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 1s4d_1_I DATA FIRST_RESID 4 DATA SEQUENCE DLFAGLPALE KGSVWLVGAG PGDPGLLTLH AANALRQADV IVHDALVNED DATA SEQUENCE CLKLARPGAV LEFAGKRGGX PSPKQRDISL RLVELARAGN RVLRLKGGDP DATA SEQUENCE FVFGRGGEEA LTLVEHQVPF RIVPGITAGI GGLAYAGIPV THREVNHAVT DATA SEQUENCE FLTGHDSSXX VPDRINWQGI ASGSPVIVMY MAMKHIGAIT ANLIAGGRSP DATA SEQUENCE DEPVAFVCNA ATPQQAVLET TLARAEADVA AAGLEPPAIV VVGEVVRLRA DATA SEQUENCE ALDWIGALDG RKLAAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.349 176.300 0.081 0.000 2.045 4 D CA 0.000 54.003 54.000 0.005 0.000 0.868 4 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 5 L N -0.328 120.954 121.223 0.098 0.000 2.798 5 L HA 0.375 4.715 4.340 -0.000 0.000 0.254 5 L C 1.604 178.589 176.870 0.191 0.000 1.176 5 L CA -0.044 54.865 54.840 0.114 0.000 0.991 5 L CB -0.895 41.208 42.059 0.074 0.000 1.225 5 L HN -0.163 nan 8.230 nan 0.000 0.420 6 F N 1.906 121.861 119.950 0.009 0.000 2.184 6 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 6 F C 1.874 177.694 175.800 0.032 0.000 1.076 6 F CA 0.258 58.269 58.000 0.017 0.000 1.295 6 F CB -0.343 38.667 39.000 0.017 0.000 1.026 6 F HN 0.340 nan 8.300 nan 0.000 0.494 7 A N -0.918 122.012 122.820 0.183 0.000 2.354 7 A HA 0.514 4.834 4.320 -0.000 0.000 0.281 7 A C 1.140 178.767 177.584 0.072 0.000 1.174 7 A CA 0.431 52.524 52.037 0.095 0.000 0.828 7 A CB -0.260 18.789 19.000 0.083 0.000 1.099 7 A HN 0.795 nan 8.150 nan 0.000 0.516 8 G N 1.640 110.470 108.800 0.051 0.000 2.617 8 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.197 8 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.197 8 G C 0.137 175.062 174.900 0.041 0.000 1.017 8 G CA -0.149 44.977 45.100 0.043 0.000 0.713 8 G HN 0.671 nan 8.290 nan 0.000 0.481 9 L N 2.463 123.703 121.223 0.028 0.000 2.436 9 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 9 L C -1.740 175.190 176.870 0.101 0.000 1.168 9 L CA -1.790 53.081 54.840 0.050 0.000 0.815 9 L CB 0.532 42.552 42.059 -0.066 0.000 1.109 9 L HN 0.002 nan 8.230 nan 0.000 0.462 10 P HA 0.144 nan 4.420 nan 0.000 0.271 10 P C -0.765 176.693 177.300 0.262 0.000 1.216 10 P CA -0.365 62.848 63.100 0.187 0.000 0.776 10 P CB 0.731 32.523 31.700 0.153 0.000 0.881 11 A N 3.099 126.015 122.820 0.161 0.000 2.407 11 A HA 0.264 4.584 4.320 -0.000 0.000 0.248 11 A C -0.103 177.514 177.584 0.054 0.000 1.082 11 A CA -0.323 51.751 52.037 0.061 0.000 0.785 11 A CB -0.238 18.774 19.000 0.020 0.000 1.020 11 A HN 0.587 nan 8.150 nan 0.000 0.489 12 L N 2.911 123.918 121.223 -0.359 0.000 2.385 12 L HA 0.213 4.552 4.340 -0.000 0.000 0.285 12 L C 0.207 176.927 176.870 -0.251 0.000 1.125 12 L CA -0.052 54.381 54.840 -0.679 0.000 0.890 12 L CB -0.747 40.638 42.059 -1.123 0.000 1.251 12 L HN 0.666 nan 8.230 nan 0.000 0.445 13 E N 4.348 124.522 120.200 -0.044 0.000 2.392 13 E HA 0.015 4.365 4.350 -0.000 0.000 0.264 13 E C -0.083 176.501 176.600 -0.027 0.000 1.024 13 E CA -0.243 56.154 56.400 -0.005 0.000 0.903 13 E CB 0.509 30.243 29.700 0.056 0.000 0.963 13 E HN 0.461 nan 8.360 nan 0.000 0.432 14 K N 0.232 120.617 120.400 -0.024 0.000 2.527 14 K HA 0.065 4.385 4.320 -0.000 0.000 0.278 14 K C 1.056 177.661 176.600 0.007 0.000 0.981 14 K CA 1.056 57.333 56.287 -0.017 0.000 1.009 14 K CB 0.124 32.618 32.500 -0.011 0.000 0.895 14 K HN 0.846 nan 8.250 nan 0.000 0.493 15 G N 0.944 109.751 108.800 0.012 0.000 2.195 15 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 15 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 15 G C 0.033 174.969 174.900 0.059 0.000 0.984 15 G CA 0.364 45.483 45.100 0.032 0.000 0.633 15 G HN 0.742 nan 8.290 nan 0.000 0.525 16 S N -1.188 114.554 115.700 0.071 0.000 2.648 16 S HA 0.836 5.306 4.470 -0.000 0.000 0.305 16 S C -0.575 174.120 174.600 0.158 0.000 1.094 16 S CA -0.410 57.875 58.200 0.142 0.000 0.983 16 S CB 3.026 66.346 63.200 0.200 0.000 1.101 16 S HN 1.025 nan 8.310 nan 0.000 0.514 17 V N 1.892 121.962 119.914 0.261 0.000 2.444 17 V HA 0.418 4.538 4.120 -0.000 0.000 0.294 17 V C -1.329 175.049 176.094 0.473 0.000 1.022 17 V CA -0.563 61.893 62.300 0.260 0.000 0.850 17 V CB 1.004 32.932 31.823 0.174 0.000 0.992 17 V HN 0.894 nan 8.190 nan 0.000 0.426 18 W N 5.125 126.453 121.300 0.047 0.000 2.361 18 W HA 0.582 5.242 4.660 -0.000 0.000 0.309 18 W C -0.551 175.981 176.519 0.021 0.000 1.122 18 W CA -1.522 55.844 57.345 0.037 0.000 1.208 18 W CB 1.038 30.494 29.460 -0.007 0.000 1.246 18 W HN 0.218 nan 8.180 nan 0.000 0.490 19 L N 4.638 125.982 121.223 0.201 0.000 2.268 19 L HA 0.369 4.708 4.340 -0.000 0.000 0.289 19 L C -0.165 176.719 176.870 0.023 0.000 1.064 19 L CA -0.872 54.011 54.840 0.071 0.000 0.824 19 L CB 0.190 42.245 42.059 -0.007 0.000 1.202 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 V N 2.291 122.243 119.914 0.063 0.000 2.540 20 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 20 V C 0.603 176.718 176.094 0.035 0.000 1.035 20 V CA -0.911 61.428 62.300 0.065 0.000 0.873 20 V CB 1.938 33.854 31.823 0.155 0.000 0.992 20 V HN 0.800 nan 8.190 nan 0.000 0.428 21 G N 2.384 111.190 108.800 0.011 0.000 2.349 21 G HA2 0.480 4.440 3.960 -0.000 0.000 0.281 21 G HA3 0.480 4.440 3.960 -0.000 0.000 0.281 21 G C 0.734 175.664 174.900 0.050 0.000 1.182 21 G CA 0.297 45.409 45.100 0.021 0.000 0.899 21 G HN 1.070 nan 8.290 nan 0.000 0.455 22 A N 2.084 124.938 122.820 0.057 0.000 2.169 22 A HA 0.558 4.878 4.320 -0.000 0.000 0.212 22 A C 1.702 179.315 177.584 0.050 0.000 1.153 22 A CA 1.243 53.315 52.037 0.057 0.000 0.756 22 A CB -0.738 18.296 19.000 0.057 0.000 0.813 22 A HN 2.409 nan 8.150 nan 0.000 0.471 23 G N -0.610 108.221 108.800 0.052 0.000 2.782 23 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.228 23 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.228 23 G C -1.400 173.521 174.900 0.034 0.000 1.372 23 G CA -0.127 45.001 45.100 0.045 0.000 0.862 23 G HN 0.184 nan 8.290 nan 0.000 0.547 24 P HA 0.175 nan 4.420 nan 0.000 0.231 24 P C 1.309 178.584 177.300 -0.042 0.000 1.168 24 P CA 2.527 65.619 63.100 -0.014 0.000 0.779 24 P CB 0.407 32.072 31.700 -0.058 0.000 0.844 25 G N -0.782 107.985 108.800 -0.055 0.000 4.444 25 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.158 25 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.158 25 G C -0.589 174.287 174.900 -0.040 0.000 1.789 25 G CA -0.181 44.890 45.100 -0.048 0.000 0.886 25 G HN 0.246 nan 8.290 nan 0.000 0.284 26 D N 3.063 123.418 120.400 -0.075 0.000 2.570 26 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 26 D C -0.870 175.446 176.300 0.027 0.000 1.171 26 D CA -0.878 53.116 54.000 -0.009 0.000 0.879 26 D CB 1.577 42.377 40.800 -0.001 0.000 1.143 26 D HN 0.100 nan 8.370 nan 0.000 0.511 27 P HA -0.007 nan 4.420 nan 0.000 0.222 27 P C 1.265 178.604 177.300 0.066 0.000 1.147 27 P CA 0.795 63.923 63.100 0.045 0.000 0.790 27 P CB 0.143 31.866 31.700 0.038 0.000 0.780 28 G N -0.585 108.266 108.800 0.085 0.000 2.559 28 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 28 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 28 G C 1.098 176.063 174.900 0.108 0.000 1.126 28 G CA 0.312 45.472 45.100 0.099 0.000 0.778 28 G HN 0.172 nan 8.290 nan 0.000 0.543 29 L N -0.096 121.189 121.223 0.102 0.000 2.567 29 L HA 0.380 4.720 4.340 -0.000 0.000 0.225 29 L C 0.852 177.770 176.870 0.081 0.000 1.119 29 L CA -0.627 54.272 54.840 0.098 0.000 0.871 29 L CB -0.784 41.324 42.059 0.082 0.000 1.036 29 L HN 0.033 nan 8.230 nan 0.000 0.459 30 L N 0.875 122.144 121.223 0.077 0.000 2.615 30 L HA -0.049 4.291 4.340 -0.000 0.000 0.284 30 L C 1.265 178.191 176.870 0.094 0.000 1.237 30 L CA 0.599 55.489 54.840 0.084 0.000 0.905 30 L CB -0.272 41.840 42.059 0.090 0.000 1.149 30 L HN 0.378 nan 8.230 nan 0.000 0.499 31 T N 0.727 115.337 114.554 0.094 0.000 2.860 31 T HA 0.201 4.551 4.350 -0.000 0.000 0.299 31 T C 1.438 176.202 174.700 0.107 0.000 1.045 31 T CA -0.881 61.272 62.100 0.088 0.000 1.071 31 T CB 0.688 69.606 68.868 0.083 0.000 0.985 31 T HN 0.323 nan 8.240 nan 0.000 0.537 32 L N 1.100 122.370 121.223 0.078 0.000 2.013 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 32 L C 2.772 179.603 176.870 -0.066 0.000 1.073 32 L CA 1.840 56.736 54.840 0.093 0.000 0.753 32 L CB -1.650 40.440 42.059 0.052 0.000 0.890 32 L HN 0.789 nan 8.230 nan 0.000 0.432 33 H N -0.708 118.347 119.070 -0.025 0.000 2.321 33 H HA -0.156 4.400 4.556 -0.000 0.000 0.295 33 H C 2.111 177.499 175.328 0.099 0.000 1.102 33 H CA 1.683 57.739 56.048 0.013 0.000 1.266 33 H CB -0.401 29.363 29.762 0.003 0.000 1.363 33 H HN 0.374 nan 8.280 nan 0.000 0.492 34 A N 0.779 123.730 122.820 0.219 0.000 1.898 34 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 34 A C 2.716 180.385 177.584 0.143 0.000 1.181 34 A CA 1.752 53.896 52.037 0.179 0.000 0.620 34 A CB -0.809 18.273 19.000 0.137 0.000 0.819 34 A HN 0.452 nan 8.150 nan 0.000 0.442 35 A N 0.336 123.250 122.820 0.158 0.000 1.877 35 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 35 A C 1.994 179.687 177.584 0.182 0.000 1.186 35 A CA 2.133 54.296 52.037 0.209 0.000 0.620 35 A CB -0.757 18.460 19.000 0.363 0.000 0.822 35 A HN 0.579 nan 8.150 nan 0.000 0.443 36 N N 0.318 119.024 118.700 0.011 0.000 2.069 36 