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 1ll0_1_F DATA FIRST_RESID -1 DATA SEQUENCE MXTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTSRRLAVLT TPQVSDTMRK DATA SEQUENCE ALEIVFDEVI TVDILDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFEREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHVASEQGSF DGGDQGLLNT FFNSWATTDI RKHLPFIYNL SSISIYSYLP DATA SEQUENCE AFKAFGANAK VVHFLGQTKP WNYTYDTKTK SVRSEXXXXX XTHPQFLNVW DATA SEQUENCE WDIFTTSVVP LLQQFGLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 -1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 -1 M CB 0.000 32.513 32.600 -0.144 0.000 1.302 2 D N 0.550 120.977 120.400 0.045 0.000 2.469 2 D HA 0.177 4.817 4.640 0.000 0.000 0.215 2 D C 0.206 176.618 176.300 0.187 0.000 1.154 2 D CA -0.171 53.877 54.000 0.080 0.000 0.832 2 D CB 0.368 41.161 40.800 -0.010 0.000 1.008 2 D HN 0.503 nan 8.370 nan 0.000 0.506 3 Q N 0.339 120.176 119.800 0.061 0.000 2.337 3 Q HA 0.740 5.080 4.340 0.000 0.000 0.270 3 Q C -1.139 174.717 176.000 -0.239 0.000 1.043 3 Q CA -0.859 54.839 55.803 -0.175 0.000 0.794 3 Q CB 2.894 31.259 28.738 -0.622 0.000 1.281 3 Q HN 0.227 nan 8.270 nan 0.000 0.446 4 A N 1.858 124.509 122.820 -0.282 0.000 2.602 4 A HA 0.785 5.105 4.320 0.000 0.000 0.290 4 A C -1.852 175.636 177.584 -0.160 0.000 1.114 4 A CA -0.627 51.244 52.037 -0.276 0.000 0.683 4 A CB 1.095 19.622 19.000 -0.789 0.000 1.281 4 A HN 0.564 nan 8.150 nan 0.000 0.416 5 F N 0.745 120.652 119.950 -0.072 0.000 2.404 5 F HA 0.534 5.061 4.527 0.000 0.000 0.354 5 F C 0.151 175.868 175.800 -0.139 0.000 1.122 5 F CA -0.208 57.742 58.000 -0.084 0.000 1.080 5 F CB 1.942 40.899 39.000 -0.072 0.000 1.131 5 F HN 0.281 nan 8.300 nan 0.000 0.471 6 V N 2.565 122.419 119.914 -0.100 0.000 2.513 6 V HA 0.680 4.801 4.120 0.000 0.000 0.299 6 V C -0.066 175.669 176.094 -0.598 0.000 1.035 6 V CA -0.538 61.657 62.300 -0.175 0.000 0.889 6 V CB 1.820 33.631 31.823 -0.020 0.000 0.988 6 V HN 0.787 nan 8.190 nan 0.000 0.440 7 T N 3.658 117.956 114.554 -0.426 0.000 2.883 7 T HA 0.724 5.074 4.350 0.000 0.000 0.296 7 T C -1.770 172.772 174.700 -0.263 0.000 1.117 7 T CA -0.435 61.323 62.100 -0.571 0.000 1.006 7 T CB 1.615 70.367 68.868 -0.194 0.000 1.191 7 T HN 0.546 nan 8.240 nan 0.000 0.508 8 L N 2.327 123.503 121.223 -0.080 0.000 2.346 8 L HA 0.836 5.176 4.340 0.000 0.000 0.274 8 L C -0.506 176.366 176.870 0.004 0.000 1.007 8 L CA -0.036 54.839 54.840 0.058 0.000 0.818 8 L CB 2.185 44.393 42.059 0.249 0.000 1.284 8 L HN 0.676 nan 8.230 nan 0.000 0.424 9 T N 1.804 116.328 114.554 -0.050 0.000 3.009 9 T HA 0.285 4.635 4.350 0.000 0.000 0.346 9 T C 0.689 175.344 174.700 -0.075 0.000 1.092 9 T CA 0.197 62.261 62.100 -0.060 0.000 1.080 9 T CB 0.173 68.969 68.868 -0.119 0.000 1.037 9 T HN 0.840 nan 8.240 nan 0.000 0.487 10 T N 2.257 116.744 114.554 -0.111 0.000 3.118 10 T HA 0.151 4.501 4.350 0.000 0.000 0.260 10 T C 0.648 175.302 174.700 -0.077 0.000 1.139 10 T CA 0.265 62.297 62.100 -0.112 0.000 1.085 10 T CB -0.536 68.224 68.868 -0.181 0.000 0.934 10 T HN 0.806 nan 8.240 nan 0.000 0.518 11 N N -1.010 117.659 118.700 -0.052 0.000 3.465 11 N HA 0.143 4.883 4.740 0.000 0.000 0.244 11 N C -0.904 174.586 175.510 -0.032 0.000 1.454 11 N CA -0.567 52.469 53.050 -0.023 0.000 0.865 11 N CB 0.171 38.665 38.487 0.011 0.000 1.439 11 N HN -0.222 nan 8.380 nan 0.000 0.480 12 D N -0.381 119.994 120.400 -0.041 0.000 2.182 12 D HA -0.029 4.611 4.640 0.000 0.000 0.201 12 D C 1.735 177.939 176.300 -0.160 0.000 0.986 12 D CA 2.180 56.133 54.000 -0.078 0.000 0.847 12 D CB -0.273 40.500 40.800 -0.045 0.000 0.942 12 D HN 0.631 nan 8.370 nan 0.000 0.467 13 A N 0.044 122.764 122.820 -0.166 0.000 1.835 13 A HA -0.216 4.105 4.320 0.000 0.000 0.215 13 A C 1.878 178.846 177.584 -1.026 0.000 1.199 13 A CA 1.227 52.982 52.037 -0.470 0.000 0.615 13 A CB -1.270 17.624 19.000 -0.176 0.000 0.838 13 A HN 0.261 nan 8.150 nan 0.000 0.444 14 Y N 0.190 120.019 120.300 -0.785 0.000 2.333 14 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 14 Y C 2.853 178.439 175.900 -0.525 0.000 1.144 14 Y CA 0.532 58.151 58.100 -0.801 0.000 1.228 14 Y CB -0.709 37.611 38.460 -0.234 0.000 0.985 14 Y HN 0.347 nan 8.280 nan 0.000 0.542 15 A N 0.393 123.075 122.820 -0.229 0.000 1.948 15 A HA -0.290 4.030 4.320 0.000 0.000 0.220 15 A C 2.232 179.717 177.584 -0.166 0.000 1.177 15 A CA 2.107 54.042 52.037 -0.169 0.000 0.636 15 A CB -0.518 18.396 19.000 -0.143 0.000 0.815 15 A HN 0.466 nan 8.150 nan 0.000 0.449 16 K N -1.073 119.172 120.400 -0.258 0.000 2.025 16 K HA -0.066 4.254 4.320 0.000 0.000 0.207 16 K C 2.230 178.827 176.600 -0.005 0.000 1.049 16 K CA 1.051 57.286 56.287 -0.087 0.000 0.933 16 K CB -0.558 31.868 32.500 -0.123 0.000 0.714 16 K HN 0.448 nan 8.250 nan 0.000 0.438 17 G N 1.487 110.231 108.800 -0.093 0.000 2.469 17 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 17 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 17 G C 1.661 176.677 174.900 0.193 0.000 1.150 17 G CA 1.131 46.418 45.100 0.312 0.000 0.763 17 G HN 0.364 nan 8.290 nan 0.000 0.561 18 A N 0.518 123.386 122.820 0.080 0.000 1.908 18 A HA 0.049 4.369 4.320 0.000 0.000 0.218 18 A C 2.451 180.172 177.584 0.229 0.000 1.181 18 A CA 1.389 53.499 52.037 0.121 0.000 0.627 18 A CB -0.392 18.580 19.000 -0.047 0.000 0.818 18 A HN 0.376 nan 8.150 nan 0.000 0.445 19 L N -0.597 120.698 121.223 0.120 0.000 2.056 19 L HA -0.152 4.188 4.340 0.000 0.000 0.207 19 L C 2.528 179.376 176.870 -0.036 0.000 1.078 19 L CA 1.101 55.990 54.840 0.082 0.000 0.749 19 L CB -0.521 41.541 42.059 0.006 0.000 0.901 19 L HN 0.269 nan 8.230 nan 0.000 0.433 20 V N -0.176 119.677 119.914 -0.102 0.000 2.307 20 V HA -0.294 3.826 4.120 0.000 0.000 0.245 20 V C 2.329 178.333 176.094 -0.150 0.000 1.045 20 V CA 1.429 63.560 62.300 -0.283 0.000 1.024 20 V CB -0.371 31.028 31.823 -0.707 0.000 0.651 20 V HN 0.341 nan 8.190 nan 0.000 0.449 21 L N 0.527 121.744 121.223 -0.010 0.000 1.944 21 L HA -0.192 4.148 4.340 0.000 0.000 0.218 21 L C 2.544 179.347 176.870 -0.111 0.000 1.075 21 L CA 2.450 57.293 54.840 0.006 0.000 0.767 21 L CB -1.145 40.970 42.059 0.094 0.000 0.890 21 L HN 0.430 nan 8.230 nan 0.000 0.434 22 G N -1.185 107.527 108.800 -0.147 0.000 2.529 22 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 22 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 22 G C 1.592 176.291 174.900 -0.334 0.000 1.177 22 G CA 1.126 45.964 45.100 -0.438 0.000 0.773 22 G HN 0.495 nan 8.290 nan 0.000 0.573 23 S N 0.809 116.363 115.700 -0.244 0.000 2.374 23 S HA -0.209 4.261 4.470 0.000 0.000 0.227 23 S C 2.803 177.293 174.600 -0.183 0.000 1.037 23 S CA 1.984 60.057 58.200 -0.211 0.000 1.024 23 S CB -0.405 62.676 63.200 -0.197 0.000 0.861 23 S HN 0.736 nan 8.310 nan 0.000 0.456 24 S N 1.821 117.433 115.700 -0.147 0.000 2.368 24 S HA 0.014 4.484 4.470 0.000 0.000 0.224 24 S C 1.844 176.426 174.600 -0.028 0.000 1.029 24 S CA 0.810 58.980 58.200 -0.050 0.000 0.988 24 S CB -0.743 62.460 63.200 0.006 0.000 0.838 24 S HN 0.416 nan 8.310 nan 0.000 0.462 25 L N 1.033 122.155 121.223 -0.168 0.000 2.012 25 L HA -0.131 4.209 4.340 0.000 0.000 0.210 25 L C 2.919 179.660 176.870 -0.215 0.000 1.073 25 L CA 1.701 56.374 54.840 -0.278 0.000 0.748 25 L CB -0.437 41.313 42.059 -0.514 0.000 0.891 25 L HN 0.359 nan 8.230 nan 0.000 0.431 26 K N -0.449 119.818 120.400 -0.221 0.000 2.001 26 K HA -0.252 4.068 4.320 0.000 0.000 0.208 26 K C 2.063 178.570 176.600 -0.155 0.000 1.048 26 K CA 1.460 57.639 56.287 -0.181 0.000 0.932 26 K CB -0.247 32.140 32.500 -0.188 0.000 0.715 26 K HN 0.266 nan 8.250 nan 0.000 0.437 27 Q N 0.471 120.159 119.800 -0.187 0.000 2.268 27 Q HA -0.216 4.124 4.340 0.000 0.000 0.210 27 Q C 0.757 176.538 176.000 -0.364 0.000 0.988 27 Q CA 1.476 57.120 55.803 -0.266 0.000 0.883 27 Q CB 0.042 28.590 28.738 -0.317 0.000 0.911 27 Q HN 0.446 nan 8.270 nan 0.000 0.430 28 H N 0.173 119.184 119.070 -0.099 0.000 2.507 28 H HA 0.218 4.774 4.556 0.000 0.000 0.294 28 H C -0.268 175.020 175.328 -0.066 0.000 1.064 28 H CA 0.039 56.042 56.048 -0.075 0.000 1.138 28 H CB 0.152 29.867 29.762 -0.079 0.000 1.515 28 H HN 0.247 nan 8.280 nan 0.000 0.547 29 R N 0.688 121.172 120.500 -0.026 0.000 3.127 29 R HA -0.146 4.194 4.340 0.000 0.000 0.247 29 R C 0.210 176.508 176.300 -0.003 0.000 0.896 29 R CA 0.705 56.791 56.100 -0.023 0.000 0.624 29 R CB -2.004 28.290 30.300 -0.010 0.000 1.154 29 R HN 0.197 nan 8.270 nan 0.000 0.474 30 T N -1.017 113.518 114.554 -0.033 0.000 2.904 30 T HA 0.287 4.637 4.350 0.000 0.000 0.290 30 T C 1.388 176.098 174.700 0.016 0.000 1.018 30 T CA 0.021 62.124 62.100 0.005 0.000 1.075 30 T CB 1.093 69.917 68.868 -0.073 0.000 0.986 30 T HN 0.425 nan 8.240 nan 0.000 0.523 31 S N 3.506 119.238 115.700 0.053 0.000 2.540 31 S HA 0.314 4.784 4.470 0.000 0.000 0.218 31 S C 0.791 175.388 174.600 -0.005 0.000 0.977 31 S CA -0.687 57.520 58.200 0.012 0.000 0.918 31 S CB 0.160 63.362 63.200 0.003 0.000 0.806 31 S HN 0.555 nan 8.310 nan 0.000 0.496 32 R