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 1h7i_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQRWELALGR FWDYLRWVQT LSEQVQEELL SSQVTQELRA LMDETMKELK DATA SEQUENCE AYKSELEEQL TPVAEETRAR LSKELQAAQA RLGADMEDVC GRLVQYRGEV DATA SEQUENCE QAMLGQSTEE LRVRLASHLR KLRQRLLRDA DDLQKRLAVY 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 23 G C 0.000 174.792 174.900 -0.179 0.000 0.946 23 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 24 Q N 0.070 119.709 119.800 -0.268 0.000 2.414 24 Q HA 0.196 4.536 4.340 -0.001 0.000 0.288 24 Q C 2.014 177.837 176.000 -0.296 0.000 1.086 24 Q CA 0.260 55.867 55.803 -0.326 0.000 0.943 24 Q CB 0.523 28.930 28.738 -0.552 0.000 1.282 24 Q HN 0.618 nan 8.270 nan 0.000 0.438 25 R N 1.433 121.830 120.500 -0.172 0.000 2.083 25 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 25 R C 2.036 178.284 176.300 -0.086 0.000 1.137 25 R CA 1.970 58.017 56.100 -0.088 0.000 0.951 25 R CB -0.483 29.821 30.300 0.008 0.000 0.851 25 R HN 0.871 nan 8.270 nan 0.000 0.434 26 W N 1.965 123.173 121.300 -0.154 0.000 2.374 26 W HA -0.152 4.508 4.660 -0.000 0.000 0.288 26 W C 0.702 177.161 176.519 -0.101 0.000 1.218 26 W CA 1.053 58.329 57.345 -0.115 0.000 1.245 26 W CB -0.384 29.002 29.460 -0.124 0.000 1.126 26 W HN 0.137 nan 8.180 nan 0.000 0.545 27 E N 0.741 120.284 120.200 -1.096 0.000 2.152 27 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 27 E C 2.229 178.548 176.600 -0.469 0.000 0.983 27 E CA 1.099 56.871 56.400 -1.048 0.000 0.818 27 E CB -0.253 28.848 29.700 -0.999 0.000 0.758 27 E HN 0.112 nan 8.360 nan 0.000 0.467 28 L N 0.523 121.565 121.223 -0.303 0.000 2.156 28 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 28 L C 2.209 179.040 176.870 -0.065 0.000 1.095 28 L CA 1.402 56.153 54.840 -0.147 0.000 0.770 28 L CB -0.700 41.298 42.059 -0.102 0.000 0.914 28 L HN 0.059 nan 8.230 nan 0.000 0.439 29 A N -0.840 121.951 122.820 -0.049 0.000 1.898 29 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 29 A C 2.230 179.865 177.584 0.085 0.000 1.181 29 A CA 1.606 53.664 52.037 0.035 0.000 0.620 29 A CB -0.814 18.223 19.000 0.060 0.000 0.819 29 A HN 0.327 nan 8.150 nan 0.000 0.442 30 L N 0.312 121.557 121.223 0.036 0.000 2.046 30 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 30 L C 2.365 179.349 176.870 0.190 0.000 1.077 30 L CA 2.355 57.257 54.840 0.103 0.000 0.747 30 L CB -1.068 40.982 42.059 -0.015 0.000 0.896 30 L HN 0.300 nan 8.230 nan 0.000 0.432 31 G N -0.752 108.091 108.800 0.072 0.000 2.440 31 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 31 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 31 G C 1.758 176.791 174.900 0.222 0.000 1.154 31 G CA 0.891 46.078 45.100 0.144 0.000 0.767 31 G HN 0.413 nan 8.290 nan 0.000 0.552 32 R N -0.900 119.699 120.500 0.165 0.000 2.081 32 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 32 R C 2.315 178.756 176.300 0.234 0.000 1.131 32 R CA 1.344 57.542 56.100 0.163 0.000 0.960 32 R CB -0.509 29.855 30.300 0.107 0.000 0.856 32 R HN 0.462 nan 8.270 nan 0.000 0.436 33 F N 0.373 120.413 119.950 0.149 0.000 2.146 33 F HA -0.224 4.303 4.527 0.000 0.000 0.298 33 F C 2.208 