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 3ks5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTRIASHRG GTLEFGDSTP HGFTATAAXA LEEVEFDLHP TADGAIVVHH DATA SEQUENCE DPTLDATTDX TGAIVDXTLA KVKTATIRYG AGSHPXTLEE LCALYVDSHV DATA SEQUENCE NFRCEIKPGV DGLPYEGFVA LVIAGLERHS XLERTTFSSF LLASXDELWK DATA SEQUENCE ATTRPRLWLV SPSVLQQLGP GAVIETAIAH SIHEIGVHID TADAGLXAQV DATA SEQUENCE QAAGLDFGCW AAHTPSQITK ALDLGVKVFT TDRPTLAIAL RTEHRXE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.936 174.900 0.060 0.000 0.946 0 G CA 0.000 45.130 45.100 0.050 0.000 0.502 3 R N 1.749 122.202 120.500 -0.079 0.000 2.637 3 R HA 0.712 5.052 4.340 -0.000 0.000 0.269 3 R C -0.177 175.903 176.300 -0.366 0.000 1.089 3 R CA -0.536 55.480 56.100 -0.139 0.000 1.177 3 R CB 0.759 31.013 30.300 -0.077 0.000 1.091 3 R HN 0.495 nan 8.270 nan 0.000 0.540 4 I N 0.865 121.233 120.570 -0.337 0.000 2.466 4 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 4 I C -0.665 175.321 176.117 -0.218 0.000 1.026 4 I CA -0.736 60.267 61.300 -0.496 0.000 1.078 4 I CB 2.135 39.937 38.000 -0.330 0.000 1.249 4 I HN 0.610 nan 8.210 nan 0.000 0.429 5 A N 4.039 126.752 122.820 -0.179 0.000 2.318 5 A HA 0.571 4.891 4.320 -0.000 0.000 0.317 5 A C -0.239 177.401 177.584 0.094 0.000 1.159 5 A CA -0.506 51.527 52.037 -0.008 0.000 0.799 5 A CB 1.503 20.507 19.000 0.007 0.000 1.194 5 A HN 0.622 nan 8.150 nan 0.000 0.479 6 S N 2.256 118.048 115.700 0.152 0.000 2.405 6 S HA 0.100 4.570 4.470 -0.000 0.000 0.291 6 S C 0.203 174.963 174.600 0.268 0.000 1.137 6 S CA -0.328 57.999 58.200 0.213 0.000 1.061 6 S CB -0.465 62.867 63.200 0.221 0.000 1.001 6 S HN 0.718 nan 8.310 nan 0.000 0.507 7 H N 5.080 124.251 119.070 0.168 0.000 3.191 7 H HA 0.077 4.633 4.556 -0.000 0.000 0.261 7 H C 0.612 176.013 175.328 0.121 0.000 1.013 7 H CA 0.390 56.536 56.048 0.164 0.000 1.457 7 H CB -0.068 29.821 29.762 0.212 0.000 1.535 7 H HN 0.878 nan 8.280 nan 0.000 0.518 8 R N 2.992 123.484 120.500 -0.013 0.000 3.875 8 R HA -0.223 4.117 4.340 -0.000 0.000 0.321 8 R C 1.053 177.153 176.300 -0.334 0.000 1.196 8 R CA 0.646 56.702 56.100 -0.073 0.000 0.868 8 R CB -1.937 28.201 30.300 -0.271 0.000 1.333 8 R HN 1.034 nan 8.270 nan 0.000 0.522 9 G N -1.543 107.177 108.800 -0.132 0.000 2.175 9 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.244 9 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.244 9 G C 0.583 175.519 174.900 0.060 0.000 0.982 9 G CA 0.258 45.208 45.100 -0.250 0.000 0.641 9 G HN 1.483 nan 8.290 nan 0.000 0.527 10 G N -1.157 107.709 108.800 0.110 0.000 3.030 10 G HA2 0.184 4.143 3.960 -0.000 0.000 0.233 10 G HA3 0.184 4.143 3.960 -0.000 0.000 0.233 10 G C 0.809 175.754 174.900 0.074 0.000 1.091 10 G CA 0.857 46.072 45.100 0.191 0.000 1.113 10 G HN 1.344 nan 8.290 nan 0.000 0.556 11 T N 0.825 115.368 114.554 -0.018 0.000 2.653 11 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 11 T C 2.396 177.040 174.700 -0.093 0.000 1.035 11 T CA 1.620 63.678 62.100 -0.070 0.000 1.154 11 T CB -0.074 68.725 68.868 -0.116 0.000 0.862 11 T HN 0.451 nan 8.240 nan 0.000 0.441 12 L N 0.298 121.443 121.223 -0.130 0.000 2.599 12 L HA 0.101 4.440 4.340 -0.000 0.000 0.230 12 L C 2.291 179.016 176.870 -0.241 0.000 1.141 12 L CA 0.784 55.523 54.840 -0.168 0.000 0.877 12 L CB -0.296 41.671 42.059 -0.153 0.000 1.009 12 L HN 0.388 nan 8.230 nan 0.000 0.447 13 E N -0.844 119.144 120.200 -0.353 0.000 2.256 13 E HA 0.069 4.419 4.350 -0.000 0.000 0.198 13 E C 0.774 176.903 176.600 -0.785 0.000 0.908 13 E CA 0.525 56.494 56.400 -0.719 0.000 0.915 13 E CB 0.335 29.306 29.700 -1.214 0.000 0.890 13 E HN 0.321 nan 8.360 nan 0.000 0.484 14 F N 0.277 120.206 119.950 -0.036 0.000 2.729 14 F HA 0.396 4.923 4.527 -0.000 0.000 0.315 14 F C 0.770 176.570 175.800 -0.001 0.000 1.102 14 F CA 0.118 58.109 58.000 -0.016 0.000 1.204 14 F CB 1.343 40.333 39.000 -0.015 0.000 1.052 14 F HN 0.020 nan 8.300 nan 0.000 0.551 15 G N 0.884 109.741 108.800 0.095 0.000 2.746 15 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.685 15 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.685 15 G C -1.138 173.782 174.900 0.034 0.000 1.350 15 G CA -0.842 44.328 45.100 0.115 0.000 0.837 15 G HN 0.160 nan 8.290 nan 0.000 0.564 16 D N 0.619 121.028 120.400 0.015 0.000 2.352 16 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 16 D C 0.965 177.216 176.300 -0.082 0.000 1.224 16 D CA 0.988 54.948 54.000 -0.067 0.000 0.879 16 D CB -0.078 40.683 40.800 -0.066 0.000 1.057 16 D HN 1.227 nan 8.370 nan 0.000 0.491 17 S N 1.721 117.304 115.700 -0.196 0.000 3.783 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.360 17 S C 0.386 174.931 174.600 -0.091 0.000 1.006 17 S CA 0.852 58.938 58.200 -0.190 0.000 1.115 17 S CB -2.014 61.258 63.200 0.120 0.000 0.893 17 S HN 0.774 nan 8.310 nan 0.000 0.475 18 T N -1.889 112.528 114.554 -0.228 0.000 2.907 18 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 18 T C -1.553 173.121 174.700 -0.044 0.000 1.004 18 T CA -2.257 59.816 62.100 -0.044 0.000 1.063 18 T CB 1.610 70.511 68.868 0.056 0.000 0.992 18 T HN -0.113 nan 8.240 nan 0.000 0.483 19 P HA -0.185 nan 4.420 nan 0.000 0.217 19 P C 1.392 178.579 177.300 -0.188 0.000 1.151 19 P CA 1.363 64.406 63.100 -0.094 0.000 0.849 19 P CB -0.059 31.478 31.700 -0.272 0.000 0.787 20 H N -1.815 117.242 119.070 -0.021 0.000 2.395 20 H HA 0.075 4.630 4.556 -0.000 0.000 0.299 20 H C 2.218 177.354 175.328 -0.320 0.000 1.070 20 H CA 1.689 57.675 56.048 -0.104 0.000 1.356 20 H CB -1.010 28.737 29.762 -0.025 0.000 1.401 20 H HN 0.176 nan 8.280 nan 0.000 0.524 21 G N 0.329 109.008 108.800 -0.201 0.000 2.403 21 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 21 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 21 G C 1.305 176.008 174.900 -0.327 0.000 1.154 21 G CA 0.197 45.028 45.100 -0.449 0.000 0.784 21 G HN 0.162 nan 8.290 nan 0.000 0.538 22 F N 1.707 121.617 119.950 -0.067 0.000 2.113 22 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 22 F C 3.075 178.841 175.800 -0.057 0.000 1.103 22 F CA 1.487 59.514 58.000 0.045 0.000 1.248 22 F CB -1.071 37.977 39.000 0.080 0.000 0.999 22 F HN 0.024 nan 8.300 nan 0.000 0.475 23 T N 0.201 114.767 114.554 0.021 0.000 2.635 23 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 23 T C 2.300 176.897 174.700 -0.172 0.000 1.040 23 T CA 1.671 63.702 62.100 -0.114 0.000 1.156 23 T CB -0.867 67.947 68.868 -0.091 0.000 0.863 23 T HN 0.277 nan 8.240 nan 0.000 0.430 24 A N 1.125 123.778 122.820 -0.279 0.000 1.908 24 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 24 A C 2.578 180.051 177.584 -0.185 0.000 1.181 24 A CA 2.188 54.021 52.037 -0.339 0.000 0.627 24 A CB -1.292 17.204 19.000 -0.840 0.000 0.818 24 A HN 0.484 nan 8.150 nan 0.000 0.445 25 T N 0.132 114.614 114.554 -0.121 0.000 2.777 25 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 25 T C 2.193 176.940 174.700 0.078 0.000 1.040 25 T CA 1.426 63.576 62.100 0.082 0.000 1.141 25 T CB -0.437 68.576 68.868 0.241 0.000 0.868 25 T HN 0.614 nan 8.240 nan 0.000 0.444 26 A N 1.301 124.069 122.820 -0.086 0.000 2.032 26 A HA 0.277 4.597 4.320 -0.000 0.000 0.221 26 A C 1.468 178.940 177.584 -0.188 0.000 1.165 26 A CA 1.411 53.192 52.037 -0.426 0.000 0.645 26 A CB -0.683 17.729 19.000 -0.981 0.000 0.807 26 A HN 0.577 nan 8.150 nan 0.000 0.453 30 L N -3.913 117.434 121.223 0.207 0.000 2.301 30 L HA 1.000 5.339 4.340 -0.000 0.000 0.249 30 L C 0.539 177.467 176.870 0.096 0.000 1.069 30 L CA -0.690 54.217 54.840 0.112 0.000 0.865 30 L CB 0.180 42.280 42.059 0.069 0.000 1.467 30 L HN -0.057 nan 8.230 nan 0.000 0.419 31 E N -0.733 119.493 120.200 0.043 0.000 2.290 31 E HA 0.262 4.611 4.350 -0.000 0.000 0.197 31 E C -0.514 176.098 176.600 0.020 0.000 0.948 31 E CA 0.673 57.095 56.400 0.037 0.000 0.895 31 E CB 0.375 30.089 29.700 0.023 0.000 0.865 31 E HN 0.711 nan 8.360 nan 0.000 0.486 32 E N -0.358 119.858 120.200 