N 1.661 122.187 120.500 0.044 0.000 2.527 32 R HA 0.522 4.862 4.340 0.000 0.000 0.243 32 R C 0.270 176.608 176.300 0.063 0.000 1.206 32 R CA -0.605 55.495 56.100 -0.001 0.000 1.134 32 R CB 0.245 30.522 30.300 -0.038 0.000 1.347 32 R HN 0.293 nan 8.270 nan 0.000 0.580 33 R N 0.491 121.026 120.500 0.058 0.000 2.532 33 R HA 0.479 4.819 4.340 0.000 0.000 0.272 33 R C -0.252 176.091 176.300 0.072 0.000 1.032 33 R CA -0.710 55.430 56.100 0.068 0.000 1.089 33 R CB 0.530 30.915 30.300 0.142 0.000 1.098 33 R HN 0.341 nan 8.270 nan 0.000 0.526 34 L N 1.642 122.883 121.223 0.031 0.000 2.318 34 L HA 0.495 4.835 4.340 0.000 0.000 0.277 34 L C -0.222 176.803 176.870 0.258 0.000 1.008 34 L CA -0.687 54.159 54.840 0.010 0.000 0.846 34 L CB 1.671 43.497 42.059 -0.389 0.000 1.220 34 L HN 0.663 nan 8.230 nan 0.000 0.423 35 A N 3.307 126.298 122.820 0.286 0.000 2.337 35 A HA 0.855 5.175 4.320 0.000 0.000 0.331 35 A C -1.013 176.703 177.584 0.219 0.000 1.137 35 A CA -0.622 51.583 52.037 0.280 0.000 0.807 35 A CB 2.277 21.354 19.000 0.128 0.000 1.250 35 A HN 0.431 nan 8.150 nan 0.000 0.468 36 V N 3.003 122.886 119.914 -0.053 0.000 2.668 36 V HA 0.541 4.661 4.120 0.000 0.000 0.304 36 V C -1.342 174.639 176.094 -0.189 0.000 1.071 36 V CA -0.601 61.489 62.300 -0.349 0.000 0.894 36 V CB 1.510 32.655 31.823 -1.129 0.000 1.008 36 V HN 0.804 nan 8.190 nan 0.000 0.425 37 L N 6.582 127.745 121.223 -0.100 0.000 2.292 37 L HA 0.699 5.039 4.340 0.000 0.000 0.284 37 L C 0.510 177.334 176.870 -0.076 0.000 1.065 37 L CA -0.060 54.758 54.840 -0.036 0.000 0.806 37 L CB 1.738 43.835 42.059 0.065 0.000 1.175 37 L HN 0.883 nan 8.230 nan 0.000 0.431 38 T N -1.204 113.302 114.554 -0.080 0.000 2.924 38 T HA 0.717 5.067 4.350 0.000 0.000 0.291 38 T C -0.160 174.503 174.700 -0.062 0.000 1.045 38 T CA -0.690 61.359 62.100 -0.085 0.000 1.015 38 T CB 2.116 70.921 68.868 -0.105 0.000 1.103 38 T HN 0.608 nan 8.240 nan 0.000 0.496 39 T N -1.585 112.936 114.554 -0.055 0.000 2.942 39 T HA 0.586 4.936 4.350 0.000 0.000 0.289 39 T C -2.151 172.527 174.700 -0.037 0.000 1.044 39 T CA -2.127 59.948 62.100 -0.041 0.000 1.023 39 T CB 1.265 70.115 68.868 -0.030 0.000 1.123 39 T HN 0.297 nan 8.240 nan 0.000 0.512 40 P HA -0.108 nan 4.420 nan 0.000 0.220 40 P C 1.449 178.738 177.300 -0.018 0.000 1.144 40 P CA 0.836 63.923 63.100 -0.021 0.000 0.800 40 P CB 0.092 31.785 31.700 -0.013 0.000 0.772 41 Q N -0.470 119.319 119.800 -0.019 0.000 2.291 41 Q HA -0.035 4.305 4.340 0.000 0.000 0.205 41 Q C 0.169 176.157 176.000 -0.021 0.000 0.970 41 Q CA 0.626 56.420 55.803 -0.015 0.000 0.876 41 Q CB -0.784 27.946 28.738 -0.014 0.000 0.935 41 Q HN 0.061 nan 8.270 nan 0.000 0.455 42 V N 1.888 121.782 119.914 -0.034 0.000 2.488 42 V HA 0.139 4.259 4.120 0.000 0.000 0.277 42 V C 0.259 176.330 176.094 -0.038 0.000 1.046 42 V CA -0.193 62.080 62.300 -0.045 0.000 0.986 42 V CB 0.781 32.563 31.823 -0.068 0.000 0.989 42 V HN 0.350 nan 8.190 nan 0.000 0.475 43 S N 3.274 118.955 115.700 -0.032 0.000 2.552 43 S HA -0.005 4.465 4.470 0.000 0.000 0.289 43 S C 0.911 175.495 174.600 -0.027 0.000 1.304 43 S CA -0.342 57.846 58.200 -0.021 0.000 1.063 43 S CB 0.482 63.675 63.200 -0.010 0.000 0.848 43 S HN 0.740 nan 8.310 nan 0.000 0.499 44 D N 3.110 123.504 120.400 -0.010 0.000 2.149 44 D HA -0.137 4.503 4.640 0.000 0.000 0.194 44 D C 1.819 178.119 176.300 0.000 0.000 1.001 44 D CA 2.105 56.103 54.000 -0.003 0.000 0.849 44 D CB -0.630 40.178 40.800 0.014 0.000 0.939 44 D HN 0.788 nan 8.370 nan 0.000 0.449 45 T N 1.177 115.741 114.554 0.017 0.000 2.614 45 T HA -0.213 4.137 4.350 0.000 0.000 0.263 45 T C 1.939 176.582 174.700 -0.095 0.000 1.055 45 T CA 1.411 63.538 62.100 0.044 0.000 1.162 45 T CB -0.354 68.563 68.868 0.083 0.000 0.863 45 T HN 0.036 nan 8.240 nan 0.000 0.414 46 M N 1.411 120.950 119.600 -0.102 0.000 2.144 46 M HA -0.081 4.399 4.480 0.000 0.000 0.260 46 M C 2.156 178.332 176.300 -0.207 0.000 1.067 46 M CA 1.532 56.730 55.300 -0.170 0.000 1.095 46 M CB -0.541 31.995 32.600 -0.107 0.000 1.365 46 M HN 0.058 nan 8.290 nan 0.000 0.406 47 R N -0.412 120.004 120.500 -0.141 0.000 2.120 47 R HA -0.136 4.204 4.340 0.000 0.000 0.234 47 R C 1.929 178.147 176.300 -0.137 0.000 1.123 47 R CA 1.460 57.485 56.100 -0.125 0.000 0.975 47 R CB -0.082 30.172 30.300 -0.077 0.000 0.866 47 R HN 0.424 nan 8.270 nan 0.000 0.446 48 K N -0.768 119.537 120.400 -0.158 0.000 2.296 48 K HA 0.029 4.349 4.320 0.000 0.000 0.200 48 K C 1.819 178.210 176.600 -0.347 0.000 1.048 48 K CA 0.783 56.996 56.287 -0.124 0.000 0.966 48 K CB 0.231 32.781 32.500 0.083 0.000 0.754 48 K HN 0.157 nan 8.250 nan 0.000 0.466 49 A N 1.265 123.676 122.820 -0.682 0.000 1.929 49 A HA -0.061 4.259 4.320 0.000 0.000 0.216 49 A C 2.023 179.438 177.584 -0.283 0.000 1.176 49 A CA 0.862 52.432 52.037 -0.778 0.000 0.628 49 A CB -0.425 18.101 19.000 -0.789 0.000 0.816 49 A HN 0.130 nan 8.150 nan 0.000 0.444 50 L N -0.670 120.434 121.223 -0.198 0.000 2.042 50 L HA -0.223 4.117 4.340 0.000 0.000 0.210 50 L C 2.496 179.391 176.870 0.042 0.000 1.076 50 L CA 1.699 56.501 54.840 -0.063 0.000 0.749 50 L CB -0.476 41.481 42.059 -0.170 0.000 0.893 50 L HN 0.459 nan 8.230 nan 0.000 0.432 51 E N -0.253 119.939 120.200 -0.014 0.000 2.331 51 E HA -0.218 4.132 4.350 0.000 0.000 0.199 51 E C 2.042 178.679 176.600 0.060 0.000 1.008 51 E CA 0.663 57.086 56.400 0.039 0.000 0.843 51 E CB 0.183 29.896 29.700 0.023 0.000 0.761 51 E HN 0.389 nan 8.360 nan 0.000 0.507 52 I N -0.192 120.401 120.570 0.039 0.000 2.235 52 I HA -0.165 4.005 4.170 0.000 0.000 0.241 52 I C 2.219 178.355 176.117 0.031 0.000 1.085 52 I CA 0.915 62.243 61.300 0.048 0.000 1.378 52 I CB -0.985 37.047 38.000 0.053 0.000 1.076 52 I HN 0.025 nan 8.210 nan 0.000 0.415 53 V N 0.177 120.117 119.914 0.043 0.000 2.346 53 V HA -0.094 4.026 4.120 0.000 0.000 0.244 53 V C 0.969 177.012 176.094 -0.085 0.000 1.037 53 V CA 0.869 63.155 62.300 -0.023 0.000 1.029 53 V CB -0.526 31.291 31.823 -0.009 0.000 0.663 53 V HN 0.004 nan 8.190 nan 0.000 0.454 54 F N 0.759 120.677 119.950 -0.053 0.000 2.371 54 F HA 0.282 4.809 4.527 0.000 0.000 0.329 54 F C 1.450 177.243 175.800 -0.011 0.000 1.107 54 F CA -0.567 57.413 58.000 -0.034 0.000 1.137 54 F CB 0.357 39.336 39.000 -0.036 0.000 1.214 54 F HN -0.029 nan 8.300 nan 0.000 0.536 55 D N 0.369 120.865 120.400 0.159 0.000 2.120 55 D HA -0.059 4.581 4.640 0.000 0.000 0.202 55 D C 0.178 176.566 176.300 0.146 0.000 0.972 55 D CA 1.336 55.408 54.000 0.119 0.000 0.837 55 D CB 0.172 41.034 40.800 0.104 0.000 0.989 55 D HN 0.541 nan 8.370 nan 0.000 0.469 56 E N -0.038 120.279 120.200 0.195 0.000 2.227 56 E HA 0.429 4.779 4.350 0.000 0.000 0.268 56 E C -1.024 175.646 176.600 0.116 0.000 0.907 56 E CA -0.475 56.016 56.400 0.153 0.000 0.786 56 E CB 3.198 33.012 29.700 0.190 0.000 1.191 56 E HN -0.277 nan 8.360 nan 0.000 0.411 57 V N 4.410 124.354 119.914 0.050 0.000 2.384 57 V HA 0.192 4.312 4.120 0.000 0.000 0.257 57 V C -0.492 175.589 176.094 -0.022 0.000 0.969 57 V CA -0.505 61.783 62.300 -0.021 0.000 0.910 57 V CB -0.058 31.740 31.823 -0.041 0.000 1.150 57 V HN 0.572 nan 8.190 nan 0.000 0.481 58 I N 2.148 122.715 120.570 -0.004 0.000 2.683 58 I HA 0.126 4.296 4.170 0.000 0.000 0.286 58 I C 1.045 177.140 176.117 -0.037 0.000 1.175 58 I CA 1.302 62.599 61.300 -0.005 0.000 1.429 58 I CB 0.632 38.649 38.000 0.027 0.000 1.371 58 I HN 0.350 nan 8.210 nan 0.000 0.569 59 T N 6.184 120.711 114.554 -0.044 0.000 2.767 59 T HA 0.556 4.906 4.350 0.000 0.000 0.284 59 T C -0.328 174.319 174.700 -0.088 0.000 0.973 59 T CA -0.470 61.595 62.100 -0.060 0.000 0.996 59 T CB 0.863 69.701 68.868 -0.049 0.000 0.927 59 T HN 0.244 nan 8.240 nan 0.000 0.456 60 V N 3.520 123.370 119.914 -0.106 0.000 2.487 60 V HA 0.516 4.636 4.120 0.000 0.000 0.298 60 V C -0.526 175.499 176.094 -0.115 0.000 1.028 60 V CA -0.839 61.351 62.300 -0.184 0.000 0.860 60 V CB 1.857 33.530 31.823 -0.251 0.000 0.991 60 V HN 0.841 nan 8.190 nan 0.000 0.427 61 D N 3.666 124.004 120.400 -0.103 0.000 2.363 61 D HA 0.306 4.946 4.640 0.000 0.000 0.258 61 D C 0.955 177.264 176.300 0.015 0.000 1.259 61 D CA -0.505 53.475 54.000 -0.032 0.000 0.921 61 D CB 0.988 41.773 40.800 -0.027 0.000 1.201 61 D HN 0.521 nan 8.370 nan 0.000 0.524 62 I N -0.140 120.470 120.570 0.066 0.000 2.700 62 I HA -0.102 4.068 4.170 0.000 0.000 0.261 62 I C 1.254 177.527 176.117 0.260 0.000 1.219 62 I CA 0.579 61.982 61.300 0.171 0.000 1.463 62 I CB -0.145 37.968 38.000 0.189 0.000 1.092 62 I HN 0.253 nan 8.210 nan 0.000 0.452 63 L N 0.808 122.134 121.223 0.172 0.000 2.217 63 L HA -0.022 4.318 4.340 0.000 0.000 0.211 63 L C 1.132 178.074 176.870 0.119 0.000 1.107 63 L CA 0.563 55.531 54.840 0.213 0.000 0.783 63 L CB -0.704 41.417 42.059 0.104 0.000 0.919 63 L HN 0.335 nan 8.230 nan 0.000 0.442 64 D N 0.269 120.673 120.400 0.006 0.000 2.434 64 D HA -0.045 4.595 4.640 0.000 0.000 0.252 64 D C 1.034 177.095 176.300 -0.398 0.000 1.185 64 D CA 0.193 54.114 54.000 -0.132 0.000 0.886 64 D CB 1.477 