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 3hzn_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAXDIVSVAL QRYSTKAFDP SKKLTAEEAD KIKTLLQYSP SSTNSQPWHF DATA SEQUENCE IVASTEEGKA RVAKSAAGNY TFNERKXLDA SHVVVFCAKT AXDDAWLERV DATA SEQUENCE VDQEDADGRF ATPEAKAAND KGRRFFADXH RVSLKDDHQW XAKQVYLNVG DATA SEQUENCE NFLLGVAAXG LDAVPIEGFD AEVLDAEFGL KEKGYTSLVV VPVGHHSVED DATA SEQUENCE FNAGLPKSRL PLETTLTEV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 -1 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 -1 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 3 I N 1.911 122.476 120.570 -0.008 0.000 2.439 3 I HA -0.093 4.078 4.170 0.002 0.000 0.251 3 I C 1.932 178.045 176.117 -0.006 0.000 1.139 3 I CA 1.247 62.542 61.300 -0.009 0.000 1.438 3 I CB 0.205 38.200 38.000 -0.009 0.000 1.085 3 I HN 0.317 nan 8.210 nan 0.000 0.427 4 V N -0.193 119.719 119.914 -0.003 0.000 2.427 4 V HA -0.241 3.880 4.120 0.002 0.000 0.248 4 V C 2.546 178.639 176.094 -0.001 0.000 1.051 4 V CA 1.879 64.179 62.300 -0.001 0.000 1.048 4 V CB -0.923 30.900 31.823 0.000 0.000 0.666 4 V HN 0.402 nan 8.190 nan 0.000 0.456 5 S N 0.230 115.928 115.700 -0.003 0.000 2.365 5 S HA -0.203 4.268 4.470 0.002 0.000 0.225 5 S C 2.051 176.651 174.600 0.000 0.000 1.039 5 S CA 1.718 59.916 58.200 -0.002 0.000 1.033 5 S CB -0.363 62.835 63.200 -0.003 0.000 0.887 5 S HN 0.414 nan 8.310 nan 0.000 0.447 6 V N 2.101 122.013 119.914 -0.003 0.000 2.287 6 V HA -0.231 3.890 4.120 0.002 0.000 0.248 6 V C 2.659 178.754 176.094 0.002 0.000 1.053 6 V CA 1.747 64.045 62.300 -0.003 0.000 1.027 6 V CB -1.319 30.494 31.823 -0.015 0.000 0.646 6 V HN 0.561 nan 8.190 nan 0.000 0.447 7 A N -0.392 122.428 122.820 0.000 0.000 1.972 7 A HA -0.122 4.199 4.320 0.002 0.000 0.219 7 A C 2.180 179.772 177.584 0.013 0.000 1.169 7 A CA 1.705 53.745 52.037 0.005 0.000 0.635 7 A CB -0.483 18.519 19.000 0.004 0.000 0.810 7 A HN 0.535 nan 8.150 nan 0.000 0.446 8 L N -1.048 120.181 121.223 0.009 0.000 2.341 8 L HA -0.082 4.259 4.340 0.002 0.000 0.214 8 L C 2.412 179.289 176.870 0.011 0.000 1.115 8 L CA 0.552 55.396 54.840 0.008 0.000 0.820 8 L CB -0.199 41.859 42.059 -0.001 0.000 0.944 8 L HN 0.346 nan 8.230 nan 0.000 0.452 9 Q N 0.367 120.179 119.800 0.020 0.000 2.373 9 Q HA 0.054 4.395 4.340 0.002 0.000 0.210 9 Q C 0.767 176.828 176.000 0.100 0.000 0.913 9 Q CA 0.209 56.031 55.803 0.031 0.000 0.911 9 Q CB 0.096 28.849 28.738 0.025 0.000 1.040 9 Q HN 0.550 nan 8.270 nan 0.000 0.521 10 R N 0.415 120.970 120.500 0.092 0.000 2.707 10 R HA 0.314 4.655 4.340 0.002 0.000 0.270 10 R C -0.312 176.117 176.300 0.216 0.000 1.083 10 R CA -0.252 55.920 56.100 0.120 0.000 1.182 10 R CB 0.171 30.482 30.300 0.017 0.000 1.084 10 R HN -0.005 nan 8.270 nan 0.000 0.528 11 Y N -3.465 116.809 120.300 -0.043 0.000 2.741 11 Y HA 0.362 4.913 4.550 0.002 0.000 0.339 11 Y C -1.572 174.312 175.900 -0.026 0.000 1.226 11 Y CA -1.375 56.701 58.100 -0.040 0.000 1.072 11 Y CB 0.895 39.313 38.460 -0.070 0.000 1.331 11 Y HN 0.575 nan 8.280 nan 0.000 0.453 12 S N 1.899 117.533 115.700 -0.109 0.000 2.405 12 S HA 0.230 4.701 4.470 0.002 0.000 0.291 12 S C -0.298 174.155 174.600 -0.246 0.000 1.137 12 S CA -0.372 57.736 58.200 -0.154 0.000 1.061 12 S CB 0.105 63.320 63.200 0.025 0.000 1.001 12 S HN 0.589 nan 8.310 nan 0.000 0.507 13 T N 4.556 118.803 114.554 -0.513 0.000 2.916 13 T HA 0.099 4.450 4.350 0.002 0.000 0.303 13 T C 1.197 175.770 174.700 -0.211 0.000 1.025 13 T CA -0.194 61.634 62.100 -0.454 0.000 1.142 13 T CB 0.436 68.824 68.868 -0.800 0.000 0.947 13 T HN 0.379 nan 8.240 nan 0.000 0.544 14 K N 1.213 121.568 120.400 -0.075 0.000 2.365 14 K HA 0.346 4.667 4.320 0.002 0.000 0.195 14 K C 0.559 177.199 176.600 0.067 0.000 1.079 14 K CA 0.184 56.511 56.287 0.065 0.000 0.979 14 K CB 0.649 33.233 32.500 0.139 0.000 0.929 14 K HN 0.588 nan 8.250 nan 0.000 0.523 15 A N 1.176 123.967 122.820 -0.047 0.000 2.335 15 A HA 0.683 5.004 4.320 0.002 0.000 0.304 15 A C -1.135 176.403 177.584 -0.078 0.000 1.118 15 A CA -0.584 51.478 52.037 0.042 0.000 0.757 15 A CB 0.400 19.455 19.000 0.091 0.000 1.188 15 A HN 0.026 nan 8.150 nan 0.000 0.460 16 F N 1.109 121.122 119.950 0.106 0.000 2.425 16 F HA 0.368 4.896 4.527 0.002 0.000 0.331 16 F C 0.568 176.417 175.800 0.081 0.000 1.085 16 F CA -0.246 57.812 58.000 0.097 0.000 1.028 16 F CB 1.532 40.574 39.000 0.069 0.000 1.177 16 F HN 0.581 nan 8.300 nan 0.000 0.487 17 D N 4.484 125.031 120.400 0.244 0.000 2.336 17 D HA 0.152 4.793 4.640 0.002 0.000 0.249 17 D C -1.729 174.666 176.300 0.158 0.000 1.213 17 D CA -2.401 51.689 54.000 0.151 0.000 0.870 17 D CB 1.302 42.152 40.800 0.084 0.000 1.076 17 D HN 0.144 nan 8.370 nan 0.000 0.483 18 P HA -0.056 nan 4.420 nan 0.000 0.242 18 P C 0.729 178.066 177.300 0.062 0.000 1.197 18 P CA 0.425 63.577 63.100 0.087 0.000 0.765 18 P CB 0.175 31.915 31.700 0.066 0.000 0.936 19 S N -1.970 113.767 115.700 0.060 0.000 2.540 19 S HA 0.176 4.647 4.470 0.002 0.000 0.218 19 S C 0.758 175.384 174.600 0.043 0.000 0.977 19 S CA -0.286 57.938 58.200 0.039 0.000 0.918 19 S CB -0.311 62.903 63.200 0.024 0.000 0.806 19 S HN -0.004 nan 8.310 nan 0.000 0.496 20 K N 2.062 122.508 120.400 0.077 0.000 2.263 20 K HA 0.412 4.733 4.320 0.002 0.000 0.272 20 K C -0.730 175.977 176.600 0.178 0.000 1.033 20 K CA -0.588 55.757 56.287 0.097 0.000 0.884 20 K CB 0.886 33.436 32.500 0.083 0.000 1.107 20 K HN 0.051 nan 8.250 nan 0.000 0.460 21 K N 2.248 122.736 120.400 0.145 0.000 2.166 21 K HA 0.368 4.689 4.320 0.002 0.000 0.245 21 K C -0.076 176.641 176.600 0.195 0.000 0.967 21 K CA -1.149 55.237 56.287 0.164 0.000 0.863 21 K CB 1.066 33.631 32.500 0.110 0.000 1.107 21 K HN 0.238 nan 8.250 nan 0.000 0.436 22 L N 1.416 122.748 121.223 0.183 0.000 2.461 22 L HA 0.079 4.420 4.340 0.002 0.000 0.272 22 L C 1.203 178.113 176.870 0.067 0.000 1.197 22 L CA 0.453 55.335 54.840 0.070 0.000 0.836 22 L CB -0.010 41.949 42.059 -0.166 0.000 1.105 22 L HN 0.787 nan 8.230 nan 0.000 0.477 23 T N -0.484 114.090 114.554 0.034 0.000 2.748 23 T HA 0.299 4.650 4.350 0.002 0.000 0.304 23 T C 1.314 176.013 174.700 -0.001 0.000 1.041 23 T CA -0.156 61.956 62.100 0.019 0.000 1.033 23 T CB 0.565 69.438 68.868 0.008 0.000 0.995 23 T HN 0.642 nan 8.240 nan 0.000 0.536 24 A N -0.040 122.783 122.820 0.006 0.000 1.940 24 A HA -0.093 4.228 4.320 0.002 0.000 0.219 24 A C 2.336 179.906 177.584 -0.023 0.000 1.176 24 A CA 1.771 53.809 52.037 0.001 0.000 0.631 24 A CB -0.998 18.005 19.000 0.005 0.000 0.814 24 A HN 1.012 nan 8.150 nan 0.000 0.446 25 E N -0.302 119.882 120.200 -0.027 0.000 2.072 25 E HA -0.185 4.166 4.350 0.002 0.000 0.190 25 E C 1.906 178.470 176.600 -0.060 0.000 0.982 25 E CA 1.137 57.515 56.400 -0.037 0.000 0.803 25 E CB -0.095 29.587 29.700 -0.030 0.000 0.755 25 E HN 0.751 nan 8.360 nan 0.000 0.453 26 E N 0.183 120.341 120.200 -0.069 0.000 2.118 26 E HA -0.193 4.158 4.350 0.002 0.000 0.195 26 E C 1.950 178.451 176.600 -0.164 0.000 0.992 26 E CA 0.980 57.316 