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 1zlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFXR ILSGPFVQKW DATA SEQUENCE NGKXLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N 0.882 121.408 120.500 0.044 0.000 2.308 2 R HA 0.594 4.935 4.340 0.000 0.000 0.305 2 R C -0.705 175.615 176.300 0.033 0.000 1.053 2 R CA -0.427 55.700 56.100 0.045 0.000 0.957 2 R CB 1.509 31.853 30.300 0.073 0.000 1.022 2 R HN 0.436 nan 8.270 nan 0.000 0.461 3 V N 1.667 121.577 119.914 -0.006 0.000 2.680 3 V HA 0.682 4.802 4.120 0.000 0.000 0.309 3 V C -0.367 175.669 176.094 -0.097 0.000 1.052 3 V CA -0.944 61.328 62.300 -0.048 0.000 0.908 3 V CB 1.933 33.715 31.823 -0.068 0.000 1.001 3 V HN 0.898 nan 8.190 nan 0.000 0.431 4 A N 3.539 126.273 122.820 -0.143 0.000 2.330 4 A HA 0.825 5.145 4.320 0.000 0.000 0.313 4 A C -0.966 176.493 177.584 -0.209 0.000 1.124 4 A CA -0.519 51.398 52.037 -0.200 0.000 0.774 4 A CB 1.517 20.373 19.000 -0.240 0.000 1.198 4 A HN 0.662 nan 8.150 nan 0.000 0.465 5 V N 4.105 123.901 119.914 -0.198 0.000 2.370 5 V HA 0.315 4.436 4.120 0.000 0.000 0.283 5 V C -0.174 175.811 176.094 -0.181 0.000 1.023 5 V CA -0.248 61.946 62.300 -0.177 0.000 0.857 5 V CB 1.094 32.822 31.823 -0.158 0.000 0.985 5 V HN 0.747 nan 8.190 nan 0.000 0.443 6 L N 7.068 128.161 121.223 -0.217 0.000 2.257 6 L HA 0.626 4.966 4.340 0.000 0.000 0.290 6 L C -0.012 176.849 176.870 -0.016 0.000 1.044 6 L CA -0.151 54.508 54.840 -0.301 0.000 0.810 6 L CB 0.865 42.416 42.059 -0.847 0.000 1.193 6 L HN 0.656 nan 8.230 nan 0.000 0.425 7 I N -0.683 119.962 120.570 0.125 0.000 3.264 7 I HA 0.649 4.819 4.170 0.000 0.000 0.309 7 I C 0.157 176.452 176.117 0.296 0.000 1.099 7 I CA -0.609 60.816 61.300 0.209 0.000 0.989 7 I CB 2.314 40.371 38.000 0.096 0.000 1.250 7 I HN 0.393 nan 8.210 nan 0.000 0.478 8 S N -0.079 115.725 115.700 0.174 0.000 2.760 8 S HA 0.476 4.947 4.470 0.000 0.000 0.263 8 S C 0.119 174.751 174.600 0.052 0.000 1.007 8 S CA 0.035 58.294 58.200 0.097 0.000 1.358 8 S CB 0.926 64.132 63.200 0.009 0.000 1.228 8 S HN 1.107 nan 8.310 nan 0.000 0.684 9 G N 1.085 109.921 108.800 0.060 0.000 3.000 9 G HA2 0.349 4.310 3.960 0.000 0.000 0.170 9 G HA3 0.349 4.310 3.960 0.000 0.000 0.170 9 G C 0.485 175.409 174.900 0.040 0.000 1.160 9 G CA 0.412 45.537 45.100 0.041 0.000 0.945 9 G HN 0.023 nan 8.290 nan 0.000 0.593 10 T N 0.540 115.117 114.554 0.038 0.000 2.708 10 T HA 0.255 4.606 4.350 0.000 0.000 0.266 10 T C 1.596 176.317 174.700 0.036 0.000 1.037 10 T CA 2.272 64.392 62.100 0.034 0.000 1.146 10 T CB -0.714 68.176 68.868 0.036 0.000 0.865 10 T HN 2.137 nan 8.240 nan 0.000 0.435 11 G N 1.397 110.229 108.800 0.053 0.000 2.470 11 G HA2 -0.226 3.735 3.960 0.000 0.000 0.286 11 G HA3 -0.226 3.735 3.960 0.000 0.000 0.286 11 G C 0.887 175.811 174.900 0.041 0.000 1.115 11 G CA 0.634 45.766 45.100 0.053 0.000 1.122 11 G HN 0.661 nan 8.290 nan 0.000 0.522 12 S N -0.466 115.283 115.700 0.083 0.000 2.406 12 S HA -0.070 4.400 4.470 0.000 0.000 0.228 12 S C 1.916 176.522 174.600 0.010 0.000 1.020 12 S CA 1.193 59.433 58.200 0.067 0.000 0.965 12 S CB -0.052 63.275 63.200 0.212 0.000 0.798 12 S HN 0.467 nan 8.310 nan 0.000 0.488 13 N N 1.497 120.294 118.700 0.162 0.000 2.309 13 N HA 0.036 4.776 4.740 0.000 0.000 0.182 13 N C 1.618 177.115 175.510 -0.021 0.000 1.018 13 N CA 0.946 54.102 53.050 0.176 0.000 0.876 13 N CB -0.523 38.182 38.487 0.362 0.000 0.972 13 N HN 0.402 nan 8.380 nan 0.000 0.434 14 L N 1.677 122.880 121.223 -0.034 0.000 2.017 14 L HA -0.152 4.188 4.340 0.000 0.000 0.208 14 L C 2.338 179.139 176.870 -0.115 0.000 1.073 14 L CA 1.775 56.559 54.840 -0.093 0.000 0.745 14 L CB -0.808 41.218 42.059 -0.055 0.000 0.894 14 L HN -0.004 nan 8.230 nan 0.000 0.432 15 Q N -0.051 119.684 119.800 -0.109 0.000 2.084 15 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 15 Q C 2.158 178.067 176.000 -0.151 0.000 0.978 15 Q CA 2.174 57.904 55.803 -0.122 0.000 0.844 15 Q CB -0.550 28.113 28.738 -0.124 0.000 0.898 15 Q HN 0.629 nan 8.270 nan 0.000 0.426 16 A N -0.022 122.674 122.820 -0.206 0.000 1.902 16 A HA -0.137 4.183 4.320 0.000 0.000 0.217 16 A C 2.123 179.630 177.584 -0.128 0.000 1.181 16 A CA 1.482 53.411 52.037 -0.180 0.000 0.623 16 A CB -0.771 18.119 19.000 -0.183 0.000 0.818 16 A HN 0.448 nan 8.150 nan 0.000 0.443 17 L N -0.668 120.457 121.223 -0.165 0.000 2.093 17 L HA -0.148 4.192 4.340 0.000 0.000 0.208 17 L C 2.464 179.251 176.870 -0.139 0.000 1.085 17 L CA 1.027 55.750 54.840 -0.195 0.000 0.755 17 L CB -0.481 41.390 42.059 -0.313 0.000 0.904 17 L HN 0.379 nan 8.230 nan 0.000 0.435 18 I N -0.105 120.392 120.570 -0.122 0.000 2.179 18 I HA -0.284 3.886 4.170 0.000 0.000 0.242 18 I C 2.085 178.158 176.117 -0.073 0.000 1.088 18 I CA 1.242 62.487 61.300 -0.092 0.000 1.357 18 I CB -0.378 37.573 38.000 -0.081 0.000 1.051 18 I HN 0.262 nan 8.210 nan 0.000 0.409 19 D N 0.132 120.489 120.400 -0.073 0.000 2.144 19 D HA -0.181 4.460 4.640 0.000 0.000 0.199 19 D C 2.269 178.542 176.300 -0.045 0.000 0.984 19 D CA 1.413 55.380 54.000 -0.055 0.000 0.834 19 D CB -0.276 40.490 40.800 -0.057 0.000 0.955 19 D HN 0.156 nan 8.370 nan 0.000 0.465 20 S N -0.139 115.529 115.700 -0.053 0.000 2.355 20 S HA -0.131 4.339 4.470 0.000 0.000 0.222 20 S C 1.978 176.555 174.600 -0.039 0.000 1.031 20 S CA 2.041 60.217 58.200 -0.040 0.000 0.993 20 S CB -0.431 62.741 63.200 -0.046 0.000 0.859 20 S HN 0.432 nan 8.310 nan 0.000 0.453 21 T N -0.897 113.625 114.554 -0.053 0.000 3.113 21 T HA 0.156 4.507 4.350 0.000 0.000 0.263 21 T C 1.597 176.277 174.700 -0.033 0.000 1.143 21 T CA 0.381 62.454 62.100 -0.045 0.000 1.090 21 T CB -0.307 68.526 68.868 -0.059 0.000 0.922 21 T HN 0.342 nan 8.240 nan 0.000 0.521 22 R N 0.627 121.108 120.500 -0.032 0.000 2.246 22 R HA 0.157 4.498 4.340 0.000 0.000 0.199 22 R C 0.314 176.604 176.300 -0.016 0.000 0.984 22 R CA 0.128 56.214 56.100 -0.023 0.000 1.015 22 R CB 0.178 30.463 30.300 -0.025 0.000 0.930 22 R HN 0.449 nan 8.270 nan 0.000 0.475 23 E N 0.823 121.014 120.200 -0.015 0.000 2.398 23 E HA -0.008 4.342 4.350 0.000 0.000 0.263 23 E C -1.775 174.822 176.600 -0.006 0.000 1.046 23 E CA -1.593 54.802 56.400 -0.008 0.000 0.908 23 E CB 0.468 30.165 29.700 -0.006 0.000 0.963 23 E HN -0.059 nan 8.360 nan 0.000 0.431 24 P HA -0.136 nan 4.420 nan 0.000 0.216 24 P C 0.487 177.788 177.300 0.001 0.000 1.150 24 P CA 1.401 64.501 63.100 -0.000 0.000 0.843 24 P CB 0.223 31.924 31.700 0.001 0.000 0.787 25 N N -1.361 117.341 118.700 0.003 0.000 2.398 25 N HA 0.018 4.759 4.740 0.000 0.000 0.188 25 N C 0.275 175.788 175.510 0.004 0.000 1.122 25 N CA -0.207 52.846 53.050 0.005 0.000 0.866 25 N CB 0.001 38.494 38.487 0.009 0.000 0.970 25 N HN 0.047 