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 2o7o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALTDRPAA PDENLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.562 174.600 -0.064 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 R N 0.620 121.084 120.500 -0.059 0.000 2.537 3 R HA 0.487 4.826 4.340 -0.002 0.000 0.280 3 R C -0.208 176.022 176.300 -0.117 0.000 1.058 3 R CA 0.038 56.094 56.100 -0.073 0.000 1.057 3 R CB -0.404 29.867 30.300 -0.048 0.000 0.973 3 R HN 0.672 nan 8.270 nan 0.000 0.438 4 L N 4.289 125.405 121.223 -0.177 0.000 3.218 4 L HA 0.252 4.591 4.340 -0.002 0.000 0.279 4 L C -0.146 176.578 176.870 -0.243 0.000 1.287 4 L CA -0.684 53.947 54.840 -0.349 0.000 1.024 4 L CB -0.419 41.178 42.059 -0.769 0.000 1.409 4 L HN 0.683 nan 8.230 nan 0.000 0.580 5 N N -0.058 118.597 118.700 -0.075 0.000 2.354 5 N HA 0.078 4.817 4.740 -0.002 0.000 0.246 5 N C 0.936 176.452 175.510 0.010 0.000 1.285 5 N CA -0.288 52.770 53.050 0.013 0.000 0.925 5 N CB 0.718 39.216 38.487 0.019 0.000 1.174 5 N HN -0.016 nan 8.380 nan 0.000 0.478 6 R N -0.098 120.431 120.500 0.048 0.000 2.112 6 R HA -0.228 4.111 4.340 -0.002 0.000 0.242 6 R C 1.765 178.068 176.300 0.005 0.000 1.137 6 R CA 2.051 58.171 56.100 0.033 0.000 0.944 6 R CB -0.354 29.963 30.300 0.030 0.000 0.857 6 R HN 0.825 nan 8.270 nan 0.000 0.435 7 E N 0.152 120.353 120.200 0.002 0.000 2.070 7 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 7 E C 1.729 178.321 176.600 -0.014 0.000 1.004 7 E CA 1.900 58.296 56.400 -0.007 0.000 0.805 7 E CB 0.086 29.783 29.700 -0.004 0.000 0.744 7 E HN 0.230 nan 8.360 nan 0.000 0.451 8 S N -0.242 115.445 115.700 -0.020 0.000 2.395 8 S HA -0.079 4.390 4.470 -0.002 0.000 0.225 8 S C 2.038 176.617 174.600 -0.036 0.000 1.027 8 S CA 0.816 58.998 58.200 -0.029 0.000 0.965 8 S CB 0.036 63.212 63.200 -0.041 0.000 0.812 8 S HN 0.132 nan 8.310 nan 0.000 0.482 9 V N 2.328 122.216 119.914 -0.043 0.000 2.295 9 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 9 V C 2.081 178.159 176.094 -0.026 0.000 1.049 9 V CA 1.607 63.885 62.300 -0.036 0.000 1.024 9 V CB -0.663 31.145 31.823 -0.024 0.000 0.648 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 I N -0.204 120.351 120.570 -0.025 0.000 2.142 10 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 10 I C 2.381 178.470 176.117 -0.046 0.000 1.078 10 I CA 1.648 62.926 61.300 -0.038 0.000 1.343 10 I CB -0.581 37.398 38.000 -0.035 0.000 1.046 10 I HN 0.293 nan 8.210 nan 0.000 0.405 11 D N 1.052 121.434 120.400 -0.029 0.000 2.154 11 D HA -0.254 4.385 4.640 -0.002 0.000 0.190 11 D C 2.189 178.481 176.300 -0.014 0.000 1.003 11 D CA 2.080 56.071 54.000 -0.015 0.000 0.849 11 D CB -0.186 40.612 40.800 -0.002 0.000 0.942 11 D HN 0.413 nan 8.370 nan 0.000 0.446 12 A N 0.594 123.404 122.820 -0.017 0.000 1.929 12 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 12 A C 2.299 179.875 177.584 -0.013 0.000 1.176 12 A CA 1.977 54.008 52.037 -0.010 0.000 0.628 12 A CB -0.598 18.394 19.000 -0.014 0.000 0.816 12 A HN 0.242 nan 8.150 nan 0.000 0.444 13 A N -0.473 122.332 122.820 -0.025 0.000 1.908 13 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 13 A C 2.055 179.609 177.584 -0.050 0.000 1.181 13 A CA 1.794 53.812 52.037 -0.031 0.000 0.627 13 A CB -0.543 18.436 19.000 -0.036 0.000 0.818 13 A HN 0.421 nan 8.150 nan 0.000 0.445 14 L N 0.078 121.249 121.223 -0.087 0.000 2.056 14 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 14 L C 2.406 179.258 176.870 -0.030 0.000 1.078 14 L CA 2.369 57.109 54.840 -0.167 0.000 0.749 14 L CB -0.973 40.910 42.059 -0.295 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 E N -0.797 119.416 120.200 0.022 0.000 2.058 15 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 15 E C 2.235 178.861 176.600 0.043 0.000 0.997 15 E CA 1.497 57.934 56.400 0.061 0.000 0.801 15 E CB -0.209 29.519 29.700 0.047 0.000 0.746 15 E HN 0.314 nan 8.360 nan 0.000 0.450 16 L N 0.968 122.202 121.223 0.018 0.000 2.083 16 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 16 L C 2.338 179.219 176.870 0.018 0.000 1.083 16 L CA 1.367 56.216 54.840 0.015 0.000 0.752 16 L CB -0.599 41.464 42.059 0.007 0.000 0.899 16 L HN 0.341 nan 8.230 nan 0.000 0.433 17 L N -0.246 120.985 121.223 0.013 0.000 2.056 17 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 17 L C 2.187 179.087 176.870 0.049 0.000 1.078 17 L CA 2.019 56.869 54.840 0.017 0.000 0.749 17 L CB -1.009 41.044 42.059 -0.010 0.000 0.901 17 L HN 0.422 nan 8.230 nan 0.000 0.433 18 N N -0.576 118.177 118.700 0.089 0.000 2.309 18 N HA -0.173 4.566 4.740 -0.002 0.000 0.182 18 N C 1.670 177.214 175.510 0.056 0.000 1.018 18 N CA 1.427 54.546 53.050 0.114 0.000 0.876 18 N CB 0.054 38.660 38.487 0.198 0.000 0.972 18 N HN 0.563 nan 8.380 nan 0.000 0.434 19 E N -1.302 118.924 120.200 0.042 0.000 2.005 19 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 19 E C 1.261 177.871 176.600 0.016 0.000 0.987 19 E CA 1.781 58.196 56.400 0.024 0.000 0.814 19 E CB -0.088 29.624 29.700 0.020 0.000 0.772 19 E HN 0.502 nan 8.360 nan 0.000 0.453 20 T N -1.844 112.719 114.554 0.015 0.000 3.054 20 T HA 0.437 4.786 4.350 -0.002 0.000 0.255 20 T C 0.820 175.525 174.700 0.009 0.000 1.035 20 T CA -0.036 62.070 62.100 0.009 0.000 0.941 20 T CB 0.629 69.502 68.868 0.008 0.000 1.026 20 T HN 0.387 nan 8.240 nan 0.000 0.533 21 G N 1.596 110.404 108.800 0.014 0.000 2.741 21 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.222 21 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.222 21 G C 0.426 175.332 174.900 0.010 0.000 1.364 21 G CA -0.187 44.920 45.100 0.012 0.000 0.866 21 G HN 0.408 nan 8.290 nan 0.000 0.555 22 I N -0.382 120.192 120.570 0.008 0.000 2.394 22 I HA -0.055 4.114 4.170 -0.002 0.000 0.251 22 I C 2.240 178.361 176.117 0.006 0.000 1.136 22 I CA 2.158 63.462 61.300 0.007 0.000 1.425 22 I CB -0.147 37.857 38.000 0.007 0.000 1.079 22 I HN 0.550 nan 8.210 nan 0.000 0.425 23 D N 0.600 121.004 120.400 0.005 0.000 2.182 23 D HA -0.138 4.501 4.640 -0.002 0.000 0.201 23 D C 1.982 178.286 176.300 0.006 0.000 0.986 23 D CA 1.419 55.422 54.000 0.005 0.000 0.847 23 D CB -0.318 40.484 40.800 0.003 0.000 0.942 23 D HN 0.491 nan 8.370 nan 0.000 0.467 24 G N -0.425 108.379 108.800 0.007 0.000 2.880 24 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.209 24 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.209 24 G C 0.624 175.529 174.900 0.009 0.000 1.157 24 G CA -0.298 44.807 45.100 0.008 0.000 0.779 24 G HN 0.181 nan 8.290 nan 0.000 0.539 25 L N 3.583 124.811 121.223 0.008 0.000 2.416 25 L HA 0.318 4.657 4.340 -0.002 0.000 0.243 25 L C 0.826 177.703 176.870 0.012 0.000 1.373 25 L CA -0.156 54.688 54.840 0.007 0.000 1.227 25 L CB -0.911 41.149 42.059 0.002 0.000 1.428 25 L HN 0.100 nan 8.230 nan 0.000 0.425 26 T N -2.818 111.745 114.554 0.015 0.000 2.895 26 T HA 0.342 4.691 4.350 -0.002 0.000 0.283 26 T C 1.421 176.138 174.700 0.028 0.000 1.014 26 T CA -0.047 62.065 62.100 0.021 0.000 1.037 26 T CB 1.347 70.226 68.868 0.019 0.000 1.006 26 T HN 0.460 nan 8.240 nan 0.000 0.468 27 T N 0.298 114.875 114.554 0.039 0.000 2.759 27 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 27 T C 1.891 176.621 174.700 0.050 0.000 1.042 27 T CA 1.141 63.273 62.100 0.054 0.000 1.140 27 T CB -0.499 68.417 68.868 0.079 0.000 0.864 27 T HN 0.742 nan 8.240 