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 1rbq_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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 R N 0.970 121.486 120.500 0.027 0.000 2.254 2 R HA 0.567 4.908 4.340 0.001 0.000 0.318 2 R C -0.774 175.535 176.300 0.014 0.000 1.031 2 R CA -0.440 55.677 56.100 0.028 0.000 0.905 2 R CB 1.460 31.795 30.300 0.058 0.000 1.050 2 R HN 0.412 nan 8.270 nan 0.000 0.456 3 V N 2.096 121.994 119.914 -0.027 0.000 2.555 3 V HA 0.605 4.726 4.120 0.001 0.000 0.302 3 V C -0.067 175.957 176.094 -0.117 0.000 1.038 3 V CA -0.925 61.331 62.300 -0.074 0.000 0.887 3 V CB 1.795 33.558 31.823 -0.101 0.000 0.991 3 V HN 0.902 nan 8.190 nan 0.000 0.434 4 A N 4.019 126.739 122.820 -0.167 0.000 2.324 4 A HA 0.870 5.191 4.320 0.001 0.000 0.330 4 A C -0.797 176.651 177.584 -0.227 0.000 1.165 4 A CA -0.552 51.351 52.037 -0.223 0.000 0.813 4 A CB 1.489 20.319 19.000 -0.282 0.000 1.197 4 A HN 0.694 nan 8.150 nan 0.000 0.484 5 V N 3.556 123.339 119.914 -0.217 0.000 2.448 5 V HA 0.362 4.482 4.120 0.001 0.000 0.295 5 V C -0.241 175.730 176.094 -0.204 0.000 1.025 5 V CA -0.334 61.852 62.300 -0.189 0.000 0.859 5 V CB 1.209 32.939 31.823 -0.155 0.000 0.988 5 V HN 0.759 nan 8.190 nan 0.000 0.431 6 L N 6.500 127.576 121.223 -0.245 0.000 2.307 6 L HA 0.718 5.059 4.340 0.001 0.000 0.282 6 L C -0.215 176.627 176.870 -0.047 0.000 1.051 6 L CA -0.417 54.214 54.840 -0.348 0.000 0.804 6 L CB 1.432 42.920 42.059 -0.953 0.000 1.197 6 L HN 0.688 nan 8.230 nan 0.000 0.431 7 I N -1.265 119.389 120.570 0.139 0.000 3.191 7 I HA 0.560 4.730 4.170 0.001 0.000 0.313 7 I C -0.142 176.178 176.117 0.338 0.000 1.193 7 I CA -0.557 60.888 61.300 0.243 0.000 0.968 7 I CB 2.459 40.525 38.000 0.110 0.000 1.262 7 I HN 0.403 nan 8.210 nan 0.000 0.456 8 S N 0.657 116.477 115.700 0.199 0.000 2.817 8 S HA 0.572 5.043 4.470 0.001 0.000 0.262 8 S C 0.255 174.896 174.600 0.067 0.000 1.051 8 S CA 0.119 58.385 58.200 0.109 0.000 1.185 8 S CB 1.109 64.303 63.200 -0.010 0.000 1.152 8 S HN 1.094 nan 8.310 nan 0.000 0.653 9 G N 1.139 109.982 108.800 0.071 0.000 3.008 9 G HA2 0.277 4.238 3.960 0.001 0.000 0.148 9 G HA3 0.277 4.238 3.960 0.001 0.000 0.148 9 G C 0.494 175.424 174.900 0.049 0.000 1.184 9 G CA 0.400 45.530 45.100 0.051 0.000 1.087 9 G HN 0.018 nan 8.290 nan 0.000 0.602 10 T N 0.615 115.197 114.554 0.047 0.000 2.720 10 T HA 0.189 4.539 4.350 0.001 0.000 0.268 10 T C 1.901 176.625 174.700 0.040 0.000 1.037 10 T CA 2.626 64.751 62.100 0.041 0.000 1.144 10 T CB -0.622 68.274 68.868 0.046 0.000 0.864 10 T HN 2.143 nan 8.240 nan 0.000 0.444 11 G N 0.771 109.603 108.800 0.053 0.000 2.132 11 G HA2 -0.294 3.667 3.960 0.001 0.000 0.234 11 G HA3 -0.294 3.667 3.960 0.001 0.000 0.234 11 G C 1.169 176.084 174.900 0.025 0.000 0.989 11 G CA 1.167 46.291 45.100 0.040 0.000 0.676 11 G HN 0.763 nan 8.290 nan 0.000 0.522 12 S N -0.100 115.635 115.700 0.058 0.000 2.382 12 S HA -0.144 4.326 4.470 0.001 0.000 0.228 12 S C 1.996 176.546 174.600 -0.084 0.000 1.027 12 S CA 1.676 59.891 58.200 0.024 0.000 0.991 12 S CB -0.266 63.044 63.200 0.184 0.000 0.823 12 S HN 0.490 nan 8.310 nan 0.000 0.469 13 N N 1.595 120.367 118.700 0.120 0.000 2.142 13 N HA 0.002 4.742 4.740 0.001 0.000 0.186 13 N C 1.858 177.373 175.510 0.008 0.000 1.023 13 N CA 1.259 54.404 53.050 0.158 0.000 0.852 13 N CB -0.597 38.095 38.487 0.341 0.000 0.998 13 N HN 0.392 nan 8.380 nan 0.000 0.424 14 L N 1.456 122.677 121.223 -0.004 0.000 2.013 14 L HA -0.288 4.053 4.340 0.001 0.000 0.212 14 L C 2.464 179.270 176.870 -0.108 0.000 1.073 14 L CA 1.782 56.581 54.840 -0.068 0.000 0.753 14 L CB -0.336 41.699 42.059 -0.041 0.000 0.890 14 L HN 0.175 nan 8.230 nan 0.000 0.432 15 Q N -0.159 119.572 119.800 -0.114 0.000 2.061 15 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 15 Q C 2.073 177.979 176.000 -0.156 0.000 0.984 15 Q CA 2.433 58.159 55.803 -0.128 0.000 0.846 15 Q CB -0.328 28.330 28.738 -0.133 0.000 0.902 15 Q HN 0.592 nan 8.270 nan 0.000 0.421 16 A N -0.233 122.452 122.820 -0.226 0.000 1.969 16 A HA -0.103 4.217 4.320 0.001 0.000 0.218 16 A C 2.069 179.575 177.584 -0.130 0.000 1.169 16 A CA 1.256 53.179 52.037 -0.189 0.000 0.635 16 A CB -0.644 18.218 19.000 -0.231 0.000 0.810 16 A HN 0.447 nan 8.150 nan 0.000 0.445 17 L N -0.714 120.414 121.223 -0.159 0.000 2.056 17 L HA -0.153 4.187 4.340 0.001 0.000 0.207 17 L C 2.441 179.225 176.870 -0.143 0.000 1.078 17 L CA 1.123 55.848 54.840 -0.192 0.000 0.749 17 L CB -0.522 41.359 42.059 -0.297 0.000 0.901 17 L HN 0.360 nan 8.230 nan 0.000 0.433 18 I N 0.004 120.500 120.570 -0.123 0.000 2.127 18 I HA -0.316 3.855 4.170 0.001 0.000 0.241 18 I C 2.149 178.220 176.117 -0.076 0.000 1.075 18 I CA 1.377 62.620 61.300 -0.094 0.000 1.334 18 I CB -0.433 37.518 38.000 -0.082 0.000 1.040 18 I HN 0.265 nan 8.210 nan 0.000 0.405 19 D N 0.127 120.483 120.400 -0.074 0.000 2.104 19 D HA -0.198 4.443 4.640 0.001 0.000 0.194 19 D C 2.293 178.564 176.300 -0.048 0.000 0.994 19 D CA 1.689 55.656 54.000 -0.056 0.000 0.830 19 D CB -0.435 40.332 40.800 -0.055 0.000 0.959 19 D HN 0.191 nan 8.370 nan 0.000 0.452 20 S N -0.148 115.518 115.700 -0.056 0.000 2.368 20 S HA -0.144 4.326 4.470 0.001 0.000 0.225 20 S C 1.984 176.555 174.600 -0.048 0.000 1.030 20 S CA 2.131 60.303 58.200 -0.046 0.000 0.999 20 S CB -0.497 62.673 63.200 -0.050 0.000 0.844 20 S HN 0.440 nan 8.310 nan 0.000 0.459 21 T N -1.087 113.429 114.554 -0.064 0.000 3.072 21 T HA 0.127 4.478 4.350 0.001 0.000 0.266 21 T C 1.556 176.231 174.700 -0.041 0.000 1.127 21 T CA 0.530 62.595 62.100 -0.058 0.000 1.107 21 T CB -0.312 68.512 68.868 -0.073 0.000 0.910 21 T HN 0.384 nan 8.240 nan 0.000 0.513 22 R N 0.465 120.942 120.500 -0.038 0.000 2.362 22 R HA 0.250 4.590 4.340 0.001 0.000 0.227 22 R C 0.295 176.583 176.300 -0.021 0.000 0.905 22 R CA -0.196 55.887 56.100 -0.028 0.000 1.067 22 R CB 0.322 30.605 30.300 -0.028 0.000 1.078 22 R HN 0.395 nan 8.270 nan 0.000 0.516 23 E N 1.923 122.111 120.200 -0.020 0.000 2.392 23 E HA 0.098 4.449 4.350 0.001 0.000 0.256 23 E C -2.145 174.448 176.600 -0.010 0.000 1.145 23 E CA -1.765 54.627 56.400 -0.013 0.000 0.929 23 E CB 0.265 29.958 29.700 -0.011 0.000 0.998 23 E HN 0.012 nan 8.360 nan 0.000 0.442 24 P HA 0.083 nan 4.420 nan 0.000 0.271 24 P C -0.373 176.925 177.300 -0.003 0.000 1.218 24 P CA -0.108 62.990 63.100 -0.004 0.000 0.780 24 P CB 0.460 32.159 31.700 -0.001 0.000 0.901 25 N N -2.061 116.637 118.700 -0.003 0.000 2.850 25 N HA -0.150 4.590 4.740 0.001 0.000 0.249 25 N C 0.073 175.580 175.510 -0.005 0.000 1.060 25 N CA 0.920 53.969 53.050 -0.002 0.000 0.825 25 N CB -2.272 36.216 38.487 0.002 0.000 1.132 25 N HN 0.520 nan 8.380 nan 0.000 0.564 26 S N -0.466 115.228 115.700 -0.010 0.000 2.549 26 S HA 0.287 4.758 4.470 0.001 0.000 0.286 26 S C 1.219 175.810 174.600 -0.015 0.000 1.314 26 S CA 0.111 58.301 58.200 -0.016 0.000 1.062 26 S CB 0.606 63.792 