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 1rc0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 R N 1.054 121.573 120.500 0.032 0.000 2.265 2 R HA 0.557 4.897 4.340 0.000 0.000 0.314 2 R C -0.765 175.549 176.300 0.023 0.000 1.053 2 R CA -0.410 55.710 56.100 0.034 0.000 0.931 2 R CB 1.424 31.762 30.300 0.063 0.000 1.024 2 R HN 0.409 nan 8.270 nan 0.000 0.457 3 V N 2.225 122.129 119.914 -0.017 0.000 2.495 3 V HA 0.564 4.684 4.120 0.000 0.000 0.298 3 V C -0.031 176.001 176.094 -0.104 0.000 1.031 3 V CA -0.932 61.333 62.300 -0.060 0.000 0.871 3 V CB 1.768 33.540 31.823 -0.085 0.000 0.988 3 V HN 0.902 nan 8.190 nan 0.000 0.432 4 A N 4.209 126.940 122.820 -0.148 0.000 2.312 4 A HA 0.863 5.183 4.320 0.000 0.000 0.326 4 A C -0.716 176.742 177.584 -0.211 0.000 1.172 4 A CA -0.531 51.383 52.037 -0.205 0.000 0.821 4 A CB 1.383 20.229 19.000 -0.257 0.000 1.166 4 A HN 0.707 nan 8.150 nan 0.000 0.493 5 V N 3.490 123.281 119.914 -0.204 0.000 2.409 5 V HA 0.352 4.472 4.120 0.000 0.000 0.291 5 V C -0.291 175.690 176.094 -0.188 0.000 1.020 5 V CA -0.326 61.866 62.300 -0.180 0.000 0.848 5 V CB 1.225 32.956 31.823 -0.153 0.000 0.990 5 V HN 0.749 nan 8.190 nan 0.000 0.430 6 L N 6.542 127.629 121.223 -0.227 0.000 2.289 6 L HA 0.705 5.045 4.340 0.000 0.000 0.285 6 L C -0.232 176.619 176.870 -0.033 0.000 1.049 6 L CA -0.402 54.250 54.840 -0.313 0.000 0.804 6 L CB 1.330 42.853 42.059 -0.893 0.000 1.195 6 L HN 0.678 nan 8.230 nan 0.000 0.428 7 I N -0.997 119.653 120.570 0.132 0.000 2.934 7 I HA 0.548 4.718 4.170 0.000 0.000 0.306 7 I C -0.019 176.300 176.117 0.337 0.000 1.110 7 I CA -0.500 60.942 61.300 0.235 0.000 1.019 7 I CB 2.467 40.534 38.000 0.112 0.000 1.227 7 I HN 0.390 nan 8.210 nan 0.000 0.434 8 S N 1.501 117.329 115.700 0.214 0.000 2.733 8 S HA 0.581 5.051 4.470 0.000 0.000 0.247 8 S C 0.311 174.954 174.600 0.071 0.000 1.043 8 S CA 0.107 58.377 58.200 0.116 0.000 1.066 8 S CB 0.925 64.117 63.200 -0.013 0.000 1.045 8 S HN 1.061 nan 8.310 nan 0.000 0.586 9 G N 1.621 110.466 108.800 0.076 0.000 3.008 9 G HA2 0.278 4.239 3.960 0.000 0.000 0.148 9 G HA3 0.278 4.239 3.960 0.000 0.000 0.148 9 G C 0.791 175.722 174.900 0.052 0.000 1.184 9 G CA 0.385 45.518 45.100 0.054 0.000 1.087 9 G HN 0.145 nan 8.290 nan 0.000 0.602 10 T N -1.504 113.079 114.554 0.048 0.000 2.915 10 T HA 0.273 4.623 4.350 0.000 0.000 0.269 10 T C 1.897 176.624 174.700 0.046 0.000 1.071 10 T CA 1.460 63.585 62.100 0.043 0.000 1.132 10 T CB -0.584 68.310 68.868 0.043 0.000 0.878 10 T HN 2.412 nan 8.240 nan 0.000 0.479 11 G N 1.387 110.224 108.800 0.062 0.000 2.314 11 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 11 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 11 G C 0.873 175.808 174.900 0.059 0.000 1.059 11 G CA 0.862 46.000 45.100 0.063 0.000 0.982 11 G HN 1.087 nan 8.290 nan 0.000 0.505 12 S N -0.527 115.232 115.700 0.098 0.000 2.399 12 S HA -0.132 4.338 4.470 0.000 0.000 0.231 12 S C 1.849 176.505 174.600 0.092 0.000 1.022 12 S CA 1.286 59.559 58.200 0.122 0.000 0.983 12 S CB -0.139 63.193 63.200 0.221 0.000 0.803 12 S HN 0.534 nan 8.310 nan 0.000 0.480 13 N N 1.338 120.140 118.700 0.170 0.000 2.512 13 N HA 0.160 4.900 4.740 0.000 0.000 0.183 13 N C 1.530 177.027 175.510 -0.023 0.000 1.073 13 N CA 0.443 53.589 53.050 0.159 0.000 0.911 13 N CB -0.321 38.397 38.487 0.384 0.000 0.964 13 N HN 0.434 nan 8.380 nan 0.000 0.447 14 L N 1.037 122.236 121.223 -0.041 0.000 2.017 14 L HA -0.210 4.130 4.340 0.000 0.000 0.208 14 L C 2.468 179.268 176.870 -0.115 0.000 1.073 14 L CA 1.195 55.985 54.840 -0.083 0.000 0.745 14 L CB -0.255 41.772 42.059 -0.055 0.000 0.894 14 L HN 0.105 nan 8.230 nan 0.000 0.432 15 Q N -0.374 119.347 119.800 -0.131 0.000 2.030 15 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 15 Q C 2.348 178.261 176.000 -0.146 0.000 0.986 15 Q CA 1.973 57.697 55.803 -0.132 0.000 0.843 15 Q CB -0.655 27.999 28.738 -0.140 0.000 0.904 15 Q HN 0.551 nan 8.270 nan 0.000 0.420 16 A N 0.754 123.449 122.820 -0.209 0.000 1.908 16 A HA -0.153 4.167 4.320 0.000 0.000 0.218 16 A C 2.316 179.834 177.584 -0.111 0.000 1.181 16 A CA 1.276 53.222 52.037 -0.152 0.000 0.627 16 A CB -0.765 18.142 19.000 -0.155 0.000 0.818 16 A HN 0.321 nan 8.150 nan 0.000 0.445 17 L N -0.769 120.367 121.223 -0.144 0.000 2.027 17 L HA -0.176 4.164 4.340 0.000 0.000 0.206 17 L C 2.530 179.318 176.870 -0.136 0.000 1.074 17 L CA 1.326 56.058 54.840 -0.181 0.000 0.745 17 L CB -0.519 41.370 42.059 -0.282 0.000 0.898 17 L HN 0.384 nan 8.230 nan 0.000 0.433 18 I N -0.300 120.199 120.570 -0.118 0.000 2.127 18 I HA -0.348 3.822 4.170 0.000 0.000 0.241 18 I C 2.460 178.534 176.117 -0.071 0.000 1.075 18 I CA 1.641 62.888 61.300 -0.090 0.000 1.334 18 I CB -0.480 37.472 38.000 -0.079 0.000 1.040 18 I HN 0.391 nan 8.210 nan 0.000 0.405 19 D N 0.262 120.621 120.400 -0.068 0.000 2.123 19 D HA -0.225 4.416 4.640 0.000 0.000 0.196 19 D C 2.259 178.534 176.300 -0.043 0.000 0.992 19 D CA 1.819 55.790 54.000 -0.050 0.000 0.833 19 D CB 0.147 40.919 40.800 -0.046 0.000 0.954 19 D HN 0.250 nan 8.370 nan 0.000 0.455 20 S N -0.394 115.276 115.700 -0.050 0.000 2.359 20 S HA -0.175 4.295 4.470 0.000 0.000 0.224 20 S C 2.111 176.686 174.600 -0.041 0.000 1.035 20 S CA 2.688 60.864 58.200 -0.041 0.000 1.018 20 S CB -0.732 62.441 63.200 -0.046 0.000 0.876 20 S HN 0.516 nan 8.310 nan 0.000 0.448 21 T N -1.019 113.502 114.554 -0.055 0.000 2.977 21 T HA 0.064 4.414 4.350 0.000 0.000 0.271 21 T C 1.561 176.240 174.700 -0.034 0.000 1.105 21 T CA 0.793 62.864 62.100 -0.048 0.000 1.116 21 T CB -0.339 68.492 68.868 -0.061 0.000 0.878 21 T HN 0.418 nan 8.240 nan 0.000 0.509 22 R N 0.360 120.840 120.500 -0.032 0.000 2.397 22 R HA 0.264 4.604 4.340 0.000 0.000 0.241 22 R C 0.168 176.458 176.300 -0.017 0.000 0.914 22 R CA -0.208 55.878 56.100 -0.023 0.000 1.071 22 R CB 0.458 30.743 30.300 -0.025 0.000 1.116 22 R HN 0.412 nan 8.270 nan 0.000 0.524 23 E N 1.397 121.588 120.200 -0.016 0.000 2.349 23 E HA 0.184 4.534 4.350 0.000 0.000 0.262 23 E C -2.312 174.284 176.600 -0.007 0.000 1.088 23 E CA -2.071 54.323 56.400 -0.010 0.000 0.899 23 E CB 0.470 30.165 29.700 -0.008 0.000 1.044 23 E HN -0.096 nan 8.360 nan 0.000 0.420 24 P HA 0.090 nan 4.420 nan 0.000 0.271 24 P C -0.440 176.860 177.300 0.001 0.000 1.218 24 P CA 0.012 63.111 63.100 -0.001 0.000 0.780 24 P CB 0.365 32.066 31.700 0.001 0.000 0.901 25 N N -1.726 116.975 118.700 0.001 0.000 2.776 25 N HA -0.152 4.588 4.740 0.000 0.000 0.250 25 N C -0.182 175.328 175.510 0.000 0.000 1.112 25 N CA 0.899 53.951 53.050 0.003 0.000 0.733 25 N CB -1.963 36.528 38.487 0.007 0.000 1.097 25 N HN 0.478 nan 8.380 nan 0.000 0.558 26 S N -0.754 114.943 115.700 -0.005 0.000 2.565 26 S HA 0.398 4.868 4.470 0.000 0.000 0.276 26 S C 1.149 175.744 174.600 -0.009 0.000 1.326 26 S CA -0.044 58.151 58.200 -0.010 0.000 1.045 26 S CB 0.825 64.016 63.200 -0.016 0.000 0.918 