C 0.083 174.713 174.700 -0.117 0.000 0.998 103 T CA -0.729 61.312 62.100 -0.099 0.000 0.994 103 T CB 1.927 70.728 68.868 -0.112 0.000 0.960 103 T HN 0.140 nan 8.240 nan 0.000 0.448 104 R N 2.336 122.793 120.500 -0.072 0.000 2.643 104 R HA 0.276 4.616 4.340 -0.001 0.000 0.270 104 R C -2.386 173.846 176.300 -0.113 0.000 1.061 104 R CA -1.363 54.703 56.100 -0.058 0.000 1.107 104 R CB -0.338 29.964 30.300 0.002 0.000 0.999 104 R HN 0.378 nan 8.270 nan 0.000 0.460 105 P HA -0.019 nan 4.420 nan 0.000 0.271 105 P C -0.882 176.242 177.300 -0.294 0.000 1.233 105 P CA -0.063 62.815 63.100 -0.370 0.000 0.789 105 P CB 0.504 31.754 31.700 -0.750 0.000 0.951 106 D N -0.721 119.532 120.400 -0.245 0.000 2.467 106 D HA 0.121 4.761 4.640 -0.001 0.000 0.245 106 D C 0.803 177.153 176.300 0.083 0.000 1.038 106 D CA -0.628 53.360 54.000 -0.019 0.000 1.038 106 D CB 0.487 41.285 40.800 -0.003 0.000 1.278 106 D HN 0.177 nan 8.370 nan 0.000 0.564 107 E N 0.083 120.401 120.200 0.196 0.000 2.208 107 E HA -0.244 4.106 4.350 -0.001 0.000 0.202 107 E C 1.435 178.113 176.600 0.130 0.000 1.014 107 E CA 1.487 58.008 56.400 0.201 0.000 0.819 107 E CB 0.024 29.789 29.700 0.108 0.000 0.735 107 E HN 0.452 nan 8.360 nan 0.000 0.469 108 K N 0.241 120.679 120.400 0.062 0.000 1.967 108 K HA -0.115 4.204 4.320 -0.001 0.000 0.212 108 K C 2.369 178.982 176.600 0.022 0.000 1.044 108 K CA 1.203 57.511 56.287 0.035 0.000 0.942 108 K CB -0.248 32.265 32.500 0.021 0.000 0.726 108 K HN 0.060 nan 8.250 nan 0.000 0.440 109 Q N -0.207 119.575 119.800 -0.031 0.000 2.047 109 Q HA -0.263 4.076 4.340 -0.001 0.000 0.211 109 Q C 2.176 178.144 176.000 -0.052 0.000 1.005 109 Q CA 2.149 57.904 55.803 -0.079 0.000 0.866 109 Q CB -0.430 28.191 28.738 -0.196 0.000 0.938 109 Q HN 0.323 nan 8.270 nan 0.000 0.414 110 Y N 1.254 121.570 120.300 0.027 0.000 2.040 110 Y HA -0.280 4.269 4.550 -0.001 0.000 0.275 110 Y C 2.185 178.094 175.900 0.016 0.000 1.171 110 Y CA 1.562 59.675 58.100 0.021 0.000 1.123 110 Y CB -0.693 37.776 38.460 0.015 0.000 0.963 110 Y HN 0.194 nan 8.280 nan 0.000 0.493 111 D N -1.082 119.422 120.400 0.174 0.000 2.123 111 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 111 D C 2.177 178.511 176.300 0.057 0.000 0.992 111 D CA 1.917 55.971 54.000 0.092 0.000 0.833 111 D CB -0.656 40.181 40.800 0.062 0.000 0.954 111 D HN 0.309 nan 8.370 nan 0.000 0.455 112 T N 0.414 114.995 114.554 0.045 0.000 2.708 112 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 112 T C 2.215 176.937 174.700 0.037 0.000 1.037 112 T CA 0.702 62.815 62.100 0.021 0.000 1.146 112 T CB -0.293 68.581 68.868 0.009 0.000 0.865 112 T HN -0.047 nan 8.240 nan 0.000 0.435 113 V N 1.535 121.485 119.914 0.060 0.000 2.469 113 V HA -0.174 3.945 4.120 -0.001 0.000 0.251 113 V C 2.536 178.673 176.094 0.072 0.000 1.064 113 V CA 1.985 64.330 62.300 0.076 0.000 1.066 113 V CB -0.589 31.288 31.823 0.090 0.000 0.667 113 V HN 0.463 nan 8.190 nan 0.000 0.461 114 E N 0.610 120.853 120.200 0.071 0.000 2.051 114 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 114 E C 2.162 178.780 176.600 0.031 0.000 0.991 114 E CA 2.219 58.650 56.400 0.052 0.000 0.799 114 E CB -0.531 29.199 29.700 0.050 0.000 0.748 114 E HN 0.578 nan 8.360 