42.236 40.800 -0.069 0.000 1.148 64 D HN -0.004 nan 8.370 nan 0.000 0.483 65 S N 2.660 117.999 115.700 -0.602 0.000 2.440 65 S HA -0.115 4.355 4.470 0.000 0.000 0.238 65 S C 1.827 176.232 174.600 -0.325 0.000 1.010 65 S CA 0.907 58.611 58.200 -0.826 0.000 0.972 65 S CB 0.058 63.021 63.200 -0.395 0.000 0.774 65 S HN 0.704 nan 8.310 nan 0.000 0.501 66 G N 0.944 109.640 108.800 -0.174 0.000 2.623 66 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 66 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 66 G C 0.242 175.150 174.900 0.013 0.000 1.138 66 G CA -0.181 44.887 45.100 -0.054 0.000 0.794 66 G HN 0.407 nan 8.290 nan 0.000 0.535 67 D N 0.890 121.308 120.400 0.030 0.000 2.389 67 D HA 0.074 4.714 4.640 0.000 0.000 0.247 67 D C 1.935 178.365 176.300 0.216 0.000 1.128 67 D CA 0.400 54.479 54.000 0.132 0.000 0.884 67 D CB 1.414 42.301 40.800 0.145 0.000 1.194 67 D HN 0.153 nan 8.370 nan 0.000 0.441 68 S N 3.513 119.374 115.700 0.267 0.000 2.372 68 S HA -0.279 4.191 4.470 0.000 0.000 0.227 68 S C 1.998 176.743 174.600 0.241 0.000 1.044 68 S CA 1.323 59.687 58.200 0.274 0.000 1.050 68 S CB -0.446 62.993 63.200 0.397 0.000 0.901 68 S HN 0.600 nan 8.310 nan 0.000 0.447 69 A N 1.691 124.694 122.820 0.305 0.000 1.930 69 A HA -0.063 4.257 4.320 0.000 0.000 0.217 69 A C 1.857 179.530 177.584 0.147 0.000 1.175 69 A CA 1.768 53.917 52.037 0.186 0.000 0.627 69 A CB -1.272 17.881 19.000 0.255 0.000 0.815 69 A HN 0.660 nan 8.150 nan 0.000 0.443 70 H N 0.174 119.307 119.070 0.105 0.000 2.315 70 H HA -0.261 4.295 4.556 0.000 0.000 0.284 70 H C 1.715 177.061 175.328 0.030 0.000 1.102 70 H CA 2.624 58.709 56.048 0.061 0.000 1.159 70 H CB -0.597 29.198 29.762 0.056 0.000 1.382 70 H HN 0.346 nan 8.280 nan 0.000 0.542 71 L N -0.813 120.451 121.223 0.069 0.000 2.151 71 L HA -0.294 4.046 4.340 0.000 0.000 0.215 71 L C 2.447 179.270 176.870 -0.079 0.000 1.084 71 L CA 2.026 56.857 54.840 -0.015 0.000 0.764 71 L CB -0.523 41.556 42.059 0.033 0.000 0.891 71 L HN 0.513 nan 8.230 nan 0.000 0.435 72 T N -0.602 113.911 114.554 -0.067 0.000 2.851 72 T HA -0.140 4.210 4.350 0.000 0.000 0.262 72 T C 1.757 176.398 174.700 -0.099 0.000 1.043 72 T CA 0.878 62.926 62.100 -0.087 0.000 1.140 72 T CB -0.262 68.554 68.868 -0.087 0.000 0.872 72 T HN 0.154 nan 8.240 nan 0.000 0.446 73 L N 1.204 122.363 121.223 -0.107 0.000 2.129 73 L HA -0.070 4.270 4.340 0.000 0.000 0.212 73 L C 2.109 178.893 176.870 -0.142 0.000 1.087 73 L CA 1.670 56.443 54.840 -0.113 0.000 0.757 73 L CB -0.798 41.191 42.059 -0.116 0.000 0.896 73 L HN 0.144 nan 8.230 nan 0.000 0.434 74 M N -0.510 118.973 119.600 -0.196 0.000 2.065 74 M HA -0.216 4.264 4.480 0.000 0.000 0.259 74 M C 2.336 178.576 176.300 -0.099 0.000 1.069 74 M CA 1.957 57.161 55.300 -0.161 0.000 1.110 74 M CB -1.130 31.372 32.600 -0.162 0.000 1.328 74 M HN 0.265 nan 8.290 nan 0.000 0.405 75 K N 0.860 121.205 120.400 -0.092 0.000 2.097 75 K HA -0.069 4.251 4.320 0.000 0.000 0.205 75 K C 0.278 176.838 176.600 -0.067 0.000 1.050 75 K CA 1.266 57.508 56.287 -0.075 0.000 0.938 75 K CB 0.181 32.632 32.500 -0.082 0.000 0.718 75 K HN 0.250 nan 8.250 nan 0.000 0.442 76 R N -0.227 120.230 120.500 -0.071 0.000 2.629 76 R HA 0.207 4.547 4.340 0.000 0.000 0.275 76 R C -2.383 173.884 176.300 -0.056 0.000 1.719 76 R CA -1.544 54.520 56.100 -0.060 0.000 1.472 76 R CB 1.394 31.657 30.300 -0.061 0.000 1.237 76 R HN 0.043 nan 8.270 nan 0.000 0.589 77 P HA -0.246 nan 4.420 nan 0.000 0.218 77 P C 1.145 178.425 177.300 -0.032 0.000 1.146 77 P CA 1.127 64.201 63.100 -0.043 0.000 0.813 77 P CB 0.330 32.008 31.700 -0.037 0.000 0.778 78 E N 0.211 120.392 120.200 -0.032 0.000 2.347 78 E HA -0.104 4.246 4.350 0.000 0.000 0.196 78 E C 1.000 177.581 176.600 -0.031 0.000 1.008 78 E CA 0.760 57.143 56.400 -0.028 0.000 0.852 78 E CB -0.940 28.743 29.700 -0.028 0.000 0.783 78 E HN 0.330 nan 8.360 nan 0.000 0.505 79 L N 1.522 122.723 121.223 -0.036 0.000 2.888 79 L HA 0.301 4.641 4.340 0.000 0.000 0.237 79 L C 1.711 178.569 176.870 -0.019 0.000 1.288 79 L CA -0.065 54.752 54.840 -0.037 0.000 1.110 79 L CB 0.049 42.078 42.059 -0.050 0.000 1.441 79 L HN 0.118 nan 8.230 nan 0.000 0.474 80 G N 0.273 109.066 108.800 -0.012 0.000 2.484 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 80 G C 1.423 176.335 174.900 0.020 0.000 1.219 80 G CA 0.735 45.839 45.100 0.007 0.000 0.791 80 G HN 0.191 nan 8.290 nan 0.000 0.550 81 V N 1.152 121.068 119.914 0.003 0.000 2.392 81 V HA -0.191 3.929 4.120 0.000 0.000 0.249 81 V C 3.150 179.257 176.094 0.020 0.000 1.059 81 V CA 2.321 64.623 62.300 0.004 0.000 1.051 81 V CB -1.039 30.770 31.823 -0.024 0.000 0.658 81 V HN 0.400 nan 8.190 nan 0.000 0.455 82 T N 0.695 115.250 114.554 0.002 0.000 2.674 82 T HA -0.142 4.208 4.350 0.000 0.000 0.265 82 T C 1.873 176.586 174.700 0.021 0.000 1.039 82 T CA 1.646 63.742 62.100 -0.007 0.000 1.150 82 T CB -0.332 68.511 68.868 -0.042 0.000 0.864 82 T HN 0.329 nan 8.240 nan 0.000 0.427 83 L N 0.669 121.911 121.223 0.032 0.000 2.141 83 L HA -0.085 4.255 4.340 0.000 0.000 0.209 83 L C 2.852 179.837 176.870 0.190 0.000 1.094 83 L CA 1.031 55.911 54.840 0.065 0.000 0.763 83 L CB -1.031 41.061 42.059 0.055 0.000 0.908 83 L HN 0.303 nan 8.230 nan 0.000 0.437 84 T N -0.534 114.136 114.554 0.194 0.000 2.821 84 T HA -0.202 4.148 4.350 0.000 0.000 0.267 84 T C 1.955 176.812 174.700 0.262 0.000 1.046 84 T CA 1.316 63.579 62.100 0.271 0.000 1.139 84 T CB -0.010 68.937 68.868 0.132 0.000 0.871 84 T HN 0.256 nan 8.240 nan 0.000 0.454 85 K N 0.895 121.386 120.400 0.152 0.000 2.097 85 K HA 0.063 4.383 4.320 0.000 0.000 0.205 85 K C 2.114 178.775 176.600 0.102 0.000 1.050 85 K CA 0.852 57.191 56.287 0.087 0.000 0.938 85 K CB -0.264 32.220 32.500 -0.027 0.000 0.718 85 K HN 0.275 nan 8.250 nan 0.000 0.442 86 L N 0.334 121.657 121.223 0.167 0.000 2.261 86 L HA -0.185 4.155 4.340 0.000 0.000 0.216 86 L C 1.734 178.853 176.870 0.416 0.000 1.114 86 L CA 1.112 56.141 54.840 0.316 0.000 0.777 86 L CB -0.588 41.582 42.059 0.186 0.000 0.910 86 L HN 0.341 nan 8.230 nan 0.000 0.440 87 H N -0.772 118.473 119.070 0.292 0.000 2.543 87 H HA -0.154 4.402 4.556 0.000 0.000 0.286 87 H C 2.391 177.806 175.328 0.144 0.000 1.037 87 H CA 1.333 57.441 56.048 0.101 0.000 1.250 87 H CB -0.127 29.669 29.762 0.056 0.000 1.373 87 H HN 0.623 nan 8.280 nan 0.000 0.580 88 C N -1.183 118.311 119.300 0.323 0.000 2.419 88 C HA -0.149 4.311 4.460 0.000 0.000 0.281 88 C C 2.371 177.624 174.990 0.438 0.000 1.336 88 C CA -0.129 59.086 59.018 0.327 0.000 1.770 88 C CB -1.151 26.689 27.740 0.167 0.000 1.929 88 C HN 0.665 nan 8.230 nan 0.000 0.509 89 W N 1.579 123.109 121.300 0.383 0.000 2.595 89 W HA 0.070 4.730 4.660 0.000 0.000 0.257 89 W C 2.120 178.723 176.519 0.139 0.000 1.267 89 W CA 1.093 58.675 57.345 0.396 0.000 1.300 89 W CB -0.385 29.295 29.460 0.366 0.000 1.120 89 W HN 0.408 nan 8.180 nan 0.000 0.618 90 S N 0.328 116.125 115.700 0.161 0.000 2.593 90 S HA 0.110 4.580 4.470 0.000 0.000 0.217 90 S C 0.986 175.635 174.600 0.081 0.000 0.966 90 S CA 0.069 58.269 58.200 0.000 0.000 0.914 90 S CB -0.168 62.895 63.200 -0.230 0.000 0.776 90 S HN 0.037 nan 8.310 nan 0.000 0.523 91 L N 3.190 124.505 121.223 0.154 0.000 2.533 91 L HA 0.099 4.439 4.340 0.000 0.000 0.239 91 L C 1.646 178.598 176.870 0.136 0.000 1.376 91 L CA -0.157 54.790 54.840 0.179 0.000 1.240 91 L CB -0.855 41.396 42.059 0.320 0.000 1.487 91 L HN 0.291 nan 8.230 nan 0.000 0.419 92 T N -3.442 111.147 114.554 0.059 0.000 3.139 92 T HA -0.176 4.174 4.350 0.000 0.000 0.267 92 T C 1.596 176.259 174.700 -0.063 0.000 1.164 92 T CA 0.475 62.587 62.100 0.021 0.000 1.075 92 T CB -0.124 68.759 68.868 0.026 0.000 0.904 92 T HN 0.613 nan 8.240 nan 0.000 0.540 93 Q N 0.009 119.702 119.800 -0.178 0.000 2.515 93 Q HA 0.029 4.369 4.340 0.000 0.000 0.212 93 Q C -0.492 175.162 176.000 -0.577 0.000 0.970 93 Q CA 0.400 55.975 55.803 -0.380 0.000 0.941 93 Q CB -0.591 27.843 28.738 -0.505 0.000 0.998 93 Q HN 0.702 nan 8.270 nan 0.000 0.518 94 Y N 0.301 120.578 120.300 -0.039 0.000 2.485 94 Y HA 0.206 4.756 4.550 0.000 0.000 0.345 94 Y C 1.376 177.228 175.900 -0.080 0.000 0.998 94 Y CA -0.384 57.678 58.100 -0.064 0.000 1.059 94 Y CB 2.049 40.462 38.460 -0.077 0.000 1.234 94 Y HN 0.044 nan 8.280 nan 0.000 0.461 95 S N 0.782 116.529 115.700 0.079 0.000 2.439 95 S HA 0.119 4.589 4.470 0.000 0.000 0.224 95 S C 0.241 174.835 174.600 -0.009 0.000 1.029 95 S CA 0.288 58.501 58.200 0.021 0.000 0.946 95 S CB 0.298 63.506 63.200 0.012 0.000 0.797 95 S HN 0.639 nan 8.310 nan 0.000 0.504 96 K N -0.457 119.938 120.400 -0.008 0.000 2.557 96 K HA 0.552 4.872 4.320 0.000 0.000 0.257 96 K C -2.075 174.519 176.600 -0.009 0.000 0.933 96 K CA -0.741 55.516 56.287 -0.050 0.000 0.820 96 K CB 1.687 34.227 32.500 0.066 0.000 1.330 96 K HN 0.324 nan 8.250 nan 0.000 0.432 97 C N 1.675 120.850 119.300 -0.209 0.000 3.080 97 C HA 0.646 5.106 4.460 0.000 0.000 0.307 97 C C -0.775 174.134 174.990 -0.135 0.000 1.311 97 C CA -0.881 58.069 