26 S HN 0.219 nan 8.310 nan 0.000 0.505 27 S N 2.794 118.487 115.700 -0.011 0.000 2.540 27 S HA 0.485 4.955 4.470 0.000 0.000 0.218 27 S C 0.160 174.753 174.600 -0.012 0.000 0.977 27 S CA 0.017 58.212 58.200 -0.009 0.000 0.918 27 S CB 0.206 63.401 63.200 -0.008 0.000 0.806 27 S HN 0.881 nan 8.310 nan 0.000 0.496 28 A N 1.850 124.658 122.820 -0.020 0.000 2.498 28 A HA 0.750 5.071 4.320 0.000 0.000 0.298 28 A C -1.083 176.483 177.584 -0.030 0.000 1.075 28 A CA -0.922 51.099 52.037 -0.026 0.000 0.714 28 A CB 1.285 20.259 19.000 -0.043 0.000 1.299 28 A HN 0.309 nan 8.150 nan 0.000 0.407 29 Q N 1.030 120.814 119.800 -0.027 0.000 2.347 29 Q HA 0.731 5.072 4.340 0.000 0.000 0.271 29 Q C -1.531 174.444 176.000 -0.041 0.000 1.064 29 Q CA -0.625 55.160 55.803 -0.029 0.000 0.800 29 Q CB 1.808 30.539 28.738 -0.011 0.000 1.304 29 Q HN 0.570 nan 8.270 nan 0.000 0.438 30 I N 2.830 123.366 120.570 -0.057 0.000 2.337 30 I HA 0.088 4.258 4.170 0.000 0.000 0.291 30 I C 0.044 176.123 176.117 -0.062 0.000 1.046 30 I CA -0.147 61.107 61.300 -0.077 0.000 1.324 30 I CB 0.750 38.689 38.000 -0.101 0.000 1.409 30 I HN 0.750 nan 8.210 nan 0.000 0.494 31 D N 5.691 126.053 120.400 -0.065 0.000 2.392 31 D HA 0.255 4.895 4.640 0.000 0.000 0.206 31 D C 0.002 176.196 176.300 -0.176 0.000 1.046 31 D CA 0.668 54.647 54.000 -0.035 0.000 0.865 31 D CB 1.375 42.216 40.800 0.068 0.000 0.969 31 D HN 0.311 nan 8.370 nan 0.000 0.509 32 I N 0.352 120.757 120.570 -0.273 0.000 2.787 32 I HA 0.174 4.344 4.170 0.000 0.000 0.294 32 I C -1.899 174.045 176.117 -0.287 0.000 1.365 32 I CA -0.721 60.317 61.300 -0.436 0.000 1.029 32 I CB 2.404 39.887 38.000 -0.862 0.000 1.313 32 I HN -0.394 nan 8.210 nan 0.000 0.431 33 V N 7.754 127.525 119.914 -0.239 0.000 2.448 33 V HA 0.566 4.687 4.120 0.000 0.000 0.295 33 V C -0.296 175.706 176.094 -0.153 0.000 1.025 33 V CA -0.425 61.774 62.300 -0.169 0.000 0.859 33 V CB 1.609 33.366 31.823 -0.110 0.000 0.988 33 V HN 0.481 nan 8.190 nan 0.000 0.431 34 I N 3.539 124.022 120.570 -0.145 0.000 2.406 34 I HA 0.497 4.667 4.170 0.000 0.000 0.290 34 I C 0.010 176.118 176.117 -0.016 0.000 0.999 34 I CA -0.153 61.085 61.300 -0.103 0.000 1.124 34 I CB 2.091 39.992 38.000 -0.166 0.000 1.289 34 I HN 0.595 nan 8.210 nan 0.000 0.441 35 S N 4.194 119.931 115.700 0.062 0.000 2.501 35 S HA 0.281 4.752 4.470 0.000 0.000 0.301 35 S C 0.788 175.536 174.600 0.246 0.000 1.096 35 S CA -0.828 57.467 58.200 0.159 0.000 1.063 35 S CB 0.960 64.228 63.200 0.113 0.000 1.042 35 S HN 0.760 nan 8.310 nan 0.000 0.494 36 N N 3.349 122.268 118.700 0.366 0.000 2.398 36 N HA 0.056 4.796 4.740 0.000 0.000 0.188 36 N C -0.447 175.202 175.510 0.233 0.000 1.122 36 N CA 0.112 53.390 53.050 0.380 0.000 0.866 36 N CB 0.111 38.853 38.487 0.424 0.000 0.970 36 N HN 0.433 nan 8.380 nan 0.000 0.462 37 K N 0.341 120.839 120.400 0.163 0.000 2.378 37 K HA 0.568 4.889 4.320 0.000 0.000 0.252 37 K C -0.877 175.767 176.600 0.073 0.000 0.931 37 K CA -0.768 55.578 56.287 0.098 0.000 0.794 37 K CB 2.593 35.139 32.500 0.077 0.000 1.181 37 K HN 0.088 nan 8.250 nan 0.000 0.425 38 A N 1.420 124.269 122.820 0.049 0.000 2.366 38 A HA 0.516 4.836 4.320 0.000 0.000 0.249 38 A C 0.787 178.389 177.584 0.030 0.000 1.084 38 A CA 0.709 52.768 52.037 0.037 0.000 0.794 38 A CB -0.080 18.934 19.000 0.024 0.000 1.034 38 A HN 1.148 nan 8.150 nan 0.000 0.491 39 A N -0.587 122.248 122.820 0.025 0.000 2.847 39 A HA -0.054 4.266 4.320 0.000 0.000 0.263 39 A C 0.672 178.269 177.584 0.021 0.000 1.391 39 A CA 0.990 53.039 52.037 0.019 0.000 0.866 39 A CB -2.879 16.130 19.000 0.014 0.000 1.057 39 A HN 2.413 nan 8.150 nan 0.000 0.673 40 V N -3.745 116.186 119.914 0.028 0.000 2.686 40 V HA 0.804 4.924 4.120 0.000 0.000 0.295 40 V C 1.488 177.596 176.094 0.025 0.000 1.057 40 V CA 0.190 62.508 62.300 0.029 0.000 1.012 40 V CB 1.093 32.941 31.823 0.041 0.000 1.006 40 V HN 1.621 nan 8.190 nan 0.000 0.477 41 A N 3.246 126.079 122.820 0.022 0.000 2.019 41 A HA 0.071 4.392 4.320 0.000 0.000 0.219 41 A C 2.131 179.724 177.584 0.015 0.000 1.164 41 A CA 1.798 53.845 52.037 0.017 0.000 0.644 41 A CB -1.233 17.777 19.000 0.017 0.000 0.805 41 A HN 1.495 nan 8.150 nan 0.000 0.449 42 G N 0.046 108.859 108.800 0.022 0.000 2.450 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 42 G C 1.501 176.404 174.900 0.005 0.000 1.130 42 G CA 1.099 46.209 45.100 0.017 0.000 0.760 42 G HN 0.469 nan 8.290 nan 0.000 0.557 43 L N 0.380 121.609 121.223 0.010 0.000 2.056 43 L HA -0.045 4.295 4.340 0.000 0.000 0.207 43 L C 2.531 179.399 176.870 -0.003 0.000 1.078 43 L CA 1.181 56.022 54.840 0.002 0.000 0.749 43 L CB -0.362 41.704 42.059 0.011 0.000 0.901 43 L HN 0.077 nan 8.230 nan 0.000 0.433 44 D N 0.333 120.733 120.400 0.001 0.000 2.117 44 D HA -0.166 4.474 4.640 0.000 0.000 0.197 44 D C 2.172 178.468 176.300 -0.008 0.000 0.987 44 D CA 1.153 55.152 54.000 -0.002 0.000 0.829 44 D CB -0.085 40.715 40.800 0.001 0.000 0.961 44 D HN 0.284 nan 8.370 nan 0.000 0.460 45 K N 0.794 121.189 120.400 -0.010 0.000 2.032 45 K HA -0.119 4.201 4.320 0.000 0.000 0.209 45 K C 2.190 178.775 176.600 -0.025 0.000 1.048 45 K CA 1.304 57.580 56.287 -0.018 0.000 0.927 45 K CB -0.136 32.352 32.500 -0.020 0.000 0.712 45 K HN 0.034 nan 8.250 nan 0.000 0.441 46 A N 1.609 124.412 122.820 -0.028 0.000 1.858 46 A HA -0.237 4.083 4.320 0.000 0.000 0.216 46 A C 1.991 179.556 177.584 -0.030 0.000 1.190 46 A CA 1.772 53.786 52.037 -0.038 0.000 0.617 46 A CB -0.523 18.448 19.000 -0.048 0.000 0.827 46 A HN 0.296 nan 8.150 nan 0.000 0.443 47 E N -0.620 119.568 120.200 -0.021 0.000 2.085 47 E HA -0.172 4.178 4.350 0.000 0.000 0.194 47 E C 2.301 178.894 176.600 -0.011 0.000 0.994 47 E CA 1.249 57.641 56.400 -0.013 0.000 0.801 47 E CB -0.137 29.559 29.700 -0.006 0.000 0.743 47 E HN 0.508 nan 8.360 nan 0.000 0.453 48 R N -0.150 120.342 120.500 -0.012 0.000 2.148 48 R HA -0.001 4.339 4.340 0.000 0.000 0.227 48 R C 1.964 178.256 176.300 -0.015 0.000 1.103 48 R CA 0.939 57.032 56.100 -0.011 0.000 0.983 48 R CB -0.045 30.248 30.300 -0.011 0.000 0.874 48 R HN 0.078 nan 8.270 nan 0.000 0.451 49 A N 0.092 122.900 122.820 -0.021 0.000 2.238 49 A HA 0.188 4.508 4.320 0.000 0.000 0.208 49 A C 1.310 178.882 177.584 -0.019 0.000 1.177 49 A CA 0.739 52.762 52.037 -0.024 0.000 0.804 49 A CB -0.047 18.933 19.000 -0.035 0.000 0.823 49 A HN 0.423 nan 8.150 nan 0.000 0.482 50 G N -0.780 108.012 108.800 -0.014 0.000 2.147 50 G HA2 -0.218 3.743 3.960 0.000 0.000 0.244 50 G HA3 -0.218 3.743 3.960 0.000 0.000 0.244 50 G C -0.039 174.856 174.900 -0.008 0.000 1.005 50 G CA 0.358 45.453 45.100 -0.007 0.000 0.713 50 G HN 0.502 nan 8.290 nan 0.000 0.515 51 I N 1.002 121.559 120.570 -0.021 0.000 2.354 51 I HA 0.333 4.503 4.170 0.000 0.000 0.292 51 I C -1.915 174.177 176.117 -0.041 0.000 0.989 51 I CA -2.638 58.641 61.300 -0.035 0.000 1.188 51 I CB 1.791 39.755 38.000 -0.060 0.000 1.342 51 I HN -0.160 nan 8.210 nan 0.000 0.457 52 P HA 0.069 nan 4.420 nan 0.000 0.267 52 P C -0.548 176.681 177.300 -0.119 0.000 1.200 52 P CA -0.008 63.066 63.100 -0.043 0.000 0.772 52 P CB 0.462 32.164 31.700 0.003 0.000 0.855 53 T N 0.320 114.829 114.554 -0.075 0.000 2.916 53 T HA 0.763 5.113 4.350 0.000 0.000 0.292 53 T C -0.548 174.118 174.700 -0.055 0.000 1.055 53 T CA -1.036 61.014 62.100 -0.084 0.000 1.009 53 T CB 1.733 70.577 68.868 -0.040 0.000 1.118 53 T HN 0.151 nan 8.240 nan 0.000 0.497 54 R N 0.534 121.002 120.500 -0.054 0.000 2.698 54 R HA 0.658 4.998 4.340 0.000 0.000 0.275 54 R C -1.609 174.707 176.300 0.026 0.000 1.001 54 R CA -0.771 55.328 56.100 -0.002 0.000 0.896 54 R CB 2.448 32.745 30.300 -0.005 0.000 1.218 54 R HN 0.613 nan 8.270 nan 0.000 0.462 55 V N 4.113 124.063 119.914 0.060 0.000 2.384 55 V HA 0.514 4.635 4.120 0.000 0.000 0.287 55 V C 0.116 176.294 176.094 0.139 0.000 1.020 55 V CA -0.588 61.769 62.300 0.095 0.000 0.850 55 V CB 1.672 33.542 31.823 0.079 0.000 0.987 55 V HN 0.548 nan 8.190 nan 0.000 0.436 56 I N 4.461 125.156 120.570 0.209 0.000 2.464 56 I HA 0.313 4.483 4.170 0.000 0.000 0.277 56 I C 0.034 176.411 176.117 0.432 0.000 1.040 56 I CA -0.454 61.039 61.300 0.321 0.000 1.153 56 I CB 1.247 39.411 38.000 0.273 0.000 1.274 56 I HN 0.503 nan 8.210 nan 0.000 0.469 57 N N 4.640 123.520 118.700 0.300 0.000 2.406 57 N HA -0.043 4.697 4.740 0.000 0.000 0.265 57 N C 1.242 176.834 175.510 0.136 0.000 1.203 57 N CA 0.207 53.341 53.050 0.139 0.000 0.945 57 N CB 0.443 38.941 38.487 0.017 0.000 1.165 57 N HN 0.558 nan 8.380 nan 0.000 0.485 58 H N 2.626 121.613 119.070 -0.138 0.000 2.457 58 H HA -0.040 4.516 4.556 0.000 0.000 0.297 58 H C 1.048 176.296 175.328 -0.133 0.000 1.092 58 H CA 1.540 57.251 56.048 -0.562 0.000 1.309 58 H CB 0.157 29.184 29.762 -1.225 0.000 1.382 58 H HN 0.480 nan 8.280 nan 0.000 0.535 59 K N 0.431 120.441 120.400 -0.650 0.000 2.442 59 K HA 0.029 4.349 4.320 0.000 0.000 0.198 59 K C 1.186 177.685 176.600 -0.168 0.000 1.042 59 K CA 0.753 56.814 56.287 -0.378 0.000 0.958 59 K CB 0.131 32.385 32.500 -0.410 0.000 0.766 59 K HN 0.405 nan 8.250 nan 0.000 0.474 60 L N 0.202 121.340 121.223 -0.141 0.000 2.591 60 L HA 0.081 4.421 4.340 0.000 0.000 0.228 60 L C -0.268 176.326 176.870 -0.460 0.000 1.133 60 L CA -0.048 54.620 54.840 -0.287 0.000 0.880 60 L CB 0.037 41.876 42.059 -0.367 0.000 1.033 60 L HN 0.057 nan 8.230 nan 0.000 0.450 61 Y N -0.598 119.713 120.300 0.018 0.000 2.429 61 Y HA 0.190 4.740 4.550 0.000 0.000 0.342 61 Y C 1.206 177.133 175.900 0.045 0.000 1.004 61 Y CA -1.218 56.922 58.100 0.067 0.000 1.075 61 Y CB 1.232 39.787 38.460 0.159 0.000 1.214 61 Y HN -0.092 nan 8.280 nan 0.000 0.455 62 K N 0.254 120.765 120.400 0.186 0.000 2.288 62 K HA 0.017 4.337 4.320 0.000 0.000 0.201 62 K C -0.455 176.218 176.600 0.121 0.000 1.048 62 K CA 1.066 57.421 56.287 0.113 0.000 0.956 62 K CB -0.193 32.356 32.500 0.083 0.000 0.746 62 K HN 0.753 nan 8.250 nan 0.000 0.461 63 N N -0.992 117.808 118.700 0.167 0.000 2.934 63 N HA 0.196 4.936 4.740 0.000 0.000 0.253 63 N C -0.199 175.411 175.510 0.167 0.000 1.466 63 N CA -1.086 52.045 53.050 0.135 0.000 0.858 63 N CB 0.956 39.506 38.487 0.104 0.000 1.459 63 N HN -0.250 nan 8.380 nan 0.000 0.532 64 R N -0.529 120.053 120.500 0.137 0.000 2.081 64 R HA 0.005 4.345 4.340 0.000 0.000 0.235 64 R C 1.384 177.770 176.300 0.143 0.000 1.131 64 R CA 1.517 57.718 56.100 0.168 0.000 0.960 64 R CB -0.636 29.738 30.300 0.123 0.000 0.856 64 R HN 0.420 nan 8.270 nan 0.000 0.436 65 V N 1.470 121.446 119.914 0.104 0.000 2.332 65 V HA -0.250 3.870 4.120 0.000 0.000 0.248 65 V C 2.031 178.152 176.094 0.044 0.000 1.055 65 V CA 1.860 64.207 62.300 0.079 0.000 1.038 65 V CB -0.414 31.460 31.823 0.085 0.000 0.651 65 V HN 0.374 nan 8.190 nan 0.000 0.450 66 E N -0.710 119.534 120.200 0.073 0.000 2.106 66 E HA -0.201 4.149 4.350 0.000 0.000 0.192 66 E C 2.065 178.546 176.600 -0.199 0.000 0.984 66 E CA 1.363 57.798 56.400 0.058 0.000 0.806 66 E CB -0.210 29.622 29.700 0.220 0.000 0.750 66 E HN 0.649 nan 8.360 nan 0.000 0.458 67 F N 2.770 122.476 119.950 -0.406 0.000 2.102 67 F HA -0.177 4.350 4.527 0.000 0.000 0.298 67 F C 1.550 177.066 175.800 -0.473 0.000 1.105 67 F CA 1.573 59.111 58.000 -0.771 0.000 1.239 67 F CB -0.158 38.643 39.000 -0.333 0.000 0.991 67 F HN -0.144 nan 8.300 nan 0.000 0.474 68 D N -0.128 119.939 120.400 -0.555 0.000 2.144 68 D HA -0.132 4.508 4.640 0.000 0.000 0.199 68 D C 2.476 178.581 176.300 -0.325 0.000 0.984 68 D CA 1.512 55.119 54.000 -0.654 0.000 0.834 68 D CB -0.466 40.109 40.800 -0.375 0.000 0.955 68 D HN 0.287 nan 8.370 nan 0.000 0.465 69 S N 0.432 116.046 115.700 -0.143 0.000 2.382 69 S HA -0.117 4.353 4.470 0.000 0.000 0.228 69 S C 2.105 176.671 174.600 -0.056 0.000 1.027 69 S CA 1.020 59.215 58.200 -0.009 0.000 0.991 69 S CB -0.194 63.022 63.200 0.027 0.000 0.823 69 S HN 0.373 nan 8.310 nan 0.000 0.469 70 A N 1.399 124.105 122.820 -0.191 0.000 1.933 70 A HA -0.035 4.285 4.320 0.000 0.000 0.218 70 A C 2.046 179.534 177.584 -0.160 0.000 1.175 70 A CA 1.104 53.055 52.037 -0.144 0.000 0.628 70 A CB -0.670 18.206 19.000 -0.207 0.000 0.814 70 A HN 0.487 nan 8.150 nan 0.000 0.444 71 I N -0.500 119.862 120.570 -0.347 0.000 2.179 71 I HA -0.241 3.930 4.170 0.000 0.000 0.242 71 I C 2.247 178.342 176.117 -0.035 0.000 1.088 71 I CA 1.901 63.022 61.300 -0.299 0.000 1.357 71 I CB -0.376 37.253 38.000 -0.619 0.000 1.051 71 I HN 0.334 nan 8.210 nan 0.000 0.409 72 D N 0.692 121.170 120.400 0.129 0.000 2.178 72 D HA -0.189 4.451 4.640 0.000 0.000 0.201 72 D C 2.030 178.452 176.300 0.204 0.000 0.980 72 D CA 0.827 55.020 54.000 0.322 0.000 0.842 72 D CB 0.091 41.148 40.800 0.429 0.000 0.948 72 D HN 0.104 nan 8.370 nan 0.000 0.472 73 L N -0.297 121.000 121.223 0.123 0.000 2.017 73 L HA -0.128 4.212 4.340 0.000 0.000 0.208 73 L C 2.283 179.231 176.870 0.130 0.000 1.073 73 L CA 1.259 56.164 54.840 0.109 0.000 0.745 73 L CB -0.433 41.675 42.059 0.082 0.000 0.894 73 L HN -0.007 nan 8.230 nan 0.000 0.432 74 V N -0.429 119.560 119.914 0.127 0.000 2.343 74 V HA -0.318 3.802 4.120 0.000 0.000 0.247 74 V C 2.496 178.740 176.094 0.251 0.000 1.051 74 V CA 1.966 64.382 62.300 0.194 0.000 1.036 74 V CB -0.610 31.278 31.823 0.109 0.000 0.654 74 V HN 0.410 nan 8.190 nan 0.000 0.451 75 L N -0.369 120.949 121.223 0.159 0.000 2.012 75 L HA -0.254 4.086 4.340 0.000 0.000 0.210 75 L C 2.583 179.613 176.870 0.267 0.000 1.073 75 L CA 2.030 56.974 54.840 0.174 0.000 0.748 75 L CB -0.590 41.547 42.059 0.129 0.000 0.891 75 L HN 0.349 nan 8.230 nan 0.000 0.431 76 E N -0.020 120.327 120.200 0.244 0.000 2.107 76 E HA -0.206 4.144 4.350 0.000 0.000 0.191 76 E C 2.076 178.747 176.600 0.118 0.000 0.982 76 E CA 0.698 57.203 56.400 0.175 0.000 0.809 76 E CB 0.116 29.892 29.700 0.126 0.000 0.756 76 E HN 0.342 nan 8.360 nan 0.000 0.459 77 E N -0.778 119.495 120.200 0.121 0.000 