nan 0.000 0.449 115 T N 0.656 115.219 114.554 0.016 0.000 2.867 115 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 115 T C 1.733 176.420 174.700 -0.022 0.000 1.057 115 T CA 1.378 63.472 62.100 -0.009 0.000 1.136 115 T CB -0.197 68.647 68.868 -0.040 0.000 0.874 115 T HN 0.285 nan 8.240 nan 0.000 0.466 116 Q N 0.356 120.141 119.800 -0.024 0.000 2.079 116 Q HA 0.074 4.413 4.340 -0.001 0.000 0.200 116 Q C 2.367 178.409 176.000 0.069 0.000 0.974 116 Q CA 0.950 56.739 55.803 -0.023 0.000 0.840 116 Q CB -0.306 28.492 28.738 0.101 0.000 0.898 116 Q HN 0.432 nan 8.270 nan 0.000 0.430 117 L N 0.309 121.565 121.223 0.054 0.000 2.046 117 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 117 L C 2.707 179.593 176.870 0.027 0.000 1.077 117 L CA 1.241 56.100 54.840 0.032 0.000 0.747 117 L CB -0.313 41.762 42.059 0.027 0.000 0.896 117 L HN 0.218 nan 8.230 nan 0.000 0.432 118 R N -0.321 120.202 120.500 0.038 0.000 2.080 118 R HA -0.269 4.070 4.340 -0.001 0.000 0.236 118 R C 2.385 178.719 176.300 0.056 0.000 1.137 118 R CA 2.084 58.206 56.100 0.037 0.000 0.943 118 R CB -0.543 29.780 30.300 0.038 0.000 0.846 118 R HN 0.201 nan 8.270 nan 0.000 0.431 119 F N 0.942 120.843 119.950 -0.081 0.000 2.065 119 F HA -0.294 4.232 4.527 -0.001 0.000 0.298 119 F C 2.058 177.843 175.800 -0.025 0.000 1.112 119 F CA 1.820 59.767 58.000 -0.089 0.000 1.212 119 F CB -0.208 38.651 39.000 -0.235 0.000 0.975 119 F HN 0.043 nan 8.300 nan 0.000 0.476 120 M N 0.342 119.877 119.600 -0.109 0.000 2.132 120 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 120 M C 2.384 178.645 176.300 -0.064 0.000 1.065 120 M CA 2.099 57.269 55.300 -0.217 0.000 1.122 120 M CB -2.005 30.424 32.600 -0.286 0.000 1.365 120 M HN 0.419 nan 8.290 nan 0.000 0.411 121 T N -1.789 112.744 114.554 -0.036 0.000 2.867 121 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 121 T C 1.531 176.211 174.700 -0.032 0.000 1.057 121 T CA 1.339 63.436 62.100 -0.004 0.000 1.136 121 T CB -0.438 68.425 68.868 -0.008 0.000 0.874 121 T HN 0.456 nan 8.240 nan 0.000 0.466 122 E N 1.227 121.387 120.200 -0.066 0.000 2.347 122 E HA 0.043 4.393 4.350 -0.001 0.000 0.196 122 E C 1.450 178.001 176.600 -0.082 0.000 1.008 122 E CA 0.373 56.734 56.400 -0.065 0.000 0.852 122 E CB -0.039 29.631 29.700 -0.052 0.000 0.783 122 E HN 0.534 nan 8.360 nan 0.000 0.505 123 N N -0.395 118.239 118.700 -0.110 0.000 2.251 123 N HA 0.047 4.786 4.740 -0.001 0.000 0.217 123 N C 0.631 176.094 175.510 -0.079 0.000 1.124 123 N CA 0.648 53.667 53.050 -0.052 0.000 0.843 123 N CB 1.506 39.967 38.487 -0.042 0.000 1.024 123 N HN 0.257 nan 8.380 nan 0.000 0.501 124 G N 0.665 109.402 108.800 -0.104 0.000 2.213 124 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 124 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 124 G C -0.009 174.715 174.900 -0.294 0.000 0.992 124 G CA -0.522 44.457 45.100 -0.202 0.000 0.632 124 G HN 0.241 nan 8.290 nan 0.000 0.511 125 F N 3.214 123.015 119.950 -0.248 0.000 2.538 125 F HA 0.469 4.995 4.527 -0.001 0.000 0.371 125 F C 1.639 177.338 175.800 -0.168 0.000 1.087 125 F CA 0.311 58.167 58.000 -0.239 0.000 1.250 125 F CB 0.904 39.733 39.000 -0.284 0.000 1.110 125 F HN 0.308 nan 8.300 nan 0.000 0.570 126 S