56.400 -0.107 0.000 0.804 26 E CB -0.095 29.545 29.700 -0.100 0.000 0.741 26 E HN 0.285 nan 8.360 nan 0.000 0.458 27 A N 1.528 124.239 122.820 -0.182 0.000 1.902 27 A HA -0.220 4.101 4.320 0.002 0.000 0.217 27 A C 1.690 179.196 177.584 -0.129 0.000 1.181 27 A CA 1.688 53.584 52.037 -0.235 0.000 0.623 27 A CB -0.316 18.595 19.000 -0.148 0.000 0.818 27 A HN 0.100 nan 8.150 nan 0.000 0.443 28 D N -0.206 120.145 120.400 -0.081 0.000 2.144 28 D HA -0.110 4.531 4.640 0.002 0.000 0.199 28 D C 1.917 178.177 176.300 -0.065 0.000 0.984 28 D CA 1.243 55.209 54.000 -0.058 0.000 0.834 28 D CB -0.224 40.552 40.800 -0.040 0.000 0.955 28 D HN 0.478 nan 8.370 nan 0.000 0.465 29 K N 0.443 120.795 120.400 -0.080 0.000 2.057 29 K HA -0.072 4.249 4.320 0.002 0.000 0.206 29 K C 2.385 178.938 176.600 -0.079 0.000 1.050 29 K CA 0.839 57.078 56.287 -0.080 0.000 0.935 29 K CB -0.198 32.248 32.500 -0.090 0.000 0.715 29 K HN 0.293 nan 8.250 nan 0.000 0.439 30 I N -0.929 119.585 120.570 -0.094 0.000 2.361 30 I HA -0.242 3.929 4.170 0.002 0.000 0.251 30 I C 1.669 177.784 176.117 -0.003 0.000 1.133 30 I CA 1.431 62.720 61.300 -0.019 0.000 1.413 30 I CB -0.223 37.781 38.000 0.007 0.000 1.073 30 I HN -0.035 nan 8.210 nan 0.000 0.424 31 K N 1.006 121.353 120.400 -0.089 0.000 2.103 31 K HA -0.049 4.272 4.320 0.002 0.000 0.204 31 K C 2.126 178.665 176.600 -0.101 0.000 1.052 31 K CA 1.833 58.028 56.287 -0.153 0.000 0.945 31 K CB -0.354 32.075 32.500 -0.117 0.000 0.722 31 K HN 0.361 nan 8.250 nan 0.000 0.443 32 T N 2.328 116.871 114.554 -0.018 0.000 2.746 32 T HA -0.103 4.248 4.350 0.002 0.000 0.267 32 T C 1.886 176.652 174.700 0.109 0.000 1.039 32 T CA 0.984 63.137 62.100 0.087 0.000 1.142 32 T CB -0.169 68.712 68.868 0.021 0.000 0.866 32 T HN 0.110 nan 8.240 nan 0.000 0.444 33 L N 0.303 121.543 121.223 0.027 0.000 2.012 33 L HA -0.087 4.254 4.340 0.002 0.000 0.210 33 L C 2.508 179.367 176.870 -0.017 0.000 1.073 33 L CA 1.263 56.134 54.840 0.051 0.000 0.748 33 L CB -0.580 41.522 42.059 0.072 0.000 0.891 33 L HN 0.273 nan 8.230 nan 0.000 0.431 34 L N -0.712 120.375 121.223 -0.227 0.000 2.012 34 L HA -0.282 4.059 4.340 0.002 0.000 0.210 34 L C 2.716 179.243 176.870 -0.570 0.000 1.073 34 L CA 1.522 55.908 54.840 -0.757 0.000 0.748 34 L CB -0.559 40.593 42.059 -1.511 0.000 0.891 34 L HN 0.382 nan 8.230 nan 0.000 0.431 35 Q N -0.357 119.275 119.800 -0.280 0.000 2.061 35 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 35 Q C 1.706 177.664 176.000 -0.071 0.000 0.984 35 Q CA 1.903 57.654 55.803 -0.087 0.000 0.846 35 Q CB -0.128 28.566 28.738 -0.073 0.000 0.902 35 Q HN 0.494 nan 8.270 nan 0.000 0.421 36 Y N 0.465 120.789 120.300 0.041 0.000 2.470 36 Y HA 0.199 4.750 4.550 0.001 0.000 0.284 36 Y C 0.668 176.637 175.900 0.114 0.000 1.188 36 Y CA -0.053 58.099 58.100 0.085 0.000 1.269 36 Y CB 0.476 38.958 38.460 0.037 0.000 1.094 36 Y HN 0.018 nan 8.280 nan 0.000 0.518 37 S N 2.207 118.018 115.700 0.186 0.000 2.568 37 S HA 0.107 4.578 4.470 0.002 0.000 0.282 37 S C -2.157 172.650 174.600 0.345 0.000 1.338 37 S CA -1.391 56.927 58.200 0.196 0.000 1.045 37 S CB 0.408 63.628 63.200 0.032 0.000 0.873 37 S HN 0.057 nan 8.310 nan 0.000 0.516 38 P HA 0.341 nan 4.420 nan 0.000 0.274 38 P C -1.043 176.439 177.300 0.303 0.000 1.256 38 P CA -0.404 62.839 63.100 0.237 0.000 0.795 38 P CB 0.736 32.529 31.700 0.154 0.000 1.038 39 S N -1.883 113.904 115.700 0.144 0.000 2.578 39 S HA 0.335 4.806 4.470 0.002 0.000 0.272 39 S C -0.623 173.943 174.600 -0.057 0.000 1.145 39 S CA -0.866 57.352 58.200 0.029 0.000 0.835 39 S CB 0.638 63.718 63.200 -0.200 0.000 1.104 39 S HN 0.428 nan 8.310 nan 0.000 0.458 40 S N 1.997 117.636 115.700 -0.103 0.000 2.544 40 S HA 0.344 4.815 4.470 0.002 0.000 0.290 40 S C 1.343 175.907 174.600 -0.060 0.000 1.276 40 S CA 1.261 59.426 58.200 -0.058 0.000 1.075 40 S CB -1.114 62.127 63.200 0.069 0.000 0.849 40 S HN 2.520 nan 8.310 nan 0.000 0.494 41 T N 1.846 116.366 114.554 -0.056 0.000 5.060 41 T HA -0.324 4.027 4.350 0.002 0.000 0.309 41 T C 0.360 175.067 174.700 0.012 0.000 1.248 41 T CA 1.630 63.733 62.100 0.005 0.000 2.322 41 T CB -2.786 66.143 68.868 0.102 0.000 1.982 41 T HN 1.461 nan 8.240 nan 0.000 0.955 42 N N -0.321 118.361 118.700 -0.029 0.000 2.725 42 N HA -0.231 4.510 4.740 0.002 0.000 0.249 42 N C 1.009 176.449 175.510 -0.116 0.000 1.103 42 N CA 2.005 55.025 53.050 -0.051 0.000 0.707 42 N CB -1.449 37.035 38.487 -0.005 0.000 1.043 42 N HN 1.262 nan 8.380 nan 0.000 0.553 43 S N -0.871 114.728 115.700 -0.168 0.000 2.453 43 S HA -0.092 4.379 4.470 0.002 0.000 0.231 43 S C 0.671 175.127 174.600 -0.240 0.000 1.005 43 S CA 0.987 59.097 58.200 -0.151 0.000 0.949 43 S CB -0.154 62.941 63.200 -0.175 0.000 0.774 43 S HN 0.489 nan 8.310 nan 0.000 0.510 44 Q N 1.416 120.821 119.800 -0.658 0.000 2.443 44 Q HA -0.100 4.241 4.340 0.002 0.000 0.337 44 Q C -2.360 172.991 176.000 -1.082 0.000 1.401 44 Q CA 0.496 55.466 55.803 -1.389 0.000 0.943 44 Q CB -1.514 26.847 28.738 -0.629 0.000 1.177 44 Q HN 0.576 nan 8.270 nan 0.000 0.394 45 P HA 0.082 nan 4.420 nan 0.000 0.214 45 P C -0.994 176.124 177.300 -0.304 0.000 1.826 45 P CA 0.250 63.033 63.100 -0.529 0.000 0.977 45 P CB -0.694 30.715 31.700 -0.485 0.000 1.930 46 W N -0.070 121.138 121.300 -0.154 0.000 3.075 46 W HA 0.681 5.342 4.660 0.001 0.000 0.334 46 W C -1.762 174.430 176.519 -0.546 0.000 1.243 46 W CA -1.381 55.776 57.345 -0.313 0.000 1.170 46 W CB 0.213 29.444 29.460 -0.382 0.000 1.452 46 W HN 0.012 nan 8.180 nan 0.000 0.572 47 H N -0.083 118.589 119.070 -0.663 0.000 2.928 47 H HA 0.749 5.306 4.556 0.001 0.000 0.371 47 H C -1.826 172.837 175.328 -1.108 0.000 1.186 47 H CA -1.307 54.158 56.048 -0.972 0.000 1.134 47 H CB 1.737 30.731 29.762 -1.280 0.000 1.824 47 H HN 0.284 nan 8.280 nan 0.000 0.554 48 F N 3.314 122.778 119.950 -0.810 0.000 2.518 48 F HA 0.378 4.905 4.527 0.001 0.000 0.323 48 F C -0.719 174.750 175.800 -0.552 0.000 1.129 48 F CA -0.967 56.631 58.000 -0.671 0.000 0.920 48 F CB 1.267 39.833 39.000 -0.723 0.000 1.160 48 F HN 0.246 nan 8.300 nan 0.000 0.440 49 I N 4.192 124.578 120.570 -0.305 0.000 2.315 49 I HA 0.342 4.513 4.170 0.002 0.000 0.291 49 I C -0.346 175.585 176.117 -0.309 0.000 1.006 49 I CA -0.689 60.416 61.300 -0.325 0.000 1.265 49 I CB 1.185 38.859 38.000 -0.544 0.000 1.387 49 I HN 0.239 nan 8.210 nan 0.000 0.475 50 V N 6.135 125.914 119.914 -0.225 0.000 2.326 50 V HA 0.509 4.630 4.120 0.002 0.000 0.281 50 V C 0.503 176.522 176.094 -0.126 0.000 1.015 50 V CA -0.646 61.543 62.300 -0.184 0.000 0.823 50 V CB 1.401 33.139 31.823 -0.142 0.000 1.009 50 V HN 0.863 nan 8.190 nan 0.000 0.436 51 A N 3.661 126.396 122.820 -0.141 0.000 2.260 51 A HA 0.664 4.985 4.320 0.002 0.000 0.308 51 A C 0.825 178.288 177.584 -0.200 0.000 1.254 51 A CA 0.150 52.114 52.037 -0.122 0.000 0.874 51 A CB 0.859 19.803 19.000 -0.094 0.000 1.153 51 A HN 1.015 nan 8.150 nan 0.000 0.527 52 S N 0.713 116.271 115.700 -0.236 0.000 2.649 52 S HA 0.140 4.611 4.470 