nan 0.000 0.455 28 R N 1.236 121.760 120.500 0.041 0.000 2.103 28 R HA -0.135 4.204 4.340 -0.002 0.000 0.242 28 R C 2.302 178.618 176.300 0.026 0.000 1.142 28 R CA 1.701 57.820 56.100 0.032 0.000 0.960 28 R CB -0.168 30.146 30.300 0.024 0.000 0.858 28 R HN 0.313 nan 8.270 nan 0.000 0.439 29 K N -0.023 120.390 120.400 0.022 0.000 2.228 29 K HA -0.035 4.284 4.320 -0.002 0.000 0.202 29 K C 1.726 178.336 176.600 0.017 0.000 1.051 29 K CA 0.482 56.780 56.287 0.017 0.000 0.960 29 K CB -0.158 32.350 32.500 0.014 0.000 0.743 29 K HN 0.086 nan 8.250 nan 0.000 0.458 30 L N 0.585 121.820 121.223 0.021 0.000 2.083 30 L HA -0.044 4.295 4.340 -0.002 0.000 0.209 30 L C 1.922 178.804 176.870 0.020 0.000 1.083 30 L CA 1.850 56.702 54.840 0.018 0.000 0.752 30 L CB -0.896 41.176 42.059 0.022 0.000 0.899 30 L HN 0.156 nan 8.230 nan 0.000 0.433 31 A N -1.112 121.726 122.820 0.030 0.000 1.883 31 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 31 A C 2.306 179.902 177.584 0.019 0.000 1.186 31 A CA 1.833 53.889 52.037 0.032 0.000 0.624 31 A CB -0.768 18.259 19.000 0.044 0.000 0.822 31 A HN 0.614 nan 8.150 nan 0.000 0.444 32 Q N -0.140 119.670 119.800 0.017 0.000 2.061 32 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 32 Q C 2.206 178.210 176.000 0.007 0.000 0.984 32 Q CA 2.265 58.075 55.803 0.011 0.000 0.846 32 Q CB -0.222 28.523 28.738 0.011 0.000 0.902 32 Q HN 0.743 nan 8.270 nan 0.000 0.421 33 K N 0.152 120.556 120.400 0.007 0.000 2.063 33 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 33 K C 2.150 178.749 176.600 -0.002 0.000 1.048 33 K CA 1.157 57.446 56.287 0.003 0.000 0.928 33 K CB -0.168 32.335 32.500 0.004 0.000 0.713 33 K HN 0.221 nan 8.250 nan 0.000 0.442 34 L N -0.106 121.115 121.223 -0.004 0.000 2.376 34 L HA 0.040 4.379 4.340 -0.002 0.000 0.219 34 L C 0.996 177.858 176.870 -0.014 0.000 1.133 34 L CA 0.638 55.469 54.840 -0.015 0.000 0.816 34 L CB -0.239 41.806 42.059 -0.022 0.000 0.933 34 L HN 0.637 nan 8.230 nan 0.000 0.449 35 G N 1.503 110.300 108.800 -0.005 0.000 2.256 35 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.272 35 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.272 35 G C 0.017 174.915 174.900 -0.003 0.000 1.076 35 G CA 0.537 45.634 45.100 -0.004 0.000 0.882 35 G HN 0.476 nan 8.290 nan 0.000 0.497 36 I N -4.586 115.986 120.570 0.004 0.000 3.042 36 I HA 0.861 5.030 4.170 -0.002 0.000 0.310 36 I C -0.180 175.952 176.117 0.025 0.000 1.117 36 I CA -1.641 59.666 61.300 0.011 0.000 1.003 36 I CB 1.718 39.725 38.000 0.012 0.000 1.228 36 I HN -0.130 nan 8.210 nan 0.000 0.443 37 E N 2.084 122.302 120.200 0.031 0.000 2.349 37 E HA 0.168 4.517 4.350 -0.002 0.000 0.262 37 E C 0.316 176.953 176.600 0.062 0.000 1.088 37 E CA -0.293 56.130 56.400 0.038 0.000 0.899 37 E CB 1.194 30.914 29.700 0.032 0.000 1.044 37 E HN 0.663 nan 8.360 nan 0.000 0.420 38 Q N 0.768 120.604 119.800 0.060 0.000 2.084 38 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 38 Q C -0.804 175.276 176.000 0.133 0.000 0.978 38 Q CA 1.520 57.374 55.803 0.086 0.000 0.844 38 Q CB -0.834 27.939 28.738 0.058 0.000 0.898 38 Q HN 0.372 nan 8.270 nan 0.000 0.426 39 P HA -0.098 nan 4.420 nan 0.000 0.220 39 P C 0.998 178.438 177.300 0.233 0.000 1.148 39 P CA 1.279 64.468 63.100 0.147 0.000 0.803 39 P CB -0.032 31.715 31.700 0.078 0.000 0.782 40 T N -0.028 114.629 114.554 0.170 0.000 2.777 40 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 40 T C 1.639 176.524 174.700 0.308 0.000 1.040 40 T CA 0.976 63.184 62.100 0.181 0.000 1.141 40 T CB -0.832 68.095 68.868 0.099 0.000 0.868 40 T HN 0.022 nan 8.240 nan 0.000 0.444 41 L N 0.418 121.794 121.223 0.254 0.000 2.056 41 L HA 0.030 4.369 4.340 -0.002 0.000 0.207 41 L C 2.116 179.175 176.870 0.315 0.000 1.078 41 L CA 1.588 56.588 54.840 0.267 0.000 0.749 41 L CB -0.916 41.244 42.059 0.168 0.000 0.901 41 L HN 0.317 nan 8.230 nan 0.000 0.433 42 Y N -1.519 118.884 120.300 0.172 0.000 2.315 42 Y HA -0.311 4.238 4.550 -0.002 0.000 0.288 42 Y C 2.176 178.162 175.900 0.143 0.000 1.154 42 Y CA 1.775 59.953 58.100 0.129 0.000 1.229 42 Y CB -0.598 37.916 38.460 0.091 0.000 0.980 42 Y HN 0.415 nan 8.280 nan 0.000 0.540 43 W N 0.207 121.495 121.300 -0.019 0.000 2.374 43 W HA -0.225 4.435 4.660 0.001 0.000 0.288 43 W C 2.145 178.434 176.519 -0.383 0.000 1.218 43 W CA 2.340 59.554 57.345 -0.220 0.000 1.245 43 W CB -0.149 29.189 29.460 -0.203 0.000 1.126 43 W HN 0.169 nan 8.180 nan 0.000 0.545 44 H N -2.248 116.985 119.070 0.272 0.000 2.476 44 H HA 0.211 4.766 4.556 -0.001 0.000 0.292 44 H C -0.263 175.055 175.328 -0.018 0.000 1.019 44 H CA 0.992 57.150 56.048 0.183 0.000 1.330 44 H CB 0.081 29.971 29.762 0.214 0.000 1.451 44 H HN -0.229 nan 8.280 nan 0.000 0.535 45 V N 2.537 122.483 119.914 0.053 0.000 2.524 45 V HA 0.134 4.253 4.120 -0.002 0.000 0.297 45 V C 0.513 176.534 176.094 -0.121 0.000 1.035 45 V CA -0.715 61.574 62.300 -0.019 0.000 0.867 45 V CB 2.547 34.398 31.823 0.046 0.000 1.004 45 V HN 0.079 nan 8.190 nan 0.000 0.426 46 K N 2.915 123.198 120.400 -0.195 0.000 2.243 46 K HA 0.140 4.459 4.320 -0.002 0.000 0.201 46 K C 0.426 177.033 176.600 0.012 0.000 1.051 46 K CA 0.767 56.901 56.287 -0.255 0.000 0.970 46 K CB 0.097 32.438 32.500 -0.265 0.000 0.755 46 K HN 0.952 nan 8.250 nan 0.000 0.465 47 N N -2.004 116.703 118.700 0.012 0.000 3.227 47 N HA 0.038 4.777 4.740 -0.002 0.000 0.241 47 N C 0.044 175.568 175.510 0.024 0.000 1.480 47 N CA -0.702 52.374 53.050 0.044 0.000 0.886 47 N CB 0.852 39.364 38.487 0.042 0.000 1.406 47 N HN -0.268 nan 8.380 nan 0.000 0.514 48 K N -0.434 119.981 120.400 0.026 0.000 2.057 48 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 48 K C 1.797 178.400 176.600 0.005 0.000 1.050 48 K CA 1.163 57.460 56.287 0.016 0.000 0.935 48 K CB -0.076 32.434 32.500 0.017 0.000 0.715 48 K HN 0.451 nan 8.250 nan 0.000 0.439 49 R N 0.975 121.477 120.500 0.004 0.000 2.096 49 R HA -0.107 4.232 4.340 -0.002 0.000 0.240 49 R C 1.906 178.199 176.300 -0.012 0.000 1.139 49 R CA 1.984 58.081 56.100 -0.004 0.000 0.952 49 R CB -0.977 29.322 30.300 -0.002 0.000 0.854 49 R HN 0.316 nan 8.270 nan 0.000 0.436 50 A N 0.265 123.076 122.820 -0.015 0.000 1.908 50 A HA -0.146 4.174 4.320 -0.002 0.000 0.218 50 A C 2.088 179.659 177.584 -0.023 0.000 1.181 50 A CA 1.624 53.646 52.037 -0.025 0.000 0.627 50 A CB -0.713 18.266 19.000 -0.036 0.000 0.818 50 A HN 0.362 nan 8.150 nan 0.000 0.445 51 L N -0.347 120.866 121.223 -0.015 0.000 2.044 51 L HA -0.016 4.323 4.340 -0.002 0.000 0.205 51 L C 2.361 179.218 176.870 -0.022 0.000 1.075 51 L CA 1.476 56.307 54.840 -0.015 0.000 0.747 51 L CB -0.593 41.462 42.059 -0.006 0.000 0.903 51 L HN 0.410 nan 8.230 nan 0.000 0.435 52 L N -0.656 120.556 121.223 -0.018 0.000 2.012 52 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 52 L C 2.219 179.073 176.870 -0.027 0.000 1.073 52 L CA 1.475 56.303 54.840 -0.020 0.000 0.748 52 L CB -0.874 41.177 42.059 -0.013 0.000 0.891 52 L HN 0.277 nan 8.230 nan 0.000 0.431 53 D N 0.066 120.449 120.400 -0.029 0.000 2.144 53 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 53 D C 2.159 178.439 176.300 -0.032 0.000 0.984 53 D CA 1.533 55.512 54.000 -0.036 0.000 0.834 53 D CB -0.003 40.778 40.800 -0.032 0.000 0.955 53 D HN 0.352 nan 8.370 nan 0.000 0.465 54 A N 0.060 122.863 122.820 -0.029 0.000 1.930 54 