N 3.626 119.326 115.700 -0.000 0.000 2.576 126 S HA 0.071 4.540 4.470 -0.001 0.000 0.272 126 S C 1.222 175.812 174.600 -0.017 0.000 1.352 126 S CA -0.775 57.409 58.200 -0.027 0.000 1.021 126 S CB 0.527 63.688 63.200 -0.065 0.000 0.887 126 S HN 0.700 nan 8.310 nan 0.000 0.542 127 L N 0.946 122.142 121.223 -0.044 0.000 2.081 127 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 127 L C 2.947 179.755 176.870 -0.103 0.000 1.080 127 L CA 2.121 56.929 54.840 -0.053 0.000 0.754 127 L CB -0.609 41.423 42.059 -0.046 0.000 0.893 127 L HN 0.867 nan 8.230 nan 0.000 0.433 128 R N -0.584 119.812 120.500 -0.174 0.000 2.073 128 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 128 R C 1.620 177.614 176.300 -0.509 0.000 1.120 128 R CA 1.587 57.460 56.100 -0.378 0.000 0.967 128 R CB -0.673 29.370 30.300 -0.430 0.000 0.862 128 R HN 0.149 nan 8.270 nan 0.000 0.436 129 D N 0.379 120.623 120.400 -0.259 0.000 2.149 129 D HA 0.000 4.639 4.640 -0.001 0.000 0.201 129 D C 1.999 178.303 176.300 0.007 0.000 0.972 129 D CA 1.577 55.538 54.000 -0.065 0.000 0.835 129 D CB -0.633 40.214 40.800 0.079 0.000 0.966 129 D HN 0.480 nan 8.370 nan 0.000 0.476 130 G N 1.390 110.163 108.800 -0.045 0.000 2.446 130 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 130 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 130 G C 1.490 176.302 174.900 -0.146 0.000 1.168 130 G CA 0.281 45.220 45.100 -0.269 0.000 0.771 130 G HN 0.231 nan 8.290 nan 0.000 0.551 131 L N -0.660 120.525 121.223 -0.063 0.000 2.056 131 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 131 L C 2.691 179.654 176.870 0.155 0.000 1.078 131 L CA 1.541 56.399 54.840 0.029 0.000 0.749 131 L CB -0.829 41.250 42.059 0.034 0.000 0.901 131 L HN 0.231 nan 8.230 nan 0.000 0.433 132 Y N 0.442 120.750 120.300 0.013 0.000 2.165 132 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 132 Y C 2.778 178.711 175.900 0.054 0.000 1.155 132 Y CA 0.803 58.929 58.100 0.044 0.000 1.164 132 Y CB -1.366 37.125 38.460 0.052 0.000 0.978 132 Y HN 0.250 nan 8.280 nan 0.000 0.513 133 A N 0.214 123.127 122.820 0.156 0.000 1.865 133 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 133 A C 2.407 180.068 177.584 0.127 0.000 1.191 133 A CA 1.929 54.011 52.037 0.075 0.000 0.623 133 A CB -1.102 17.791 19.000 -0.178 0.000 0.826 133 A HN 0.399 nan 8.150 nan 0.000 0.444 134 I N -0.186 120.426 120.570 0.071 0.000 2.202 134 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 134 I C 2.910 179.051 176.117 0.041 0.000 1.091 134 I CA 1.490 62.838 61.300 0.081 0.000 1.368 134 I CB -0.273 37.777 38.000 0.085 0.000 1.058 134 I HN 0.484 nan 8.210 nan 0.000 0.410 135 S N 0.469 116.172 115.700 0.006 0.000 2.365 135 S HA -0.313 4.157 4.470 -0.001 0.000 0.225 135 S C 1.960 176.349 174.600 -0.352 0.000 1.039 135 S CA 1.620 59.698 58.200 -0.203 0.000 1.033 135 S CB -0.837 62.289 63.200 -0.123 0.000 0.887 135 S HN 0.600 nan 8.310 nan 0.000 0.447 136 W N 1.668 122.855 121.300 -0.187 0.000 2.335 136 W HA -0.111 4.548 4.660 -0.001 0.000 0.311 136 W C 2.128 178.684 176.519 0.061 0.000 1.213 136 W CA 1.789 59.098 57.345 -0.061 0.000 1.274 136 W CB -0.663 28.795 29.460 -0.003 0.000 1.148 136 W HN 0.158 nan 8.180 nan 0.000 0.498 137 V N 0.095 