nan 8.380 nan 0.000 0.462 26 S N 0.103 115.803 115.700 -0.001 0.000 2.537 26 S HA 0.065 4.535 4.470 0.000 0.000 0.286 26 S C 0.994 175.592 174.600 -0.003 0.000 1.299 26 S CA -0.312 57.885 58.200 -0.005 0.000 1.067 26 S CB 0.734 63.926 63.200 -0.013 0.000 0.864 26 S HN 0.087 nan 8.310 nan 0.000 0.494 27 S N 3.335 119.034 115.700 -0.003 0.000 2.577 27 S HA 0.424 4.894 4.470 0.000 0.000 0.219 27 S C 0.284 174.883 174.600 -0.002 0.000 0.962 27 S CA 0.015 58.215 58.200 0.000 0.000 0.921 27 S CB 0.120 63.322 63.200 0.003 0.000 0.789 27 S HN 0.862 nan 8.310 nan 0.000 0.497 28 A N 2.009 124.823 122.820 -0.010 0.000 2.401 28 A HA 0.748 5.068 4.320 0.000 0.000 0.310 28 A C -0.690 176.882 177.584 -0.020 0.000 1.075 28 A CA -0.889 51.139 52.037 -0.015 0.000 0.746 28 A CB 1.175 20.157 19.000 -0.029 0.000 1.277 28 A HN 0.348 nan 8.150 nan 0.000 0.425 29 Q N 1.304 121.093 119.800 -0.018 0.000 2.323 29 Q HA 0.705 5.046 4.340 0.000 0.000 0.271 29 Q C -1.651 174.331 176.000 -0.030 0.000 1.048 29 Q CA -0.530 55.262 55.803 -0.019 0.000 0.792 29 Q CB 1.635 30.372 28.738 -0.002 0.000 1.280 29 Q HN 0.574 nan 8.270 nan 0.000 0.441 30 I N 3.278 123.820 120.570 -0.048 0.000 2.301 30 I HA 0.110 4.280 4.170 0.000 0.000 0.292 30 I C -0.002 176.081 176.117 -0.057 0.000 1.046 30 I CA -0.281 60.977 61.300 -0.070 0.000 1.282 30 I CB 0.886 38.830 38.000 -0.094 0.000 1.409 30 I HN 0.778 nan 8.210 nan 0.000 0.484 31 D N 5.314 125.680 120.400 -0.057 0.000 2.380 31 D HA 0.182 4.822 4.640 0.000 0.000 0.212 31 D C 0.089 176.283 176.300 -0.176 0.000 1.021 31 D CA 0.832 54.815 54.000 -0.028 0.000 0.884 31 D CB 1.236 42.087 40.800 0.085 0.000 1.001 31 D HN 0.289 nan 8.370 nan 0.000 0.506 32 I N 0.567 120.960 120.570 -0.295 0.000 2.656 32 I HA 0.217 4.387 4.170 0.000 0.000 0.292 32 I C -1.729 174.201 176.117 -0.312 0.000 1.144 32 I CA -0.918 60.091 61.300 -0.485 0.000 1.038 32 I CB 2.408 39.856 38.000 -0.920 0.000 1.244 32 I HN -0.390 nan 8.210 nan 0.000 0.420 33 V N 8.369 128.128 119.914 -0.258 0.000 2.350 33 V HA 0.494 4.615 4.120 0.000 0.000 0.285 33 V C -0.107 175.891 176.094 -0.160 0.000 1.014 33 V CA -0.411 61.782 62.300 -0.178 0.000 0.831 33 V CB 1.319 33.070 31.823 -0.120 0.000 1.000 33 V HN 0.503 nan 8.190 nan 0.000 0.433 34 I N 4.002 124.475 120.570 -0.161 0.000 2.321 34 I HA 0.405 4.575 4.170 0.000 0.000 0.291 34 I C 0.366 176.467 176.117 -0.025 0.000 0.998 34 I CA 0.107 61.335 61.300 -0.120 0.000 1.227 34 I CB 1.760 39.648 38.000 -0.187 0.000 1.368 34 I HN 0.572 nan 8.210 nan 0.000 0.466 35 S N 4.079 119.807 115.700 0.046 0.000 2.549 35 S HA 0.271 4.741 4.470 0.000 0.000 0.297 35 S C 0.654 175.393 174.600 0.232 0.000 1.115 35 S CA -0.551 57.730 58.200 0.134 0.000 1.059 35 S CB 1.468 64.717 63.200 0.082 0.000 1.046 35 S HN 0.673 nan 8.310 nan 0.000 0.506 36 N N 2.555 121.441 118.700 0.309 0.000 2.173 36 N HA 0.060 4.800 4.740 0.000 0.000 0.184 36 N C -0.037 175.574 175.510 0.169 0.000 1.025 36 N CA 1.289 54.516 53.050 0.296 0.000 0.852 36 N CB 0.058 38.583 38.487 0.063 0.000 0.998 36 N HN 0.410 nan 8.380 nan 0.000 0.427 37 K N -0.383 120.077 120.400 0.101 0.000 2.106 37 K HA 0.436 4.756 4.320 0.000 0.000 0.246 37 K C -0.191 176.449 176.600 0.068 0.000 0.987 37 K CA -0.340 55.987 56.287 0.067 0.000 0.904 37 K CB 1.309 33.828 32.500 0.033 0.000 1.071 37 K HN 0.109 nan 8.250 nan 0.000 0.453 38 A N 0.072 122.925 122.820 0.054 0.000 2.348 38 A HA 0.294 4.614 4.320 0.000 0.000 0.224 38 A C 1.214 178.817 177.584 0.032 0.000 1.227 38 A CA 0.824 52.889 52.037 0.045 0.000 0.885 38 A CB -0.115 18.912 19.000 0.045 0.000 0.933 38 A HN 0.633 nan 8.150 nan 0.000 0.506 39 A N -0.068 122.769 122.820 0.029 0.000 1.969 39 A HA 0.427 4.747 4.320 0.000 0.000 0.205 39 A C 1.166 178.762 177.584 0.020 0.000 1.364 39 A CA 0.693 52.743 52.037 0.021 0.000 0.756 39 A CB -1.221 17.788 19.000 0.017 0.000 0.988 39 A HN 1.255 nan 8.150 nan 0.000 0.490 40 V N -1.317 118.610 119.914 0.023 0.000 2.970 40 V HA 0.075 4.195 4.120 0.000 0.000 0.277 40 V C 1.054 177.160 176.094 0.020 0.000 1.486 40 V CA 0.300 62.614 62.300 0.023 0.000 1.480 40 V CB -0.581 31.261 31.823 0.032 0.000 0.866 40 V HN 0.985 nan 8.190 nan 0.000 0.512 41 A N 3.405 126.235 122.820 0.017 0.000 2.255 41 A HA 0.326 4.646 4.320 0.000 0.000 0.206 41 A C 2.072 179.661 177.584 0.010 0.000 1.193 41 A CA 0.949 52.993 52.037 0.012 0.000 0.794 41 A CB -0.871 18.135 19.000 0.010 0.000 0.794 41 A HN 1.597 nan 8.150 nan 0.000 0.481 42 G N 0.226 109.035 108.800 0.015 0.000 2.408 42 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 42 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 42 G C 1.406 176.305 174.900 -0.002 0.000 1.150 42 G CA 0.938 46.044 45.100 0.010 0.000 0.776 42 G HN 0.473 nan 8.290 nan 0.000 0.542 43 L N 0.408 121.633 121.223 0.003 0.000 2.131 43 L HA -0.073 4.267 4.340 0.000 0.000 0.210 43 L C 2.514 179.379 176.870 -0.008 0.000 1.092 43 L CA 1.240 56.078 54.840 -0.005 0.000 0.759 43 L CB -0.327 41.734 42.059 0.004 0.000 0.903 43 L HN 0.193 nan 8.230 nan 0.000 0.435 44 D N 0.712 121.110 120.400 -0.004 0.000 2.097 44 D HA -0.189 4.452 4.640 0.000 0.000 0.197 44 D C 2.092 178.385 176.300 -0.012 0.000 0.984 44 D CA 1.297 55.294 54.000 -0.006 0.000 0.826 44 D CB 0.192 40.991 40.800 -0.002 0.000 0.973 44 D HN 0.222 nan 8.370 nan 0.000 0.460 45 K N 0.264 120.655 120.400 -0.015 0.000 2.103 45 K HA -0.119 4.201 4.320 0.000 0.000 0.207 45 K C 2.165 178.747 176.600 -0.029 0.000 1.048 45 K CA 1.095 57.368 56.287 -0.023 0.000 0.930 45 K CB -0.083 32.400 32.500 -0.027 0.000 0.716 45 K HN 0.084 nan 8.250 nan 0.000 0.444 46 A N 1.602 124.403 122.820 -0.032 0.000 1.877 46 A HA -0.228 4.092 4.320 0.000 0.000 0.216 46 A C 1.887 179.453 177.584 -0.031 0.000 1.186 46 A CA 1.606 53.619 52.037 -0.040 0.000 0.620 46 A CB -0.431 18.541 19.000 -0.047 0.000 0.822 46 A HN 0.313 nan 8.150 nan 0.000 0.443 47 E N -0.475 119.712 120.200 -0.022 0.000 2.058 47 E HA -0.214 4.137 4.350 0.000 0.000 0.194 47 E C 2.277 178.870 176.600 -0.013 0.000 0.997 47 E CA 1.199 57.591 56.400 -0.014 0.000 0.801 47 E CB -0.242 29.453 29.700 -0.008 0.000 0.746 47 E HN 0.505 nan 8.360 nan 0.000 0.450 48 R N 0.194 120.686 120.500 -0.014 0.000 2.159 48 R HA -0.091 4.250 4.340 0.000 0.000 0.237 48 R C 2.050 178.340 176.300 -0.016 0.000 1.131 48 R CA 1.057 57.148 56.100 -0.014 0.000 0.982 48 R CB -0.144 30.147 30.300 -0.015 0.000 0.868 48 R HN 0.096 nan 8.270 nan 0.000 0.453 49 A N -0.154 122.653 122.820 -0.021 0.000 2.218 49 A HA 0.218 4.538 4.320 0.000 0.000 0.209 49 A C 1.264 178.837 177.584 -0.018 0.000 1.168 49 A CA 0.668 52.691 52.037 -0.024 0.000 0.804 49 A CB 0.145 19.125 19.000 -0.034 0.000 0.834 49 A HN 0.406 nan 8.150 nan 0.000 0.482 