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 54 A C 2.027 179.593 177.584 -0.029 0.000 1.176 54 A CA 0.490 52.510 52.037 -0.027 0.000 0.632 54 A CB -0.383 18.602 19.000 -0.026 0.000 0.819 54 A HN 0.100 nan 8.150 nan 0.000 0.445 55 L N -0.094 121.106 121.223 -0.038 0.000 2.083 55 L HA -0.108 4.232 4.340 -0.002 0.000 0.209 55 L C 2.949 179.803 176.870 -0.027 0.000 1.083 55 L CA 1.761 56.566 54.840 -0.059 0.000 0.752 55 L CB -1.137 40.876 42.059 -0.076 0.000 0.899 55 L HN 0.401 nan 8.230 nan 0.000 0.433 56 A N -0.841 121.978 122.820 -0.003 0.000 1.873 56 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 56 A C 2.389 180.025 177.584 0.088 0.000 1.193 56 A CA 2.230 54.294 52.037 0.046 0.000 0.629 56 A CB -1.036 17.945 19.000 -0.031 0.000 0.826 56 A HN 0.218 nan 8.150 nan 0.000 0.447 57 V N 0.049 119.988 119.914 0.043 0.000 2.343 57 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 57 V C 2.582 178.717 176.094 0.068 0.000 1.051 57 V CA 2.488 64.824 62.300 0.059 0.000 1.036 57 V CB -0.743 31.090 31.823 0.017 0.000 0.654 57 V HN 0.793 nan 8.190 nan 0.000 0.451 58 E N 0.292 120.511 120.200 0.031 0.000 2.216 58 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 58 E C 1.934 178.566 176.600 0.053 0.000 0.988 58 E CA 1.002 57.414 56.400 0.020 0.000 0.834 58 E CB -0.318 29.368 29.700 -0.023 0.000 0.772 58 E HN 0.597 nan 8.360 nan 0.000 0.479 59 I N 0.414 121.023 120.570 0.064 0.000 2.264 59 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 59 I C 2.056 178.333 176.117 0.267 0.000 1.111 59 I CA 0.986 62.391 61.300 0.176 0.000 1.382 59 I CB -0.188 37.901 38.000 0.149 0.000 1.060 59 I HN 0.213 nan 8.210 nan 0.000 0.418 60 L N 0.102 121.467 121.223 0.236 0.000 2.131 60 L HA -0.067 4.272 4.340 -0.002 0.000 0.206 60 L C 2.812 179.827 176.870 0.243 0.000 1.087 60 L CA 0.917 55.938 54.840 0.303 0.000 0.767 60 L CB -0.686 41.573 42.059 0.333 0.000 0.917 60 L HN 0.192 nan 8.230 nan 0.000 0.441 61 A N 0.362 123.270 122.820 0.148 0.000 1.972 61 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 61 A C 2.394 179.997 177.584 0.031 0.000 1.169 61 A CA 1.358 53.442 52.037 0.078 0.000 0.635 61 A CB -0.339 18.686 19.000 0.042 0.000 0.810 61 A HN 0.334 nan 8.150 nan 0.000 0.446 62 R N -2.151 118.353 120.500 0.008 0.000 2.100 62 R HA 0.059 4.398 4.340 -0.002 0.000 0.220 62 R C 1.050 177.183 176.300 -0.277 0.000 1.091 62 R CA 1.185 57.171 56.100 -0.189 0.000 0.986 62 R CB -0.044 30.060 30.300 -0.327 0.000 0.888 62 R HN 0.585 nan 8.270 nan 0.000 0.444 63 H N -2.109 117.063 119.070 0.170 0.000 3.233 63 H HA 0.108 4.663 4.556 -0.002 0.000 0.263 63 H C -0.481 174.973 175.328 0.210 0.000 1.168 63 H CA -0.092 56.050 56.048 0.156 0.000 1.159 63 H CB 0.578 30.428 29.762 0.147 0.000 1.593 63 H HN 0.067 nan 8.280 nan 0.000 0.580 64 H N 2.869 122.057 119.070 0.197 0.000 2.724 64 H HA 0.105 4.660 4.556 -0.002 0.000 0.278 64 H C 0.777 176.195 175.328 0.150 0.000 1.159 64 H CA -0.754 55.408 56.048 0.191 0.000 1.254 64 H CB 0.302 30.199 29.762 0.225 0.000 1.412 64 H HN 0.269 nan 8.280 nan 0.000 0.488 65 D N 2.903 123.329 120.400 0.045 0.000 2.354 65 D HA -0.128 4.511 4.640 -0.002 0.000 0.209 65 D C -0.186 176.059 176.300 -0.091 0.000 1.015 65 D CA 0.035 54.023 54.000 -0.021 0.000 0.867 65 D CB 0.190 41.026 40.800 0.059 0.000 0.933 65 D HN 0.393 nan 8.370 nan 0.000 0.520 66 Y N 1.263 121.437 120.300 -0.209 0.000 2.638 66 Y HA 0.330 4.879 4.550 -0.002 0.000 0.367 66 Y C 1.013 176.808 175.900 -0.175 0.000 1.001 66 Y CA -0.649 57.386 58.100 -0.108 0.000 1.133 66 Y CB 0.914 39.379 38.460 0.008 0.000 1.199 66 Y HN -0.218 nan 8.280 nan 0.000 0.642 67 S N 1.429 117.024 115.700 -0.175 0.000 2.478 67 S HA 0.195 4.664 4.470 -0.002 0.000 0.222 67 S C -0.177 174.562 174.600 0.231 0.000 1.008 67 S CA 0.463 58.647 58.200 -0.026 0.000 0.928 67 S CB 0.132 63.265 63.200 -0.112 0.000 0.781 67 S HN 0.184 nan 8.310 nan 0.000 0.518 68 L N 1.836 123.115 121.223 0.093 0.000 2.388 68 L HA 0.556 4.895 4.340 -0.002 0.000 0.264 68 L C -2.559 174.213 176.870 -0.163 0.000 0.998 68 L CA -2.602 52.169 54.840 -0.114 0.000 0.817 68 L CB 1.335 43.285 42.059 -0.182 0.000 1.338 68 L HN -0.146 nan 8.230 nan 0.000 0.414 69 P HA 0.252 nan 4.420 nan 0.000 0.275 69 P C -0.611 176.595 177.300 -0.157 0.000 1.228 69 P CA -0.444 62.443 63.100 -0.355 0.000 0.786 69 P CB 0.899 31.928 31.700 -1.118 0.000 0.927 70 A N 2.734 125.577 122.820 0.038 0.000 2.475 70 A HA 0.385 4.704 4.320 -0.002 0.000 0.239 70 A C 0.689 178.289 177.584 0.027 0.000 1.087 70 A CA 0.115 52.171 52.037 0.032 0.000 0.779 70 A CB -0.667 18.407 19.000 0.124 0.000 1.036 70 A HN 0.662 nan 8.150 nan 0.000 0.506 71 A N 0.199 123.034 122.820 0.025 0.000 2.524 71 A HA 0.480 4.799 4.320 -0.002 0.000 0.250 71 A C 1.617 179.246 177.584 0.074 0.000 1.078 71 A CA 0.688 52.748 52.037 0.039 0.000 0.761 71 A CB -1.045 17.970 19.000 0.026 0.000 1.012 71 A HN 2.762 nan 8.150 nan 0.000 0.500 72 G N 1.504 110.364 108.800 0.101 0.000 2.187 72 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.261 72 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.261 72 G C 0.188 175.183 174.900 0.157 0.000 1.000 72 G CA 0.726 45.897 45.100 0.120 0.000 0.718 72 G HN 1.109 nan 8.290 nan 0.000 0.519 73 E N 1.037 121.356 120.200 0.198 0.000 2.373 73 E HA 0.451 4.800 4.350 -0.002 0.000 0.267 73 E C 1.263 178.075 176.600 0.352 0.000 1.032 73 E CA 0.156 56.697 56.400 0.234 0.000 0.889 73 E CB 0.353 30.192 29.700 0.232 0.000 0.984 73 E HN 0.546 nan 8.360 nan 0.000 0.425 74 S N 4.910 120.756 115.700 0.245 0.000 2.572 74 S HA -0.048 4.421 4.470 -0.002 0.000 0.279 74 S C 1.321 176.165 174.600 0.407 0.000 1.341 74 S CA -0.449 57.866 58.200 0.193 0.000 1.043 74 S CB 0.342 63.523 63.200 -0.032 0.000 0.887 74 S HN 0.824 nan 8.310 nan 0.000 0.516 75 W N 1.892 123.415 121.300 0.372 0.000 2.374 75 W HA -0.146 4.513 4.660 -0.002 0.000 0.288 75 W C 1.054 177.833 176.519 0.435 0.000 1.218 75 W CA 0.963 58.621 57.345 0.523 0.000 1.245 75 W CB -1.117 28.478 29.460 0.226 0.000 1.126 75 W HN 0.651 nan 8.180 nan 0.000 0.545 76 Q N 1.586 121.051 119.800 -0.558 0.000 2.050 76 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 76 Q C 2.675 178.607 176.000 -0.113 0.000 0.980 76 Q CA 2.807 58.279 55.803 -0.552 0.000 0.840 76 Q CB -0.930 27.330 28.738 -0.796 0.000 0.898 76 Q HN 0.224 nan 8.270 nan 0.000 0.424 77 S N -0.539 115.134 115.700 -0.046 0.000 2.382 77 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 77 S C 1.604 176.233 174.600 0.049 0.000 1.027 77 S CA 0.917 59.118 58.200 0.002 0.000 0.991 77 S CB -0.338 62.887 63.200 0.041 0.000 0.823 77 S HN 0.450 nan 8.310 nan 0.000 0.469 78 F N 2.283 122.286 119.950 0.089 0.000 2.102 78 F HA 0.015 4.541 4.527 -0.002 0.000 0.298 78 F C 1.802 177.646 175.800 0.073 0.000 1.105 78 F CA 1.428 59.471 58.000 0.071 0.000 1.239 78 F CB -0.679 38.367 39.000 0.076 0.000 0.991 78 F HN 0.183 nan 8.300 nan 0.000 0.474 79 L N 0.069 121.223 121.223 -0.114 0.000 2.042 79 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 79 L C 2.783 179.552 176.870 -0.169 0.000 1.076 79 L CA 1.809 56.542 54.840 -0.178 0.000 0.749 79 L CB -0.772 41.413 42.059 0.211 0.000 0.893 79 L HN 0.158 nan 8.230 nan 0.000 0.432 80 R N 0.333 120.763 120.500 -0.117 0.000 2.070 80 R HA -0.176 4.163 4.340 -0.002 0.000 0.233 80 R C 2.176 178.379 176.300 -0.161 0.000 1.137 80 R CA 1.827 57.861 56.100 -0.110 0.000 0.945 80 R CB -0.133 30.102 30.300 -0.109 0.000 0.845 80 R HN 0.369 nan 8.270 nan 0.000 0.430 81 N N 0.919 119.423 118.700 -0.327 0.000 2.120 81 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 81 N C 1.477 176.749 175.510 -0.398 0.000 1.024 81 N CA 1.200 53.925 53.050 -0.541 0.000 0.852 81 N CB -0.683 37.047 38.487 -1.261 0.000 1.003 81 N HN 0.406 nan 8.380 nan 0.000 0.424 82 N N 0.995 119.449 118.700 -0.410 0.000 2.104 82 N HA -0.128 4.611 4.740 -0.002 0.000 0.190 82 N C 1.516 177.078 175.510 0.086 0.000 1.024 82 N CA 1.382 54.342 53.050 -0.150 0.000 0.853 82 N CB 0.063 38.176 38.487 -0.623 0.000 1.008 82 N HN 0.169 nan 8.380 nan 0.000 0.424 83 A N 1.255 124.107 122.820 0.054 0.000 1.898 83 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 83 A C 2.359 180.149 177.584 0.345 0.000 1.181 83 A CA 0.971 53.169 52.037 0.269 0.000 0.620 83 A CB -0.451 18.734 19.000 0.307 0.000 0.819 83 A HN 0.328 nan 8.150 nan 0.000 0.442 84 M N -0.788 118.966 119.600 0.257 0.000 2.108 84 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 84 M C 2.583 178.980 176.300 0.161 0.000 1.066 84 M CA 1.867 57.304 55.300 0.228 0.000 1.107 84 M CB -0.347 32.339 32.600 0.144 0.000 1.356 84 M HN 0.555 nan 8.290 nan 0.000 0.406 85 S N 0.155 115.987 115.700 0.219 0.000 2.355 85 S HA -0.157 4.312 4.470 -0.002 0.000 0.222 85 S C 1.753 176.587 174.600 0.391 0.000 1.031 85 S CA 1.055 59.455 58.200 0.333 0.000 0.993 85 S CB -0.360 63.106 63.200 0.444 0.000 0.859 85 S HN 0.434 nan 8.310 nan 0.000 0.453 86 F N 2.975 122.975 119.950 0.083 0.000 2.095 86 F HA -0.018 4.508 4.527 -0.002 0.000 0.298 86 F C 2.455 178.161 175.800 -0.158 0.000 1.104 86 F CA 2.052 59.900 58.000 -0.254 0.000 1.232 86 F CB -0.831 38.002 39.000 -0.278 0.000 0.987 86 F HN 0.197 nan 8.300 nan 0.000 0.475 87 R N 0.181 120.593 120.500 -0.146 0.000 2.091 87 R HA -0.205 4.134 4.340 -0.002 0.000 0.238 87 R C 2.577 178.713 176.300 -0.274 0.000 1.136 87 R CA 1.797 57.674 56.100 -0.370 0.000 0.959 87 R CB -0.452 29.515 30.300 -0.556 0.000 0.856 87 R HN 0.267 nan 8.270 nan 0.000 0.437 88 R N -0.182 120.240 120.500 -0.130 0.000 2.081 88 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 88 R C 2.194 178.439 176.300 -0.092 0.000 1.131 88 R CA 1.525 57.570 56.100 -0.092 0.000 0.960 88 R CB -0.298 30.004 30.300 0.003 0.000 0.856 88 R HN 0.357 nan 8.270 nan 0.000 0.436 89 A N 0.837 123.648 122.820 -0.014 0.000 1.902 89 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 89 A C 2.144 179.703 177.584 -0.042 0.000 1.181 89 A CA 1.215 53.281 52.037 0.048 0.000 0.623 89 A CB -0.509 18.597 19.000 0.177 0.000 0.818 89 A HN 0.318 nan 8.150 nan 0.000 0.443 90 L N -0.888 120.213 121.223 -0.203 0.000 2.093 90 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 90 L C 2.349 179.125 176.870 -0.157 0.000 1.085 90 L CA 0.732 55.437 54.840 -0.224 0.000 0.755 90 L CB -0.398 41.392 42.059 -0.449 0.000 0.904 90 L HN 0.343 nan 8.230 nan 0.000 0.435 91 L N -0.574 120.530 121.223 -0.198 0.000 2.376 91 L HA -0.119 4.220 4.340 -0.002 0.000 0.219 91 L C 2.655 179.399 176.870 -0.210 0.000 1.133 91 L CA 0.204 54.933 54.840 -0.186 0.000 0.816 91 L CB -0.279 41.659 42.059 -0.203 0.000 0.933 91 L HN 0.201 nan 8.230 nan 0.000 0.449 92 R N 0.158 120.489 120.500 -0.283 0.000 2.096 92 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 92 R C -0.351 175.535 176.300 -0.690 0.000 1.127 92 R CA 1.337 57.102 56.100 -0.559 0.000 0.968 92 R CB -0.228 29.574 30.300 -0.831 0.000 0.861 92 R HN 0.173 nan 8.270 nan 0.000 0.440 93 Y N -0.244 119.990 120.300 -0.110 0.000 2.468 93 Y HA 0.443 4.992 4.550 -0.002 0.000 0.342 93 Y C 0.261 176.123 175.900 -0.064 0.000 1.021 93 Y CA -1.342 56.717 58.100 -0.068 0.000 1.079 93 Y CB 0.931 39.372 38.460 -0.032 0.000 1.226 93 Y HN -0.205 nan 8.280 nan 0.000 0.460 94 R N 1.913 122.470 120.500 0.095 0.000 2.585 94 R HA -0.096 4.243 4.340 -0.002 0.000 0.275 94 R C -0.471 175.859 176.300 0.050 0.000 1.018 94 R CA 0.857 56.983 56.100 0.042 0.000 1.072 94 R CB 0.015 30.334 30.300 0.031 0.000 0.953 94 R HN 0.909 nan 8.270 nan 0.000 0.419 95 D N 2.086 122.496 120.400 0.017 0.000 2.955 95 D HA -0.190 4.450 4.640 -0.002 0.000 0.226 95 D C 1.093 177.407 176.300 0.023 0.000 1.178 95 D CA 1.351 55.358 54.000 0.012 0.000 0.808 95 D CB -1.157 39.651 40.800 0.013 0.000 1.099 95 D HN 0.882 nan 8.370 nan 0.000 0.421 96 G N 0.445 109.268 108.800 0.039 0.000 2.440 96 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.218 96 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.218 96 G C 1.735 176.644 174.900 0.014 0.000 1.154 96 G CA 1.795 46.928 45.100 0.054 0.000 0.767 96 G HN 0.581 nan 8.290 nan 0.000 0.552 97 A N 0.548 123.344 122.820 -0.041 0.000 1.898 97 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 97 A C 2.245 179.845 177.584 0.027 0.000 1.181 97 A CA 2.126 54.127 52.037 -0.059 0.000 0.620 97 A CB -0.415 18.515 19.000 -0.116 0.000 0.819 97 A HN 0.362 nan 8.150 nan 0.000 0.442 98 K N -0.505 119.905 120.400 0.016 0.000 2.044 98 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 98 K C 1.795 178.421 176.600 0.044 0.000 1.049 98 K CA 1.810 58.113 56.287 0.027 0.000 0.927 98 K CB -0.382 32.126 32.500 0.014 0.000 0.713 98 K HN 0.262 nan 8.250 nan 0.000 0.443 99 V N -0.044 119.897 119.914 0.045 0.000 2.407 99 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 99 V C 2.099 178.226 176.094 0.055 0.000 1.055 99 V CA 2.225 64.547 62.300 0.037 0.000 1.049 99 V CB -0.590 31.248 31.823 0.026 0.000 0.662 99 V HN 0.437 nan 8.190 nan 0.000 0.455 100 H N -0.518 118.567 119.070 0.024 0.000 2.423 100 H HA 0.073 4.628 4.556 -0.002 0.000 0.297 100 H C 0.968 176.343 175.328 0.078 0.000 1.075 100 H CA 0.434 56.522 56.048 0.065 0.000 1.342 100 H CB -0.135 29.678 29.762 0.085 0.000 1.395 100 H HN 0.309 nan 8.280 nan 0.000 0.530 101 L N 0.389 121.702 121.223 0.150 0.000 2.525 101 L HA -0.010 4.330 4.340 -0.002 0.000 0.278 101 L C 1.652 178.553 176.870 0.052 0.000 1.218 101 L CA 0.765 55.690 54.840 0.142 0.000 0.878 101 L CB 0.359 42.470 42.059 0.086 0.000 1.127 101 L HN 0.720 nan 8.230 nan 0.000 0.492 102 G N 1.222 110.066 108.800 0.073 0.000 2.184 102 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.264 102 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.264 102 G C 0.398 175.296 174.900 -0.003 0.000 0.975 102 G CA 0.473 45.596 45.100 0.038 0.000 0.642 102 G HN 0.773 nan 8.290 nan 0.000 0.536 103 T N -1.273 113.232 114.554 -0.083 0.000 2.766 103 T HA 0.691 5.040 4.350 -0.002 0.000 0.295 103 T C 0.413 175.085 174.700 -0.046 0.000 1.024 103 T CA -0.218 61.815 62.100 -0.113 0.000 1.018 103 T CB 1.804 70.520 68.868 -0.255 0.000 1.002 103 T HN 0.394 nan 8.240 nan 0.000 0.532 104 R N 0.594 121.088 120.500 -0.010 0.000 2.888 104 R HA 0.505 4.844 4.340 -0.002 0.000 0.266 104 R C -2.796 173.543 176.300 0.065 0.000 1.020 104 R CA -2.243 53.884 56.100 0.045 0.000 0.963 104 R CB 0.529 30.867 30.300 0.063 0.000 1.197 104 R HN 0.524 nan 8.270 nan 0.000 0.481 105 P HA -0.023 nan 4.420 nan 0.000 0.264 105 P C -0.514 176.888 177.300 0.170 0.000 1.183 105 P CA 0.213 63.409 63.100 0.159 0.000 0.763 105 P CB 0.381 32.208 31.700 0.213 0.000 0.807 106 D N 0.474 120.903 120.400 0.048 0.000 2.312 106 D HA 0.004 4.643 4.640 -0.002 0.000 0.248 106 D C 1.418 177.448 176.300 -0.451 0.000 1.086 106 D CA -0.436 53.502 