120.194 119.914 0.308 0.000 2.332 137 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 137 V C 2.485 178.632 176.094 0.088 0.000 1.055 137 V CA 2.190 64.624 62.300 0.224 0.000 1.038 137 V CB -1.395 30.598 31.823 0.284 0.000 0.651 137 V HN 0.297 nan 8.190 nan 0.000 0.450 138 S N -1.355 114.359 115.700 0.024 0.000 2.348 138 S HA -0.226 4.243 4.470 -0.001 0.000 0.221 138 S C 1.995 176.695 174.600 0.166 0.000 1.033 138 S CA 1.653 59.907 58.200 0.090 0.000 1.010 138 S CB -0.345 62.842 63.200 -0.022 0.000 0.891 138 S HN 0.725 nan 8.310 nan 0.000 0.442 139 H N -0.280 118.774 119.070 -0.027 0.000 2.353 139 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 139 H C 1.816 177.053 175.328 -0.151 0.000 1.090 139 H CA 1.418 57.418 56.048 -0.079 0.000 1.327 139 H CB -1.018 28.674 29.762 -0.117 0.000 1.383 139 H HN 0.533 nan 8.280 nan 0.000 0.508 140 F N 1.595 121.304 119.950 -0.402 0.000 2.102 140 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 140 F C 2.213 177.948 175.800 -0.109 0.000 1.105 140 F CA 1.745 59.468 58.000 -0.461 0.000 1.239 140 F CB -0.533 37.767 39.000 -1.167 0.000 0.991 140 F HN -0.000 nan 8.300 nan 0.000 0.474 141 T N 1.354 115.863 114.554 -0.076 0.000 2.746 141 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 141 T C 1.879 176.416 174.700 -0.271 0.000 1.039 141 T CA 1.462 63.501 62.100 -0.101 0.000 1.142 141 T CB -0.602 68.370 68.868 0.173 0.000 0.866 141 T HN 0.191 nan 8.240 nan 0.000 0.444 142 L N 1.402 122.547 121.223 -0.131 0.000 2.017 142 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 142 L C 2.650 179.417 176.870 -0.172 0.000 1.073 142 L CA 1.915 56.664 54.840 -0.151 0.000 0.745 142 L CB -1.244 40.830 42.059 0.026 0.000 0.894 142 L HN 0.326 nan 8.230 nan 0.000 0.432 143 G N -1.454 107.254 108.800 -0.153 0.000 2.418 143 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 143 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 143 G C 1.619 176.407 174.900 -0.188 0.000 1.158 143 G CA 0.866 45.880 45.100 -0.143 0.000 0.771 143 G HN 0.604 nan 8.290 nan 0.000 0.545 144 A N 0.100 122.745 122.820 -0.291 0.000 1.877 144 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 144 A C 2.623 180.045 177.584 -0.271 0.000 1.186 144 A CA 2.041 53.899 52.037 -0.298 0.000 0.620 144 A CB -0.694 18.049 19.000 -0.429 0.000 0.822 144 A HN 0.278 nan 8.150 nan 0.000 0.443 145 V N -0.088 119.631 119.914 -0.325 0.000 2.323 145 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 145 V C 2.555 178.520 176.094 -0.214 0.000 1.041 145 V CA 1.746 63.864 62.300 -0.304 0.000 1.025 145 V CB -0.848 30.749 31.823 -0.378 0.000 0.656 145 V HN 0.543 nan 8.190 nan 0.000 0.451 146 L N -0.283 120.827 121.223 -0.189 0.000 2.013 146 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 146 L C 2.823 179.621 176.870 -0.119 0.000 1.073 146 L CA 1.648 56.406 54.840 -0.137 0.000 0.753 146 L CB -0.623 41.370 42.059 -0.110 0.000 0.890 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 E N -0.342 119.790 120.200 -0.113 0.000 2.077 147 E HA -0.300 4.050 4.350 -0.001 0.000 0.193 147 E C 2.070 178.626 176.600 -0.074 0.000 0.989 147 E CA 1.379 57.730 56.400 -0.080 0.000 0.800 147 E CB -0.185 29.476 29.700 -0.066 0.000 0.746 147 E HN 0.542 