178.168 175.800 0.266 0.000 1.096 33 F CA 1.289 59.391 58.000 0.171 0.000 1.275 33 F CB -0.230 38.868 39.000 0.162 0.000 1.008 33 F HN 0.135 nan 8.300 nan 0.000 0.480 34 W N 1.429 122.895 121.300 0.277 0.000 2.338 34 W HA -0.243 4.417 4.660 -0.001 0.000 0.304 34 W C 1.625 178.188 176.519 0.073 0.000 1.212 34 W CA 1.910 59.356 57.345 0.169 0.000 1.264 34 W CB -0.337 29.216 29.460 0.155 0.000 1.142 34 W HN 0.074 nan 8.180 nan 0.000 0.512 35 D N -1.095 119.389 120.400 0.140 0.000 2.149 35 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 35 D C 1.655 177.949 176.300 -0.010 0.000 0.972 35 D CA 1.172 55.182 54.000 0.017 0.000 0.835 35 D CB -0.879 39.960 40.800 0.064 0.000 0.966 35 D HN 0.215 nan 8.370 nan 0.000 0.476 36 Y N 0.941 121.190 120.300 -0.085 0.000 2.145 36 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 36 Y C 2.133 177.994 175.900 -0.066 0.000 1.145 36 Y CA 1.041 59.110 58.100 -0.051 0.000 1.148 36 Y CB -0.222 38.174 38.460 -0.107 0.000 0.981 36 Y HN -0.084 nan 8.280 nan 0.000 0.507 37 L N 1.087 122.265 121.223 -0.075 0.000 2.079 37 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 37 L C 2.561 179.237 176.870 -0.323 0.000 1.081 37 L CA 1.992 56.683 54.840 -0.248 0.000 0.752 37 L CB -0.814 41.001 42.059 -0.407 0.000 0.896 37 L HN 0.262 nan 8.230 nan 0.000 0.433 38 R N -1.807 118.460 120.500 -0.388 0.000 2.115 38 R HA -0.242 4.097 4.340 -0.001 0.000 0.230 38 R C 2.215 178.410 176.300 -0.175 0.000 1.111 38 R CA 1.631 57.518 56.100 -0.354 0.000 0.976 38 R CB -0.639 29.443 30.300 -0.363 0.000 0.870 38 R HN 0.569 nan 8.270 nan 0.000 0.445 39 W N 0.413 121.516 121.300 -0.329 0.000 2.379 39 W HA -0.137 4.522 4.660 -0.002 0.000 0.307 39 W C 1.596 177.925 176.519 -0.316 0.000 1.200 39 W CA 1.185 58.341 57.345 -0.315 0.000 1.297 39 W CB -0.445 28.781 29.460 -0.390 0.000 1.140 39 W HN -0.144 nan 8.180 nan 0.000 0.507 40 V N 1.160 120.797 119.914 -0.461 0.000 2.490 40 V HA -0.331 3.788 4.120 -0.001 0.000 0.250 40 V C 2.337 178.145 176.094 -0.476 0.000 1.061 40 V CA 2.321 64.240 62.300 -0.634 0.000 1.064 40 V CB -1.173 30.429 31.823 -0.369 0.000 0.670 40 V HN 0.300 nan 8.190 nan 0.000 0.461 41 Q N 1.058 120.647 119.800 -0.351 0.000 2.234 41 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 41 Q C 2.155 177.990 176.000 -0.275 0.000 0.980 41 Q CA 2.352 57.988 55.803 -0.279 0.000 0.869 41 Q CB -0.624 27.971 28.738 -0.239 0.000 0.912 41 Q HN 0.800 nan 8.270 nan 0.000 0.436 42 T N -2.032 112.334 114.554 -0.313 0.000 2.881 42 T HA -0.117 4.232 4.350 -0.001 0.000 0.270 42 T C 1.079 175.607 174.700 -0.286 0.000 1.068 42 T CA 0.863 62.803 62.100 -0.266 0.000 1.131 42 T CB -0.435 68.291 68.868 -0.238 0.000 0.871 42 T HN 0.464 nan 8.240 nan 0.000 0.479 43 L N 1.774 122.763 121.223 -0.389 0.000 3.737 43 L HA -0.214 4.125 4.340 -0.001 0.000 0.418 43 L C 0.907 177.613 176.870 -0.273 0.000 1.216 43 L CA 0.020 54.652 54.840 -0.346 0.000 0.915 43 L CB -2.668 39.227 42.059 -0.273 0.000 1.834 43 L HN 0.706 nan 8.230 nan 0.000 0.943 44 S N -1.332 114.182 115.700 -0.310 0.000 2.612 44 S HA 0.123 4.593 4.470 -0.001 0.000 0.253 44 S C 1.367 175.875 174.600 -0.154 0.000 1.346 