54.000 -0.104 0.000 0.948 106 D CB 0.802 41.552 40.800 -0.082 0.000 1.162 106 D HN 0.481 nan 8.370 nan 0.000 0.446 107 E N 1.313 121.057 120.200 -0.760 0.000 2.130 107 E HA -0.311 4.038 4.350 -0.002 0.000 0.196 107 E C 1.184 177.383 176.600 -0.670 0.000 0.998 107 E CA 1.155 56.751 56.400 -1.340 0.000 0.806 107 E CB -0.055 29.243 29.700 -0.671 0.000 0.738 107 E HN 0.303 nan 8.360 nan 0.000 0.459 108 K N 0.251 120.455 120.400 -0.328 0.000 2.362 108 K HA -0.064 4.255 4.320 -0.002 0.000 0.200 108 K C 1.790 178.343 176.600 -0.078 0.000 1.046 108 K CA 1.228 57.424 56.287 -0.152 0.000 0.952 108 K CB 0.152 32.599 32.500 -0.089 0.000 0.753 108 K HN 0.288 nan 8.250 nan 0.000 0.466 109 Q N -1.317 118.438 119.800 -0.074 0.000 2.282 109 Q HA 0.078 4.417 4.340 -0.002 0.000 0.206 109 Q C 0.754 176.856 176.000 0.171 0.000 0.878 109 Q CA -0.097 55.742 55.803 0.059 0.000 0.944 109 Q CB 0.342 29.137 28.738 0.096 0.000 1.100 109 Q HN 0.237 nan 8.270 nan 0.000 0.509 110 Y N 1.906 122.219 120.300 0.022 0.000 2.081 110 Y HA -0.275 4.274 4.550 -0.001 0.000 0.280 110 Y C 1.870 177.777 175.900 0.012 0.000 1.163 110 Y CA 1.056 59.165 58.100 0.016 0.000 1.135 110 Y CB -0.605 37.861 38.460 0.009 0.000 0.970 110 Y HN 0.162 nan 8.280 nan 0.000 0.498 111 D N -0.815 119.695 120.400 0.183 0.000 2.104 111 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 111 D C 2.157 178.497 176.300 0.066 0.000 0.994 111 D CA 2.051 56.107 54.000 0.094 0.000 0.830 111 D CB -0.718 40.117 40.800 0.059 0.000 0.959 111 D HN 0.286 nan 8.370 nan 0.000 0.452 112 T N 0.966 115.562 114.554 0.070 0.000 2.607 112 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 112 T C 2.237 176.976 174.700 0.066 0.000 1.049 112 T CA 2.329 64.462 62.100 0.055 0.000 1.162 112 T CB -0.557 68.354 68.868 0.072 0.000 0.863 112 T HN 0.195 nan 8.240 nan 0.000 0.424 113 V N 0.628 120.600 119.914 0.096 0.000 2.667 113 V HA -0.035 4.085 4.120 -0.002 0.000 0.252 113 V C 2.288 178.411 176.094 0.049 0.000 1.065 113 V CA 2.047 64.398 62.300 0.085 0.000 1.083 113 V CB -0.768 31.115 31.823 0.100 0.000 0.692 113 V HN 0.314 nan 8.190 nan 0.000 0.468 114 E N 1.496 121.720 120.200 0.039 0.000 2.077 114 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 114 E C 2.157 178.764 176.600 0.011 0.000 0.989 114 E CA 2.345 58.751 56.400 0.009 0.000 0.800 114 E CB -0.753 28.949 29.700 0.004 0.000 0.746 114 E HN 0.689 nan 8.360 nan 0.000 0.452 115 T N 0.568 115.127 114.554 0.010 0.000 2.746 115 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 115 T C 1.749 176.444 174.700 -0.009 0.000 1.039 115 T CA 1.512 63.607 62.100 -0.009 0.000 1.142 115 T CB -0.226 68.616 68.868 -0.044 0.000 0.866 115 T HN 0.285 nan 8.240 nan 0.000 0.444 116 Q N 0.369 120.167 119.800 -0.003 0.000 2.050 116 Q HA 0.012 4.351 4.340 -0.002 0.000 0.202 116 Q C 2.416 178.472 176.000 0.094 0.000 0.980 116 Q CA 1.128 56.950 55.803 0.031 0.000 0.840 116 Q CB -0.380 28.437 28.738 0.131 0.000 0.898 116 Q HN 0.450 nan 8.270 nan 0.000 0.424 117 L N 0.213 121.463 121.223 0.044 0.000 2.017 117 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 117 L C 2.700 179.573 176.870 0.005 0.000 1.073 117 L CA 1.362 56.204 54.840 0.003 0.000 0.745 117 L CB -0.405 41.641 42.059 -0.021 0.000 0.894 117 L HN 0.194 nan 8.230 nan 0.000 0.432 118 R N 0.092 120.604 120.500 0.020 0.000 2.096 118 R HA -0.276 4.063 4.340 -0.002 0.000 0.240 118 R C 2.392 178.724 176.300 0.053 0.000 1.139 118 R CA 2.108 58.222 56.100 0.023 0.000 0.952 118 R CB -0.638 29.675 30.300 0.023 0.000 0.854 118 R HN 0.246 nan 8.270 nan 0.000 0.436 119 F N 0.891 120.797 119.950 -0.073 0.000 2.091 119 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 119 F C 1.984 177.770 175.800 -0.022 0.000 1.103 119 F CA 1.744 59.704 58.000 -0.067 0.000 1.228 119 F CB -0.112 38.789 39.000 -0.166 0.000 0.984 119 F HN 0.042 nan 8.300 nan 0.000 0.477 120 M N 0.492 120.078 119.600 -0.023 0.000 2.117 120 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 120 M C 2.461 178.700 176.300 -0.101 0.000 1.065 120 M CA 2.199 57.364 55.300 -0.225 0.000 1.114 120 M CB -2.032 30.347 32.600 -0.369 0.000 1.361 120 M HN 0.419 nan 8.290 nan 0.000 0.408 121 T N -1.610 112.903 114.554 -0.068 0.000 2.788 121 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 121 T C 1.533 176.199 174.700 -0.056 0.000 1.044 121 T CA 1.435 63.514 62.100 -0.035 0.000 1.139 121 T CB -0.496 68.347 68.868 -0.042 0.000 0.867 121 T HN 0.475 nan 8.240 nan 0.000 0.454 122 E N 1.123 121.272 120.200 -0.086 0.000 2.409 122 E HA 0.004 4.353 4.350 -0.002 0.000 0.198 122 E C 1.473 178.000 176.600 -0.121 0.000 1.024 122 E CA 0.418 56.761 56.400 -0.093 0.000 0.861 122 E CB -0.061 29.592 29.700 -0.080 0.000 0.788 122 E HN 0.533 nan 8.360 nan 0.000 0.521 123 N N -0.785 117.825 118.700 -0.149 0.000 2.214 123 N HA 0.052 4.791 4.740 -0.002 0.000 0.214 123 N C 0.629 176.055 175.510 -0.140 0.000 1.132 123 N CA 0.645 53.627 53.050 -0.112 0.000 0.856 123 N CB 1.633 40.030 38.487 -0.151 0.000 1.020 123 N HN 0.257 nan 8.380 nan 0.000 0.509 124 G N 0.438 109.146 108.800 -0.153 0.000 2.253 124 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.209 124 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.209 124 G C -0.094 174.593 174.900 -0.356 0.000 0.997 124 G CA -0.569 44.372 45.100 -0.265 0.000 0.640 124 G HN 0.192 nan 8.290 nan 0.000 0.496 125 F N 3.191 122.969 119.950 -0.286 0.000 2.399 125 F HA 0.546 5.072 4.527 -0.001 0.000 0.342 125 F C 1.538 177.214 175.800 -0.208 0.000 1.106 125 F CA 0.078 57.912 58.000 -0.277 0.000 1.196 125 F CB 1.179 39.968 39.000 -0.352 0.000 1.163 125 F HN 0.260 nan 8.300 nan 0.000 0.547 126 S N 3.827 119.514 115.700 -0.022 0.000 2.580 126 S HA 0.019 4.488 4.470 -0.002 0.000 0.266 126 S C 1.230 175.788 174.600 -0.070 0.000 1.354 126 S CA -0.907 57.259 58.200 -0.058 0.000 1.008 126 S CB 0.656 63.802 63.200 -0.090 0.000 0.898 126 S HN 0.750 nan 8.310 nan 0.000 0.555 127 L N 1.024 122.190 121.223 -0.096 0.000 2.013 127 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 127 L C 2.672 179.421 176.870 -0.202 0.000 1.073 127 L CA 2.367 57.132 54.840 -0.124 0.000 0.753 127 L CB -1.107 40.890 42.059 -0.104 0.000 0.890 127 L HN 1.018 nan 8.230 nan 0.000 0.432 128 R N -0.494 119.854 120.500 -0.254 0.000 2.081 128 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 128 R C 1.814 177.737 176.300 -0.629 0.000 1.131 128 R CA 1.989 57.804 56.100 -0.475 0.000 0.960 128 R CB -0.118 29.913 30.300 -0.448 0.000 0.856 128 R HN 0.358 nan 8.270 nan 0.000 0.436 129 D N -0.709 119.496 120.400 -0.325 0.000 2.183 129 D HA -0.024 4.615 4.640 -0.002 0.000 0.203 129 D C 1.665 177.883 176.300 -0.137 0.000 0.969 129 D CA 1.287 55.196 54.000 -0.153 0.000 0.842 129 D CB -0.326 40.488 40.800 0.024 0.000 0.957 129 D HN 0.484 nan 8.370 nan 0.000 0.484 130 G N 0.906 109.584 108.800 -0.203 0.000 2.402 130 G HA2 -0.195 3.765 3.960 -0.002 0.000 0.216 130 G HA3 -0.195 3.765 3.960 -0.002 0.000 0.216 130 G C 1.552 176.224 174.900 -0.380 0.000 1.162 130 G CA 0.125 44.932 45.100 -0.489 0.000 0.777 130 G HN 0.269 nan 8.290 nan 0.000 0.539 131 L N -0.704 120.369 121.223 -0.250 0.000 2.093 131 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 131 L C 2.627 179.497 176.870 0.001 0.000 1.085 131 L CA 1.320 56.076 54.840 -0.139 0.000 0.755 131 L CB -0.363 41.625 42.059 -0.119 0.000 