0.027 0.000 2.367 32 E HA 0.480 4.829 4.350 -0.000 0.000 0.273 32 E C -1.535 175.124 176.600 0.098 0.000 0.903 32 E CA -0.821 55.611 56.400 0.053 0.000 0.764 32 E CB 3.271 32.987 29.700 0.027 0.000 1.252 32 E HN -0.128 nan 8.360 nan 0.000 0.446 33 V N 1.726 121.712 119.914 0.120 0.000 2.459 33 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 33 V C -0.700 175.518 176.094 0.207 0.000 1.029 33 V CA -0.337 62.066 62.300 0.171 0.000 0.874 33 V CB 1.543 33.422 31.823 0.092 0.000 0.985 33 V HN 0.620 nan 8.190 nan 0.000 0.438 34 E N 6.007 126.349 120.200 0.235 0.000 2.204 34 E HA 0.537 4.886 4.350 -0.000 0.000 0.276 34 E C -1.430 175.345 176.600 0.292 0.000 0.974 34 E CA -0.255 56.232 56.400 0.146 0.000 0.815 34 E CB 1.740 31.546 29.700 0.177 0.000 1.119 34 E HN 0.626 nan 8.360 nan 0.000 0.393 35 F N 0.445 120.393 119.950 -0.004 0.000 2.773 35 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 35 F C -1.196 174.613 175.800 0.015 0.000 1.160 35 F CA -1.130 56.885 58.000 0.026 0.000 0.920 35 F CB 1.046 39.994 39.000 -0.087 0.000 1.323 35 F HN 0.079 nan 8.300 nan 0.000 0.457 36 D N 1.688 122.233 120.400 0.241 0.000 2.433 36 D HA 0.713 5.352 4.640 -0.000 0.000 0.236 36 D C -1.088 175.354 176.300 0.238 0.000 1.026 36 D CA -0.261 53.832 54.000 0.155 0.000 0.884 36 D CB 2.992 43.929 40.800 0.228 0.000 1.384 36 D HN 0.508 nan 8.370 nan 0.000 0.477 37 L N 1.061 122.351 121.223 0.112 0.000 2.388 37 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 37 L C -0.532 176.293 176.870 -0.075 0.000 0.998 37 L CA -0.785 54.175 54.840 0.201 0.000 0.817 37 L CB 2.543 44.788 42.059 0.310 0.000 1.338 37 L HN 0.280 nan 8.230 nan 0.000 0.414 38 H N 0.926 120.115 119.070 0.199 0.000 2.930 38 H HA 0.418 4.973 4.556 -0.000 0.000 0.371 38 H C -2.675 172.431 175.328 -0.371 0.000 1.169 38 H CA -1.590 54.285 56.048 -0.289 0.000 1.157 38 H CB 2.789 32.465 29.762 -0.144 0.000 1.789 38 H HN 0.284 nan 8.280 nan 0.000 0.547 39 P HA 0.083 nan 4.420 nan 0.000 0.282 39 P C 0.023 177.181 177.300 -0.237 0.000 1.259 39 P CA -0.355 62.527 63.100 -0.363 0.000 0.826 39 P CB 1.420 32.787 31.700 -0.555 0.000 1.064 40 T N -2.586 111.913 114.554 -0.091 0.000 2.927 40 T HA 0.496 4.846 4.350 -0.000 0.000 0.281 40 T C 1.420 176.086 174.700 -0.057 0.000 0.998 40 T CA -0.312 61.747 62.100 -0.069 0.000 1.019 40 T CB 0.707 69.556 68.868 -0.032 0.000 1.061 40 T HN 0.335 nan 8.240 nan 0.000 0.518 41 A N 0.883 123.677 122.820 -0.043 0.000 2.131 41 A HA 0.010 4.329 4.320 -0.000 0.000 0.220 41 A C 1.282 178.859 177.584 -0.012 0.000 1.158 41 A CA 1.414 53.435 52.037 -0.026 0.000 0.665 41 A CB -0.817 18.172 19.000 -0.019 0.000 0.795 41 A HN 0.937 nan 8.150 nan 0.000 0.460 42 D N -2.973 117.422 120.400 -0.008 0.000 2.772 42 D HA 0.369 5.009 4.640 -0.000 0.000 0.272 42 D C 0.825 177.132 176.300 0.011 0.000 1.314 42 D CA 0.146 54.147 54.000 0.001 0.000 0.835 42 D CB -0.661 40.138 40.800 -0.001 0.000 1.080 42 D HN 0.608 nan 8.370 nan 0.000 0.482 43 G N -0.567 108.243 108.800 0.018 0.000 2.148 43 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.254 43 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.254 43 G C 0.458 175.390 174.900 0.053 0.000 0.981 43 G CA 0.041 45.164 45.100 0.039 0.000 0.670 43 G HN 0.872 nan 8.290 nan 0.000 0.528 44 A N -0.561 122.285 122.820 0.045 0.000 2.279 44 A HA 0.843 5.162 4.320 -0.000 0.000 0.303 44 A C 0.136 177.776 177.584 0.095 0.000 1.108 44 A CA -0.408 51.662 52.037 0.056 0.000 0.830 44 A CB 0.753 19.771 19.000 0.031 0.000 1.106 44 A HN 0.782 nan 8.150 nan 0.000 0.493 45 I N 1.864 122.501 120.570 0.113 0.000 2.411 45 I HA 0.379 4.548 4.170 -0.000 0.000 0.284 45 I C -0.338 175.855 176.117 0.127 0.000 1.012 45 I CA -0.770 60.635 61.300 0.175 0.000 1.119 45 I CB 1.702 39.803 38.000 0.169 0.000 1.261 45 I HN 0.507 nan 8.210 nan 0.000 0.448 46 V N 4.673 124.673 119.914 0.143 0.000 2.547 46 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 46 V C -0.133 176.081 176.094 0.200 0.000 1.040 46 V CA -0.662 61.713 62.300 0.125 0.000 0.913 46 V CB 1.787 33.660 31.823 0.083 0.000 0.992 46 V HN 0.360 nan 8.190 nan 0.000 0.449 47 V N 4.799 124.816 119.914 0.170 0.000 2.368 47 V HA 0.565 4.685 4.120 -0.000 0.000 0.266 47 V C -0.234 176.083 176.094 0.371 0.000 1.045 47 V CA 0.197 62.631 62.300 0.224 0.000 0.899 47 V CB -0.271 31.574 31.823 0.037 0.000 1.006 47 V HN 1.156 nan 8.190 nan 0.000 0.470 48 H N 1.687 120.937 119.070 0.300 0.000 3.121 48 H HA 0.284 4.840 4.556 -0.000 0.000 0.337 48 H C 0.394 175.930 175.328 0.348 0.000 1.198 48 H CA -0.508 55.697 56.048 0.262 0.000 1.274 48 H CB 1.365 31.216 29.762 0.149 0.000 1.954 48 H HN 0.596 nan 8.280 nan 0.000 0.531 49 H N 2.439 121.470 119.070 -0.065 0.000 2.256 49 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 49 H C -0.368 175.074 175.328 0.190 0.000 1.062 49 H CA 1.348 57.443 56.048 0.078 0.000 1.283 49 H CB 0.390 30.126 29.762 -0.044 0.000 1.379 49 H HN 0.609 nan 8.280 nan 0.000 0.493 50 D N 1.047 121.374 120.400 -0.123 0.000 2.357 50 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 50 D C -1.360 174.776 176.300 -0.273 0.000 1.153 50 D CA -1.581 52.329 54.000 -0.151 0.000 0.918 50 D CB 0.821 41.628 40.800 0.013 0.000 1.181 50 D HN 0.293 nan 8.370 nan 0.000 0.435 51 P HA -0.045 nan 4.420 nan 0.000 0.233 51 P C 0.232 177.405 177.300 -0.213 0.000 1.167 51 P CA 0.703 63.552 63.100 -0.418 0.000 0.770 51 P CB 0.159 31.842 31.700 -0.029 0.000 0.837 52 T N -3.500 110.998 114.554 -0.094 0.000 2.940 52 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 52 T C 0.973 175.687 174.700 0.023 0.000 1.033 52 T CA -0.830 61.243 62.100 -0.044 0.000 1.033 52 T CB 1.328 70.187 68.868 -0.015 0.000 1.079 52 T HN -0.189 nan 8.240 nan 0.000 0.496 53 L N 0.552 121.757 121.223 -0.031 0.000 2.492 53 L HA 0.107 4.446 4.340 -0.000 0.000 0.223 53 L C 1.574 178.493 176.870 0.083 0.000 1.132 53 L CA 0.374 55.208 54.840 -0.010 0.000 0.850 53 L CB -0.496 41.487 42.059 -0.126 0.000 0.966 53 L HN 0.687 nan 8.230 nan 0.000 0.454 54 D N 1.177 121.609 120.400 0.053 0.000 2.116 54 D HA -0.220 4.419 4.640 -0.000 0.000 0.193 54 D C 2.257 178.586 176.300 0.048 0.000 0.998 54 D CA 1.620 55.642 54.000 0.037 0.000 0.836 54 D CB -0.043 40.771 40.800 0.023 0.000 0.951 54 D HN 0.302 nan 8.370 nan 0.000 0.449 55 A N -0.091 122.771 122.820 0.071 0.000 1.968 55 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 55 A C 2.100 179.707 177.584 0.038 0.000 1.169 55 A CA 2.019 54.088 52.037 0.053 0.000 0.638 55 A CB -0.474 18.564 19.000 0.064 0.000 0.812 55 A HN 0.380 nan 8.150 nan 0.000 0.446 56 T N -3.885 110.706 114.554 0.062 0.000 3.040 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.266 56 T C 0.517 175.233 174.700 0.027 0.000 1.005 56 T CA 0.706 62.823 62.100 0.028 0.000 0.906 56 T CB -0.331 68.543 68.868 0.010 0.000 1.082 56 T HN 0.590 nan 8.240 nan 0.000 0.531 57 T N -0.158 114.423 114.554 0.044 0.000 2.831 57 T HA 0.609 4.958 4.350 -0.000 0.000 0.287 57 T C -1.131 173.556 174.700 -0.022 0.000 1.070 57 T CA -0.686 61.419 62.100 0.009 0.000 1.010 57 T CB 2.051 70.939 68.868 0.034 0.000 1.264 57 T HN 0.200 nan 8.240 nan 0.000 0.532 61 G N 0.852 109.640 108.800 -0.021 0.000 2.459 61 G HA2 0.514 4.474 3.960 -0.000 0.000 0.685 61 G HA3 0.514 4.474 3.960 -0.000 0.000 0.685 61 G C -0.384 174.493 174.900 -0.038 0.000 1.303 61 G CA -0.149 44.936 45.100 -0.026 0.000 0.907 61 G HN 1.560 nan 8.290 nan 0.000 0.632 62 A N 0.137 122.938 122.820 -0.031 0.000 2.362 62 A HA 0.677 4.997 4.320 -0.000 0.000 0.276 62 A C 1.659 179.213 177.584 -0.050 0.000 1.153 62 A CA 0.079 52.096 52.037 -0.033 0.000 0.813 62 A CB 0.090 19.087 19.000 -0.005 0.000 1.081 62 A HN 1.099 nan 8.150 nan 0.000 0.507 63 I N 2.914 123.434 120.570 -0.083 0.000 2.208 63 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 63 I C 2.234 178.303 176.117 -0.078 0.000 1.097 63 I CA 1.375 62.614 61.300 -0.102 0.000 1.363 