nan 8.360 nan 0.000 0.452 148 Q N 0.541 120.279 119.800 -0.103 0.000 2.096 148 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 148 Q C 2.053 178.002 176.000 -0.084 0.000 0.982 148 Q CA 1.542 57.288 55.803 -0.095 0.000 0.850 148 Q CB 0.093 28.749 28.738 -0.136 0.000 0.901 148 Q HN 0.298 nan 8.270 nan 0.000 0.422 149 Q N -0.548 119.188 119.800 -0.106 0.000 2.212 149 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 149 Q C 1.738 177.677 176.000 -0.102 0.000 0.950 149 Q CA 0.990 56.734 55.803 -0.099 0.000 0.863 149 Q CB 0.192 28.864 28.738 -0.109 0.000 0.944 149 Q HN 0.321 nan 8.270 nan 0.000 0.465 150 E N -0.397 119.727 120.200 -0.127 0.000 2.007 150 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 150 E C 0.268 176.696 176.600 -0.288 0.000 0.999 150 E CA 1.156 57.419 56.400 -0.230 0.000 0.811 150 E CB 0.335 29.894 29.700 -0.235 0.000 0.762 150 E HN 0.191 nan 8.360 nan 0.000 0.450 167 P HA 0.546 nan 4.420 nan 0.000 0.276 167 P C -2.327 174.972 177.300 -0.002 0.000 1.244 167 P CA -1.329 61.770 63.100 -0.002 0.000 0.801 167 P CB 0.250 31.950 31.700 -0.001 0.000 1.006 168 P HA -0.210 nan 4.420 nan 0.000 0.214 168 P C 1.333 178.632 177.300 -0.002 0.000 1.164 168 P CA 1.416 64.516 63.100 -0.002 0.000 0.942 168 P CB -0.142 31.558 31.700 -0.001 0.000 0.791 169 L N -2.298 118.924 121.223 -0.001 0.000 2.109 169 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 169 L C 2.475 179.344 176.870 -0.001 0.000 1.086 169 L CA 1.299 56.139 54.840 -0.000 0.000 0.760 169 L CB -1.654 40.405 42.059 0.001 0.000 0.910 169 L HN -0.065 nan 8.230 nan 0.000 0.437 170 L N -0.423 120.800 121.223 -0.001 0.000 2.046 170 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 170 L C 2.758 179.627 176.870 -0.003 0.000 1.077 170 L CA 1.577 56.416 54.840 -0.001 0.000 0.747 170 L CB -0.595 41.464 42.059 -0.000 0.000 0.896 170 L HN 0.214 nan 8.230 nan 0.000 0.432 171 R N -0.323 120.175 120.500 -0.004 0.000 2.122 171 R HA -0.260 4.079 4.340 -0.001 0.000 0.236 171 R C 2.052 178.349 176.300 -0.005 0.000 1.129 171 R CA 2.307 58.404 56.100 -0.005 0.000 0.925 171 R CB -0.381 29.915 30.300 -0.005 0.000 0.850 171 R HN 0.335 nan 8.270 nan 0.000 0.431 172 E N -0.644 119.554 120.200 -0.004 0.000 2.478 172 E HA -0.028 4.321 4.350 -0.001 0.000 0.198 172 E C 1.248 177.844 176.600 -0.005 0.000 1.046 172 E CA 0.885 57.282 56.400 -0.005 0.000 0.870 172 E CB 0.256 29.953 29.700 -0.004 0.000 0.818 172 E HN 0.500 nan 8.360 nan 0.000 0.527 173 A N -0.434 122.382 122.820 -0.006 0.000 1.984 173 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 173 A C 1.699 179.279 177.584 -0.007 0.000 1.173 173 A CA 0.299 52.332 52.037 -0.007 0.000 0.673 173 A CB -0.060 18.936 19.000 -0.007 0.000 0.830 173 A HN 0.184 nan 8.150 nan 0.000 0.453 174 L N 0.528 121.747 121.223 -0.006 0.000 2.141 174 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 174 L C 2.525 179.391 176.870 -0.007 0.000 1.094 174 L CA 1.989 56.825 54.840 -0.007 0.000 0.763 174 L CB -0.817 41.238 42.059 -0.007 0.000 0.908 174 L HN 0.653 nan 8.230 nan 0.000 0.437 175 Q N -1.070 118.725 119.800 -0.007 0.000 2.449 175 Q HA -0.172 4.168 4.340 -0.001 0.000 0.214 175 Q C 1.732 177.728 176.000 -0.006 0.000 0.986 175 Q CA 1.847 