2.097 77 E HA -0.197 4.153 4.350 0.000 0.000 0.196 77 E C 0.808 177.342 176.600 -0.110 0.000 1.000 77 E CA 1.045 57.452 56.400 0.012 0.000 0.804 77 E CB -0.031 29.707 29.700 0.063 0.000 0.740 77 E HN 0.266 nan 8.360 nan 0.000 0.454 78 F N -0.462 119.507 119.950 0.032 0.000 2.693 78 F HA 0.179 4.706 4.527 0.000 0.000 0.303 78 F C 0.934 176.754 175.800 0.033 0.000 1.097 78 F CA 0.112 58.126 58.000 0.022 0.000 1.330 78 F CB 0.648 39.653 39.000 0.007 0.000 1.067 78 F HN -0.261 nan 8.300 nan 0.000 0.565 79 S N 1.374 117.170 115.700 0.161 0.000 3.631 79 S HA -0.170 4.300 4.470 0.000 0.000 0.366 79 S C 0.146 174.840 174.600 0.156 0.000 0.993 79 S CA -0.305 57.968 58.200 0.122 0.000 1.167 79 S CB -1.420 61.817 63.200 0.062 0.000 0.909 79 S HN 0.122 nan 8.310 nan 0.000 0.478 80 I N 2.294 122.995 120.570 0.219 0.000 2.529 80 I HA 0.193 4.363 4.170 0.000 0.000 0.284 80 I C 1.449 177.744 176.117 0.298 0.000 1.082 80 I CA 0.132 61.557 61.300 0.209 0.000 1.406 80 I CB 0.921 38.999 38.000 0.129 0.000 1.405 80 I HN 0.354 nan 8.210 nan 0.000 0.548 81 D N 5.545 126.068 120.400 0.205 0.000 2.323 81 D HA 0.237 4.877 4.640 0.000 0.000 0.218 81 D C 0.493 176.967 176.300 0.291 0.000 0.973 81 D CA 1.093 55.218 54.000 0.208 0.000 0.890 81 D CB 1.137 41.998 40.800 0.101 0.000 1.011 81 D HN 0.351 nan 8.370 nan 0.000 0.499 82 I N 0.867 121.546 120.570 0.181 0.000 2.619 82 I HA 0.192 4.362 4.170 0.000 0.000 0.292 82 I C -0.972 175.120 176.117 -0.043 0.000 1.100 82 I CA -0.843 60.528 61.300 0.118 0.000 1.043 82 I CB 3.351 41.391 38.000 0.067 0.000 1.239 82 I HN -0.389 nan 8.210 nan 0.000 0.420 83 V N 4.414 124.263 119.914 -0.107 0.000 2.459 83 V HA 0.386 4.506 4.120 0.000 0.000 0.295 83 V C -0.531 175.502 176.094 -0.102 0.000 1.029 83 V CA -0.494 61.669 62.300 -0.229 0.000 0.874 83 V CB 1.606 33.165 31.823 -0.441 0.000 0.985 83 V HN 0.781 nan 8.190 nan 0.000 0.438 84 C N 5.972 125.206 119.300 -0.111 0.000 2.351 84 C HA 0.583 5.043 4.460 0.000 0.000 0.326 84 C C 0.089 175.100 174.990 0.035 0.000 1.272 84 C CA -0.896 58.120 59.018 -0.004 0.000 1.650 84 C CB 0.605 28.235 27.740 -0.184 0.000 2.257 84 C HN 0.714 nan 8.230 nan 0.000 0.505 85 L N 3.540 124.865 121.223 0.170 0.000 2.257 85 L HA 0.538 4.878 4.340 0.000 0.000 0.290 85 L C 0.473 177.525 176.870 0.303 0.000 1.044 85 L CA 0.047 54.982 54.840 0.158 0.000 0.810 85 L CB 0.634 42.785 42.059 0.154 0.000 1.193 85 L HN 0.823 nan 8.230 nan 0.000 0.425 86 A N 2.711 125.692 122.820 0.268 0.000 2.664 86 A HA 0.591 4.911 4.320 0.000 0.000 0.338 86 A C 0.902 178.616 177.584 0.217 0.000 1.280 86 A CA 0.076 52.302 52.037 0.314 0.000 0.809 86 A CB 0.456 19.607 19.000 0.251 0.000 1.114 86 A HN 0.997 nan 8.150 nan 0.000 0.479 87 G N 0.528 109.439 108.800 0.186 0.000 2.176 87 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 87 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 87 G C -0.067 174.935 174.900 0.170 0.000 1.024 87 G CA 0.347 45.531 45.100 0.140 0.000 0.755 87 G HN 1.162 nan 8.290 nan 0.000 0.507 88 F N 0.820 120.798 119.950 0.045 0.000 2.467 88 F HA 0.632 5.159 4.527 0.000 0.000 0.362 88 F C 1.178 176.990 175.800 0.019 0.000 1.090 88 F CA -1.071 56.948 58.000 0.031 0.000 1.202 88 F CB 0.653 39.671 39.000 0.030 0.000 1.113 88 F HN 0.036 nan 8.300 nan 0.000 0.541 89 M N 5.594 124.860 119.600 -0.557 0.000 2.404 89 M HA 0.223 4.703 4.480 0.000 0.000 0.271 89 M C -0.266 175.707 176.300 -0.544 0.000 1.128 89 M CA 0.177 55.235 55.300 -0.403 0.000 0.982 89 M CB -0.350 32.097 32.600 -0.255 0.000 1.445 89 M HN 0.315 nan 8.290 nan 0.000 0.495 90 R N 0.938 120.869 120.500 -0.948 0.000 2.294 90 R HA 0.523 4.863 4.340 0.000 0.000 0.319 90 R C -0.275 175.914 176.300 -0.184 0.000 0.984 90 R CA -0.559 55.191 56.100 -0.584 0.000 0.861 90 R CB 1.050 31.003 30.300 -0.578 0.000 1.104 90 R HN 0.225 nan 8.270 nan 0.000 0.451 91 I N 4.369 124.890 120.570 -0.082 0.000 2.533 91 I HA 0.018 4.188 4.170 0.000 0.000 0.284 91 I C 0.478 176.652 176.117 0.094 0.000 1.109 91 I CA 0.057 61.377 61.300 0.033 0.000 1.412 91 I CB 0.394 38.403 38.000 0.015 0.000 1.396 91 I HN 0.230 nan 8.210 nan 0.000 0.543 92 L N 6.196 127.508 121.223 0.149 0.000 2.357 92 L HA 0.289 4.630 4.340 0.000 0.000 0.273 92 L C 0.706 177.669 176.870 0.154 0.000 1.080 92 L CA -0.421 54.507 54.840 0.145 0.000 0.803 92 L CB 1.333 43.503 42.059 0.184 0.000 1.174 92 L HN 0.681 nan 8.230 nan 0.000 0.443 93 S N 0.994 116.781 115.700 0.145 0.000 2.584 93 S HA 0.139 4.609 4.470 0.000 0.000 0.270 93 S C 1.297 176.005 174.600 0.181 0.000 1.346 93 S CA -0.245 58.043 58.200 0.146 0.000 1.018 93 S CB 1.230 64.507 63.200 0.129 0.000 0.899 93 S HN 0.804 nan 8.310 nan 0.000 0.542 94 G N 1.681 110.561 108.800 0.133 0.000 2.529 94 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 94 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 94 G C -1.010 173.967 174.900 0.129 0.000 1.177 94 G CA 1.044 46.215 45.100 0.117 0.000 0.773 94 G HN 0.677 nan 8.290 nan 0.000 0.573 95 P HA -0.070 nan 4.420 nan 0.000 0.217 95 P C 1.559 178.956 177.300 0.162 0.000 1.150 95 P CA 0.581 63.749 63.100 0.113 0.000 0.832 95 P CB -0.118 31.644 31.700 0.104 0.000 0.787 96 F N 0.148 120.156 119.950 0.097 0.000 2.102 96 F HA -0.187 4.340 4.527 0.000 0.000 0.298 96 F C 2.049 177.985 175.800 0.227 0.000 1.105 96 F CA 1.374 59.475 58.000 0.169 0.000 1.239 96 F CB -0.776 38.294 39.000 0.117 0.000 0.991 96 F HN -0.313 nan 8.300 nan 0.000 0.474 97 V N 0.224 120.326 119.914 0.313 0.000 2.343 97 V HA -0.333 3.788 4.120 0.000 0.000 0.247 97 V C 2.283 178.434 176.094 0.095 0.000 1.051 97 V CA 2.246 64.677 62.300 0.219 0.000 1.036 97 V CB -0.779 31.170 31.823 0.209 0.000 0.654 97 V HN 0.385 nan 8.190 nan 0.000 0.451 98 Q N -0.166 119.667 119.800 0.056 0.000 2.030 98 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 98 Q C 2.367 178.312 176.000 -0.091 0.000 0.986 98 Q CA 2.172 57.969 55.803 -0.009 0.000 0.843 98 Q CB -0.297 28.438 28.738 -0.005 0.000 0.904 98 Q HN 0.596 nan 8.270 nan 0.000 0.420 99 K N -0.024 120.288 120.400 -0.147 0.000 2.044 99 K HA -0.197 4.123 4.320 0.000 0.000 0.210 99 K C 0.994 177.279 176.600 -0.525 0.000 1.049 99 K CA 1.593 57.667 56.287 -0.355 0.000 0.927 99 K CB -0.125 32.117 32.500 -0.429 0.000 0.713 99 K HN 0.248 nan 8.250 nan 0.000 0.443 100 W N 1.914 123.034 121.300 -0.300 0.000 3.388 100 W HA 0.184 4.844 4.660 0.000 0.000 0.324 100 W C 0.038 176.476 176.519 -0.135 0.000 1.250 100 W CA -0.631 56.559 57.345 -0.258 0.000 1.809 100 W CB -0.264 28.957 29.460 -0.399 0.000 1.083 100 W HN 0.109 nan 8.180 nan 0.000 0.685 101 N N 1.024 119.717 118.700 -0.011 0.000 2.365 101 N HA 0.040 4.780 4.740 0.000 0.000 0.265 101 N C 1.310 176.756 175.510 -0.107 0.000 1.288 101 N CA 1.561 54.586 53.050 -0.040 0.000 0.869 101 N CB 0.427 38.866 38.487 -0.079 0.000 1.071 101 N HN 0.380 nan 8.380 nan 0.000 0.480 102 G N 3.217 111.898 108.800 -0.199 0.000 2.179 102 