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 36 N C 1.762 177.234 175.510 -0.063 0.000 1.031 36 N CA 2.049 55.016 53.050 -0.139 0.000 0.852 36 N CB -0.426 37.791 38.487 -0.449 0.000 1.018 36 N HN 0.374 nan 8.380 nan 0.000 0.423 37 A N 0.427 123.233 122.820 -0.024 0.000 1.883 37 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 37 A C 2.079 179.599 177.584 -0.106 0.000 1.186 37 A CA 1.182 53.125 52.037 -0.157 0.000 0.624 37 A CB -0.925 18.082 19.000 0.012 0.000 0.822 37 A HN 0.328 nan 8.150 nan 0.000 0.444 38 L N -0.540 120.680 121.223 -0.005 0.000 2.042 38 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 38 L C 2.468 179.338 176.870 0.000 0.000 1.076 38 L CA 2.012 56.858 54.840 0.010 0.000 0.749 38 L CB -1.094 40.995 42.059 0.049 0.000 0.893 38 L HN 0.419 nan 8.230 nan 0.000 0.432 39 R N -1.434 119.078 120.500 0.020 0.000 2.235 39 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 39 R C 1.971 178.261 176.300 -0.016 0.000 1.059 39 R CA 0.777 56.894 56.100 0.028 0.000 0.997 39 R CB 0.164 30.520 30.300 0.092 0.000 0.884 39 R HN 0.514 nan 8.270 nan 0.000 0.462 40 Q N -1.108 118.648 119.800 -0.073 0.000 2.402 40 Q HA 0.265 4.605 4.340 -0.000 0.000 0.231 40 Q C 0.042 175.967 176.000 -0.124 0.000 0.888 40 Q CA 0.032 55.767 55.803 -0.112 0.000 0.938 40 Q CB 0.807 29.430 28.738 -0.191 0.000 1.086 40 Q HN 0.203 nan 8.270 nan 0.000 0.543 41 A N 1.375 124.118 122.820 -0.128 0.000 2.520 41 A HA -0.075 4.245 4.320 -0.000 0.000 0.235 41 A C 0.223 177.765 177.584 -0.069 0.000 1.065 41 A CA 0.267 52.233 52.037 -0.118 0.000 0.764 41 A CB 0.202 19.149 19.000 -0.088 0.000 1.002 41 A HN 0.148 nan 8.150 nan 0.000 0.502 42 D N -0.317 120.045 120.400 -0.063 0.000 2.277 42 D HA 0.126 4.766 4.640 -0.000 0.000 0.209 42 D C 0.079 176.368 176.300 -0.018 0.000 0.970 42 D CA 1.207 55.186 54.000 -0.036 0.000 0.874 42 D CB 0.613 41.392 40.800 -0.035 0.000 0.982 42 D HN 0.288 nan 8.370 nan 0.000 0.504 43 V N 1.025 120.929 119.914 -0.017 0.000 2.777 43 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 43 V C -1.670 174.434 176.094 0.016 0.000 1.112 43 V CA -0.711 61.592 62.300 0.004 0.000 0.917 43 V CB 2.141 33.965 31.823 0.000 0.000 1.018 43 V HN -0.141 nan 8.190 nan 0.000 0.426 44 I N 6.866 127.466 120.570 0.051 0.000 2.382 44 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 44 I C -0.504 175.689 176.117 0.127 0.000 1.007 44 I CA -0.763 60.589 61.300 0.086 0.000 1.142 44 I CB 1.947 40.009 38.000 0.102 0.000 1.289 44 I HN 0.350 nan 8.210 nan 0.000 0.453 45 V N 6.758 126.720 119.914 0.081 0.000 2.320 45 V HA 0.250 4.370 4.120 -0.000 0.000 0.265 45 V C 0.176 176.314 176.094 0.074 0.000 1.048 45 V CA -0.492 61.824 62.300 0.027 0.000 0.865 45 V CB 0.050 31.863 31.823 -0.016 0.000 1.043 45 V HN 0.663 nan 8.190 nan 0.000 0.474 46 H N 2.150 121.270 119.070 0.084 0.000 2.651 46 H HA 0.708 5.264 4.556 -0.000 0.000 0.353 46 H C -1.218 174.225 175.328 0.191 0.000 1.178 46 H CA -1.054 55.066 56.048 0.119 0.000 1.224 46 H CB 2.318 32.154 29.762 0.123 0.000 1.702 46 H HN 0.581 nan 8.280 nan 0.000 0.550 47 D N 0.129 120.722 120.400 0.322 0.000 2.487 47 D HA 0.442 5.082 4.640 -0.000 0.000 0.262 47 D C 1.166 177.785 176.300 0.531 0.000 1.130 47 D CA -0.535 53.694 54.000 0.382 0.000 1.038 47 D CB 0.995 41.928 40.800 0.222 0.000 1.142 47 D HN 0.614 nan 8.370 nan 0.000 0.575 48 A N -0.073 123.058 122.820 0.519 0.000 1.877 48 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 48 A C 1.691 179.354 177.584 0.131 0.000 1.186 48 A CA 0.979 53.126 52.037 0.183 0.000 0.620 48 A CB -0.916 18.149 19.000 0.109 0.000 0.822 48 A HN 0.453 nan 8.150 nan 0.000 0.443 49 L N 0.388 121.701 121.223 0.149 0.000 3.084 49 L HA -0.010 4.330 4.340 -0.000 0.000 0.266 49 L C 0.352 177.277 176.870 0.091 0.000 1.149 49 L CA 0.449 55.351 54.840 0.104 0.000 0.931 49 L CB -1.237 40.888 42.059 0.109 0.000 1.211 49 L HN 0.175 nan 8.230 nan 0.000 0.428 50 V N -1.203 118.767 119.914 0.092 0.000 3.345 50 V HA 0.397 4.517 4.120 -0.000 0.000 0.308 50 V C 0.278 176.367 176.094 -0.008 0.000 1.168 50 V CA -1.007 61.321 62.300 0.045 0.000 1.024 50 V CB 1.928 33.778 31.823 0.045 0.000 1.211 50 V HN 0.273 nan 8.190 nan 0.000 0.461 51 N N 0.605 119.278 118.700 -0.045 0.000 2.932 51 N HA 0.075 4.815 4.740 -0.000 0.000 0.242 51 N C 0.718 176.192 175.510 -0.060 0.000 1.351 51 N CA -0.052 52.972 53.050 -0.045 0.000 0.785 51 N CB 0.995 39.469 38.487 -0.023 0.000 1.501 51 N HN 0.922 nan 8.380 nan 0.000 0.584 52 E N 1.443 121.594 120.200 -0.081 0.000 2.449 52 E HA -0.274 4.076 4.350 -0.000 0.000 0.206 52 E C 0.026 176.594 176.600 -0.052 0.000 1.064 52 E CA 1.351 57.699 56.400 -0.087 0.000 0.875 52 E CB -0.022 29.630 29.700 -0.081 0.000 0.796 52 E HN 0.553 nan 8.360 nan 0.000 0.550 53 D N 1.093 121.473 120.400 -0.033 0.000 2.123 53 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 53 D C 2.057 178.350 176.300 -0.010 0.000 0.992 53 D CA 1.563 55.554 54.000 -0.015 0.000 0.833 53 D CB -0.624 40.175 40.800 -0.002 0.000 0.954 53 D HN 0.373 nan 8.370 nan 0.000 0.455 54 C N 1.127 120.418 119.300 -0.015 0.000 2.429 54 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 54 C C 2.961 177.944 174.990 -0.013 0.000 1.262 54 C CA 0.187 59.202 59.018 -0.004 0.000 1.733 54 C CB -1.175 26.563 27.740 -0.004 0.000 2.010 54 C HN 0.356 nan 8.230 nan 0.000 0.483 55 L N 0.448 121.644 121.223 -0.045 0.000 2.275 55 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 55 L C 2.539 179.396 176.870 -0.021 0.000 1.119 55 L CA 1.110 55.920 54.840 -0.049 0.000 0.790 55 L CB -0.720 41.275 42.059 -0.106 0.000 0.919 55 L HN 0.392 nan 8.230 nan 0.000 0.443 56 K N 0.524 120.915 120.400 -0.015 0.000 2.280 56 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 56 K C 1.964 178.568 176.600 0.006 0.000 1.047 56 K CA 0.803 57.087 56.287 -0.005 0.000 0.942 56 K CB 0.019 32.517 32.500 -0.004 0.000 0.739 56 K HN 0.351 nan 8.250 nan 0.000 0.457 57 L N 0.678 121.909 121.223 0.013 0.000 2.376 57 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 57 L C 0.963 177.849 176.870 0.026 0.000 1.133 57 L CA -0.188 54.668 54.840 0.028 0.000 0.816 57 L CB -0.446 41.642 42.059 0.048 0.000 0.933 57 L HN 0.069 nan 8.230 nan 0.000 0.449 58 A N 1.483 124.312 122.820 0.015 0.000 2.520 58 A HA 0.180 4.500 4.320 -0.000 0.000 0.245 58 A C 0.532 178.121 177.584 0.009 0.000 1.072 58 A CA -0.328 51.716 52.037 0.011 0.000 0.761 58 A CB -0.024 18.982 19.000 0.009 0.000 1.004 58 A HN 0.463 nan 8.150 nan 0.000 0.499 59 R N 3.095 123.599 120.500 0.005 0.000 2.756 59 R HA 0.293 4.633 4.340 -0.000 0.000 0.264 59 R C -2.471 173.831 176.300 0.004 0.000 1.026 59 R CA -0.855 55.248 56.100 0.004 0.000 1.121 59 R CB -0.400 29.899 30.300 -0.001 0.000 0.999 59 R HN 0.471 nan 8.270 nan 0.000 0.449 60 P HA 0.075 nan 4.420 nan 0.000 0.274 60 P C 0.469 177.772 177.300 0.004 0.000 1.231 60 P CA 0.555 63.658 63.100 0.005 0.000 0.790 60 P CB 1.064 32.766 31.700 0.004 0.000 0.951 61 G N 0.660 109.464 108.800 0.005 0.000 2.253 61 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.251 61 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.251 61 G C 0.447 175.349 174.900 0.005 0.000 0.998 61 G CA 0.177 45.280 45.100 0.004 0.000 0.621 61 G HN 0.892 nan 8.290 nan 0.000 0.524 62 A N 0.230 123.053 122.820 0.005 0.000 2.462 62 A HA 0.612 4.932 4.320 -0.000 0.000 0.243 62 A C 0.783 178.378 177.584 0.018 0.000 1.076 62 A CA 0.653 52.694 52.037 0.007 0.000 0.773 62 A CB 0.883 19.886 19.000 0.006 0.000 1.010 62 A HN 1.923 nan 8.150 nan 0.000 0.493 63 V N 4.020 123.947 119.914 0.022 0.000 2.439 63 V HA 0.592 4.712 4.120 -0.000 0.000 0.282 63 V C -0.288 175.842 176.094 0.061 0.000 1.039 63 V CA -0.634 61.688 62.300 0.036 0.000 0.913 63 V CB 0.560 32.399 31.823 0.028 0.000 0.983 63 V HN 0.636 nan 8.190 nan 0.000 0.460 64 L N 5.841 127.117 121.223 0.089 0.000 2.276 64 L HA 0.634 4.974 4.340 -0.000 0.000 0.286 64 L C 0.169 177.141 176.870 0.169 0.000 1.061 64 L CA -0.036 54.904 54.840 0.166 0.000 0.807 64 L CB 1.095 43.259 42.059 0.175 0.000 1.177 64 L HN 0.801 nan 8.230 nan 0.000 0.429 65 E N 3.455 123.738 120.200 0.138 0.000 2.218 65 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 65 E C -1.498 174.963 176.600 -0.232 0.000 0.879 65 E CA -0.813 55.593 56.400 0.010 0.000 0.762 65 E CB 1.574 31.264 29.700 -0.018 0.000 1.166 65 E HN 0.385 nan 8.360 nan 0.000 0.415 66 F N 4.549 124.249 119.950 -0.417 0.000 2.427 66 F HA 0.507 5.034 4.527 -0.000 0.000 0.352 66 F C 0.230 175.862 175.800 -0.280 0.000 1.100 66 F CA -0.150 57.496 58.000 -0.589 0.000 1.191 66 F CB 1.073 39.917 39.000 -0.260 0.000 1.128 66 F HN 0.603 nan 8.300 nan 0.000 0.533 67 A N 5.351 127.689 122.820 -0.804 0.000 2.536 67 A HA 0.500 4.820 4.320 -0.000 0.000 0.219 67 A C 1.779 178.732 177.584 -1.051 0.000 1.926 67 A CA 0.630 52.254 52.037 -0.687 0.000 0.710 67 A CB -1.547 17.241 19.000 -0.353 0.000 1.364 67 A HN 1.478 nan 8.150 nan 0.000 0.522 68 G N 0.059 108.406 108.800 -0.756 0.000 2.561 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.451 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.451 68 G C 0.230 174.936 174.900 -0.324 0.000 1.381 68 G CA 1.390 46.185 45.100 -0.507 0.000 0.942 68 G HN 1.368 nan 