57.645 55.803 -0.007 0.000 0.893 175 Q CB -0.686 28.048 28.738 -0.006 0.000 0.940 175 Q HN 0.522 nan 8.270 nan 0.000 0.477 176 I N -1.620 118.945 120.570 -0.007 0.000 3.718 176 I HA 0.107 4.277 4.170 -0.001 0.000 0.297 176 I C 1.679 177.793 176.117 -0.005 0.000 1.220 176 I CA 0.170 61.466 61.300 -0.007 0.000 1.381 176 I CB 0.098 38.092 38.000 -0.010 0.000 1.238 176 I HN 0.179 nan 8.210 nan 0.000 0.448 177 M N 0.444 120.041 119.600 -0.005 0.000 2.394 177 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 177 M C 0.776 177.074 176.300 -0.003 0.000 1.073 177 M CA 1.875 57.174 55.300 -0.002 0.000 1.111 177 M CB -0.232 32.368 32.600 -0.000 0.000 1.401 177 M HN 0.021 nan 8.290 nan 0.000 0.448 178 D N -1.270 119.127 120.400 -0.006 0.000 2.441 178 D HA 0.188 4.828 4.640 -0.001 0.000 0.210 178 D C 0.069 176.363 176.300 -0.010 0.000 1.102 178 D CA 0.241 54.235 54.000 -0.009 0.000 0.840 178 D CB 0.329 41.123 40.800 -0.011 0.000 0.990 178 D HN 0.157 nan 8.370 nan 0.000 0.505 179 S N 1.635 117.331 115.700 -0.007 0.000 3.812 179 S HA 0.314 4.783 4.470 -0.001 0.000 0.195 179 S C -0.667 173.930 174.600 -0.005 0.000 1.460 179 S CA -0.351 57.845 58.200 -0.007 0.000 1.052 179 S CB -0.077 63.120 63.200 -0.005 0.000 1.385 179 S HN 0.221 nan 8.310 nan 0.000 0.490 180 D N 0.509 120.905 120.400 -0.008 0.000 3.053 180 D HA -0.041 4.598 4.640 -0.001 0.000 0.267 180 D C -2.230 174.062 176.300 -0.013 0.000 0.998 180 D CA -0.378 53.618 54.000 -0.006 0.000 0.770 180 D CB 0.413 41.216 40.800 0.005 0.000 2.505 180 D HN -0.029 nan 8.370 nan 0.000 0.477 181 D N 2.528 122.915 120.400 -0.023 0.000 2.781 181 D HA 0.469 5.108 4.640 -0.001 0.000 0.254 181 D C 1.434 177.708 176.300 -0.044 0.000 1.213 181 D CA 0.723 54.700 54.000 -0.038 0.000 0.994 181 D CB 0.291 41.057 40.800 -0.055 0.000 1.019 181 D HN 0.764 nan 8.370 nan 0.000 0.514 182 G N 1.744 110.532 108.800 -0.019 0.000 2.267 182 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.257 182 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.257 182 G C 1.074 176.005 174.900 0.051 0.000 0.998 182 G CA 0.561 45.657 45.100 -0.005 0.000 0.620 182 G HN 0.479 nan 8.290 nan 0.000 0.529 183 E N 0.121 120.347 120.200 0.044 0.000 2.038 183 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 183 E C 2.281 178.999 176.600 0.196 0.000 1.000 183 E CA 1.662 58.132 56.400 0.118 0.000 0.803 183 E CB -0.210 29.529 29.700 0.067 0.000 0.750 183 E HN 0.700 nan 8.360 nan 0.000 0.448 184 Q N -0.203 119.673 119.800 0.127 0.000 2.014 184 Q HA -0.239 4.100 4.340 -0.001 0.000 0.207 184 Q C 2.166 178.267 176.000 0.168 0.000 0.993 184 Q CA 1.849 57.727 55.803 0.126 0.000 0.850 184 Q CB -0.248 28.534 28.738 0.074 0.000 0.916 184 Q HN 0.379 nan 8.270 nan 0.000 0.417 185 A N 0.233 123.142 122.820 0.149 0.000 1.883 185 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 185 A C 1.851 179.616 177.584 0.301 0.000 1.186 185 A CA 1.600 53.743 52.037 0.178 0.000 0.624 185 A CB -1.036 18.041 19.000 0.128 0.000 0.822 185 A HN 0.595 nan 8.150 nan 0.000 0.444 186 F N 0.625 120.662 119.950 0.144 0.000 2.069 186 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 186 F C 1.911 177.919 175.800 0.346 0.000 1.113 186 F CA 1.861 59.976 58.000 0.190 