44 S CA -0.208 57.879 58.200 -0.189 0.000 0.976 44 S CB 0.867 63.979 63.200 -0.146 0.000 0.949 44 S HN 0.303 nan 8.310 nan 0.000 0.584 45 E N 0.403 120.557 120.200 -0.076 0.000 2.049 45 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 45 E C 2.087 178.666 176.600 -0.036 0.000 1.007 45 E CA 1.862 58.235 56.400 -0.044 0.000 0.809 45 E CB -0.598 29.094 29.700 -0.013 0.000 0.749 45 E HN 0.792 nan 8.360 nan 0.000 0.450 46 Q N 0.982 120.783 119.800 0.002 0.000 2.079 46 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 46 Q C 2.258 178.237 176.000 -0.035 0.000 0.974 46 Q CA 1.212 57.052 55.803 0.062 0.000 0.840 46 Q CB -0.306 28.563 28.738 0.219 0.000 0.898 46 Q HN 0.101 nan 8.270 nan 0.000 0.430 47 V N 0.902 120.635 119.914 -0.302 0.000 2.250 47 V HA -0.382 3.738 4.120 -0.001 0.000 0.250 47 V C 2.343 178.284 176.094 -0.256 0.000 1.060 47 V CA 2.499 64.446 62.300 -0.589 0.000 1.030 47 V CB -0.817 30.448 31.823 -0.929 0.000 0.643 47 V HN 0.499 nan 8.190 nan 0.000 0.445 48 Q N -0.656 119.041 119.800 -0.171 0.000 2.084 48 Q HA -0.266 4.073 4.340 -0.001 0.000 0.202 48 Q C 2.343 178.345 176.000 0.003 0.000 0.978 48 Q CA 1.738 57.507 55.803 -0.056 0.000 0.844 48 Q CB -0.244 28.481 28.738 -0.022 0.000 0.898 48 Q HN 0.650 nan 8.270 nan 0.000 0.426 49 E N 1.445 121.644 120.200 -0.002 0.000 2.070 49 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 49 E C 1.408 178.033 176.600 0.042 0.000 1.004 49 E CA 1.609 58.025 56.400 0.026 0.000 0.805 49 E CB 0.056 29.777 29.700 0.035 0.000 0.744 49 E HN 0.364 nan 8.360 nan 0.000 0.451 50 E N -0.506 119.721 120.200 0.045 0.000 2.358 50 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 50 E C 1.942 178.583 176.600 0.069 0.000 1.010 50 E CA 0.322 56.771 56.400 0.081 0.000 0.856 50 E CB 0.010 29.808 29.700 0.162 0.000 0.795 50 E HN 0.319 nan 8.360 nan 0.000 0.504 51 L N 0.559 121.808 121.223 0.045 0.000 2.395 51 L HA -0.030 4.309 4.340 -0.001 0.000 0.218 51 L C 1.910 178.844 176.870 0.108 0.000 1.130 51 L CA 0.424 55.314 54.840 0.083 0.000 0.826 51 L CB 0.082 42.205 42.059 0.106 0.000 0.941 51 L HN 0.198 nan 8.230 nan 0.000 0.451 52 L N -1.284 119.986 121.223 0.078 0.000 2.529 52 L HA 0.068 4.407 4.340 -0.001 0.000 0.223 52 L C 1.561 178.452 176.870 0.035 0.000 1.113 52 L CA -0.096 54.770 54.840 0.044 0.000 0.861 52 L CB -0.171 41.900 42.059 0.020 0.000 1.012 52 L HN 0.284 nan 8.230 nan 0.000 0.461 53 S N -0.701 115.028 115.700 0.047 0.000 2.607 53 S HA 0.106 4.575 4.470 -0.001 0.000 0.272 53 S C 1.134 175.766 174.600 0.054 0.000 1.166 53 S CA -0.011 58.217 58.200 0.046 0.000 1.021 53 S CB 1.005 64.234 63.200 0.049 0.000 1.113 53 S HN 0.203 nan 8.310 nan 0.000 0.531 54 S N -1.378 114.353 115.700 0.051 0.000 2.557 54 S HA 0.093 4.563 4.470 -0.001 0.000 0.223 54 S C 1.547 176.186 174.600 0.066 0.000 0.969 54 S CA 0.093 58.326 58.200 0.054 0.000 0.927 54 S CB -0.447 62.778 63.200 0.041 0.000 0.806 54 S HN 0.719 nan 8.310 nan 0.000 0.489 55 Q N 1.444 121.292 119.800 0.079 0.000 2.062 55 Q HA -0.169 4.170 4.340 -0.001 0.000 0.209 55 Q C 1.759 177.841 176.000 0.137 0.000 0.996 55 Q CA 2.454 58.318 55.803 0.103 0.000 0.859 55 Q CB -0.421 