63 I CB -0.186 37.730 38.000 -0.141 0.000 1.051 63 I HN 0.556 nan 8.210 nan 0.000 0.413 64 V N 0.475 120.351 119.914 -0.064 0.000 2.759 64 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 64 V C 0.978 177.053 176.094 -0.032 0.000 1.080 64 V CA 1.450 63.708 62.300 -0.071 0.000 1.101 64 V CB -0.536 31.273 31.823 -0.024 0.000 0.698 64 V HN 0.319 nan 8.190 nan 0.000 0.477 68 L N 1.587 122.799 121.223 -0.019 0.000 2.201 68 L HA 0.333 4.673 4.340 -0.000 0.000 0.212 68 L C 2.686 179.540 176.870 -0.026 0.000 1.105 68 L CA 2.602 57.430 54.840 -0.020 0.000 0.775 68 L CB -1.390 40.662 42.059 -0.011 0.000 0.913 68 L HN 0.959 nan 8.230 nan 0.000 0.440 69 A N -0.253 122.552 122.820 -0.025 0.000 1.841 69 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 69 A C 2.463 180.030 177.584 -0.029 0.000 1.199 69 A CA 2.079 54.097 52.037 -0.030 0.000 0.621 69 A CB -0.741 18.244 19.000 -0.024 0.000 0.835 69 A HN 0.459 nan 8.150 nan 0.000 0.445 70 K N -0.440 119.947 120.400 -0.023 0.000 2.074 70 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 70 K C 1.845 178.434 176.600 -0.019 0.000 1.048 70 K CA 1.749 58.024 56.287 -0.019 0.000 0.926 70 K CB -0.332 32.156 32.500 -0.021 0.000 0.713 70 K HN 0.244 nan 8.250 nan 0.000 0.444 71 V N 1.767 121.663 119.914 -0.030 0.000 2.392 71 V HA -0.227 3.892 4.120 -0.000 0.000 0.249 71 V C 2.200 178.293 176.094 -0.001 0.000 1.059 71 V CA 1.612 63.890 62.300 -0.038 0.000 1.051 71 V CB -0.346 31.444 31.823 -0.056 0.000 0.658 71 V HN 0.287 nan 8.190 nan 0.000 0.455 72 K N 0.395 120.789 120.400 -0.009 0.000 2.288 72 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 72 K C 2.260 178.869 176.600 0.014 0.000 1.048 72 K CA 1.502 57.775 56.287 -0.023 0.000 0.956 72 K CB -0.556 31.881 32.500 -0.105 0.000 0.746 72 K HN 0.735 nan 8.250 nan 0.000 0.461 73 T N -1.020 113.556 114.554 0.037 0.000 2.962 73 T HA 0.064 4.413 4.350 -0.000 0.000 0.270 73 T C 0.995 175.804 174.700 0.181 0.000 1.088 73 T CA 0.373 62.530 62.100 0.096 0.000 1.127 73 T CB -0.084 68.807 68.868 0.039 0.000 0.883 73 T HN 0.084 nan 8.240 nan 0.000 0.493 74 A N 1.291 124.196 122.820 0.141 0.000 2.425 74 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 74 A C 0.343 177.950 177.584 0.038 0.000 1.084 74 A CA -0.307 51.772 52.037 0.069 0.000 0.781 74 A CB 0.146 19.152 19.000 0.010 0.000 1.019 74 A HN 0.408 nan 8.150 nan 0.000 0.490 75 T N 2.689 117.201 114.554 -0.069 0.000 2.797 75 T HA 0.501 4.850 4.350 -0.000 0.000 0.279 75 T C -0.022 174.616 174.700 -0.102 0.000 0.991 75 T CA -0.063 61.925 62.100 -0.187 0.000 0.979 75 T CB 0.698 69.458 68.868 -0.181 0.000 0.943 75 T HN 0.442 nan 8.240 nan 0.000 0.444 76 I N 3.052 123.568 120.570 -0.089 0.000 2.395 76 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 76 I C 0.897 176.960 176.117 -0.090 0.000 1.023 76 I CA -0.722 60.557 61.300 -0.035 0.000 1.350 76 I CB 0.733 38.748 38.000 0.026 0.000 1.409 76 I HN 0.375 nan 8.210 nan 0.000 0.507 77 R N 5.517 125.918 120.500 -0.165 0.000 2.522 77 R HA 0.025 4.365 4.340 -0.000 0.000 0.284 77 R C -0.551 175.520 176.300 -0.383 0.000 1.032 77 R CA 0.143 55.991 56.100 -0.420 0.000 1.049 77 R CB -0.068 29.867 30.300 -0.608 0.000 0.956 77 R HN 0.585 nan 8.270 nan 0.000 0.422 78 Y N -1.042 119.259 120.300 0.002 0.000 4.668 78 Y HA -0.218 4.332 4.550 -0.000 0.000 0.234 78 Y C 1.162 177.077 175.900 0.025 0.000 1.056 78 Y CA 0.886 58.987 58.100 0.003 0.000 2.025 78 Y CB -1.936 36.520 38.460 -0.007 0.000 1.613 78 Y HN 0.918 nan 8.280 nan 0.000 0.653 79 G N -0.529 108.335 108.800 0.107 0.000 3.805 79 G HA2 0.520 4.479 3.960 -0.000 0.000 0.290 79 G HA3 0.520 4.479 3.960 -0.000 0.000 0.290 79 G C 0.815 175.796 174.900 0.135 0.000 1.077 79 G CA 0.172 45.361 45.100 0.147 0.000 0.852 79 G HN 1.322 nan 8.290 nan 0.000 0.531 80 A N -0.592 122.265 122.820 0.062 0.000 2.511 80 A HA 0.183 4.503 4.320 -0.000 0.000 0.297 80 A C 1.999 179.613 177.584 0.050 0.000 1.476 80 A CA 1.716 53.768 52.037 0.026 0.000 0.757 80 A CB -1.416 17.550 19.000 -0.056 0.000 1.072 80 A HN 2.311 nan 8.150 nan 0.000 0.413 81 G N -2.135 106.668 108.800 0.005 0.000 2.217 81 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.246 81 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.246 81 G C 0.583 175.402 174.900 -0.135 0.000 0.990 81 G CA 0.626 45.699 45.100 -0.046 0.000 0.627 81 G HN 1.923 nan 8.290 nan 0.000 0.522 82 S N 1.548 117.234 115.700 -0.024 0.000 2.559 82 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 82 S C 0.387 174.850 174.600 -0.228 0.000 1.336 82 S CA 0.105 58.282 58.200 -0.038 0.000 1.037 82 S CB 0.239 63.463 63.200 0.040 0.000 0.853 82 S HN 0.477 nan 8.310 nan 0.000 0.523 83 H N 1.232 120.318 119.070 0.027 0.000 2.616 83 H HA 0.393 4.949 4.556 -0.000 0.000 0.353 83 H C -2.213 173.138 175.328 0.039 0.000 1.170 83 H CA -1.951 54.111 56.048 0.024 0.000 1.212 83 H CB 0.512 30.279 29.762 0.008 0.000 1.653 83 H HN 0.378 nan 8.280 nan 0.000 0.537 87 L N 1.154 122.351 121.223 -0.044 0.000 2.056 87 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 87 L C 2.595 179.402 176.870 -0.104 0.000 1.078 87 L CA 2.544 57.339 54.840 -0.075 0.000 0.749 87 L CB -0.933 41.147 42.059 0.034 0.000 0.901 87 L HN 0.963 nan 8.230 nan 0.000 0.433 88 E N -0.361 119.750 120.200 -0.149 0.000 2.049 88 E HA -0.309 4.041 4.350 -0.000 0.000 0.198 88 E C 1.983 178.410 176.600 -0.288 0.000 1.007 88 E CA 2.012 58.141 56.400 -0.451 0.000 0.809 88 E CB -0.160 29.271 29.700 -0.448 0.000 0.749 88 E HN 0.671 nan 8.360 nan 0.000 0.450 89 E N 0.085 120.181 120.200 -0.173 0.000 2.077 89 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 89 E C 2.156 178.691 176.600 -0.108 0.000 0.989 89 E CA 1.092 57.419 56.400 -0.121 0.000 0.800 89 E CB -0.168 29.482 29.700 -0.083 0.000 0.746 89 E HN 0.231 nan 8.360 nan 0.000 0.452 90 L N 0.829 121.957 121.223 -0.159 0.000 2.046 90 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 90 L C 2.137 179.021 176.870 0.025 0.000 1.077 90 L CA 1.666 56.378 54.840 -0.213 0.000 0.747 90 L CB -0.619 41.082 42.059 -0.597 0.000 0.896 90 L HN 0.205 nan 8.230 nan 0.000 0.432 91 C N -0.279 119.051 119.300 0.050 0.000 2.413 91 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 91 C C 3.016 178.046 174.990 0.067 0.000 1.248 91 C CA 0.717 59.825 59.018 0.149 0.000 1.742 91 C CB -1.692 26.096 27.740 0.080 0.000 2.017 91 C HN 0.745 nan 8.230 nan 0.000 0.481 92 A N 0.539 123.350 122.820 -0.015 0.000 1.917 92 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 92 A C 2.041 179.612 177.584 -0.020 0.000 1.182 92 A CA 1.786 53.805 52.037 -0.030 0.000 0.633 92 A CB -0.680 18.285 19.000 -0.058 0.000 0.819 92 A HN 0.667 nan 8.150 nan 0.000 0.448 93 L N -2.911 118.310 121.223 -0.004 0.000 2.275 93 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 93 L C 2.005 178.734 176.870 -0.235 0.000 1.119 93 L CA 1.020 55.797 54.840 -0.106 0.000 0.790 93 L CB -0.370 41.619 42.059 -0.118 0.000 0.919 93 L HN 0.490 nan 8.230 nan 0.000 0.443 94 Y N -1.555 118.725 120.300 -0.034 0.000 2.442 94 Y HA 0.016 4.566 4.550 -0.001 0.000 0.250 94 Y C 2.263 178.093 175.900 -0.117 0.000 1.113 94 Y CA 0.222 58.284 58.100 -0.064 0.000 1.273 94 Y CB 0.024 38.463 38.460 -0.035 0.000 1.138 94 Y HN -0.044 nan 8.280 nan 0.000 0.522 95 V N -1.691 118.225 119.914 0.003 0.000 2.324 95 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 95 V C 1.210 177.287 176.094 -0.027 0.000 1.060 95 V CA 2.430 64.712 62.300 -0.031 0.000 1.042 95 V CB -0.306 31.505 31.823 -0.021 0.000 0.650 95 V HN 0.247 nan 8.190 nan 0.000 0.450 96 D N 0.434 120.815 120.400 -0.032 0.000 2.328 96 D HA 0.204 4.844 4.640 -0.000 0.000 0.221 96 D C 0.957 177.250 176.300 -0.011 0.000 1.072 96 D CA 0.624 54.610 54.000 -0.022 0.000 0.850 96 D CB 0.700 41.485 40.800 -0.026 0.000 0.922 96 D HN 0.568 nan 8.370 nan 0.000 0.516 97 S N 0.151 115.839 115.700 -0.021 0.000 2.654 97 S HA 0.093 4.563 4.470 -0.000 0.000 