63.200 -0.023 0.000 0.865 26 S HN 0.254 nan 8.310 nan 0.000 0.498 27 S N 2.963 118.652 115.700 -0.019 0.000 2.575 27 S HA 0.434 4.905 4.470 0.001 0.000 0.215 27 S C 0.228 174.816 174.600 -0.020 0.000 0.966 27 S CA 0.100 58.291 58.200 -0.016 0.000 0.911 27 S CB 0.155 63.345 63.200 -0.016 0.000 0.780 27 S HN 0.857 nan 8.310 nan 0.000 0.514 28 A N 1.895 124.698 122.820 -0.029 0.000 2.475 28 A HA 0.723 5.044 4.320 0.001 0.000 0.301 28 A C -0.891 176.670 177.584 -0.038 0.000 1.059 28 A CA -0.898 51.118 52.037 -0.036 0.000 0.710 28 A CB 1.278 20.246 19.000 -0.055 0.000 1.288 28 A HN 0.305 nan 8.150 nan 0.000 0.408 29 Q N 1.332 121.112 119.800 -0.034 0.000 2.372 29 Q HA 0.732 5.073 4.340 0.001 0.000 0.273 29 Q C -1.587 174.386 176.000 -0.046 0.000 1.078 29 Q CA -0.650 55.132 55.803 -0.035 0.000 0.806 29 Q CB 1.747 30.475 28.738 -0.016 0.000 1.332 29 Q HN 0.590 nan 8.270 nan 0.000 0.435 30 I N 3.048 123.581 120.570 -0.061 0.000 2.322 30 I HA 0.092 4.263 4.170 0.001 0.000 0.292 30 I C 0.028 176.107 176.117 -0.063 0.000 1.060 30 I CA -0.245 61.007 61.300 -0.081 0.000 1.309 30 I CB 0.790 38.727 38.000 -0.106 0.000 1.415 30 I HN 0.739 nan 8.210 nan 0.000 0.492 31 D N 5.571 125.934 120.400 -0.062 0.000 2.392 31 D HA 0.231 4.872 4.640 0.001 0.000 0.206 31 D C 0.051 176.252 176.300 -0.165 0.000 1.046 31 D CA 0.742 54.729 54.000 -0.022 0.000 0.865 31 D CB 1.289 42.143 40.800 0.091 0.000 0.969 31 D HN 0.304 nan 8.370 nan 0.000 0.509 32 I N 0.326 120.728 120.570 -0.280 0.000 2.775 32 I HA 0.195 4.366 4.170 0.001 0.000 0.295 32 I C -1.835 174.098 176.117 -0.307 0.000 1.287 32 I CA -0.781 60.239 61.300 -0.467 0.000 1.029 32 I CB 2.474 39.920 38.000 -0.923 0.000 1.282 32 I HN -0.396 nan 8.210 nan 0.000 0.426 33 V N 7.743 127.500 119.914 -0.261 0.000 2.487 33 V HA 0.573 4.693 4.120 0.001 0.000 0.298 33 V C -0.383 175.611 176.094 -0.167 0.000 1.028 33 V CA -0.421 61.769 62.300 -0.183 0.000 0.860 33 V CB 1.663 33.413 31.823 -0.122 0.000 0.991 33 V HN 0.487 nan 8.190 nan 0.000 0.427 34 I N 3.500 123.975 120.570 -0.159 0.000 2.465 34 I HA 0.534 4.704 4.170 0.001 0.000 0.291 34 I C -0.056 176.047 176.117 -0.024 0.000 1.014 34 I CA -0.209 61.021 61.300 -0.117 0.000 1.093 34 I CB 2.142 40.030 38.000 -0.187 0.000 1.267 34 I HN 0.581 nan 8.210 nan 0.000 0.431 35 S N 3.073 118.809 115.700 0.060 0.000 2.503 35 S HA 0.300 4.771 4.470 0.001 0.000 0.301 35 S C 0.575 175.327 174.600 0.254 0.000 1.087 35 S CA -0.786 57.512 58.200 0.163 0.000 1.042 35 S CB 0.995 64.265 63.200 0.115 0.000 1.043 35 S HN 0.778 nan 8.310 nan 0.000 0.489 36 N N 3.071 121.998 118.700 0.378 0.000 2.461 36 N HA 0.106 4.847 4.740 0.001 0.000 0.188 36 N C -0.175 175.486 175.510 0.252 0.000 1.134 36 N CA 0.213 53.501 53.050 0.397 0.000 0.878 36 N CB 0.155 38.888 38.487 0.410 0.000 0.972 36 N HN 0.278 nan 8.380 nan 0.000 0.456 37 K N 0.455 120.960 120.400 0.175 0.000 2.443 37 K HA 0.474 4.795 4.320 0.001 0.000 0.252 37 K C -1.008 175.641 176.600 0.083 0.000 0.933 37 K CA -0.846 55.508 56.287 0.111 0.000 0.792 37 K CB 2.320 34.872 32.500 0.086 0.000 1.185 37 K HN 0.123 nan 8.250 nan 0.000 0.425 38 A N 1.261 124.117 122.820 0.060 0.000 2.366 38 A HA 0.493 4.814 4.320 0.001 0.000 0.249 38 A C 0.802 178.408 177.584 0.035 0.000 1.084 38 A CA 0.793 52.857 52.037 0.045 0.000 0.794 38 A CB -0.085 18.934 19.000 0.033 0.000 1.034 38 A HN 1.158 nan 8.150 nan 0.000 0.491 39 A N -0.830 122.008 122.820 0.029 0.000 2.860 39 A HA -0.024 4.296 4.320 0.001 0.000 0.267 39 A C 0.604 178.202 177.584 0.023 0.000 1.421 39 A CA 0.965 53.015 52.037 0.022 0.000 0.831 39 A CB -2.854 16.156 19.000 0.017 0.000 1.041 39 A HN 2.420 nan 8.150 nan 0.000 0.623 40 V N -4.036 115.895 119.914 0.029 0.000 2.617 40 V HA 0.856 4.977 4.120 0.001 0.000 0.298 40 V C 1.404 177.513 176.094 0.024 0.000 1.048 40 V CA 0.103 62.421 62.300 0.030 0.000 0.964 40 V CB 1.241 33.088 31.823 0.041 0.000 1.004 40 V HN 1.600 nan 8.190 nan 0.000 0.466 41 A N 3.075 125.908 122.820 0.022 0.000 2.015 41 A HA 0.100 4.421 4.320 0.001 0.000 0.219 41 A C 2.122 179.713 177.584 0.013 0.000 1.163 41 A CA 1.730 53.776 52.037 0.016 0.000 0.646 41 A CB -1.212 17.797 19.000 0.016 0.000 0.806 41 A HN 1.514 nan 8.150 nan 0.000 0.448 42 G N 0.277 109.089 108.800 0.020 0.000 2.469 42 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 42 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 42 G C 1.508 176.411 174.900 0.004 0.000 1.150 42 G CA 1.182 46.290 45.100 0.015 0.000 0.763 42 G HN 0.472 nan 8.290 nan 0.000 0.561 43 L N 0.476 121.705 121.223 0.009 0.000 2.046 43 L HA -0.068 4.273 4.340 0.001 0.000 0.208 43 L C 2.581 179.449 176.870 -0.004 0.000 1.077 43 L CA 1.349 56.190 54.840 0.002 0.000 0.747 43 L CB -0.406 41.660 42.059 0.012 0.000 0.896 43 L HN 0.121 nan 8.230 nan 0.000 0.432 44 D N 0.304 120.704 120.400 0.000 0.000 2.117 44 D HA -0.171 4.469 4.640 0.001 0.000 0.197 44 D C 2.158 178.453 176.300 -0.009 0.000 0.987 44 D CA 1.188 55.186 54.000 -0.002 0.000 0.829 44 D CB -0.095 40.706 40.800 0.001 0.000 0.961 44 D HN 0.317 nan 8.370 nan 0.000 0.460 45 K N 0.870 121.264 120.400 -0.011 0.000 2.032 45 K HA -0.123 4.198 4.320 0.001 0.000 0.209 45 K C 2.225 178.808 176.600 -0.027 0.000 1.048 45 K CA 1.260 57.535 56.287 -0.020 0.000 0.927 45 K CB -0.120 32.366 32.500 -0.023 0.000 0.712 45 K HN 0.024 nan 8.250 nan 0.000 0.441 46 A N 1.749 124.551 122.820 -0.030 0.000 1.865 46 A HA -0.236 4.085 4.320 0.001 0.000 0.217 46 A C 1.954 179.519 177.584 -0.031 0.000 1.191 46 A CA 1.704 53.717 52.037 -0.040 0.000 0.623 46 A CB -0.500 18.471 19.000 -0.048 0.000 0.826 46 A HN 0.320 nan 8.150 nan 0.000 0.444 47 E N -0.628 119.559 120.200 -0.021 0.000 2.110 47 E HA -0.192 4.158 4.350 0.001 0.000 0.193 47 E C 2.263 178.857 176.600 -0.011 0.000 0.988 47 E CA 1.103 57.496 56.400 -0.013 0.000 0.804 47 E CB -0.189 29.508 29.700 -0.006 0.000 0.745 47 E HN 0.520 nan 8.360 nan 0.000 0.458 48 R N 0.255 120.748 120.500 -0.012 0.000 2.148 48 R HA -0.035 4.306 4.340 0.001 0.000 0.227 48 R C 1.939 178.230 176.300 -0.015 0.000 1.103 48 R CA 0.948 57.041 56.100 -0.012 0.000 0.983 48 R CB -0.039 30.254 30.300 -0.012 0.000 0.874 48 R HN 0.058 nan 8.270 nan 0.000 0.451 49 A N -0.009 122.799 122.820 -0.021 0.000 2.251 49 A HA 0.231 4.552 4.320 0.001 0.000 0.209 49 A C 1.230 178.803 177.584 -0.019 0.000 1.187 49 A CA 0.570 52.593 52.037 -0.024 0.000 0.823 49 A CB -0.013 18.967 19.000 -0.035 0.000 0.846 49 A HN 0.387 nan 8.150 nan 0.000 0.486 50 G N -0.462 108.330 108.800 -0.013 0.000 2.198 50 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 50 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 50 G C -0.057 174.840 174.900 -0.006 0.000 1.042 50 G CA 0.480 45.576 45.100 -0.006 0.000 0.791 50 G HN 0.506 nan 8.290 nan 0.000 0.502 51 I N 0.965 121.524 120.570 -0.018 0.000 2.404 51 I HA 0.337 4.507 4.170 0.001 0.000 0.293 51 I C -1.936 174.158 176.117 -0.037 0.000 0.992 51 I CA -2.690 58.592 61.300 -0.030 0.000 1.149 51 I CB 1.981 39.947 38.000 -0.055 0.000 1.315 51 I HN -0.137 nan 8.210 nan 0.000 0.446 52 P HA 0.139 nan 4.420 nan 0.000 0.271 52 P C -0.608 176.624 177.300 -0.112 0.000 1.218 52 P CA -0.135 62.944 63.100 -0.036 0.000 0.780 52 P CB 0.569 32.288 31.700 0.032 0.000 0.901 53 T N 0.181 114.692 114.554 -0.071 0.000 2.907 53 T HA 0.750 5.101 4.350 0.001 0.000 0.292 53 T C -0.495 174.173 174.700 -0.053 0.000 1.043 53 T CA -1.021 61.032 62.100 -0.080 0.000 1.003 53 T CB 1.649 70.494 68.868 -0.039 0.000 1.084 53 T HN 0.188 nan 8.240 nan 0.000 0.483 54 R N 0.955 121.422 120.500 -0.056 0.000 2.673 54 R HA 0.627 4.967 4.340 0.001 0.000 0.281 54 R C -1.528 174.784 176.300 0.020 0.000 0.991 54 R CA -0.797 55.298 56.100 -0.008 0.000 0.896 54 R CB 2.454 32.745 30.300 -0.014 0.000 1.201 54 R HN 0.606 nan 8.270 nan 0.000 0.457 55 V N 4.348 124.295 119.914 0.056 0.000 2.370 55 V HA 0.482 4.603 4.120 0.001 0.000 0.283 55 V C 0.241 176.419 176.094 0.139 0.000 1.023 55 V CA -0.539 61.818 62.300 0.095 0.000 0.857 55 V CB 1.462 33.336 31.823 0.085 0.000 0.985 55 V HN 0.546 nan 8.190 nan 0.000 0.443 56 I N 4.537 125.229 120.570 0.203 0.000 2.405 56 I HA 0.316 4.487 4.170 0.001 0.000 0.280 56 I C 0.053 176.450 176.117 0.468 0.000 1.027 56 I CA -0.464 61.022 61.300 0.309 0.000 1.161 56 I CB 1.256 39.375 38.000 0.198 0.000 1.300 56 I HN 0.494 nan 8.210 nan 0.000 0.463 57 N N 5.911 124.832 118.700 0.368 0.000 2.406 57 N HA -0.044 4.697 4.740 0.001 0.000 0.265 57 N C 1.500 177.163 175.510 0.255 0.000 1.203 57 N CA 0.173 53.361 53.050 0.229 0.000 0.945 57 N CB 0.515 39.050 38.487 0.080 0.000 1.165 57 N HN 0.537 nan 8.380 nan 0.000 0.485 58 H N 3.510 122.552 119.070 -0.048 0.000 2.457 58 H HA -0.079 4.478 4.556 0.001 0.000 0.297 58 H C 0.441 175.703 175.328 -0.110 0.000 1.092 58 H CA 1.219 56.965 56.048 -0.505 0.000 1.309 58 H CB 0.246 29.301 29.762 -1.179 0.000 1.382 58 H HN 0.478 nan 8.280 nan 0.000 0.535 59 K N 0.736 120.766 120.400 -0.617 0.000 2.362 59 K HA 0.054 4.375 4.320 0.001 0.000 0.200 59 K C 1.876 178.385 176.600 -0.153 0.000 1.046 59 K CA 0.645 56.699 56.287 -0.389 0.000 0.952 59 K CB 0.174 32.431 32.500 -0.404 0.000 0.753 59 K HN 0.328 nan 8.250 nan 0.000 0.466 60 L N 0.266 121.427 121.223 -0.103 0.000 2.611 60 L HA 0.109 4.449 4.340 0.001 0.000 0.229 60 L C -0.240 176.392 176.870 -0.396 0.000 1.137 60 L CA -0.132 54.568 54.840 -0.233 0.000 0.901 60 L CB -0.160 41.721 42.059 -0.297 0.000 1.098 60 L HN 0.026 nan 8.230 nan 0.000 0.456 61 Y N -0.195 120.115 120.300 0.016 0.000 2.429 61 Y HA 0.192 4.743 4.550 0.001 0.000 0.342 61 Y C 1.301 177.225 175.900 0.039 0.000 1.004 61 Y CA -1.249 56.890 58.100 0.064 0.000 1.075 61 Y CB 1.339 39.895 38.460 0.159 0.000 1.214 61 Y HN -0.076 nan 8.280 nan 0.000 0.455 62 K N 0.380 120.883 120.400 0.172 0.000 2.211 62 K HA -0.035 4.285 4.320 0.001 0.000 0.203 62 K C -0.472 176.196 176.600 0.114 0.000 1.050 62 K CA 1.390 57.740 56.287 0.105 0.000 0.945 62 K CB -0.156 32.390 32.500 0.078 0.000 0.732 62 K HN 0.777 nan 8.250 nan 0.000 0.451 63 N N -1.129 117.666 118.700 0.158 0.000 2.934 63 N HA 0.202 4.943 4.740 0.001 0.000 0.253 63 N C -0.147 175.460 175.510 0.161 0.000 1.466 63 N CA -1.134 51.994 53.050 0.129 0.000 0.858 63 N CB 0.922 39.470 38.487 0.100 0.000 1.459 63 N HN -0.200 nan 8.380 nan 0.000 0.532 64 R N -0.454 120.123 120.500 0.129 0.000 2.092 64 R HA 0.007 4.348 4.340 0.001 0.000 0.231 64 R C 1.335 177.724 176.300 0.148 0.000 1.119 64 R CA 1.244 57.440 56.100 0.160 0.000 0.970 64 R CB -0.764 29.608 30.300 0.118 0.000 0.864 64 R HN 0.352 nan 8.270 nan 0.000 0.440 65 V N 2.486 122.470 119.914 0.117 0.000 2.324 65 V HA -0.289 3.832 4.120 0.001 0.000 0.250 65 V C 2.486 178.629 176.094 0.081 0.000 1.060 65 V CA 2.373 64.733 62.300 0.101 0.000 1.042 65 V CB -0.610 31.272 31.823 0.098 0.000 0.650 65 V HN 0.534 nan 8.190 nan 0.000 0.450 66 E N -0.612 119.652 120.200 0.105 0.000 2.299 66 E HA -0.185 4.165 4.350 0.001 0.000 0.193 66 E C 2.154 178.701 176.600 -0.090 0.000 0.998 66 E CA 0.848 57.307 56.400 0.098 0.000 0.851 66 E CB -0.423 29.400 29.700 0.205 0.000 0.795 66 E HN 0.527 nan 8.360 nan 0.000 0.492 67 F N 3.178 122.933 119.950 -0.324 0.000 2.075 67 F HA -0.142 4.385 4.527 0.001 0.000 0.297 67 F C 1.456 176.992 175.800 -0.440 0.000 1.113 67 F CA 1.996 59.573 58.000 -0.704 0.000 1.218 67 F CB -0.286 38.501 39.000 -0.356 0.000 0.984 67 F HN -0.112 nan 8.300 nan 0.000 0.472 68 D N -0.065 120.066 120.400 -0.449 0.000 2.182 68 D HA -0.165 4.476 4.640 0.001 0.000 0.201 68 D C 2.447 178.588 176.300 -0.264 0.000 0.986 68 D CA 1.601 55.258 54.000 -0.573 0.000 0.847 68 D CB -0.538 40.064 40.800 -0.329 0.000 0.942 68 D HN 0.305 nan 8.370 nan 0.000 0.467 69 S N 0.264 115.900 115.700 -0.107 0.000 2.383 69 S HA -0.063 4.408 4.470 0.001 0.000 0.227 69 S C 2.114 176.691 174.600 -0.039 0.000 1.026 69 S CA 0.888 59.098 58.200 0.016 0.000 0.981 69 S CB -0.142 63.090 63.200 0.053 0.000 0.818 69 S HN 0.382 nan 8.310 nan 0.000 0.472 70 A N 1.611 124.328 122.820 -0.171 0.000 1.902 70 A HA -0.072 4.248 4.320 0.001 0.000 0.217 70 A C 2.047 179.528 177.584 -0.171 0.000 1.181 70 A CA 1.232 53.183 52.037 -0.143 0.000 0.623 70 A CB -0.737 18.125 19.000 -0.231 0.000 0.818 70 A HN 0.476 nan 8.150 nan 0.000 0.443 71 I N -0.480 119.871 120.570 -0.365 0.000 2.142 71 I HA -0.267 3.904 4.170 0.001 0.000 0.240 71 I C 2.317 178.413 176.117 -0.036 0.000 1.078 71 I CA 1.927 63.040 61.300 -0.311 0.000 1.343 71 I CB -0.457 37.173 38.000 -0.616 0.000 1.046 71 I HN 0.331 nan 8.210 nan 0.000 0.405 72 D N 0.891 121.373 120.400 0.138 0.000 2.123 72 D HA -0.197 4.443 4.640 0.001 0.000 0.196 72 D C 2.291 178.711 176.300 0.201 0.000 0.992 72 D CA 1.155 55.348 54.000 0.323 0.000 0.833 72 D CB -0.054 40.984 40.800 0.396 0.000 0.954 72 D HN 0.190 nan 8.370 nan 0.000 0.455 73 L N -0.207 121.090 121.223 0.123 0.000 2.012 73 L HA -0.195 4.145 4.340 0.001 0.000 0.210 73 L C 2.397 179.344 176.870 0.128 0.000 1.073 73 L CA 1.102 56.007 54.840 0.108 0.000 0.748 73 L CB -0.392 41.717 42.059 0.082 0.000 0.891 73 L HN 0.085 nan 8.230 nan 0.000 0.431 74 V N -0.348 119.635 119.914 0.116 0.000 2.407 74 V HA -0.296 3.825 4.120 0.001 0.000 0.248 74 V C 2.433 178.667 176.094 0.233 0.000 1.055 74 V CA 1.150 63.554 62.300 0.174 0.000 1.049 74 V CB -0.397 31.473 31.823 0.080 0.000 0.662 74 V HN 0.301 nan 8.190 nan 0.000 0.455 75 L N -0.202 121.108 121.223 0.145 0.000 2.079 75 L HA -0.122 4.218 4.340 0.001 0.000 0.210 75 L C 2.515 179.542 176.870 0.262 0.000 1.081 75 L CA 1.712 56.650 54.840 0.163 0.000 0.752 75 L CB -1.113 41.023 42.059 0.129 0.000 0.896 75 L HN 0.364 nan 8.230 nan 0.000 0.433 76 E N -0.519 119.819 120.200 0.231 0.000 2.112 76 E HA -0.153 4.197 4.350 0.001 0.000 0.190 76 E C 2.048 178.718 176.600 0.116 0.000 0.979 76 E CA 0.518 57.018 56.400 0.167 0.000 0.814 76 E CB -0.001 29.770 29.700 0.119 0.000 0.762 