8.290 nan 0.000 0.518 69 K N 0.007 120.455 120.400 0.079 0.000 2.397 69 K HA 0.738 5.058 4.320 -0.000 0.000 0.253 69 K C -0.100 176.702 176.600 0.336 0.000 0.932 69 K CA -0.441 55.937 56.287 0.152 0.000 0.795 69 K CB 1.563 34.133 32.500 0.117 0.000 1.159 69 K HN 1.154 nan 8.250 nan 0.000 0.424 70 R N 1.688 122.325 120.500 0.229 0.000 2.766 70 R HA 0.825 5.165 4.340 -0.000 0.000 0.270 70 R C -0.079 176.288 176.300 0.112 0.000 1.035 70 R CA -0.542 55.689 56.100 0.219 0.000 0.911 70 R CB 0.621 31.119 30.300 0.330 0.000 1.243 70 R HN 0.929 nan 8.270 nan 0.000 0.460 71 G N -0.190 108.661 108.800 0.086 0.000 2.496 71 G HA2 0.026 3.986 3.960 -0.000 0.000 0.243 71 G HA3 0.026 3.986 3.960 -0.000 0.000 0.243 71 G C 0.223 175.148 174.900 0.042 0.000 1.176 71 G CA -0.289 44.844 45.100 0.056 0.000 0.940 71 G HN 1.039 nan 8.290 nan 0.000 0.573 75 S N 1.616 117.325 115.700 0.014 0.000 2.422 75 S HA 0.539 5.009 4.470 -0.000 0.000 0.298 75 S C -2.095 172.493 174.600 -0.020 0.000 1.118 75 S CA -0.684 57.514 58.200 -0.002 0.000 1.083 75 S CB 0.309 63.517 63.200 0.014 0.000 0.971 75 S HN 0.355 nan 8.310 nan 0.000 0.478 76 P HA 0.210 nan 4.420 nan 0.000 0.268 76 P C -0.354 176.917 177.300 -0.048 0.000 1.205 76 P CA -0.485 62.584 63.100 -0.051 0.000 0.771 76 P CB 0.530 32.182 31.700 -0.080 0.000 0.858 77 K N 2.193 122.573 120.400 -0.033 0.000 2.295 77 K HA 0.030 4.349 4.320 -0.000 0.000 0.270 77 K C 1.360 177.939 176.600 -0.036 0.000 1.011 77 K CA -0.182 56.090 56.287 -0.026 0.000 0.953 77 K CB 0.547 33.040 32.500 -0.012 0.000 0.956 77 K HN 0.374 nan 8.250 nan 0.000 0.477 78 Q N 2.579 122.360 119.800 -0.031 0.000 2.231 78 Q HA -0.296 4.044 4.340 -0.000 0.000 0.217 78 Q C 1.710 177.689 176.000 -0.036 0.000 1.013 78 Q CA 2.406 58.189 55.803 -0.033 0.000 0.917 78 Q CB -0.152 28.574 28.738 -0.020 0.000 0.968 78 Q HN 0.558 nan 8.270 nan 0.000 0.414 79 R N -0.085 120.399 120.500 -0.027 0.000 2.096 79 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 79 R C 1.580 177.855 176.300 -0.041 0.000 1.127 79 R CA 1.916 58.001 56.100 -0.025 0.000 0.968 79 R CB -0.388 29.906 30.300 -0.010 0.000 0.861 79 R HN 0.349 nan 8.270 nan 0.000 0.440 80 D N -0.064 120.309 120.400 -0.045 0.000 2.178 80 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 80 D C 1.863 178.120 176.300 -0.072 0.000 0.974 80 D CA 1.251 55.217 54.000 -0.056 0.000 0.841 80 D CB -0.044 40.725 40.800 -0.052 0.000 0.953 80 D HN 0.333 nan 8.370 nan 0.000 0.478 81 I N 1.034 121.559 120.570 -0.075 0.000 2.179 81 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 81 I C 2.313 178.385 176.117 -0.075 0.000 1.088 81 I CA 0.871 62.121 61.300 -0.084 0.000 1.357 81 I CB -0.089 37.859 38.000 -0.088 0.000 1.051 81 I HN -0.098 nan 8.210 nan 0.000 0.409 82 S N 0.842 116.501 115.700 -0.069 0.000 2.383 82 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 82 S C 2.004 176.538 174.600 -0.110 0.000 1.026 82 S CA 1.102 59.258 58.200 -0.074 0.000 0.981 82 S CB -0.426 62.738 63.200 -0.060 0.000 0.818 82 S HN 0.339 nan 8.310 nan 0.000 0.472 83 L N 1.138 122.287 121.223 -0.124 0.000 2.056 83 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 83 L C 2.770 179.557 176.870 -0.140 0.000 1.078 83 L CA 1.405 56.138 54.840 -0.179 0.000 0.749 83 L CB -0.401 41.574 42.059 -0.140 0.000 0.901 83 L HN 0.283 nan 8.230 nan 0.000 0.433 84 R N 0.785 121.226 120.500 -0.098 0.000 2.096 84 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 84 R C 2.146 178.406 176.300 -0.066 0.000 1.127 84 R CA 1.405 57.459 56.100 -0.077 0.000 0.968 84 R CB -0.416 29.842 30.300 -0.071 0.000 0.861 84 R HN 0.274 nan 8.270 nan 0.000 0.440 85 L N -0.157 121.026 121.223 -0.066 0.000 2.083 85 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 85 L C 2.332 179.176 176.870 -0.044 0.000 1.083 85 L CA 0.867 55.681 54.840 -0.044 0.000 0.752 85 L CB -0.399 41.640 42.059 -0.033 0.000 0.899 85 L HN 0.078 nan 8.230 nan 0.000 0.433 86 V N -0.449 119.413 119.914 -0.087 0.000 2.307 86 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 86 V C 2.506 178.561 176.094 -0.064 0.000 1.045 86 V CA 1.609 63.852 62.300 -0.095 0.000 1.024 86 V CB -0.392 31.282 31.823 -0.249 0.000 0.651 86 V HN 0.444 nan 8.190 nan 0.000 0.449 87 E N 0.031 120.185 120.200 -0.077 0.000 2.049 87 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 87 E C 2.228 178.812 176.600 -0.027 0.000 1.007 87 E CA 1.767 58.138 56.400 -0.048 0.000 0.809 87 E CB -0.158 29.511 29.700 -0.052 0.000 0.749 87 E HN 0.521 nan 8.360 nan 0.000 0.450 88 L N -0.037 121.170 121.223 -0.026 0.000 2.056 88 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 88 L C 2.581 179.447 176.870 -0.006 0.000 1.078 88 L CA 1.074 55.905 54.840 -0.015 0.000 0.749 88 L CB -0.338 41.711 42.059 -0.016 0.000 0.901 88 L HN 0.147 nan 8.230 nan 0.000 0.433 89 A N -0.172 122.649 122.820 0.002 0.000 1.897 89 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 89 A C 2.364 179.959 177.584 0.018 0.000 1.181 89 A CA 1.079 53.126 52.037 0.017 0.000 0.620 89 A CB -0.392 18.631 19.000 0.039 0.000 0.821 89 A HN 0.280 nan 8.150 nan 0.000 0.443 90 R N -0.438 120.070 120.500 0.014 0.000 2.120 90 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 90 R C 2.188 178.494 176.300 0.011 0.000 1.123 90 R CA 1.103 57.213 56.100 0.017 0.000 0.975 90 R CB -0.415 29.895 30.300 0.016 0.000 0.866 90 R HN 0.503 nan 8.270 nan 0.000 0.446 91 A N 0.149 122.971 122.820 0.004 0.000 2.168 91 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 91 A C 1.400 178.984 177.584 0.001 0.000 1.152 91 A CA 1.055 53.092 52.037 0.001 0.000 0.716 91 A CB -0.089 18.909 19.000 -0.003 0.000 0.794 91 A HN 0.467 nan 8.150 nan 0.000 0.465 92 G N -0.857 107.945 108.800 0.003 0.000 2.130 92 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 92 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 92 G C -0.178 174.718 174.900 -0.006 0.000 0.999 92 G CA -0.012 45.089 45.100 0.002 0.000 0.686 92 G HN 0.469 nan 8.290 nan 0.000 0.515 93 N N 0.053 118.747 118.700 -0.010 0.000 2.483 93 N HA 0.324 5.063 4.740 -0.000 0.000 0.269 93 N C 0.468 175.958 175.510 -0.034 0.000 1.209 93 N CA -0.158 52.880 53.050 -0.021 0.000 0.969 93 N CB 0.495 38.971 38.487 -0.019 0.000 1.173 93 N HN 0.304 nan 8.380 nan 0.000 0.475 94 R N 0.825 121.288 120.500 -0.060 0.000 2.220 94 R HA 0.274 4.614 4.340 -0.000 0.000 0.340 94 R C -0.634 175.602 176.300 -0.108 0.000 1.076 94 R CA -0.340 55.695 56.100 -0.109 0.000 0.920 94 R CB 0.407 30.616 30.300 -0.152 0.000 1.062 94 R HN 0.219 nan 8.270 nan 0.000 0.469 95 V N 5.275 125.137 119.914 -0.085 0.000 2.370 95 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 95 V C -0.501 175.573 176.094 -0.034 0.000 1.029 95 V CA -0.865 61.412 62.300 -0.039 0.000 0.870 95 V CB 1.388 33.214 31.823 0.005 0.000 0.984 95 V HN 0.432 nan 8.190 nan 0.000 0.451 96 L N 6.195 127.407 121.223 -0.019 0.000 2.298 96 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 96 L C -0.273 176.635 176.870 0.063 0.000 1.013 96 L CA -1.003 53.852 54.840 0.025 0.000 0.824 96 L CB 1.226 43.281 42.059 -0.007 0.000 1.221 96 L HN 0.745 nan 8.230 nan 0.000 0.418 97 R N 5.294 125.847 120.500 0.088 0.000 2.204 97 R HA 0.464 4.803 4.340 -0.000 0.000 0.341 97 R C -1.490 174.863 176.300 0.088 0.000 1.035 97 R CA -0.234 55.910 56.100 0.073 0.000 0.887 97 R CB 0.320 30.652 30.300 0.052 0.000 1.114 97 R HN 0.808 nan 8.270 nan 0.000 0.473 98 L N 5.941 127.227 121.223 0.105 0.000 2.257 98 L HA 0.413 4.753 4.340 -0.000 0.000 0.290 98 L C -0.601 176.336 176.870 0.113 0.000 1.044 98 L CA -0.462 54.445 54.840 0.112 0.000 0.810 98 L CB 0.717 42.855 42.059 0.131 0.000 1.193 98 L HN 0.721 nan 8.230 nan 0.000 0.425 99 K N 3.771 124.222 120.400 0.084 0.000 2.259 99 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 99 K C -0.014 176.635 176.600 0.081 0.000 0.942 99 K CA -0.753 55.582 56.287 0.080 0.000 0.816 99 K CB 1.963 34.494 32.500 0.052 0.000 1.155 99 K HN 0.620 nan 8.250 nan 0.000 0.428 100 G N 0.434 109.291 108.800 0.096 0.000 2.398 100 G HA2 0.364 4.324 3.960 -0.000 0.000 0.246 100 G HA3 0.364 4.324 3.960 -0.000 0.000 0.246 100 G C 0.757 175.716 174.900 0.098 0.000 1.289 100 G CA 0.652 45.810 45.100 0.096 0.000 0.869 100 G HN 0.804 nan 8.290 nan 0.000 0.543 101 G N 2.206 111.061 108.800 0.092 0.000 2.536 101 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 101 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 101 G C 0.048 174.991 174.900 0.071 0.000 1.152 101 G CA 0.738 45.902 45.100 0.106 0.000 0.970 101 G HN 1.077 nan 8.290 nan 0.000 0.549 102 D N 1.095 121.535 120.400 0.066 0.000 2.163 102 D HA 0.646 5.286 4.640 -0.000 0.000 0.248 102 D C -1.123 175.159 176.300 -0.030 0.000 1.035 102 D CA -1.678 52.322 54.000 0.000 0.000 0.872 102 D CB 1.815 42.614 40.800 -0.002 0.000 1.183 102 D HN 0.066 nan 8.370 nan 0.000 0.445 103 P HA -0.001 nan 4.420 nan 0.000 0.225 103 P C 0.338 177.649 177.300 0.018 0.000 1.148 103 P CA 0.990 64.010 63.100 -0.134 0.000 0.779 103 P CB 0.107 31.611 31.700 -0.327 0.000 0.780 104 F N -2.131 117.767 119.950 -0.086 0.000 2.682 104 F HA 0.138 4.665 4.527 -0.000 0.000 0.308 104 F C 0.354 175.997 175.800 -0.261 0.000 1.093 104 F CA -0.431 57.483 58.000 -0.143 0.000 1.244 