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 102 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 102 G C 0.615 175.508 174.900 -0.012 0.000 0.977 102 G CA 0.151 44.997 45.100 -0.424 0.000 0.641 102 G HN 0.643 nan 8.290 nan 0.000 0.533 103 K N -1.046 119.463 120.400 0.182 0.000 2.477 103 K HA 0.398 4.718 4.320 0.000 0.000 0.208 103 K C 0.389 177.180 176.600 0.319 0.000 1.117 103 K CA -0.021 56.438 56.287 0.287 0.000 1.039 103 K CB 0.874 33.548 32.500 0.290 0.000 0.937 103 K HN 0.526 nan 8.250 nan 0.000 0.570 104 M N 2.067 121.864 119.600 0.328 0.000 2.253 104 M HA 0.410 4.890 4.480 0.000 0.000 0.314 104 M C -1.612 174.803 176.300 0.191 0.000 1.019 104 M CA -0.629 54.794 55.300 0.204 0.000 0.932 104 M CB 1.137 33.836 32.600 0.166 0.000 1.606 104 M HN -0.123 nan 8.290 nan 0.000 0.430 105 L N 3.130 124.399 121.223 0.078 0.000 2.342 105 L HA 0.674 5.014 4.340 0.000 0.000 0.271 105 L C -0.842 176.004 176.870 -0.041 0.000 1.008 105 L CA -1.013 53.810 54.840 -0.029 0.000 0.818 105 L CB 1.915 43.984 42.059 0.018 0.000 1.296 105 L HN 0.696 nan 8.230 nan 0.000 0.427 106 N N 1.141 119.639 118.700 -0.338 0.000 2.240 106 N HA 0.558 5.298 4.740 0.000 0.000 0.302 106 N C -1.458 173.678 175.510 -0.623 0.000 1.106 106 N CA -0.553 52.260 53.050 -0.395 0.000 0.778 106 N CB 2.216 40.463 38.487 -0.400 0.000 1.431 106 N HN 0.581 nan 8.380 nan 0.000 0.479 107 I N 2.069 122.239 120.570 -0.666 0.000 2.336 107 I HA 0.363 4.533 4.170 0.000 0.000 0.292 107 I C -1.102 174.930 176.117 -0.141 0.000 0.991 107 I CA -0.285 60.639 61.300 -0.627 0.000 1.227 107 I CB 0.487 37.906 38.000 -0.968 0.000 1.366 107 I HN 0.702 nan 8.210 nan 0.000 0.466 108 H N 8.226 127.232 119.070 -0.107 0.000 2.609 108 H HA 0.573 5.129 4.556 0.000 0.000 0.344 108 H C -2.497 172.807 175.328 -0.041 0.000 1.040 108 H CA -2.218 53.819 56.048 -0.018 0.000 1.216 108 H CB 2.150 31.957 29.762 0.074 0.000 1.529 108 H HN 0.348 nan 8.280 nan 0.000 0.519 109 P HA 0.101 nan 4.420 nan 0.000 0.220 109 P C -1.093 175.989 177.300 -0.363 0.000 1.778 109 P CA 0.030 62.905 63.100 -0.375 0.000 0.912 109 P CB -0.303 31.144 31.700 -0.422 0.000 1.861 110 S N -0.154 115.472 115.700 -0.123 0.000 2.625 110 S HA 0.446 4.916 4.470 0.000 0.000 0.271 110 S C -0.713 173.994 174.600 0.179 0.000 1.161 110 S CA -0.937 57.343 58.200 0.133 0.000 0.820 110 S CB 0.841 64.228 63.200 0.313 0.000 1.137 110 S HN -0.011 nan 8.310 nan 0.000 0.470 111 L N 2.362 123.670 121.223 0.141 0.000 2.401 111 L HA 0.319 4.659 4.340 0.000 0.000 0.283 111 L C -0.198 176.684 176.870 0.021 0.000 1.151 111 L CA -0.461 54.423 54.840 0.072 0.000 0.942 111 L CB -0.403 41.683 42.059 0.045 0.000 1.283 111 L HN 0.531 nan 8.230 nan 0.000 0.442 112 L N 5.484 126.720 121.223 0.022 0.000 2.506 112 L HA 0.034 4.374 4.340 0.000 0.000 0.281 112 L C -0.863 175.959 176.870 -0.080 0.000 1.228 112 L CA -0.940 53.857 54.840 -0.072 0.000 0.850 112 L CB 0.262 42.232 42.059 -0.149 0.000 1.110 112 L HN 0.426 nan 8.230 nan 0.000 0.496 113 P HA 0.042 nan 4.420 nan 0.000 0.253 113 P C 0.085 177.273 177.300 -0.186 0.000 1.260 113 P CA -0.003 63.012 63.100 -0.142 0.000 0.800 113 P CB 0.403 32.032 31.700 -0.118 0.000 1.162 114 S N 0.905 116.453 115.700 -0.253 0.000 2.564 114 S HA 0.243 4.713 4.470 0.000 0.000 0.278 114 S C 0.010 174.417 174.600 -0.322 0.000 1.333 114 S CA -0.023 57.857 58.200 -0.533 0.000 1.048 114 S CB -0.590 62.079 63.200 -0.886 0.000 0.900 114 S HN 0.139 nan 8.310 nan 0.000 0.505 115 F N -0.201 119.764 119.950 0.024 0.000 2.983 115 F HA -0.184 4.343 4.527 0.000 0.000 0.288 115 F C 0.503 176.378 175.800 0.125 0.000 0.980 115 F CA -0.131 57.902 58.000 0.056 0.000 0.965 115 F CB -2.216 36.813 39.000 0.048 0.000 0.967 115 F HN 0.464 nan 8.300 nan 0.000 0.800 116 K N 0.624 121.093 120.400 0.115 0.000 2.319 116 K HA 0.523 4.843 4.320 0.000 0.000 0.265 116 K C 0.989 177.653 176.600 0.107 0.000 1.000 116 K CA 0.431 56.703 56.287 -0.025 0.000 0.943 116 K CB 0.552 32.990 32.500 -0.103 0.000 0.950 116 K HN 0.737 nan 8.250 nan 0.000 0.485 117 G N -0.096 108.776 108.800 0.119 0.000 2.555 117 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 117 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 117 G C 0.323 175.325 174.900 0.171 0.000 1.275 117 G CA -0.215 44.955 45.100 0.117 0.000 0.871 117 G HN 0.570 nan 8.290 nan 0.000 0.603 118 S N -0.779 114.965 115.700 0.073 0.000 2.562 118 S HA 0.020 4.490 4.470 0.000 0.000 0.221 118 S C 1.123 175.706 174.600 -0.028 0.000 0.975 118 S CA 1.223 59.438 58.200 0.026 0.000 0.918 118 S CB -0.122 63.078 63.200 0.001 0.000 0.772 118 S HN 1.642 nan 8.310 nan 0.000 0.531 119 N N 1.146 119.834 118.700 -0.021 0.000 2.635 119 N HA 0.458 5.198 4.740 0.000 0.000 0.307 119 N C 0.816 176.268 175.510 -0.098 0.000 1.433 119 N CA 0.127 53.146 53.050 -0.052 0.000 0.973 119 N CB 0.327 38.799 38.487 -0.026 0.000 1.304 119 N HN 0.259 nan 8.380 nan 0.000 0.507 120 A N 0.691 123.403 122.820 -0.181 0.000 1.908 120 A HA -0.204 4.116 4.320 0.000 0.000 0.218 120 A C 1.722 179.108 177.584 -0.331 0.000 1.181 120 A CA 1.170 53.075 52.037 -0.220 0.000 0.627 120 A CB -0.769 18.040 19.000 -0.318 0.000 0.818 120 A HN 0.487 nan 8.150 nan 0.000 0.445 121 H N -0.614 118.355 119.070 -0.169 0.000 2.353 121 H HA -0.129 4.427 4.556 0.000 0.000 0.300 121 H C 2.068 177.271 175.328 -0.207 0.000 1.090 121 H CA 1.663 57.601 56.048 -0.184 0.000 1.327 121 H CB -0.477 29.210 29.762 -0.124 0.000 1.383 121 H HN 0.822 nan 8.280 nan 0.000 0.508 122 E N 1.152 121.324 120.200 -0.047 0.000 2.077 122 E HA -0.196 4.154 4.350 0.000 0.000 0.193 122 E C 1.986 178.491 176.600 -0.159 0.000 0.989 122 E CA 1.021 57.374 56.400 -0.078 0.000 0.800 122 E CB 0.126 29.798 29.700 -0.047 0.000 0.746 122 E HN 0.529 nan 8.360 nan 0.000 0.452 123 Q N 0.147 119.808 119.800 -0.233 0.000 2.061 123 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 123 Q C 2.309 177.881 176.000 -0.714 0.000 0.984 123 Q CA 1.574 57.166 55.803 -0.350 0.000 0.846 123 Q CB -0.253 28.328 28.738 -0.262 0.000 0.902 123 Q HN 0.388 nan 8.270 nan 0.000 0.421 124 A N 0.920 123.106 122.820 -1.056 0.000 1.908 124 A HA -0.174 4.146 4.320 0.000 0.000 0.218 124 A C 2.098 179.467 177.584 -0.359 0.000 1.181 124 A CA 1.238 52.670 52.037 -1.008 0.000 0.627 124 A CB -0.713 17.927 19.000 -0.600 0.000 0.818 124 A HN 0.286 nan 8.150 nan 0.000 0.445 125 L N -0.958 120.124 121.223 -0.235 0.000 2.056 125 L HA -0.181 4.159 4.340 0.000 0.000 0.207 125 L C 2.674 179.491 176.870 -0.089 0.000 1.078 125 L CA 1.764 56.533 54.840 -0.117 0.000 0.749 125 L CB -0.447 41.560 42.059 -0.085 0.000 0.901 125 L HN 0.631 nan 8.230 nan 0.000 0.433 126 E N -0.322 119.816 120.200 -0.103 0.000 2.106 126 E HA -0.199 4.151 4.350 0.000 0.000 0.192 126 E C 1.889 178.475 176.600 -0.023 0.000 0.984 126 E CA 1.666 58.033 56.400 -0.054 0.000 0.806 126 E CB 0.124 29.794 29.700 -0.050 0.000 0.750 126 E HN 0.350 nan 8.360 nan 0.000 0.458 127 