76 E HN 0.561 nan 8.360 nan 0.000 0.460 77 E N -0.336 119.937 120.200 0.121 0.000 2.171 77 E HA -0.159 4.191 4.350 0.001 0.000 0.197 77 E C 1.003 177.518 176.600 -0.141 0.000 0.997 77 E CA 0.918 57.319 56.400 0.001 0.000 0.810 77 E CB -0.093 29.639 29.700 0.053 0.000 0.738 77 E HN 0.177 nan 8.360 nan 0.000 0.467 78 F N -0.121 119.846 119.950 0.027 0.000 2.653 78 F HA 0.176 4.703 4.527 0.001 0.000 0.304 78 F C 0.530 176.347 175.800 0.029 0.000 1.092 78 F CA -0.144 57.867 58.000 0.018 0.000 1.279 78 F CB 0.600 39.601 39.000 0.001 0.000 1.044 78 F HN -0.305 nan 8.300 nan 0.000 0.564 79 S N 1.482 117.275 115.700 0.155 0.000 3.559 79 S HA -0.176 4.295 4.470 0.001 0.000 0.369 79 S C 0.270 174.964 174.600 0.156 0.000 0.987 79 S CA -0.112 58.161 58.200 0.122 0.000 1.187 79 S CB -1.735 61.502 63.200 0.061 0.000 0.914 79 S HN 0.108 nan 8.310 nan 0.000 0.480 80 I N 1.970 122.671 120.570 0.218 0.000 2.588 80 I HA 0.087 4.257 4.170 0.001 0.000 0.283 80 I C 1.534 177.831 176.117 0.301 0.000 1.119 80 I CA 0.071 61.495 61.300 0.206 0.000 1.419 80 I CB 0.490 38.556 38.000 0.111 0.000 1.394 80 I HN 0.245 nan 8.210 nan 0.000 0.562 81 D N 5.589 126.112 120.400 0.205 0.000 2.323 81 D HA 0.238 4.879 4.640 0.001 0.000 0.218 81 D C 0.501 176.973 176.300 0.287 0.000 0.973 81 D CA 1.097 55.224 54.000 0.211 0.000 0.890 81 D CB 1.094 41.956 40.800 0.102 0.000 1.011 81 D HN 0.351 nan 8.370 nan 0.000 0.499 82 I N 1.004 121.672 120.570 0.164 0.000 2.619 82 I HA 0.192 4.363 4.170 0.001 0.000 0.292 82 I C -0.986 175.091 176.117 -0.067 0.000 1.100 82 I CA -0.820 60.538 61.300 0.098 0.000 1.043 82 I CB 3.308 41.337 38.000 0.049 0.000 1.239 82 I HN -0.383 nan 8.210 nan 0.000 0.420 83 V N 4.484 124.320 119.914 -0.130 0.000 2.459 83 V HA 0.381 4.502 4.120 0.001 0.000 0.295 83 V C -0.492 175.532 176.094 -0.116 0.000 1.029 83 V CA -0.515 61.636 62.300 -0.247 0.000 0.874 83 V CB 1.613 33.154 31.823 -0.469 0.000 0.985 83 V HN 0.781 nan 8.190 nan 0.000 0.438 84 C N 5.995 125.223 119.300 -0.120 0.000 2.322 84 C HA 0.580 5.040 4.460 0.001 0.000 0.324 84 C C 0.122 175.138 174.990 0.043 0.000 1.284 84 C CA -0.883 58.136 59.018 0.002 0.000 1.606 84 C CB 0.490 28.115 27.740 -0.192 0.000 2.251 84 C HN 0.714 nan 8.230 nan 0.000 0.502 85 L N 3.589 124.915 121.223 0.171 0.000 2.255 85 L HA 0.541 4.882 4.340 0.001 0.000 0.289 85 L C 0.460 177.499 176.870 0.281 0.000 1.046 85 L CA 0.070 55.000 54.840 0.150 0.000 0.816 85 L CB 0.655 42.801 42.059 0.145 0.000 1.197 85 L HN 0.833 nan 8.230 nan 0.000 0.427 86 A N 2.645 125.626 122.820 0.268 0.000 2.842 86 A HA 0.590 4.911 4.320 0.001 0.000 0.339 86 A C 0.864 178.577 177.584 0.216 0.000 1.177 86 A CA 0.096 52.323 52.037 0.316 0.000 0.797 86 A CB 0.552 19.724 19.000 0.286 0.000 1.094 86 A HN 0.983 nan 8.150 nan 0.000 0.474 87 G N 0.416 109.323 108.800 0.179 0.000 2.160 87 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 87 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 87 G C -0.009 174.991 174.900 0.165 0.000 1.008 87 G CA 0.370 45.551 45.100 0.135 0.000 0.724 87 G HN 1.181 nan 8.290 nan 0.000 0.514 88 F N 0.857 120.831 119.950 0.039 0.000 2.504 88 F HA 0.601 5.129 4.527 0.001 0.000 0.369 88 F C 1.218 177.023 175.800 0.010 0.000 1.082 88 F CA -0.830 57.184 58.000 0.024 0.000 1.216 88 F CB 0.615 39.629 39.000 0.024 0.000 1.108 88 F HN 0.034 nan 8.300 nan 0.000 0.554 89 M N 5.739 124.966 119.600 -0.621 0.000 2.404 89 M HA 0.224 4.704 4.480 0.001 0.000 0.271 89 M C -0.354 175.604 176.300 -0.569 0.000 1.128 89 M CA 0.202 55.237 55.300 -0.442 0.000 0.982 89 M CB -0.348 32.081 32.600 -0.286 0.000 1.445 89 M HN 0.314 nan 8.290 nan 0.000 0.495 90 R N 0.892 120.837 120.500 -0.924 0.000 2.387 90 R HA 0.533 4.874 4.340 0.001 0.000 0.314 90 R C -0.382 175.801 176.300 -0.195 0.000 0.958 90 R CA -0.607 55.140 56.100 -0.588 0.000 0.846 90 R CB 1.194 31.125 30.300 -0.614 0.000 1.147 90 R HN 0.218 nan 8.270 nan 0.000 0.447 91 I N 4.483 124.996 120.570 -0.095 0.000 2.598 91 I HA -0.005 4.166 4.170 0.001 0.000 0.284 91 I C 0.541 176.710 176.117 0.087 0.000 1.140 91 I CA 0.151 61.466 61.300 0.025 0.000 1.420 91 I CB 0.301 38.307 38.000 0.009 0.000 1.387 91 I HN 0.231 nan 8.210 nan 0.000 0.553 92 L N 6.229 127.539 121.223 0.146 0.000 2.375 92 L HA 0.272 4.612 4.340 0.001 0.000 0.271 92 L C 0.759 177.720 176.870 0.151 0.000 1.107 92 L CA -0.401 54.522 54.840 0.138 0.000 0.806 92 L CB 1.099 43.252 42.059 0.156 0.000 1.146 92 L HN 0.686 nan 8.230 nan 0.000 0.447 93 S N 0.979 116.767 115.700 0.146 0.000 2.593 93 S HA 0.180 4.650 4.470 0.001 0.000 0.269 93 S C 1.331 176.047 174.600 0.192 0.000 1.334 93 S CA -0.277 58.013 58.200 0.151 0.000 1.015 93 S CB 1.298 64.580 63.200 0.137 0.000 0.912 93 S HN 0.822 nan 8.310 nan 0.000 0.541 94 G N 2.313 111.198 108.800 0.142 0.000 2.732 94 G HA2 -0.229 3.732 3.960 0.001 0.000 0.222 94 G HA3 -0.229 3.732 3.960 0.001 0.000 0.222 94 G C -1.032 173.952 174.900 0.139 0.000 1.203 94 G CA 1.387 46.562 45.100 0.125 0.000 0.780 94 G HN 0.693 nan 8.290 nan 0.000 0.621 95 P HA -0.030 nan 4.420 nan 0.000 0.217 95 P C 1.616 179.013 177.300 0.161 0.000 1.150 95 P CA 0.667 63.838 63.100 0.118 0.000 0.832 95 P CB -0.132 31.633 31.700 0.108 0.000 0.787 96 F N 0.272 120.284 119.950 0.103 0.000 2.102 96 F HA -0.196 4.331 4.527 0.001 0.000 0.298 96 F C 2.033 177.972 175.800 0.232 0.000 1.105 96 F CA 1.418 59.522 58.000 0.172 0.000 1.239 96 F CB -0.775 38.307 39.000 0.137 0.000 0.991 96 F HN -0.316 nan 8.300 nan 0.000 0.474 97 V N 0.224 120.348 119.914 0.350 0.000 2.343 97 V HA -0.337 3.784 4.120 0.001 0.000 0.247 97 V C 2.302 178.463 176.094 0.112 0.000 1.051 97 V CA 2.251 64.702 62.300 0.252 0.000 1.036 97 V CB -0.781 31.186 31.823 0.240 0.000 0.654 97 V HN 0.389 nan 8.190 nan 0.000 0.451 98 Q N -0.236 119.605 119.800 0.069 0.000 2.030 98 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 98 Q C 2.389 178.339 176.000 -0.083 0.000 0.986 98 Q CA 2.230 58.034 55.803 0.001 0.000 0.843 98 Q CB -0.281 28.458 28.738 0.003 0.000 0.904 98 Q HN 0.576 nan 8.270 nan 0.000 0.420 99 K N -0.251 120.061 120.400 -0.147 0.000 2.044 99 K HA -0.193 4.128 4.320 0.001 0.000 0.210 99 K C 0.903 177.177 176.600 -0.543 0.000 1.049 99 K CA 1.531 57.600 56.287 -0.363 0.000 0.927 99 K CB -0.102 32.131 32.500 -0.445 0.000 0.713 99 K HN 0.262 nan 8.250 nan 0.000 0.443 100 W N 1.877 123.005 121.300 -0.285 0.000 3.388 100 W HA 0.181 4.842 4.660 0.001 0.000 0.324 100 W C 0.067 176.527 176.519 -0.098 0.000 1.250 100 W CA -0.632 56.576 57.345 -0.228 0.000 1.809 100 W CB -0.270 28.986 29.460 -0.340 0.000 1.083 100 W HN 0.090 nan 8.180 nan 0.000 0.685 101 N N 1.047 119.758 118.700 0.018 0.000 2.365 101 N HA 0.055 4.795 4.740 0.001 0.000 0.265 101 N C 1.310 176.796 175.510 -0.040 0.000 1.288 101 N CA 1.549 54.601 53.050 0.004 0.000 0.869 101 N CB 0.455 38.913 38.487 -0.048 0.000 1.071 101 N HN 0.385 nan 8.380 nan 0.000 0.480 102 G N 3.263 112.024 