104 F CB 0.915 39.836 39.000 -0.131 0.000 1.052 104 F HN -0.419 nan 8.300 nan 0.000 0.573 105 V N 1.668 121.525 119.914 -0.095 0.000 2.288 105 V HA 0.107 4.227 4.120 -0.000 0.000 0.266 105 V C -0.172 175.705 176.094 -0.362 0.000 1.048 105 V CA -0.769 61.279 62.300 -0.419 0.000 0.842 105 V CB -0.926 30.731 31.823 -0.277 0.000 1.064 105 V HN 0.401 nan 8.190 nan 0.000 0.472 106 F N 2.336 122.212 119.950 -0.123 0.000 3.079 106 F HA -0.243 4.284 4.527 -0.000 0.000 0.274 106 F C 1.594 177.372 175.800 -0.036 0.000 0.940 106 F CA 0.688 58.628 58.000 -0.100 0.000 0.932 106 F CB -1.286 37.612 39.000 -0.168 0.000 0.891 106 F HN 0.563 nan 8.300 nan 0.000 0.722 107 G N 0.020 108.879 108.800 0.099 0.000 3.690 107 G HA2 0.286 4.246 3.960 -0.000 0.000 0.283 107 G HA3 0.286 4.246 3.960 -0.000 0.000 0.283 107 G C 0.737 175.680 174.900 0.073 0.000 1.057 107 G CA -0.183 44.972 45.100 0.092 0.000 0.821 107 G HN 0.370 nan 8.290 nan 0.000 0.526 108 R N -0.513 120.028 120.500 0.067 0.000 3.722 108 R HA -0.229 4.111 4.340 -0.000 0.000 0.284 108 R C 1.460 177.795 176.300 0.059 0.000 1.165 108 R CA 0.721 56.848 56.100 0.045 0.000 0.779 108 R CB -2.243 28.069 30.300 0.020 0.000 1.179 108 R HN 0.458 nan 8.270 nan 0.000 0.491 109 G N 0.672 109.546 108.800 0.124 0.000 2.402 109 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 109 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 109 G C 1.493 176.516 174.900 0.206 0.000 1.162 109 G CA 0.844 46.052 45.100 0.180 0.000 0.777 109 G HN 0.485 nan 8.290 nan 0.000 0.539 110 G N 0.422 109.309 108.800 0.144 0.000 2.422 110 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.218 110 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.218 110 G C 1.586 176.450 174.900 -0.060 0.000 1.140 110 G CA 1.077 46.152 45.100 -0.042 0.000 0.775 110 G HN 0.498 nan 8.290 nan 0.000 0.545 111 E N 0.348 120.527 120.200 -0.035 0.000 2.051 111 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 111 E C 2.436 179.007 176.600 -0.049 0.000 0.991 111 E CA 1.200 57.577 56.400 -0.037 0.000 0.799 111 E CB -0.072 29.616 29.700 -0.020 0.000 0.748 111 E HN 0.543 nan 8.360 nan 0.000 0.449 112 E N 0.160 120.332 120.200 -0.046 0.000 2.051 112 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 112 E C 2.076 178.590 176.600 -0.144 0.000 0.991 112 E CA 0.938 57.296 56.400 -0.070 0.000 0.799 112 E CB -0.145 29.525 29.700 -0.051 0.000 0.748 112 E HN 0.260 nan 8.360 nan 0.000 0.449 113 A N 0.922 123.610 122.820 -0.219 0.000 1.933 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 113 A C 2.057 179.422 177.584 -0.364 0.000 1.175 113 A CA 1.004 52.735 52.037 -0.510 0.000 0.628 113 A CB -0.337 18.320 19.000 -0.571 0.000 0.814 113 A HN 0.113 nan 8.150 nan 0.000 0.444 114 L N -0.174 120.944 121.223 -0.176 0.000 2.056 114 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 114 L C 2.665 179.512 176.870 -0.037 0.000 1.078 114 L CA 2.364 57.151 54.840 -0.089 0.000 0.749 114 L CB -1.642 40.381 42.059 -0.059 0.000 0.901 114 L HN 0.392 nan 8.230 nan 0.000 0.433 115 T N -0.432 114.110 114.554 -0.021 0.000 2.708 115 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 115 T C 1.936 176.707 174.700 0.119 0.000 1.037 115 T CA 0.797 62.943 62.100 0.076 0.000 1.146 115 T CB -0.212 68.674 68.868 0.030 0.000 0.865 115 T HN 0.021 nan 8.240 nan 0.000 0.435 116 L N 1.105 122.323 121.223 -0.009 0.000 1.990 116 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 116 L C 2.701 179.627 176.870 0.094 0.000 1.072 116 L CA 1.439 56.288 54.840 0.016 0.000 0.755 116 L CB -1.406 40.589 42.059 -0.108 0.000 0.889 116 L HN 0.147 nan 8.230 nan 0.000 0.432 117 V N -0.537 119.410 119.914 0.054 0.000 2.343 117 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 117 V C 2.547 178.680 176.094 0.066 0.000 1.051 117 V CA 1.733 64.099 62.300 0.110 0.000 1.036 117 V CB -0.595 31.294 31.823 0.109 0.000 0.654 117 V HN 0.573 nan 8.190 nan 0.000 0.451 118 E N -0.399 119.824 120.200 0.039 0.000 2.171 118 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 118 E C 1.556 178.065 176.600 -0.153 0.000 0.997 118 E CA 1.365 57.735 56.400 -0.051 0.000 0.810 118 E CB -0.075 29.595 29.700 -0.050 0.000 0.738 118 E HN 0.737 nan 8.360 nan 0.000 0.467 119 H N -0.472 118.606 119.070 0.014 0.000 2.487 119 H HA 0.117 4.673 4.556 -0.000 0.000 0.290 119 H C -0.051 175.296 175.328 0.030 0.000 1.081 119 H CA 0.237 56.295 56.048 0.017 0.000 1.116 119 H CB 0.674 30.442 29.762 0.011 0.000 1.560 119 H HN 0.161 nan 8.280 nan 0.000 0.548 120 Q N -0.555 119.310 119.800 0.109 0.000 2.494 120 Q HA -0.136 4.204 4.340 -0.000 0.000 0.266 120 Q C -0.574 175.494 176.000 0.113 0.000 1.053 120 Q CA 0.399 56.258 55.803 0.093 0.000 1.029 120 Q CB -2.003 26.771 28.738 0.060 0.000 1.423 120 Q HN 0.166 nan 8.270 nan 0.000 0.516 121 V N 1.523 121.525 119.914 0.146 0.000 2.370 121 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 121 V C -1.583 174.645 176.094 0.222 0.000 1.029 121 V CA -1.553 60.839 62.300 0.153 0.000 0.870 121 V CB 1.171 33.075 31.823 0.136 0.000 0.984 121 V HN 0.070 nan 8.190 nan 0.000 0.451 122 P HA 0.386 nan 4.420 nan 0.000 0.272 122 P C -0.928 176.534 177.300 0.270 0.000 1.230 122 P CA 0.027 63.220 63.100 0.155 0.000 0.788 122 P CB 0.570 32.308 31.700 0.064 0.000 0.949 123 F N -2.079 117.900 119.950 0.049 0.000 2.713 123 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 123 F C -1.101 174.651 175.800 -0.080 0.000 1.141 123 F CA -1.388 56.643 58.000 0.051 0.000 0.939 123 F CB 1.604 40.631 39.000 0.045 0.000 1.325 123 F HN 0.286 nan 8.300 nan 0.000 0.453 124 R N 2.336 122.772 120.500 -0.107 0.000 2.740 124 R HA 0.726 5.066 4.340 -0.000 0.000 0.282 124 R C -1.748 174.442 176.300 -0.183 0.000 0.969 124 R CA -0.818 54.987 56.100 -0.491 0.000 0.918 124 R CB 1.690 31.181 30.300 -1.348 0.000 1.175 124 R HN 0.733 nan 8.270 nan 0.000 0.464 125 I N 3.815 124.262 120.570 -0.205 0.000 2.392 125 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 125 I C -0.422 175.505 176.117 -0.318 0.000 0.985 125 I CA -0.821 60.351 61.300 -0.214 0.000 1.221 125 I CB 1.711 39.560 38.000 -0.251 0.000 1.366 125 I HN 0.367 nan 8.210 nan 0.000 0.467 126 V N 8.160 127.925 119.914 -0.248 0.000 2.357 126 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 126 V C -2.235 173.779 176.094 -0.133 0.000 1.015 126 V CA -1.709 60.480 62.300 -0.185 0.000 0.827 126 V CB 1.701 33.478 31.823 -0.075 0.000 1.018 126 V HN 0.583 nan 8.190 nan 0.000 0.432 127 P HA 0.214 nan 4.420 nan 0.000 0.266 127 P C 0.280 177.560 177.300 -0.034 0.000 1.193 127 P CA 0.582 63.619 63.100 -0.105 0.000 0.770 127 P CB 0.689 32.350 31.700 -0.065 0.000 0.836 128 G N 1.799 110.586 108.800 -0.023 0.000 2.714 128 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 128 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 128 G C -1.031 173.894 174.900 0.042 0.000 1.308 128 G CA -0.604 44.508 45.100 0.021 0.000 0.964 128 G HN 0.325 nan 8.290 nan 0.000 0.484 129 I N 1.167 121.774 120.570 0.062 0.000 2.533 129 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 129 I C 1.066 177.247 176.117 0.106 0.000 1.109 129 I CA 0.097 61.448 61.300 0.085 0.000 1.412 129 I CB 0.751 38.803 38.000 0.086 0.000 1.396 129 I HN 0.289 nan 8.210 nan 0.000 0.543 130 T N 4.992 119.635 114.554 0.148 0.000 2.889 130 T HA 0.439 4.789 4.350 -0.000 0.000 0.291 130 T C 1.275 176.121 174.700 0.243 0.000 0.995 130 T CA -0.075 62.163 62.100 0.230 0.000 1.092 130 T CB 1.170 70.217 68.868 0.298 0.000 0.954 130 T HN 0.709 nan 8.240 nan 0.000 0.506 131 A N 3.757 126.723 122.820 0.244 0.000 1.978 131 A HA 0.075 4.394 4.320 -0.000 0.000 0.220 131 A C 2.297 179.903 177.584 0.037 0.000 1.170 131 A CA 1.941 54.035 52.037 0.094 0.000 0.636 131 A CB -1.169 17.850 19.000 0.031 0.000 0.810 131 A HN 0.979 nan 8.150 nan 0.000 0.448 132 G N -1.158 107.721 108.800 0.132 0.000 2.625 132 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 132 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 132 G C 1.185 176.205 174.900 0.198 0.000 1.132 132 G CA 1.120 46.243 45.100 0.038 0.000 0.782 132 G HN 0.524 nan 8.290 nan 0.000 0.538 133 I N -1.128 119.612 120.570 0.282 0.000 3.669 133 I HA 0.196 4.366 4.170 -0.000 0.000 0.255 133 I C 2.812 179.048 176.117 0.198 0.000 1.144 133 I CA 0.525 61.981 61.300 0.260 0.000 1.447 133 I CB -0.492 37.688 38.000 0.300 0.000 1.622 133 I HN 0.036 nan 8.210 nan 0.000 0.435 134 G N 1.096 110.010 108.800 0.192 0.000 2.446 134 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 134 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 134 G C 1.632 176.654 174.900 0.203 0.000 1.168 134 G CA 1.099 46.324 45.100 0.208 0.000 0.771 134 G HN 0.480 nan 8.290 nan 0.000 0.551 135 G N 0.928 109.779 108.800 0.086 0.000 2.476 135 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 135 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 135 G C 1.813 176.766 174.900 0.088 0.000 1.164 135 G CA 0.853 45.966 45.100 0.022 0.000 0.768 135 G HN 0.413 nan 8.290 nan 0.000 0.560 136 L N 0.658 121.927 121.223 0.076 0.000 2.083 136 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 136 L C 3.420 180.380 176.870 0.150 0.000 1.083 136 L CA 0.939 55.821 54.840 0.069 0.000 0.752 136 L CB -0.472 41.602 42.059 0.024 0.000 0.899 136 L HN 0.342 nan 8.230 nan 0.000 0.433 137 A N -0.790 122.172 122.820 0.237 0.000 1.978 137 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 137 A C 1.907 179.748 177.584 0.429 0.000 1.170 137 A CA 1.480 53.711 52.037 0.322 0.000 0.636 137 A CB -0.693 18.516 19.000 0.349 0.000 0.810 137 A HN 0.398 nan 8.150 nan 0.000 0.448 138 Y N -0.935 119.462 120.300 0.162 0.000 2.544 138 Y HA 0.252 4.802 4.550 -0.000 0.000 0.286 138 Y C 2.322 178.103 175.900 -0.198 0.000 1.141 138 Y CA 0.248 58.350 58.100 0.003 0.000 1.299 138 Y CB -0.056 38.403 38.460 -0.002 0.000 1.030 138 Y HN 0.316 nan 8.280 nan 0.000 0.543 139 A N -0.920 121.931 122.820 0.051 0.000 2.345 139 A HA 0.476 4.796 4.320 -0.000 0.000 0.225 139 A C 1.802 179.364 177.584 -0.035 0.000 1.243 139 A CA 0.524 52.542 52.037 -0.032 0.000 0.875 139 A CB -0.855 18.144 19.000 -0.001 0.000 0.929 139 A HN 0.457 nan 8.150 nan 0.000 0.502 140 G N -0.362 108.442 108.800 0.006 0.000 2.176 140 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 140 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 140 G C -0.074 174.857 174.900 0.052 0.000 1.024 140 G CA 0.445 45.580 45.100 0.058 0.000 0.755 140 G HN 0.537 nan 8.290 nan 0.000 0.507 141 I N 1.988 122.592 120.570 0.057 0.000 2.390 141 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 141 I C -2.020 174.126 176.117 0.048 0.000 1.016 141 I CA -2.459 58.858 61.300 0.028 0.000 1.151 141 I CB 2.165 40.167 38.000 0.005 0.000 1.293 141 I HN -0.099 nan 8.210 nan 0.000 0.458 142 P HA 0.050 nan 4.420 nan 0.000 0.275 142 P C 0.607 177.946 177.300 0.065 0.000 1.227 142 P CA -0.107 63.028 63.100 0.057 0.000 0.781 142 P CB 2.289 34.007 31.700 0.030 0.000 0.906 143 V N 2.221 122.194 119.914 0.098 0.000 2.871 143 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 143 V C 0.747 176.911 176.094 0.116 0.000 1.082 143 V CA 1.841 64.207 62.300 0.109 0.000 1.105 143 V CB -0.231 31.707 31.823 0.192 0.000 0.713 143 V HN 0.640 nan 8.190 nan 0.000 0.473 144 T N -0.250 114.373 114.554 0.115 0.000 2.916 144 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 144 T C -1.474 173.312 174.700 0.144 0.000 1.031 144 T CA -0.364 61.796 62.100 0.100 0.000 0.993 144 T CB 1.114 70.036 68.868 0.090 0.000 1.045 144 T HN 0.415 nan 8.240 nan 0.000 0.454 145 H N 4.115 123.163 119.070 -0.037 0.000 3.240 145 H HA 0.181 4.737 4.556 -0.000 0.000 0.329 145 H C 1.096 176.365 175.328 -0.098 0.000 1.024 145 H CA -0.923 55.099 56.048 -0.043 0.000 1.487 145 H CB 0.972 30.724 29.762 -0.017 0.000 1.909 145 H HN 0.575 nan 8.280 nan 0.000 0.465 146 R N 2.786 123.034 120.500 -0.419 0.000 2.224 146 R HA -0.308 4.032 4.340 -0.000 0.000 0.255 146 R C 1.223 177.316 176.300 -0.345 0.000 1.130 146 R CA 2.030 57.903 56.100 -0.379 0.000 0.957 146 R CB -0.882 29.247 30.300 -0.285 0.000 0.907 146 R HN 0.586 nan 8.270 nan 0.000 0.446 147 E N 0.457 120.420 120.200 -0.395 0.000 2.038 147 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 147 E C 2.176 178.719 176.600 -0.095 0.000 1.000 147 E CA 1.843 58.142 56.400 -0.168 0.000 0.803 147 E CB 0.001 29.645 29.700 -0.094 0.000 0.750 147 E HN 0.221 nan 8.360 nan 0.000 0.448 148 V N 0.326 120.197 119.914 -0.071 0.000 2.407 148 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 148 V C 0.519 176.586 176.094 -0.045 0.000 1.041 148 V CA 1.550 63.848 62.300 -0.003 0.000 1.040 148 V CB -0.825 31.043 31.823 0.075 0.000 0.671 148 V HN 0.456 nan 8.190 nan 0.000 0.455 149 N N -2.173 116.439 118.700 -0.146 0.000 2.405 149 N HA 0.335 5.074 4.740 -0.000 0.000 0.274 149 N C -0.750 174.562 175.510 -0.330 0.000 1.170 149 N CA -0.674 52.301 53.050 -0.125 0.000 0.848 149 N CB 1.204 39.684 38.487 -0.012 0.000 1.629 149 N HN 0.110 nan 8.380 nan 0.000 0.481 150 H N -0.054 119.037 119.070 0.035 0.000 2.542 150 H HA 0.631 5.187 4.556 -0.000 0.000 0.283 150 H C -0.621 174.732 175.328 0.043 0.000 1.059 150 H CA 0.079 56.146 56.048 0.032 0.000 1.162 150 H CB 0.863 30.636 29.762 0.019 0.000 1.539 150 H HN 0.729 nan 8.280 nan 0.000 0.543 151 A N 0.493 123.376 122.820 0.106 0.000 2.574 151 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 151 A C -1.516 176.134 177.584 0.111 0.000 1.062 151 A CA -0.666 51.434 52.037 0.105 0.000 0.686 151 A CB 1.268 20.327 19.000 0.098 0.000 1.285 151 A HN 0.050 nan 8.150 nan 0.000 0.403 152 V N -0.523 119.482 119.914 0.151 0.000 2.932 152 V HA 0.805 4.924 4.120 -0.000 0.000 0.307 152 V C -0.325 175.935 176.094 0.277 0.000 1.147 152 V CA -0.680 61.747 62.300 0.212 0.000 0.951 152 V CB 1.655 33.690 31.823 0.353 0.000 1.031 152 V HN 0.903 nan 8.190 nan 0.000 0.426 153 T N 3.381 118.089 114.554 0.256 0.000 2.829 153 T HA 0.744 5.094 4.350 -0.000 0.000 0.280 153 T C -0.886 174.050 174.700 0.394 0.000 0.999 153 T CA -0.089 62.187 62.100 0.293 0.000 0.983 153 T CB 1.089 70.038 68.868 0.134 0.000 0.968 153 T HN 0.456 nan 8.240 nan 0.000 0.446 154 F N 3.759 123.803 119.950 0.156 0.000 2.495 154 F HA 0.715 5.242 4.527 0.000 0.000 0.327 154 F C 0.051 176.049 175.800 0.331 0.000 1.103 154 F CA -1.163 57.015 58.000 0.297 0.000 0.949 154 F CB 1.545 40.732 39.000 0.312 0.000 1.142 154 F HN 0.247 nan 8.300 nan 0.000 0.457 155 L N 0.544 122.015 121.223 0.412 0.000 2.469 155 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 155 L C -1.312 175.372 176.870 -0.309 0.000 1.006 155 L CA -0.700 54.197 54.840 0.095 0.000 0.832 155 L CB 2.173 44.214 42.059 -0.030 0.000 1.421 155 L HN 0.523 nan 8.230 nan 0.000 0.410 156 T N -0.035 114.130 114.554 -0.647 0.000 2.845 156 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 156 T C 0.847 175.505 174.700 -0.070 0.000 0.980 156 T CA 0.072 61.893 62.100 -0.464 0.000 1.071 156 T CB 1.458 70.073 68.868 -0.422 0.000 0.941 156 T HN 0.880 nan 8.240 nan 0.000 0.487 157 G N -0.374 108.474 108.800 0.080 0.000 3.434 157 G HA2 0.052 4.012 3.960 -0.000 0.000 0.258 157 G HA3 0.052 4.012 3.960 -0.000 0.000 0.258 157 G C 0.894 175.939 174.900 0.241 0.000 1.128 157 G CA -0.258 44.970 45.100 0.214 0.000 0.792 157 G HN 0.917 nan 8.290 nan 0.000 0.539 158 H N 1.332 120.460 119.070 0.098 0.000 2.319 158 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 158 H C 0.685 176.097 175.328 0.140 0.000 1.092 158 H CA 1.918 58.047 56.048 0.136 0.000 1.302 158 H CB 0.280 30.079 29.762 0.061 0.000 1.373 158 H HN 0.336 nan 8.280 nan 0.000 0.497 159 D N -0.807 119.618 120.400 0.040 0.000 2.587 159 D HA 0.147 4.787 4.640 -0.000 0.000 0.233 159 D C -0.198 176.023 176.300 -0.133 0.000 1.213 159 D CA 0.051 54.002 54.000 -0.082 0.000 0.827 159 D CB 0.595 41.406 40.800 0.018 0.000 1.006 159 D HN 0.124 nan 8.370 nan 0.000 0.490 160 S N 0.081 115.656 115.700 -0.210 0.000 2.519 160 S HA 0.136 4.606 4.470 -0.000 0.000 0.245 160 S C 0.654 174.999 174.600 -0.426 0.000 1.152 160 S CA -0.651 57.457 58.200 -0.154 0.000 1.175 160 S CB -0.116 63.164 63.200 0.132 0.000 0.829 160 S HN 0.354 nan 8.310 nan 0.000 0.472 165 P HA 0.602 nan 4.420 nan 0.000 0.275 165 P C -1.377 175.936 177.300 0.021 0.000 1.502 165 P CA -0.276 62.831 63.100 0.012 0.000 1.147 165 P CB 1.277 32.984 31.700 0.011 0.000 1.161 166 D N 1.629 122.058 120.400 0.049 0.000 2.264 166 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 166 D C 0.655 176.994 176.300 0.066 0.000 1.113 166 D CA -0.308 53.742 54.000 0.084 0.000 0.871 166 D CB 1.884 42.803 40.800 0.198 0.000 1.167 166 D HN 0.146 nan 8.370 nan 0.000 0.447 167 R N 1.710 122.229 120.500 0.032 0.000 2.275 167 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 167 R C 0.424 176.701 176.300 -0.038 0.000 0.989 167 R CA 0.018 56.121 56.100 0.005 0.000 1.016 167 R CB 0.088 30.389 30.300 0.001 0.000 0.918 167 R HN 0.467 nan 8.270 nan 0.000 0.473 168 I N 1.489 122.003 120.570 -0.093 0.000 2.710 168 I HA -0.125 4.045 4.170 -0.000 0.000 0.286 168 I C 0.311 176.287 176.117 -0.234 0.000 1.181 168 I CA 0.260 61.385 61.300 -0.293 0.000 1.430 168 I CB 0.352 37.934 38.000 -0.696 0.000 1.367 168 I HN 0.098 nan 8.210 nan 0.000 0.577 169 N N 5.261 123.838 118.700 -0.206 0.000 2.555 169 N HA 0.091 4.831 4.740 -0.000 0.000 0.244 169 N C 0.399 175.840 175.510 -0.116 0.000 1.114 169 N CA -0.270 52.724 53.050 -0.094 0.000 0.963 169 N CB 0.331 38.792 38.487 -0.044 0.000 1.276 169 N HN 0.491 nan 8.380 nan 0.000 0.510 170 W N 1.391 122.701 121.300 0.017 0.000 2.425 170 W HA -0.079 4.581 4.660 -0.000 0.000 0.277 170 W C 2.244 178.774 176.519 0.018 0.000 1.231 170 W CA 0.001 57.356 57.345 0.017 0.000 1.248 170 W CB 0.116 29.583 29.460 0.011 0.000 1.117 170 W HN 0.581 nan 8.180 nan 0.000 0.568 171 Q N 0.384 120.308 119.800 0.206 0.000 2.084 171 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 171 Q C 2.310 178.364 176.000 0.090 0.000 0.978 171 Q CA 2.333 58.214 55.803 0.130 0.000 0.844 171 Q CB -1.064 27.729 28.738 0.091 0.000 0.898 171 Q HN 0.208 nan 8.270 nan 0.000 0.426 172 G N 0.545 109.379 108.800 0.056 0.000 2.394 172 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 172 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 172 G C 1.410 176.329 174.900 0.033 0.000 1.176 172 G CA 0.743 45.862 45.100 0.031 0.000 0.786 172 G HN 0.369 nan 8.290 nan 0.000 0.533 173 I N 1.893 122.471 120.570 0.015 0.000 