50 G N -0.461 108.331 108.800 -0.014 0.000 2.182 50 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 50 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 50 G C -0.077 174.820 174.900 -0.006 0.000 1.042 50 G CA 0.343 45.439 45.100 -0.006 0.000 0.775 50 G HN 0.484 nan 8.290 nan 0.000 0.501 51 I N 0.604 121.163 120.570 -0.019 0.000 2.359 51 I HA 0.295 4.465 4.170 0.000 0.000 0.294 51 I C -1.939 174.156 176.117 -0.037 0.000 0.987 51 I CA -2.578 58.704 61.300 -0.031 0.000 1.225 51 I CB 1.757 39.723 38.000 -0.057 0.000 1.366 51 I HN -0.156 nan 8.210 nan 0.000 0.466 52 P HA -0.002 nan 4.420 nan 0.000 0.262 52 P C -0.484 176.755 177.300 -0.103 0.000 1.182 52 P CA 0.180 63.262 63.100 -0.030 0.000 0.761 52 P CB 0.326 32.042 31.700 0.028 0.000 0.795 53 T N 1.463 115.982 114.554 -0.058 0.000 2.940 53 T HA 0.793 5.143 4.350 0.000 0.000 0.288 53 T C -0.483 174.188 174.700 -0.049 0.000 1.033 53 T CA -1.022 61.039 62.100 -0.065 0.000 1.033 53 T CB 1.872 70.721 68.868 -0.032 0.000 1.079 53 T HN 0.359 nan 8.240 nan 0.000 0.496 54 R N 0.872 121.340 120.500 -0.053 0.000 2.647 54 R HA 0.515 4.855 4.340 0.000 0.000 0.260 54 R C -0.821 175.470 176.300 -0.014 0.000 1.154 54 R CA -0.640 55.444 56.100 -0.026 0.000 1.029 54 R CB 1.680 31.958 30.300 -0.036 0.000 1.262 54 R HN 0.851 nan 8.270 nan 0.000 0.437 55 V N 1.992 121.914 119.914 0.014 0.000 3.463 55 V HA 0.642 4.762 4.120 0.000 0.000 0.302 55 V C 0.317 176.435 176.094 0.038 0.000 1.097 55 V CA -0.468 61.856 62.300 0.040 0.000 1.003 55 V CB 1.216 33.072 31.823 0.055 0.000 1.229 55 V HN 0.694 nan 8.190 nan 0.000 0.444 56 I N -1.228 119.393 120.570 0.085 0.000 3.401 56 I HA 0.461 4.632 4.170 0.000 0.000 0.283 56 I C -0.158 176.056 176.117 0.162 0.000 0.784 56 I CA 0.227 61.576 61.300 0.080 0.000 2.690 56 I CB -0.536 37.465 38.000 0.003 0.000 1.558 56 I HN 0.933 nan 8.210 nan 0.000 0.502 57 N N 0.751 119.635 118.700 0.307 0.000 4.213 57 N HA -0.121 4.619 4.740 0.000 0.000 0.305 57 N C 0.119 175.814 175.510 0.308 0.000 2.217 57 N CA 0.218 53.428 53.050 0.267 0.000 2.753 57 N CB -0.618 37.962 38.487 0.155 0.000 0.355 57 N HN 0.400 nan 8.380 nan 0.000 0.547 58 H N 2.437 121.605 119.070 0.163 0.000 2.389 58 H HA 0.152 4.708 4.556 0.000 0.000 0.299 58 H C 1.381 176.754 175.328 0.075 0.000 1.081 58 H CA 1.804 57.904 56.048 0.087 0.000 1.345 58 H CB 0.391 30.066 29.762 -0.145 0.000 1.393 58 H HN 0.449 nan 8.280 nan 0.000 0.520 59 K N 0.117 120.613 120.400 0.160 0.000 2.442 59 K HA -0.098 4.222 4.320 0.000 0.000 0.199 59 K C 1.568 178.233 176.600 0.107 0.000 1.044 59 K CA 0.560 56.908 56.287 0.102 0.000 0.941 59 K CB 0.046 32.592 32.500 0.077 0.000 0.759 59 K HN 0.365 nan 8.250 nan 0.000 0.472 60 L N -0.693 120.608 121.223 0.131 0.000 2.395 60 L HA -0.023 4.317 4.340 0.000 0.000 0.218 60 L C 0.025 177.054 176.870 0.265 0.000 1.130 60 L CA 0.462 55.395 54.840 0.155 0.000 0.826 60 L CB 0.051 42.187 42.059 0.128 0.000 0.941 60 L HN 0.167 nan 8.230 nan 0.000 0.451 61 Y N -1.685 118.624 120.300 0.015 0.000 2.974 61 Y HA 0.059 4.609 4.550 0.000 0.000 0.415 61 Y C -0.080 175.806 175.900 -0.023 0.000 1.094 61 Y CA -1.588 56.514 58.100 0.003 0.000 1.416 61 Y CB 0.250 38.715 38.460 0.008 0.000 1.604 61 Y HN -0.058 nan 8.280 nan 0.000 0.532 62 K N 1.224 121.320 120.400 -0.507 0.000 1.929 62 K HA -0.338 3.982 4.320 0.000 0.000 0.545 62 K C -0.271 176.261 176.600 -0.113 0.000 1.695 62 K CA 1.355 57.495 56.287 -0.245 0.000 1.020 62 K CB -0.434 32.126 32.500 0.099 0.000 1.614 62 K HN 0.849 nan 8.250 nan 0.000 0.730 63 N N -0.044 118.640 118.700 -0.026 0.000 2.292 63 N HA 0.043 4.784 4.740 0.000 0.000 0.278 63 N C 1.193 176.762 175.510 0.098 0.000 1.289 63 N CA 0.877 53.950 53.050 0.038 0.000 0.934 63 N CB 0.356 38.871 38.487 0.045 0.000 1.069 63 N HN 0.455 nan 8.380 nan 0.000 0.513 64 R N -0.670 119.918 120.500 0.147 0.000 2.057 64 R HA 0.006 4.346 4.340 0.000 0.000 0.229 64 R C 1.651 178.072 176.300 0.201 0.000 1.136 64 R CA 1.268 57.491 56.100 0.205 0.000 0.952 64 R CB -0.690 29.699 30.300 0.149 0.000 0.848 64 R HN 0.422 nan 8.270 nan 0.000 0.430 65 V N 2.273 122.280 119.914 0.155 0.000 2.794 65 V HA -0.226 3.894 4.120 0.000 0.000 0.260 65 V C 2.412 178.601 176.094 0.159 0.000 1.103 65 V CA 2.068 64.463 62.300 0.159 0.000 1.125 65 V CB -0.635 31.264 31.823 0.126 0.000 0.702 65 V HN 0.491 nan 8.190 nan 0.000 0.494 66 E N 0.341 120.626 120.200 0.143 0.000 2.042 66 E HA -0.176 4.174 4.350 0.000 0.000 0.189 66 E C 2.142 178.813 176.600 0.119 0.000 0.974 66 E CA 1.091 57.564 56.400 0.123 0.000 0.806 66 E CB -0.309 29.460 29.700 0.114 0.000 0.769 66 E HN 0.493 nan 8.360 nan 0.000 0.451 67 F N 2.649 122.572 119.950 -0.044 0.000 2.115 67 F HA -0.250 4.277 4.527 0.000 0.000 0.300 67 F C 1.722 177.534 175.800 0.020 0.000 1.092 67 F CA 2.334 60.291 58.000 -0.072 0.000 1.245 67 F CB -0.131 38.757 39.000 -0.186 0.000 0.995 67 F HN 0.029 nan 8.300 nan 0.000 0.481 68 D N -0.359 120.133 120.400 0.152 0.000 2.144 68 D HA -0.133 4.507 4.640 0.000 0.000 0.200 68 D C 2.454 178.819 176.300 0.108 0.000 0.978 68 D CA 1.519 55.529 54.000 0.017 0.000 0.833 68 D CB -0.424 40.438 40.800 0.103 0.000 0.961 68 D HN 0.295 nan 8.370 nan 0.000 0.470 69 S N 0.594 116.379 115.700 0.141 0.000 2.402 69 S HA -0.086 4.384 4.470 0.000 0.000 0.229 69 S C 2.082 176.720 174.600 0.063 0.000 1.021 69 S CA 0.884 59.171 58.200 0.145 0.000 0.974 69 S CB -0.052 63.219 63.200 0.119 0.000 0.800 69 S HN 0.353 nan 8.310 nan 0.000 0.484 70 A N 1.210 124.007 122.820 -0.038 0.000 1.969 70 A HA 0.038 4.358 4.320 0.000 0.000 0.218 70 A C 2.000 179.519 177.584 -0.107 0.000 1.169 70 A CA 0.913 52.898 52.037 -0.088 0.000 0.635 70 A CB -0.499 18.399 19.000 -0.169 0.000 0.810 70 A HN 0.490 nan 8.150 nan 0.000 0.445 71 I N -0.776 119.694 120.570 -0.167 0.000 2.277 71 I HA -0.170 4.000 4.170 0.000 0.000 0.243 71 I C 2.215 178.375 176.117 0.072 0.000 1.094 71 I CA 1.641 62.864 61.300 -0.129 0.000 1.393 71 I CB -0.412 37.435 38.000 -0.255 0.000 1.078 71 I HN 0.334 nan 8.210 nan 0.000 0.417 72 D N 1.041 121.586 120.400 0.242 0.000 2.190 72 D HA -0.242 4.399 4.640 0.000 0.000 0.200 72 D C 2.027 178.454 176.300 0.213 0.000 0.992 72 D CA 1.043 55.248 54.000 0.341 0.000 0.854 72 D CB 0.073 41.105 40.800 0.387 0.000 0.936 72 D HN 0.145 nan 8.370 nan 0.000 0.462 73 L N -0.371 120.933 121.223 0.135 0.000 2.093 73 L HA -0.057 4.284 4.340 0.000 0.000 0.208 73 L C 2.096 179.042 176.870 0.126 0.000 1.085 73 L CA 1.197 56.100 54.840 0.105 0.000 0.755 73 L CB -0.305 41.793 42.059 0.065 0.000 0.904 73 L HN 0.015 nan 8.230 nan 0.000 0.435 74 V N -0.850 119.136 119.914 0.120 0.000 2.515 74 V HA -0.217 3.904 4.120 0.000 0.000 0.250 74 V C 2.441 178.683 176.094 0.247 