0.002 0.000 0.246 52 S C 0.713 175.162 174.600 -0.252 0.000 1.057 52 S CA 0.538 58.482 58.200 -0.427 0.000 1.051 52 S CB -0.408 62.432 63.200 -0.601 0.000 1.018 52 S HN 1.078 nan 8.310 nan 0.000 0.569 53 T N 0.059 114.527 114.554 -0.143 0.000 2.928 53 T HA 0.509 4.860 4.350 0.002 0.000 0.284 53 T C 0.707 175.364 174.700 -0.071 0.000 1.008 53 T CA -0.588 61.457 62.100 -0.090 0.000 1.057 53 T CB 1.344 70.179 68.868 -0.055 0.000 1.018 53 T HN -0.125 nan 8.240 nan 0.000 0.493 54 E N 1.398 121.566 120.200 -0.053 0.000 2.118 54 E HA -0.136 4.215 4.350 0.002 0.000 0.195 54 E C 1.865 178.447 176.600 -0.030 0.000 0.992 54 E CA 1.430 57.806 56.400 -0.040 0.000 0.804 54 E CB -0.248 29.435 29.700 -0.028 0.000 0.741 54 E HN 0.812 nan 8.360 nan 0.000 0.458 55 E N 0.247 120.430 120.200 -0.027 0.000 2.077 55 E HA -0.104 4.247 4.350 0.002 0.000 0.193 55 E C 2.143 178.735 176.600 -0.013 0.000 0.989 55 E CA 1.238 57.624 56.400 -0.022 0.000 0.800 55 E CB -0.745 28.942 29.700 -0.023 0.000 0.746 55 E HN 0.357 nan 8.360 nan 0.000 0.452 56 G N 1.380 110.175 108.800 -0.008 0.000 2.459 56 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 56 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 56 G C 1.338 176.262 174.900 0.039 0.000 1.183 56 G CA 1.019 46.136 45.100 0.029 0.000 0.776 56 G HN 0.187 nan 8.290 nan 0.000 0.552 57 K N 0.761 121.152 120.400 -0.016 0.000 2.147 57 K HA 0.079 4.400 4.320 0.002 0.000 0.205 57 K C 2.904 179.501 176.600 -0.005 0.000 1.049 57 K CA 0.854 57.124 56.287 -0.028 0.000 0.936 57 K CB -0.213 32.247 32.500 -0.068 0.000 0.722 57 K HN 0.275 nan 8.250 nan 0.000 0.446 58 A N 2.036 124.854 122.820 -0.004 0.000 1.908 58 A HA -0.201 4.120 4.320 0.002 0.000 0.218 58 A C 2.097 179.688 177.584 0.011 0.000 1.181 58 A CA 1.367 53.403 52.037 -0.001 0.000 0.627 58 A CB -0.425 18.569 19.000 -0.010 0.000 0.818 58 A HN 0.225 nan 8.150 nan 0.000 0.445 59 R N -0.717 119.793 120.500 0.016 0.000 2.083 59 R HA -0.114 4.227 4.340 0.002 0.000 0.237 59 R C 2.004 178.386 176.300 0.136 0.000 1.137 59 R CA 1.614 57.721 56.100 0.010 0.000 0.951 59 R CB -0.664 29.590 30.300 -0.078 0.000 0.851 59 R HN 0.408 nan 8.270 nan 0.000 0.434 60 V N 0.909 120.938 119.914 0.191 0.000 2.427 60 V HA -0.174 3.947 4.120 0.002 0.000 0.248 60 V C 2.378 178.502 176.094 0.051 0.000 1.051 60 V CA 1.807 64.194 62.300 0.144 0.000 1.048 60 V CB -0.603 31.224 31.823 0.007 0.000 0.666 60 V HN 0.400 nan 8.190 nan 0.000 0.456 61 A N -0.358 122.477 122.820 0.025 0.000 2.067 61 A HA -0.184 4.137 4.320 0.002 0.000 0.219 61 A C 2.217 179.824 177.584 0.037 0.000 1.158 61 A CA 1.399 53.442 52.037 0.011 0.000 0.661 61 A CB -0.428 18.572 19.000 0.001 0.000 0.801 61 A HN 0.537 nan 8.150 nan 0.000 0.452 62 K N 0.663 121.092 120.400 0.049 0.000 2.173 62 K HA -0.181 4.140 4.320 0.002 0.000 0.207 62 K C 2.159 178.813 176.600 0.089 0.000 1.046 62 K CA 1.651 57.971 56.287 0.056 0.000 0.929 62 K CB -0.274 32.252 32.500 0.043 0.000 0.720 62 K HN 0.709 nan 8.250 nan 0.000 0.453 63 S N 0.487 116.259 115.700 0.121 0.000 2.474 63 S HA -0.027 4.444 4.470 0.002 0.000 0.235 63 S C 1.125 175.848 174.600 0.206 0.000 0.997 63 S CA 0.529 58.847 58.200 0.195 0.000 0.949 63 S CB -0.025 63.344 63.200 0.281 0.000 0.766 63 S HN 0.226 nan 8.310 nan 0.000 0.517 64 A N 1.294 124.193 122.820 0.131 0.000 2.923 64 A HA 0.802 5.123 4.320 0.002 0.000 0.306 64 A C 0.300 177.942 177.584 0.096 0.000 1.542 64 A CA -0.159 51.946 52.037 0.114 0.000 1.225 64 A CB -0.632 18.378 19.000 0.017 0.000 1.147 64 A HN 0.771 nan 8.150 nan 0.000 0.542 65 A N 0.710 123.607 122.820 0.128 0.000 2.486 65 A HA 0.936 5.257 4.320 0.002 0.000 0.289 65 A C 0.969 178.569 177.584 0.027 0.000 1.176 65 A CA 0.101 52.179 52.037 0.069 0.000 0.757 65 A CB 0.325 19.360 19.000 0.058 0.000 1.337 65 A HN 2.415 nan 8.150 nan 0.000 0.423 66 G N 0.768 109.564 108.800 -0.007 0.000 2.602 66 G HA2 -0.413 3.548 3.960 0.002 0.000 0.310 66 G HA3 -0.413 3.548 3.960 0.002 0.000 0.310 66 G C 0.794 175.628 174.900 -0.110 0.000 1.183 66 G CA 1.214 46.277 45.100 -0.061 0.000 0.979 66 G HN 1.058 nan 8.290 nan 0.000 0.545 67 N N -0.265 118.254 118.700 -0.301 0.000 2.364 67 N HA 0.003 4.744 4.740 0.002 0.000 0.183 67 N C 1.258 176.662 175.510 -0.177 0.000 1.022 67 N CA 1.659 54.497 53.050 -0.354 0.000 0.883 67 N CB -0.100 37.974 38.487 -0.687 0.000 0.965 67 N HN 0.517 nan 8.380 nan 0.000 0.438 68 Y N -0.826 119.493 120.300 0.033 0.000 2.681 68 Y HA 0.191 4.742 4.550 0.002 0.000 0.267 68 Y C 1.872 177.568 175.900 -0.341 0.000 1.166 68 Y CA -0.528 57.421 58.100 -0.252 0.000 1.209 68 Y CB -0.761 37.571 38.460 -0.212 0.000 1.161 68 Y HN 0.058 nan 8.280 nan 0.000 0.534 69 T N -2.272 112.294 114.554 0.020 0.000 2.897 69 T HA -0.269 4.082 4.350 0.002 0.000 0.271 69 T C 1.700 176.419 174.700 0.032 0.000 1.084 69 T CA 1.534 63.654 62.100 0.032 0.000 1.123 69 T CB -1.001 67.912 68.868 0.075 0.000 0.865 69 T HN 0.431 nan 8.240 nan 0.000 0.496 70 F N 1.847 121.869 119.950 0.121 0.000 2.408 70 F HA 0.218 4.746 4.527 0.002 0.000 0.300 70 F C 1.717 177.590 175.800 0.122 0.000 1.090 70 F CA 0.359 58.424 58.000 0.108 0.000 1.427 70 F CB -1.028 38.033 39.000 0.102 0.000 1.070 70 F HN 0.063 nan 8.300 nan 0.000 0.549 71 N N 0.965 119.388 118.700 -0.461 0.000 2.412 71 N HA -0.087 4.654 4.740 0.002 0.000 0.184 71 N C 1.734 177.210 175.510 -0.057 0.000 1.101 71 N CA 0.760 53.676 53.050 -0.223 0.000 0.881 71 N CB -0.225 38.057 38.487 -0.343 0.000 0.969 71 N HN 0.646 nan 8.380 nan 0.000 0.459 72 E N 1.151 121.334 120.200 -0.028 0.000 2.077 72 E HA -0.209 4.142 4.350 0.002 0.000 0.193 72 E C 1.899 178.518 176.600 0.032 0.000 0.989 72 E CA 1.026 57.430 56.400 0.007 0.000 0.800 72 E CB 0.150 29.863 29.700 0.022 0.000 0.746 72 E HN -0.013 nan 8.360 nan 0.000 0.452 73 R N 1.341 121.883 120.500 0.069 0.000 2.115 73 R HA -0.017 4.324 4.340 0.002 0.000 0.230 73 R C 0.463 176.832 176.300 0.115 0.000 1.111 73 R CA 1.051 57.205 56.100 0.090 0.000 0.976 73 R CB -0.154 30.214 30.300 0.114 0.000 0.870 73 R HN 0.024 nan 8.270 nan 0.000 0.445 77 D N 1.739 122.143 120.400 0.006 0.000 2.249 77 D HA 0.167 4.808 4.640 0.002 0.000 0.205 77 D C 1.042 177.342 176.300 0.001 0.000 0.962 77 D CA 0.883 54.914 54.000 0.053 0.000 0.860 77 D CB 0.195 41.093 40.800 0.164 0.000 0.955 77 D HN 0.316 nan 8.370 nan 0.000 0.505 78 A N 0.170 122.875 122.820 -0.193 0.000 2.406 78 A HA 0.232 4.553 4.320 0.002 0.000 0.243 78 A C 1.668 179.143 177.584 -0.182 0.000 1.082 78 A CA 0.225 52.017 52.037 -0.408 0.000 0.786 78 A CB 0.684 19.142 19.000 -0.903 0.000 1.029 78 A HN 0.064 nan 8.150 nan 0.000 0.495 79 S N -0.110 115.537 115.700 -0.088 0.000 2.345 79 S HA -0.060 4.411 4.470 0.002 0.000 0.220 79 S C 0.498 175.035 174.600 -0.104 0.000 1.031 79 S CA 1.391 59.601 58.200 0.016 0.000 0.996 79 S CB -0.402 62.924 63.200 0.209 0.000 0.882 79 S HN 0.784 nan 8.310 nan 0.000 0.445 80 H N -0.644 118.339 119.070 -0.145 0.000 2.589 80 H HA 0.596 5.153 4.556 0.002 0.000 0.351 80 H C -1.188 