108.800 -0.064 0.000 2.179 102 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 102 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 102 G C 0.663 175.654 174.900 0.152 0.000 0.977 102 G CA 0.155 45.128 45.100 -0.211 0.000 0.641 102 G HN 0.649 nan 8.290 nan 0.000 0.533 103 K N -1.073 119.478 120.400 0.251 0.000 2.477 103 K HA 0.385 4.706 4.320 0.001 0.000 0.208 103 K C 0.462 177.245 176.600 0.305 0.000 1.117 103 K CA -0.007 56.460 56.287 0.301 0.000 1.039 103 K CB 0.924 33.614 32.500 0.316 0.000 0.937 103 K HN 0.522 nan 8.250 nan 0.000 0.570 104 M N 2.063 121.849 119.600 0.310 0.000 2.197 104 M HA 0.398 4.879 4.480 0.001 0.000 0.301 104 M C -1.644 174.746 176.300 0.151 0.000 0.987 104 M CA -0.625 54.786 55.300 0.185 0.000 0.921 104 M CB 1.140 33.843 32.600 0.172 0.000 1.569 104 M HN -0.123 nan 8.290 nan 0.000 0.431 105 L N 3.096 124.354 121.223 0.058 0.000 2.333 105 L HA 0.701 5.041 4.340 0.001 0.000 0.269 105 L C -0.803 176.043 176.870 -0.040 0.000 1.010 105 L CA -1.023 53.797 54.840 -0.033 0.000 0.818 105 L CB 1.964 44.051 42.059 0.047 0.000 1.306 105 L HN 0.710 nan 8.230 nan 0.000 0.430 106 N N 0.940 119.430 118.700 -0.350 0.000 2.229 106 N HA 0.558 5.298 4.740 0.001 0.000 0.298 106 N C -1.597 173.485 175.510 -0.713 0.000 1.114 106 N CA -0.557 52.237 53.050 -0.427 0.000 0.776 106 N CB 2.252 40.484 38.487 -0.425 0.000 1.501 106 N HN 0.568 nan 8.380 nan 0.000 0.474 107 I N 2.063 122.195 120.570 -0.730 0.000 2.321 107 I HA 0.384 4.555 4.170 0.001 0.000 0.291 107 I C -1.150 174.867 176.117 -0.167 0.000 0.998 107 I CA -0.314 60.582 61.300 -0.674 0.000 1.227 107 I CB 0.504 37.954 38.000 -0.916 0.000 1.368 107 I HN 0.714 nan 8.210 nan 0.000 0.466 108 H N 8.350 127.348 119.070 -0.120 0.000 2.547 108 H HA 0.590 5.146 4.556 0.001 0.000 0.342 108 H C -2.453 172.851 175.328 -0.040 0.000 1.048 108 H CA -2.251 53.784 56.048 -0.021 0.000 1.204 108 H CB 2.096 31.908 29.762 0.083 0.000 1.493 108 H HN 0.358 nan 8.280 nan 0.000 0.511 109 P HA 0.091 nan 4.420 nan 0.000 0.226 109 P C -1.004 176.060 177.300 -0.394 0.000 1.758 109 P CA 0.035 62.892 63.100 -0.405 0.000 0.896 109 P CB -0.293 31.161 31.700 -0.409 0.000 1.784 110 S N -0.656 114.931 115.700 -0.188 0.000 2.685 110 S HA 0.488 4.959 4.470 0.001 0.000 0.282 110 S C -0.562 174.144 174.600 0.176 0.000 1.159 110 S CA -0.947 57.319 58.200 0.110 0.000 0.833 110 S CB 0.885 64.269 63.200 0.307 0.000 1.151 110 S HN -0.034 nan 8.310 nan 0.000 0.485 111 L N 2.215 123.527 121.223 0.148 0.000 2.404 111 L HA 0.311 4.652 4.340 0.001 0.000 0.277 111 L C -0.269 176.623 176.870 0.037 0.000 1.184 111 L CA -0.432 54.459 54.840 0.084 0.000 1.013 111 L CB -0.423 41.670 42.059 0.057 0.000 1.318 111 L HN 0.527 nan 8.230 nan 0.000 0.435 112 L N 5.476 126.723 121.223 0.041 0.000 2.514 112 L HA 0.034 4.375 4.340 0.001 0.000 0.280 112 L C -0.918 175.912 176.870 -0.067 0.000 1.223 112 L CA -0.907 53.901 54.840 -0.053 0.000 0.864 112 L CB 0.324 42.311 42.059 -0.120 0.000 1.118 112 L HN 0.416 nan 8.230 nan 0.000 0.494 113 P HA 0.058 nan 4.420 nan 0.000 0.257 113 P C 0.055 177.246 177.300 -0.182 0.000 1.281 113 P CA -0.030 62.988 63.100 -0.136 0.000 0.826 113 P CB 0.449 32.080 31.700 -0.115 0.000 1.237 114 S N 0.852 116.405 115.700 -0.244 0.000 2.564 114 S HA 0.269 4.739 4.470 0.001 0.000 0.278 114 S C -0.008 174.410 174.600 -0.303 0.000 1.333 114 S CA -0.031 57.857 58.200 -0.520 0.000 1.048 114 S CB -0.562 62.116 63.200 -0.871 0.000 0.900 114 S HN 0.136 nan 8.310 nan 0.000 0.505 115 F N -0.235 119.729 119.950 0.023 0.000 2.983 115 F HA -0.181 4.347 4.527 0.001 0.000 0.288 115 F C 0.546 176.415 175.800 0.114 0.000 0.980 115 F CA -0.118 57.913 58.000 0.053 0.000 0.965 115 F CB -2.161 36.867 39.000 0.046 0.000 0.967 115 F HN 0.474 nan 8.300 nan 0.000 0.800 116 K N 0.701 121.161 120.400 0.100 0.000 2.380 116 K HA 0.477 4.798 4.320 0.001 0.000 0.267 116 K C 0.994 177.648 176.600 0.089 0.000 0.990 116 K CA 0.550 56.812 56.287 -0.042 0.000 0.946 116 K CB 0.519 32.957 32.500 -0.104 0.000 0.937 116 K HN 0.739 nan 8.250 nan 0.000 0.491 117 G N 0.047 108.906 108.800 0.098 0.000 2.555 117 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 117 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 117 G C 0.353 175.350 174.900 0.163 0.000 1.275 117 G CA -0.207 44.959 45.100 0.111 0.000 0.871 117 G HN 0.560 nan 8.290 nan 0.000 0.603 118 S N -0.755 114.986 115.700 0.068 0.000 2.522 118 S HA 0.011 4.481 4.470 0.001 0.000 0.227 118 S C 1.118 175.705 174.600 -0.022 0.000 0.986 118 S CA 1.280 59.496 58.200 0.026 0.000 0.929 118 S CB -0.125 63.074 63.200 -0.002 0.000 0.769 118 S HN 1.663 nan 8.310 nan 0.000 0.529 119 N N 1.056 119.746 118.700 -0.017 0.000 2.610 119 N HA 0.471 5.212 4.740 0.001 0.000 0.309 119 N C 0.809 176.267 175.510 -0.087 0.000 1.536 119 N CA 0.125 53.148 53.050 -0.045 0.000 0.954 119 N CB 0.321 38.796 38.487 -0.021 0.000 1.310 119 N HN 0.246 nan 8.380 nan 0.000 0.502 120 A N 0.841 123.562 122.820 -0.166 0.000 1.883 120 A HA -0.220 4.100 4.320 0.001 0.000 0.217 120 A C 1.741 179.135 177.584 -0.317 0.000 1.186 120 A CA 1.255 53.172 52.037 -0.200 0.000 0.624 120 A CB -0.824 17.983 19.000 -0.321 0.000 0.822 120 A HN 0.502 nan 8.150 nan 0.000 0.444 121 H N -0.719 118.251 119.070 -0.167 0.000 2.353 121 H HA -0.132 4.425 4.556 0.001 0.000 0.300 121 H C 2.059 177.261 175.328 -0.209 0.000 1.090 121 H CA 1.636 57.571 56.048 -0.188 0.000 1.327 121 H CB -0.476 29.211 29.762 -0.126 0.000 1.383 121 H HN 0.787 nan 8.280 nan 0.000 0.508 122 E N 1.082 121.256 120.200 -0.043 0.000 2.058 122 E HA -0.201 4.150 4.350 0.001 0.000 0.194 122 E C 2.017 178.528 176.600 -0.148 0.000 0.997 122 E CA 1.081 57.438 56.400 -0.072 0.000 0.801 122 E CB 0.146 29.822 29.700 -0.041 0.000 0.746 122 E HN 0.548 nan 8.360 nan 0.000 0.450 123 Q N -0.084 119.584 119.800 -0.219 0.000 2.084 123 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 123 Q C 2.212 177.791 176.000 -0.701 0.000 0.978 123 Q CA 1.354 56.966 55.803 -0.317 0.000 0.844 123 Q CB -0.164 28.458 28.738 -0.193 0.000 0.898 123 Q HN 0.330 nan 8.270 nan 0.000 0.426 124 A N 0.956 123.176 122.820 -1.001 0.000 1.902 124 A HA -0.156 4.165 4.320 0.001 0.000 0.217 124 A C 2.090 179.457 177.584 -0.361 0.000 1.181 124 A CA 1.144 52.588 52.037 -0.988 0.000 0.623 124 A CB -0.659 17.983 19.000 -0.597 0.000 0.818 124 A HN 0.274 nan 8.150 nan 0.000 0.443 125 L N -0.849 120.236 121.223 -0.230 0.000 2.056 125 L HA -0.186 4.155 4.340 0.001 0.000 0.207 125 L C 2.640 179.459 176.870 -0.086 0.000 1.078 125 L CA 1.766 56.536 54.840 -0.116 0.000 0.749 125 L CB -0.499 41.511 42.059 -0.083 0.000 0.901 125 L HN 0.609 nan 8.230 nan 0.000 0.433 126 E N -0.195 119.947 120.200 -0.098 0.000 2.110 126 E HA -0.218 4.133 4.350 0.001 0.000 0.193 126 E C 1.884 178.475 176.600 -0.017 0.000 0.988 126 E CA 1.789 58.160 56.400 -0.048 0.000 0.804 126 E CB 0.096 29.772 29.700 -0.040 0.000 0.745 126 E HN 