59.018 -0.113 0.000 1.533 97 C CB 1.578 29.215 27.740 -0.172 0.000 1.970 97 C HN 0.528 nan 8.230 nan 0.000 0.467 98 V N 1.713 121.378 119.914 -0.414 0.000 2.378 98 V HA 0.378 4.498 4.120 0.000 0.000 0.288 98 V C -0.592 175.255 176.094 -0.413 0.000 1.016 98 V CA -0.141 61.825 62.300 -0.557 0.000 0.840 98 V CB 1.058 32.276 31.823 -1.008 0.000 0.994 98 V HN 0.731 nan 8.190 nan 0.000 0.431 99 F N 6.244 125.772 119.950 -0.704 0.000 2.384 99 F HA 0.729 5.256 4.527 0.000 0.000 0.338 99 F C 0.086 175.525 175.800 -0.601 0.000 1.103 99 F CA -0.300 57.222 58.000 -0.796 0.000 1.157 99 F CB 1.152 39.206 39.000 -1.577 0.000 1.167 99 F HN 0.353 nan 8.300 nan 0.000 0.529 100 M N 5.267 124.339 119.600 -0.880 0.000 2.206 100 M HA 0.191 4.671 4.480 0.000 0.000 0.272 100 M C -1.303 174.775 176.300 -0.370 0.000 1.012 100 M CA -0.869 54.189 55.300 -0.402 0.000 0.986 100 M CB 1.711 34.196 32.600 -0.192 0.000 1.740 100 M HN 0.435 nan 8.290 nan 0.000 0.472 101 D N 1.631 121.999 120.400 -0.053 0.000 2.419 101 D HA 0.101 4.741 4.640 0.000 0.000 0.236 101 D C 0.964 177.350 176.300 0.143 0.000 1.165 101 D CA 0.280 54.360 54.000 0.133 0.000 0.882 101 D CB 1.138 42.087 40.800 0.248 0.000 1.201 101 D HN 0.785 nan 8.370 nan 0.000 0.443 102 A N 1.807 124.778 122.820 0.251 0.000 2.125 102 A HA -0.165 4.155 4.320 0.000 0.000 0.219 102 A C 0.880 178.728 177.584 0.440 0.000 1.156 102 A CA 1.067 53.287 52.037 0.304 0.000 0.671 102 A CB -0.200 18.997 19.000 0.329 0.000 0.794 102 A HN 0.539 nan 8.150 nan 0.000 0.459 103 D N 0.206 120.887 120.400 0.468 0.000 2.706 103 D HA 0.120 4.760 4.640 0.000 0.000 0.236 103 D C 0.445 177.010 176.300 0.441 0.000 1.231 103 D CA 0.480 54.742 54.000 0.436 0.000 0.828 103 D CB -0.892 40.086 40.800 0.296 0.000 1.015 103 D HN 0.342 nan 8.370 nan 0.000 0.484 104 T N -2.787 111.980 114.554 0.355 0.000 2.910 104 T HA 0.689 5.039 4.350 0.000 0.000 0.287 104 T C -0.415 174.448 174.700 0.271 0.000 1.050 104 T CA -1.085 61.150 62.100 0.224 0.000 1.011 104 T CB 2.235 71.124 68.868 0.035 0.000 1.195 104 T HN 0.138 nan 8.240 nan 0.000 0.540 105 L N 1.109 122.420 121.223 0.146 0.000 2.493 105 L HA 0.609 4.949 4.340 0.000 0.000 0.265 105 L C -1.523 175.353 176.870 0.009 0.000 0.954 105 L CA -1.079 53.863 54.840 0.170 0.000 0.844 105 L CB 2.185 44.473 42.059 0.381 0.000 1.302 105 L HN 0.631 nan 8.230 nan 0.000 0.405 106 V N 5.673 125.579 119.914 -0.013 0.000 2.406 106 V HA 0.183 4.303 4.120 0.000 0.000 0.272 106 V C 0.525 176.536 176.094 -0.139 0.000 1.043 106 V CA -0.328 61.910 62.300 -0.104 0.000 0.915 106 V CB 1.526 33.269 31.823 -0.133 0.000 0.988 106 V HN 0.618 nan 8.190 nan 0.000 0.466 107 L N 4.487 125.561 121.223 -0.249 0.000 2.640 107 L HA 0.629 4.969 4.340 0.000 0.000 0.230 107 L C 0.706 177.190 176.870 -0.643 0.000 1.123 107 L CA 0.591 55.287 54.840 -0.240 0.000 0.900 107 L CB -0.249 41.771 42.059 -0.064 0.000 1.146 107 L HN 0.826 nan 8.230 nan 0.000 0.484 108 A N -1.077 121.207 122.820 -0.893 0.000 2.586 108 A HA 0.432 4.752 4.320 0.000 0.000 0.291 108 A C -0.852 176.478 177.584 -0.424 0.000 1.062 108 A CA -0.778 50.822 52.037 -0.728 0.000 0.666 108 A CB 0.341 19.174 19.000 -0.278 0.000 1.281 108 A HN 0.015 nan 8.150 nan 0.000 0.421 109 N N 0.117 118.733 118.700 -0.140 0.000 2.412 109 N HA 0.280 5.020 4.740 0.000 0.000 0.258 109 N C 0.501 176.030 175.510 0.032 0.000 1.236 109 N CA 0.828 53.878 53.050 0.000 0.000 0.882 109 N CB 0.070 38.598 38.487 0.068 0.000 1.066 109 N HN 0.724 nan 8.380 nan 0.000 0.465 110 I N -0.996 119.640 120.570 0.109 0.000 3.817 110 I HA 0.352 4.522 4.170 0.000 0.000 0.325 110 I C 0.035 176.336 176.117 0.307 0.000 1.550 110 I CA -0.423 61.012 61.300 0.226 0.000 1.100 110 I CB 0.468 38.619 38.000 0.251 0.000 1.216 110 I HN 0.301 nan 8.210 nan 0.000 0.481 111 D N 2.988 123.582 120.400 0.324 0.000 2.265 111 D HA -0.203 4.437 4.640 0.000 0.000 0.208 111 D C 1.547 178.061 176.300 0.356 0.000 0.977 111 D CA 1.738 56.003 54.000 0.440 0.000 0.871 111 D CB -0.008 40.990 40.800 0.330 0.000 0.925 111 D HN 0.673 nan 8.370 nan 0.000 0.485 112 D N 0.290 120.825 120.400 0.224 0.000 2.378 112 D HA -0.128 4.512 4.640 0.000 0.000 0.227 112 D C 2.043 178.376 176.300 0.055 0.000 1.012 112 D CA 0.046 54.140 54.000 0.157 0.000 0.905 112 D CB -0.403 40.483 40.800 0.143 0.000 0.895 112 D HN 0.291 nan 8.370 nan 0.000 0.532 113 L N -0.663 120.531 121.223 -0.047 0.000 2.275 113 L HA -0.027 4.313 4.340 0.000 0.000 0.215 113 L C 1.690 178.361 176.870 -0.331 0.000 1.119 113 L CA 0.496 55.162 54.840 -0.290 0.000 0.790 113 L CB -0.403 41.401 42.059 -0.424 0.000 0.919 113 L HN -0.082 nan 8.230 nan 0.000 0.443 114 F N 0.125 120.022 119.950 -0.087 0.000 2.722 114 F HA -0.109 4.418 4.527 0.000 0.000 0.298 114 F C 2.068 177.835 175.800 -0.055 0.000 1.175 114 F CA 0.636 58.581 58.000 -0.093 0.000 1.462 114 F CB -0.218 38.730 39.000 -0.087 0.000 1.111 114 F HN 0.129 nan 8.300 nan 0.000 0.592 115 E N -0.331 119.910 120.200 0.068 0.000 2.442 115 E HA 0.009 4.359 4.350 0.000 0.000 0.195 115 E C 0.836 177.445 176.600 0.015 0.000 1.030 115 E CA 0.038 56.468 56.400 0.050 0.000 0.869 115 E CB 0.313 30.037 29.700 0.040 0.000 0.857 115 E HN 0.235 nan 8.360 nan 0.000 0.505 116 R N 1.107 121.591 120.500 -0.027 0.000 2.553 116 R HA 0.360 4.700 4.340 0.000 0.000 0.263 116 R C 0.162 176.462 176.300 0.001 0.000 1.066 116 R CA -0.114 55.970 56.100 -0.026 0.000 1.135 116 R CB 0.645 30.902 30.300 -0.071 0.000 1.148 116 R HN 0.048 nan 8.270 nan 0.000 0.558 117 E N 0.364 120.579 120.200 0.026 0.000 2.316 117 E HA 0.158 4.508 4.350 0.000 0.000 0.258 117 E C -0.968 175.678 176.600 0.077 0.000 0.952 117 E CA -1.127 55.307 56.400 0.056 0.000 0.818 117 E CB 0.836 30.579 29.700 0.071 0.000 1.260 117 E HN 0.300 nan 8.360 nan 0.000 0.416 118 E N 1.697 121.972 120.200 0.125 0.000 3.601 118 E HA -0.185 4.165 4.350 0.000 0.000 0.255 118 E C -0.601 176.071 176.600 0.121 0.000 0.855 118 E CA 0.328 56.842 56.400 0.189 0.000 0.956 118 E CB -0.255 29.630 29.700 0.307 0.000 0.892 118 E HN 0.471 nan 8.360 nan 0.000 0.575 119 L N 3.280 124.472 121.223 -0.051 0.000 3.423 119 L HA -0.233 4.107 4.340 0.000 0.000 0.671 119 L C -1.090 175.672 176.870 -0.180 0.000 1.083 119 L CA 1.092 55.727 54.840 -0.342 0.000 1.201 119 L CB -1.713 39.903 42.059 -0.738 0.000 1.578 119 L HN 0.536 nan 8.230 nan 0.000 0.839 120 S N 1.546 117.155 115.700 -0.150 0.000 2.552 120 S HA 0.930 5.400 4.470 0.000 0.000 0.314 120 S C 0.191 174.705 174.600 -0.144 0.000 1.099 120 S CA 0.105 58.286 58.200 -0.031 0.000 1.070 120 S CB 2.026 65.218 63.200 -0.014 0.000 0.998 120 S HN 0.936 nan 8.310 nan 0.000 0.474 121 A N 2.065 124.797 122.820 -0.146 0.000 2.588 121 A HA 0.962 5.282 4.320 0.000 0.000 0.290 121 A C -0.867 176.715 177.584 -0.003 0.000 1.136 121 A CA -0.670 51.254 52.037 -0.188 0.000 0.681 121 A CB 0.662 19.382 19.000 -0.466 0.000 1.282 121 A HN 0.975 nan 8.150 nan 0.000 0.421 122 A N 0.559 123.413 122.820 0.056 0.000 2.269 122 A HA 0.886 5.206 4.320 0.000 0.000 0.319 122 A C -2.586 175.102 177.584 0.173 0.000 1.110 122 A CA -1.788 50.381 52.037 0.220 0.000 0.847 122 A CB 0.237 19.401 19.000 0.274 0.000 1.161 122 A HN 0.583 nan 8.150 nan 0.000 0.497 123 P HA 0.209 nan 4.420 nan 0.000 0.276 123 P C -1.166 176.289 177.300 0.259 0.000 1.244 123 P CA -0.113 63.163 63.100 0.292 0.000 0.801 123 P CB 0.790 32.718 31.700 0.381 0.000 1.006 124 D N 1.464 121.978 120.400 0.189 0.000 2.249 124 D HA 0.234 4.874 4.640 0.000 0.000 0.246 124 D C -1.604 174.796 176.300 0.167 0.000 1.114 124 D CA -2.440 51.677 54.000 0.195 0.000 0.854 124 D CB 0.700 41.587 40.800 0.146 0.000 1.132 124 D HN 0.066 nan 8.370 nan 0.000 0.461 125 P HA -0.033 nan 4.420 nan 0.000 0.221 125 P C 1.041 178.392 177.300 0.084 0.000 1.145 125 P CA 0.843 63.995 63.100 0.088 0.000 0.795 125 P CB 0.296 32.083 31.700 0.144 0.000 0.775 126 G N -1.620 107.257 108.800 0.128 0.000 2.616 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 126 G C -0.205 174.831 174.900 0.227 0.000 1.284 126 G CA 0.062 45.257 45.100 0.158 0.000 0.823 126 G HN 0.257 nan 8.290 nan 0.000 0.569 127 W N 3.281 124.607 121.300 0.044 0.000 2.374 127 W HA 0.383 5.044 4.660 0.000 0.000 0.302 127 W C -1.894 174.670 176.519 0.076 0.000 0.942 127 W CA -2.300 55.071 57.345 0.044 0.000 1.666 127 W CB 1.291 30.770 29.460 0.032 0.000 1.593 127 W HN 0.189 nan 8.180 nan 0.000 0.412 128 P HA -0.203 nan 4.420 nan 0.000 0.229 128 P C 0.447 177.907 177.300 0.266 0.000 1.147 128 P CA 1.354 64.537 63.100 0.137 0.000 0.766 128 P CB 0.292 32.007 31.700 0.024 0.000 0.775 129 D N -1.316 119.259 120.400 0.293 0.000 2.368 129 D HA 0.106 4.746 4.640 0.000 0.000 0.218 129 D C 0.033 176.692 176.300 0.597 0.000 1.112 129 D CA 0.024 54.284 54.000 0.435 0.000 0.834 129 D CB -0.080 40.895 40.800 0.292 0.000 0.953 129 D HN 0.137 nan 8.370 nan 0.000 0.505 130 C N 0.671 120.257 119.300 0.476 0.000 2.561 130 C HA 0.593 5.054 4.460 0.000 0.000 0.319 130 C C -0.294 174.616 174.990 -0.134 0.000 1.198 130 C CA -1.124 57.998 59.018 