0.000 1.058 74 V CA 1.061 63.468 62.300 0.179 0.000 1.064 74 V CB -0.571 31.293 31.823 0.068 0.000 0.675 74 V HN 0.316 nan 8.190 nan 0.000 0.461 75 L N -0.177 121.152 121.223 0.176 0.000 2.093 75 L HA -0.069 4.271 4.340 0.000 0.000 0.208 75 L C 2.525 179.563 176.870 0.280 0.000 1.085 75 L CA 1.678 56.642 54.840 0.206 0.000 0.755 75 L CB -0.923 41.272 42.059 0.228 0.000 0.904 75 L HN 0.313 nan 8.230 nan 0.000 0.435 76 E N -0.693 119.646 120.200 0.232 0.000 2.107 76 E HA -0.211 4.139 4.350 0.000 0.000 0.191 76 E C 2.023 178.695 176.600 0.121 0.000 0.982 76 E CA 0.645 57.140 56.400 0.158 0.000 0.809 76 E CB -0.066 29.696 29.700 0.103 0.000 0.756 76 E HN 0.549 nan 8.360 nan 0.000 0.459 77 E N -0.265 120.015 120.200 0.134 0.000 2.160 77 E HA -0.164 4.186 4.350 0.000 0.000 0.195 77 E C 0.784 177.313 176.600 -0.119 0.000 0.991 77 E CA 0.823 57.228 56.400 0.009 0.000 0.810 77 E CB 0.009 29.732 29.700 0.037 0.000 0.742 77 E HN 0.149 nan 8.360 nan 0.000 0.466 78 F N 0.183 120.149 119.950 0.028 0.000 2.641 78 F HA 0.222 4.750 4.527 0.000 0.000 0.302 78 F C 0.499 176.320 175.800 0.035 0.000 1.098 78 F CA 0.007 58.020 58.000 0.022 0.000 1.318 78 F CB 0.537 39.543 39.000 0.010 0.000 1.035 78 F HN -0.243 nan 8.300 nan 0.000 0.551 79 S N 1.518 117.322 115.700 0.173 0.000 3.608 79 S HA -0.164 4.306 4.470 0.000 0.000 0.382 79 S C 0.112 174.812 174.600 0.166 0.000 0.945 79 S CA -0.137 58.141 58.200 0.131 0.000 1.256 79 S CB -1.778 61.465 63.200 0.071 0.000 0.913 79 S HN 0.110 nan 8.310 nan 0.000 0.518 80 I N 1.981 122.691 120.570 0.233 0.000 2.496 80 I HA 0.164 4.334 4.170 0.000 0.000 0.285 80 I C 1.449 177.762 176.117 0.327 0.000 1.080 80 I CA -0.117 61.324 61.300 0.235 0.000 1.404 80 I CB 0.709 38.813 38.000 0.173 0.000 1.403 80 I HN 0.257 nan 8.210 nan 0.000 0.539 81 D N 5.421 125.959 120.400 0.229 0.000 2.323 81 D HA 0.247 4.887 4.640 0.000 0.000 0.218 81 D C 0.521 177.008 176.300 0.311 0.000 0.973 81 D CA 1.044 55.182 54.000 0.231 0.000 0.890 81 D CB 1.164 42.035 40.800 0.118 0.000 1.011 81 D HN 0.349 nan 8.370 nan 0.000 0.499 82 I N 1.014 121.700 120.570 0.195 0.000 2.647 82 I HA 0.229 4.400 4.170 0.000 0.000 0.295 82 I C -0.834 175.264 176.117 -0.032 0.000 1.078 82 I CA -0.887 60.494 61.300 0.135 0.000 1.048 82 I CB 3.248 41.304 38.000 0.093 0.000 1.239 82 I HN -0.388 nan 8.210 nan 0.000 0.421 83 V N 4.261 124.122 119.914 -0.088 0.000 2.459 83 V HA 0.360 4.481 4.120 0.000 0.000 0.295 83 V C -0.640 175.409 176.094 -0.075 0.000 1.029 83 V CA -0.500 61.672 62.300 -0.214 0.000 0.874 83 V CB 1.676 33.243 31.823 -0.426 0.000 0.985 83 V HN 0.787 nan 8.190 nan 0.000 0.438 84 C N 6.281 125.528 119.300 -0.088 0.000 2.301 84 C HA 0.510 4.970 4.460 0.000 0.000 0.323 84 C C -0.106 174.913 174.990 0.049 0.000 1.265 84 C CA -0.777 58.251 59.018 0.018 0.000 1.503 84 C CB 0.570 28.230 27.740 -0.134 0.000 2.195 84 C HN 0.621 nan 8.230 nan 0.000 0.477 85 L N 3.929 125.246 121.223 0.157 0.000 2.363 85 L HA 0.374 4.714 4.340 0.000 0.000 0.286 85 L C 0.844 177.888 176.870 0.290 0.000 1.106 85 L CA 0.326 55.254 54.840 0.146 0.000 0.859 85 L CB 0.273 42.412 42.059 0.132 0.000 1.223 85 L HN 0.814 nan 8.230 nan 0.000 0.446 86 A N 3.176 126.141 122.820 0.243 0.000 3.056 86 A HA 0.597 4.917 4.320 0.000 0.000 0.328 86 A C 1.040 178.754 177.584 0.218 0.000 1.233 86 A CA 0.115 52.330 52.037 0.297 0.000 0.965 86 A CB -0.409 18.689 19.000 0.164 0.000 1.123 86 A HN 1.003 nan 8.150 nan 0.000 0.502 87 G N 0.039 108.964 108.800 0.209 0.000 2.204 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 87 G C -0.096 174.918 174.900 0.190 0.000 1.062 87 G CA 0.220 45.416 45.100 0.161 0.000 0.798 87 G HN 0.860 nan 8.290 nan 0.000 0.496 91 I N 5.040 125.529 120.570 -0.135 0.000 2.815 91 I HA 0.017 4.187 4.170 0.000 0.000 0.291 91 I C -0.511 175.631 176.117 0.042 0.000 1.209 91 I CA -0.015 61.276 61.300 -0.015 0.000 1.431 91 I CB 0.371 38.357 38.000 -0.023 0.000 1.351 91 I HN 0.491 nan 8.210 nan 0.000 0.585 92 L N 6.467 127.748 121.223 0.098 0.000 2.360 92 L HA 0.349 4.690 4.340 0.000 0.000 0.271 92 L C 0.531 177.481 176.870 0.133 0.000 1.057 92 L CA -0.264 54.634 54.840 0.097 0.000 0.803 92 L CB 1.282 43.378 42.059 0.061 0.000 1.207 92 L HN 0.742 nan 8.230 nan 0.000 0.445 93 S N -0.145 115.654 115.700 0.164 0.000 2.593 93 S HA 0.255 4.725 4.470 0.000 0.000 0.269 93 S C 1.299 176.025 174.600 0.209 0.000 1.334 93 S CA -0.101 58.205 58.200 0.176 0.000 1.015 93 S CB 1.121 64.433 63.200 0.188 0.000 0.912 93 S HN 0.810 nan 8.310 nan 0.000 0.541 94 G N 1.689 110.583 108.800 0.156 0.000 2.469 94 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 94 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 94 G C -0.413 174.583 174.900 0.159 0.000 1.136 94 G CA 0.799 45.984 45.100 0.142 0.000 0.759 94 G HN 0.720 nan 8.290 nan 0.000 0.562 95 P HA -0.070 nan 4.420 nan 0.000 0.217 95 P C 1.696 179.117 177.300 0.201 0.000 1.154 95 P CA 0.547 63.737 63.100 0.150 0.000 0.841 95 P CB -0.127 31.655 31.700 0.138 0.000 0.788 96 F N 1.562 121.603 119.950 0.151 0.000 2.102 96 F HA -0.167 4.361 4.527 0.001 0.000 0.298 96 F C 2.088 178.046 175.800 0.264 0.000 1.105 96 F CA 1.401 59.539 58.000 0.230 0.000 1.239 96 F CB -0.933 38.202 39.000 0.226 0.000 0.991 96 F HN -0.339 nan 8.300 nan 0.000 0.474 97 V N -0.010 120.191 119.914 0.479 0.000 2.720 97 V HA -0.278 3.842 4.120 0.000 0.000 0.256 97 V C 2.163 178.368 176.094 0.185 0.000 1.082 97 V CA 1.900 64.408 62.300 0.347 0.000 1.101 97 V CB -0.726 31.261 31.823 0.273 0.000 0.693 97 V HN 0.364 nan 8.190 nan 0.000 0.479 98 Q N 0.454 120.330 119.800 0.125 0.000 2.062 98 Q HA -0.114 4.227 4.340 0.000 0.000 0.196 98 Q C 2.311 178.284 176.000 -0.044 0.000 0.967 98 Q CA 1.659 57.486 55.803 0.040 0.000 0.832 98 Q CB -0.280 28.479 28.738 0.034 0.000 0.899 98 Q HN 0.553 nan 8.270 nan 0.000 0.442 99 K N -0.952 119.384 120.400 -0.106 0.000 2.032 99 K HA -0.157 4.163 4.320 0.000 0.000 0.209 99 K C 0.262 176.581 176.600 -0.468 0.000 1.048 99 K CA 1.376 57.470 56.287 -0.322 0.000 0.927 99 K CB -0.141 32.100 32.500 -0.431 0.000 0.712 99 K HN 0.261 nan 8.250 nan 0.000 0.441 100 W N 2.136 123.286 121.300 -0.250 0.000 3.121 100 W HA 0.222 4.883 4.660 0.001 0.000 0.441 100 W C -0.153 176.315 176.519 -0.086 0.000 0.878 100 W CA -0.700 56.532 57.345 -0.187 0.000 2.101 100 W CB -0.383 28.929 29.460 -0.248 0.000 1.067 100 W HN 0.088 nan 8.180 nan 0.000 0.834 101 N N 0.952 119.669 118.700 0.030 0.000 2.468 101 N HA 0.172 4.912 4.740 0.000 0.000 0.265 101 N C 1.310 176.760 175.510 -0.100 0.000 1.199 101 N CA 1.208 54.254 53.050 -0.007 0.000 0.928 101 N CB 0.590 39.048 38.487 -0.047 0.000 1.059 101 N HN 0.426 nan 8.380 nan 0.000 0.467 102 G N 1.973 110.644 