174.030 175.328 -0.183 0.000 1.074 80 H CA -0.555 55.411 56.048 -0.137 0.000 1.203 80 H CB 1.789 31.491 29.762 -0.100 0.000 1.558 80 H HN 0.035 nan 8.280 nan 0.000 0.522 81 V N 4.284 124.129 119.914 -0.115 0.000 2.384 81 V HA 0.316 4.437 4.120 0.002 0.000 0.287 81 V C -0.314 175.664 176.094 -0.193 0.000 1.020 81 V CA -0.791 61.410 62.300 -0.164 0.000 0.850 81 V CB 1.559 33.271 31.823 -0.185 0.000 0.987 81 V HN 0.504 nan 8.190 nan 0.000 0.436 82 V N 5.582 125.360 119.914 -0.228 0.000 2.394 82 V HA 0.433 4.554 4.120 0.002 0.000 0.282 82 V C -0.057 175.807 176.094 -0.384 0.000 1.031 82 V CA -0.631 61.432 62.300 -0.395 0.000 0.881 82 V CB 1.783 33.206 31.823 -0.667 0.000 0.982 82 V HN 0.605 nan 8.190 nan 0.000 0.451 83 V N 5.407 125.068 119.914 -0.422 0.000 2.333 83 V HA 0.414 4.535 4.120 0.002 0.000 0.274 83 V C -0.356 175.539 176.094 -0.332 0.000 1.028 83 V CA -0.387 61.708 62.300 -0.341 0.000 0.851 83 V CB 0.810 32.411 31.823 -0.369 0.000 1.000 83 V HN 0.654 nan 8.190 nan 0.000 0.456 84 F N 3.697 123.512 119.950 -0.226 0.000 2.444 84 F HA 0.412 4.940 4.527 0.002 0.000 0.360 84 F C 0.641 176.354 175.800 -0.145 0.000 1.106 84 F CA -0.174 57.727 58.000 -0.165 0.000 1.170 84 F CB 0.640 39.513 39.000 -0.212 0.000 1.113 84 F HN 0.413 nan 8.300 nan 0.000 0.521 85 C N 2.985 122.255 119.300 -0.051 0.000 2.417 85 C HA 0.854 5.315 4.460 0.002 0.000 0.324 85 C C 0.350 175.365 174.990 0.041 0.000 1.240 85 C CA -1.118 57.895 59.018 -0.008 0.000 1.632 85 C CB 0.490 28.193 27.740 -0.062 0.000 2.241 85 C HN 0.929 nan 8.230 nan 0.000 0.499 86 A N 2.701 125.579 122.820 0.097 0.000 2.295 86 A HA 0.616 4.937 4.320 0.002 0.000 0.318 86 A C -0.067 177.554 177.584 0.062 0.000 1.134 86 A CA -0.483 51.602 52.037 0.080 0.000 0.827 86 A CB 0.402 19.434 19.000 0.054 0.000 1.136 86 A HN 0.902 nan 8.150 nan 0.000 0.493 87 K N 0.099 120.451 120.400 -0.080 0.000 2.336 87 K HA 0.188 4.509 4.320 0.002 0.000 0.262 87 K C 1.105 177.504 176.600 -0.334 0.000 0.992 87 K CA 0.760 56.829 56.287 -0.362 0.000 0.927 87 K CB 0.398 32.539 32.500 -0.597 0.000 0.956 87 K HN 0.820 nan 8.250 nan 0.000 0.495 88 T N -1.926 112.375 114.554 -0.422 0.000 3.044 88 T HA 0.317 4.668 4.350 0.002 0.000 0.250 88 T C 0.447 174.780 174.700 -0.611 0.000 1.081 88 T CA -0.039 61.799 62.100 -0.437 0.000 1.040 88 T CB 0.323 68.993 68.868 -0.330 0.000 0.962 88 T HN 0.553 nan 8.240 nan 0.000 0.506 92 D N 0.977 121.440 120.400 0.104 0.000 2.116 92 D HA -0.159 4.482 4.640 0.002 0.000 0.193 92 D C 2.097 178.465 176.300 0.113 0.000 0.998 92 D CA 2.414 56.476 54.000 0.103 0.000 0.836 92 D CB -0.414 40.428 40.800 0.070 0.000 0.951 92 D HN 0.603 nan 8.370 nan 0.000 0.449 93 A N 0.898 123.785 122.820 0.112 0.000 1.958 93 A HA -0.216 4.105 4.320 0.002 0.000 0.221 93 A C 2.171 179.846 177.584 0.151 0.000 1.178 93 A CA 1.465 53.570 52.037 0.113 0.000 0.642 93 A CB -1.182 17.886 19.000 0.112 0.000 0.816 93 A HN 0.472 nan 8.150 nan 0.000 0.453 94 W N 0.377 121.675 121.300 -0.003 0.000 2.407 94 W HA -0.110 4.552 4.660 0.002 0.000 0.305 94 W C 1.773 178.292 176.519 0.000 0.000 1.196 94 W CA 1.463 58.801 57.345 -0.010 0.000 1.311 94 W CB -0.274 29.166 29.460 -0.034 0.000 1.135 94 W HN 0.323 nan 8.180 nan 0.000 0.514 95 L N 0.399 121.732 121.223 0.184 0.000 2.042 95 L HA -0.269 4.072 4.340 0.002 0.000 0.210 95 L C 2.496 179.372 176.870 0.010 0.000 1.076 95 L CA 1.953 56.852 54.840 0.099 0.000 0.749 95 L CB -1.030 41.116 42.059 0.144 0.000 0.893 95 L HN 0.038 nan 8.230 nan 0.000 0.432 96 E N 0.432 120.639 120.200 0.011 0.000 2.072 96 E HA -0.263 4.088 4.350 0.002 0.000 0.191 96 E C 2.382 178.942 176.600 -0.068 0.000 0.985 96 E CA 0.956 57.350 56.400 -0.011 0.000 0.801 96 E CB 0.035 29.739 29.700 0.007 0.000 0.750 96 E HN 0.278 nan 8.360 nan 0.000 0.452 97 R N 0.230 120.644 120.500 -0.144 0.000 2.083 97 R HA -0.152 4.189 4.340 0.002 0.000 0.237 97 R C 2.266 178.400 176.300 -0.278 0.000 1.137 97 R CA 1.632 57.585 56.100 -0.246 0.000 0.951 97 R CB -0.260 29.785 30.300 -0.425 0.000 0.851 97 R HN 0.128 nan 8.270 nan 0.000 0.434 98 V N 0.157 119.868 119.914 -0.339 0.000 2.295 98 V HA -0.217 3.904 4.120 0.002 0.000 0.246 98 V C 2.279 178.327 176.094 -0.077 0.000 1.049 98 V CA 1.822 63.968 62.300 -0.256 0.000 1.024 98 V CB -0.332 31.351 31.823 -0.233 0.000 0.648 98 V HN 0.329 nan 8.190 nan 0.000 0.447 99 V N -0.037 119.875 119.914 -0.004 0.000 2.453 99 V HA -0.207 3.914 4.120 0.002 0.000 0.247 99 V C 2.184 178.365 176.094 0.146 0.000 1.048 99 V CA 2.302 64.676 62.300 0.124 0.000 1.049 99 V CB -0.437 31.440 31.823 0.091 0.000 0.672 99 V HN 0.588 nan 8.190 nan 0.000 0.457 100 D N -0.477 119.950 120.400 0.044 0.000 2.117 100 D HA -0.200 4.441 4.640 0.002 0.000 0.197 100 D C 2.087 178.397 176.300 0.018 0.000 0.987 100 D CA 1.705 55.727 54.000 0.037 0.000 0.829 100 D CB -0.213 40.583 40.800 -0.006 0.000 0.961 100 D HN 0.534 nan 8.370 nan 0.000 0.460 101 Q N 1.110 120.890 119.800 -0.034 0.000 2.050 101 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 101 Q C 1.787 177.756 176.000 -0.053 0.000 0.980 101 Q CA 1.519 57.288 55.803 -0.057 0.000 0.840 101 Q CB -0.156 28.519 28.738 -0.106 0.000 0.898 101 Q HN 0.321 nan 8.270 nan 0.000 0.424 102 E N -0.158 120.018 120.200 -0.041 0.000 2.160 102 E HA -0.209 4.142 4.350 0.002 0.000 0.195 102 E C 1.505 177.946 176.600 -0.265 0.000 0.991 102 E CA 1.199 57.502 56.400 -0.162 0.000 0.810 102 E CB -0.122 29.492 29.700 -0.143 0.000 0.742 102 E HN 0.487 nan 8.360 nan 0.000 0.466 103 D N 0.494 120.904 120.400 0.016 0.000 2.123 103 D HA -0.080 4.561 4.640 0.002 0.000 0.200 103 D C 1.906 178.207 176.300 0.002 0.000 0.976 103 D CA 1.389 55.451 54.000 0.104 0.000 0.831 103 D CB -0.066 40.900 40.800 0.276 0.000 0.974 103 D HN 0.102 nan 8.370 nan 0.000 0.469 104 A N 0.168 122.987 122.820 -0.003 0.000 2.019 104 A HA -0.145 4.176 4.320 0.002 0.000 0.219 104 A C 1.702 179.264 177.584 -0.037 0.000 1.164 104 A CA 1.640 53.669 52.037 -0.013 0.000 0.644 104 A CB -0.373 18.620 19.000 -0.013 0.000 0.805 104 A HN 0.198 nan 8.150 nan 0.000 0.449 105 D N -1.414 118.942 120.400 -0.074 0.000 2.340 105 D HA 0.241 4.882 4.640 0.002 0.000 0.220 105 D C 1.259 177.501 176.300 -0.095 0.000 1.039 105 D CA 1.081 55.037 54.000 -0.074 0.000 0.866 105 D CB 0.145 40.899 40.800 -0.076 0.000 0.913 105 D HN 0.593 nan 8.370 nan 0.000 0.523 106 G N 1.510 110.238 108.800 -0.120 0.000 2.132 106 G HA2 -0.317 3.644 3.960 0.002 0.000 0.228 106 G HA3 -0.317 3.644 3.960 0.002 0.000 0.228 106 G C 1.071 175.869 174.900 -0.170 0.000 1.000 106 G CA -0.123 44.916 45.100 -0.102 0.000 0.693 106 G HN 0.300 nan 8.290 nan 0.000 0.515 107 R N -1.211 119.065 120.500 -0.374 0.000 2.240 107 R HA 0.216 4.557 4.340 0.002 0.000 0.203 107 R C 0.012 176.047 176.300 -0.442 0.000 1.011 107 R CA 0.675 56.473 56.100 -0.503 0.000 1.007 107 R CB 0.075 29.919 30.300 -0.760 0.000 0.911 107 R HN 0.366 nan 8.270 nan 0.000 0.468 108 F N -1.029 118.929 119.950 0.013 0.000 2.467 108 F HA 0.380 4.908 4.527 