0.370 nan 8.360 nan 0.000 0.458 127 T N -1.006 113.539 114.554 -0.016 0.000 2.985 127 T HA 0.075 4.425 4.350 0.001 0.000 0.266 127 T C 1.147 175.885 174.700 0.065 0.000 1.076 127 T CA 0.958 63.103 62.100 0.075 0.000 1.135 127 T CB 0.038 69.049 68.868 0.239 0.000 0.890 127 T HN 0.490 nan 8.240 nan 0.000 0.480 128 G N 1.804 110.620 108.800 0.028 0.000 2.132 128 G HA2 -0.223 3.737 3.960 0.001 0.000 0.228 128 G HA3 -0.223 3.737 3.960 0.001 0.000 0.228 128 G C 0.297 175.227 174.900 0.050 0.000 1.000 128 G CA 0.023 45.139 45.100 0.027 0.000 0.693 128 G HN 0.923 nan 8.290 nan 0.000 0.515 129 V N -1.252 118.713 119.914 0.085 0.000 2.872 129 V HA 0.647 4.768 4.120 0.001 0.000 0.307 129 V C 1.462 177.593 176.094 0.061 0.000 1.072 129 V CA 1.356 63.719 62.300 0.106 0.000 1.148 129 V CB 1.127 33.073 31.823 0.206 0.000 0.954 129 V HN 1.108 nan 8.190 nan 0.000 0.490 130 T N 0.152 114.739 114.554 0.054 0.000 3.040 130 T HA 0.304 4.654 4.350 0.001 0.000 0.250 130 T C 0.321 175.046 174.700 0.041 0.000 1.058 130 T CA 0.220 62.341 62.100 0.036 0.000 0.988 130 T CB 0.081 68.964 68.868 0.026 0.000 0.993 130 T HN 0.664 nan 8.240 nan 0.000 0.519 131 V N 1.421 121.372 119.914 0.061 0.000 2.525 131 V HA 0.629 4.750 4.120 0.001 0.000 0.299 131 V C 0.043 176.199 176.094 0.103 0.000 1.034 131 V CA -0.601 61.737 62.300 0.064 0.000 0.863 131 V CB 1.485 33.339 31.823 0.051 0.000 0.999 131 V HN 0.469 nan 8.190 nan 0.000 0.423 132 T N 2.860 117.475 114.554 0.101 0.000 2.619 132 T HA 0.972 5.323 4.350 0.001 0.000 0.244 132 T C 0.137 174.899 174.700 0.103 0.000 0.893 132 T CA 0.286 62.472 62.100 0.143 0.000 1.093 132 T CB 1.774 70.734 68.868 0.153 0.000 1.567 132 T HN 1.252 nan 8.240 nan 0.000 0.549 133 G N -0.568 108.294 108.800 0.104 0.000 2.404 133 G HA2 0.408 4.369 3.960 0.001 0.000 0.253 133 G HA3 0.408 4.369 3.960 0.001 0.000 0.253 133 G C -0.915 174.021 174.900 0.059 0.000 1.253 133 G CA 0.083 45.225 45.100 0.071 0.000 0.917 133 G HN 1.605 nan 8.290 nan 0.000 0.480 134 C N -1.952 117.375 119.300 0.046 0.000 3.241 134 C HA 0.973 5.434 4.460 0.001 0.000 0.312 134 C C -0.324 174.696 174.990 0.050 0.000 1.350 134 C CA -0.513 58.521 59.018 0.027 0.000 1.415 134 C CB 1.231 28.967 27.740 -0.006 0.000 1.770 134 C HN 1.112 nan 8.230 nan 0.000 0.466 135 T N 1.375 115.968 114.554 0.065 0.000 2.921 135 T HA 0.596 4.947 4.350 0.001 0.000 0.297 135 T C -0.760 173.966 174.700 0.044 0.000 1.013 135 T CA -0.342 61.811 62.100 0.089 0.000 0.990 135 T CB 1.620 70.577 68.868 0.148 0.000 1.023 135 T HN 0.778 nan 8.240 nan 0.000 0.447 136 V N 4.603 124.511 119.914 -0.010 0.000 2.394 136 V HA 0.599 4.719 4.120 0.001 0.000 0.282 136 V C -0.298 175.773 176.094 -0.038 0.000 1.031 136 V CA -0.696 61.524 62.300 -0.134 0.000 0.881 136 V CB 0.615 32.354 31.823 -0.140 0.000 0.982 136 V HN 1.086 nan 8.190 nan 0.000 0.451 137 H N 1.929 120.917 119.070 -0.137 0.000 2.961 137 H HA 0.691 5.248 4.556 0.001 0.000 0.371 137 H C -1.117 174.158 175.328 -0.089 0.000 1.190 137 H CA -1.101 54.895 56.048 -0.086 0.000 1.138 137 H CB 0.868 30.626 29.762 -0.005 0.000 1.816 137 H HN 0.322 nan 8.280 nan 0.000 0.551 138 F N 1.217 121.227 119.950 0.100 0.000 2.553 138 F HA 0.190 4.718 4.527 0.001 0.000 0.356 138 F C 0.407 176.304 175.800 0.162 0.000 1.142 138 F CA -0.122 57.924 58.000 0.077 0.000 1.322 138 F CB 0.568 39.618 39.000 0.083 0.000 1.126 138 F HN 0.337 nan 8.300 nan 0.000 0.599 139 V N 3.564 123.660 119.914 0.304 0.000 2.461 139 V HA 0.582 4.702 4.120 0.001 0.000 0.275 139 V C 0.376 176.619 176.094 0.248 0.000 1.047 139 V CA -0.531 61.930 62.300 0.268 0.000 0.955 139 V CB 0.573 32.515 31.823 0.200 0.000 0.988 139 V HN 0.906 nan 8.190 nan 0.000 0.471 140 A N 3.311 126.263 122.820 0.219 0.000 2.344 140 A HA 0.597 4.917 4.320 0.001 0.000 0.307 140 A C 1.033 178.696 177.584 0.131 0.000 1.151 140 A CA -0.435 51.690 52.037 0.148 0.000 0.842 140 A CB 1.017 20.083 19.000 0.109 0.000 1.350 140 A HN 0.836 nan 8.150 nan 0.000 0.459 141 E N 0.137 120.398 120.200 0.103 0.000 2.058 141 E HA -0.179 4.172 4.350 0.001 0.000 0.194 141 E C -0.173 176.472 176.600 0.074 0.000 0.997 141 E CA 1.074 57.531 56.400 0.094 0.000 0.801 141 E CB -0.010 29.734 29.700 0.074 0.000 0.746 141 E HN 0.695 nan 8.360 nan 0.000 0.450 142 D N 0.823 121.254 120.400 0.052 0.000 2.401 142 D HA -0.002 4.639 4.640 0.001 0.000 0.254 142 D C -0.623 175.689 176.300 0.021 0.000 1.192 142 D CA -0.048 53.968 54.000 0.027 0.000 0.885 142 D CB 1.049 41.854 40.800 0.007 0.000 1.147 142 D HN -0.111 nan 8.370 nan 0.000 0.478 143 V N 4.634 124.555 119.914 0.012 0.000 2.617 143 V HA -0.133 3.988 4.120 0.001 0.000 0.304 143 V C 0.735 176.785 176.094 -0.073 0.000 1.040 143 V CA 0.245 62.547 62.300 0.004 0.000 1.149 143 V CB 0.439 32.262 31.823 0.000 0.000 0.914 143 V HN 0.703 nan 8.190 nan 0.000 0.487 144 D N 3.084 123.422 120.400 -0.104 0.000 2.811 144 D HA -0.231 4.410 4.640 0.001 0.000 0.231 144 D C 0.759 176.798 176.300 -0.436 0.000 1.157 144 D CA 1.359 55.129 54.000 -0.382 0.000 0.716 144 D CB -0.764 39.756 40.800 -0.468 0.000 1.077 144 D HN 0.897 nan 8.370 nan 0.000 0.428 145 A N -0.753 121.908 122.820 -0.265 0.000 2.585 145 A HA 0.548 4.868 4.320 0.001 0.000 0.266 145 A C 1.253 178.787 177.584 -0.083 0.000 1.178 145 A CA 0.506 52.441 52.037 -0.170 0.000 0.966 145 A CB 0.639 19.588 19.000 -0.086 0.000 1.170 145 A HN 0.292 nan 8.150 nan 0.000 0.558 146 G N -0.521 108.262 108.800 -0.028 0.000 2.651 146 G HA2 0.414 4.375 3.960 0.001 0.000 0.260 146 G HA3 0.414 4.375 3.960 0.001 0.000 0.260 146 G C -0.154 174.846 174.900 0.166 0.000 1.216 146 G CA -0.339 44.855 45.100 0.157 0.000 0.913 146 G HN 0.226 nan 8.290 nan 0.000 0.535 147 Q N -0.492 119.455 119.800 0.245 0.000 2.300 147 Q HA 0.079 4.420 4.340 0.001 0.000 0.280 147 Q C 0.329 176.508 176.000 0.299 0.000 1.033 147 Q CA 0.421 56.376 55.803 0.253 0.000 0.903 147 Q CB 1.342 30.238 28.738 0.264 0.000 1.195 147 Q HN 0.360 nan 8.270 nan 0.000 0.386 148 I N 3.685 124.375 120.570 0.200 0.000 2.471 148 I HA -0.020 4.151 4.170 0.001 0.000 0.286 148 I C 1.367 177.592 176.117 0.179 0.000 1.079 148 I CA 0.075 61.476 61.300 0.168 0.000 1.398 148 I CB 0.528 38.594 38.000 0.110 0.000 1.403 148 I HN 0.582 nan 8.210 nan 0.000 0.530 149 I N 5.847 126.480 120.570 0.104 0.000 2.726 149 I HA 0.143 4.313 4.170 0.001 0.000 0.243 149 I C 0.342 176.555 176.117 0.160 0.000 1.082 149 I CA 0.626 61.976 61.300 0.083 0.000 1.447 149 I CB 0.171 38.087 38.000 -0.141 0.000 1.250 149 I HN 0.333 nan 8.210 nan 0.000 0.453 150 L N 0.122 121.407 121.223 0.103 0.000 2.393 150 L HA 0.501 4.842 4.340 0.001 0.000 0.260 150 L C -1.284 175.637 176.870 0.085 0.000 1.002 150 L CA -0.597 54.316 54.840 0.121 0.000 0.818 150 L CB 2.411 44.538 42.059 0.114 0.000 1.369 150 L HN 0.157 nan 8.230 nan 0.000 0.412 151 Q N 1.029 120.878 119.800 0.081 0.000 2.456 151 Q HA 0.541 4.882 4.340 0.001 0.000 0.284 151 Q C -1.616 174.418 176.000 