0.283 97 S C 1.232 175.872 174.600 0.065 0.000 1.180 97 S CA -0.623 57.578 58.200 0.002 0.000 1.021 97 S CB 0.902 64.028 63.200 -0.123 0.000 1.018 97 S HN 0.286 nan 8.310 nan 0.000 0.532 98 H N 1.933 121.017 119.070 0.023 0.000 2.551 98 H HA 0.242 4.797 4.556 -0.000 0.000 0.266 98 H C 0.128 175.499 175.328 0.072 0.000 0.977 98 H CA 0.080 56.149 56.048 0.035 0.000 1.163 98 H CB -0.755 29.023 29.762 0.026 0.000 1.381 98 H HN 0.216 nan 8.280 nan 0.000 0.581 99 V N 3.082 122.788 119.914 -0.345 0.000 2.498 99 V HA 0.089 4.209 4.120 -0.000 0.000 0.279 99 V C 0.195 176.319 176.094 0.049 0.000 1.048 99 V CA -0.692 61.523 62.300 -0.143 0.000 0.967 99 V CB 1.258 33.070 31.823 -0.019 0.000 0.988 99 V HN 0.337 nan 8.190 nan 0.000 0.473 100 N N 2.350 121.059 118.700 0.016 0.000 2.476 100 N HA 0.515 5.255 4.740 -0.000 0.000 0.276 100 N C -0.689 174.893 175.510 0.120 0.000 1.204 100 N CA -0.543 52.498 53.050 -0.016 0.000 0.974 100 N CB 0.813 39.288 38.487 -0.020 0.000 1.204 100 N HN 0.356 nan 8.380 nan 0.000 0.543 101 F N 0.462 120.353 119.950 -0.098 0.000 2.384 101 F HA 0.353 4.880 4.527 -0.000 0.000 0.338 101 F C 1.123 176.824 175.800 -0.164 0.000 1.103 101 F CA -0.666 57.297 58.000 -0.061 0.000 1.157 101 F CB 0.314 39.319 39.000 0.008 0.000 1.167 101 F HN 0.186 nan 8.300 nan 0.000 0.529 102 R N 3.125 123.584 120.500 -0.068 0.000 2.407 102 R HA 0.461 4.800 4.340 -0.000 0.000 0.298 102 R C -1.447 174.466 176.300 -0.645 0.000 1.166 102 R CA -0.249 55.694 56.100 -0.261 0.000 1.006 102 R CB 0.823 31.043 30.300 -0.133 0.000 1.145 102 R HN 0.783 nan 8.270 nan 0.000 0.538 103 C N 3.349 122.192 119.300 -0.762 0.000 2.350 103 C HA 0.420 4.879 4.460 -0.000 0.000 0.348 103 C C 0.007 174.716 174.990 -0.469 0.000 1.260 103 C CA -0.281 58.132 59.018 -1.008 0.000 1.966 103 C CB 0.917 28.207 27.740 -0.750 0.000 2.380 103 C HN 0.933 nan 8.230 nan 0.000 0.535 104 E N 4.766 124.749 120.200 -0.363 0.000 2.158 104 E HA 0.434 4.783 4.350 -0.000 0.000 0.271 104 E C -0.828 175.769 176.600 -0.005 0.000 0.911 104 E CA -0.614 55.717 56.400 -0.115 0.000 0.767 104 E CB 0.868 30.533 29.700 -0.059 0.000 1.120 104 E HN 0.649 nan 8.360 nan 0.000 0.405 105 I N 5.114 125.727 120.570 0.072 0.000 2.281 105 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 105 I C 0.197 176.385 176.117 0.119 0.000 1.085 105 I CA -0.325 61.064 61.300 0.149 0.000 1.257 105 I CB 0.075 38.176 38.000 0.168 0.000 1.430 105 I HN 0.324 nan 8.210 nan 0.000 0.489 106 K N 7.990 128.438 120.400 0.079 0.000 2.110 106 K HA 0.561 4.880 4.320 -0.000 0.000 0.263 106 K C -2.265 174.322 176.600 -0.021 0.000 0.975 106 K CA -1.534 54.773 56.287 0.032 0.000 0.895 106 K CB 1.814 34.307 32.500 -0.012 0.000 1.060 106 K HN 0.249 nan 8.250 nan 0.000 0.448 107 P HA 0.157 nan 4.420 nan 0.000 0.279 107 P C 0.173 177.198 177.300 -0.458 0.000 1.276 107 P CA -0.404 62.494 63.100 -0.337 0.000 0.801 107 P CB 0.510 32.097 31.700 -0.187 0.000 1.127 108 G N -0.748 107.608 108.800 -0.741 0.000 2.516 108 G HA2 0.207 4.166 3.960 -0.000 0.000 0.276 108 G HA3 0.207 4.166 3.960 -0.000 0.000 0.276 108 G C 1.163 175.979 174.900 -0.140 0.000 1.390 108 G CA -0.507 44.344 45.100 -0.415 0.000 1.050 108 G HN 0.254 nan 8.290 nan 0.000 0.519 109 V N 1.100 120.982 119.914 -0.054 0.000 2.407 109 V HA -0.141 3.978 4.120 -0.000 0.000 0.248 109 V C 2.485 178.551 176.094 -0.047 0.000 1.055 109 V CA 2.423 64.701 62.300 -0.036 0.000 1.049 109 V CB -0.601 31.213 31.823 -0.014 0.000 0.662 109 V HN 0.859 nan 8.190 nan 0.000 0.455 110 D N 0.219 120.585 120.400 -0.056 0.000 2.378 110 D HA 0.088 4.727 4.640 -0.000 0.000 0.227 110 D C 1.592 177.853 176.300 -0.065 0.000 1.012 110 D CA 0.856 54.825 54.000 -0.052 0.000 0.905 110 D CB -0.429 40.345 40.800 -0.044 0.000 0.895 110 D HN 0.479 nan 8.370 nan 0.000 0.532 111 G N -0.212 108.535 108.800 -0.088 0.000 2.168 111 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.263 111 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.263 111 G C 0.037 174.880 174.900 -0.095 0.000 0.977 111 G CA 0.535 45.583 45.100 -0.086 0.000 0.659 111 G HN 0.448 nan 8.290 nan 0.000 0.533 112 L N 1.470 122.619 121.223 -0.123 0.000 2.334 112 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 112 L C -1.604 175.152 176.870 -0.191 0.000 1.036 112 L CA -2.486 52.287 54.840 -0.112 0.000 0.807 112 L CB 1.619 43.631 42.059 -0.078 0.000 1.231 112 L HN -0.097 nan 8.230 nan 0.000 0.438 113 P HA 0.035 nan 4.420 nan 0.000 0.272 113 P C -1.282 175.939 177.300 -0.132 0.000 1.223 113 P CA -0.204 62.809 63.100 -0.146 0.000 0.784 113 P CB 0.291 31.982 31.700 -0.016 0.000 0.923 114 Y N -0.274 120.031 120.300 0.008 0.000 2.465 114 Y HA 0.091 4.640 4.550 -0.000 0.000 0.331 114 Y C 1.547 177.487 175.900 0.068 0.000 1.102 114 Y CA 0.244 58.333 58.100 -0.018 0.000 1.358 114 Y CB -0.080 38.266 38.460 -0.190 0.000 1.213 114 Y HN 0.406 nan 8.280 nan 0.000 0.525 115 E N 1.949 122.267 120.200 0.196 0.000 2.316 115 E HA 0.306 4.655 4.350 -0.000 0.000 0.275 115 E C 0.945 177.645 176.600 0.166 0.000 1.029 115 E CA 0.635 57.120 56.400 0.142 0.000 0.871 115 E CB 0.222 29.977 29.700 0.092 0.000 1.022 115 E HN 0.952 nan 8.360 nan 0.000 0.418 116 G N 4.037 112.925 108.800 0.146 0.000 2.155 116 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 116 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 116 G C 0.249 175.258 174.900 0.182 0.000 0.983 116 G CA 0.422 45.598 45.100 0.128 0.000 0.676 116 G HN 0.629 nan 8.290 nan 0.000 0.528 117 F N 0.565 120.548 119.950 0.055 0.000 2.262 117 F HA 0.273 4.800 4.527 -0.000 0.000 0.292 117 F C 2.453 178.273 175.800 0.035 0.000 1.081 117 F CA 1.487 59.515 58.000 0.047 0.000 1.355 117 F CB -0.223 38.835 39.000 0.097 0.000 1.069 117 F HN 0.039 nan 8.300 nan 0.000 0.506 118 V N 0.800 120.720 119.914 0.009 0.000 2.380 118 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 118 V C 2.710 178.699 176.094 -0.176 0.000 1.063 118 V CA 1.932 64.154 62.300 -0.130 0.000 1.055 118 V CB -1.573 30.204 31.823 -0.075 0.000 0.657 118 V HN 0.452 nan 8.190 nan 0.000 0.455 119 A N -0.558 122.201 122.820 -0.101 0.000 1.858 119 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 119 A C 2.143 179.664 177.584 -0.105 0.000 1.190 119 A CA 1.947 53.930 52.037 -0.090 0.000 0.617 119 A CB -0.645 18.330 19.000 -0.043 0.000 0.827 119 A HN 0.414 nan 8.150 nan 0.000 0.443 120 L N -0.193 120.965 121.223 -0.109 0.000 2.042 120 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 120 L C 2.547 179.304 176.870 -0.189 0.000 1.076 120 L CA 1.651 56.422 54.840 -0.115 0.000 0.749 120 L CB -0.421 41.608 42.059 -0.049 0.000 0.893 120 L HN 0.216 nan 8.230 nan 0.000 0.432 121 V N -0.697 119.004 119.914 -0.355 0.000 2.358 121 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 121 V C 2.351 178.425 176.094 -0.035 0.000 1.047 121 V CA 1.959 64.106 62.300 -0.255 0.000 1.035 121 V CB -0.416 31.205 31.823 -0.336 0.000 0.658 121 V HN 0.350 nan 8.190 nan 0.000 0.452 122 I N 0.360 120.899 120.570 -0.051 0.000 2.226 122 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 122 I C 2.675 178.793 176.117 0.002 0.000 1.100 122 I CA 1.456 62.764 61.300 0.012 0.000 1.374 122 I CB -0.597 37.350 38.000 -0.088 0.000 1.057 122 I HN 0.289 nan 8.210 nan 0.000 0.413 123 A N 1.047 123.843 122.820 -0.041 0.000 1.841 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 123 A C 2.469 180.014 177.584 -0.064 0.000 1.199 123 A CA 2.162 54.169 52.037 -0.050 0.000 0.621 123 A CB -1.668 17.300 19.000 -0.054 0.000 0.835 123 A HN 0.447 nan 8.150 nan 0.000 0.445 124 G N -0.194 108.578 108.800 -0.047 0.000 2.599 124 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 124 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 124 G C 1.577 176.481 174.900 0.006 0.000 1.193 124 G CA 1.358 46.443 45.100 -0.026 0.000 0.778 124 G HN 0.447 nan 8.290 nan 0.000 0.589 125 L N -0.059 121.216 121.223 0.087 0.000 2.079 125 L HA -0.072 4.267 4.340 -0.000 0.000 0.210 125 L C 2.908 179.810 176.870 0.054 0.000 1.081 125 L CA 1.337 56.257 54.840 0.133 0.000 0.752 125 L CB -0.273 41.899 42.059 0.187 0.000 0.896 125 L HN 0.226 nan 8.230 nan 0.000 0.433 126 E N 0.513 120.719 120.200 0.010 0.000 2.047 126 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 126 E C 2.276 178.828 176.600 -0.081 0.000 0.987 126 E CA 1.079 57.466 56.400 -0.022 0.000 0.799 126 E CB -0.051 29.636 29.700 -0.022 0.000 0.752 126 E HN 0.313 nan 8.360 nan 0.000 0.449 127 R N -0.318 120.076 120.500 -0.176 0.000 2.139 127 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 127 R C 1.004 177.072 176.300 -0.387 0.000 1.145 127 R CA 1.403 57.309 56.100 -0.324 0.000 0.976 127 R CB -0.100 29.907 30.300 -0.488 0.000 0.866 127 R HN 0.257 nan 8.270 nan 0.000 0.449 128 H N -0.546 118.529 119.070 0.009 0.000 2.486 128 H HA 0.302 4.858 4.556 -0.000 0.000 0.284 128 H C 0.105 175.425 175.328 -0.014 0.000 1.103 128 H CA 0.299 56.349 56.048 0.003 0.000 1.089 128 H CB 0.432 30.205 29.762 0.017 0.000 1.603 128 H HN 0.087 nan 8.280 nan 0.000 0.557 132 E N 1.102 121.301 120.200 -0.000 0.000 2.516 132 E HA 0.055 4.404 4.350 -0.000 0.000 0.199 132 E C 0.826 177.407 176.600 -0.032 0.000 1.069 132 E CA 0.461 56.859 56.400 -0.004 0.000 0.876 132 E CB -0.071 29.625 29.700 -0.007 0.000 0.843 132 E HN 0.521 nan 8.360 nan 0.000 0.530 133 R N -0.237 120.216 120.500 -0.078 0.000 2.577 133 R HA 0.183 4.523 4.340 -0.000 0.000 0.344 133 R C -0.095 176.142 176.300 -0.106 0.000 1.037 133 R CA 0.028 56.063 56.100 -0.109 0.000 1.102 133 R CB 0.854 31.042 30.300 -0.188 0.000 1.313 133 R HN -0.138 nan 8.270 nan 0.000 0.561 134 T N 0.525 115.021 114.554 -0.097 0.000 2.794 134 T HA 0.277 4.626 4.350 -0.000 0.000 0.280 134 T C -0.072 174.486 174.700 -0.236 0.000 0.987 134 T CA -0.160 61.828 62.100 -0.187 0.000 0.993 134 T CB 2.254 70.897 68.868 -0.375 0.000 0.939 134 T HN -0.158 nan 8.240 nan 0.000 0.449 135 T N 3.374 117.785 114.554 -0.240 0.000 2.829 135 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 135 T C -0.633 173.880 174.700 -0.311 0.000 0.990 135 T CA -0.303 61.707 62.100 -0.150 0.000 1.028 135 T CB 0.153 68.984 68.868 -0.063 0.000 0.951 135 T HN 0.311 nan 8.240 nan 0.000 0.460 136 F N 2.186 122.123 119.950 -0.022 0.000 2.422 136 F HA 0.603 5.129 4.527 -0.000 0.000 0.333 136 F C 0.891 176.660 175.800 -0.053 0.000 1.095 136 F CA -0.620 57.350 58.000 -0.051 0.000 1.038 136 F CB 1.670 40.655 39.000 -0.026 0.000 1.156 136 F HN 0.529 nan 8.300 nan 0.000 0.483 137 S N 1.102 116.860 115.700 0.097 0.000 2.569 137 S HA 0.865 5.335 4.470 -0.000 0.000 0.280 137 S C -0.897 173.703 174.600 0.001 0.000 1.111 137 S CA -0.706 57.494 58.200 0.000 0.000 0.887 137 S CB 1.997 65.129 63.200 -0.112 0.000 1.095 137 S HN 0.681 nan 8.310 nan 0.000 0.476 138 S N -0.123 115.563 115.700 -0.024 0.000 2.565 138 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 138 S C -0.857 173.751 174.600 0.014 0.000 1.144 138 S CA -0.678 57.535 58.200 0.023 0.000 0.849 138 S CB 0.587 63.843 63.200 0.093 0.000 1.103 138 S HN 0.626 nan 8.310 nan 0.000 0.455 139 F N 1.336 121.326 119.950 0.067 0.000 2.512 139 F HA 0.338 4.865 4.527 -0.001 0.000 0.296 139 F C 0.541 176.513 175.800 0.286 0.000 1.110 139 F CA 0.413 58.479 58.000 0.111 0.000 1.446 139 F CB 0.239 39.233 39.000 -0.010 0.000 1.092 139 F HN 0.263 nan 8.300 nan 0.000 0.554 140 L N 0.317 121.729 121.223 0.314 0.000 2.264 140 L HA 0.184 4.524 4.340 -0.000 0.000 0.289 140 L C 1.032 177.912 176.870 0.017 0.000 1.044 140 L CA 0.055 55.000 54.840 0.175 0.000 0.807 140 L CB 0.975 43.090 42.059 0.093 0.000 1.192 140 L HN 0.051 nan 8.230 nan 0.000 0.425 141 L N 2.551 123.692 121.223 -0.137 0.000 2.127 141 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 141 L C 2.361 179.097 176.870 -0.223 0.000 1.089 141 L CA 1.340 55.930 54.840 -0.417 0.000 0.757 141 L CB -0.414 41.251 42.059 -0.657 0.000 0.899 141 L HN 0.917 nan 8.230 nan 0.000 0.434 142 A N -0.651 122.109 122.820 -0.099 0.000 1.902 142 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 142 A C 1.731 179.308 177.584 -0.013 0.000 1.181 142 A CA 1.202 53.217 52.037 -0.037 0.000 0.623 142 A CB -0.374 18.619 19.000 -0.010 0.000 0.818 142 A HN 0.388 nan 8.150 nan 0.000 0.443 146 E N 1.075 121.328 120.200 0.088 0.000 2.110 146 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 146 E C 2.087 178.690 176.600 0.005 0.000 0.988 146 E CA 0.780 57.209 56.400 0.049 0.000 0.804 146 E CB 0.135 29.845 29.700 0.017 0.000 0.745 146 E HN 0.266 nan 8.360 nan 0.000 0.458 147 L N -0.364 120.852 121.223 -0.011 0.000 2.027 147 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 147 L C 2.401 179.267 176.870 -0.007 0.000 1.074 147 L CA 1.086 55.867 54.840 -0.099 0.000 0.745 147 L CB -0.477 41.509 42.059 -0.122 0.000 0.898 147 L HN 0.314 nan 8.230 nan 0.000 0.433 148 W N 1.583 122.829 121.300 -0.090 0.000 2.321 148 W HA -0.259 4.401 4.660 -0.000 0.000 0.306 148 W C 2.361 178.849 176.519 -0.053 0.000 1.217 148 W CA 1.705 59.015 57.345 -0.058 0.000 1.257 148 W CB -0.011 29.419 29.460 -0.050 0.000 1.145 148 W HN -0.068 nan 8.180 nan 0.000 0.509 149 K N -0.784 119.537 120.400 -0.131 0.000 2.167 149 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 149 K C 2.092 178.554 176.600 -0.230 0.000 1.052 149 K CA 1.099 57.197 56.287 -0.315 0.000 0.956 149 K CB -0.293 32.128 32.500 -0.132 0.000 0.735 149 K HN 0.147 nan 8.250 nan 0.000 0.451 150 A N 0.554 123.275 122.820 -0.164 0.000 2.220 150 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 150 A C 0.789 178.270 177.584 -0.171 0.000 1.176 150 A CA 0.516 52.456 52.037 -0.160 0.000 0.834 150 A CB 0.534 19.440 19.000 -0.157 0.000 0.868 150 A HN 0.173 nan 8.150 nan 0.000 0.488 151 T N -3.131 111.319 114.554 -0.174 0.000 2.889 151 T HA 0.379 4.729 4.350 -0.000 0.000 0.315 151 T C 0.247 174.906 174.700 -0.068 0.000 1.291 151 T CA 0.431 62.453 62.100 -0.130 0.000 1.028 151 T CB 1.785 70.535 68.868 -0.198 0.000 1.235 151 T HN -0.078 nan 8.240 nan 0.000 0.491 152 T N 1.871 116.415 114.554 -0.018 0.000 3.086 152 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 152 T C 0.712 175.458 174.700 0.077 0.000 1.074 152 T CA -0.059 62.051 62.100 0.017 0.000 0.988 152 T CB -0.152 68.716 68.868 0.001 0.000 0.988 152 T HN 0.329 nan 8.240 nan 0.000 0.530 153 R N 2.552 123.127 120.500 0.125 0.000 2.734 153 R HA 0.269 4.609 4.340 -0.000 0.000 0.266 153 R C -2.586 173.846 176.300 0.220 0.000 1.044 153 R CA -2.318 53.905 56.100 0.205 0.000 1.128 153 R CB -0.636 29.903 30.300 0.398 0.000 1.010 153 R HN 0.219 nan 8.270 nan 0.000 0.461 154 P HA 0.170 nan 4.420 nan 0.000 0.268 154 P C -0.541 176.891 177.300 0.219 0.000 1.205 154 P CA 0.116 63.324 63.100 0.178 0.000 0.771 154 P CB 0.574 32.346 31.700 0.121 0.000 0.858 155 R N 1.807 122.426 120.500 0.198 0.000 2.599 155 R HA 0.717 5.057 4.340 -0.000 0.000 0.295 155 R C -0.824 175.558 176.300 0.135 0.000 0.963 155 R CA -0.982 55.226 56.100 0.180 0.000 0.883 155 R CB 1.341 31.732 30.300 0.151 0.000 1.171 155 R HN 0.403 nan 8.270 nan 0.000 0.450 156 L N -0.615 120.674 121.223 0.109 0.000 2.431 156 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 156 L C -1.563 175.372 176.870 0.107 0.000 0.978 156 L CA -0.650 54.243 54.840 0.090 0.000 0.822 156 L CB 1.483 43.566 42.059 0.041 0.000 1.310 156 L HN 0.641 nan 8.230 nan 0.000 0.409 157 W N 5.687 126.932 121.300 -0.092 0.000 2.331 157 W HA 0.638 5.298 4.660 -0.000 0.000 0.306 157 W C -1.313 175.082 176.519 -0.205 0.000 1.162 157 W CA -1.583 55.679 57.345 -0.138 0.000 1.232 157 W CB 1.001 30.402 29.460 -0.097 0.000 1.235 157 W HN 0.615 nan 8.180 nan 0.000 0.479 158 L N 7.607 128.560 121.223 -0.450 0.000 2.315 158 L HA 0.239 4.579 4.340 -0.000 0.000 0.283 158 L C -0.018 176.285 176.870 -0.945 0.000 1.089 158 L CA -0.779 53.511 54.840 -0.916 0.000 0.833 158 L CB 0.462 41.416 42.059 -1.842 0.000 1.170 158 L HN 0.041 nan 8.230 nan 0.000 0.442 159 V N 2.905 122.472 119.914 -0.579 0.000 2.334 159 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 159 V C 0.618 176.809 176.094 0.161 0.000 1.040 159 V CA -0.553 61.463 62.300 -0.473 0.000 0.866 159 V CB 1.053 32.546 31.823 -0.549 0.000 1.019 159 V HN 0.913 nan 8.190 nan 0.000 0.468 160 S N 5.744 121.652 115.700 0.348 0.000 2.584 160 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 160 S C -1.594 173.145 174.600 0.231 0.000 1.346 160 S CA -0.849 57.648 58.200 0.495 0.000 1.018 160 S CB 0.819 64.190 63.200 0.285 0.000 0.899 160 S HN 0.499 nan 8.310 nan 0.000 0.542 161 P HA -0.058 nan 4.420 nan 0.000 0.216 161 P C 1.480 178.795 177.300 0.025 0.000 1.150 161 P CA 1.254 64.375 63.100 0.035 0.000 0.837 161 P CB -0.126 31.542 31.700 -0.054 0.000 0.786 162 S N -0.703 115.021 115.700 0.040 0.000 2.348 162 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 162 S C 2.022 176.645 174.600 0.038 0.000 1.033 162 S CA 1.328 59.545 58.200 0.029 0.000 1.010 162 S CB -1.267 61.950 63.200 0.028 0.000 0.891 162 S HN -0.042 nan 8.310 nan 0.000 0.442 163 V N 1.923 121.870 119.914 0.054 0.000 2.295 163 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 163 V C 2.283 178.396 176.094 0.033 0.000 1.049 163 V CA 1.604 63.938 62.300 0.057 0.000 1.024 163 V CB -0.672 31.190 31.823 0.065 0.000 0.648 163 V HN 0.343 nan 8.190 nan 0.000 0.447 164 L N -0.010 121.219 121.223 0.011 0.000 2.012 164 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 164 L C 2.501 179.381 176.870 0.016 0.000 1.073 164 L CA 2.289 57.133 54.840 0.006 0.000 0.748 164 L CB -0.882 41.177 42.059 0.001 0.000 0.891 164 L HN 0.411 nan 8.230 nan 0.000 0.431 165 Q N -1.255 118.552 119.800 0.012 0.000 2.079 165 Q HA -0.238 4.101 4.340 -0.000 0.000 0.200 165 Q C 2.138 178.148 176.000 0.016 0.000 0.974 165 Q CA 1.968 57.776 55.803 0.008 0.000 0.840 165 Q CB 0.010 28.748 28.738 -0.000 0.000 0.898 165 Q HN 0.696 nan 8.270 nan 0.000 0.430 166 Q N -0.423 119.392 119.800 0.025 0.000 2.089 166 Q HA -0.065 4.275 4.340 -0.000 0.000 0.195 166 Q C 2.097 178.120 176.000 0.038 0.000 0.963 166 Q CA 0.724 56.545 55.803 0.029 0.000 0.834 166 Q CB 0.144 28.901 28.738 0.032 0.000 0.906 166 Q HN 0.240 nan 8.270 nan 0.000 0.452 167 L N -0.201 121.053 121.223 0.052 0.000 2.093 167 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 167 L C 0.996 177.897 176.870 0.053 0.000 1.085 167 L CA 1.716 56.594 54.840 0.064 0.000 0.755 167 L CB -0.807 41.310 42.059 0.097 0.000 0.904 167 L HN 0.363 nan 8.230 nan 0.000 0.435 168 G N -1.825 107.001 108.800 0.043 0.000 2.733 168 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 168 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 168 G C -1.929 172.998 174.900 0.045 0.000 1.373 168 G CA -0.321 44.800 45.100 0.035 0.000 0.838 168 G HN 0.060 nan 8.290 nan 0.000 0.588 169 P HA -0.101 nan 4.420 nan 0.000 0.216 169 P C 2.124 179.460 177.300 0.060 0.000 1.153 169 P CA 2.214 65.344 63.100 0.049 0.000 0.848 169 P CB -0.322 31.398 31.700 0.034 0.000 0.787 170 G N 0.946 109.774 108.800 0.047 0.000 2.553 170 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 170 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 170 G C 1.844 176.784 174.900 0.066 0.000 1.195 170 G CA 1.623 46.753 45.100 0.049 0.000 0.779 170 G HN 0.402 nan 8.290 nan 0.000 0.577 171 A N -0.391 122.471 122.820 0.071 0.000 1.968 171 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 171 A C 2.597 180.262 177.584 0.136 0.000 1.169 171 A CA 1.622 53.712 52.037 0.088 0.000 0.638 171 A CB -0.402 18.645 19.000 0.078 0.000 0.812 171 A HN 0.281 nan 8.150 nan 0.000 0.446 172 V N 0.268 120.271 119.914 0.149 0.000 2.295 172 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 172 V C 2.407 178.656 176.094 0.258 0.000 1.049 172 V CA 2.181 64.618 62.300 0.228 0.000 1.024 172 V CB -0.684 31.210 31.823 0.120 0.000 0.648 172 V HN 0.586 nan 8.190 nan 0.000 0.447 173 I N -0.182 120.488 120.570 0.166 0.000 2.179 173 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 173 I C 2.541 178.732 176.117 0.122 0.000 1.088 173 I CA 1.694 63.081 61.300 0.145 0.000 1.357 173 I CB -0.426 37.636 38.000 0.103 0.000 1.051 173 I HN 0.364 nan 8.210 nan 0.000 0.409 174 E N 0.208 120.468 120.200 0.099 0.000 2.085 174 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 174 E C 2.144 178.785 176.600 0.069 0.000 0.994 174 E CA 1.950 58.391 56.400 0.069 0.000 0.801 174 E CB -0.201 29.533 29.700 0.056 0.000 0.743 174 E HN 0.466 nan 8.360 nan 0.000 0.453 175 T N 0.868 115.486 114.554 0.107 0.000 2.746 175 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 175 T C 2.001 176.716 174.700 0.026 0.000 1.039 175 T CA 1.167 63.315 62.100 0.080 0.000 1.142 175 T CB -0.258 68.661 68.868 0.086 0.000 0.866 175 T HN 0.265 nan 8.240 nan 0.000 0.444 176 A N 1.275 124.148 122.820 0.088 0.000 1.865 176 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 176 A C 2.296 179.871 177.584 -0.015 0.000 1.191 176 A CA 1.375 53.442 52.037 0.049 0.000 0.623 176 A CB -0.881 18.248 19.000 0.216 0.000 0.826 176 A HN 0.497 nan 8.150 nan 0.000 0.444 177 I N -0.154 120.427 120.570 0.019 0.000 2.208 177 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 177 I C 2.916 178.986 176.117 -0.078 0.000 1.097 177 I CA 1.138 62.431 61.300 -0.012 0.000 1.363 177 I CB -0.272 37.742 38.000 0.023 0.000 1.051 177 I HN 0.359 nan 8.210 nan 0.000 0.413 178 A N -0.662 122.109 122.820 -0.081 0.000 2.024 178 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 178 A C 1.932 179.273 177.584 -0.405 0.000 1.164 178 A CA 1.499 53.422 52.037 -0.190 0.000 0.643 178 A CB -0.749 18.163 19.000 -0.147 0.000 0.806 178 A HN 0.506 nan 8.150 nan 0.000 0.451 179 H N -0.917 117.946 119.070 -0.345 0.000 2.549 179 H HA 0.193 4.748 4.556 -0.000 0.000 0.279 179 H C 0.155 175.110 175.328 -0.622 0.000 1.018 179 H CA 0.540 56.280 56.048 -0.513 0.000 1.175 179 H CB 0.253 29.715 29.762 -0.499 0.000 1.485 179 H HN 0.442 nan 8.280 nan 0.000 0.543 180 S N 0.841 116.302 115.700 -0.398 0.000 3.706 180 S HA -0.174 4.296 4.470 -0.000 0.000 0.363 180 S C 0.235 174.502 174.600 -0.556 0.000 0.999 180 S CA 0.229 58.197 58.200 -0.386 0.000 1.143 180 S CB -1.883 61.120 63.200 -0.327 0.000 0.902 180 S HN 0.342 nan 8.310 nan 0.000 0.476 181 I N 0.837 121.154 120.570 -0.422 0.000 2.336 181 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 181 I C 1.061 176.998 176.117 -0.299 0.000 0.991 181 I CA -0.575 60.528 61.300 -0.329 0.000 1.227 181 I CB 1.219 39.149 38.000 -0.117 0.000 1.366 181 I HN 0.288 nan 8.210 nan 0.000 0.466 182 H N 3.247 122.375 119.070 0.097 0.000 2.586 182 H HA 0.296 4.852 4.556 -0.000 0.000 0.273 182 H C -0.079 175.313 175.328 0.107 0.000 0.997 182 H CA -0.074 56.032 56.048 0.096 0.000 1.177 182 H CB 0.587 30.402 29.762 0.089 0.000 1.471 182 H HN 0.506 nan 8.280 nan 0.000 0.538 183 E N 1.610 121.916 120.200 0.176 0.000 2.321 183 E HA 0.303 4.653 4.350 -0.000 0.000 0.281 183 E C -1.235 175.445 176.600 0.133 0.000 0.910 183 E CA -0.782 55.708 56.400 0.149 0.000 0.770 183 E CB 1.985 31.759 29.700 0.124 0.000 1.225 183 E HN 0.299 nan 8.360 nan 0.000 0.417 184 I N 0.223 120.857 120.570 0.106 0.000 2.648 184 I HA 0.874 5.044 4.170 -0.000 0.000 0.304 184 I C -0.181 175.876 176.117 -0.100 0.000 1.009 184 I CA -0.820 60.501 61.300 0.035 0.000 1.114 184 I CB 2.104 40.135 38.000 0.052 0.000 1.293 184 I HN 0.499 nan 8.210 nan 0.000 0.449 185 G N 4.942 113.670 108.800 -0.119 0.000 2.557 185 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 185 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 185 G C -0.676 174.272 174.900 0.079 0.000 1.328 185 G CA -0.601 44.458 45.100 -0.067 0.000 0.945 185 G HN 0.865 nan 8.290 nan 0.000 0.494 186 V N 0.337 120.124 119.914 -0.211 0.000 2.881 186 V HA 0.581 4.700 4.120 -0.000 0.000 0.316 186 V C 0.284 175.841 176.094 -0.896 