2.151 173 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 173 I C 3.256 179.423 176.117 0.084 0.000 1.080 173 I CA 1.572 62.883 61.300 0.018 0.000 1.339 173 I CB -1.110 36.849 38.000 -0.068 0.000 1.039 173 I HN 0.274 nan 8.210 nan 0.000 0.409 174 A N 0.240 123.136 122.820 0.127 0.000 1.873 174 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 174 A C 2.602 180.235 177.584 0.082 0.000 1.186 174 A CA 2.068 54.179 52.037 0.122 0.000 0.616 174 A CB -0.758 18.324 19.000 0.136 0.000 0.823 174 A HN 0.391 nan 8.150 nan 0.000 0.442 175 S N -1.016 114.726 115.700 0.070 0.000 2.356 175 S HA -0.033 4.437 4.470 -0.000 0.000 0.223 175 S C 1.837 176.467 174.600 0.050 0.000 1.032 175 S CA 1.415 59.648 58.200 0.054 0.000 1.005 175 S CB -0.318 62.910 63.200 0.046 0.000 0.867 175 S HN 0.768 nan 8.310 nan 0.000 0.449 176 G N -0.588 108.242 108.800 0.050 0.000 2.939 176 G HA2 0.233 4.193 3.960 -0.000 0.000 0.216 176 G HA3 0.233 4.193 3.960 -0.000 0.000 0.216 176 G C 0.027 174.961 174.900 0.056 0.000 1.125 176 G CA -0.160 44.968 45.100 0.047 0.000 0.766 176 G HN 0.373 nan 8.290 nan 0.000 0.541 177 S N 1.496 117.232 115.700 0.060 0.000 2.532 177 S HA 0.362 4.832 4.470 -0.000 0.000 0.256 177 S C -1.970 172.669 174.600 0.065 0.000 1.298 177 S CA -0.821 57.420 58.200 0.068 0.000 1.166 177 S CB 2.239 65.481 63.200 0.071 0.000 1.022 177 S HN -0.041 nan 8.310 nan 0.000 0.480 178 P HA -0.035 nan 4.420 nan 0.000 0.221 178 P C -0.060 177.267 177.300 0.045 0.000 1.145 178 P CA 0.813 63.945 63.100 0.053 0.000 0.795 178 P CB 0.180 31.911 31.700 0.052 0.000 0.775 179 V N 0.513 120.456 119.914 0.049 0.000 2.540 179 V HA 0.339 4.459 4.120 -0.000 0.000 0.302 179 V C -0.052 176.059 176.094 0.028 0.000 1.035 179 V CA -0.680 61.639 62.300 0.030 0.000 0.873 179 V CB 2.276 34.118 31.823 0.032 0.000 0.992 179 V HN -0.185 nan 8.190 nan 0.000 0.428 180 I N 4.691 125.260 120.570 -0.001 0.000 2.418 180 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 180 I C -0.699 175.358 176.117 -0.099 0.000 1.008 180 I CA -0.851 60.444 61.300 -0.008 0.000 1.104 180 I CB 2.091 40.119 38.000 0.047 0.000 1.264 180 I HN 0.244 nan 8.210 nan 0.000 0.438 181 V N 7.260 127.055 119.914 -0.198 0.000 2.370 181 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 181 V C 0.017 176.011 176.094 -0.167 0.000 1.023 181 V CA -0.362 61.727 62.300 -0.350 0.000 0.857 181 V CB 1.565 32.878 31.823 -0.850 0.000 0.985 181 V HN 0.646 nan 8.190 nan 0.000 0.443 182 M N 5.683 125.193 119.600 -0.151 0.000 2.085 182 M HA 0.502 4.982 4.480 -0.000 0.000 0.309 182 M C -1.416 174.865 176.300 -0.031 0.000 0.947 182 M CA -0.453 54.843 55.300 -0.007 0.000 0.918 182 M CB 1.612 34.216 32.600 0.006 0.000 1.504 182 M HN 0.484 nan 8.290 nan 0.000 0.420 183 Y N 2.423 122.691 120.300 -0.054 0.000 2.301 183 Y HA 0.377 4.927 4.550 0.000 0.000 0.325 183 Y C 0.958 176.830 175.900 -0.047 0.000 1.203 183 Y CA -0.415 57.666 58.100 -0.031 0.000 1.255 183 Y CB 0.850 39.306 38.460 -0.007 0.000 1.232 183 Y HN 0.682 nan 8.280 nan 0.000 0.501 184 M N 0.919 120.618 119.600 0.164 0.000 2.303 184 M HA -0.285 4.195 4.480 -0.000 0.000 0.189 184 M C 0.058 176.448 176.300 0.150 0.000 0.688 184 M CA 0.972 56.364 55.300 0.153 0.000 0.479 184 M CB -1.249 31.457 32.600 0.176 0.000 1.094 184 M HN 0.737 nan 8.290 nan 0.000 0.907 185 A N -0.877 122.014 122.820 0.119 0.000 2.508 185 A HA 0.313 4.633 4.320 -0.000 0.000 0.250 185 A C 1.586 179.244 177.584 0.123 0.000 1.208 185 A CA -0.289 51.826 52.037 0.130 0.000 0.960 185 A CB 0.257 19.321 19.000 0.108 0.000 1.099 185 A HN 0.524 nan 8.150 nan 0.000 0.542 186 M N 0.049 119.712 119.600 0.106 0.000 2.077 186 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 186 M C 1.965 178.254 176.300 -0.018 0.000 1.070 186 M CA 1.723 57.077 55.300 0.090 0.000 1.125 186 M CB -1.197 31.443 32.600 0.068 0.000 1.339 186 M HN 0.434 nan 8.290 nan 0.000 0.409 187 K N -0.274 120.050 120.400 -0.127 0.000 2.074 187 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 187 K C 1.108 177.454 176.600 -0.423 0.000 1.048 187 K CA 1.259 57.340 56.287 -0.343 0.000 0.926 187 K CB 0.021 32.190 32.500 -0.553 0.000 0.713 187 K HN 0.426 nan 8.250 nan 0.000 0.444 188 H N -0.836 118.244 119.070 0.016 0.000 2.472 188 H HA 0.082 4.638 4.556 -0.000 0.000 0.287 188 H C 0.930 176.253 175.328 -0.009 0.000 1.112 188 H CA -0.146 55.898 56.048 -0.006 0.000 1.021 188 H CB 0.357 30.110 29.762 -0.015 0.000 1.635 188 H HN 0.133 nan 8.280 nan 0.000 0.559 189 I N 1.162 121.780 120.570 0.080 0.000 2.286 189 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 189 I C 2.386 178.524 176.117 0.036 0.000 1.115 189 I CA 1.200 62.552 61.300 0.087 0.000 1.392 189 I CB -0.344 37.751 38.000 0.158 0.000 1.065 189 I HN 0.318 nan 8.210 nan 0.000 0.418 190 G N -0.295 108.516 108.800 0.018 0.000 2.404 190 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 190 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 190 G C 1.753 176.624 174.900 -0.050 0.000 1.174 190 G CA 0.713 45.807 45.100 -0.011 0.000 0.780 190 G HN 0.563 nan 8.290 nan 0.000 0.537 191 A N 0.593 123.385 122.820 -0.046 0.000 1.902 191 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 191 A C 2.406 179.834 177.584 -0.259 0.000 1.181 191 A CA 1.271 53.236 52.037 -0.120 0.000 0.623 191 A CB -0.351 18.596 19.000 -0.088 0.000 0.818 191 A HN 0.363 nan 8.150 nan 0.000 0.443 192 I N -0.965 119.460 120.570 -0.241 0.000 2.142 192 I HA -0.214 3.955 4.170 -0.000 0.000 0.240 192 I C 2.637 178.495 176.117 -0.431 0.000 1.078 192 I CA 1.779 62.797 61.300 -0.469 0.000 1.343 192 I CB -0.473 37.421 38.000 -0.176 0.000 1.046 192 I HN 0.224 nan 8.210 nan 0.000 0.405 193 T N 0.376 114.814 114.554 -0.193 0.000 2.803 193 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 193 T C 1.902 176.520 174.700 -0.136 0.000 1.052 193 T CA 1.443 63.474 62.100 -0.115 0.000 1.136 193 T CB -0.197 68.652 68.868 -0.033 0.000 0.864 193 T HN 0.481 nan 8.240 nan 0.000 0.467 194 A N 1.995 124.716 122.820 -0.166 0.000 1.872 194 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 194 A C 2.236 179.710 177.584 -0.183 0.000 1.187 194 A CA 1.357 53.309 52.037 -0.141 0.000 0.614 194 A CB -0.580 18.345 19.000 -0.125 0.000 0.826 194 A HN 0.399 nan 8.150 nan 0.000 0.442 195 N N 0.187 118.685 118.700 -0.338 0.000 2.061 195 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 195 N C 1.478 176.888 175.510 -0.167 0.000 1.030 195 N CA 1.394 54.214 53.050 -0.383 0.000 0.856 195 N CB -0.561 37.304 38.487 -1.037 0.000 1.023 195 N HN 0.288 nan 8.380 nan 0.000 0.424 196 L N 1.187 122.309 121.223 -0.168 0.000 2.017 196 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 196 L C 2.224 179.102 176.870 0.014 0.000 1.073 196 L CA 1.088 55.934 54.840 0.011 0.000 0.745 196 L CB -0.943 41.129 42.059 0.022 0.000 0.894 196 L HN 0.154 nan 8.230 nan 0.000 0.432 197 I N -0.913 119.643 120.570 -0.023 0.000 2.252 197 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 197 I C 2.509 178.625 176.117 -0.003 0.000 1.102 197 I CA 1.107 62.402 61.300 -0.009 0.000 1.385 197 I CB -0.442 37.548 38.000 -0.018 0.000 1.064 197 I HN 0.206 nan 8.210 nan 0.000 0.414 198 A N 0.657 123.466 122.820 -0.017 0.000 2.024 198 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 198 A C 2.308 179.907 177.584 0.026 0.000 1.164 198 A CA 1.904 53.939 52.037 -0.003 0.000 0.643 198 A CB -1.280 17.708 19.000 -0.019 0.000 0.806 198 A HN 0.492 nan 8.150 nan 0.000 0.451 199 G N -2.422 106.406 108.800 0.046 0.000 2.813 199 G HA2 0.356 4.316 3.960 -0.000 0.000 0.209 199 G HA3 0.356 4.316 3.960 -0.000 0.000 0.209 199 G C 1.069 176.003 174.900 0.057 0.000 1.150 199 G CA 0.642 45.785 45.100 0.072 0.000 0.785 199 G HN 1.652 nan 8.290 nan 0.000 0.535 200 G N -0.819 108.006 108.800 0.042 0.000 2.192 200 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.193 200 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.193 200 G C 0.515 175.436 174.900 0.035 0.000 0.999 200 G CA -0.506 44.616 45.100 0.036 0.000 0.659 200 G HN 0.366 nan 8.290 nan 0.000 0.503 201 R N 1.150 121.674 120.500 0.040 0.000 2.643 201 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 201 R C 0.658 176.973 176.300 0.026 0.000 1.061 201 R CA 0.264 56.386 56.100 0.037 0.000 1.107 201 R CB 1.064 31.390 30.300 0.043 0.000 0.999 201 R HN 0.313 nan 8.270 nan 0.000 0.460 202 S N 3.556 119.270 115.700 0.024 0.000 2.531 202 S HA 0.205 4.675 4.470 -0.000 0.000 0.279 202 S C -2.035 172.575 174.600 0.016 0.000 1.305 202 S CA -1.251 56.960 58.200 0.019 0.000 1.058 202 S CB 0.477 63.689 63.200 0.020 0.000 0.899 202 S HN 0.251 nan 8.310 nan 0.000 0.493 203 P HA 0.086 nan 4.420 nan 0.000 0.271 203 P C 0.061 177.369 177.300 0.014 0.000 1.238 203 P CA 0.672 63.779 63.100 0.011 0.000 0.794 203 P CB 0.115 31.819 31.700 0.007 0.000 0.959 204 D N -2.747 117.662 120.400 0.016 0.000 2.860 204 D HA -0.277 4.363 4.640 -0.000 0.000 0.229 204 D C -0.198 176.113 176.300 0.018 0.000 1.169 204 D CA 1.146 55.156 54.000 0.017 0.000 0.737 204 D CB -2.077 38.731 40.800 0.014 0.000 1.080 204 D HN 0.586 nan 8.370 nan 0.000 0.424 205 E N 0.159 120.371 120.200 0.019 0.000 2.338 205 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 205 E C -2.233 