0.001 0.000 0.336 108 F C 0.858 176.665 175.800 0.010 0.000 1.123 108 F CA -1.382 56.625 58.000 0.012 0.000 0.964 108 F CB 1.488 40.495 39.000 0.011 0.000 1.136 108 F HN -0.187 nan 8.300 nan 0.000 0.447 109 A N 1.587 124.522 122.820 0.193 0.000 2.021 109 A HA 0.209 4.530 4.320 0.002 0.000 0.216 109 A C 0.864 178.504 177.584 0.092 0.000 1.163 109 A CA 1.355 53.456 52.037 0.107 0.000 0.676 109 A CB -0.395 18.651 19.000 0.077 0.000 0.818 109 A HN 0.724 nan 8.150 nan 0.000 0.453 110 T N -6.284 108.331 114.554 0.102 0.000 2.883 110 T HA 0.525 4.876 4.350 0.002 0.000 0.301 110 T C -2.576 172.145 174.700 0.035 0.000 1.158 110 T CA -1.383 60.751 62.100 0.056 0.000 1.007 110 T CB 1.651 70.539 68.868 0.033 0.000 1.186 110 T HN -0.142 nan 8.240 nan 0.000 0.499 111 P HA -0.148 nan 4.420 nan 0.000 0.216 111 P C 1.472 178.739 177.300 -0.056 0.000 1.157 111 P CA 1.318 64.407 63.100 -0.017 0.000 0.880 111 P CB 0.146 31.840 31.700 -0.010 0.000 0.791 112 E N 0.249 120.425 120.200 -0.040 0.000 2.070 112 E HA -0.216 4.135 4.350 0.002 0.000 0.197 112 E C 1.954 178.496 176.600 -0.096 0.000 1.004 112 E CA 1.924 58.290 56.400 -0.056 0.000 0.805 112 E CB -1.291 28.391 29.700 -0.030 0.000 0.744 112 E HN 0.100 nan 8.360 nan 0.000 0.451 113 A N 1.034 123.811 122.820 -0.072 0.000 1.892 113 A HA -0.292 4.029 4.320 0.002 0.000 0.218 113 A C 2.259 179.579 177.584 -0.441 0.000 1.188 113 A CA 2.303 54.278 52.037 -0.104 0.000 0.631 113 A CB -0.765 18.283 19.000 0.080 0.000 0.822 113 A HN 0.340 nan 8.150 nan 0.000 0.447 114 K N -0.510 119.559 120.400 -0.551 0.000 2.002 114 K HA -0.107 4.214 4.320 0.002 0.000 0.209 114 K C 2.181 178.435 176.600 -0.577 0.000 1.048 114 K CA 1.376 57.069 56.287 -0.988 0.000 0.930 114 K CB -0.371 31.877 32.500 -0.419 0.000 0.714 114 K HN 0.364 nan 8.250 nan 0.000 0.438 115 A N 0.903 123.547 122.820 -0.294 0.000 1.933 115 A HA -0.079 4.242 4.320 0.002 0.000 0.218 115 A C 2.291 179.782 177.584 -0.154 0.000 1.175 115 A CA 1.795 53.727 52.037 -0.176 0.000 0.628 115 A CB -0.724 18.213 19.000 -0.106 0.000 0.814 115 A HN 0.512 nan 8.150 nan 0.000 0.444 116 A N 0.358 123.079 122.820 -0.166 0.000 1.902 116 A HA -0.229 4.092 4.320 0.002 0.000 0.217 116 A C 2.100 179.629 177.584 -0.093 0.000 1.181 116 A CA 1.775 53.748 52.037 -0.106 0.000 0.623 116 A CB -0.690 18.262 19.000 -0.080 0.000 0.818 116 A HN 0.644 nan 8.150 nan 0.000 0.443 117 N N -0.197 118.392 118.700 -0.184 0.000 2.142 117 N HA -0.198 4.543 4.740 0.002 0.000 0.186 117 N C 1.460 176.959 175.510 -0.018 0.000 1.023 117 N CA 1.732 54.732 53.050 -0.084 0.000 0.852 117 N CB -0.284 38.103 38.487 -0.167 0.000 0.998 117 N HN 0.410 nan 8.380 nan 0.000 0.424 118 D N 0.923 121.269 120.400 -0.090 0.000 2.087 118 D HA -0.122 4.519 4.640 0.002 0.000 0.192 118 D C 1.791 178.116 176.300 0.042 0.000 0.993 118 D CA 1.286 55.278 54.000 -0.013 0.000 0.828 118 D CB -0.024 40.745 40.800 -0.052 0.000 0.968 118 D HN 0.251 nan 8.370 nan 0.000 0.448 119 K N -0.394 120.015 120.400 0.015 0.000 2.074 119 K HA -0.106 4.215 4.320 0.002 0.000 0.209 119 K C 2.171 178.833 176.600 0.104 0.000 1.048 119 K CA 1.299 57.611 56.287 0.042 0.000 0.926 119 K CB -0.394 32.105 32.500 -0.002 0.000 0.713 119 K HN 0.187 nan 8.250 nan 0.000 0.444 120 G N 1.095 109.961 108.800 0.109 0.000 2.408 120 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 120 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 120 G C 1.470 176.596 174.900 0.377 0.000 1.150 120 G CA 0.643 45.867 45.100 0.207 0.000 0.776 120 G HN 0.242 nan 8.290 nan 0.000 0.542 121 R N 0.304 120.979 120.500 0.292 0.000 2.075 121 R HA 0.018 4.359 4.340 0.002 0.000 0.232 121 R C 2.672 179.180 176.300 0.346 0.000 1.126 121 R CA 1.070 57.372 56.100 0.336 0.000 0.963 121 R CB -0.199 30.239 30.300 0.230 0.000 0.858 121 R HN 0.274 nan 8.270 nan 0.000 0.435 122 R N -0.555 120.093 120.500 0.246 0.000 2.115 122 R HA -0.111 4.230 4.340 0.002 0.000 0.230 122 R C 2.094 178.497 176.300 0.173 0.000 1.111 122 R CA 1.251 57.465 56.100 0.190 0.000 0.976 122 R CB -0.499 29.879 30.300 0.130 0.000 0.870 122 R HN 0.188 nan 8.270 nan 0.000 0.445 123 F N 1.195 121.160 119.950 0.024 0.000 2.045 123 F HA -0.296 4.231 4.527 0.002 0.000 0.297 123 F C 1.645 177.334 175.800 -0.185 0.000 1.114 123 F CA 1.554 59.485 58.000 -0.116 0.000 1.207 123 F CB -0.539 38.347 39.000 -0.190 0.000 0.964 123 F HN -0.136 nan 8.300 nan 0.000 0.486 124 F N 0.192 120.061 119.950 -0.136 0.000 2.146 124 F HA -0.019 4.509 4.527 0.002 0.000 0.298 124 F C 2.616 178.206 175.800 -0.350 0.000 1.096 124 F CA 1.326 59.135 58.000 -0.319 0.000 1.275 124 F CB -1.393 37.599 39.000 -0.014 0.000 1.008 124 F HN 0.079 nan 8.300 nan 0.000 0.480 125 A N -0.644 122.241 122.820 0.109 0.000 1.908 125 A HA -0.136 4.185 4.320 0.002 0.000 0.218 125 A C 1.147 178.710 177.584 -0.034 0.000 1.181 125 A CA 1.438 53.533 52.037 0.097 0.000 0.627 125 A CB -0.777 18.392 19.000 0.280 0.000 0.818 125 A HN 0.187 nan 8.150 nan 0.000 0.445 129 R N 1.563 122.082 120.500 0.031 0.000 2.276 129 R HA 0.261 4.602 4.340 0.002 0.000 0.196 129 R C 1.077 177.379 176.300 0.003 0.000 0.961 129 R CA 1.042 57.176 56.100 0.057 0.000 1.024 129 R CB 0.295 30.659 30.300 0.107 0.000 0.940 129 R HN -0.005 nan 8.270 nan 0.000 0.480 130 V N 0.145 120.034 119.914 -0.042 0.000 2.784 130 V HA -0.003 4.118 4.120 0.002 0.000 0.231 130 V C 1.943 177.994 176.094 -0.072 0.000 1.128 130 V CA 1.177 63.447 62.300 -0.049 0.000 1.178 130 V CB 0.351 32.145 31.823 -0.049 0.000 0.943 130 V HN 0.233 nan 8.190 nan 0.000 0.500 131 S N 1.143 116.775 115.700 -0.114 0.000 2.349 131 S HA -0.084 4.387 4.470 0.002 0.000 0.216 131 S C 1.863 176.399 174.600 -0.107 0.000 1.033 131 S CA 1.733 59.861 58.200 -0.120 0.000 1.021 131 S CB -0.469 62.630 63.200 -0.169 0.000 0.968 131 S HN 0.400 nan 8.310 nan 0.000 0.426 132 L N 0.744 121.888 121.223 -0.132 0.000 2.395 132 L HA 0.130 4.471 4.340 0.002 0.000 0.218 132 L C 0.340 177.178 176.870 -0.053 0.000 1.130 132 L CA 0.324 55.108 54.840 -0.092 0.000 0.826 132 L CB -0.468 41.529 42.059 -0.103 0.000 0.941 132 L HN 0.171 nan 8.230 nan 0.000 0.451 133 K N 1.825 122.197 120.400 -0.048 0.000 3.148 133 K HA -0.194 4.127 4.320 0.002 0.000 0.267 133 K C -0.142 176.433 176.600 -0.042 0.000 0.996 133 K CA 1.098 57.360 56.287 -0.042 0.000 0.737 133 K CB -1.425 31.041 32.500 -0.057 0.000 1.308 133 K HN 0.674 nan 8.250 nan 0.000 0.470 134 D N -1.118 119.298 120.400 0.027 0.000 2.673 134 D HA -0.004 4.637 4.640 0.002 0.000 0.278 134 D C 0.714 177.112 176.300 0.162 0.000 1.393 134 D CA -0.098 53.938 54.000 0.059 0.000 0.805 134 D CB 0.117 40.972 40.800 0.092 0.000 1.110 134 D HN 0.219 nan 8.370 nan 0.000 0.476 135 D N 0.678 121.210 120.400 0.220 0.000 2.178 135 D HA -0.254 4.387 4.640 0.002 0.000 0.201 135 D C 1.431 177.960 176.300 0.382 0.000 0.980 135 D CA 0.884 55.109 54.000 0.375 0.000 0.842 135 D CB -0.794 40.242 40.800 0.393 0.000 0.948 135 D HN 0.495 nan 8.370 nan 0.000 0.472 136 H N 0.893 120.022 119.070 0.098 