0.000 1.070 186 V CA -1.353 60.794 62.300 -0.254 0.000 0.976 186 V CB 1.654 33.371 31.823 -0.176 0.000 1.038 186 V HN 0.789 nan 8.190 nan 0.000 0.446 187 H N 2.131 120.466 119.070 -1.225 0.000 2.964 187 H HA 0.079 4.635 4.556 -0.001 0.000 0.328 187 H C 0.984 175.841 175.328 -0.785 0.000 1.030 187 H CA 0.832 55.940 56.048 -1.567 0.000 1.445 187 H CB 1.375 30.452 29.762 -1.140 0.000 1.449 187 H HN 0.857 nan 8.280 nan 0.000 0.581 188 I N 4.176 124.282 120.570 -0.773 0.000 2.236 188 I HA -0.299 3.871 4.170 -0.000 0.000 0.249 188 I C 1.503 177.535 176.117 -0.141 0.000 1.102 188 I CA 1.535 62.602 61.300 -0.387 0.000 1.365 188 I CB -0.274 37.465 38.000 -0.434 0.000 1.051 188 I HN 0.627 nan 8.210 nan 0.000 0.420 189 D N -0.550 119.899 120.400 0.083 0.000 2.310 189 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 189 D C 2.048 178.319 176.300 -0.049 0.000 0.965 189 D CA 1.563 55.569 54.000 0.010 0.000 0.879 189 D CB -0.239 40.545 40.800 -0.025 0.000 0.921 189 D HN 0.555 nan 8.370 nan 0.000 0.510 190 T N -2.627 111.891 114.554 -0.061 0.000 3.069 190 T HA 0.444 4.794 4.350 -0.000 0.000 0.252 190 T C 0.796 175.495 174.700 -0.002 0.000 1.053 190 T CA -0.327 61.740 62.100 -0.056 0.000 0.964 190 T CB 0.346 69.168 68.868 -0.075 0.000 1.005 190 T HN 0.025 nan 8.240 nan 0.000 0.532 191 A N 2.159 124.989 122.820 0.017 0.000 2.340 191 A HA 0.660 4.979 4.320 -0.000 0.000 0.268 191 A C -0.024 177.593 177.584 0.054 0.000 1.100 191 A CA -0.478 51.643 52.037 0.139 0.000 0.803 191 A CB 0.334 19.459 19.000 0.210 0.000 1.043 191 A HN 0.737 nan 8.150 nan 0.000 0.488 192 D N -1.255 119.159 120.400 0.023 0.000 2.692 192 D HA 0.514 5.153 4.640 -0.000 0.000 0.303 192 D C 0.406 176.639 176.300 -0.113 0.000 1.278 192 D CA 0.037 54.014 54.000 -0.038 0.000 0.852 192 D CB 0.751 41.529 40.800 -0.037 0.000 1.375 192 D HN 0.483 nan 8.370 nan 0.000 0.453 193 A N 0.012 122.775 122.820 -0.095 0.000 1.873 193 A HA 0.179 4.498 4.320 -0.000 0.000 0.215 193 A C 2.060 179.553 177.584 -0.152 0.000 1.186 193 A CA 2.158 54.123 52.037 -0.120 0.000 0.616 193 A CB -1.620 17.338 19.000 -0.069 0.000 0.823 193 A HN 0.691 nan 8.150 nan 0.000 0.442 194 G N -0.248 108.485 108.800 -0.112 0.000 2.440 194 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 194 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 194 G C 0.888 175.705 174.900 -0.138 0.000 1.154 194 G CA 1.066 46.105 45.100 -0.101 0.000 0.767 194 G HN 0.491 nan 8.290 nan 0.000 0.552 198 Q N 0.596 120.338 119.800 -0.097 0.000 2.096 198 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 198 Q C 1.809 177.796 176.000 -0.022 0.000 0.982 198 Q CA 2.559 58.333 55.803 -0.048 0.000 0.850 198 Q CB -0.173 28.542 28.738 -0.038 0.000 0.901 198 Q HN 0.520 nan 8.270 nan 0.000 0.422 199 V N 0.744 120.633 119.914 -0.041 0.000 2.307 199 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 199 V C 2.231 178.356 176.094 0.051 0.000 1.045 199 V CA 2.056 64.382 62.300 0.043 0.000 1.024 199 V CB -0.578 31.324 31.823 0.131 0.000 0.651 199 V HN 0.428 nan 8.190 nan 0.000 0.449 200 Q N -0.194 119.611 119.800 0.009 0.000 2.079 200 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 200 Q C 2.402 178.419 176.000 0.028 0.000 0.974 200 Q CA 1.508 57.330 55.803 0.031 0.000 0.840 200 Q CB -0.411 28.332 28.738 0.009 0.000 0.898 200 Q HN 0.655 nan 8.270 nan 0.000 0.430 201 A N 0.964 123.789 122.820 0.009 0.000 2.076 201 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 201 A C 2.037 179.638 177.584 0.027 0.000 1.160 201 A CA 1.554 53.599 52.037 0.013 0.000 0.653 201 A CB -0.428 18.573 19.000 0.002 0.000 0.801 201 A HN 0.370 nan 8.150 nan 0.000 0.455 202 A N -2.038 120.806 122.820 0.040 0.000 2.275 202 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 202 A C 1.645 179.269 177.584 0.067 0.000 1.201 202 A CA 1.042 53.110 52.037 0.053 0.000 0.843 202 A CB -0.758 18.280 19.000 0.062 0.000 0.873 202 A HN 1.854 nan 8.150 nan 0.000 0.492 203 G N -1.083 107.757 108.800 0.067 0.000 2.132 203 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.234 203 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.234 203 G C -0.084 174.882 174.900 0.109 0.000 0.989 203 G CA 0.298 45.445 45.100 0.078 0.000 0.676 203 G HN 0.437 nan 8.290 nan 0.000 0.522 204 L N 0.548 121.843 121.223 0.120 0.000 2.325 204 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 204 L C -0.130 176.839 176.870 0.164 0.000 1.023 204 L CA -1.252 53.681 54.840 0.156 0.000 0.811 204 L CB 1.201 43.359 42.059 0.166 0.000 1.249 204 L HN -0.057 nan 8.230 nan 0.000 0.431 205 D N 1.368 121.870 120.400 0.170 0.000 2.362 205 D HA 0.212 4.852 4.640 -0.000 0.000 0.242 205 D C -0.953 175.485 176.300 0.229 0.000 1.132 205 D CA 0.427 54.532 54.000 0.174 0.000 0.907 205 D CB 1.271 42.154 40.800 0.137 0.000 1.195 205 D HN 0.182 nan 8.370 nan 0.000 0.429 206 F N 0.933 120.917 119.950 0.057 0.000 2.577 206 F HA 0.514 5.041 4.527 -0.000 0.000 0.344 206 F C 0.076 175.904 175.800 0.047 0.000 1.145 206 F CA -0.376 57.652 58.000 0.046 0.000 0.996 206 F CB 1.132 40.152 39.000 0.033 0.000 1.248 206 F HN 0.277 nan 8.300 nan 0.000 0.447 207 G N 3.133 111.693 108.800 -0.401 0.000 2.932 207 G HA2 0.668 4.627 3.960 -0.000 0.000 0.283 207 G HA3 0.668 4.627 3.960 -0.000 0.000 0.283 207 G C -1.661 172.954 174.900 -0.475 0.000 1.336 207 G CA -0.737 44.183 45.100 -0.300 0.000 1.056 207 G HN 0.774 nan 8.290 nan 0.000 0.522 208 C N -0.791 118.396 119.300 -0.188 0.000 3.236 208 C HA 0.909 5.368 4.460 -0.000 0.000 0.312 208 C C -1.302 173.682 174.990 -0.010 0.000 1.374 208 C CA -0.740 58.145 59.018 -0.221 0.000 1.455 208 C CB 1.509 29.107 27.740 -0.237 0.000 1.834 208 C HN 0.849 nan 8.230 nan 0.000 0.460 209 W N -1.254 119.895 121.300 -0.252 0.000 3.075 209 W HA 0.577 5.237 4.660 -0.000 0.000 0.334 209 W C 0.068 176.270 176.519 -0.529 0.000 1.243 209 W CA -0.545 56.624 57.345 -0.292 0.000 1.170 209 W CB 0.625 29.947 29.460 -0.230 0.000 1.452 209 W HN 1.638 nan 8.180 nan 0.000 0.572 210 A N -0.005 122.596 122.820 -0.365 0.000 2.925 210 A HA 0.067 4.387 4.320 -0.000 0.000 0.265 210 A C 0.144 177.090 177.584 -1.062 0.000 1.419 210 A CA 1.082 52.571 52.037 -0.913 0.000 0.807 210 A CB -1.944 16.532 19.000 -0.873 0.000 1.043 210 A HN 1.907 nan 8.150 nan 0.000 0.600 211 A N 0.232 122.627 122.820 -0.708 0.000 2.798 211 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 211 A C 0.766 178.177 177.584 -0.288 0.000 1.506 211 A CA 0.117 51.851 52.037 -0.505 0.000 1.162 211 A CB -0.224 18.415 19.000 -0.602 0.000 1.138 211 A HN 0.619 nan 8.150 nan 0.000 0.532 212 H N 0.962 119.974 119.070 -0.097 0.000 2.681 212 H HA 0.074 4.630 4.556 -0.000 0.000 0.268 212 H C 1.177 176.482 175.328 -0.037 0.000 0.967 212 H CA 1.282 57.311 56.048 -0.031 0.000 1.233 212 H CB 0.206 29.964 29.762 -0.007 0.000 1.445 212 H HN 0.660 nan 8.280 nan 0.000 0.494 213 T N -1.293 113.286 114.554 0.041 0.000 2.927 213 T HA 0.208 4.558 4.350 -0.000 0.000 0.281 213 T C -1.764 172.916 174.700 -0.033 0.000 0.998 213 T CA -1.995 60.109 62.100 0.007 0.000 1.019 213 T CB 2.428 71.293 68.868 -0.006 0.000 1.061 213 T HN -0.224 nan 8.240 nan 0.000 0.518 214 P HA -0.115 nan 4.420 nan 0.000 0.216 214 P C 1.812 179.078 177.300 -0.056 0.000 1.153 214 P CA 1.228 64.310 63.100 -0.029 0.000 0.858 214 P CB -0.152 31.541 31.700 -0.012 0.000 0.789 215 S N -0.555 115.113 115.700 -0.053 0.000 2.353 215 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 215 S C 1.991 176.525 174.600 -0.110 0.000 1.035 215 S CA 1.448 59.609 58.200 -0.064 0.000 1.025 215 S CB -0.947 62.223 63.200 -0.050 0.000 0.902 215 S HN 0.342 nan 8.310 nan 0.000 0.440 216 Q N 0.330 120.047 119.800 -0.138 0.000 2.046 216 Q HA 0.000 4.340 4.340 -0.000 0.000 0.200 216 Q C 2.255 178.051 176.000 -0.341 0.000 0.975 216 Q CA 1.216 56.888 55.803 -0.217 0.000 0.836 216 Q CB -0.354 28.245 28.738 -0.231 0.000 0.896 216 Q HN 0.502 nan 8.270 nan 0.000 0.428 