108.800 -0.214 0.000 2.153 102 G HA2 -0.229 3.732 3.960 0.000 0.000 0.252 102 G HA3 -0.229 3.732 3.960 0.000 0.000 0.252 102 G C -0.241 174.502 174.900 -0.260 0.000 0.994 102 G CA 0.373 45.096 45.100 -0.629 0.000 0.698 102 G HN 0.581 nan 8.290 nan 0.000 0.521 106 N N 1.207 119.710 118.700 -0.328 0.000 2.242 106 N HA 0.640 5.380 4.740 0.000 0.000 0.292 106 N C -1.996 173.138 175.510 -0.627 0.000 1.125 106 N CA -0.532 52.287 53.050 -0.384 0.000 0.783 106 N CB 3.194 41.477 38.487 -0.340 0.000 1.558 106 N HN 0.607 nan 8.380 nan 0.000 0.472 107 I N 2.133 122.351 120.570 -0.588 0.000 2.354 107 I HA 0.329 4.499 4.170 0.000 0.000 0.292 107 I C -1.095 174.959 176.117 -0.104 0.000 0.989 107 I CA -0.253 60.728 61.300 -0.532 0.000 1.188 107 I CB 0.752 38.277 38.000 -0.791 0.000 1.342 107 I HN 0.606 nan 8.210 nan 0.000 0.457 108 H N 8.330 127.348 119.070 -0.087 0.000 2.529 108 H HA 0.568 5.125 4.556 0.000 0.000 0.348 108 H C -2.430 172.876 175.328 -0.037 0.000 1.079 108 H CA -2.296 53.745 56.048 -0.011 0.000 1.198 108 H CB 2.071 31.880 29.762 0.078 0.000 1.521 108 H HN 0.347 nan 8.280 nan 0.000 0.514 109 P HA 0.068 nan 4.420 nan 0.000 0.237 109 P C -1.095 175.992 177.300 -0.355 0.000 1.723 109 P CA 0.152 63.014 63.100 -0.396 0.000 0.882 109 P CB -0.369 31.043 31.700 -0.479 0.000 1.810 110 S N -0.442 115.163 115.700 -0.159 0.000 2.587 110 S HA 0.360 4.830 4.470 0.000 0.000 0.269 110 S C -0.741 173.928 174.600 0.116 0.000 1.154 110 S CA -0.939 57.297 58.200 0.060 0.000 0.824 110 S CB 0.756 64.072 63.200 0.194 0.000 1.118 110 S HN -0.016 nan 8.310 nan 0.000 0.462 111 L N 3.129 124.416 121.223 0.107 0.000 2.395 111 L HA 0.253 4.593 4.340 0.000 0.000 0.268 111 L C 1.742 178.630 176.870 0.029 0.000 1.223 111 L CA -0.384 54.490 54.840 0.057 0.000 1.093 111 L CB -0.432 41.648 42.059 0.035 0.000 1.349 111 L HN 0.776 nan 8.230 nan 0.000 0.427 112 L N 3.313 124.575 121.223 0.065 0.000 2.223 112 L HA -0.301 4.040 4.340 0.000 0.000 0.230 112 L C -0.162 176.667 176.870 -0.067 0.000 1.110 112 L CA 2.039 56.891 54.840 0.020 0.000 0.834 112 L CB -1.198 40.835 42.059 -0.044 0.000 0.915 112 L HN 0.560 nan 8.230 nan 0.000 0.450 113 P HA -0.087 nan 4.420 nan 0.000 0.218 113 P C 0.471 177.679 177.300 -0.153 0.000 1.146 113 P CA 1.110 64.147 63.100 -0.106 0.000 0.813 113 P CB -0.008 31.639 31.700 -0.088 0.000 0.778 114 S N -0.805 114.763 115.700 -0.220 0.000 2.654 114 S HA 0.412 4.883 4.470 0.000 0.000 0.283 114 S C 0.012 174.439 174.600 -0.287 0.000 1.180 114 S CA -0.561 57.360 58.200 -0.464 0.000 1.021 114 S CB -0.121 62.548 63.200 -0.886 0.000 1.018 114 S HN 0.149 nan 8.310 nan 0.000 0.532 115 F N -0.575 119.393 119.950 0.030 0.000 2.943 115 F HA -0.229 4.298 4.527 0.001 0.000 0.258 115 F C 0.562 176.439 175.800 0.129 0.000 0.995 115 F CA 0.046 58.078 58.000 0.053 0.000 0.896 115 F CB -1.480 37.539 39.000 0.032 0.000 0.821 115 F HN 0.422 nan 8.300 nan 0.000 0.828 116 K N 0.939 121.438 120.400 0.166 0.000 2.276 116 K HA 0.566 4.886 4.320 0.000 0.000 0.259 116 K C 0.870 177.541 176.600 0.117 0.000 1.001 116 K CA 0.308 56.618 56.287 0.039 0.000 0.927 116 K CB 0.803 33.261 32.500 -0.071 0.000 0.969 116 K HN 0.526 nan 8.250 nan 0.000 0.490 117 G N -0.276 108.579 108.800 0.091 0.000 2.423 117 G HA2 -0.189 3.772 3.960 0.000 0.000 0.684 117 G HA3 -0.189 3.772 3.960 0.000 0.000 0.684 117 G C 0.205 175.208 174.900 0.173 0.000 1.309 117 G CA -0.221 44.946 45.100 0.111 0.000 0.950 117 G HN 0.544 nan 8.290 nan 0.000 0.587 118 S N -0.789 114.958 115.700 0.078 0.000 2.603 118 S HA 0.102 4.572 4.470 0.000 0.000 0.220 118 S C 0.901 175.497 174.600 -0.005 0.000 0.967 118 S CA 1.111 59.336 58.200 0.042 0.000 0.920 118 S CB -0.178 63.029 63.200 0.012 0.000 0.773 118 S HN 1.646 nan 8.310 nan 0.000 0.529 119 N N 0.635 119.327 118.700 -0.013 0.000 2.642 119 N HA 0.441 5.181 4.740 0.000 0.000 0.308 119 N C 0.696 176.145 175.510 -0.102 0.000 1.914 119 N CA 0.106 53.124 53.050 -0.053 0.000 0.893 119 N CB 0.368 38.836 38.487 -0.032 0.000 1.322 119 N HN 0.186 nan 8.380 nan 0.000 0.490 120 A N 0.773 123.488 122.820 -0.175 0.000 1.908 120 A HA -0.227 4.093 4.320 0.000 0.000 0.218 120 A C 1.702 179.089 177.584 -0.328 0.000 1.181 120 A CA 1.322 53.220 52.037 -0.232 0.000 0.627 120 A CB -0.809 17.968 19.000 -0.373 0.000 0.818 120 A HN 0.501 nan 8.150 nan 0.000 0.445 121 H N -0.374 118.591 119.070 -0.176 0.000 2.353 121 H HA -0.079 4.477 4.556 0.000 0.000 0.300 121 H C 2.108 177.307 175.328 -0.216 0.000 1.090 121 H CA 1.804 57.739 56.048 -0.188 0.000 1.327 121 H CB -0.359 29.328 29.762 -0.125 0.000 1.383 121 H HN 0.582 nan 8.280 nan 0.000 0.508 122 E N 0.939 121.104 120.200 -0.060 0.000 2.077 122 E HA -0.142 4.209 4.350 0.000 0.000 0.193 122 E C 2.422 178.914 176.600 -0.180 0.000 0.989 122 E CA 0.978 57.324 56.400 -0.090 0.000 0.800 122 E CB -0.121 29.543 29.700 -0.060 0.000 0.746 122 E HN 0.548 nan 8.360 nan 0.000 0.452 123 Q N -0.001 119.635 119.800 -0.273 0.000 2.050 123 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 123 Q C 2.306 177.836 176.000 -0.783 0.000 0.980 123 Q CA 1.367 56.924 55.803 -0.411 0.000 0.840 123 Q CB -0.282 28.241 28.738 -0.359 0.000 0.898 123 Q HN 0.310 nan 8.270 nan 0.000 0.424 124 A N 1.186 123.340 122.820 -1.110 0.000 1.883 124 A HA -0.192 4.128 4.320 0.000 0.000 0.217 124 A C 2.128 179.511 177.584 -0.335 0.000 1.186 124 A CA 1.330 52.792 52.037 -0.959 0.000 0.624 124 A CB -0.815 17.886 19.000 -0.498 0.000 0.822 124 A HN 0.284 nan 8.150 nan 0.000 0.444 125 L N -0.949 120.141 121.223 -0.223 0.000 2.046 125 L HA -0.203 4.137 4.340 0.000 0.000 0.208 125 L C 2.703 179.520 176.870 -0.088 0.000 1.077 125 L CA 1.852 56.625 54.840 -0.112 0.000 0.747 125 L CB -0.515 41.492 42.059 -0.086 0.000 0.896 125 L HN 0.628 nan 8.230 nan 0.000 0.432 126 E N -0.260 119.875 120.200 -0.108 0.000 2.110 126 E HA -0.203 4.147 4.350 0.000 0.000 0.193 126 E C 1.834 178.418 176.600 -0.027 0.000 0.988 126 E CA 1.677 58.041 56.400 -0.061 0.000 0.804 126 E CB 0.117 29.780 29.700 -0.061 0.000 0.745 126 E HN 0.393 nan 8.360 nan 0.000 0.458 127 T N -0.829 113.709 114.554 -0.027 0.000 3.023 127 T HA 0.069 4.419 4.350 0.000 0.000 0.266 127 T C 1.196 175.936 174.700 0.068 0.000 1.093 127 T CA 0.890 63.033 62.100 0.072 0.000 1.129 127 T CB 0.034 69.046 68.868 0.241 0.000 0.899 127 T HN 0.476 nan 8.240 nan 0.000 0.491 128 G N 1.766 110.585 108.800 0.032 0.000 2.137 128 G HA2 -0.231 3.730 3.960 0.000 0.000 0.237 128 G HA3 -0.231 3.730 3.960 0.000 0.000 0.237 128 G C 0.298 175.231 174.900 0.055 0.000 1.002 128 G CA 0.056 45.176 45.100 0.032 0.000 0.702 128 G HN 0.890 nan 8.290 nan 0.000 0.515 129 V N -1.497 118.473 119.914 0.093 0.000 2.963 129 V HA 0.732 4.852 4.120 0.000 