174.378 176.600 0.018 0.000 1.029 205 E CA -2.183 54.229 56.400 0.019 0.000 0.872 205 E CB 0.749 30.461 29.700 0.020 0.000 1.015 205 E HN 0.052 nan 8.360 nan 0.000 0.417 206 P HA -0.055 nan 4.420 nan 0.000 0.264 206 P C -1.230 176.072 177.300 0.004 0.000 1.193 206 P CA 0.149 63.258 63.100 0.015 0.000 0.763 206 P CB 0.644 32.351 31.700 0.011 0.000 0.810 207 V N 2.465 122.385 119.914 0.011 0.000 2.789 207 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 207 V C -0.130 175.960 176.094 -0.007 0.000 1.073 207 V CA -0.879 61.405 62.300 -0.027 0.000 0.921 207 V CB 2.083 33.898 31.823 -0.014 0.000 1.009 207 V HN 0.606 nan 8.190 nan 0.000 0.426 208 A N 3.121 125.884 122.820 -0.094 0.000 2.386 208 A HA 0.937 5.257 4.320 -0.000 0.000 0.311 208 A C -1.423 176.052 177.584 -0.182 0.000 1.068 208 A CA -0.407 51.611 52.037 -0.033 0.000 0.743 208 A CB 1.204 20.192 19.000 -0.020 0.000 1.258 208 A HN 0.633 nan 8.150 nan 0.000 0.429 209 F N 1.285 121.215 119.950 -0.034 0.000 2.444 209 F HA 0.521 5.048 4.527 -0.000 0.000 0.342 209 F C -0.082 175.692 175.800 -0.043 0.000 1.121 209 F CA -0.536 57.440 58.000 -0.041 0.000 0.997 209 F CB 2.439 41.419 39.000 -0.034 0.000 1.130 209 F HN 0.256 nan 8.300 nan 0.000 0.454 210 V N 3.146 123.110 119.914 0.083 0.000 2.304 210 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 210 V C -0.411 175.705 176.094 0.037 0.000 1.018 210 V CA -0.928 61.397 62.300 0.041 0.000 0.814 210 V CB 0.818 32.637 31.823 -0.006 0.000 1.021 210 V HN 0.828 nan 8.190 nan 0.000 0.440 211 C N 4.941 124.269 119.300 0.047 0.000 2.452 211 C HA 0.313 4.773 4.460 -0.000 0.000 0.379 211 C C 1.287 176.280 174.990 0.004 0.000 1.275 211 C CA -0.635 58.400 59.018 0.029 0.000 2.056 211 C CB -0.376 27.378 27.740 0.024 0.000 2.506 211 C HN 0.990 nan 8.230 nan 0.000 0.560 212 N N 0.834 119.533 118.700 -0.002 0.000 2.714 212 N HA -0.196 4.544 4.740 -0.000 0.000 0.252 212 N C 0.133 175.623 175.510 -0.033 0.000 1.014 212 N CA 0.984 54.025 53.050 -0.015 0.000 0.735 212 N CB -0.902 37.578 38.487 -0.012 0.000 0.924 212 N HN 0.986 nan 8.380 nan 0.000 0.540 213 A N 0.065 122.861 122.820 -0.040 0.000 2.584 213 A HA 0.368 4.688 4.320 -0.000 0.000 0.239 213 A C 1.508 179.002 177.584 -0.150 0.000 1.043 213 A CA 0.981 52.978 52.037 -0.065 0.000 0.756 213 A CB -0.086 18.880 19.000 -0.057 0.000 0.963 213 A HN 1.618 nan 8.150 nan 0.000 0.511 214 A N 1.544 124.232 122.820 -0.219 0.000 2.925 214 A HA -0.012 4.308 4.320 -0.000 0.000 0.265 214 A C 0.798 178.260 177.584 -0.203 0.000 1.419 214 A CA 1.731 53.473 52.037 -0.491 0.000 0.807 214 A CB -2.492 15.904 19.000 -1.006 0.000 1.043 214 A HN 2.793 nan 8.150 nan 0.000 0.600 215 T N -5.004 109.502 114.554 -0.079 0.000 2.916 215 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 215 T C -1.781 172.917 174.700 -0.003 0.000 1.064 215 T CA -1.263 60.819 62.100 -0.031 0.000 1.011 215 T CB 2.024 70.874 68.868 -0.030 0.000 1.152 215 T HN -0.091 nan 8.240 nan 0.000 0.510 216 P HA 0.009 nan 4.420 nan 0.000 0.225 216 P C 0.945 178.241 177.300 -0.007 0.000 1.148 216 P CA 0.768 63.871 63.100 0.004 0.000 0.779 216 P CB 0.006 31.710 31.700 0.006 0.000 0.780 217 Q N -1.002 118.792 119.800 -0.010 0.000 2.451 217 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 217 Q C 0.798 176.789 176.000 -0.015 0.000 0.947 217 Q CA 0.150 55.945 55.803 -0.013 0.000 0.937 217 Q CB -0.590 28.140 28.738 -0.013 0.000 1.025 217 Q HN 0.401 nan 8.270 nan 0.000 0.511 218 Q N 0.642 120.432 119.800 -0.016 0.000 2.398 218 Q HA 0.103 4.442 4.340 -0.000 0.000 0.329 218 Q C -1.020 174.970 176.000 -0.017 0.000 1.079 218 Q CA 0.190 55.983 55.803 -0.017 0.000 1.041 218 Q CB 0.292 29.021 28.738 -0.016 0.000 1.084 218 Q HN 0.306 nan 8.270 nan 0.000 0.386 219 A N 3.949 126.763 122.820 -0.010 0.000 2.401 219 A HA 0.715 5.035 4.320 -0.000 0.000 0.310 219 A C -1.368 176.220 177.584 0.007 0.000 1.075 219 A CA -0.659 51.374 52.037 -0.008 0.000 0.746 219 A CB 1.945 20.938 19.000 -0.011 0.000 1.277 219 A HN 0.523 nan 8.150 nan 0.000 0.425 220 V N 1.995 121.913 119.914 0.007 0.000 2.656 220 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 220 V C -1.047 175.069 176.094 0.037 0.000 1.051 220 V CA -0.503 61.815 62.300 0.029 0.000 0.893 220 V CB 1.584 33.413 31.823 0.010 0.000 0.999 220 V HN 0.898 nan 8.190 nan 0.000 0.426 221 L N 4.249 125.525 121.223 0.089 0.000 2.349 221 L HA 0.667 5.007 4.340 -0.000 0.000 0.278 221 L C -0.324 176.628 176.870 0.137 0.000 0.996 221 L CA 0.132 55.019 54.840 0.078 0.000 0.825 221 L CB 1.745 43.812 42.059 0.013 0.000 1.243 221 L HN 0.714 nan 8.230 nan 0.000 0.412 222 E N 3.171 123.418 120.200 0.078 0.000 2.231 222 E HA 0.676 5.026 4.350 -0.000 0.000 0.277 222 E C -0.591 176.054 176.600 0.075 0.000 0.999 222 E CA -0.536 55.911 56.400 0.078 0.000 0.827 222 E CB 2.009 31.733 29.700 0.040 0.000 1.101 222 E HN 0.743 nan 8.360 nan 0.000 0.393 223 T N 0.475 115.081 114.554 0.088 0.000 2.676 223 T HA 0.325 4.675 4.350 -0.000 0.000 0.294 223 T C -1.510 173.234 174.700 0.074 0.000 1.647 223 T CA -0.324 61.830 62.100 0.088 0.000 0.992 223 T CB 1.627 70.579 68.868 0.139 0.000 1.951 223 T HN 0.366 nan 8.240 nan 0.000 0.446 224 T N 0.828 115.429 114.554 0.078 0.000 2.932 224 T HA 0.497 4.847 4.350 -0.000 0.000 0.318 224 T C 1.038 175.772 174.700 0.056 0.000 1.265 224 T CA -0.531 61.599 62.100 0.050 0.000 1.036 224 T CB 1.447 70.336 68.868 0.035 0.000 1.209 224 T HN 0.510 nan 8.240 nan 0.000 0.484 225 L N 1.766 123.011 121.223 0.038 0.000 2.012 225 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 225 L C 2.842 179.729 176.870 0.030 0.000 1.073 225 L CA 2.027 56.887 54.840 0.033 0.000 0.748 225 L CB -0.477 41.592 42.059 0.017 0.000 0.891 225 L HN 0.843 nan 8.230 nan 0.000 0.431 226 A N -0.373 122.459 122.820 0.020 0.000 1.933 226 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 226 A C 2.348 179.941 177.584 0.015 0.000 1.175 226 A CA 1.418 53.462 52.037 0.012 0.000 0.628 226 A CB -0.379 18.626 19.000 0.008 0.000 0.814 226 A HN 0.347 nan 8.150 nan 0.000 0.444 227 R N -0.990 119.525 120.500 0.025 0.000 2.246 227 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 227 R C 2.376 178.693 176.300 0.027 0.000 0.984 227 R CA 0.648 56.760 56.100 0.019 0.000 1.015 227 R CB -0.302 30.009 30.300 0.018 0.000 0.930 227 R HN 0.493 nan 8.270 nan 0.000 0.475 228 A N 1.909 124.772 122.820 0.072 0.000 1.881 228 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 228 A C 2.038 179.640 177.584 0.030 0.000 1.215 228 A CA 2.072 54.191 52.037 0.136 0.000 0.648 228 A CB -0.560 18.590 19.000 0.252 0.000 0.832 228 A HN 0.446 nan 8.150 nan 0.000 0.455 229 E N -0.535 119.678 120.200 0.022 0.000 2.047 229 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 229 E C 2.207 178.772 176.600 -0.058 0.000 0.987 229 E CA 1.099 57.488 56.400 -0.019 0.000 0.799 229 E CB -0.314 29.382 29.700 -0.008 0.000 0.752 229 E HN 0.535 nan 8.360 nan 0.000 0.449 230 A N 1.686 124.480 122.820 -0.042 0.000 1.883 230 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 230 A C 1.747 179.286 177.584 -0.074 0.000 1.186 230 A CA 2.131 54.139 52.037 -0.049 0.000 0.624 230 A CB -0.630 18.351 19.000 -0.032 0.000 0.822 230 A HN 0.571 nan 8.150 nan 0.000 0.444 231 D N -0.678 119.671 120.400 -0.085 0.000 2.339 231 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 231 D C 1.342 177.533 176.300 -0.182 0.000 1.050 231 D CA 0.741 54.678 54.000 -0.104 0.000 0.856 231 D CB -0.459 40.302 40.800 -0.065 0.000 0.922 231 D HN 0.413 nan 8.370 nan 0.000 0.518 232 V N -0.852 118.896 119.914 -0.277 0.000 2.719 232 V HA 0.124 4.244 4.120 -0.000 0.000 0.252 232 V C 2.108 178.067 176.094 -0.224 0.000 1.065 232 V CA 1.338 63.407 62.300 -0.385 0.000 1.086 232 V CB -0.284 31.130 31.823 -0.682 0.000 0.700 232 V HN 0.194 nan 8.190 nan 0.000 0.467 233 A N 0.680 123.407 122.820 -0.156 0.000 1.872 233 A HA 0.181 4.501 4.320 -0.000 0.000 0.214 233 A C 2.534 180.064 177.584 -0.090 0.000 1.187 233 A CA 1.941 53.914 52.037 -0.106 0.000 0.614 233 A CB -1.159 17.794 19.000 -0.078 0.000 0.826 233 A HN 0.998 nan 8.150 nan 0.000 0.442 234 A N -0.124 122.645 122.820 -0.086 0.000 1.940 234 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 234 A C 2.292 179.833 177.584 -0.072 0.000 1.176 234 A CA 2.035 54.030 52.037 -0.069 0.000 0.631 234 A CB -0.808 18.156 19.000 -0.061 0.000 0.814 234 A HN 1.121 nan 8.150 nan 0.000 0.446 235 A N -1.816 120.947 122.820 -0.095 0.000 2.238 235 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 235 A C 1.816 179.350 177.584 -0.083 0.000 1.177 235 A CA 1.151 53.135 52.037 -0.088 0.000 0.804 235 A CB -1.036 17.901 19.000 -0.106 0.000 0.823 235 A HN 1.893 nan 8.150 nan 0.000 0.482 236 G N -1.130 107.618 108.800 -0.085 0.000 2.187 236 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 236 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 236 G C 0.069 174.922 174.900 -0.079 0.000 1.000 236 G CA 0.398 45.455 45.100 -0.073 0.000 0.718 236 G HN 0.413 nan 8.290 nan 0.000 0.519 237 L N 0.263 121.419 121.223 -0.112 0.000 2.514 237 L HA 0.505 4.845 4.340 -0.000 0.000 0.280 237 L C 0.698 177.519 176.870 -0.081 0.000 1.223 237 L CA 0.839 55.613 54.840 -0.109 0.000 0.864 237 L CB 0.647 42.591 