0.057 0.000 1.061 151 Q CA -0.843 54.998 55.803 0.064 0.000 0.799 151 Q CB 3.567 32.341 28.738 0.060 0.000 1.445 151 Q HN 0.477 nan 8.270 nan 0.000 0.411 152 E N 0.524 120.754 120.200 0.049 0.000 2.278 152 E HA 0.605 4.956 4.350 0.001 0.000 0.272 152 E C -1.659 174.965 176.600 0.040 0.000 0.890 152 E CA -0.531 55.895 56.400 0.043 0.000 0.770 152 E CB 1.675 31.400 29.700 0.041 0.000 1.212 152 E HN 0.701 nan 8.360 nan 0.000 0.415 153 A N 2.878 125.720 122.820 0.037 0.000 2.354 153 A HA 0.572 4.893 4.320 0.001 0.000 0.269 153 A C -0.689 176.914 177.584 0.032 0.000 1.109 153 A CA -0.344 51.716 52.037 0.038 0.000 0.800 153 A CB 0.892 19.912 19.000 0.033 0.000 1.045 153 A HN 0.353 nan 8.150 nan 0.000 0.489 154 V N 4.395 124.330 119.914 0.035 0.000 2.686 154 V HA 0.418 4.539 4.120 0.001 0.000 0.306 154 V C -2.401 173.708 176.094 0.025 0.000 1.065 154 V CA -1.423 60.892 62.300 0.024 0.000 0.894 154 V CB 2.101 33.936 31.823 0.020 0.000 1.004 154 V HN 0.882 nan 8.190 nan 0.000 0.424 155 P HA 0.196 nan 4.420 nan 0.000 0.271 155 P C -0.629 176.675 177.300 0.006 0.000 1.218 155 P CA 0.016 63.124 63.100 0.013 0.000 0.780 155 P CB 1.039 32.743 31.700 0.007 0.000 0.901 156 V N 3.869 123.789 119.914 0.009 0.000 2.407 156 V HA 0.208 4.329 4.120 0.001 0.000 0.278 156 V C 0.842 176.931 176.094 -0.009 0.000 1.037 156 V CA -0.355 61.943 62.300 -0.004 0.000 0.900 156 V CB 0.667 32.491 31.823 0.002 0.000 0.983 156 V HN 0.433 nan 8.190 nan 0.000 0.459 157 K N 4.344 124.733 120.400 -0.019 0.000 2.201 157 K HA 0.445 4.765 4.320 0.001 0.000 0.278 157 K C 0.054 176.643 176.600 -0.018 0.000 1.027 157 K CA -0.670 55.606 56.287 -0.017 0.000 0.909 157 K CB 1.158 33.645 32.500 -0.022 0.000 1.062 157 K HN 0.559 nan 8.250 nan 0.000 0.465 158 R N 0.643 121.136 120.500 -0.013 0.000 2.504 158 R HA -0.086 4.255 4.340 0.001 0.000 0.291 158 R C 0.961 177.251 176.300 -0.017 0.000 0.974 158 R CA 1.203 57.296 56.100 -0.013 0.000 1.077 158 R CB -0.089 30.206 30.300 -0.008 0.000 0.926 158 R HN 1.052 nan 8.270 nan 0.000 0.407 159 G N 2.349 111.138 108.800 -0.019 0.000 2.159 159 G HA2 -0.254 3.707 3.960 0.001 0.000 0.256 159 G HA3 -0.254 3.707 3.960 0.001 0.000 0.256 159 G C -0.114 174.769 174.900 -0.029 0.000 0.977 159 G CA 0.003 45.090 45.100 -0.022 0.000 0.652 159 G HN 0.637 nan 8.290 nan 0.000 0.531 160 D N 1.422 121.801 120.400 -0.035 0.000 2.472 160 D HA 0.433 5.074 4.640 0.001 0.000 0.237 160 D C 1.456 177.725 176.300 -0.053 0.000 1.141 160 D CA 1.380 55.351 54.000 -0.049 0.000 0.875 160 D CB 0.899 41.664 40.800 -0.058 0.000 1.192 160 D HN 0.551 nan 8.370 nan 0.000 0.450 161 T N -1.937 112.580 114.554 -0.061 0.000 2.910 161 T HA 0.316 4.667 4.350 0.001 0.000 0.279 161 T C 1.524 176.171 174.700 -0.089 0.000 0.989 161 T CA -0.863 61.200 62.100 -0.061 0.000 0.968 161 T CB 0.634 69.471 68.868 -0.051 0.000 1.135 161 T HN 0.028 nan 8.240 nan 0.000 0.562 162 V N 1.189 121.056 119.914 -0.078 0.000 2.287 162 V HA -0.143 3.978 4.120 0.001 0.000 0.248 162 V C 3.146 179.148 176.094 -0.152 0.000 1.053 162 V CA 2.502 64.743 62.300 -0.098 0.000 1.027 162 V CB -1.652 30.148 31.823 -0.037 0.000 0.646 162 V HN 1.055 nan 8.190 nan 0.000 0.447 163 A N 0.688 123.448 122.820 -0.100 0.000 1.877 163 A HA -0.255 4.066 4.320 0.001 0.000 0.216 163 A C 2.515 180.027 177.584 -0.120 0.000 1.186 163 A CA 2.806 54.786 52.037 -0.095 0.000 0.620 163 A CB -1.076 17.890 19.000 -0.057 0.000 0.822 163 A HN 0.655 nan 8.150 nan 0.000 0.443 164 T N -2.113 112.376 114.554 -0.109 0.000 2.857 164 T HA -0.082 4.268 4.350 0.001 0.000 0.266 164 T C 1.768 176.380 174.700 -0.146 0.000 1.048 164 T CA 1.395 63.433 62.100 -0.104 0.000 1.139 164 T CB -0.431 68.392 68.868 -0.074 0.000 0.874 164 T HN 0.218 nan 8.240 nan 0.000 0.455 165 L N 1.475 122.577 121.223 -0.202 0.000 2.056 165 L HA 0.157 4.497 4.340 0.001 0.000 0.207 165 L C 2.742 179.348 176.870 -0.439 0.000 1.078 165 L CA 1.856 56.536 54.840 -0.267 0.000 0.749 165 L CB -1.229 40.671 42.059 -0.266 0.000 0.901 165 L HN 0.360 nan 8.230 nan 0.000 0.433 166 S N -0.856 114.474 115.700 -0.617 0.000 2.370 166 S HA -0.183 4.288 4.470 0.001 0.000 0.226 166 S C 1.913 176.373 174.600 -0.232 0.000 1.033 166 S CA 1.314 59.155 58.200 -0.599 0.000 1.011 166 S CB -0.305 62.679 63.200 -0.360 0.000 0.852 166 S HN 0.550 nan 8.310 nan 0.000 0.457 167 E N 0.976 121.075 120.200 -0.169 0.000 2.077 167 E HA -0.131 4.220 4.350 0.001 0.000 0.193 167 E C 2.238 178.775 176.600 -0.106 0.000 0.989 167 E CA 0.836 57.174 56.400 -0.104 0.000 0.800 167 E CB -0.412 29.244 29.700 -0.073 0.000 0.746 167 E HN 0.531 nan 8.360 nan 0.000 0.452 168 R N 0.570 121.004 120.500 -0.110 0.000 2.092 168 R HA -0.072 4.268 4.340 0.001 0.000 0.231 168 R C 2.282 178.535 176.300 -0.077 0.000 1.119 168 R CA 0.979 57.030 56.100 -0.081 0.000 0.970 168 R CB 0.025 30.283 30.300 -0.070 0.000 0.864 168 R HN 0.002 nan 8.270 nan 0.000 0.440 169 V N 1.227 121.093 119.914 -0.081 0.000 2.453 169 V HA -0.194 3.927 4.120 0.001 0.000 0.247 169 V C 2.115 178.156 176.094 -0.089 0.000 1.048 169 V CA 1.665 63.945 62.300 -0.034 0.000 1.049 169 V CB -0.366 31.509 31.823 0.086 0.000 0.672 169 V HN 0.333 nan 8.190 nan 0.000 0.457 170 K N -0.118 120.194 120.400 -0.146 0.000 2.103 170 K HA -0.155 4.165 4.320 0.001 0.000 0.207 170 K C 2.080 178.333 176.600 -0.578 0.000 1.048 170 K CA 1.377 57.463 56.287 -0.334 0.000 0.930 170 K CB -0.323 32.008 32.500 -0.282 0.000 0.716 170 K HN 0.372 nan 8.250 nan 0.000 0.444 171 L N 0.139 121.180 121.223 -0.304 0.000 2.079 171 L HA -0.228 4.113 4.340 0.001 0.000 0.210 171 L C 2.499 179.312 176.870 -0.094 0.000 1.081 171 L CA 1.258 55.993 54.840 -0.174 0.000 0.752 171 L CB -0.520 41.501 42.059 -0.062 0.000 0.896 171 L HN 0.250 nan 8.230 nan 0.000 0.433 172 A N -0.441 122.333 122.820 -0.078 0.000 1.930 172 A HA -0.141 4.179 4.320 0.001 0.000 0.215 172 A C 2.112 179.700 177.584 0.006 0.000 1.176 172 A CA 0.921 52.950 52.037 -0.014 0.000 0.632 172 A CB -0.281 18.717 19.000 -0.002 0.000 0.819 172 A HN 0.394 nan 8.150 nan 0.000 0.445 173 E N -0.391 119.783 120.200 -0.043 0.000 2.097 173 E HA -0.249 4.101 4.350 0.001 0.000 0.196 173 E C 1.633 178.347 176.600 0.190 0.000 1.000 173 E CA 1.590 58.008 56.400 0.030 0.000 0.804 173 E CB -0.418 29.276 29.700 -0.011 0.000 0.740 173 E HN 0.853 nan 8.360 nan 0.000 0.454 174 H N -0.032 119.092 119.070 0.089 0.000 2.521 174 H HA -0.006 4.550 4.556 0.001 0.000 0.286 174 H C 1.800 177.173 175.328 0.074 0.000 1.034 174 H CA 0.497 56.596 56.048 0.085 0.000 1.278 174 H CB 0.252 30.047 29.762 0.055 0.000 1.386 174 H HN 0.032 nan 8.280 nan 0.000 0.567 175 K N 0.676 121.182 120.400 0.175 0.000 2.078 175 K HA 0.013 4.334 4.320 0.001 0.000 0.203 175 K C 2.193 178.867 176.600 0.123 0.000 1.043 175 K CA 0.982 57.341 56.287 0.121 0.000 0.960 175 K CB 0.188 32.739 32.500 0.085 0.000 0.761 175 K HN 0.274 nan 8.250 nan 0.000 0.448 176 I N -1.713 118.933 120.570 0.127 0.000 2.500 