0.904 131 L HN 0.211 nan 8.230 nan 0.000 0.435 132 Y N 0.197 120.399 120.300 -0.164 0.000 2.224 132 Y HA -0.173 4.376 4.550 -0.002 0.000 0.289 132 Y C 2.732 178.488 175.900 -0.240 0.000 1.146 132 Y CA 0.666 58.686 58.100 -0.133 0.000 1.182 132 Y CB -1.297 37.122 38.460 -0.069 0.000 0.983 132 Y HN 0.265 nan 8.280 nan 0.000 0.524 133 A N 0.179 122.786 122.820 -0.355 0.000 1.855 133 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 133 A C 2.392 179.697 177.584 -0.465 0.000 1.191 133 A CA 1.491 52.925 52.037 -1.003 0.000 0.613 133 A CB -1.058 16.955 19.000 -1.645 0.000 0.829 133 A HN 0.376 nan 8.150 nan 0.000 0.442 134 I N -0.117 120.261 120.570 -0.320 0.000 2.264 134 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 134 I C 2.670 178.708 176.117 -0.131 0.000 1.111 134 I CA 1.428 62.632 61.300 -0.161 0.000 1.382 134 I CB -0.146 37.777 38.000 -0.129 0.000 1.060 134 I HN 0.243 nan 8.210 nan 0.000 0.418 135 S N 0.487 116.098 115.700 -0.148 0.000 2.368 135 S HA -0.142 4.327 4.470 -0.002 0.000 0.224 135 S C 2.231 176.631 174.600 -0.333 0.000 1.029 135 S CA 1.302 59.316 58.200 -0.309 0.000 0.988 135 S CB -0.303 62.769 63.200 -0.212 0.000 0.838 135 S HN 0.549 nan 8.310 nan 0.000 0.462 136 A N 1.116 123.920 122.820 -0.027 0.000 1.877 136 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 136 A C 2.331 180.074 177.584 0.265 0.000 1.186 136 A CA 1.472 53.616 52.037 0.180 0.000 0.620 136 A CB -0.933 18.277 19.000 0.350 0.000 0.822 136 A HN 0.334 nan 8.150 nan 0.000 0.443 137 V N 0.385 120.465 119.914 0.277 0.000 2.343 137 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 137 V C 2.813 179.090 176.094 0.304 0.000 1.051 137 V CA 2.392 64.885 62.300 0.321 0.000 1.036 137 V CB -0.913 31.070 31.823 0.265 0.000 0.654 137 V HN 0.598 nan 8.190 nan 0.000 0.451 138 S N -1.049 114.725 115.700 0.124 0.000 2.356 138 S HA -0.245 4.224 4.470 -0.002 0.000 0.223 138 S C 1.793 176.597 174.600 0.341 0.000 1.032 138 S CA 1.845 60.149 58.200 0.172 0.000 1.005 138 S CB -0.539 62.635 63.200 -0.043 0.000 0.867 138 S HN 0.749 nan 8.310 nan 0.000 0.449 139 H N -0.463 118.753 119.070 0.243 0.000 2.357 139 H HA -0.048 4.507 4.556 -0.002 0.000 0.301 139 H C 2.059 177.523 175.328 0.226 0.000 1.082 139 H CA 1.405 57.578 56.048 0.209 0.000 1.342 139 H CB -0.192 29.676 29.762 0.178 0.000 1.389 139 H HN 0.410 nan 8.280 nan 0.000 0.511 140 F N 1.736 121.856 119.950 0.283 0.000 2.102 140 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 140 F C 2.207 178.163 175.800 0.260 0.000 1.105 140 F CA 1.685 59.820 58.000 0.225 0.000 1.239 140 F CB -0.664 38.443 39.000 0.179 0.000 0.991 140 F HN -0.072 nan 8.300 nan 0.000 0.474 141 T N 1.855 116.470 114.554 0.102 0.000 2.708 141 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 141 T C 2.171 176.790 174.700 -0.135 0.000 1.037 141 T CA 1.810 63.917 62.100 0.012 0.000 1.146 141 T CB -0.664 68.392 68.868 0.314 0.000 0.865 141 T HN 0.259 nan 8.240 nan 0.000 0.435 142 L N 0.771 121.992 121.223 -0.003 0.000 2.013 142 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 142 L C 2.995 179.823 176.870 -0.071 0.000 1.073 142 L CA 1.598 56.403 54.840 -0.058 0.000 0.753 142 L CB -0.965 41.149 42.059 0.092 0.000 0.890 142 L HN 0.381 nan 8.230 nan 0.000 0.432 143 G N -0.980 107.801 108.800 -0.032 0.000 2.402 143 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 143 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 143 G C 1.765 176.606 174.900 -0.098 0.000 1.162 143 G CA 0.724 45.801 45.100 -0.037 0.000 0.777 143 G HN 0.470 nan 8.290 nan 0.000 0.539 144 A N 0.284 122.986 122.820 -0.197 0.000 1.865 144 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 144 A C 2.618 180.082 177.584 -0.200 0.000 1.191 144 A CA 2.045 53.949 52.037 -0.221 0.000 0.623 144 A CB -0.771 18.025 19.000 -0.341 0.000 0.826 144 A HN 0.266 nan 8.150 nan 0.000 0.444 145 V N 0.042 119.805 119.914 -0.251 0.000 2.307 145 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 145 V C 2.582 178.589 176.094 -0.144 0.000 1.045 145 V CA 1.905 64.065 62.300 -0.234 0.000 1.024 145 V CB -0.883 30.763 31.823 -0.295 0.000 0.651 145 V HN 0.555 nan 8.190 nan 0.000 0.449 146 L N -0.345 120.810 121.223 -0.114 0.000 1.990 146 L HA -0.217 4.122 4.340 -0.002 0.000 0.213 146 L C 2.729 179.576 176.870 -0.039 0.000 1.072 146 L CA 1.836 56.637 54.840 -0.064 0.000 0.755 146 L CB -0.707 41.327 42.059 -0.042 0.000 0.889 146 L HN 0.344 nan 8.230 nan 0.000 0.432 147 E N -0.389 119.788 120.200 -0.039 0.000 2.106 147 E HA -0.277 4.072 4.350 -0.002 0.000 0.192 147 E C 2.108 178.710 176.600 0.004 0.000 0.984 147 E CA 1.256 57.648 56.400 -0.013 0.000 0.806 147 E CB -0.076 29.608 29.700 -0.026 0.000 0.750 147 E HN 0.545 nan 8.360 nan 0.000 0.458 148 Q N 0.936 120.717 119.800 -0.032 0.000 2.020 148 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 148 Q C 2.124 178.134 176.000 0.016 0.000 0.982 148 Q CA 1.535 57.331 55.803 -0.011 0.000 0.838 148 Q CB 0.047 28.745 28.738 -0.067 0.000 0.899 148 Q HN 0.266 nan 8.270 nan 0.000 0.423 149 Q N -0.318 119.468 119.800 -0.023 0.000 2.079 149 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 149 Q C 1.887 177.883 176.000 -0.005 0.000 0.974 149 Q CA 1.411 57.199 55.803 -0.025 0.000 0.840 149 Q CB 0.075 28.786 28.738 -0.044 0.000 0.898 149 Q HN 0.302 nan 8.270 nan 0.000 0.430 150 E N -0.167 120.039 120.200 0.010 0.000 2.152 150 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 150 E C 1.619 178.237 176.600 0.031 0.000 0.983 150 E CA 1.045 57.453 56.400 0.014 0.000 0.818 150 E CB -0.034 29.676 29.700 0.016 0.000 0.758 150 E HN 0.389 nan 8.360 nan 0.000 0.467 151 H N -0.558 118.495 119.070 -0.027 0.000 2.357 151 H HA -0.072 4.484 4.556 -0.001 0.000 0.301 151 H C 1.953 177.268 175.328 -0.022 0.000 1.082 151 H CA 2.635 58.669 56.048 -0.022 0.000 1.342 151 H CB -0.468 29.280 29.762 -0.023 0.000 1.389 151 H HN 0.261 nan 8.280 nan 0.000 0.511 152 T N -2.151 112.344 114.554 -0.098 0.000 2.788 152 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 152 T C 2.211 176.828 174.700 -0.138 0.000 1.044 152 T CA 1.290 63.303 62.100 -0.145 0.000 1.139 152 T CB -0.792 68.050 68.868 -0.044 0.000 0.867 152 T HN 0.424 nan 8.240 nan 0.000 0.454 153 A N 1.639 124.403 122.820 -0.092 0.000 1.929 153 A HA 0.523 4.842 4.320 -0.002 0.000 0.216 153 A C 2.786 180.319 177.584 -0.085 0.000 1.176 153 A CA 1.392 53.387 52.037 -0.070 0.000 0.628 153 A CB -1.237 17.740 19.000 -0.040 0.000 0.816 153 A HN 0.737 nan 8.150 nan 0.000 0.444 154 A N -0.246 122.512 122.820 -0.105 0.000 2.015 154 A HA 0.025 4.345 4.320 -0.002 0.000 0.219 154 A C 2.087 179.592 177.584 -0.131 0.000 1.163 154 A CA 1.224 53.204 52.037 -0.096 0.000 0.646 154 A CB -0.491 18.469 19.000 -0.067 0.000 0.806 154 A HN 0.468 nan 8.150 nan 0.000 0.448 155 L N -0.139 120.955 121.223 -0.215 0.000 2.056 155 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 155 L C 3.088 179.893 176.870 -0.109 0.000 1.078 155 L CA 1.952 56.676 54.840 -0.194 0.000 0.749 155 L CB -1.002 40.909 42.059 -0.246 0.000 0.901 155 L HN 0.686 nan 8.230 nan 0.000 0.433 156 T N -3.662 110.836 114.554 -0.094 0.000 2.821 156 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 156 T C 1.408 176.079 174.700 -0.047 0.000 1.046 156 T CA 1.275 63.338 62.100 -0.061 0.000 1.139 156 T CB -0.220 68.618 68.868 -0.052 0.000 0.871 156 T HN 0.199 