28.390 28.738 0.121 0.000 0.920 55 Q HN 0.523 nan 8.270 nan 0.000 0.415 56 V N 0.508 120.523 119.914 0.169 0.000 2.307 56 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 56 V C 2.528 178.703 176.094 0.135 0.000 1.045 56 V CA 2.171 64.622 62.300 0.251 0.000 1.024 56 V CB -1.095 30.852 31.823 0.207 0.000 0.651 56 V HN 0.703 nan 8.190 nan 0.000 0.449 57 T N -2.112 112.496 114.554 0.090 0.000 2.915 57 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 57 T C 1.751 176.471 174.700 0.034 0.000 1.071 57 T CA 1.305 63.442 62.100 0.061 0.000 1.132 57 T CB -0.262 68.642 68.868 0.060 0.000 0.878 57 T HN 0.513 nan 8.240 nan 0.000 0.479 58 Q N 0.976 120.794 119.800 0.029 0.000 2.046 58 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 58 Q C 2.520 178.499 176.000 -0.035 0.000 0.975 58 Q CA 1.567 57.376 55.803 0.010 0.000 0.836 58 Q CB -0.125 28.625 28.738 0.019 0.000 0.896 58 Q HN 0.701 nan 8.270 nan 0.000 0.428 59 E N 0.647 120.793 120.200 -0.089 0.000 2.077 59 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 59 E C 2.083 178.463 176.600 -0.366 0.000 0.989 59 E CA 0.836 57.082 56.400 -0.257 0.000 0.800 59 E CB -0.115 29.374 29.700 -0.351 0.000 0.746 59 E HN 0.295 nan 8.360 nan 0.000 0.452 60 L N 0.549 121.567 121.223 -0.341 0.000 2.083 60 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 60 L C 2.763 179.694 176.870 0.101 0.000 1.083 60 L CA 1.207 55.941 54.840 -0.177 0.000 0.752 60 L CB -0.277 41.744 42.059 -0.063 0.000 0.899 60 L HN 0.064 nan 8.230 nan 0.000 0.433 61 R N 0.014 120.546 120.500 0.054 0.000 2.073 61 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 61 R C 2.347 178.685 176.300 0.063 0.000 1.120 61 R CA 1.227 57.378 56.100 0.085 0.000 0.967 61 R CB -0.205 30.124 30.300 0.048 0.000 0.862 61 R HN 0.309 nan 8.270 nan 0.000 0.436 62 A N 1.112 123.944 122.820 0.020 0.000 1.902 62 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 62 A C 2.160 179.769 177.584 0.041 0.000 1.181 62 A CA 1.323 53.368 52.037 0.014 0.000 0.623 62 A CB -0.598 18.394 19.000 -0.014 0.000 0.818 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 L N -1.275 119.988 121.223 0.066 0.000 2.046 63 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 63 L C 2.831 179.815 176.870 0.190 0.000 1.077 63 L CA 1.740 56.671 54.840 0.151 0.000 0.747 63 L CB -0.518 41.656 42.059 0.191 0.000 0.896 63 L HN 0.564 nan 8.230 nan 0.000 0.432 64 M N 0.015 119.740 119.600 0.209 0.000 2.080 64 M HA -0.263 4.216 4.480 -0.001 0.000 0.260 64 M C 1.690 177.980 176.300 -0.017 0.000 1.068 64 M CA 2.055 57.336 55.300 -0.032 0.000 1.109 64 M CB -0.183 32.410 32.600 -0.012 0.000 1.342 64 M HN 0.195 nan 8.290 nan 0.000 0.405 65 D N 0.022 120.435 120.400 0.021 0.000 2.144 65 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 65 D C 1.835 178.147 176.300 0.021 0.000 0.978 65 D CA 1.227 55.234 54.000 0.013 0.000 0.833 65 D CB -0.329 40.482 40.800 0.017 0.000 0.961 65 D HN 0.561 nan 8.370 nan 0.000 0.470 66 E N 0.074 120.296 120.200 0.036 0.000 2.077 66 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 66 E C 1.555 178.190 176.600 0.059 0.000 0.989 66 E CA 1.248 57.675 56.400 0.045 0.000 0.800 