0.173 0.000 1.665 130 C CB 0.462 28.285 27.740 0.139 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.119 120.762 119.950 -0.512 0.000 2.397 131 F HA 0.460 4.987 4.527 0.000 0.000 0.331 131 F C 0.156 175.762 175.800 -0.323 0.000 1.090 131 F CA -0.985 56.516 58.000 -0.833 0.000 1.065 131 F CB 0.433 38.513 39.000 -1.534 0.000 1.184 131 F HN 0.569 nan 8.300 nan 0.000 0.499 132 N N 1.670 120.384 118.700 0.024 0.000 2.401 132 N HA 0.005 4.745 4.740 0.000 0.000 0.255 132 N C 0.489 176.113 175.510 0.189 0.000 1.110 132 N CA 0.101 53.207 53.050 0.094 0.000 0.949 132 N CB 0.963 39.553 38.487 0.172 0.000 1.110 132 N HN 0.882 nan 8.380 nan 0.000 0.490 133 S N 2.136 117.933 115.700 0.163 0.000 2.881 133 S HA 0.009 4.479 4.470 0.000 0.000 0.228 133 S C 1.500 176.278 174.600 0.297 0.000 0.965 133 S CA 0.029 58.408 58.200 0.299 0.000 0.998 133 S CB -0.168 63.120 63.200 0.147 0.000 0.795 133 S HN 0.635 nan 8.310 nan 0.000 0.518 134 G N 0.383 109.258 108.800 0.125 0.000 2.464 134 G HA2 0.265 4.225 3.960 0.000 0.000 0.217 134 G HA3 0.265 4.225 3.960 0.000 0.000 0.217 134 G C 0.161 174.977 174.900 -0.141 0.000 1.138 134 G CA 0.397 45.406 45.100 -0.151 0.000 0.793 134 G HN 0.533 nan 8.290 nan 0.000 0.539 135 V N 0.828 120.711 119.914 -0.051 0.000 2.610 135 V HA 0.561 4.681 4.120 0.000 0.000 0.298 135 V C -1.319 174.752 176.094 -0.039 0.000 1.067 135 V CA -0.868 61.358 62.300 -0.122 0.000 0.894 135 V CB 1.337 33.094 31.823 -0.109 0.000 1.015 135 V HN 0.350 nan 8.190 nan 0.000 0.432 136 F N 3.423 123.292 119.950 -0.136 0.000 2.645 136 F HA 0.941 5.468 4.527 0.000 0.000 0.310 136 F C -1.145 174.509 175.800 -0.244 0.000 1.102 136 F CA -1.411 56.444 58.000 -0.243 0.000 0.952 136 F CB 1.657 40.457 39.000 -0.334 0.000 1.326 136 F HN 0.126 nan 8.300 nan 0.000 0.456 137 V N 3.132 123.053 119.914 0.011 0.000 2.398 137 V HA 0.587 4.707 4.120 0.000 0.000 0.286 137 V C -0.771 175.423 176.094 0.167 0.000 1.026 137 V CA -0.727 61.553 62.300 -0.034 0.000 0.868 137 V CB 0.831 32.551 31.823 -0.172 0.000 0.982 137 V HN 0.945 nan 8.190 nan 0.000 0.443 138 Y N 2.278 122.505 120.300 -0.122 0.000 2.677 138 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 138 Y C -0.791 175.077 175.900 -0.053 0.000 1.154 138 Y CA -1.514 56.535 58.100 -0.085 0.000 1.070 138 Y CB 2.004 40.293 38.460 -0.285 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.455 123.201 119.800 -0.090 0.000 2.368 139 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 139 Q C -2.721 173.217 176.000 -0.104 0.000 1.009 139 Q CA -2.499 53.226 55.803 -0.130 0.000 0.818 139 Q CB 1.934 30.721 28.738 0.082 0.000 1.239 139 Q HN 0.355 nan 8.270 nan 0.000 0.464 140 P HA -0.048 nan 4.420 nan 0.000 0.265 140 P C -0.775 176.642 177.300 0.194 0.000 1.193 140 P CA 0.179 63.257 63.100 -0.036 0.000 0.765 140 P CB 1.013 32.668 31.700 -0.075 0.000 0.823 141 S N 2.291 118.215 115.700 0.373 0.000 2.605 141 S HA 0.092 4.562 4.470 0.000 0.000 0.279 141 S C 0.485 175.249 174.600 0.273 0.000 1.166 141 S CA -0.701 57.663 58.200 0.274 0.000 0.975 141 S CB 1.091 64.449 63.200 0.263 0.000 1.111 141 S HN 0.176 nan 8.310 nan 0.000 0.465 142 V N 4.961 124.992 119.914 0.195 0.000 2.568 142 V HA -0.105 4.015 4.120 0.000 0.000 0.253 142 V C 1.778 177.991 176.094 0.198 0.000 1.072 142 V CA 2.787 65.209 62.300 0.204 0.000 1.084 142 V CB -0.501 31.405 31.823 0.139 0.000 0.676 142 V HN 0.933 nan 8.190 nan 0.000 0.469 143 E N -0.319 119.962 120.200 0.134 0.000 2.016 143 E HA -0.148 4.202 4.350 0.000 0.000 0.190 143 E C 2.237 178.855 176.600 0.031 0.000 0.985 143 E CA 1.808 58.255 56.400 0.078 0.000 0.802 143 E CB -0.572 29.167 29.700 0.066 0.000 0.762 143 E HN 0.562 nan 8.360 nan 0.000 0.448 144 T N 0.633 115.206 114.554 0.030 0.000 2.721 144 T HA -0.260 4.090 4.350 0.000 0.000 0.268 144 T C 1.550 176.055 174.700 -0.325 0.000 1.038 144 T CA 1.655 63.664 62.100 -0.152 0.000 1.145 144 T CB -0.475 68.327 68.868 -0.110 0.000 0.858 144 T HN 0.242 nan 8.240 nan 0.000 0.459 145 Y N 2.761 122.935 120.300 -0.210 0.000 2.114 145 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 145 Y C 2.288 178.082 175.900 -0.178 0.000 1.143 145 Y CA 1.304 59.293 58.100 -0.185 0.000 1.135 145 Y CB -0.630 37.836 38.460 0.010 0.000 0.980 145 Y HN 0.144 nan 8.280 nan 0.000 0.499 146 N N 0.142 118.732 118.700 -0.183 0.000 2.223 146 N HA -0.179 4.561 4.740 0.000 0.000 0.185 146 N C 1.715 177.109 175.510 -0.193 0.000 1.016 146 N CA 1.327 54.245 53.050 -0.220 0.000 0.863 146 N CB -0.265 38.204 38.487 -0.030 0.000 0.983 146 N HN 0.537 nan 8.380 nan 0.000 0.429 147 Q N 1.073 120.773 119.800 -0.166 0.000 2.002 147 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 147 Q C 2.482 178.420 176.000 -0.105 0.000 0.988 147 Q CA 0.984 56.742 55.803 -0.076 0.000 0.843 147 Q CB -0.697 28.041 28.738 -0.001 0.000 0.908 147 Q HN 0.414 nan 8.270 nan 0.000 0.420 148 L N 0.124 121.081 121.223 -0.443 0.000 2.012 148 L HA -0.236 4.104 4.340 0.000 0.000 0.210 148 L C 2.476 179.171 176.870 -0.292 0.000 1.073 148 L CA 0.630 55.172 54.840 -0.497 0.000 0.748 148 L CB -0.637 40.960 42.059 -0.771 0.000 0.891 148 L HN 0.184 nan 8.230 nan 0.000 0.431 149 L N -0.434 120.547 121.223 -0.403 0.000 2.021 149 L HA -0.317 4.023 4.340 0.000 0.000 0.215 149 L C 2.735 179.516 176.870 -0.147 0.000 1.074 149 L CA 1.961 56.598 54.840 -0.337 0.000 0.760 149 L CB -1.116 40.655 42.059 -0.481 0.000 0.889 149 L HN 0.362 nan 8.230 nan 0.000 0.433 150 H N -0.806 118.158 119.070 -0.177 0.000 2.290 150 H HA -0.124 4.432 4.556 0.000 0.000 0.298 150 H C 2.207 177.487 175.328 -0.080 0.000 1.087 150 H CA 2.276 58.261 56.048 -0.106 0.000 1.291 150 H CB -0.135 29.580 29.762 -0.078 0.000 1.369 150 H HN 0.174 nan 8.280 nan 0.000 0.492 151 V N 1.699 121.737 119.914 0.206 0.000 2.282 151 V HA -0.328 3.792 4.120 0.000 0.000 0.249 151 V C 3.144 179.252 176.094 0.022 0.000 1.057 151 V CA 1.932 64.317 62.300 0.142 0.000 1.032 151 V CB -1.456 30.456 31.823 0.147 0.000 0.645 151 V HN 0.616 nan 8.190 nan 0.000 0.447 152 A N -0.464 122.333 122.820 -0.040 0.000 1.865 152 A HA -0.295 4.025 4.320 0.000 0.000 0.217 152 A C 2.583 180.117 177.584 -0.083 0.000 1.191 152 A CA 2.599 54.591 52.037 -0.075 0.000 0.623 152 A CB -1.041 17.893 19.000 -0.110 0.000 0.826 152 A HN 0.507 nan 8.150 nan 0.000 0.444 153 S N -0.959 114.671 115.700 -0.117 0.000 2.370 153 S HA -0.226 4.244 4.470 0.000 0.000 0.226 153 S C 2.027 176.545 174.600 -0.137 0.000 1.033 153 S CA 1.984 60.098 58.200 -0.144 0.000 1.011 153 S CB -0.301 62.775 63.200 -0.207 0.000 0.852 153 S HN 0.617 nan 8.310 nan 0.000 0.457 154 E N 0.493 120.607 120.200 -0.142 0.000 2.046 154 E HA -0.078 4.272 4.350 0.000 0.000 0.190 154 E C 2.062 178.638 176.600 -0.040 0.000 0.982 154 E CA 1.539 57.883 56.400 -0.092 0.000 0.800 154 E CB 0.031 29.714 29.700 -0.029 0.000 0.756 154 E HN 0.822 nan 8.360 nan 0.000 0.449 155 Q N -1.562 118.226 119.800 -0.019 0.000 2.164 155 Q HA 0.327 4.667 4.340 0.000 0.000 0.226 155 Q C 0.875 176.868 176.000 -0.012 0.000 0.813 155 Q CA 0.054 55.852 55.803 -0.008 0.000 0.978 155 Q CB 1.281 30.026 28.738 0.011 0.000 1.149 155 Q HN 0.188 nan 8.270 nan 0.000 0.489 156 G N 2.171 110.953 108.800 -0.030 0.000 2.633 156 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 156 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 156 G C -0.502 174.370 174.900 -0.048 0.000 1.310 156 G CA 0.015 45.089 45.100 -0.043 0.000 0.914 156 G HN 0.352 nan 8.290 nan 0.000 0.569 157 S N -0.522 115.132 115.700 -0.078 0.000 2.462 157 S HA 0.581 5.051 4.470 0.000 0.000 0.294 157 S C 1.141 175.677 174.600 -0.107 0.000 1.144 157 S CA 0.414 58.522 58.200 -0.153 0.000 1.088 157 S CB 0.562 63.638 63.200 -0.207 0.000 1.009 157 S HN 1.590 nan 8.310 nan 0.000 0.484 158 F N 3.361 123.266 119.950 -0.075 0.000 2.699 158 F HA 0.256 4.783 4.527 0.000 0.000 0.298 158 F C 0.938 176.684 175.800 -0.091 0.000 1.154 158 F CA 0.420 58.367 58.000 -0.089 0.000 1.457 158 F CB -0.190 38.743 39.000 -0.112 0.000 1.106 158 F HN 0.568 nan 8.300 nan 0.000 0.585 159 D N -1.435 118.823 120.400 -0.237 0.000 2.594 159 D HA 0.181 4.821 4.640 0.000 0.000 0.256 159 D C 1.634 177.856 176.300 -0.130 0.000 1.393 159 D CA 0.197 54.120 54.000 -0.128 0.000 0.797 159 D CB -0.183 40.492 40.800 -0.207 0.000 1.110 159 D HN 0.330 nan 8.370 nan 0.000 0.495 160 G N -0.235 108.490 108.800 -0.125 0.000 2.196 160 G HA2 -0.203 3.757 3.960 0.000 0.000 0.268 160 G HA3 -0.203 3.757 3.960 0.000 0.000 0.268 160 G C 0.661 175.501 174.900 -0.101 0.000 0.975 160 G CA 0.520 45.566 45.100 -0.090 0.000 0.648 160 G HN 0.877 nan 8.290 nan 0.000 0.538 161 G N -0.735 107.976 108.800 -0.149 0.000 3.016 161 G HA2 0.573 4.533 3.960 0.000 0.000 0.270 161 G HA3 0.573 4.533 3.960 0.000 0.000 0.270 161 G C 0.680 175.488 174.900 -0.153 0.000 1.352 161 G CA 0.673 45.700 45.100 -0.122 0.000 1.060 161 G HN 0.318 nan 8.290 nan 0.000 0.538 162 D N -1.271 119.064 120.400 -0.108 0.000 2.234 162 D HA -0.161 4.479 4.640 0.000 0.000 0.205 162 D C 1.774 177.976 176.300 -0.164 0.000 0.962 162 D CA 0.726 54.661 54.000 -0.108 0.000 0.855 162 D CB -0.049 40.721 40.800 -0.050 0.000 0.951 162 D HN 0.508 nan 8.370 nan 0.000 0.500 163 Q N 0.911 120.601 119.800 -0.184 0.000 2.170 163 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 163 Q C 2.190 177.911 176.000 -0.466 0.000 0.976 163 Q CA 1.683 57.323 55.803 -0.271 0.000 0.858 163 Q CB -0.253 28.363 28.738 -0.203 0.000 0.907 163 Q HN 0.399 nan 8.270 nan 0.000 0.433 164 G N 0.851 109.279 108.800 -0.620 0.000 2.394 164 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 164 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 164 G C 1.280 175.804 174.900 -0.627 0.000 1.165 164 G CA 0.638 45.021 45.100 -1.196 0.000 0.784 164 G HN 0.350 nan 8.290 nan 0.000 0.535 165 L N 0.673 121.690 121.223 -0.343 0.000 1.988 165 L HA 0.173 4.513 4.340 0.000 0.000 0.207 165 L C 2.676 179.518 176.870 -0.046 0.000 1.071 165 L CA 1.361 56.111 54.840 -0.151 0.000 0.744 165 L CB -0.689 41.293 42.059 -0.128 0.000 0.893 165 L HN 0.163 nan 8.230 nan 0.000 0.433 166 L N 0.062 121.250 121.223 -0.059 0.000 2.263 166 L HA -0.243 4.097 4.340 0.000 0.000 0.216 166 L C 2.110 179.137 176.870 0.261 0.000 1.111 166 L CA 1.103 56.022 54.840 0.131 0.000 0.773 166 L CB -0.711 41.370 42.059 0.036 0.000 0.906 166 L HN 0.481 nan 8.230 nan 0.000 0.439 167 N N -1.159 117.486 118.700 -0.092 0.000 2.409 167 N HA -0.050 4.690 4.740 0.000 0.000 0.174 167 N C 1.698 177.318 175.510 0.182 0.000 1.037 167 N CA 1.072 54.059 53.050 -0.105 0.000 0.898 167 N CB 0.325 38.638 38.487 -0.289 0.000 1.010 167 N HN 0.229 nan 8.380 nan 0.000 0.445 168 T N 0.345 115.003 114.554 0.174 0.000 2.942 168 T HA -0.017 4.333 4.350 0.000 0.000 0.265 168 T C 1.480 176.253 174.700 0.122 0.000 1.062 168 T CA 0.470 62.672 62.100 0.170 0.000 1.139 168 T CB -0.058 68.899 68.868 0.148 0.000 0.883 168 T HN 0.140 nan 8.240 nan 0.000 0.468 169 F N 1.418 121.373 119.950 0.008 0.000 2.049 169 F HA 0.216 4.744 4.527 0.000 0.000 0.288 169 F C 0.324 176.042 175.800 -0.137 0.000 1.141 169 F CA 0.467 58.377 58.000 -0.150 0.000 1.165 169 F CB -0.237 38.577 39.000 -0.309 0.000 1.012 169 F HN 0.007 nan 8.300 nan 0.000 0.475 170 F N 2.772 123.008 119.950 0.477 0.000 2.662 170 F HA 0.111 4.638 4.527 0.000 0.000 0.365 170 F C 1.165 177.182 175.800 0.362 0.000 1.222 170 F CA -0.134 58.099 58.000 0.388 0.000 1.315 170 F CB -1.305 37.947 39.000 0.419 0.000 1.711 170 F HN 0.223 nan 8.300 nan 0.000 0.651 171 N N -1.604 117.269 118.700 0.288 0.000 2.362 171 N HA -0.024 4.716 4.740 0.000 0.000 0.211 171 N C 0.509 176.173 175.510 0.258 0.000 1.170 171 N CA 0.062 53.271 53.050 0.266 0.000 0.828 171 N CB 0.116 38.677 38.487 0.124 0.000 1.034 171 N HN 0.204 nan 8.380 nan 0.000 0.475 172 S N -0.734 115.150 115.700 0.307 0.000 2.540 172 S HA 0.011 4.481 4.470 0.000 0.000 0.222 172 S C 0.878 175.656 174.600 0.296 0.000 1.008 172 S CA -0.810 57.530 58.200 0.233 0.000 0.939 172 S CB -0.262 63.036 63.200 0.162 0.000 0.865 172 S HN 0.565 nan 8.310 nan 0.000 0.499 173 W N 3.430 124.885 121.300 0.258 0.000 2.321 173 W HA -0.225 4.435 4.660 0.000 0.000 0.306 173 W C 2.248 178.968 176.519 0.336 0.000 1.217 173 W CA 1.809 59.315 57.345 0.268 0.000 1.257 173 W CB -0.448 29.197 29.460 0.307 0.000 1.145 173 W HN 0.277 nan 8.180 nan 0.000 0.509 174 A N -0.689 122.335 122.820 0.340 0.000 1.969 174 A HA -0.159 4.161 4.320 0.000 0.000 0.218 174 A C 1.847 179.414 177.584 -0.028 0.000 1.169 174 A CA 2.398 54.486 52.037 0.085 0.000 0.635 174 A CB -1.312 17.895 19.000 0.344 0.000 0.810 174 A HN 0.409 nan 8.150 nan 0.000 0.445 175 T N -4.644 109.918 114.554 0.012 0.000 3.129 175 T HA 0.376 4.726 4.350 0.000 0.000 0.267 175 T C 0.115 174.777 174.700 -0.063 0.000 1.018 175 T CA 0.336 62.416 62.100 -0.034 0.000 0.903 175 T CB 0.159 69.034 68.868 0.013 0.000 1.067 175 T HN 0.097 nan 8.240 nan 0.000 0.549 176 T N 2.437 116.945 114.554 -0.076 0.000 2.993 176 T HA 0.461 4.811 4.350 0.000 0.000 0.312 176 T C -1.539 173.109 174.700 -0.087 0.000 1.115 176 T CA -0.449 61.614 62.100 -0.061 0.000 1.027 176 T CB 1.655 70.528 68.868 0.008 0.000 1.116 176 T HN 0.227 nan 8.240 nan 0.000 0.464 177 D N 1.750 122.097 120.400 -0.087 0.000 3.908 177 D HA -0.141 4.499 4.640 0.000 0.000 0.237 177 D C 0.585 176.805 176.300 -0.135 0.000 1.091 177 D CA 0.046 54.002 54.000 -0.073 0.000 1.147 177 D CB -0.347 40.452 40.800 -0.003 0.000 0.857 177 D HN 0.563 nan 8.370 nan 0.000 0.410 178 I N 3.352 123.800 120.570 -0.204 0.000 2.700 178 I HA -0.146 4.024 4.170 0.000 0.000 0.261 178 I C 2.341 178.398 176.117 -0.099 0.000 1.219 178 I CA 1.247 62.370 61.300 -0.294 0.000 1.463 178 I CB -0.044 37.806 38.000 -0.250 0.000 1.092 178 I HN 0.319 nan 8.210 nan 0.000 0.452 179 R N -0.076 120.400 120.500 -0.039 0.000 2.280 179 R HA -0.024 4.316 4.340 0.000 0.000 0.207 179 R C 1.385 177.718 176.300 0.056 0.000 1.043 179 R CA 0.615 56.722 56.100 0.011 0.000 1.006 179 R CB -0.018 30.287 30.300 0.007 0.000 0.885 179 R HN 0.313 nan 8.270 nan 0.000 0.467 180 K N -0.329 120.127 120.400 0.093 0.000 2.410 180 K HA 0.046 4.366 4.320 0.000 0.000 0.200 180 K C -0.540 176.284 176.600 0.374 0.000 1.023 180 K CA 0.041 56.438 56.287 0.183 0.000 1.149 180 K CB 0.428 33.045 32.500 0.196 0.000 0.859 180 K HN 0.068 nan 8.250 nan 0.000 0.514 181 H N 0.988 120.117 119.070 0.099 0.000 2.746 181 H HA 0.214 4.770 4.556 0.000 0.000 0.269 181 H C -0.402 175.044 175.328 0.197 0.000 1.248 181 H CA -0.447 55.731 56.048 0.217 0.000 1.258 181 H CB 0.044 29.802 29.762 -0.006 0.000 1.441 181 H HN -0.034 nan 8.280 nan 0.000 0.508 182 L N 4.547 125.926 121.223 0.260 0.000 2.485 182 L HA 0.133 4.473 4.340 0.000 0.000 0.275 182 L C -1.820 175.211 176.870 0.267 0.000 1.207 182 L CA -1.657 53.251 54.840 0.114 0.000 0.855 182 L CB 0.329 42.382 42.059 -0.011 0.000 1.114 182 L HN 0.367 nan 8.230 nan 0.000 0.485 183 P HA -0.023 nan 4.420 nan 0.000 0.271 183 P C 0.433 177.986 177.300 0.423 0.000 1.216 183 P CA -0.044 63.284 63.100 0.381 0.000 0.771 183 P CB 0.404 32.334 31.700 0.384 0.000 0.864 184 F N 3.950 124.002 119.950 0.170 0.000 2.214 184 F HA -0.238 4.289 4.527 0.000 0.000 0.302 184 F C 1.591 177.454 175.800 0.105 0.000 1.063 184 F CA 1.017 59.097 58.000 0.135 0.000 1.319 184 F CB -0.031 39.028 39.000 0.099 0.000 1.046 184 F HN 0.287 nan 8.300 nan 0.000 0.505 185 I N -2.891 117.728 120.570 0.082 0.000 3.550 185 I HA -0.160 4.010 4.170 0.000 0.000 0.295 185 I C 0.901 176.868 176.117 -0.249 0.000 1.291 185 I CA 0.703 61.924 61.300 -0.132 0.000 1.298 185 I CB -0.957 36.971 38.000 -0.120 0.000 1.026 185 I HN 0.076 nan 8.210 nan 0.000 0.491 186 Y N 0.811 121.063 120.300 -0.079 0.000 2.478 186 Y HA 0.192 4.742 4.550 0.000 0.000 0.261 186 Y C 1.692 177.510 175.900 -0.137 0.000 1.127 186 Y CA 0.189 58.239 58.100 -0.083 0.000 1.288 186 Y CB 0.258 38.697 38.460 -0.035 0.000 1.084 186 Y HN 0.276 nan 8.280 nan 0.000 0.530 187 N N 0.418 119.076 118.700 -0.070 0.000 2.387 187 N HA 0.019 4.759 4.740 0.000 0.000 0.259 187 N C -0.919 174.368 175.510 -0.372 0.000 1.369 187 N CA -0.077 52.880 53.050 -0.156 0.000 0.867 187 N CB 0.102 38.562 38.487 -0.044 0.000 1.341 187 N HN 0.085 nan 8.380 nan 0.000 0.495 188 L N 2.758 123.647 121.223 -0.557 0.000 2.654 188 L HA 0.118 4.458 4.340 0.000 0.000 0.271 188 L C 0.430 176.999 176.870 -0.502 0.000 1.169 188 L CA 0.052 54.400 54.840 -0.820 0.000 0.947 188 L CB -0.250 41.507 42.059 -0.504 0.000 1.232 188 L HN 0.237 nan 8.230 nan 0.000 0.486 189 S N 2.788 118.252 115.700 -0.393 0.000 2.531 189 S HA 0.164 4.634 4.470 0.000 0.000 0.279 189 S C 1.083 175.538 174.600 -0.241 0.000 1.305 189 S CA -0.079 58.011 58.200 -0.183 0.000 1.058 189 S CB 0.640 63.838 63.200 -0.004 0.000 0.899 189 S HN 0.894 nan 8.310 nan 0.000 0.493 190 S N 3.344 118.826 115.700 -0.364 0.000 2.881 190 S HA 0.033 4.503 4.470 0.000 0.000 0.228 190 S C 1.107 175.323 174.600 -0.641 0.000 0.965 190 S CA 0.349 58.167 58.200 -0.636 0.000 0.998 190 S CB -1.255 61.526 63.200 -0.699 0.000 0.795 190 S HN 0.936 nan 8.310 nan 0.000 0.518 191 I N -3.499 116.816 120.570 -0.425 0.000 3.718 191 I HA 0.255 4.425 4.170 0.000 0.000 0.297 191 I C 1.764 177.632 176.117 -0.415 0.000 1.220 191 I CA -0.040 60.919 61.300 -0.567 0.000 1.381 191 I CB -0.362 37.395 38.000 -0.405 0.000 1.238 191 I HN 0.119 nan 8.210 nan 0.000 0.448 192 S N 2.389 118.027 115.700 -0.104 0.000 2.474 192 S HA -0.012 4.458 4.470 0.000 0.000 0.235 192 S C 1.809 176.498 174.600 0.148 0.000 0.997 192 S CA 1.536 59.805 58.200 0.115 0.000 0.949 192 S CB -0.577 62.840 63.200 0.362 0.000 0.766 192 S HN 0.662 nan 8.310 nan 0.000 0.517 193 I N -0.540 120.009 120.570 -0.035 0.000 3.334 193 I HA 0.065 4.235 4.170 0.000 0.000 0.282 193 I C 1.242 177.305 176.117 -0.090 0.000 1.313 193 I CA 0.646 61.803 61.300 -0.239 0.000 1.396 193 I CB -1.064 36.569 38.000 -0.612 0.000 1.054 193 I HN 0.525 nan 8.210 nan 0.000 0.495 194 Y N -2.685 117.590 120.300 -0.043 0.000 2.491 194 Y HA 0.359 4.909 4.550 0.000 0.000 0.276 194 Y C 1.798 