0.000 2.319 136 H HA -0.112 4.445 4.556 0.002 0.000 0.297 136 H C 2.238 177.603 175.328 0.062 0.000 1.097 136 H CA 1.435 57.514 56.048 0.052 0.000 1.285 136 H CB 0.052 29.833 29.762 0.033 0.000 1.368 136 H HN 0.292 nan 8.280 nan 0.000 0.495 137 Q N -0.099 119.832 119.800 0.217 0.000 2.123 137 Q HA -0.122 4.219 4.340 0.002 0.000 0.199 137 Q C 1.052 177.143 176.000 0.152 0.000 0.966 137 Q CA 0.368 56.259 55.803 0.147 0.000 0.845 137 Q CB -0.026 28.780 28.738 0.114 0.000 0.907 137 Q HN 0.338 nan 8.270 nan 0.000 0.439 141 K N 0.555 121.008 120.400 0.089 0.000 2.057 141 K HA -0.148 4.173 4.320 0.002 0.000 0.207 141 K C 1.945 178.613 176.600 0.114 0.000 1.049 141 K CA 1.737 58.083 56.287 0.098 0.000 0.931 141 K CB -0.102 32.438 32.500 0.066 0.000 0.714 141 K HN 0.440 nan 8.250 nan 0.000 0.440 142 Q N 0.431 120.234 119.800 0.005 0.000 2.135 142 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 142 Q C 2.267 178.453 176.000 0.309 0.000 0.981 142 Q CA 1.255 57.104 55.803 0.078 0.000 0.856 142 Q CB -0.625 28.032 28.738 -0.135 0.000 0.902 142 Q HN 0.174 nan 8.270 nan 0.000 0.425 143 V N 0.024 120.114 119.914 0.293 0.000 2.343 143 V HA -0.251 3.870 4.120 0.002 0.000 0.247 143 V C 1.977 178.104 176.094 0.055 0.000 1.051 143 V CA 1.604 64.074 62.300 0.284 0.000 1.036 143 V CB -0.789 31.163 31.823 0.215 0.000 0.654 143 V HN 0.228 nan 8.190 nan 0.000 0.451 144 Y N -0.318 119.985 120.300 0.006 0.000 2.274 144 Y HA -0.205 4.346 4.550 0.002 0.000 0.290 144 Y C 2.302 178.168 175.900 -0.056 0.000 1.145 144 Y CA 1.719 59.776 58.100 -0.071 0.000 1.203 144 Y CB -0.227 38.213 38.460 -0.033 0.000 0.984 144 Y HN 0.152 nan 8.280 nan 0.000 0.533 145 L N 0.002 121.323 121.223 0.163 0.000 2.046 145 L HA -0.283 4.058 4.340 0.002 0.000 0.208 145 L C 2.413 179.328 176.870 0.074 0.000 1.077 145 L CA 1.665 56.580 54.840 0.126 0.000 0.747 145 L CB -0.434 41.720 42.059 0.158 0.000 0.896 145 L HN 0.256 nan 8.230 nan 0.000 0.432 146 N N -0.132 118.606 118.700 0.063 0.000 2.120 146 N HA -0.174 4.567 4.740 0.002 0.000 0.188 146 N C 1.732 177.178 175.510 -0.107 0.000 1.024 146 N CA 1.853 54.880 53.050 -0.040 0.000 0.852 146 N CB -0.181 38.183 38.487 -0.204 0.000 1.003 146 N HN 0.262 nan 8.380 nan 0.000 0.424 147 V N 0.565 120.240 119.914 -0.398 0.000 2.407 147 V HA -0.153 3.968 4.120 0.002 0.000 0.248 147 V C 2.463 178.451 176.094 -0.176 0.000 1.055 147 V CA 1.954 63.869 62.300 -0.642 0.000 1.049 147 V CB -1.155 30.116 31.823 -0.919 0.000 0.662 147 V HN 0.435 nan 8.190 nan 0.000 0.455 148 G N -0.271 108.483 108.800 -0.076 0.000 2.402 148 G HA2 -0.294 3.667 3.960 0.002 0.000 0.216 148 G HA3 -0.294 3.667 3.960 0.002 0.000 0.216 148 G C 1.518 176.429 174.900 0.018 0.000 1.162 148 G CA 0.815 45.913 45.100 -0.004 0.000 0.777 148 G HN 0.502 nan 8.290 nan 0.000 0.539 149 N N -0.061 118.661 118.700 0.037 0.000 2.094 149 N HA -0.175 4.566 4.740 0.002 0.000 0.191 149 N C 1.985 177.532 175.510 0.061 0.000 1.023 149 N CA 1.372 54.452 53.050 0.050 0.000 0.857 149 N CB -0.256 38.273 38.487 0.069 0.000 1.013 149 N HN 0.292 nan 8.380 nan 0.000 0.426 150 F N 1.570 121.481 119.950 -0.065 0.000 2.128 150 F HA 0.052 4.580 4.527 0.002 0.000 0.295 150 F C 2.311 178.080 175.800 -0.051 0.000 1.100 150 F CA 0.743 58.716 58.000 -0.046 0.000 1.260 150 F CB -0.388 38.642 39.000 0.051 0.000 1.009 150 F HN -0.034 nan 8.300 nan 0.000 0.476 151 L N -0.351 120.889 121.223 0.029 0.000 2.079 151 L HA -0.216 4.125 4.340 0.002 0.000 0.210 151 L C 2.332 179.123 176.870 -0.132 0.000 1.081 151 L CA 0.980 55.780 54.840 -0.067 0.000 0.752 151 L CB -0.747 41.307 42.059 -0.008 0.000 0.896 151 L HN 0.277 nan 8.230 nan 0.000 0.433 152 L N -0.243 120.924 121.223 -0.093 0.000 2.179 152 L HA 0.064 4.405 4.340 0.002 0.000 0.208 152 L C 2.278 179.074 176.870 -0.124 0.000 1.096 152 L CA 1.702 56.493 54.840 -0.082 0.000 0.779 152 L CB -0.828 41.206 42.059 -0.041 0.000 0.922 152 L HN 0.072 nan 8.230 nan 0.000 0.443 153 G N -0.428 108.270 108.800 -0.170 0.000 2.433 153 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 153 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 153 G C 1.557 176.292 174.900 -0.276 0.000 1.186 153 G CA 1.497 46.475 45.100 -0.204 0.000 0.779 153 G HN 0.436 nan 8.290 nan 0.000 0.543 154 V N -0.855 118.792 119.914 -0.445 0.000 2.515 154 V HA 0.133 4.254 4.120 0.002 0.000 0.250 154 V C 2.932 178.879 176.094 -0.244 0.000 1.058 154 V CA 1.776 63.824 62.300 -0.422 0.000 1.064 154 V CB -1.002 30.456 31.823 -0.607 0.000 0.675 154 V HN 0.406 nan 8.190 nan 0.000 0.461 155 A N 1.219 123.921 122.820 -0.197 0.000 1.940 155 A HA 0.258 4.579 4.320 0.002 0.000 0.219 155 A C 1.808 179.341 177.584 -0.085 0.000 1.176 155 A CA 1.466 53.434 52.037 -0.115 0.000 0.631 155 A CB -0.954 17.995 19.000 -0.085 0.000 0.814 155 A HN 1.092 nan 8.150 nan 0.000 0.446 159 L N 1.124 122.290 121.223 -0.094 0.000 2.375 159 L HA 0.601 4.942 4.340 0.002 0.000 0.268 159 L C -0.562 176.232 176.870 -0.127 0.000 1.058 159 L CA -1.075 53.645 54.840 -0.200 0.000 0.803 159 L CB 1.324 43.236 42.059 -0.246 0.000 1.212 159 L HN -0.054 nan 8.230 nan 0.000 0.451 160 D N 0.664 121.003 120.400 -0.101 0.000 2.268 160 D HA 0.774 5.415 4.640 0.002 0.000 0.249 160 D C -0.511 175.847 176.300 0.096 0.000 1.008 160 D CA -0.119 53.850 54.000 -0.052 0.000 0.939 160 D CB 2.325 43.101 40.800 -0.040 0.000 1.170 160 D HN 0.635 nan 8.370 nan 0.000 0.468 161 A N 0.077 122.924 122.820 0.044 0.000 2.515 161 A HA 0.633 4.954 4.320 0.002 0.000 0.292 161 A C -1.816 175.838 177.584 0.115 0.000 1.065 161 A CA -0.632 51.526 52.037 0.201 0.000 0.641 161 A CB 1.546 20.589 19.000 0.072 0.000 1.306 161 A HN 0.405 nan 8.150 nan 0.000 0.441 162 V N 0.814 120.828 119.914 0.167 0.000 2.950 162 V HA 0.717 4.838 4.120 0.002 0.000 0.295 162 V C -3.039 173.107 176.094 0.088 0.000 1.297 162 V CA -1.570 60.792 62.300 0.104 0.000 0.962 162 V CB 2.871 34.784 31.823 0.150 0.000 1.081 162 V HN 0.801 nan 8.190 nan 0.000 0.432 163 P HA 0.454 nan 4.420 nan 0.000 0.292 163 P C -1.064 176.262 177.300 0.045 0.000 1.326 163 P CA -0.290 62.824 63.100 0.023 0.000 0.787 163 P CB 0.840 32.538 31.700 -0.004 0.000 0.903 164 I N 3.918 124.500 120.570 0.020 0.000 2.312 164 I HA 0.233 4.404 4.170 0.002 0.000 0.290 164 I C 1.272 177.479 176.117 0.150 0.000 1.008 164 I CA -0.241 61.089 61.300 0.049 0.000 1.226 164 I CB 0.737 38.717 38.000 -0.033 0.000 1.371 164 I HN 0.406 nan 8.210 nan 0.000 0.468 165 E N 3.668 123.972 120.200 0.173 0.000 2.460 165 E HA 0.100 4.451 4.350 0.002 0.000 0.200 165 E C 1.269 177.868 176.600 -0.001 0.000 1.011 165 E CA -0.071 56.452 56.400 0.205 0.000 0.912 165 E CB 0.592 30.369 29.700 0.128 0.000 0.953 165 E HN 0.793 nan 8.360 nan 0.000 0.494 166 G N 2.057 110.798 108.800 -0.097 0.000 2.985 166 G HA2 0.332 4.293 3.960 0.002 0.000 0.282 166 G HA3 0.332 4.293 3.960 0.002 0.000 0.282 166 G C -0.457 173.968 174.900 -0.792 0.000 0.791 166 G CA -0.066 44.612 45.100 -0.703 0.000 1.934 166 G HN 0.124 nan 8.290 nan 