0.000 1.214 186 F CB -0.382 38.609 39.000 -0.014 0.000 0.978 186 F HN 0.144 nan 8.300 nan 0.000 0.474 187 L N -0.548 120.740 121.223 0.108 0.000 2.046 187 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 187 L C 2.553 179.427 176.870 0.007 0.000 1.077 187 L CA 1.901 56.730 54.840 -0.018 0.000 0.747 187 L CB -1.052 41.070 42.059 0.106 0.000 0.896 187 L HN 0.277 nan 8.230 nan 0.000 0.432 188 H N -0.253 118.832 119.070 0.025 0.000 2.321 188 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 188 H C 2.158 177.487 175.328 0.002 0.000 1.087 188 H CA 1.752 57.811 56.048 0.019 0.000 1.319 188 H CB -0.148 29.643 29.762 0.049 0.000 1.379 188 H HN 0.248 nan 8.280 nan 0.000 0.501 189 G N 0.317 109.248 108.800 0.218 0.000 2.422 189 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 189 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 189 G C 1.656 176.412 174.900 -0.241 0.000 1.146 189 G CA 0.867 46.007 45.100 0.067 0.000 0.769 189 G HN 0.395 nan 8.290 nan 0.000 0.547 190 L N 0.573 121.663 121.223 -0.222 0.000 2.042 190 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 190 L C 2.584 179.354 176.870 -0.166 0.000 1.076 190 L CA 1.830 56.547 54.840 -0.206 0.000 0.749 190 L CB -0.339 41.557 42.059 -0.272 0.000 0.893 190 L HN 0.094 nan 8.230 nan 0.000 0.432 191 E N -0.595 119.499 120.200 -0.176 0.000 2.106 191 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 191 E C 2.291 178.776 176.600 -0.192 0.000 0.984 191 E CA 1.273 57.565 56.400 -0.179 0.000 0.806 191 E CB -0.342 29.230 29.700 -0.213 0.000 0.750 191 E HN 0.505 nan 8.360 nan 0.000 0.458 192 S N 1.112 116.684 115.700 -0.213 0.000 2.368 192 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 192 S C 2.083 176.534 174.600 -0.249 0.000 1.030 192 S CA 1.144 59.230 58.200 -0.191 0.000 0.999 192 S CB -0.216 62.905 63.200 -0.131 0.000 0.844 192 S HN 0.409 nan 8.310 nan 0.000 0.459 193 A N 1.671 124.261 122.820 -0.383 0.000 1.858 193 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 193 A C 2.096 179.481 177.584 -0.332 0.000 1.190 193 A CA 1.283 52.935 52.037 -0.641 0.000 0.617 193 A CB -0.850 17.354 19.000 -1.326 0.000 0.827 193 A HN 0.447 nan 8.150 nan 0.000 0.443 194 I N -0.786 119.686 120.570 -0.163 0.000 2.151 194 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 194 I C 2.709 178.866 176.117 0.067 0.000 1.080 194 I CA 1.992 63.314 61.300 0.037 0.000 1.339 194 I CB -0.246 37.752 38.000 -0.002 0.000 1.039 194 I HN 0.328 nan 8.210 nan 0.000 0.409 195 R N 1.527 122.004 120.500 -0.039 0.000 2.096 195 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 195 R C 2.134 178.428 176.300 -0.010 0.000 1.127 195 R CA 1.730 57.816 56.100 -0.023 0.000 0.968 195 R CB -1.223 29.036 30.300 -0.067 0.000 0.861 195 R HN 0.361 nan 8.270 nan 0.000 0.440 196 G N 0.562 109.320 108.800 -0.070 0.000 2.418 196 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 196 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 196 G C 1.529 176.412 174.900 -0.029 0.000 1.158 196 G CA 1.063 46.113 45.100 -0.083 0.000 0.771 196 G HN 0.364 nan 8.290 nan 0.000 0.545 197 I N 0.295 120.881 120.570 0.026 0.000 2.252 197 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 197 I C 2.732 178.948 176.117 