217 I N 0.345 120.704 120.570 -0.352 0.000 2.163 217 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 217 I C 2.220 178.109 176.117 -0.380 0.000 1.085 217 I CA 1.293 62.287 61.300 -0.510 0.000 1.347 217 I CB -0.398 37.456 38.000 -0.245 0.000 1.044 217 I HN 0.229 nan 8.210 nan 0.000 0.408 218 T N 0.311 114.744 114.554 -0.203 0.000 2.788 218 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 218 T C 1.940 176.551 174.700 -0.149 0.000 1.044 218 T CA 1.287 63.309 62.100 -0.132 0.000 1.139 218 T CB -0.160 68.681 68.868 -0.045 0.000 0.867 218 T HN 0.288 nan 8.240 nan 0.000 0.454 219 K N 0.915 121.218 120.400 -0.162 0.000 2.032 219 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 219 K C 2.529 179.040 176.600 -0.147 0.000 1.048 219 K CA 1.326 57.535 56.287 -0.130 0.000 0.927 219 K CB -0.323 32.100 32.500 -0.129 0.000 0.712 219 K HN 0.283 nan 8.250 nan 0.000 0.441 220 A N 1.333 124.001 122.820 -0.255 0.000 1.908 220 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 220 A C 2.140 179.671 177.584 -0.088 0.000 1.181 220 A CA 1.380 53.294 52.037 -0.204 0.000 0.627 220 A CB -0.592 18.110 19.000 -0.496 0.000 0.818 220 A HN 0.311 nan 8.150 nan 0.000 0.445 221 L N -0.646 120.466 121.223 -0.185 0.000 2.027 221 L HA -0.174 4.165 4.340 -0.000 0.000 0.206 221 L C 2.098 178.786 176.870 -0.304 0.000 1.074 221 L CA 1.476 56.127 54.840 -0.314 0.000 0.745 221 L CB -0.753 40.908 42.059 -0.662 0.000 0.898 221 L HN 0.264 nan 8.230 nan 0.000 0.433 222 D N 0.140 120.436 120.400 -0.174 0.000 2.178 222 D HA -0.145 4.494 4.640 -0.000 0.000 0.201 222 D C 2.338 178.665 176.300 0.044 0.000 0.980 222 D CA 1.138 55.172 54.000 0.056 0.000 0.842 222 D CB -0.056 40.786 40.800 0.070 0.000 0.948 222 D HN 0.280 nan 8.370 nan 0.000 0.472 223 L N -0.659 120.571 121.223 0.012 0.000 2.240 223 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 223 L C 1.296 178.200 176.870 0.057 0.000 1.106 223 L CA 0.667 55.526 54.840 0.032 0.000 0.793 223 L CB -0.174 41.914 42.059 0.047 0.000 0.927 223 L HN 0.157 nan 8.230 nan 0.000 0.446 224 G N 1.009 109.850 108.800 0.067 0.000 2.204 224 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 224 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 224 G C 0.193 175.167 174.900 0.124 0.000 1.062 224 G CA 0.168 45.320 45.100 0.087 0.000 0.798 224 G HN 0.239 nan 8.290 nan 0.000 0.496 225 V N -2.172 117.840 119.914 0.162 0.000 3.185 225 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 225 V C 1.799 177.987 176.094 0.158 0.000 1.090 225 V CA 0.706 63.139 62.300 0.222 0.000 1.107 225 V CB 1.379 33.340 31.823 0.230 0.000 1.061 225 V HN 0.387 nan 8.190 nan 0.000 0.480 226 K N 1.644 122.127 120.400 0.138 0.000 2.057 226 K HA 0.111 4.430 4.320 -0.000 0.000 0.206 226 K C 0.325 176.951 176.600 0.044 0.000 1.050 226 K CA 1.675 58.013 56.287 0.086 0.000 0.935 226 K CB 0.261 32.809 32.500 0.080 0.000 0.715 226 K HN 0.697 nan 8.250 nan 0.000 0.439 227 V N 0.148 120.084 119.914 0.037 0.000 3.167 227 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 227 V C -2.088 174.032 176.094 0.044 0.000 1.379 227 V CA -0.969 61.312 62.300 -0.032 0.000 1.019 227 V CB 1.701 33.498 31.823 -0.043 0.000 1.115 227 V HN 0.248 nan 8.190 nan 0.000 0.442 228 F N 1.871 121.808 119.950 -0.022 0.000 2.601 228 F HA 0.894 5.421 4.527 -0.000 0.000 0.309 228 F C -0.140 175.656 175.800 -0.006 0.000 1.089 228 F CA -0.347 57.627 58.000 -0.043 0.000 0.940 228 F CB 1.414 40.364 39.000 -0.083 0.000 1.273 228 F HN 0.626 nan 8.300 nan 0.000 0.450 229 T N -0.590 114.095 114.554 0.218 0.000 2.922 229 T HA 0.644 4.993 4.350 -0.000 0.000 0.285 229 T C -0.457 174.408 174.700 0.276 0.000 1.005 229 T CA -0.468 61.736 62.100 0.173 0.000 1.061 229 T CB 1.619 70.544 68.868 0.095 0.000 1.007 229 T HN 1.018 nan 8.240 nan 0.000 0.502 230 T N 0.343 115.096 114.554 0.331 0.000 3.041 230 T HA 0.299 4.649 4.350 -0.000 0.000 0.321 230 T C -0.351 174.599 174.700 0.416 0.000 1.184 230 T CA -0.656 61.696 62.100 0.421 0.000 1.050 230 T CB 1.663 70.799 68.868 0.447 0.000 1.159 230 T HN 0.588 nan 8.240 nan 0.000 0.469 231 D N 2.445 123.098 120.400 0.422 0.000 2.347 231 D HA 0.133 4.772 4.640 -0.000 0.000 0.213 231 D C 0.702 177.046 176.300 0.073 0.000 0.985 231 D CA 0.547 54.614 54.000 0.111 0.000 0.879 231 D CB 0.410 41.022 40.800 -0.314 0.000 0.919 231 D HN 0.408 nan 8.370 nan 0.000 0.526 232 R N 0.944 121.524 120.500 0.135 0.000 3.057 232 R HA 0.174 4.514 4.340 -0.000 0.000 0.291 232 R C -1.782 174.602 176.300 0.140 0.000 1.394 232 R CA -1.180 54.973 56.100 0.087 0.000 1.630 232 R CB 1.302 31.640 30.300 0.063 0.000 1.268 232 R HN 0.022 nan 8.270 nan 0.000 0.621 233 P HA -0.164 nan 4.420 nan 0.000 0.216 233 P C 0.989 178.381 177.300 0.153 0.000 1.150 233 P CA 1.402 64.609 63.100 0.178 0.000 0.837 233 P CB 0.288 32.110 31.700 0.204 0.000 0.786 234 T N 1.053 115.691 114.554 0.139 0.000 2.652 234 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 234 T C 1.839 176.596 174.700 0.094 0.000 1.039 234 T CA 1.454 63.623 62.100 0.114 0.000 1.153 234 T CB -1.003 67.918 68.868 0.090 0.000 0.863 234 T HN 0.035 nan 8.240 nan 0.000 0.428 235 L N 1.222 122.493 121.223 0.080 0.000 2.083 235 L HA 0.099 4.438 4.340 -0.000 0.000 0.209 235 L C 2.521 179.455 176.870 0.107 0.000 1.083 235 L CA 1.740 56.625 54.840 0.075 0.000 0.752 235 L CB -0.973 41.119 42.059 0.055 0.000 0.899 235 L HN 0.221 nan 8.230 nan 0.000 0.433 236 A N 0.007 122.918 122.820 0.152 0.000 1.858 236 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 236 A C 2.263 179.955 177.584 0.180 0.000 1.190 236 A CA 2.101 54.274 52.037 0.226 0.000 0.617 236 A CB -0.924 18.283 19.000 0.344 0.000 0.827 236 A HN 0.474 nan 8.150 nan 0.000 0.443 237 I N -0.096 120.555 120.570 0.136 0.000 2.113 237 I HA -0.379 3.790 4.170 -0.000 0.000 0.242 237 I C 3.000 179.178 176.117 0.100 0.000 1.064 237 I CA 1.413 62.777 61.300 0.107 0.000 1.320 237 I CB -0.379 37.681 38.000 0.100 0.000 1.028 237 I HN 0.388 nan 8.210 nan 0.000 0.406 238 A N 0.499 123.375 122.820 0.094 0.000 1.908 238 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 238 A C 2.295 179.931 177.584 0.087 0.000 1.181 238 A CA 1.542 53.627 52.037 0.080 0.000 0.627 238 A CB -0.846 18.193 19.000 0.066 0.000 0.818 238 A HN 0.413 nan 8.150 nan 0.000 0.445 239 L N -1.355 119.927 121.223 0.098 0.000 2.109 239 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 239 L C 2.785 179.736 176.870 0.135 0.000 1.086 239 L CA 1.501 56.403 54.840 0.103 0.000 0.760 239 L CB -0.346 41.764 42.059 0.085 0.000 0.910 239 L HN 0.477 nan 8.230 nan 0.000 0.437 240 R N -0.405 120.180 120.500 0.141 0.000 2.062 240 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 240 R C 2.236 178.627 176.300 0.152 0.000 1.136 240 R CA 1.969 58.160 56.100 0.151 0.000 0.948 240 R CB -0.365 30.013 30.300 0.130 0.000 0.845 240 R HN 0.165 nan 8.270 nan 0.000 0.430 241 T N 0.798 115.420 114.554 0.113 0.000 2.653 241 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 241 T C 1.571 176.324 174.700 0.089 0.000 1.035 241 T CA 2.052 64.205 62.100 0.089 0.000 1.154 241 T CB -0.317 68.594 68.868 0.071 0.000 0.862 241 T HN 0.360 nan 8.240 nan 0.000 0.441 242 E N 0.207 120.463 120.200 0.094 0.000 2.150 242 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 242 E C 1.985 178.642 176.600 0.095 0.000 0.985 242 E CA 1.069 57.517 56.400 0.080 0.000 0.814 242 E CB -0.339 29.404 29.700 0.072 0.000 0.752 242 E HN 0.629 nan 8.360 nan 0.000 0.466 243 H N 0.336 119.431 119.070 0.042 0.000 2.357 243 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 243 H C 0.612 175.962 175.328 0.037 0.000 1.082 243 H CA 0.982 57.054 56.048 0.040 0.000 1.342 243 H CB 0.186 29.980 29.762 0.053 0.000 1.389 243 H HN 0.024 nan 8.280 nan 0.000 0.511 246 E N 0.000 120.163 120.200 -0.062 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 246 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440