T N -0.881 113.658 114.554 -0.026 0.000 2.904 127 T HA 0.054 4.404 4.350 0.000 0.000 0.267 127 T C 1.191 175.929 174.700 0.063 0.000 1.059 127 T CA 1.083 63.224 62.100 0.069 0.000 1.137 127 T CB -0.045 68.960 68.868 0.229 0.000 0.879 127 T HN 0.495 nan 8.240 nan 0.000 0.467 128 G N 1.667 110.483 108.800 0.028 0.000 2.132 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 128 G C 0.289 175.222 174.900 0.055 0.000 1.000 128 G CA -0.015 45.102 45.100 0.029 0.000 0.693 128 G HN 0.929 nan 8.290 nan 0.000 0.515 129 V N -1.159 118.812 119.914 0.095 0.000 3.032 129 V HA 0.607 4.727 4.120 0.000 0.000 0.307 129 V C 1.510 177.644 176.094 0.066 0.000 1.097 129 V CA 1.422 63.791 62.300 0.115 0.000 1.191 129 V CB 1.051 33.005 31.823 0.218 0.000 0.964 129 V HN 1.123 nan 8.190 nan 0.000 0.494 130 T N 0.102 114.690 114.554 0.057 0.000 3.044 130 T HA 0.294 4.644 4.350 0.000 0.000 0.250 130 T C 0.347 175.072 174.700 0.043 0.000 1.081 130 T CA 0.248 62.371 62.100 0.038 0.000 1.040 130 T CB 0.070 68.955 68.868 0.027 0.000 0.962 130 T HN 0.655 nan 8.240 nan 0.000 0.506 131 V N 1.305 121.257 119.914 0.063 0.000 2.483 131 V HA 0.646 4.766 4.120 0.000 0.000 0.297 131 V C 0.040 176.197 176.094 0.105 0.000 1.027 131 V CA -0.613 61.726 62.300 0.065 0.000 0.855 131 V CB 1.559 33.412 31.823 0.050 0.000 0.995 131 V HN 0.459 nan 8.190 nan 0.000 0.424 132 T N 2.707 117.321 114.554 0.101 0.000 2.572 132 T HA 0.969 5.319 4.350 0.000 0.000 0.244 132 T C 0.038 174.800 174.700 0.103 0.000 0.860 132 T CA 0.233 62.420 62.100 0.144 0.000 1.125 132 T CB 1.790 70.755 68.868 0.161 0.000 1.491 132 T HN 1.247 nan 8.240 nan 0.000 0.532 133 G N -0.643 108.221 108.800 0.106 0.000 2.360 133 G HA2 0.436 4.396 3.960 0.000 0.000 0.276 133 G HA3 0.436 4.396 3.960 0.000 0.000 0.276 133 G C -0.995 173.943 174.900 0.064 0.000 1.256 133 G CA 0.062 45.206 45.100 0.073 0.000 0.890 133 G HN 1.540 nan 8.290 nan 0.000 0.486 134 C N -1.924 117.404 119.300 0.047 0.000 3.090 134 C HA 0.978 5.438 4.460 0.000 0.000 0.305 134 C C -0.277 174.740 174.990 0.046 0.000 1.292 134 C CA -0.624 58.412 59.018 0.030 0.000 1.482 134 C CB 1.225 28.962 27.740 -0.004 0.000 1.897 134 C HN 1.068 nan 8.230 nan 0.000 0.469 135 T N 1.413 116.003 114.554 0.059 0.000 2.921 135 T HA 0.582 4.932 4.350 0.000 0.000 0.297 135 T C -0.764 173.955 174.700 0.033 0.000 1.013 135 T CA -0.334 61.812 62.100 0.076 0.000 0.990 135 T CB 1.608 70.552 68.868 0.128 0.000 1.023 135 T HN 0.763 nan 8.240 nan 0.000 0.447 136 V N 4.768 124.667 119.914 -0.025 0.000 2.370 136 V HA 0.544 4.664 4.120 0.000 0.000 0.279 136 V C -0.220 175.845 176.094 -0.049 0.000 1.029 136 V CA -0.683 61.532 62.300 -0.142 0.000 0.870 136 V CB 0.419 32.154 31.823 -0.146 0.000 0.984 136 V HN 1.069 nan 8.190 nan 0.000 0.451 137 H N 2.144 121.128 119.070 -0.143 0.000 2.821 137 H HA 0.710 5.266 4.556 0.000 0.000 0.373 137 H C -1.095 174.167 175.328 -0.109 0.000 1.165 137 H CA -1.107 54.879 56.048 -0.104 0.000 1.154 137 H CB 0.963 30.713 29.762 -0.020 0.000 1.765 137 H HN 0.321 nan 8.280 nan 0.000 0.549 138 F N 1.162 121.162 119.950 0.083 0.000 2.553 138 F HA 0.183 4.710 4.527 0.000 0.000 0.356 138 F C 0.350 176.229 175.800 0.131 0.000 1.142 138 F CA -0.233 57.801 58.000 0.056 0.000 1.322 138 F CB 0.676 39.718 39.000 0.070 0.000 1.126 138 F HN 0.342 nan 8.300 nan 0.000 0.599 139 V N 4.003 124.093 119.914 0.294 0.000 2.427 139 V HA 0.513 4.633 4.120 0.000 0.000 0.268 139 V C 0.431 176.670 176.094 0.240 0.000 1.046 139 V CA -0.502 61.950 62.300 0.254 0.000 0.970 139 V CB 0.312 32.248 31.823 0.189 0.000 1.001 139 V HN 0.893 nan 8.190 nan 0.000 0.476 140 A N 3.555 126.506 122.820 0.219 0.000 2.282 140 A HA 0.579 4.899 4.320 0.000 0.000 0.324 140 A C 1.106 178.767 177.584 0.129 0.000 1.119 140 A CA -0.412 51.712 52.037 0.144 0.000 0.880 140 A CB 0.828 19.894 19.000 0.109 0.000 1.294 140 A HN 0.835 nan 8.150 nan 0.000 0.493 141 E N -0.047 120.212 120.200 0.098 0.000 2.038 141 E HA -0.200 4.150 4.350 0.000 0.000 0.195 141 E C -0.165 176.480 176.600 0.074 0.000 1.000 141 E CA 1.288 57.742 56.400 0.090 0.000 0.803 141 E CB -0.042 29.700 29.700 0.070 0.000 0.750 141 E HN 0.690 nan 8.360 nan 0.000 0.448 142 D N 0.305 120.737 120.400 0.053 0.000 2.434 142 D HA -0.019 4.621 4.640 0.000 0.000 0.252 142 D C -0.955 175.361 176.300 0.026 0.000 1.185 142 D CA 0.017 54.034 54.000 0.029 0.000 0.886 142 D CB 0.828 41.634 40.800 0.010 0.000 1.148 142 D HN -0.167 nan 8.370 nan 0.000 0.483 143 V N 5.056 124.980 119.914 0.016 0.000 2.599 143 V HA -0.031 4.089 4.120 0.000 0.000 0.300 143 V C 0.663 176.717 176.094 -0.067 0.000 1.034 143 V CA 0.027 62.334 62.300 0.013 0.000 1.115 143 V CB 0.690 32.521 31.823 0.012 0.000 0.934 143 V HN 0.725 nan 8.190 nan 0.000 0.485 144 D N 3.249 123.592 120.400 -0.095 0.000 2.837 144 D HA -0.223 4.417 4.640 0.000 0.000 0.230 144 D C 0.760 176.798 176.300 -0.437 0.000 1.152 144 D CA 1.340 55.108 54.000 -0.387 0.000 0.736 144 D CB -0.793 39.735 40.800 -0.454 0.000 1.084 144 D HN 0.874 nan 8.370 nan 0.000 0.429 145 A N -0.859 121.803 122.820 -0.264 0.000 2.551 145 A HA 0.548 4.868 4.320 0.000 0.000 0.252 145 A C 1.314 178.850 177.584 -0.078 0.000 1.199 145 A CA 0.597 52.532 52.037 -0.169 0.000 0.972 145 A CB 0.609 19.558 19.000 -0.086 0.000 1.153 145 A HN 0.305 nan 8.150 nan 0.000 0.559 146 G N -0.559 108.239 108.800 -0.003 0.000 2.653 146 G HA2 0.404 4.364 3.960 0.000 0.000 0.265 146 G HA3 0.404 4.364 3.960 0.000 0.000 0.265 146 G C -0.205 174.797 174.900 0.170 0.000 1.237 146 G CA -0.308 44.889 45.100 0.162 0.000 0.946 146 G HN 0.207 nan 8.290 nan 0.000 0.522 147 Q N -0.515 119.438 119.800 0.255 0.000 2.313 147 Q HA 0.158 4.498 4.340 0.000 0.000 0.266 147 Q C 0.273 176.429 176.000 0.261 0.000 0.989 147 Q CA 0.195 56.145 55.803 0.246 0.000 0.890 147 Q CB 1.540 30.444 28.738 0.277 0.000 1.200 147 Q HN 0.357 nan 8.270 nan 0.000 0.396 148 I N 3.676 124.349 120.570 0.171 0.000 2.471 148 I HA -0.035 4.136 4.170 0.000 0.000 0.286 148 I C 1.332 177.527 176.117 0.131 0.000 1.079 148 I CA 0.139 61.519 61.300 0.135 0.000 1.398 148 I CB 0.504 38.559 38.000 0.092 0.000 1.403 148 I HN 0.589 nan 8.210 nan 0.000 0.530 149 I N 6.014 126.616 120.570 0.053 0.000 2.681 149 I HA 0.135 4.305 4.170 0.000 0.000 0.247 149 I C 0.296 176.491 176.117 0.130 0.000 1.091 149 I CA 0.658 61.976 61.300 0.029 0.000 1.442 149 I CB 0.175 38.063 38.000 -0.186 0.000 1.219 149 I HN 0.337 nan 8.210 nan 0.000 0.451 150 L N -0.055 121.218 121.223 0.083 0.000 2.376 150 L HA 0.518 4.858 4.340 0.000 0.000 0.258 150 L C -1.246 175.669 176.870 0.075 0.000 1.013 150 L CA -0.638 54.268 54.840 0.109 0.000 0.822 150 L CB 2.291 44.416 42.059 0.109 0.000 1.388 150 L HN 0.113 nan 8.230 nan 0.000 0.413 151 Q N 0.759 120.603 119.800 0.073 0.000 2.456 151 Q HA 0.544 4.884 4.340 0.000 0.000 0.284 151 Q C -1.612 174.419 176.000 0.051 0.000 1.061 151 Q CA -0.842 54.995 55.803 0.056 0.000 