0.165 0.000 1.102 197 I CA 1.056 62.418 61.300 0.103 0.000 1.385 197 I CB -0.321 37.791 38.000 0.186 0.000 1.064 197 I HN 0.240 nan 8.210 nan 0.000 0.414 198 E N 0.571 120.980 120.200 0.349 0.000 2.049 198 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 198 E C 2.351 179.016 176.600 0.108 0.000 1.007 198 E CA 1.659 58.257 56.400 0.329 0.000 0.809 198 E CB -0.124 29.710 29.700 0.222 0.000 0.749 198 E HN 0.268 nan 8.360 nan 0.000 0.450 199 V N 1.010 120.955 119.914 0.051 0.000 2.287 199 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 199 V C 2.452 178.533 176.094 -0.021 0.000 1.053 199 V CA 2.124 64.427 62.300 0.004 0.000 1.027 199 V CB -0.492 31.325 31.823 -0.010 0.000 0.646 199 V HN 0.240 nan 8.190 nan 0.000 0.447 200 Q N -0.174 119.607 119.800 -0.031 0.000 2.084 200 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 200 Q C 2.071 178.005 176.000 -0.109 0.000 0.978 200 Q CA 1.798 57.567 55.803 -0.057 0.000 0.844 200 Q CB -0.482 28.230 28.738 -0.044 0.000 0.898 200 Q HN 0.596 nan 8.270 nan 0.000 0.426 201 L N -0.010 121.114 121.223 -0.165 0.000 1.989 201 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 201 L C 2.340 179.104 176.870 -0.177 0.000 1.071 201 L CA 2.193 56.852 54.840 -0.301 0.000 0.749 201 L CB -0.858 40.936 42.059 -0.443 0.000 0.890 201 L HN 0.562 nan 8.230 nan 0.000 0.431 202 T N -2.960 111.540 114.554 -0.090 0.000 2.867 202 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 202 T C 1.834 176.501 174.700 -0.055 0.000 1.057 202 T CA 0.882 62.948 62.100 -0.055 0.000 1.136 202 T CB -0.483 68.374 68.868 -0.017 0.000 0.874 202 T HN 0.381 nan 8.240 nan 0.000 0.466 203 A N 1.659 124.447 122.820 -0.054 0.000 1.978 203 A HA 0.254 4.573 4.320 -0.001 0.000 0.220 203 A C 1.516 179.068 177.584 -0.052 0.000 1.170 203 A CA 1.364 53.374 52.037 -0.045 0.000 0.636 203 A CB -0.695 18.281 19.000 -0.040 0.000 0.810 203 A HN 0.526 nan 8.150 nan 0.000 0.448 204 L N -3.633 117.547 121.223 -0.072 0.000 6.079 204 L HA -0.308 4.032 4.340 -0.001 0.000 0.053 204 L C 1.289 178.126 176.870 -0.054 0.000 2.483 204 L CA 2.133 56.929 54.840 -0.073 0.000 1.581 204 L CB -1.496 40.524 42.059 -0.065 0.000 2.843 204 L HN 0.587 nan 8.230 nan 0.000 1.020 205 L N -1.077 120.119 121.223 -0.044 0.000 2.591 205 L HA 0.334 4.673 4.340 -0.001 0.000 0.228 205 L C 0.883 177.738 176.870 -0.026 0.000 1.133 205 L CA 0.560 55.380 54.840 -0.033 0.000 0.880 205 L CB -1.264 40.777 42.059 -0.030 0.000 1.033 205 L HN 0.497 nan 8.230 nan 0.000 0.450 206 Q N 0.473 120.256 119.800 -0.027 0.000 2.312 206 Q HA 0.487 4.827 4.340 -0.001 0.000 0.236 206 Q C -0.308 175.680 176.000 -0.019 0.000 0.965 206 Q CA -0.538 55.252 55.803 -0.022 0.000 0.894 206 Q CB 1.753 30.478 28.738 -0.022 0.000 1.225 206 Q HN 0.269 nan 8.270 nan 0.000 0.478 207 I N 1.891 122.452 120.570 -0.015 0.000 2.517 207 I HA 0.064 4.234 4.170 -0.001 0.000 0.285 207 I C -0.014 176.095 176.117 -0.014 0.000 1.106 207 I CA 0.049 61.342 61.300 -0.012 0.000 1.402 207 I CB 0.224 38.218 38.000 -0.009 0.000 1.399 207 I HN 0.328 nan 8.210 nan 0.000 0.535 208 V N 0.000 119.906 119.914 -0.014 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 208 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556