0.000 0.563 167 F N -1.096 118.310 119.950 -0.907 0.000 2.686 167 F HA 0.526 5.054 4.527 0.002 0.000 0.311 167 F C -1.100 174.618 175.800 -0.137 0.000 1.128 167 F CA -1.792 55.969 58.000 -0.399 0.000 0.946 167 F CB 1.477 40.366 39.000 -0.185 0.000 1.336 167 F HN 0.043 nan 8.300 nan 0.000 0.457 168 D N 1.579 122.023 120.400 0.073 0.000 2.339 168 D HA 0.361 5.002 4.640 0.002 0.000 0.241 168 D C 0.853 177.137 176.300 -0.025 0.000 1.183 168 D CA 0.424 54.431 54.000 0.012 0.000 0.859 168 D CB 1.979 42.860 40.800 0.134 0.000 1.067 168 D HN 0.819 nan 8.370 nan 0.000 0.484 169 A N 4.648 127.323 122.820 -0.243 0.000 1.873 169 A HA -0.176 4.145 4.320 0.002 0.000 0.215 169 A C 1.860 179.487 177.584 0.071 0.000 1.186 169 A CA 1.234 53.232 52.037 -0.065 0.000 0.616 169 A CB -0.292 18.622 19.000 -0.144 0.000 0.823 169 A HN 0.707 nan 8.150 nan 0.000 0.442 170 E N -0.308 119.911 120.200 0.033 0.000 2.097 170 E HA -0.167 4.184 4.350 0.002 0.000 0.196 170 E C 1.955 178.602 176.600 0.078 0.000 1.000 170 E CA 1.497 57.928 56.400 0.052 0.000 0.804 170 E CB -0.367 29.353 29.700 0.033 0.000 0.740 170 E HN 0.399 nan 8.360 nan 0.000 0.454 171 V N 1.087 121.056 119.914 0.092 0.000 2.295 171 V HA -0.234 3.887 4.120 0.002 0.000 0.246 171 V C 2.239 178.421 176.094 0.148 0.000 1.049 171 V CA 1.410 63.773 62.300 0.105 0.000 1.024 171 V CB -0.408 31.480 31.823 0.108 0.000 0.648 171 V HN 0.220 nan 8.190 nan 0.000 0.447 172 L N 0.421 121.772 121.223 0.213 0.000 2.046 172 L HA -0.166 4.175 4.340 0.002 0.000 0.208 172 L C 2.097 179.134 176.870 0.278 0.000 1.077 172 L CA 2.019 57.024 54.840 0.275 0.000 0.747 172 L CB -1.059 41.192 42.059 0.320 0.000 0.896 172 L HN 0.319 nan 8.230 nan 0.000 0.432 173 D N -0.150 120.370 120.400 0.200 0.000 2.106 173 D HA -0.206 4.435 4.640 0.002 0.000 0.191 173 D C 2.194 178.588 176.300 0.156 0.000 0.997 173 D CA 1.794 55.891 54.000 0.163 0.000 0.834 173 D CB -0.354 40.510 40.800 0.107 0.000 0.956 173 D HN 0.460 nan 8.370 nan 0.000 0.448 174 A N 0.701 123.587 122.820 0.111 0.000 1.933 174 A HA -0.206 4.115 4.320 0.002 0.000 0.218 174 A C 2.085 179.694 177.584 0.042 0.000 1.175 174 A CA 1.951 54.027 52.037 0.065 0.000 0.628 174 A CB -0.588 18.437 19.000 0.042 0.000 0.814 174 A HN 0.185 nan 8.150 nan 0.000 0.444 175 E N -1.042 119.190 120.200 0.053 0.000 2.265 175 E HA -0.127 4.224 4.350 0.002 0.000 0.196 175 E C 0.750 177.159 176.600 -0.319 0.000 0.996 175 E CA 1.218 57.553 56.400 -0.109 0.000 0.832 175 E CB -0.364 29.286 29.700 -0.083 0.000 0.756 175 E HN 0.625 nan 8.360 nan 0.000 0.491 176 F N -1.240 118.713 119.950 0.005 0.000 2.706 176 F HA 0.365 4.893 4.527 0.001 0.000 0.313 176 F C 1.196 176.992 175.800 -0.007 0.000 1.096 176 F CA 0.155 58.152 58.000 -0.004 0.000 1.219 176 F CB 1.090 40.086 39.000 -0.008 0.000 1.051 176 F HN 0.076 nan 8.300 nan 0.000 0.568 177 G N 1.675 110.543 108.800 0.114 0.000 2.350 177 G HA2 -0.287 3.674 3.960 0.002 0.000 0.298 177 G HA3 -0.287 3.674 3.960 0.002 0.000 0.298 177 G C 0.852 175.800 174.900 0.080 0.000 1.037 177 G CA 0.519 45.661 45.100 0.069 0.000 1.074 177 G HN 0.456 nan 8.290 nan 0.000 0.511 178 L N -0.709 120.575 121.223 0.101 0.000 2.162 178 L HA 0.095 4.436 4.340 0.002 0.000 0.205 178 L C 2.813 179.714 176.870 0.051 0.000 1.086 178 L CA 1.473 56.370 54.840 0.094 0.000 0.778 178 L CB -0.328 41.796 42.059 0.109 0.000 0.928 178 L HN 0.438 nan 8.230 nan 0.000 0.446 179 K N 0.750 121.168 120.400 0.029 0.000 2.063 179 K HA -0.282 4.039 4.320 0.002 0.000 0.208 179 K C 2.028 178.603 176.600 -0.041 0.000 1.048 179 K CA 2.065 58.345 56.287 -0.013 0.000 0.928 179 K CB 0.096 32.594 32.500 -0.003 0.000 0.713 179 K HN 0.099 nan 8.250 nan 0.000 0.442 180 E N 0.981 121.169 120.200 -0.019 0.000 2.152 180 E HA -0.116 4.235 4.350 0.002 0.000 0.192 180 E C 1.399 177.974 176.600 -0.043 0.000 0.983 180 E CA 1.478 57.861 56.400 -0.028 0.000 0.818 180 E CB 0.126 29.820 29.700 -0.009 0.000 0.758 180 E HN 0.238 nan 8.360 nan 0.000 0.467 181 K N -1.068 119.319 120.400 -0.022 0.000 2.365 181 K HA 0.093 4.414 4.320 0.002 0.000 0.199 181 K C 0.808 177.299 176.600 -0.183 0.000 1.045 181 K CA 0.655 56.934 56.287 -0.013 0.000 0.962 181 K CB 0.162 32.709 32.500 0.079 0.000 0.759 181 K HN 0.302 nan 8.250 nan 0.000 0.469 182 G N 0.183 108.815 108.800 -0.279 0.000 2.135 182 G HA2 -0.214 3.747 3.960 0.002 0.000 0.183 182 G HA3 -0.214 3.747 3.960 0.002 0.000 0.183 182 G C -0.563 173.817 174.900 -0.867 0.000 1.004 182 G CA -0.441 44.318 45.100 -0.568 0.000 0.677 182 G HN 0.178 nan 8.290 nan 0.000 0.512 183 Y N -1.026 119.174 120.300 -0.167 0.000 2.665 183 Y HA 0.861 5.412 4.550 0.001 0.000 0.336 183 Y C 0.430 176.273 175.900 -0.095 0.000 1.085 183 Y CA -0.438 57.567 58.100 -0.158 0.000 1.096 183 Y CB 2.140 40.496 38.460 -0.173 0.000 1.301 183 Y HN 0.226 nan 8.280 nan 0.000 0.493 184 T N 0.510 115.131 114.554 0.112 0.000 2.932 184 T HA 0.481 4.832 4.350 0.002 0.000 0.318 184 T C -1.223 173.537 174.700 0.100 0.000 1.265 184 T CA -0.820 61.329 62.100 0.081 0.000 1.036 184 T CB 0.657 69.551 68.868 0.042 0.000 1.209 184 T HN 0.758 nan 8.240 nan 0.000 0.484 185 S N 3.646 119.422 115.700 0.126 0.000 2.584 185 S HA 0.622 5.093 4.470 0.002 0.000 0.273 185 S C 0.712 175.468 174.600 0.260 0.000 1.311 185 S CA -0.733 57.570 58.200 0.172 0.000 1.034 185 S CB 1.046 64.386 63.200 0.234 0.000 0.939 185 S HN 0.678 nan 8.310 nan 0.000 0.513 186 L N 1.068 122.456 121.223 0.275 0.000 2.746 186 L HA 0.387 4.728 4.340 0.002 0.000 0.230 186 L C -0.779 176.288 176.870 0.329 0.000 1.034 186 L CA 0.010 55.010 54.840 0.266 0.000 0.922 186 L CB 0.632 42.778 42.059 0.144 0.000 1.496 186 L HN 0.518 nan 8.230 nan 0.000 0.498 187 V N 0.348 120.348 119.914 0.143 0.000 2.888 187 V HA 0.432 4.553 4.120 0.002 0.000 0.309 187 V C -0.748 175.269 176.094 -0.127 0.000 1.114 187 V CA -0.737 61.566 62.300 0.005 0.000 0.940 187 V CB 2.728 34.368 31.823 -0.305 0.000 1.021 187 V HN -0.228 nan 8.190 nan 0.000 0.426 188 V N 3.991 123.718 119.914 -0.312 0.000 2.459 188 V HA 0.556 4.677 4.120 0.002 0.000 0.295 188 V C -0.419 175.600 176.094 -0.125 0.000 1.029 188 V CA -0.575 61.532 62.300 -0.321 0.000 0.874 188 V CB 1.957 33.428 31.823 -0.586 0.000 0.985 188 V HN 0.617 nan 8.190 nan 0.000 0.438 189 V N 6.917 126.805 119.914 -0.043 0.000 2.305 189 V HA 0.329 4.450 4.120 0.002 0.000 0.275 189 V C -2.482 173.598 176.094 -0.023 0.000 1.020 189 V CA -1.864 60.460 62.300 0.041 0.000 0.811 189 V CB 1.490 33.454 31.823 0.235 0.000 1.031 189 V HN 0.727 nan 8.190 nan 0.000 0.439 190 P HA 0.235 nan 4.420 nan 0.000 0.268 190 P C -0.668 176.489 177.300 -0.238 0.000 1.204 190 P CA 0.187 63.115 63.100 -0.287 0.000 0.768 190 P CB 0.972 32.389 31.700 -0.471 0.000 0.842 191 V N 2.381 122.137 119.914 -0.264 0.000 2.760 191 V HA 0.884 5.005 4.120 0.002 0.000 0.309 191 V C 0.585 176.601 176.094 -0.130 0.000 1.077 191 V CA 0.097 62.344 62.300 -0.089 0.000 0.910 191 V CB 1.691 33.523 31.823 0.016 0.000 1.008 191 V HN 0.904 nan 8.190 nan 