0.000 0.306 129 V C 1.435 177.569 176.094 0.067 0.000 1.077 129 V CA 1.131 63.496 62.300 0.110 0.000 1.124 129 V CB 1.235 33.179 31.823 0.203 0.000 0.987 129 V HN 1.029 nan 8.190 nan 0.000 0.487 130 T N -0.371 114.217 114.554 0.055 0.000 3.040 130 T HA 0.327 4.677 4.350 0.000 0.000 0.250 130 T C 0.288 175.012 174.700 0.039 0.000 1.058 130 T CA 0.145 62.267 62.100 0.036 0.000 0.988 130 T CB 0.102 68.985 68.868 0.025 0.000 0.993 130 T HN 0.639 nan 8.240 nan 0.000 0.519 131 V N 1.153 121.101 119.914 0.057 0.000 2.577 131 V HA 0.678 4.799 4.120 0.000 0.000 0.303 131 V C -0.055 176.095 176.094 0.093 0.000 1.042 131 V CA -0.553 61.781 62.300 0.058 0.000 0.872 131 V CB 1.691 33.541 31.823 0.044 0.000 0.998 131 V HN 0.470 nan 8.190 nan 0.000 0.423 132 T N 2.539 117.148 114.554 0.093 0.000 2.551 132 T HA 0.967 5.317 4.350 0.000 0.000 0.249 132 T C -0.003 174.753 174.700 0.094 0.000 0.851 132 T CA 0.274 62.454 62.100 0.133 0.000 1.149 132 T CB 1.721 70.684 68.868 0.159 0.000 1.456 132 T HN 1.382 nan 8.240 nan 0.000 0.514 133 G N -0.505 108.353 108.800 0.097 0.000 2.367 133 G HA2 0.414 4.374 3.960 0.000 0.000 0.272 133 G HA3 0.414 4.374 3.960 0.000 0.000 0.272 133 G C -0.930 174.001 174.900 0.052 0.000 1.271 133 G CA 0.072 45.212 45.100 0.065 0.000 0.893 133 G HN 1.616 nan 8.290 nan 0.000 0.485 134 C N -1.921 117.399 119.300 0.034 0.000 3.171 134 C HA 0.990 5.450 4.460 0.000 0.000 0.308 134 C C -0.235 174.773 174.990 0.030 0.000 1.334 134 C CA -0.559 58.467 59.018 0.012 0.000 1.473 134 C CB 1.219 28.952 27.740 -0.012 0.000 1.866 134 C HN 1.119 nan 8.230 nan 0.000 0.465 135 T N 1.172 115.753 114.554 0.044 0.000 2.952 135 T HA 0.605 4.955 4.350 0.000 0.000 0.305 135 T C -0.908 173.811 174.700 0.032 0.000 1.064 135 T CA -0.358 61.783 62.100 0.068 0.000 1.008 135 T CB 1.658 70.602 68.868 0.126 0.000 1.078 135 T HN 0.767 nan 8.240 nan 0.000 0.459 136 V N 4.497 124.392 119.914 -0.032 0.000 2.398 136 V HA 0.651 4.771 4.120 0.000 0.000 0.286 136 V C -0.402 175.639 176.094 -0.088 0.000 1.026 136 V CA -0.675 61.516 62.300 -0.182 0.000 0.868 136 V CB 0.813 32.516 31.823 -0.200 0.000 0.982 136 V HN 1.104 nan 8.190 nan 0.000 0.443 137 H N 2.213 121.184 119.070 -0.165 0.000 2.985 137 H HA 0.695 5.252 4.556 0.000 0.000 0.360 137 H C -1.399 173.868 175.328 -0.101 0.000 1.221 137 H CA -1.076 54.897 56.048 -0.125 0.000 1.121 137 H CB 0.943 30.686 29.762 -0.031 0.000 1.854 137 H HN 0.301 nan 8.280 nan 0.000 0.551 138 F N 1.210 121.221 119.950 0.102 0.000 2.484 138 F HA 0.264 4.791 4.527 0.000 0.000 0.360 138 F C 0.273 176.168 175.800 0.159 0.000 1.101 138 F CA -0.402 57.642 58.000 0.072 0.000 1.251 138 F CB 0.949 39.999 39.000 0.085 0.000 1.132 138 F HN 0.355 nan 8.300 nan 0.000 0.570 139 V N 4.436 124.536 119.914 0.309 0.000 2.470 139 V HA 0.491 4.611 4.120 0.000 0.000 0.276 139 V C 0.446 176.691 176.094 0.252 0.000 1.040 139 V CA -0.367 62.093 62.300 0.267 0.000 1.008 139 V CB 0.255 32.202 31.823 0.206 0.000 0.990 139 V HN 0.893 nan 8.190 nan 0.000 0.477 140 A N 3.552 126.505 122.820 0.222 0.000 2.344 140 A HA 0.592 4.912 4.320 0.000 0.000 0.307 140 A C 0.996 178.660 177.584 0.133 0.000 1.151 140 A CA -0.480 51.650 52.037 0.154 0.000 0.842 140 A CB 0.997 20.069 19.000 0.120 0.000 1.350 140 A HN 0.804 nan 8.150 nan 0.000 0.459 141 E N -0.271 119.992 120.200 0.105 0.000 2.153 141 E HA -0.160 4.190 4.350 0.000 0.000 0.194 141 E C -0.233 176.410 176.600 0.071 0.000 0.988 141 E CA 0.722 57.179 56.400 0.094 0.000 0.811 141 E CB 0.118 29.864 29.700 0.077 0.000 0.746 141 E HN 0.629 nan 8.360 nan 0.000 0.466 142 D N 1.060 121.492 120.400 0.054 0.000 2.344 142 D HA -0.021 4.619 4.640 0.000 0.000 0.253 142 D C -0.667 175.643 176.300 0.017 0.000 1.255 142 D CA -0.026 53.989 54.000 0.026 0.000 0.894 142 D CB 0.832 41.639 40.800 0.011 0.000 1.067 142 D HN -0.087 nan 8.370 nan 0.000 0.492 143 V N 4.973 124.894 119.914 0.012 0.000 2.681 143 V HA -0.168 3.952 4.120 0.000 0.000 0.306 143 V C 0.078 176.125 176.094 -0.079 0.000 1.077 143 V CA 0.408 62.706 62.300 -0.003 0.000 1.224 143 V CB 0.081 31.900 31.823 -0.007 0.000 0.879 143 V HN 0.732 nan 8.190 nan 0.000 0.494 144 D N 3.703 124.036 120.400 -0.111 0.000 2.737 144 D HA -0.232 4.409 4.640 0.000 0.000 0.233 144 D C 0.549 176.606 176.300 -0.405 0.000 1.155 144 D CA 1.322 55.105 54.000 -0.362 0.000 0.667 144 D CB -1.118 39.391 40.800 -0.485 0.000 1.060 144 D HN 1.032 nan 8.370 nan 0.000 0.427 145 A N -0.878 121.783 122.820 -0.265 0.000 2.671 145 A HA 0.549 4.869 4.320 0.000 0.000 0.265 145 A C 1.273 178.806 177.584 -0.085 0.000 1.148 145 A CA 0.421 52.352 52.037 -0.177 0.000 0.977 145 A CB 0.559 19.506 19.000 -0.088 0.000 1.242 145 A HN 0.329 nan 8.150 nan 0.000 0.591 146 G N -0.507 108.278 108.800 -0.025 0.000 2.683 146 G HA2 0.384 4.345 3.960 0.000 0.000 0.260 146 G HA3 0.384 4.345 3.960 0.000 0.000 0.260 146 G C -0.114 174.879 174.900 0.155 0.000 1.238 146 G CA -0.275 44.925 45.100 0.167 0.000 0.934 146 G HN 0.242 nan 8.290 nan 0.000 0.534 147 Q N -0.482 119.462 119.800 0.239 0.000 2.311 147 Q HA 0.100 4.440 4.340 0.000 0.000 0.272 147 Q C 0.491 176.627 176.000 0.227 0.000 1.012 147 Q CA 0.304 56.243 55.803 0.226 0.000 0.891 147 Q CB 1.308 30.212 28.738 0.278 0.000 1.201 147 Q HN 0.360 nan 8.270 nan 0.000 0.391 148 I N 3.866 124.526 120.570 0.149 0.000 2.533 148 I HA -0.061 4.109 4.170 0.000 0.000 0.284 148 I C 1.347 177.528 176.117 0.107 0.000 1.109 148 I CA 0.151 61.524 61.300 0.120 0.000 1.412 148 I CB 0.439 38.491 38.000 0.086 0.000 1.396 148 I HN 0.586 nan 8.210 nan 0.000 0.543 149 I N 6.021 126.611 120.570 0.033 0.000 2.900 149 I HA 0.160 4.330 4.170 0.000 0.000 0.251 149 I C 0.334 176.511 176.117 0.100 0.000 1.102 149 I CA 0.619 61.919 61.300 -0.000 0.000 1.457 149 I CB 0.275 38.150 38.000 -0.208 0.000 1.285 149 I HN 0.357 nan 8.210 nan 0.000 0.459 150 L N 0.066 121.325 121.223 0.061 0.000 2.415 150 L HA 0.517 4.858 4.340 0.000 0.000 0.256 150 L C -1.289 175.618 176.870 0.061 0.000 1.010 150 L CA -0.635 54.258 54.840 0.089 0.000 0.826 150 L CB 2.408 44.520 42.059 0.087 0.000 1.405 150 L HN 0.106 nan 8.230 nan 0.000 0.410 151 Q N 0.946 120.784 119.800 0.063 0.000 2.418 151 Q HA 0.506 4.847 4.340 0.000 0.000 0.282 151 Q C -1.658 174.369 176.000 0.044 0.000 1.044 151 Q CA -0.813 55.019 55.803 0.048 0.000 0.813 151 Q CB 3.660 32.426 28.738 0.047 0.000 1.428 151 Q HN 0.524 nan 8.270 nan 0.000 0.402 152 E N 0.696 120.918 120.200 0.038 0.000 2.274 152 E HA 0.582 4.933 4.350 0.000 0.000 0.269 152 E C -1.634 174.985 176.600 0.032 0.000 0.891 152 E CA -0.471 55.950 56.400 0.034 0.000 0.784 152 E CB 1.560 31.280 29.700 0.034 0.000 1.225 152 E HN 0.704 nan 8.360 nan 0.000 0.412 153 A N 2.998 125.836 