177.744 175.900 0.077 0.000 1.041 194 Y CA 0.267 58.374 58.100 0.011 0.000 1.191 194 Y CB -0.360 38.080 38.460 -0.034 0.000 1.365 194 Y HN 0.004 nan 8.280 nan 0.000 0.566 195 S N 0.663 116.511 115.700 0.246 0.000 2.329 195 S HA -0.116 4.354 4.470 0.000 0.000 0.215 195 S C 0.829 175.614 174.600 0.309 0.000 1.031 195 S CA 0.904 59.243 58.200 0.232 0.000 0.985 195 S CB -0.616 62.611 63.200 0.046 0.000 0.917 195 S HN 0.613 nan 8.310 nan 0.000 0.441 196 Y N 2.364 122.753 120.300 0.150 0.000 2.883 196 Y HA 0.257 4.807 4.550 0.000 0.000 0.385 196 Y C 1.113 177.138 175.900 0.208 0.000 1.067 196 Y CA -0.843 57.348 58.100 0.152 0.000 1.682 196 Y CB -0.034 38.503 38.460 0.128 0.000 1.606 196 Y HN 0.224 nan 8.280 nan 0.000 0.508 197 L N 2.777 124.221 121.223 0.369 0.000 2.082 197 L HA -0.232 4.108 4.340 0.000 0.000 0.223 197 L C -1.044 175.957 176.870 0.219 0.000 1.086 197 L CA 2.311 57.331 54.840 0.301 0.000 0.793 197 L CB -1.543 40.665 42.059 0.249 0.000 0.896 197 L HN 0.336 nan 8.230 nan 0.000 0.441 198 P HA -0.156 nan 4.420 nan 0.000 0.215 198 P C 1.640 178.843 177.300 -0.161 0.000 1.157 198 P CA 2.132 65.247 63.100 0.025 0.000 0.868 198 P CB -0.207 31.561 31.700 0.112 0.000 0.788 199 A N -1.040 121.508 122.820 -0.454 0.000 1.908 199 A HA -0.239 4.081 4.320 0.000 0.000 0.218 199 A C 2.154 179.725 177.584 -0.020 0.000 1.181 199 A CA 1.701 53.484 52.037 -0.423 0.000 0.627 199 A CB -1.892 16.538 19.000 -0.949 0.000 0.818 199 A HN 0.171 nan 8.150 nan 0.000 0.445 200 F N 0.914 120.859 119.950 -0.009 0.000 2.102 200 F HA -0.134 4.393 4.527 0.000 0.000 0.298 200 F C 2.083 177.899 175.800 0.027 0.000 1.105 200 F CA 2.130 60.193 58.000 0.104 0.000 1.239 200 F CB -0.288 38.804 39.000 0.154 0.000 0.991 200 F HN 0.135 nan 8.300 nan 0.000 0.474 201 K N 0.173 120.491 120.400 -0.138 0.000 2.281 201 K HA -0.143 4.177 4.320 0.000 0.000 0.203 201 K C 2.152 178.524 176.600 -0.380 0.000 1.046 201 K CA 1.027 57.171 56.287 -0.239 0.000 0.938 201 K CB -0.443 32.025 32.500 -0.053 0.000 0.737 201 K HN 0.412 nan 8.250 nan 0.000 0.458 202 A N 0.437 122.965 122.820 -0.487 0.000 1.878 202 A HA 0.017 4.337 4.320 0.000 0.000 0.213 202 A C 1.431 178.455 177.584 -0.933 0.000 1.192 202 A CA 0.850 52.388 52.037 -0.831 0.000 0.619 202 A CB -0.107 18.127 19.000 -1.277 0.000 0.837 202 A HN 0.259 nan 8.150 nan 0.000 0.446 203 F N -1.251 118.586 119.950 -0.189 0.000 2.767 203 F HA 0.301 4.828 4.527 0.000 0.000 0.323 203 F C 2.151 177.838 175.800 -0.187 0.000 1.091 203 F CA -0.153 57.764 58.000 -0.137 0.000 1.192 203 F CB -0.373 38.600 39.000 -0.045 0.000 1.056 203 F HN 0.189 nan 8.300 nan 0.000 0.571 204 G N 0.791 109.414 108.800 -0.295 0.000 2.479 204 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 204 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 204 G C 1.834 176.605 174.900 -0.214 0.000 1.115 204 G CA 1.008 45.834 45.100 -0.456 0.000 0.757 204 G HN 0.416 nan 8.290 nan 0.000 0.560 205 A N 1.590 124.254 122.820 -0.261 0.000 1.908 205 A HA -0.120 4.200 4.320 0.000 0.000 0.218 205 A C 2.143 179.729 177.584 0.003 0.000 1.181 205 A CA 1.909 53.887 52.037 -0.099 0.000 0.627 205 A CB -0.455 18.476 19.000 -0.116 0.000 0.818 205 A HN 0.463 nan 8.150 nan 0.000 0.445 206 N N 0.672 119.378 118.700 0.010 0.000 2.494 206 N HA 0.261 5.001 4.740 0.000 0.000 0.182 206 N C 0.693 176.193 175.510 -0.017 0.000 1.076 206 N CA 0.579 53.633 53.050 0.007 0.000 0.908 206 N CB -0.499 37.999 38.487 0.018 0.000 0.967 206 N HN 0.488 nan 8.380 nan 0.000 0.449 207 A N 1.143 123.982 122.820 0.032 0.000 2.602 207 A HA -0.187 4.133 4.320 0.000 0.000 0.257 207 A C 1.017 178.536 177.584 -0.108 0.000 0.973 207 A CA 0.708 52.735 52.037 -0.015 0.000 0.862 207 A CB 0.070 19.140 19.000 0.117 0.000 0.855 207 A HN 0.346 nan 8.150 nan 0.000 0.492 208 K N 1.535 121.798 120.400 -0.229 0.000 2.214 208 K HA 0.245 4.565 4.320 0.000 0.000 0.201 208 K C -0.249 176.204 176.600 -0.245 0.000 1.049 208 K CA 0.692 56.813 56.287 -0.276 0.000 0.978 208 K CB 0.444 32.672 32.500 -0.452 0.000 0.842 208 K HN 0.499 nan 8.250 nan 0.000 0.474 209 V N 1.930 121.697 119.914 -0.245 0.000 2.638 209 V HA 0.272 4.392 4.120 0.000 0.000 0.306 209 V C -0.693 175.216 176.094 -0.308 0.000 1.052 209 V CA -0.918 61.254 62.300 -0.214 0.000 0.885 209 V CB 2.184 33.930 31.823 -0.128 0.000 0.999 209 V HN -0.172 nan 8.190 nan 0.000 0.424 210 V N 3.511 123.205 119.914 -0.366 0.000 2.547 210 V HA 0.436 4.556 4.120 0.000 0.000 0.299 210 V C -0.262 175.590 176.094 -0.404 0.000 1.040 210 V CA -0.567 61.381 62.300 -0.587 0.000 0.913 210 V CB 1.655 32.891 31.823 -0.979 0.000 0.992 210 V HN 0.942 nan 8.190 nan 0.000 0.449 211 H N 4.323 123.077 119.070 -0.527 0.000 2.645 211 H HA 0.380 4.936 4.556 0.000 0.000 0.257 211 H C -0.855 174.281 175.328 -0.320 0.000 1.269 211 H CA -0.838 55.026 56.048 -0.306 0.000 1.409 211 H CB 0.355 30.005 29.762 -0.188 0.000 1.434 211 H HN 0.596 nan 8.280 nan 0.000 0.505 212 F N 6.578 126.511 119.950 -0.030 0.000 2.670 212 F HA 0.007 4.534 4.527 0.000 0.000 0.345 212 F C 0.698 176.330 175.800 -0.280 0.000 1.303 212 F CA -0.153 57.744 58.000 -0.172 0.000 1.172 212 F CB -0.415 38.415 39.000 -0.283 0.000 1.602 212 F HN 0.352 nan 8.300 nan 0.000 0.679 213 L N 0.011 121.048 121.223 -0.310 0.000 2.431 213 L HA 1.063 5.403 4.340 0.000 0.000 0.260 213 L C 0.479 177.245 176.870 -0.173 0.000 1.098 213 L CA -0.635 54.008 54.840 -0.327 0.000 0.800 213 L CB 1.299 43.017 42.059 -0.569 0.000 1.210 213 L HN 0.514 nan 8.230 nan 0.000 0.465 214 G N 0.243 108.974 108.800 -0.116 0.000 2.555 214 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 214 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 214 G C 0.135 175.007 174.900 -0.046 0.000 1.275 214 G CA 0.058 45.117 45.100 -0.068 0.000 0.871 214 G HN 1.253 nan 8.290 nan 0.000 0.603 215 Q N -0.655 119.134 119.800 -0.018 0.000 2.001 215 Q HA -0.233 4.107 4.340 0.000 0.000 0.222 215 Q C 1.166 177.146 176.000 -0.034 0.000 1.063 215 Q CA 2.805 58.602 55.803 -0.010 0.000 0.911 215 Q CB -1.955 26.786 28.738 0.004 0.000 1.041 215 Q HN 1.575 nan 8.270 nan 0.000 0.433 216 T N 2.496 117.044 114.554 -0.009 0.000 2.733 216 T HA 0.452 4.802 4.350 0.000 0.000 0.294 216 T C 0.016 174.640 174.700 -0.126 0.000 0.956 216 T CA -1.001 61.092 62.100 -0.012 0.000 0.987 216 T CB 1.473 70.399 68.868 0.096 0.000 0.920 216 T HN 0.100 nan 8.240 nan 0.000 0.470 217 K N 3.610 123.716 120.400 -0.490 0.000 2.202 217 K HA 0.216 4.536 4.320 0.000 0.000 0.264 217 K C -1.783 174.115 176.600 -1.170 0.000 1.010 217 K CA -2.599 53.032 56.287 -1.094 0.000 0.940 217 K CB 0.530 31.773 32.500 -2.096 0.000 0.983 217 K HN 0.166 nan 8.250 nan 0.000 0.475 218 P HA -0.179 nan 4.420 nan 0.000 0.216 218 P C 0.776 177.372 177.300 -1.174 0.000 1.154 218 P CA 1.614 63.695 63.100 -1.698 0.000 0.865 218 P CB -0.115 29.867 31.700 -2.864 0.000 0.789 219 W N -1.628 119.035 121.300 -1.062 0.000 2.961 219 W HA 0.109 4.769 4.660 0.000 0.000 0.240 219 W C 0.950 177.416 176.519 -0.089 0.000 1.305 219 W CA 0.239 57.218 57.345 -0.610 0.000 1.465 219 W CB -1.703 27.460 29.460 -0.495 0.000 1.135 219 W HN -0.116 nan 8.180 nan 0.000 0.688 220 N N -0.711 117.961 118.700 -0.047 0.000 2.220 220 N HA -0.008 4.732 4.740 0.000 0.000 0.195 220 N C -0.360 175.260 175.510 0.183 0.000 1.123 220 N CA 0.012 53.123 53.050 0.100 0.000 0.874 220 N CB -0.275 38.191 38.487 -0.035 0.000 0.995 220 N HN 0.054 nan 8.380 nan 0.000 0.498 221 Y N 1.334 121.650 120.300 0.026 0.000 2.299 221 Y HA 0.179 4.729 4.550 0.000 0.000 0.335 221 Y C 0.997 176.857 175.900 -0.067 0.000 1.287 221 Y CA -0.281 57.814 58.100 -0.009 0.000 1.424 221 Y CB 0.471 38.934 38.460 0.005 0.000 1.326 221 Y HN -0.268 nan 8.280 nan 0.000 0.567 222 T N 2.066 116.573 114.554 -0.077 0.000 2.758 222 T HA 0.232 4.582 4.350 0.000 0.000 0.285 222 T C -1.455 173.039 174.700 -0.344 0.000 0.981 222 T CA -0.465 61.519 62.100 -0.193 0.000 0.965 222 T CB 0.170 68.970 68.868 -0.113 0.000 0.927 222 T HN 0.354 nan 8.240 nan 0.000 0.448 223 Y N 3.130 122.967 120.300 -0.771 0.000 2.335 223 Y HA 0.355 4.905 4.550 0.000 0.000 0.339 223 Y C -0.128 175.587 175.900 -0.308 0.000 0.987 223 Y CA -1.451 56.212 58.100 -0.728 0.000 1.140 223 Y CB 0.850 38.580 38.460 -1.216 0.000 1.173 223 Y HN 0.516 nan 8.280 nan 0.000 0.486 224 D N 4.202 124.211 120.400 -0.651 0.000 2.393 224 D HA 0.025 4.665 4.640 0.000 0.000 0.232 224 D C 1.141 176.964 176.300 -0.793 0.000 1.192 224 D CA 0.285 53.984 54.000 -0.501 0.000 0.882 224 D CB 1.415 42.021 40.800 -0.323 0.000 1.038 224 D HN 0.811 nan 8.370 nan 0.000 0.499 225 T N 3.002 117.274 114.554 -0.470 0.000 2.803 225 T HA -0.220 4.130 4.350 0.000 0.000 0.269 225 T C 1.611 176.215 174.700 -0.159 0.000 1.052 225 T CA 1.687 63.649 62.100 -0.230 0.000 1.136 225 T CB 0.110 69.018 68.868 0.067 0.000 0.864 225 T HN 0.209 nan 8.240 nan 0.000 0.467 226 K N 0.823 121.133 120.400 -0.149 0.000 2.007 226 K HA -0.014 4.306 4.320 0.000 0.000 0.206 226 K C 2.499 179.035 176.600 -0.106 0.000 1.047 226 K CA 