0.000 0.424 192 G N 2.683 111.506 108.800 0.038 0.000 2.593 192 G HA2 0.294 4.255 3.960 0.002 0.000 0.103 192 G HA3 0.294 4.255 3.960 0.002 0.000 0.103 192 G C -1.355 173.496 174.900 -0.082 0.000 1.103 192 G CA -0.513 44.605 45.100 0.030 0.000 1.109 192 G HN 0.623 nan 8.290 nan 0.000 0.516 193 H N 1.001 120.259 119.070 0.314 0.000 2.679 193 H HA 0.372 4.929 4.556 0.002 0.000 0.360 193 H C -0.370 175.013 175.328 0.092 0.000 1.105 193 H CA -0.385 55.752 56.048 0.148 0.000 1.196 193 H CB 1.594 31.374 29.762 0.030 0.000 1.636 193 H HN 0.797 nan 8.280 nan 0.000 0.531 194 H N 0.678 119.796 119.070 0.079 0.000 2.771 194 H HA 0.114 4.671 4.556 0.002 0.000 0.364 194 H C -0.035 175.314 175.328 0.034 0.000 1.133 194 H CA -0.173 55.833 56.048 -0.071 0.000 1.423 194 H CB 0.958 30.701 29.762 -0.032 0.000 1.425 194 H HN 0.421 nan 8.280 nan 0.000 0.606 195 S N 1.333 117.085 115.700 0.087 0.000 2.601 195 S HA 0.068 4.539 4.470 0.002 0.000 0.271 195 S C 1.708 176.398 174.600 0.150 0.000 1.305 195 S CA -0.292 57.953 58.200 0.075 0.000 1.022 195 S CB 0.701 63.957 63.200 0.094 0.000 0.940 195 S HN 0.684 nan 8.310 nan 0.000 0.525 196 V N 1.352 121.317 119.914 0.084 0.000 2.688 196 V HA 0.001 4.122 4.120 0.002 0.000 0.256 196 V C 1.365 177.531 176.094 0.120 0.000 1.084 196 V CA 1.980 64.344 62.300 0.106 0.000 1.103 196 V CB -1.020 30.835 31.823 0.054 0.000 0.688 196 V HN 0.901 nan 8.190 nan 0.000 0.480 197 E N 0.469 120.739 120.200 0.115 0.000 2.394 197 E HA 0.102 4.453 4.350 0.002 0.000 0.191 197 E C -0.072 176.614 176.600 0.144 0.000 1.044 197 E CA -0.119 56.352 56.400 0.118 0.000 0.939 197 E CB 0.044 29.803 29.700 0.098 0.000 1.089 197 E HN 0.607 nan 8.360 nan 0.000 0.456 198 D N 0.253 120.744 120.400 0.152 0.000 2.348 198 D HA -0.053 4.588 4.640 0.002 0.000 0.259 198 D C 0.521 176.892 176.300 0.119 0.000 1.296 198 D CA -0.052 54.031 54.000 0.139 0.000 0.931 198 D CB 0.170 41.050 40.800 0.133 0.000 1.067 198 D HN -0.017 nan 8.370 nan 0.000 0.503 199 F N 4.355 124.313 119.950 0.013 0.000 2.069 199 F HA -0.218 4.310 4.527 0.002 0.000 0.298 199 F C 1.941 177.712 175.800 -0.048 0.000 1.113 199 F CA 1.425 59.418 58.000 -0.012 0.000 1.214 199 F CB -0.365 38.636 39.000 0.003 0.000 0.978 199 F HN 0.383 nan 8.300 nan 0.000 0.474 200 N N 0.606 119.334 118.700 0.046 0.000 2.334 200 N HA -0.159 4.582 4.740 0.002 0.000 0.187 200 N C 1.615 176.889 175.510 -0.393 0.000 1.016 200 N CA 1.109 54.121 53.050 -0.063 0.000 0.879 200 N CB -0.439 38.164 38.487 0.194 0.000 0.965 200 N HN 0.389 nan 8.380 nan 0.000 0.438 201 A N -0.856 121.669 122.820 -0.493 0.000 2.121 201 A HA 0.133 4.454 4.320 0.002 0.000 0.218 201 A C 1.881 179.105 177.584 -0.600 0.000 1.154 201 A CA 1.269 52.776 52.037 -0.883 0.000 0.679 201 A CB -0.557 18.032 19.000 -0.686 0.000 0.795 201 A HN 0.339 nan 8.150 nan 0.000 0.458 202 G N -0.973 107.537 108.800 -0.483 0.000 3.337 202 G HA2 0.456 4.417 3.960 0.002 0.000 0.246 202 G HA3 0.456 4.417 3.960 0.002 0.000 0.246 202 G C 0.191 174.855 174.900 -0.393 0.000 1.131 202 G CA -0.272 44.589 45.100 -0.398 0.000 0.773 202 G HN 0.321 nan 8.290 nan 0.000 0.544 203 L N 0.792 121.773 121.223 -0.404 0.000 2.334 203 L HA 0.441 4.782 4.340 0.002 0.000 0.272 203 L C -2.121 174.622 176.870 -0.211 0.000 1.020 203 L CA -2.027 52.639 54.840 -0.289 0.000 0.812 203 L CB 1.693 43.601 42.059 -0.252 0.000 1.264 203 L HN -0.113 nan 8.230 nan 0.000 0.439 204 P HA 0.154 nan 4.420 nan 0.000 0.275 204 P C -0.975 176.283 177.300 -0.070 0.000 1.228 204 P CA -0.537 62.504 63.100 -0.098 0.000 0.786 204 P CB 0.378 32.037 31.700 -0.069 0.000 0.927 205 K N 0.961 121.330 120.400 -0.051 0.000 2.355 205 K HA 0.258 4.579 4.320 0.002 0.000 0.270 205 K C 0.272 176.866 176.600 -0.010 0.000 1.003 205 K CA 0.147 56.423 56.287 -0.017 0.000 0.957 205 K CB 0.439 32.936 32.500 -0.005 0.000 0.939 205 K HN 0.380 nan 8.250 nan 0.000 0.482 206 S N 2.710 118.412 115.700 0.003 0.000 2.561 206 S HA 0.533 5.004 4.470 0.002 0.000 0.303 206 S C -0.938 173.670 174.600 0.013 0.000 1.110 206 S CA -0.893 57.311 58.200 0.006 0.000 1.034 206 S CB 0.699 63.904 63.200 0.008 0.000 1.010 206 S HN 0.425 nan 8.310 nan 0.000 0.482 207 R N 2.985 123.492 120.500 0.010 0.000 2.771 207 R HA 0.483 4.824 4.340 0.002 0.000 0.274 207 R C -0.758 175.549 176.300 0.011 0.000 0.987 207 R CA -0.835 55.273 56.100 0.013 0.000 0.908 207 R CB 1.090 31.398 30.300 0.013 0.000 1.213 207 R HN 0.688 nan 8.270 nan 0.000 0.468 208 L N 3.448 124.679 121.223 0.013 0.000 2.483 208 L HA 0.201 4.542 4.340 0.002 0.000 0.275 208 L C -1.402 175.474 176.870 0.009 0.000 1.220 208 L CA -1.290 53.557 54.840 0.011 0.000 0.833 208 L CB -0.007 42.059 42.059 0.012 0.000 1.102 208 L HN 0.293 nan 8.230 nan 0.000 0.490 209 P HA 0.100 nan 4.420 nan 0.000 0.274 209 P C 0.708 178.013 177.300 0.008 0.000 1.231 209 P CA -0.418 62.687 63.100 0.007 0.000 0.790 209 P CB 0.963 32.666 31.700 0.006 0.000 0.951 210 L N 0.601 121.829 121.223 0.008 0.000 2.127 210 L HA -0.179 4.162 4.340 0.002 0.000 0.211 210 L C 2.521 179.396 176.870 0.009 0.000 1.089 210 L CA 1.497 56.342 54.840 0.009 0.000 0.757 210 L CB -0.744 41.321 42.059 0.009 0.000 0.899 210 L HN 0.558 nan 8.230 nan 0.000 0.434 211 E N 0.206 120.411 120.200 0.008 0.000 2.219 211 E HA -0.235 4.116 4.350 0.002 0.000 0.198 211 E C 1.660 178.265 176.600 0.008 0.000 0.998 211 E CA 1.966 58.371 56.400 0.007 0.000 0.818 211 E CB 0.026 29.730 29.700 0.006 0.000 0.741 211 E HN 0.470 nan 8.360 nan 0.000 0.477 212 T N -0.487 114.072 114.554 0.009 0.000 2.939 212 T HA -0.047 4.304 4.350 0.002 0.000 0.254 212 T C 1.856 176.562 174.700 0.010 0.000 1.041 212 T CA 1.665 63.771 62.100 0.009 0.000 1.142 212 T CB -0.086 68.787 68.868 0.009 0.000 0.874 212 T HN 0.392 nan 8.240 nan 0.000 0.452 213 T N -0.669 113.892 114.554 0.011 0.000 3.014 213 T HA 0.382 4.733 4.350 0.002 0.000 0.250 213 T C 0.244 174.952 174.700 0.014 0.000 1.060 213 T CA -0.307 61.800 62.100 0.013 0.000 1.040 213 T CB -0.068 68.808 68.868 0.013 0.000 0.971 213 T HN 0.156 nan 8.240 nan 0.000 0.497 214 L N 1.790 123.020 121.223 0.013 0.000 2.346 214 L HA 0.718 5.059 4.340 0.002 0.000 0.276 214 L C -1.214 175.663 176.870 0.013 0.000 1.006 214 L CA -0.213 54.635 54.840 0.014 0.000 0.817 214 L CB 2.306 44.373 42.059 0.013 0.000 1.272 214 L HN -0.037 nan 8.230 nan 0.000 0.421 215 T N 3.576 118.139 114.554 0.014 0.000 2.807 215 T HA 0.474 4.825 4.350 0.002 0.000 0.279 215 T C -0.799 173.909 174.700 0.014 0.000 0.993 215 T CA -0.456 61.651 62.100 0.013 0.000 0.970 215 T CB 1.127 70.003 68.868 0.013 0.000 0.950 215 T HN 0.614 nan 8.240 nan 0.000 0.441 216 E N 1.819 122.026 120.200 0.012 0.000 2.179 216 E HA 0.642 4.993 4.350 0.002 0.000 0.275 216 E C -0.279 176.328 176.600 0.012 0.000 0.945 216 E CA -0.800 55.608 56.400 0.013 0.000 0.792 216 E CB 1.639 31.346 29.700 0.011 0.000 1.125 216 E HN 0.487 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.121 4.120 0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556