122.820 0.030 0.000 2.388 153 A HA 0.538 4.858 4.320 0.000 0.000 0.257 153 A C -0.593 177.007 177.584 0.027 0.000 1.095 153 A CA -0.287 51.769 52.037 0.031 0.000 0.791 153 A CB 0.811 19.827 19.000 0.026 0.000 1.029 153 A HN 0.374 nan 8.150 nan 0.000 0.489 154 V N 4.721 124.654 119.914 0.031 0.000 2.686 154 V HA 0.438 4.558 4.120 0.000 0.000 0.306 154 V C -2.353 173.754 176.094 0.023 0.000 1.065 154 V CA -1.331 60.983 62.300 0.022 0.000 0.894 154 V CB 2.179 34.013 31.823 0.019 0.000 1.004 154 V HN 0.904 nan 8.190 nan 0.000 0.424 155 P HA 0.272 nan 4.420 nan 0.000 0.275 155 P C -0.836 176.466 177.300 0.003 0.000 1.228 155 P CA -0.097 63.010 63.100 0.011 0.000 0.786 155 P CB 1.632 33.335 31.700 0.006 0.000 0.927 156 V N 3.890 123.808 119.914 0.007 0.000 2.394 156 V HA 0.261 4.381 4.120 0.000 0.000 0.282 156 V C 0.720 176.809 176.094 -0.009 0.000 1.031 156 V CA -0.436 61.861 62.300 -0.005 0.000 0.881 156 V CB 1.018 32.844 31.823 0.004 0.000 0.982 156 V HN 0.469 nan 8.190 nan 0.000 0.451 157 K N 3.602 123.990 120.400 -0.019 0.000 2.110 157 K HA 0.573 4.893 4.320 0.000 0.000 0.263 157 K C -0.222 176.368 176.600 -0.018 0.000 0.975 157 K CA -0.940 55.337 56.287 -0.016 0.000 0.895 157 K CB 1.535 34.024 32.500 -0.020 0.000 1.060 157 K HN 0.463 nan 8.250 nan 0.000 0.448 158 R N 0.167 120.660 120.500 -0.013 0.000 2.538 158 R HA 0.019 4.359 4.340 0.000 0.000 0.282 158 R C 0.999 177.289 176.300 -0.017 0.000 1.009 158 R CA 1.798 57.890 56.100 -0.013 0.000 1.063 158 R CB 0.051 30.345 30.300 -0.009 0.000 0.945 158 R HN 0.988 nan 8.270 nan 0.000 0.414 159 G N 1.875 110.663 108.800 -0.019 0.000 2.176 159 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 159 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 159 G C -0.228 174.654 174.900 -0.029 0.000 0.979 159 G CA -0.029 45.058 45.100 -0.022 0.000 0.641 159 G HN 0.611 nan 8.290 nan 0.000 0.530 160 D N 1.502 121.881 120.400 -0.035 0.000 2.423 160 D HA 0.494 5.135 4.640 0.000 0.000 0.238 160 D C 1.255 177.523 176.300 -0.054 0.000 1.142 160 D CA 1.412 55.383 54.000 -0.048 0.000 0.884 160 D CB 1.080 41.846 40.800 -0.055 0.000 1.199 160 D HN 0.552 nan 8.370 nan 0.000 0.438 161 T N -2.182 112.333 114.554 -0.064 0.000 2.883 161 T HA 0.327 4.677 4.350 0.000 0.000 0.284 161 T C 1.308 175.953 174.700 -0.091 0.000 1.041 161 T CA -0.813 61.249 62.100 -0.063 0.000 1.007 161 T CB 0.734 69.572 68.868 -0.050 0.000 1.220 161 T HN 0.001 nan 8.240 nan 0.000 0.552 162 V N 1.099 120.967 119.914 -0.078 0.000 2.392 162 V HA -0.104 4.016 4.120 0.000 0.000 0.249 162 V C 3.071 179.086 176.094 -0.132 0.000 1.059 162 V CA 2.490 64.733 62.300 -0.096 0.000 1.051 162 V CB -1.529 30.274 31.823 -0.033 0.000 0.658 162 V HN 1.046 nan 8.190 nan 0.000 0.455 163 A N 0.658 123.425 122.820 -0.088 0.000 1.877 163 A HA -0.242 4.079 4.320 0.000 0.000 0.216 163 A C 2.532 180.055 177.584 -0.101 0.000 1.186 163 A CA 2.714 54.704 52.037 -0.079 0.000 0.620 163 A CB -1.040 17.930 19.000 -0.050 0.000 0.822 163 A HN 0.632 nan 8.150 nan 0.000 0.443 164 T N -2.144 112.351 114.554 -0.099 0.000 2.812 164 T HA -0.069 4.281 4.350 0.000 0.000 0.264 164 T C 1.794 176.411 174.700 -0.138 0.000 1.042 164 T CA 1.399 63.441 62.100 -0.096 0.000 1.140 164 T CB -0.456 68.370 68.868 -0.070 0.000 0.870 164 T HN 0.212 nan 8.240 nan 0.000 0.445 165 L N 2.491 123.598 121.223 -0.193 0.000 2.093 165 L HA 0.048 4.388 4.340 0.000 0.000 0.208 165 L C 2.723 179.338 176.870 -0.425 0.000 1.085 165 L CA 2.111 56.792 54.840 -0.264 0.000 0.755 165 L CB -0.862 41.031 42.059 -0.276 0.000 0.904 165 L HN 0.527 nan 8.230 nan 0.000 0.435 166 S N -1.417 113.946 115.700 -0.562 0.000 2.402 166 S HA -0.245 4.225 4.470 0.000 0.000 0.229 166 S C 1.943 176.425 174.600 -0.197 0.000 1.021 166 S CA 1.117 59.011 58.200 -0.510 0.000 0.974 166 S CB -0.704 62.324 63.200 -0.287 0.000 0.800 166 S HN 0.670 nan 8.310 nan 0.000 0.484 167 E N 1.512 121.620 120.200 -0.154 0.000 2.077 167 E HA -0.189 4.162 4.350 0.000 0.000 0.193 167 E C 2.422 178.967 176.600 -0.091 0.000 0.989 167 E CA 0.888 57.232 56.400 -0.092 0.000 0.800 167 E CB -0.164 29.495 29.700 -0.069 0.000 0.746 167 E HN 0.586 nan 8.360 nan 0.000 0.452 168 R N -0.057 120.383 120.500 -0.099 0.000 2.092 168 R HA -0.083 4.257 4.340 0.000 0.000 0.231 168 R C 2.278 178.536 176.300 -0.069 0.000 1.119 168 R CA 1.212 57.268 56.100 -0.073 0.000 0.970 168 R CB 0.017 30.278 30.300 -0.065 0.000 0.864 168 R HN 0.122 nan 8.270 nan 0.000 0.440 169 V N 1.030 120.898 119.914 -0.076 0.000 2.515 169 V HA -0.177 3.943 4.120 0.000 0.000 0.250 169 V C 2.119 178.169 176.094 -0.073 0.000 1.058 169 V CA 1.494 63.776 62.300 -0.030 0.000 1.064 169 V CB -0.363 31.502 31.823 0.070 0.000 0.675 169 V HN 0.209 nan 8.190 nan 0.000 0.461 170 K N 0.378 120.704 120.400 -0.123 0.000 2.152 170 K HA -0.099 4.221 4.320 0.000 0.000 0.206 170 K C 1.858 178.183 176.600 -0.458 0.000 1.048 170 K CA 1.440 57.563 56.287 -0.273 0.000 0.933 170 K CB -0.515 31.846 32.500 -0.231 0.000 0.721 170 K HN 0.413 nan 8.250 nan 0.000 0.447 171 L N -0.715 120.370 121.223 -0.231 0.000 2.141 171 L HA -0.128 4.212 4.340 0.000 0.000 0.209 171 L C 2.277 179.105 176.870 -0.069 0.000 1.094 171 L CA 1.212 55.975 54.840 -0.128 0.000 0.763 171 L CB -0.482 41.556 42.059 -0.035 0.000 0.908 171 L HN 0.188 nan 8.230 nan 0.000 0.437 172 A N -0.268 122.515 122.820 -0.062 0.000 1.970 172 A HA -0.147 4.174 4.320 0.000 0.000 0.216 172 A C 2.153 179.739 177.584 0.004 0.000 1.170 172 A CA 1.044 53.075 52.037 -0.010 0.000 0.645 172 A CB -0.254 18.745 19.000 -0.002 0.000 0.816 172 A HN 0.397 nan 8.150 nan 0.000 0.447 173 E N -0.652 119.519 120.200 -0.048 0.000 2.077 173 E HA -0.194 4.156 4.350 0.000 0.000 0.193 173 E C 1.642 178.341 176.600 0.165 0.000 0.989 173 E CA 1.206 57.615 56.400 0.015 0.000 0.800 173 E CB -0.275 29.404 29.700 -0.034 0.000 0.746 173 E HN 0.667 nan 8.360 nan 0.000 0.452 174 H N 0.443 119.570 119.070 0.095 0.000 2.543 174 H HA 0.007 4.563 4.556 0.000 0.000 0.286 174 H C 1.491 176.866 175.328 0.079 0.000 1.037 174 H CA 0.807 56.908 56.048 0.088 0.000 1.250 174 H CB 0.100 29.895 29.762 0.056 0.000 1.373 174 H HN 0.110 nan 8.280 nan 0.000 0.580 175 K N -0.028 120.481 120.400 0.182 0.000 2.172 175 K HA 0.098 4.419 4.320 0.000 0.000 0.203 175 K C 2.151 178.825 176.600 0.123 0.000 1.040 175 K CA 0.746 57.109 56.287 0.126 0.000 0.974 175 K CB 0.341 32.894 32.500 0.089 0.000 0.857 175 K HN 0.222 nan 8.250 nan 0.000 0.464 176 I N -1.667 118.976 120.570 0.122 0.000 2.500 176 I HA -0.074 4.097 4.170 0.000 0.000 0.252 176 I C 2.027 178.252 176.117 0.180 0.000 1.142 176 I CA 0.798 62.168 61.300 0.117 0.000 1.451 176 I CB -0.257 37.788 38.000 0.074 0.000 1.093 176 I HN -0.085 nan 8.210 