42.059 -0.190 0.000 1.118 237 L HN 0.419 nan 8.230 nan 0.000 0.494 238 E N 3.050 123.224 120.200 -0.044 0.000 2.408 238 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 238 E C -2.421 174.182 176.600 0.005 0.000 0.935 238 E CA -1.835 54.552 56.400 -0.022 0.000 0.775 238 E CB 1.816 31.504 29.700 -0.020 0.000 1.277 238 E HN 0.371 nan 8.360 nan 0.000 0.455 239 P HA 0.097 nan 4.420 nan 0.000 0.271 239 P C -2.485 174.834 177.300 0.032 0.000 1.233 239 P CA -0.803 62.320 63.100 0.038 0.000 0.789 239 P CB -0.176 31.551 31.700 0.046 0.000 0.951 240 P HA 0.433 nan 4.420 nan 0.000 0.284 240 P C -1.483 175.840 177.300 0.039 0.000 1.253 240 P CA -0.281 62.848 63.100 0.048 0.000 0.800 240 P CB 1.062 32.793 31.700 0.051 0.000 0.961 241 A N 3.437 126.284 122.820 0.044 0.000 2.515 241 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 241 A C -0.922 176.644 177.584 -0.030 0.000 1.059 241 A CA -0.699 51.365 52.037 0.045 0.000 0.698 241 A CB 1.315 20.403 19.000 0.146 0.000 1.289 241 A HN 0.421 nan 8.150 nan 0.000 0.404 242 I N 2.200 122.712 120.570 -0.098 0.000 2.377 242 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 242 I C -0.552 175.411 176.117 -0.256 0.000 0.987 242 I CA -0.470 60.688 61.300 -0.237 0.000 1.185 242 I CB 1.623 39.438 38.000 -0.308 0.000 1.341 242 I HN 0.348 nan 8.210 nan 0.000 0.455 243 V N 7.127 126.842 119.914 -0.333 0.000 2.384 243 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 243 V C -0.061 175.817 176.094 -0.361 0.000 1.020 243 V CA -0.753 61.242 62.300 -0.508 0.000 0.850 243 V CB 2.287 33.732 31.823 -0.631 0.000 0.987 243 V HN 0.498 nan 8.190 nan 0.000 0.436 244 V N 6.672 126.390 119.914 -0.327 0.000 2.513 244 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 244 V C -0.546 175.445 176.094 -0.172 0.000 1.035 244 V CA -0.225 61.944 62.300 -0.218 0.000 0.889 244 V CB 2.141 33.864 31.823 -0.166 0.000 0.988 244 V HN 0.644 nan 8.190 nan 0.000 0.440 245 V N 6.563 126.411 119.914 -0.110 0.000 2.448 245 V HA 1.027 5.147 4.120 -0.000 0.000 0.295 245 V C 0.520 176.598 176.094 -0.026 0.000 1.025 245 V CA 0.484 62.749 62.300 -0.059 0.000 0.859 245 V CB 0.650 32.458 31.823 -0.024 0.000 0.988 245 V HN 1.530 nan 8.190 nan 0.000 0.431 246 G N 3.599 112.391 108.800 -0.013 0.000 2.353 246 G HA2 0.029 3.989 3.960 -0.000 0.000 0.424 246 G HA3 0.029 3.989 3.960 -0.000 0.000 0.424 246 G C -0.026 174.879 174.900 0.008 0.000 1.320 246 G CA -0.412 44.691 45.100 0.005 0.000 0.995 246 G HN 0.441 nan 8.290 nan 0.000 0.580 247 E N -0.286 119.926 120.200 0.020 0.000 2.265 247 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 247 E C 2.857 179.469 176.600 0.021 0.000 0.996 247 E CA 1.657 58.072 56.400 0.024 0.000 0.832 247 E CB -0.377 29.345 29.700 0.036 0.000 0.756 247 E HN 1.066 nan 8.360 nan 0.000 0.491 248 V N -1.158 118.768 119.914 0.020 0.000 2.688 248 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 248 V C 2.362 178.448 176.094 -0.013 0.000 1.084 248 V CA 1.140 63.443 62.300 0.005 0.000 1.103 248 V CB -1.122 30.709 31.823 0.013 0.000 0.688 248 V HN -0.015 nan 8.190 nan 0.000 0.480 249 V N 0.818 120.725 119.914 -0.011 0.000 2.392 249 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 249 V C 2.949 179.038 176.094 -0.009 0.000 1.059 249 V CA 2.615 64.907 62.300 -0.013 0.000 1.051 249 V CB -0.921 30.895 31.823 -0.012 0.000 0.658 249 V HN 0.547 nan 8.190 nan 0.000 0.455 250 R N -0.418 120.080 120.500 -0.005 0.000 2.193 250 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 250 R C 2.121 178.412 176.300 -0.016 0.000 1.110 250 R CA 1.041 57.139 56.100 -0.004 0.000 0.988 250 R CB -0.378 29.925 30.300 0.006 0.000 0.871 250 R HN 0.453 nan 8.270 nan 0.000 0.458 251 L N 0.436 121.638 121.223 -0.035 0.000 2.362 251 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 251 L C 2.644 179.494 176.870 -0.034 0.000 1.134 251 L CA 0.851 55.655 54.840 -0.060 0.000 0.807 251 L CB -0.421 41.561 42.059 -0.128 0.000 0.927 251 L HN 0.185 nan 8.230 nan 0.000 0.447 252 R N 1.294 121.782 120.500 -0.021 0.000 2.103 252 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 252 R C 2.236 178.529 176.300 -0.012 0.000 1.142 252 R CA 1.689 57.781 56.100 -0.014 0.000 0.960 252 R CB -0.348 29.944 30.300 -0.014 0.000 0.858 252 R HN 0.279 nan 8.270 nan 0.000 0.439 253 A N 0.166 122.980 122.820 -0.010 0.000 2.070 253 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 253 A C 2.199 179.782 177.584 -0.002 0.000 1.159 253 A CA 1.545 53.578 52.037 -0.006 0.000 0.656 253 A CB -0.463 18.535 19.000 -0.004 0.000 0.800 253 A HN 0.603 nan 8.150 nan 0.000 0.453 254 A N -1.495 121.322 122.820 -0.004 0.000 2.115 254 A HA 0.480 4.800 4.320 -0.000 0.000 0.211 254 A C 1.541 179.135 177.584 0.017 0.000 1.169 254 A CA 0.525 52.563 52.037 0.002 0.000 0.787 254 A CB 0.048 19.043 19.000 -0.009 0.000 0.858 254 A HN 0.383 nan 8.150 nan 0.000 0.474 255 L N -0.543 120.694 121.223 0.023 0.000 3.016 255 L HA 0.178 4.518 4.340 -0.000 0.000 0.267 255 L C 0.052 176.993 176.870 0.118 0.000 1.182 255 L CA -0.129 54.756 54.840 0.074 0.000 0.997 255 L CB 0.440 42.533 42.059 0.057 0.000 1.354 255 L HN 0.122 nan 8.230 nan 0.000 0.569 256 D N 1.706 122.124 120.400 0.030 0.000 2.598 256 D HA -0.103 4.537 4.640 -0.000 0.000 0.231 256 D C 1.411 177.670 176.300 -0.069 0.000 1.127 256 D CA -0.136 53.825 54.000 -0.064 0.000 1.126 256 D CB 0.134 40.888 40.800 -0.076 0.000 1.124 256 D HN 0.321 nan 8.370 nan 0.000 0.485 257 W N 1.847 123.116 121.300 -0.052 0.000 2.363 257 W HA -0.157 4.503 4.660 -0.000 0.000 0.296 257 W C 1.258 177.739 176.519 -0.064 0.000 1.212 257 W CA 0.006 57.314 57.345 -0.062 0.000 1.260 257 W CB -1.034 28.375 29.460 -0.085 0.000 1.131 257 W HN 0.217 nan 8.180 nan 0.000 0.530 258 I N 2.140 122.155 120.570 -0.925 0.000 2.252 258 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 258 I C 2.966 178.910 176.117 -0.289 0.000 1.102 258 I CA 2.210 63.096 61.300 -0.690 0.000 1.385 258 I CB -0.866 36.608 38.000 -0.876 0.000 1.064 258 I HN 0.040 nan 8.210 nan 0.000 0.414 259 G N 0.060 108.717 108.800 -0.238 0.000 2.476 259 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 259 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 259 G C 1.810 176.673 174.900 -0.061 0.000 1.164 259 G CA 0.814 45.843 45.100 -0.118 0.000 0.768 259 G HN 0.520 nan 8.290 nan 0.000 0.560 260 A N 0.602 123.403 122.820 -0.030 0.000 1.986 260 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 260 A C 2.433 180.028 177.584 0.019 0.000 1.171 260 A CA 1.536 53.582 52.037 0.015 0.000 0.640 260 A CB -0.418 18.619 19.000 0.061 0.000 0.811 260 A HN 0.403 nan 8.150 nan 0.000 0.451 261 L N -0.527 120.705 121.223 0.015 0.000 2.127 261 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 261 L C 0.886 177.759 176.870 0.005 0.000 1.089 261 L CA 1.346 56.200 54.840 0.022 0.000 0.757 261 L CB -0.436 41.636 42.059 0.021 0.000 0.899 261 L HN 0.358 nan 8.230 nan 0.000 0.434 262 D N -0.497 119.896 120.400 -0.012 0.000 2.427 262 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 262 D C 1.333 177.627 176.300 -0.009 0.000 1.157 262 D CA 0.853 54.846 54.000 -0.012 0.000 0.828 262 D CB 0.960 41.747 40.800 -0.021 0.000 0.974 262 D HN 0.407 nan 8.370 nan 0.000 0.498 263 G N 1.888 110.686 108.800 -0.003 0.000 2.179 263 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 263 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 263 G C 0.489 175.388 174.900 -0.003 0.000 0.990 263 G CA -0.547 44.552 45.100 -0.001 0.000 0.646 263 G HN 0.328 nan 8.290 nan 0.000 0.517 264 R N 0.907 121.403 120.500 -0.007 0.000 2.458 264 R HA 0.324 4.664 4.340 -0.000 0.000 0.303 264 R C -0.027 176.273 176.300 0.001 0.000 1.013 264 R CA -0.020 56.075 56.100 -0.008 0.000 1.026 264 R CB 0.227 30.515 30.300 -0.019 0.000 0.948 264 R HN 0.159 nan 8.270 nan 0.000 0.417 265 K N 6.285 126.685 120.400 0.001 0.000 2.250 265 K HA 0.172 4.492 4.320 -0.000 0.000 0.285 265 K C 0.053 176.656 176.600 0.006 0.000 1.097 265 K CA -0.236 56.054 56.287 0.005 0.000 0.913 265 K CB 0.105 32.607 32.500 0.004 0.000 1.179 265 K HN 0.391 nan 8.250 nan 0.000 0.462 266 L N -0.226 121.004 121.223 0.012 0.000 2.395 266 L HA 0.822 5.162 4.340 -0.000 0.000 0.269 266 L C -0.214 176.663 176.870 0.012 0.000 1.133 266 L CA -1.110 53.738 54.840 0.013 0.000 0.812 266 L CB 1.198 43.270 42.059 0.022 0.000 1.125 266 L HN 0.603 nan 8.230 nan 0.000 0.452 267 A N 2.127 124.952 122.820 0.009 0.000 2.381 267 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 267 A C -0.151 177.438 177.584 0.009 0.000 1.049 267 A CA -0.333 51.709 52.037 0.009 0.000 0.715 267 A CB 1.648 20.653 19.000 0.007 0.000 1.222 267 A HN 0.981 nan 8.150 nan 0.000 0.428 268 A N 3.263 126.089 122.820 0.012 0.000 3.249 268 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 268 A C -0.012 177.583 177.584 0.018 0.000 1.302 268 A CA -0.076 51.969 52.037 0.013 0.000 1.074 268 A CB -0.643 18.366 19.000 0.016 0.000 1.132 268 A HN 0.980 nan 8.150 nan 0.000 0.575 269 D N 0.000 120.410 120.400 0.016 0.000 6.856 269 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 269 D CA 0.000 54.011 54.000 0.018 0.000 0.868 269 D CB 0.000 40.815 40.800 0.025 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683