176 I HA -0.083 4.088 4.170 0.001 0.000 0.252 176 I C 2.032 178.265 176.117 0.193 0.000 1.142 176 I CA 0.870 62.246 61.300 0.126 0.000 1.451 176 I CB -0.227 37.826 38.000 0.089 0.000 1.093 176 I HN -0.074 nan 8.210 nan 0.000 0.430 177 F N 3.175 123.141 119.950 0.027 0.000 2.075 177 F HA 0.079 4.606 4.527 0.001 0.000 0.297 177 F C -0.404 175.387 175.800 -0.016 0.000 1.113 177 F CA 0.831 58.832 58.000 0.001 0.000 1.218 177 F CB -2.052 36.960 39.000 0.020 0.000 0.984 177 F HN 0.065 nan 8.300 nan 0.000 0.472 178 P HA -0.145 nan 4.420 nan 0.000 0.215 178 P C 1.627 178.931 177.300 0.006 0.000 1.153 178 P CA 2.419 65.501 63.100 -0.030 0.000 0.853 178 P CB -0.315 31.378 31.700 -0.012 0.000 0.788 179 A N 0.001 122.854 122.820 0.055 0.000 1.902 179 A HA -0.115 4.206 4.320 0.001 0.000 0.217 179 A C 2.332 179.934 177.584 0.029 0.000 1.181 179 A CA 2.182 54.248 52.037 0.048 0.000 0.623 179 A CB -1.584 17.461 19.000 0.075 0.000 0.818 179 A HN 0.205 nan 8.150 nan 0.000 0.443 180 A N -0.636 122.215 122.820 0.052 0.000 1.929 180 A HA 0.057 4.378 4.320 0.001 0.000 0.216 180 A C 2.100 179.659 177.584 -0.042 0.000 1.176 180 A CA 1.577 53.615 52.037 0.002 0.000 0.628 180 A CB -0.583 18.441 19.000 0.040 0.000 0.816 180 A HN 0.686 nan 8.150 nan 0.000 0.444 181 L N -0.349 120.859 121.223 -0.026 0.000 2.012 181 L HA -0.216 4.125 4.340 0.001 0.000 0.210 181 L C 2.354 179.180 176.870 -0.074 0.000 1.073 181 L CA 2.318 57.107 54.840 -0.086 0.000 0.748 181 L CB -0.780 41.174 42.059 -0.175 0.000 0.891 181 L HN 0.349 nan 8.230 nan 0.000 0.431 182 Q N -0.280 119.485 119.800 -0.059 0.000 2.096 182 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 182 Q C 2.399 178.363 176.000 -0.059 0.000 0.982 182 Q CA 2.079 57.853 55.803 -0.048 0.000 0.850 182 Q CB -0.619 28.103 28.738 -0.027 0.000 0.901 182 Q HN 0.576 nan 8.270 nan 0.000 0.422 183 L N -0.400 120.772 121.223 -0.086 0.000 2.012 183 L HA -0.186 4.154 4.340 0.001 0.000 0.210 183 L C 2.426 179.206 176.870 -0.149 0.000 1.073 183 L CA 0.984 55.729 54.840 -0.158 0.000 0.748 183 L CB -0.514 41.389 42.059 -0.261 0.000 0.891 183 L HN 0.049 nan 8.230 nan 0.000 0.431 184 V N -0.321 119.526 119.914 -0.111 0.000 2.407 184 V HA -0.171 3.950 4.120 0.001 0.000 0.245 184 V C 2.679 178.763 176.094 -0.016 0.000 1.041 184 V CA 1.529 63.804 62.300 -0.042 0.000 1.040 184 V CB -0.665 31.149 31.823 -0.015 0.000 0.671 184 V HN 0.446 nan 8.190 nan 0.000 0.455 185 A N 0.837 123.639 122.820 -0.029 0.000 1.972 185 A HA -0.192 4.128 4.320 0.001 0.000 0.219 185 A C 2.412 179.986 177.584 -0.016 0.000 1.169 185 A CA 2.191 54.218 52.037 -0.018 0.000 0.635 185 A CB -0.587 18.396 19.000 -0.029 0.000 0.810 185 A HN 0.684 nan 8.150 nan 0.000 0.446 186 S N -2.124 113.559 115.700 -0.028 0.000 2.558 186 S HA 0.363 4.834 4.470 0.001 0.000 0.217 186 S C 1.444 176.032 174.600 -0.021 0.000 0.975 186 S CA 1.024 59.212 58.200 -0.021 0.000 0.912 186 S CB -0.301 62.886 63.200 -0.023 0.000 0.776 186 S HN 1.912 nan 8.310 nan 0.000 0.526 187 G N 0.680 109.464 108.800 -0.027 0.000 2.143 187 G HA2 -0.301 3.660 3.960 0.001 0.000 0.248 187 G HA3 -0.301 3.660 3.960 0.001 0.000 0.248 187 G C 0.664 175.537 174.900 -0.044 0.000 0.991 187 G CA 0.644 45.730 45.100 -0.025 0.000 0.689 187 G HN 0.514 nan 8.290 nan 0.000 0.522 188 T N -0.882 113.623 114.554 -0.081 0.000 2.857 188 T HA 0.217 4.567 4.350 0.001 0.000 0.266 188 T C 1.082 175.625 174.700 -0.261 0.000 1.048 188 T CA 1.422 63.454 62.100 -0.114 0.000 1.139 188 T CB 0.328 69.123 68.868 -0.123 0.000 0.874 188 T HN 0.373 nan 8.240 nan 0.000 0.455 189 V N 1.825 121.542 119.914 -0.328 0.000 2.448 189 V HA 0.456 4.576 4.120 0.001 0.000 0.295 189 V C -0.654 175.404 176.094 -0.059 0.000 1.025 189 V CA -0.810 61.255 62.300 -0.392 0.000 0.859 189 V CB 1.817 33.269 31.823 -0.619 0.000 0.988 189 V HN 0.276 nan 8.190 nan 0.000 0.431 190 Q N 3.049 122.843 119.800 -0.010 0.000 2.451 190 Q HA 0.572 4.913 4.340 0.001 0.000 0.281 190 Q C -1.197 174.741 176.000 -0.103 0.000 1.099 190 Q CA -0.876 54.932 55.803 0.008 0.000 0.806 190 Q CB 3.162 31.879 28.738 -0.034 0.000 1.419 190 Q HN 0.539 nan 8.270 nan 0.000 0.427 191 L N 1.973 122.953 121.223 -0.406 0.000 2.278 191 L HA 0.404 4.745 4.340 0.001 0.000 0.287 191 L C 0.320 177.045 176.870 -0.242 0.000 1.072 191 L CA 0.059 54.583 54.840 -0.526 0.000 0.819 191 L CB 0.308 41.835 42.059 -0.886 0.000 1.176 191 L HN 0.807 nan 8.230 nan 0.000 0.435 192 G N 2.847 111.565 108.800 -0.137 0.000 2.616 192 G HA2 0.062 4.022 3.960 0.001 0.000 0.268 192 G HA3 0.062 4.022 3.960 0.001 0.000 0.268 192 G C 0.537 175.390 174.900 -0.079 0.000 1.213 192 G CA -0.294 44.760 45.100 -0.076 0.000 0.926 192 G HN 0.814 nan 8.290 nan 0.000 0.523 193 E N 0.103 120.270 120.200 -0.054 0.000 2.110 193 E HA -0.170 4.181 4.350 0.001 0.000 0.193 193 E C 1.951 178.527 176.600 -0.039 0.000 0.988 193 E CA 1.294 57.666 56.400 -0.048 0.000 0.804 193 E CB 0.036 29.715 29.700 -0.035 0.000 0.745 193 E HN 0.606 nan 8.360 nan 0.000 0.458 194 N N -0.079 118.605 118.700 -0.027 0.000 2.567 194 N HA -0.037 4.703 4.740 0.001 0.000 0.195 194 N C 0.993 176.491 175.510 -0.020 0.000 1.242 194 N CA 1.024 54.063 53.050 -0.018 0.000 0.884 194 N CB -0.032 38.451 38.487 -0.006 0.000 1.007 194 N HN 0.217 nan 8.380 nan 0.000 0.450 195 G N -0.778 107.999 108.800 -0.038 0.000 2.189 195 G HA2 -0.312 3.649 3.960 0.001 0.000 0.267 195 G HA3 -0.312 3.649 3.960 0.001 0.000 0.267 195 G C -0.101 174.781 174.900 -0.031 0.000 0.975 195 G CA 0.538 45.612 45.100 -0.043 0.000 0.644 195 G HN 0.454 nan 8.290 nan 0.000 0.537 196 K N -0.045 120.346 120.400 -0.015 0.000 2.118 196 K HA 0.558 4.879 4.320 0.001 0.000 0.254 196 K C 0.486 177.105 176.600 0.033 0.000 0.961 196 K CA -1.110 55.190 56.287 0.022 0.000 0.876 196 K CB 2.274 34.797 32.500 0.037 0.000 1.077 196 K HN 0.343 nan 8.250 nan 0.000 0.440 197 I N 0.788 121.419 120.570 0.101 0.000 2.775 197 I HA -0.093 4.078 4.170 0.001 0.000 0.290 197 I C -0.524 175.701 176.117 0.181 0.000 1.203 197 I CA 0.280 61.683 61.300 0.171 0.000 1.433 197 I CB 0.354 38.526 38.000 0.286 0.000 1.354 197 I HN 0.502 nan 8.210 nan 0.000 0.579 198 C N 8.077 127.466 119.300 0.149 0.000 2.482 198 C HA 0.569 5.030 4.460 0.001 0.000 0.317 198 C C -1.125 173.967 174.990 0.170 0.000 1.197 198 C CA -0.586 58.533 59.018 0.170 0.000 1.432 198 C CB 0.198 27.985 27.740 0.079 0.000 2.062 198 C HN 0.877 nan 8.230 nan 0.000 0.471 199 W N 5.217 126.549 121.300 0.054 0.000 2.433 199 W HA 0.620 5.281 4.660 0.001 0.000 0.315 199 W C 0.031 176.573 176.519 0.038 0.000 1.087 199 W CA -0.311 57.065 57.345 0.053 0.000 1.205 199 W CB 1.382 30.870 29.460 0.047 0.000 1.288 199 W HN 0.565 nan 8.180 nan 0.000 0.504 200 V N 0.000 120.031 119.914 0.196 0.000 2.409 200 V HA 0.000 4.121 4.120 0.001 0.000 0.244 200 V CA 0.000 62.381 62.300 0.134 0.000 1.235 200 V CB 0.000 31.861 31.823 0.064 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556