nan 8.240 nan 0.000 0.454 157 D N 2.469 122.840 120.400 -0.048 0.000 2.083 157 D HA 0.074 4.713 4.640 -0.002 0.000 0.199 157 D C 1.063 177.345 176.300 -0.031 0.000 0.980 157 D CA 1.314 55.294 54.000 -0.034 0.000 0.851 157 D CB -0.030 40.752 40.800 -0.030 0.000 0.997 157 D HN 0.599 nan 8.370 nan 0.000 0.449 158 R N -0.168 120.311 120.500 -0.034 0.000 2.854 158 R HA 0.682 5.021 4.340 -0.002 0.000 0.271 158 R C -2.858 173.423 176.300 -0.031 0.000 0.994 158 R CA -1.813 54.272 56.100 -0.026 0.000 0.945 158 R CB 0.121 30.411 30.300 -0.017 0.000 1.194 158 R HN -0.108 nan 8.270 nan 0.000 0.476 159 P HA 0.323 nan 4.420 nan 0.000 0.282 159 P C -0.683 176.615 177.300 -0.003 0.000 1.259 159 P CA -0.794 62.296 63.100 -0.017 0.000 0.826 159 P CB 0.965 32.658 31.700 -0.011 0.000 1.064 160 A N 1.355 124.180 122.820 0.009 0.000 2.507 160 A HA 0.448 4.767 4.320 -0.002 0.000 0.235 160 A C 0.655 178.248 177.584 0.015 0.000 1.070 160 A CA 0.237 52.289 52.037 0.025 0.000 0.768 160 A CB -0.674 18.352 19.000 0.044 0.000 1.011 160 A HN 0.638 nan 8.150 nan 0.000 0.502 161 A N 2.015 124.844 122.820 0.015 0.000 2.280 161 A HA 0.601 4.920 4.320 -0.002 0.000 0.268 161 A C -1.948 175.642 177.584 0.010 0.000 1.111 161 A CA -1.153 50.890 52.037 0.010 0.000 0.814 161 A CB -1.027 17.979 19.000 0.009 0.000 1.093 161 A HN 0.727 nan 8.150 nan 0.000 0.498 162 P HA -0.040 nan 4.420 nan 0.000 0.264 162 P C 0.495 177.799 177.300 0.006 0.000 1.179 162 P CA 0.228 63.331 63.100 0.006 0.000 0.763 162 P CB 0.433 32.136 31.700 0.004 0.000 0.806 163 D N 3.152 123.555 120.400 0.006 0.000 2.144 163 D HA -0.202 4.437 4.640 -0.002 0.000 0.199 163 D C 1.351 177.653 176.300 0.003 0.000 0.984 163 D CA 1.304 55.307 54.000 0.005 0.000 0.834 163 D CB 0.154 40.957 40.800 0.005 0.000 0.955 163 D HN 0.680 nan 8.370 nan 0.000 0.465 164 E N 0.809 121.011 120.200 0.003 0.000 2.136 164 E HA -0.262 4.087 4.350 -0.002 0.000 0.202 164 E C 1.335 177.936 176.600 0.002 0.000 1.019 164 E CA 1.643 58.044 56.400 0.002 0.000 0.819 164 E CB -0.624 29.077 29.700 0.002 0.000 0.739 164 E HN 0.402 nan 8.360 nan 0.000 0.458 165 N N 1.023 119.724 118.700 0.002 0.000 2.422 165 N HA 0.057 4.796 4.740 -0.002 0.000 0.181 165 N C 0.745 176.256 175.510 0.002 0.000 1.080 165 N CA 0.170 53.222 53.050 0.002 0.000 0.893 165 N CB -0.091 38.398 38.487 0.003 0.000 0.973 165 N HN 0.199 nan 8.380 nan 0.000 0.456 166 L N 3.032 124.256 121.223 0.002 0.000 2.540 166 L HA 0.106 4.445 4.340 -0.002 0.000 0.276 166 L C -1.739 175.131 176.870 -0.000 0.000 1.212 166 L CA -1.138 53.703 54.840 0.001 0.000 0.893 166 L CB -0.107 41.953 42.059 0.001 0.000 1.138 166 L HN -0.056 nan 8.230 nan 0.000 0.491 167 P HA 0.147 nan 4.420 nan 0.000 0.274 167 P C -2.185 175.114 177.300 -0.003 0.000 1.237 167 P CA -1.538 61.561 63.100 -0.001 0.000 0.793 167 P CB 0.152 31.851 31.700 -0.001 0.000 0.977 168 P HA -0.084 nan 4.420 nan 0.000 0.216 168 P C 1.656 178.952 177.300 -0.006 0.000 1.153 168 P CA 1.412 64.510 63.100 -0.004 0.000 0.848 168 P CB 0.077 31.775 31.700 -0.004 0.000 0.787 169 L N -1.326 119.894 121.223 -0.006 0.000 2.046 169 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 169 L C 2.738 179.602 176.870 -0.010 0.000 1.077 169 L CA 0.828 55.663 54.840 -0.009 0.000 0.747 169 L CB -1.138 40.916 42.059 -0.008 0.000 0.896 169 L HN -0.036 nan 8.230 nan 0.000 0.432 170 L N 0.314 121.533 121.223 -0.008 0.000 2.012 170 L HA -0.230 4.110 4.340 -0.002 0.000 0.210 170 L C 2.805 179.669 176.870 -0.009 0.000 1.073 170 L CA 1.725 56.559 54.840 -0.009 0.000 0.748 170 L CB -0.720 41.336 42.059 -0.006 0.000 0.891 170 L HN 0.161 nan 8.230 nan 0.000 0.431 171 R N -0.361 120.135 120.500 -0.006 0.000 2.094 171 R HA -0.264 4.075 4.340 -0.002 0.000 0.239 171 R C 2.318 178.613 176.300 -0.008 0.000 1.137 171 R CA 2.241 58.338 56.100 -0.005 0.000 0.943 171 R CB -0.480 29.818 30.300 -0.003 0.000 0.850 171 R HN 0.643 nan 8.270 nan 0.000 0.433 172 E N -0.378 119.816 120.200 -0.010 0.000 2.077 172 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 172 E C 1.841 178.431 176.600 -0.017 0.000 0.989 172 E CA 1.121 57.514 56.400 -0.012 0.000 0.800 172 E CB -0.131 29.561 29.700 -0.013 0.000 0.746 172 E HN 0.489 nan 8.360 nan 0.000 0.452 173 A N 1.075 123.884 122.820 -0.018 0.000 1.908 173 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 173 A C 2.091 179.658 177.584 -0.028 0.000 1.181 173 A CA 1.167 53.190 52.037 -0.024 0.000 0.627 173 A CB -0.557 18.430 19.000 -0.022 0.000 0.818 173 A HN 0.303 nan 8.150 nan 0.000 0.445 174 L N 0.257 121.465 121.223 -0.025 0.000 2.083 174 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 174 L C 2.761 179.616 176.870 -0.024 0.000 1.083 174 L CA 1.992 56.813 54.840 -0.030 0.000 0.752 174 L CB -1.431 40.617 42.059 -0.018 0.000 0.899 174 L HN 0.569 nan 8.230 nan 0.000 0.433 175 Q N -0.798 118.993 119.800 -0.015 0.000 2.050 175 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 175 Q C 2.316 178.307 176.000 -0.015 0.000 0.980 175 Q CA 1.382 57.178 55.803 -0.011 0.000 0.840 175 Q CB -0.235 28.498 28.738 -0.008 0.000 0.898 175 Q HN 0.451 nan 8.270 nan 0.000 0.424 176 I N 0.660 121.218 120.570 -0.020 0.000 2.208 176 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 176 I C 2.589 178.691 176.117 -0.026 0.000 1.097 176 I CA 1.158 62.444 61.300 -0.023 0.000 1.363 176 I CB -0.269 37.713 38.000 -0.030 0.000 1.051 176 I HN 0.301 nan 8.210 nan 0.000 0.413 177 M N -0.149 119.429 119.600 -0.036 0.000 2.117 177 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 177 M C 0.770 177.041 176.300 -0.048 0.000 1.065 177 M CA 1.658 56.927 55.300 -0.051 0.000 1.114 177 M CB -0.521 32.028 32.600 -0.085 0.000 1.361 177 M HN 0.157 nan 8.290 nan 0.000 0.408 178 D N -0.434 119.944 120.400 -0.036 0.000 2.395 178 D HA 0.061 4.700 4.640 -0.002 0.000 0.226 178 D C 1.548 177.848 176.300 0.001 0.000 1.146 178 D CA 0.220 54.214 54.000 -0.011 0.000 0.830 178 D CB 0.095 40.901 40.800 0.009 0.000 0.958 178 D HN 0.326 nan 8.370 nan 0.000 0.501 179 S N -0.392 115.305 115.700 -0.005 0.000 2.478 179 S HA -0.012 4.457 4.470 -0.002 0.000 0.222 179 S C 0.680 175.282 174.600 0.002 0.000 1.008 179 S CA 0.070 58.269 58.200 -0.001 0.000 0.928 179 S CB 0.344 63.542 63.200 -0.004 0.000 0.781 179 S HN 0.236 nan 8.310 nan 0.000 0.518 180 D N 0.441 120.842 120.400 0.002 0.000 2.867 180 D HA 0.185 4.824 4.640 -0.002 0.000 0.308 180 D C -0.229 176.072 176.300 0.002 0.000 1.202 180 D CA -0.176 53.827 54.000 0.004 0.000 1.035 180 D CB -0.113 40.693 40.800 0.010 0.000 1.427 180 D HN 0.026 nan 8.370 nan 0.000 0.570 181 D N -1.509 118.889 120.400 -0.003 0.000 2.349 181 D HA 0.161 4.800 4.640 -0.002 0.000 0.224 181 D C 1.343 177.629 176.300 -0.024 0.000 1.029 181 D CA 0.788 54.779 54.000 -0.014 0.000 0.879 181 D CB 0.021 40.804 40.800 -0.029 0.000 0.906 181 D HN 0.896 nan 8.370 nan 0.000 0.528 182 G N 0.852 109.648 108.800 -0.007 0.000 2.211 182 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.201 182 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.201 182 G C 0.816 175.754 174.900 0.063 0.000 0.997 182 G CA 0.277 45.380 45.100 0.005 0.000 0.652 182 G HN 0.400 nan 8.290 nan 0.000 0.500 183 E N 0.023 120.256 120.200 0.055 0.000 2.077 183 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 183 E C 2.200 178.914 176.600 0.191 0.000 0.989 183 E CA 1.538 58.012 