0.799 151 Q CB 3.579 32.348 28.738 0.052 0.000 1.445 151 Q HN 0.495 nan 8.270 nan 0.000 0.411 152 E N 0.551 120.778 120.200 0.044 0.000 2.278 152 E HA 0.599 4.949 4.350 0.000 0.000 0.272 152 E C -1.644 174.978 176.600 0.037 0.000 0.890 152 E CA -0.514 55.910 56.400 0.039 0.000 0.770 152 E CB 1.628 31.351 29.700 0.038 0.000 1.212 152 E HN 0.700 nan 8.360 nan 0.000 0.415 153 A N 2.921 125.761 122.820 0.033 0.000 2.371 153 A HA 0.569 4.889 4.320 0.000 0.000 0.257 153 A C -0.664 176.938 177.584 0.030 0.000 1.089 153 A CA -0.343 51.715 52.037 0.035 0.000 0.794 153 A CB 0.913 19.931 19.000 0.030 0.000 1.029 153 A HN 0.363 nan 8.150 nan 0.000 0.488 154 V N 4.280 124.215 119.914 0.034 0.000 2.686 154 V HA 0.431 4.551 4.120 0.000 0.000 0.306 154 V C -2.386 173.723 176.094 0.025 0.000 1.065 154 V CA -1.403 60.911 62.300 0.023 0.000 0.894 154 V CB 2.170 34.004 31.823 0.020 0.000 1.004 154 V HN 0.889 nan 8.190 nan 0.000 0.424 155 P HA 0.212 nan 4.420 nan 0.000 0.271 155 P C -0.688 176.615 177.300 0.006 0.000 1.218 155 P CA -0.017 63.091 63.100 0.013 0.000 0.780 155 P CB 1.221 32.925 31.700 0.006 0.000 0.901 156 V N 4.067 123.987 119.914 0.010 0.000 2.407 156 V HA 0.214 4.334 4.120 0.000 0.000 0.278 156 V C 0.838 176.927 176.094 -0.008 0.000 1.037 156 V CA -0.336 61.962 62.300 -0.003 0.000 0.900 156 V CB 0.632 32.457 31.823 0.004 0.000 0.983 156 V HN 0.450 nan 8.190 nan 0.000 0.459 157 K N 3.843 124.232 120.400 -0.018 0.000 2.143 157 K HA 0.510 4.830 4.320 0.000 0.000 0.272 157 K C -0.122 176.467 176.600 -0.017 0.000 1.001 157 K CA -0.846 55.432 56.287 -0.016 0.000 0.915 157 K CB 1.170 33.658 32.500 -0.020 0.000 1.047 157 K HN 0.506 nan 8.250 nan 0.000 0.458 158 R N 0.345 120.838 120.500 -0.012 0.000 2.537 158 R HA 0.005 4.345 4.340 0.000 0.000 0.281 158 R C 1.070 177.360 176.300 -0.016 0.000 0.988 158 R CA 1.411 57.504 56.100 -0.012 0.000 1.077 158 R CB -0.138 30.157 30.300 -0.008 0.000 0.932 158 R HN 0.996 nan 8.270 nan 0.000 0.409 159 G N 1.605 110.393 108.800 -0.019 0.000 2.159 159 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 159 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 159 G C -0.266 174.617 174.900 -0.028 0.000 0.977 159 G CA -0.022 45.065 45.100 -0.021 0.000 0.652 159 G HN 0.620 nan 8.290 nan 0.000 0.531 160 D N 1.508 121.887 120.400 -0.034 0.000 2.472 160 D HA 0.440 5.080 4.640 0.000 0.000 0.237 160 D C 1.426 177.696 176.300 -0.051 0.000 1.141 160 D CA 1.363 55.335 54.000 -0.048 0.000 0.875 160 D CB 0.952 41.718 40.800 -0.057 0.000 1.192 160 D HN 0.537 nan 8.370 nan 0.000 0.450 161 T N -2.004 112.515 114.554 -0.058 0.000 2.910 161 T HA 0.307 4.657 4.350 0.000 0.000 0.279 161 T C 1.530 176.180 174.700 -0.083 0.000 0.989 161 T CA -0.872 61.193 62.100 -0.058 0.000 0.968 161 T CB 0.674 69.513 68.868 -0.048 0.000 1.135 161 T HN 0.028 nan 8.240 nan 0.000 0.562 162 V N 1.153 121.024 119.914 -0.071 0.000 2.332 162 V HA -0.145 3.975 4.120 0.000 0.000 0.248 162 V C 3.115 179.126 176.094 -0.140 0.000 1.055 162 V CA 2.462 64.710 62.300 -0.086 0.000 1.038 162 V CB -1.642 30.164 31.823 -0.028 0.000 0.651 162 V HN 1.057 nan 8.190 nan 0.000 0.450 163 A N 0.731 123.495 122.820 -0.093 0.000 1.883 163 A HA -0.265 4.055 4.320 0.000 0.000 0.217 163 A C 2.523 180.037 177.584 -0.117 0.000 1.186 163 A CA 2.874 54.858 52.037 -0.090 0.000 0.624 163 A CB -1.086 17.882 19.000 -0.054 0.000 0.822 163 A HN 0.651 nan 8.150 nan 0.000 0.444 164 T N -2.255 112.234 114.554 -0.107 0.000 2.857 164 T HA -0.070 4.281 4.350 0.000 0.000 0.266 164 T C 1.781 176.395 174.700 -0.145 0.000 1.048 164 T CA 1.357 63.396 62.100 -0.101 0.000 1.139 164 T CB -0.450 68.375 68.868 -0.071 0.000 0.874 164 T HN 0.176 nan 8.240 nan 0.000 0.455 165 L N 1.651 122.756 121.223 -0.197 0.000 2.017 165 L HA 0.080 4.420 4.340 0.000 0.000 0.208 165 L C 2.806 179.402 176.870 -0.457 0.000 1.073 165 L CA 1.936 56.613 54.840 -0.272 0.000 0.745 165 L CB -1.289 40.609 42.059 -0.268 0.000 0.894 165 L HN 0.380 nan 8.230 nan 0.000 0.432 166 S N -0.873 114.445 115.700 -0.636 0.000 2.365 166 S HA -0.223 4.247 4.470 0.000 0.000 0.225 166 S C 1.940 176.397 174.600 -0.238 0.000 1.039 166 S CA 1.540 59.380 58.200 -0.601 0.000 1.033 166 S CB -0.322 62.691 63.200 -0.311 0.000 0.887 166 S HN 0.554 nan 8.310 nan 0.000 0.447 167 E N 0.859 120.958 120.200 -0.168 0.000 2.058 167 E HA -0.143 4.207 4.350 0.000 0.000 0.194 167 E C 2.273 178.810 176.600 -0.105 0.000 0.997 167 E CA 0.925 57.265 56.400 -0.101 0.000 0.801 167 E CB -0.467 29.192 29.700 -0.069 0.000 0.746 167 E HN 0.543 nan 8.360 nan 0.000 0.450 168 R N 0.569 121.002 120.500 -0.111 0.000 2.081 168 R HA -0.097 4.243 4.340 0.000 0.000 0.235 168 R C 2.327 178.577 176.300 -0.084 0.000 1.131 168 R CA 1.187 57.237 56.100 -0.084 0.000 0.960 168 R CB -0.052 30.205 30.300 -0.072 0.000 0.856 168 R HN 0.010 nan 8.270 nan 0.000 0.436 169 V N 1.230 121.091 119.914 -0.088 0.000 2.427 169 V HA -0.212 3.908 4.120 0.000 0.000 0.248 169 V C 2.117 178.156 176.094 -0.092 0.000 1.051 169 V CA 1.730 64.007 62.300 -0.038 0.000 1.048 169 V CB -0.392 31.483 31.823 0.086 0.000 0.666 169 V HN 0.346 nan 8.190 nan 0.000 0.456 170 K N -0.072 120.240 120.400 -0.148 0.000 2.103 170 K HA -0.145 4.175 4.320 0.000 0.000 0.207 170 K C 2.083 178.295 176.600 -0.647 0.000 1.048 170 K CA 1.378 57.467 56.287 -0.330 0.000 0.930 170 K CB -0.333 32.017 32.500 -0.249 0.000 0.716 170 K HN 0.376 nan 8.250 nan 0.000 0.444 171 L N 0.263 121.273 121.223 -0.355 0.000 2.079 171 L HA -0.228 4.112 4.340 0.000 0.000 0.210 171 L C 2.555 179.347 176.870 -0.131 0.000 1.081 171 L CA 1.274 55.980 54.840 -0.223 0.000 0.752 171 L CB -0.600 41.416 42.059 -0.072 0.000 0.896 171 L HN 0.241 nan 8.230 nan 0.000 0.433 172 A N -0.238 122.523 122.820 -0.099 0.000 1.897 172 A HA -0.172 4.148 4.320 0.000 0.000 0.215 172 A C 2.131 179.712 177.584 -0.004 0.000 1.181 172 A CA 1.209 53.230 52.037 -0.026 0.000 0.620 172 A CB -0.355 18.639 19.000 -0.010 0.000 0.821 172 A HN 0.422 nan 8.150 nan 0.000 0.443 173 E N -0.629 119.539 120.200 -0.053 0.000 2.130 173 E HA -0.238 4.112 4.350 0.000 0.000 0.196 173 E C 1.739 178.456 176.600 0.195 0.000 0.998 173 E CA 1.421 57.840 56.400 0.033 0.000 0.806 173 E CB -0.333 29.369 29.700 0.004 0.000 0.738 173 E HN 0.694 nan 8.360 nan 0.000 0.459 174 H N 0.461 119.588 119.070 0.094 0.000 2.521 174 H HA 0.016 4.572 4.556 0.000 0.000 0.286 174 H C 1.636 177.012 175.328 0.079 0.000 1.034 174 H CA 0.800 56.902 56.048 0.089 0.000 1.278 174 H CB 0.078 29.874 29.762 0.057 0.000 1.386 174 H HN 0.130 nan 8.280 nan 0.000 0.567 175 K N 0.151 120.660 120.400 0.182 0.000 2.078 175 K HA 0.066 4.386 4.320 0.000 0.000 0.203 175 K C 2.170 178.846 176.600 0.127 0.000 1.043 175 K CA 1.068 57.430 56.287 0.125 0.000 0.960 175 K CB 0.208 32.761 32.500 0.088 0.000 0.761 175 K HN 0.261 nan 8.250 nan 0.000 0.448 176 I N -1.873 118.775 120.570 0.130 0.000 2.584 176 I HA -0.068 4.103 