nan 0.000 0.430 177 F N 3.172 123.140 119.950 0.029 0.000 2.069 177 F HA 0.021 4.549 4.527 0.000 0.000 0.298 177 F C -0.381 175.417 175.800 -0.004 0.000 1.113 177 F CA 1.103 59.108 58.000 0.008 0.000 1.214 177 F CB -2.023 36.995 39.000 0.029 0.000 0.978 177 F HN 0.067 nan 8.300 nan 0.000 0.474 178 P HA -0.122 nan 4.420 nan 0.000 0.217 178 P C 1.582 178.910 177.300 0.047 0.000 1.150 178 P CA 2.367 65.482 63.100 0.024 0.000 0.832 178 P CB -0.287 31.421 31.700 0.013 0.000 0.787 179 A N -0.051 122.817 122.820 0.081 0.000 1.933 179 A HA -0.085 4.235 4.320 0.000 0.000 0.218 179 A C 2.293 179.910 177.584 0.055 0.000 1.175 179 A CA 1.995 54.072 52.037 0.067 0.000 0.628 179 A CB -1.553 17.497 19.000 0.083 0.000 0.814 179 A HN 0.194 nan 8.150 nan 0.000 0.444 180 A N -0.579 122.286 122.820 0.074 0.000 1.929 180 A HA 0.050 4.371 4.320 0.000 0.000 0.216 180 A C 2.090 179.672 177.584 -0.004 0.000 1.176 180 A CA 1.567 53.617 52.037 0.022 0.000 0.628 180 A CB -0.542 18.476 19.000 0.030 0.000 0.816 180 A HN 0.677 nan 8.150 nan 0.000 0.444 181 L N -0.265 120.981 121.223 0.038 0.000 2.046 181 L HA -0.170 4.170 4.340 0.000 0.000 0.208 181 L C 2.431 179.289 176.870 -0.020 0.000 1.077 181 L CA 2.732 57.569 54.840 -0.006 0.000 0.747 181 L CB -0.736 41.286 42.059 -0.062 0.000 0.896 181 L HN 0.486 nan 8.230 nan 0.000 0.432 182 Q N -0.436 119.356 119.800 -0.014 0.000 2.124 182 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 182 Q C 2.078 178.064 176.000 -0.024 0.000 0.977 182 Q CA 1.980 57.776 55.803 -0.012 0.000 0.850 182 Q CB -0.478 28.262 28.738 0.002 0.000 0.901 182 Q HN 0.631 nan 8.270 nan 0.000 0.429 183 L N -0.895 120.300 121.223 -0.047 0.000 2.046 183 L HA -0.158 4.182 4.340 0.000 0.000 0.208 183 L C 2.262 179.062 176.870 -0.118 0.000 1.077 183 L CA 1.002 55.774 54.840 -0.113 0.000 0.747 183 L CB -0.469 41.466 42.059 -0.207 0.000 0.896 183 L HN 0.135 nan 8.230 nan 0.000 0.432 184 V N -0.175 119.692 119.914 -0.079 0.000 2.323 184 V HA -0.198 3.922 4.120 0.000 0.000 0.244 184 V C 2.702 178.806 176.094 0.017 0.000 1.041 184 V CA 1.664 63.960 62.300 -0.007 0.000 1.025 184 V CB -0.774 31.074 31.823 0.042 0.000 0.656 184 V HN 0.448 nan 8.190 nan 0.000 0.451 185 A N 0.751 123.576 122.820 0.009 0.000 1.972 185 A HA -0.188 4.132 4.320 0.000 0.000 0.219 185 A C 2.418 180.006 177.584 0.007 0.000 1.169 185 A CA 2.143 54.188 52.037 0.014 0.000 0.635 185 A CB -0.612 18.390 19.000 0.004 0.000 0.810 185 A HN 0.688 nan 8.150 nan 0.000 0.446 186 S N -2.128 113.569 115.700 -0.004 0.000 2.562 186 S HA 0.360 4.830 4.470 0.000 0.000 0.221 186 S C 1.443 176.041 174.600 -0.004 0.000 0.975 186 S CA 1.086 59.285 58.200 -0.002 0.000 0.918 186 S CB -0.267 62.932 63.200 -0.001 0.000 0.772 186 S HN 1.921 nan 8.310 nan 0.000 0.531 187 G N 0.410 109.203 108.800 -0.011 0.000 2.159 187 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 187 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 187 G C 0.711 175.591 174.900 -0.033 0.000 0.977 187 G CA 0.554 45.646 45.100 -0.013 0.000 0.652 187 G HN 0.519 nan 8.290 nan 0.000 0.531 188 T N -0.719 113.797 114.554 -0.064 0.000 2.904 188 T HA 0.276 4.626 4.350 0.000 0.000 0.267 188 T C 0.980 175.531 174.700 -0.248 0.000 1.059 188 T CA 1.475 63.519 62.100 -0.093 0.000 1.137 188 T CB 0.359 69.178 68.868 -0.081 0.000 0.879 188 T HN 0.423 nan 8.240 nan 0.000 0.467 189 V N 2.115 121.845 119.914 -0.307 0.000 2.656 189 V HA 0.524 4.645 4.120 0.000 0.000 0.307 189 V C -0.925 175.119 176.094 -0.083 0.000 1.051 189 V CA -0.977 61.082 62.300 -0.402 0.000 0.893 189 V CB 1.998 33.423 31.823 -0.664 0.000 0.999 189 V HN 0.450 nan 8.190 nan 0.000 0.426 190 Q N 3.268 123.061 119.800 -0.010 0.000 2.482 190 Q HA 0.658 4.998 4.340 0.000 0.000 0.286 190 Q C -1.418 174.592 176.000 0.017 0.000 1.007 190 Q CA -1.150 54.686 55.803 0.056 0.000 0.801 190 Q CB 2.407 31.134 28.738 -0.018 0.000 1.455 190 Q HN 0.483 nan 8.270 nan 0.000 0.398 191 L N 2.071 123.147 121.223 -0.246 0.000 2.530 191 L HA 0.348 4.688 4.340 0.000 0.000 0.273 191 L C 0.304 177.107 176.870 -0.112 0.000 1.141 191 L CA 1.027 55.694 54.840 -0.287 0.000 0.905 191 L CB 0.291 42.002 42.059 -0.580 0.000 1.202 191 L HN 0.804 nan 8.230 nan 0.000 0.473 192 G N 3.354 112.141 108.800 -0.020 0.000 2.491 192 G HA2 0.052 4.012 3.960 0.000 0.000 0.242 192 G HA3 0.052 4.012 3.960 0.000 0.000 0.242 192 G C 0.565 175.457 174.900 -0.015 0.000 1.266 192 G CA -0.179 44.922 45.100 0.001 0.000 0.844 192 G HN 0.864 nan 8.290 nan 0.000 0.571 193 E N 1.191 121.384 120.200 -0.012 0.000 2.118 193 E HA -0.212 4.139 4.350 0.000 0.000 0.195 193 E C 1.850 178.447 176.600 -0.004 0.000 0.992 193 E CA 1.425 57.816 56.400 -0.015 0.000 0.804 193 E CB 0.026 29.720 29.700 -0.011 0.000 0.741 193 E HN 0.632 nan 8.360 nan 0.000 0.458 194 N N -0.442 118.263 118.700 0.009 0.000 2.501 194 N HA -0.006 4.734 4.740 0.000 0.000 0.195 194 N C 1.108 176.628 175.510 0.017 0.000 1.213 194 N CA 1.087 54.146 53.050 0.014 0.000 0.864 194 N CB 0.180 38.681 38.487 0.023 0.000 0.999 194 N HN 0.293 nan 8.380 nan 0.000 0.454 195 G N -0.790 108.017 108.800 0.011 0.000 2.284 195 G HA2 -0.309 3.652 3.960 0.000 0.000 0.247 195 G HA3 -0.309 3.652 3.960 0.000 0.000 0.247 195 G C 0.090 175.013 174.900 0.038 0.000 1.012 195 G CA 0.497 45.606 45.100 0.015 0.000 0.618 195 G HN 0.444 nan 8.290 nan 0.000 0.521 196 K N 0.622 121.053 120.400 0.052 0.000 2.098 196 K HA 0.559 4.879 4.320 0.000 0.000 0.244 196 K C 0.915 177.582 176.600 0.112 0.000 1.014 196 K CA -0.960 55.378 56.287 0.085 0.000 0.917 196 K CB 0.733 33.282 32.500 0.082 0.000 1.072 196 K HN 0.153 nan 8.250 nan 0.000 0.477 197 I N 0.980 121.648 120.570 0.163 0.000 2.648 197 I HA -0.088 4.082 4.170 0.000 0.000 0.284 197 I C 0.506 176.744 176.117 0.200 0.000 1.153 197 I CA -0.195 61.225 61.300 0.200 0.000 1.426 197 I CB 0.274 38.427 38.000 0.255 0.000 1.381 197 I HN 0.464 nan 8.210 nan 0.000 0.571 198 C N 8.184 127.564 119.300 0.133 0.000 2.301 198 C HA 0.478 4.938 4.460 0.000 0.000 0.323 198 C C -0.668 174.385 174.990 0.106 0.000 1.265 198 C CA -0.684 58.421 59.018 0.144 0.000 1.503 198 C CB -0.276 27.511 27.740 0.079 0.000 2.195 198 C HN 0.722 nan 8.230 nan 0.000 0.477 199 W N 7.019 128.352 121.300 0.055 0.000 2.316 199 W HA 0.476 5.136 4.660 0.001 0.000 0.339 199 W C 0.610 177.152 176.519 0.039 0.000 1.002 199 W CA -0.488 56.886 57.345 0.050 0.000 1.465 199 W CB 0.672 30.157 29.460 0.042 0.000 1.300 199 W HN 0.765 nan 8.180 nan 0.000 0.378 200 V N 0.000 120.013 119.914 0.164 0.000 2.409 200 V HA 0.000 4.120 4.120 0.000 0.000 0.244 200 V CA 0.000 62.371 62.300 0.118 0.000 1.235 200 V CB 0.000 31.859 31.823 0.059 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556