56.400 0.124 0.000 0.800 183 E CB -0.069 29.675 29.700 0.072 0.000 0.746 183 E HN 0.657 nan 8.360 nan 0.000 0.452 184 Q N -0.079 119.793 119.800 0.120 0.000 2.050 184 Q HA -0.179 4.161 4.340 -0.002 0.000 0.202 184 Q C 2.007 178.094 176.000 0.146 0.000 0.980 184 Q CA 1.619 57.490 55.803 0.113 0.000 0.840 184 Q CB -0.163 28.612 28.738 0.061 0.000 0.898 184 Q HN 0.293 nan 8.270 nan 0.000 0.424 185 A N 0.041 122.944 122.820 0.138 0.000 1.969 185 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 185 A C 1.806 179.552 177.584 0.270 0.000 1.169 185 A CA 1.101 53.231 52.037 0.155 0.000 0.635 185 A CB -0.836 18.225 19.000 0.102 0.000 0.810 185 A HN 0.636 nan 8.150 nan 0.000 0.445 186 F N 0.633 120.672 119.950 0.148 0.000 2.113 186 F HA -0.104 4.422 4.527 -0.001 0.000 0.297 186 F C 1.810 177.788 175.800 0.296 0.000 1.103 186 F CA 1.692 59.824 58.000 0.219 0.000 1.248 186 F CB -0.335 38.684 39.000 0.031 0.000 0.999 186 F HN 0.127 nan 8.300 nan 0.000 0.475 187 L N -0.483 120.772 121.223 0.054 0.000 2.083 187 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 187 L C 2.519 179.333 176.870 -0.093 0.000 1.083 187 L CA 1.749 56.532 54.840 -0.095 0.000 0.752 187 L CB -0.976 41.121 42.059 0.063 0.000 0.899 187 L HN 0.277 nan 8.230 nan 0.000 0.433 188 H N -0.257 118.776 119.070 -0.061 0.000 2.357 188 H HA -0.103 4.452 4.556 -0.002 0.000 0.301 188 H C 2.142 177.387 175.328 -0.138 0.000 1.082 188 H CA 1.642 57.646 56.048 -0.073 0.000 1.342 188 H CB -0.080 29.667 29.762 -0.026 0.000 1.389 188 H HN 0.222 nan 8.280 nan 0.000 0.511 189 G N 0.447 109.252 108.800 0.009 0.000 2.418 189 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 189 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 189 G C 1.652 176.173 174.900 -0.631 0.000 1.158 189 G CA 0.810 45.761 45.100 -0.249 0.000 0.771 189 G HN 0.407 nan 8.290 nan 0.000 0.545 190 L N 0.662 121.576 121.223 -0.515 0.000 2.042 190 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 190 L C 2.584 179.227 176.870 -0.377 0.000 1.076 190 L CA 1.956 56.509 54.840 -0.478 0.000 0.749 190 L CB -0.392 41.389 42.059 -0.464 0.000 0.893 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 E N -0.615 119.384 120.200 -0.336 0.000 2.106 191 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 191 E C 2.296 178.703 176.600 -0.321 0.000 0.984 191 E CA 1.235 57.458 56.400 -0.296 0.000 0.806 191 E CB -0.349 29.175 29.700 -0.294 0.000 0.750 191 E HN 0.506 nan 8.360 nan 0.000 0.458 192 S N 1.254 116.734 115.700 -0.366 0.000 2.359 192 S HA -0.163 4.306 4.470 -0.002 0.000 0.224 192 S C 1.893 176.270 174.600 -0.371 0.000 1.035 192 S CA 0.914 58.921 58.200 -0.321 0.000 1.018 192 S CB -0.299 62.736 63.200 -0.275 0.000 0.876 192 S HN 0.123 nan 8.310 nan 0.000 0.448 193 L N 1.814 122.741 121.223 -0.493 0.000 2.017 193 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 193 L C 1.972 178.256 176.870 -0.977 0.000 1.073 193 L CA 1.543 55.971 54.840 -0.686 0.000 0.745 193 L CB -0.791 40.868 42.059 -0.668 0.000 0.894 193 L HN 0.299 nan 8.230 nan 0.000 0.432 194 I N -0.989 119.237 120.570 -0.573 0.000 2.226 194 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 194 I C 2.589 178.657 176.117 -0.083 0.000 1.100 194 I CA 1.082 62.232 61.300 -0.250 0.000 1.374 194 I CB -0.303 37.655 38.000 -0.071 0.000 1.057 194 I HN 0.254 nan 8.210 nan 0.000 0.413 195 R N 1.518 121.923 120.500 -0.157 0.000 2.092 195 R HA -0.081 4.258 4.340 -0.002 0.000 0.231 195 R C 2.144 178.431 176.300 -0.022 0.000 1.119 195 R CA 1.684 57.744 56.100 -0.067 0.000 0.970 195 R CB -1.256 28.979 30.300 -0.108 0.000 0.864 195 R HN 0.341 nan 8.270 nan 0.000 0.440 196 G N -0.565 108.153 108.800 -0.136 0.000 2.422 196 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 196 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 196 G C 1.045 176.015 174.900 0.117 0.000 1.146 196 G CA 0.733 45.796 45.100 -0.060 0.000 0.769 196 G HN 0.291 nan 8.290 nan 0.000 0.547 197 F N 1.078 121.143 119.950 0.191 0.000 2.126 197 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 197 F C 2.465 178.430 175.800 0.274 0.000 1.096 197 F CA 0.933 59.087 58.000 0.256 0.000 1.255 197 F CB -0.949 38.277 39.000 0.376 0.000 0.997 197 F HN 0.300 nan 8.300 nan 0.000 0.479 198 E N 0.640 121.206 120.200 0.610 0.000 2.051 198 E HA -0.165 4.185 4.350 -0.002 0.000 0.192 198 E C 2.294 179.028 176.600 0.222 0.000 0.991 198 E CA 1.523 58.218 56.400 0.493 0.000 0.799 198 E CB -0.138 29.795 29.700 0.388 0.000 0.748 198 E HN 0.155 nan 8.360 nan 0.000 0.449 199 V N 1.162 121.168 119.914 0.153 0.000 2.282 199 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 199 V C 2.592 178.728 176.094 0.069 0.000 1.057 199 V CA 2.285 64.635 62.300 0.083 0.000 1.032 199 V CB -0.724 31.132 31.823 0.054 0.000 0.645 199 V HN 0.361 nan 8.190 nan 0.000 0.447 200 Q N -0.151 119.708 119.800 0.098 0.000 2.079 200 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 200 Q C 2.080 178.070 176.000 -0.016 0.000 0.974 200 Q CA 1.828 57.670 55.803 0.065 0.000 0.840 200 Q CB -0.513 28.300 28.738 0.125 0.000 0.898 200 Q HN 0.583 nan 8.270 nan 0.000 0.430 201 L N 0.180 121.361 121.223 -0.071 0.000 2.017 201 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 201 L C 2.160 178.932 176.870 -0.163 0.000 1.073 201 L CA 2.160 56.836 54.840 -0.273 0.000 0.745 201 L CB -0.754 41.002 42.059 -0.504 0.000 0.894 201 L HN 0.577 nan 8.230 nan 0.000 0.432 202 T N -3.645 110.873 114.554 -0.060 0.000 3.023 202 T HA 0.034 4.383 4.350 -0.002 0.000 0.266 202 T C 1.788 176.472 174.700 -0.027 0.000 1.093 202 T CA 0.630 62.712 62.100 -0.030 0.000 1.129 202 T CB -0.186 68.692 68.868 0.018 0.000 0.899 202 T HN 0.325 nan 8.240 nan 0.000 0.491 203 A N 1.413 124.220 122.820 -0.021 0.000 2.070 203 A HA 0.271 4.590 4.320 -0.002 0.000 0.220 203 A C 1.650 179.218 177.584 -0.027 0.000 1.159 203 A CA 1.079 53.107 52.037 -0.015 0.000 0.656 203 A CB -0.799 18.199 19.000 -0.004 0.000 0.800 203 A HN 0.656 nan 8.150 nan 0.000 0.453 204 L N -3.808 117.386 121.223 -0.048 0.000 4.990 204 L HA -0.361 3.978 4.340 -0.002 0.000 0.053 204 L C 1.531 178.380 176.870 -0.035 0.000 3.174 204 L CA 1.484 56.292 54.840 -0.053 0.000 1.483 204 L CB -1.073 40.957 42.059 -0.048 0.000 2.968 204 L HN 0.333 nan 8.230 nan 0.000 0.908 205 L N -0.075 121.131 121.223 -0.027 0.000 2.529 205 L HA 0.141 4.481 4.340 -0.002 0.000 0.223 205 L C 0.816 177.679 176.870 -0.012 0.000 1.113 205 L CA 0.997 55.826 54.840 -0.018 0.000 0.861 205 L CB -0.615 41.434 42.059 -0.017 0.000 1.012 205 L HN 0.279 nan 8.230 nan 0.000 0.461 206 Q N 0.499 120.292 119.800 -0.011 0.000 2.300 206 Q HA 0.104 4.444 4.340 -0.002 0.000 0.280 206 Q C 0.107 176.106 176.000 -0.002 0.000 1.033 206 Q CA 0.229 56.028 55.803 -0.006 0.000 0.903 206 Q CB 0.805 29.540 28.738 -0.006 0.000 1.195 206 Q HN 0.205 nan 8.270 nan 0.000 0.386 207 I N 2.411 122.981 120.570 -0.000 0.000 2.668 207 I HA -0.038 4.131 4.170 -0.002 0.000 0.285 207 I C 0.586 176.706 176.117 0.005 0.000 1.168 207 I CA 0.399 61.701 61.300 0.003 0.000 1.424 207 I CB 0.249 38.251 38.000 0.003 0.000 1.377 207 I HN 0.257 nan 8.210 nan 0.000 0.560 208 V N 0.000 119.919 119.914 0.008 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 208 V CA 0.000 62.306 62.300 0.010 0.000 1.235 208 V CB 0.000 31.831 31.823 0.012 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556