2.219 58.451 56.287 -0.091 0.000 0.937 226 K CB -0.993 31.465 32.500 -0.071 0.000 0.718 226 K HN 0.528 nan 8.250 nan 0.000 0.438 227 T N -1.450 113.010 114.554 -0.157 0.000 3.035 227 T HA 0.024 4.374 4.350 0.000 0.000 0.268 227 T C 0.166 174.782 174.700 -0.139 0.000 1.109 227 T CA 0.470 62.491 62.100 -0.131 0.000 1.119 227 T CB -0.344 68.443 68.868 -0.135 0.000 0.900 227 T HN 0.316 nan 8.240 nan 0.000 0.503 228 K N 1.326 121.571 120.400 -0.257 0.000 3.372 228 K HA -0.134 4.186 4.320 0.000 0.000 0.272 228 K C -0.329 176.234 176.600 -0.061 0.000 1.037 228 K CA 0.497 56.680 56.287 -0.174 0.000 0.777 228 K CB -1.994 30.540 32.500 0.056 0.000 1.347 228 K HN 0.856 nan 8.250 nan 0.000 0.460 229 S N -2.611 112.895 115.700 -0.322 0.000 2.643 229 S HA 0.617 5.088 4.470 0.000 0.000 0.266 229 S C -0.172 174.389 174.600 -0.066 0.000 1.130 229 S CA -0.656 57.561 58.200 0.028 0.000 0.817 229 S CB 1.701 64.913 63.200 0.019 0.000 1.107 229 S HN 0.452 nan 8.310 nan 0.000 0.471 230 V N -0.587 119.377 119.914 0.084 0.000 3.262 230 V HA 0.857 4.977 4.120 0.000 0.000 0.313 230 V C 0.955 177.041 176.094 -0.012 0.000 1.070 230 V CA -0.769 61.543 62.300 0.020 0.000 1.049 230 V CB 0.730 32.639 31.823 0.144 0.000 1.157 230 V HN 1.215 nan 8.190 nan 0.000 0.454 231 R N 0.814 121.291 120.500 -0.037 0.000 3.141 231 R HA 0.292 4.632 4.340 0.000 0.000 0.244 231 R C 1.328 177.609 176.300 -0.031 0.000 1.161 231 R CA 1.142 57.205 56.100 -0.063 0.000 1.091 231 R CB -0.148 30.085 30.300 -0.111 0.000 0.957 231 R HN 0.990 nan 8.270 nan 0.000 0.512 232 S N -1.442 114.223 115.700 -0.059 0.000 2.728 232 S HA 0.118 4.588 4.470 0.000 0.000 0.257 232 S C -0.860 173.693 174.600 -0.079 0.000 1.060 232 S CA 0.431 58.607 58.200 -0.041 0.000 1.126 232 S CB -0.597 62.584 63.200 -0.031 0.000 1.099 232 S HN 0.630 nan 8.310 nan 0.000 0.617 241 H N 2.202 121.218 119.070 -0.090 0.000 2.460 241 H HA 0.075 4.631 4.556 0.000 0.000 0.297 241 H C -1.221 174.114 175.328 0.010 0.000 1.103 241 H CA 2.031 58.038 56.048 -0.068 0.000 1.292 241 H CB -0.460 29.357 29.762 0.090 0.000 1.376 241 H HN 0.396 nan 8.280 nan 0.000 0.531 242 P HA -0.199 nan 4.420 nan 0.000 0.218 242 P C 1.386 178.660 177.300 -0.042 0.000 1.146 242 P CA 1.711 64.826 63.100 0.025 0.000 0.820 242 P CB -0.040 31.703 31.700 0.072 0.000 0.778 243 Q N -1.161 118.545 119.800 -0.157 0.000 2.142 243 Q HA -0.246 4.094 4.340 0.000 0.000 0.213 243 Q C 1.741 177.652 176.000 -0.148 0.000 1.004 243 Q CA 2.151 57.820 55.803 -0.225 0.000 0.883 243 Q CB -0.694 27.761 28.738 -0.471 0.000 0.939 243 Q HN 0.270 nan 8.270 nan 0.000 0.413 244 F N -0.961 118.960 119.950 -0.048 0.000 2.118 244 F HA -0.089 4.438 4.527 0.000 0.000 0.293 244 F C 2.032 177.958 175.800 0.210 0.000 1.102 244 F CA 0.274 58.297 58.000 0.039 0.000 1.247 244 F CB -0.177 38.706 39.000 -0.195 0.000 1.017 244 F HN 0.035 nan 8.300 nan 0.000 0.475 245 L N 0.452 121.834 121.223 0.265 0.000 2.189 245 L HA -0.280 4.060 4.340 0.000 0.000 0.214 245 L C 1.953 178.999 176.870 0.294 0.000 1.097 245 L CA 1.099 55.980 54.840 0.068 0.000 0.764 245 L CB -0.594 41.398 42.059 -0.111 0.000 0.900 245 L HN 0.181 nan 8.230 nan 0.000 0.436 246 N N -1.021 117.841 118.700 0.271 0.000 2.250 246 N HA -0.089 4.651 4.740 0.000 0.000 0.181 246 N C 1.853 177.534 175.510 0.285 0.000 1.017 246 N CA 1.129 54.368 53.050 0.314 0.000 0.866 246 N CB -0.196 38.441 38.487 0.250 0.000 0.985 246 N HN 0.147 nan 8.380 nan 0.000 0.429 247 V N -0.080 120.000 119.914 0.276 0.000 2.427 247 V HA -0.189 3.931 4.120 0.000 0.000 0.248 247 V C 2.018 178.238 176.094 0.210 0.000 1.051 247 V CA 1.204 63.646 62.300 0.237 0.000 1.048 247 V CB -0.608 31.384 31.823 0.281 0.000 0.666 247 V HN 0.365 nan 8.190 nan 0.000 0.456 248 W N -0.210 121.123 121.300 0.055 0.000 2.354 248 W HA -0.205 4.455 4.660 0.000 0.000 0.315 248 W C 2.246 178.631 176.519 -0.223 0.000 1.206 248 W CA 1.687 58.962 57.345 -0.117 0.000 1.290 248 W CB -0.387 28.857 29.460 -0.360 0.000 1.152 248 W HN 0.256 nan 8.180 nan 0.000 0.489 249 W N 0.605 122.018 121.300 0.188 0.000 2.363 249 W HA -0.169 4.491 4.660 0.000 0.000 0.296 249 W C 2.258 178.589 176.519 -0.313 0.000 1.212 249 W CA 1.928 59.178 57.345 -0.158 0.000 1.260 249 W CB -1.021 27.985 29.460 -0.757 0.000 1.131 249 W HN -0.025 nan 8.180 nan 0.000 0.530 250 D N 0.232 120.640 120.400 0.014 0.000 2.123 250 D HA -0.212 4.428 4.640 0.000 0.000 0.196 250 D C 1.919 178.197 176.300 -0.036 0.000 0.992 250 D CA 1.853 55.876 54.000 0.039 0.000 0.833 250 D CB -0.266 40.591 40.800 0.094 0.000 0.954 250 D HN 0.086 nan 8.370 nan 0.000 0.455 251 I N -0.461 120.041 120.570 -0.114 0.000 2.252 251 I HA -0.167 4.003 4.170 0.000 0.000 0.245 251 I C 2.006 177.961 176.117 -0.270 0.000 1.102 251 I CA 0.536 61.718 61.300 -0.197 0.000 1.385 251 I CB -0.375 37.475 38.000 -0.251 0.000 1.064 251 I HN 0.084 nan 8.210 nan 0.000 0.414 252 F N 1.763 121.363 119.950 -0.583 0.000 2.126 252 F HA -0.253 4.274 4.527 0.000 0.000 0.299 252 F C 2.522 178.164 175.800 -0.264 0.000 1.096 252 F CA 2.006 59.642 58.000 -0.607 0.000 1.255 252 F CB -0.509 37.907 39.000 -0.973 0.000 0.997 252 F HN -0.072 nan 8.300 nan 0.000 0.479 253 T N -0.886 113.618 114.554 -0.083 0.000 2.770 253 T HA -0.122 4.228 4.350 0.000 0.000 0.263 253 T C 1.884 176.533 174.700 -0.085 0.000 1.039 253 T CA 1.927 64.014 62.100 -0.023 0.000 1.142 253 T CB -0.453 68.533 68.868 0.196 0.000 0.868 253 T HN 0.266 nan 8.240 nan 0.000 0.435 254 T N 1.335 115.846 114.554 -0.072 0.000 2.812 254 T HA -0.006 4.344 4.350 0.000 0.000 0.264 254 T C 2.206 176.836 174.700 -0.118 0.000 1.042 254 T CA 1.249 63.309 62.100 -0.068 0.000 1.140 254 T CB -0.128 68.712 68.868 -0.047 0.000 0.870 254 T HN 0.258 nan 8.240 nan 0.000 0.445 255 S N -0.220 115.376 115.700 -0.173 0.000 2.514 255 S HA 0.188 4.658 4.470 0.000 0.000 0.223 255 S C 2.042 176.503 174.600 -0.232 0.000 1.046 255 S CA -0.089 58.002 58.200 -0.181 0.000 0.914 255 S CB 0.313 63.410 63.200 -0.173 0.000 0.807 255 S HN 0.208 nan 8.310 nan 0.000 0.497 256 V N 1.311 121.005 119.914 -0.367 0.000 2.403 256 V HA -0.013 4.107 4.120 0.000 0.000 0.239 256 V C 2.245 178.054 176.094 -0.474 0.000 1.041 256 V CA 0.849 62.881 62.300 -0.447 0.000 1.051 256 V CB -0.854 30.592 31.823 -0.627 0.000 0.704 256 V HN 0.257 nan 8.190 nan 0.000 0.472 257 V N 0.860 120.359 119.914 -0.691 0.000 2.233 257 V HA -0.300 3.820 4.120 0.000 0.000 0.256 257 V C 0.175 176.155 176.094 -0.190 0.000 1.069 257 V CA 3.167 65.203 62.300 -0.440 0.000 1.054 257 V CB -2.295 29.349 31.823 -0.298 0.000 0.664 257 V HN 0.462 nan 8.190 nan 0.000 0.453 258 P HA -0.228 nan 4.420 nan 0.000 0.214 258 P C 1.914 179.203 177.300 -0.019 0.000 1.172 258 P CA 1.717 64.779 63.100 -0.063 0.000 0.925 258 P CB -0.195 31.466 31.700 -0.066 0.000 0.793 259 L N -1.180 120.027 121.223 -0.026 0.000 1.990 259 L HA -0.211 4.129 4.340 0.000 0.000 0.213 259 L C 2.393 179.361 176.870 0.164 0.000 1.072 259 L CA 1.872 56.756 54.840 0.073 0.000 0.755 259 L CB -1.386 40.673 42.059 -0.001 0.000 0.889 259 L HN -0.100 nan 8.230 nan 0.000 0.432 260 L N -1.077 120.155 121.223 0.016 0.000 1.990 260 L HA -0.321 4.019 4.340 0.000 0.000 0.213 260 L C 2.689 179.645 176.870 0.143 0.000 1.072 260 L CA 1.838 56.706 54.840 0.046 0.000 0.755 260 L CB -0.640 41.387 42.059 -0.054 0.000 0.889 260 L HN 0.427 nan 8.230 nan 0.000 0.432 261 Q N -0.535 119.309 119.800 0.073 0.000 2.152 261 Q HA -0.301 4.039 4.340 0.000 0.000 0.206 261 Q C 2.171 178.215 176.000 0.075 0.000 0.985 261 Q CA 1.656 57.499 55.803 0.067 0.000 0.863 261 Q CB -0.216 28.539 28.738 0.028 0.000 0.904 261 Q HN 0.604 nan 8.270 nan 0.000 0.422 262 Q N -0.660 119.193 119.800 0.087 0.000 2.291 262 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 262 Q C 0.730 176.616 176.000 -0.190 0.000 0.976 262 Q CA 0.804 56.573 55.803 -0.057 0.000 0.875 262 Q CB 0.135 28.803 28.738 -0.118 0.000 0.927 262 Q HN 0.370 nan 8.270 nan 0.000 0.450 263 F N -0.939 119.003 119.950 -0.014 0.000 2.641 263 F HA 0.299 4.826 4.527 0.000 0.000 0.302 263 F C 1.358 177.157 175.800 -0.001 0.000 1.098 263 F CA 0.236 58.231 58.000 -0.008 0.000 1.318 263 F CB 0.536 39.531 39.000 -0.009 0.000 1.035 263 F HN 0.038 nan 8.300 nan 0.000 0.551 264 G N 0.483 109.360 108.800 0.128 0.000 2.187 264 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 264 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 264 G C 1.294 176.254 174.900 0.101 0.000 1.000 264 G CA 0.504 45.655 45.100 0.086 0.000 0.718 264 G HN 0.329 nan 8.290 nan 0.000 0.519 265 L N -0.775 120.527 121.223 0.131 0.000 2.083 265 L HA 0.080 4.420 4.340 0.000 0.000 0.209 265 L C 1.697 178.622 176.870 0.092 0.000 1.083 265 L CA 2.013 56.914 54.840 0.101 0.000 0.752 265 L CB -0.736 41.373 42.059 0.084 0.000 0.899 265 L HN 0.292 nan 8.230 nan 0.000 0.433 266 V N 0.000 119.970 119.914 0.094 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.364 62.300 0.107 0.000 1.235 266 V CB 0.000 31.902 31.823 0.131 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556