4.170 0.000 0.000 0.255 176 I C 2.074 178.308 176.117 0.195 0.000 1.145 176 I CA 0.740 62.116 61.300 0.127 0.000 1.462 176 I CB -0.254 37.798 38.000 0.087 0.000 1.102 176 I HN -0.091 nan 8.210 nan 0.000 0.433 177 F N 3.200 123.169 119.950 0.033 0.000 2.075 177 F HA 0.039 4.566 4.527 0.000 0.000 0.297 177 F C -0.366 175.430 175.800 -0.006 0.000 1.113 177 F CA 1.038 59.044 58.000 0.010 0.000 1.218 177 F CB -2.064 36.954 39.000 0.030 0.000 0.984 177 F HN 0.067 nan 8.300 nan 0.000 0.472 178 P HA -0.136 nan 4.420 nan 0.000 0.215 178 P C 1.639 178.953 177.300 0.024 0.000 1.153 178 P CA 2.434 65.530 63.100 -0.008 0.000 0.853 178 P CB -0.322 31.378 31.700 0.000 0.000 0.788 179 A N 0.014 122.874 122.820 0.066 0.000 1.908 179 A HA -0.137 4.183 4.320 0.000 0.000 0.218 179 A C 2.330 179.938 177.584 0.041 0.000 1.181 179 A CA 2.241 54.313 52.037 0.058 0.000 0.627 179 A CB -1.599 17.450 19.000 0.082 0.000 0.818 179 A HN 0.207 nan 8.150 nan 0.000 0.445 180 A N -0.648 122.209 122.820 0.063 0.000 1.897 180 A HA 0.054 4.374 4.320 0.000 0.000 0.215 180 A C 2.095 179.662 177.584 -0.028 0.000 1.181 180 A CA 1.566 53.609 52.037 0.011 0.000 0.620 180 A CB -0.596 18.425 19.000 0.035 0.000 0.821 180 A HN 0.694 nan 8.150 nan 0.000 0.443 181 L N -0.289 120.932 121.223 -0.003 0.000 2.012 181 L HA -0.225 4.116 4.340 0.000 0.000 0.210 181 L C 2.351 179.190 176.870 -0.052 0.000 1.073 181 L CA 2.289 57.095 54.840 -0.056 0.000 0.748 181 L CB -0.699 41.281 42.059 -0.131 0.000 0.891 181 L HN 0.371 nan 8.230 nan 0.000 0.431 182 Q N -0.477 119.300 119.800 -0.040 0.000 2.124 182 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 182 Q C 2.396 178.371 176.000 -0.042 0.000 0.977 182 Q CA 1.827 57.612 55.803 -0.031 0.000 0.850 182 Q CB -0.437 28.293 28.738 -0.014 0.000 0.901 182 Q HN 0.565 nan 8.270 nan 0.000 0.429 183 L N -0.297 120.886 121.223 -0.067 0.000 2.046 183 L HA -0.174 4.166 4.340 0.000 0.000 0.208 183 L C 2.421 179.211 176.870 -0.132 0.000 1.077 183 L CA 0.879 55.638 54.840 -0.134 0.000 0.747 183 L CB -0.479 41.436 42.059 -0.240 0.000 0.896 183 L HN 0.029 nan 8.230 nan 0.000 0.432 184 V N -0.278 119.579 119.914 -0.095 0.000 2.323 184 V HA -0.197 3.923 4.120 0.000 0.000 0.244 184 V C 2.692 178.785 176.094 -0.002 0.000 1.041 184 V CA 1.625 63.910 62.300 -0.025 0.000 1.025 184 V CB -0.784 31.047 31.823 0.013 0.000 0.656 184 V HN 0.450 nan 8.190 nan 0.000 0.451 185 A N 0.872 123.685 122.820 -0.013 0.000 1.933 185 A HA -0.190 4.130 4.320 0.000 0.000 0.218 185 A C 2.431 180.011 177.584 -0.007 0.000 1.175 185 A CA 2.161 54.195 52.037 -0.005 0.000 0.628 185 A CB -0.653 18.338 19.000 -0.015 0.000 0.814 185 A HN 0.684 nan 8.150 nan 0.000 0.444 186 S N -1.825 113.865 115.700 -0.017 0.000 2.562 186 S HA 0.341 4.811 4.470 0.000 0.000 0.221 186 S C 1.448 176.040 174.600 -0.014 0.000 0.975 186 S CA 1.054 59.246 58.200 -0.013 0.000 0.918 186 S CB -0.450 62.743 63.200 -0.012 0.000 0.772 186 S HN 1.939 nan 8.310 nan 0.000 0.531 187 G N 0.546 109.334 108.800 -0.021 0.000 2.153 187 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 187 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 187 G C 0.649 175.526 174.900 -0.039 0.000 0.994 187 G CA 0.646 45.733 45.100 -0.021 0.000 0.698 187 G HN 0.512 nan 8.290 nan 0.000 0.521 188 T N -0.925 113.587 114.554 -0.069 0.000 2.857 188 T HA 0.206 4.556 4.350 0.000 0.000 0.266 188 T C 1.103 175.664 174.700 -0.232 0.000 1.048 188 T CA 1.460 63.502 62.100 -0.096 0.000 1.139 188 T CB 0.282 69.094 68.868 -0.094 0.000 0.874 188 T HN 0.355 nan 8.240 nan 0.000 0.455 189 V N 1.702 121.430 119.914 -0.310 0.000 2.540 189 V HA 0.459 4.579 4.120 0.000 0.000 0.302 189 V C -0.684 175.358 176.094 -0.087 0.000 1.035 189 V CA -0.810 61.251 62.300 -0.400 0.000 0.873 189 V CB 1.901 33.330 31.823 -0.656 0.000 0.992 189 V HN 0.273 nan 8.190 nan 0.000 0.428 190 Q N 2.794 122.573 119.800 -0.034 0.000 2.451 190 Q HA 0.572 4.912 4.340 0.000 0.000 0.281 190 Q C -1.095 174.879 176.000 -0.043 0.000 1.099 190 Q CA -0.902 54.901 55.803 0.002 0.000 0.806 190 Q CB 3.279 31.995 28.738 -0.036 0.000 1.419 190 Q HN 0.649 nan 8.270 nan 0.000 0.427 191 L N 1.864 122.912 121.223 -0.291 0.000 2.325 191 L HA 0.402 4.742 4.340 0.000 0.000 0.284 191 L C 0.371 177.131 176.870 -0.184 0.000 1.089 191 L CA -0.067 54.553 54.840 -0.367 0.000 0.836 191 L CB 0.202 41.816 42.059 -0.742 0.000 1.184 191 L HN 0.793 nan 8.230 nan 0.000 0.444 192 G N 3.094 111.841 108.800 -0.089 0.000 2.611 192 G HA2 0.050 4.010 3.960 0.000 0.000 0.273 192 G HA3 0.050 4.010 3.960 0.000 0.000 0.273 192 G C 0.559 175.424 174.900 -0.058 0.000 1.305 192 G CA -0.297 44.772 45.100 -0.052 0.000 1.010 192 G HN 0.760 nan 8.290 nan 0.000 0.509 193 E N 0.748 120.925 120.200 -0.038 0.000 2.051 193 E HA -0.177 4.173 4.350 0.000 0.000 0.192 193 E C 1.910 178.492 176.600 -0.030 0.000 0.991 193 E CA 1.327 57.705 56.400 -0.037 0.000 0.799 193 E CB -0.234 29.450 29.700 -0.026 0.000 0.748 193 E HN 0.638 nan 8.360 nan 0.000 0.449 194 N N 0.765 119.454 118.700 -0.018 0.000 2.627 194 N HA -0.064 4.676 4.740 0.000 0.000 0.196 194 N C 1.175 176.678 175.510 -0.011 0.000 1.268 194 N CA 1.065 54.109 53.050 -0.010 0.000 0.904 194 N CB -0.080 38.408 38.487 0.001 0.000 1.016 194 N HN 0.290 nan 8.380 nan 0.000 0.448 195 G N -0.698 108.087 108.800 -0.026 0.000 2.184 195 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 195 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 195 G C -0.046 174.846 174.900 -0.014 0.000 0.975 195 G CA 0.497 45.578 45.100 -0.030 0.000 0.642 195 G HN 0.477 nan 8.290 nan 0.000 0.536 196 K N -0.269 120.133 120.400 0.004 0.000 2.095 196 K HA 0.578 4.898 4.320 0.000 0.000 0.252 196 K C 0.138 176.772 176.600 0.057 0.000 0.977 196 K CA -1.108 55.203 56.287 0.040 0.000 0.900 196 K CB 2.073 34.602 32.500 0.048 0.000 1.060 196 K HN 0.155 nan 8.250 nan 0.000 0.449 197 I N 1.259 121.900 120.570 0.119 0.000 2.618 197 I HA -0.090 4.080 4.170 0.000 0.000 0.284 197 I C -0.336 175.889 176.117 0.180 0.000 1.146 197 I CA 0.374 61.778 61.300 0.173 0.000 1.425 197 I CB 0.271 38.422 38.000 0.252 0.000 1.383 197 I HN 0.512 nan 8.210 nan 0.000 0.562 198 C N 8.149 127.529 119.300 0.133 0.000 2.396 198 C HA 0.547 5.007 4.460 0.000 0.000 0.321 198 C C -1.148 173.923 174.990 0.135 0.000 1.233 198 C CA -0.740 58.371 59.018 0.156 0.000 1.440 198 C CB -0.036 27.753 27.740 0.081 0.000 2.110 198 C HN 0.808 nan 8.230 nan 0.000 0.473 199 W N 6.191 127.522 121.300 0.052 0.000 2.308 199 W HA 0.543 5.203 4.660 0.000 0.000 0.311 199 W C 0.224 176.765 176.519 0.036 0.000 1.088 199 W CA -0.408 56.966 57.345 0.048 0.000 1.309 199 W CB 0.984 30.469 29.460 0.042 0.000 1.229 199 W HN 0.670 nan 8.180 nan 0.000 0.427 200 V N 0.000 120.016 119.914 0.170 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 0.119 0.000 1.235 200 V CB 0.000 31.857 31.823 0.057 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556