66 E CB 0.171 29.900 29.700 0.049 0.000 0.746 66 E HN 0.120 nan 8.360 nan 0.000 0.452 67 T N 0.893 115.484 114.554 0.062 0.000 2.788 67 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 67 T C 1.720 176.469 174.700 0.082 0.000 1.044 67 T CA 1.148 63.305 62.100 0.095 0.000 1.139 67 T CB -0.034 68.872 68.868 0.064 0.000 0.867 67 T HN 0.151 nan 8.240 nan 0.000 0.454 68 M N 0.783 120.396 119.600 0.022 0.000 2.200 68 M HA 0.122 4.602 4.480 -0.001 0.000 0.265 68 M C 2.174 178.478 176.300 0.007 0.000 1.066 68 M CA 1.223 56.518 55.300 -0.009 0.000 1.127 68 M CB -0.895 31.687 32.600 -0.031 0.000 1.379 68 M HN 0.143 nan 8.290 nan 0.000 0.420 69 K N 0.197 120.611 120.400 0.023 0.000 2.032 69 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 69 K C 1.881 178.512 176.600 0.053 0.000 1.048 69 K CA 1.291 57.596 56.287 0.029 0.000 0.927 69 K CB 0.133 32.652 32.500 0.032 0.000 0.712 69 K HN 0.208 nan 8.250 nan 0.000 0.441 70 E N 0.608 120.859 120.200 0.085 0.000 2.110 70 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 70 E C 2.023 178.717 176.600 0.157 0.000 0.988 70 E CA 0.718 57.196 56.400 0.131 0.000 0.804 70 E CB -0.234 29.559 29.700 0.156 0.000 0.745 70 E HN 0.190 nan 8.360 nan 0.000 0.458 71 L N 1.724 123.010 121.223 0.106 0.000 2.046 71 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 71 L C 2.066 178.912 176.870 -0.039 0.000 1.077 71 L CA 1.804 56.616 54.840 -0.048 0.000 0.747 71 L CB -0.258 41.686 42.059 -0.191 0.000 0.896 71 L HN -0.059 nan 8.230 nan 0.000 0.432 72 K N -1.081 119.306 120.400 -0.022 0.000 2.097 72 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 72 K C 1.986 178.591 176.600 0.008 0.000 1.050 72 K CA 1.123 57.392 56.287 -0.029 0.000 0.938 72 K CB -0.197 32.289 32.500 -0.023 0.000 0.718 72 K HN 0.448 nan 8.250 nan 0.000 0.442 73 A N 0.319 123.169 122.820 0.050 0.000 1.968 73 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 73 A C 1.953 179.606 177.584 0.115 0.000 1.169 73 A CA 0.899 52.979 52.037 0.071 0.000 0.638 73 A CB -0.580 18.468 19.000 0.080 0.000 0.812 73 A HN 0.438 nan 8.150 nan 0.000 0.446 74 Y N 0.537 120.846 120.300 0.014 0.000 2.242 74 Y HA -0.180 4.370 4.550 0.001 0.000 0.291 74 Y C 2.377 178.280 175.900 0.004 0.000 1.137 74 Y CA 2.135 60.255 58.100 0.034 0.000 1.181 74 Y CB -0.074 38.436 38.460 0.083 0.000 0.989 74 Y HN 0.306 nan 8.280 nan 0.000 0.527 75 K N -0.265 120.078 120.400 -0.095 0.000 2.026 75 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 75 K C 2.502 179.050 176.600 -0.087 0.000 1.048 75 K CA 1.585 57.772 56.287 -0.166 0.000 0.929 75 K CB -0.514 31.898 32.500 -0.146 0.000 0.713 75 K HN 0.303 nan 8.250 nan 0.000 0.439 76 S N 0.533 116.205 115.700 -0.047 0.000 2.383 76 S HA -0.184 4.285 4.470 -0.001 0.000 0.229 76 S C 1.639 176.220 174.600 -0.031 0.000 1.030 76 S CA 1.666 59.852 58.200 -0.023 0.000 1.002 76 S CB -0.248 62.948 63.200 -0.008 0.000 0.829 76 S HN 0.446 nan 8.310 nan 0.000 0.467 77 E N 0.311 120.484 120.200 -0.045 0.000 2.107 77 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 77 E C 2.101 178.646 176.600 -0.093 0.000 0.982 77 E CA 0.998 57.371 56.400 -0.046 0.000 0.809 77 E CB -0.193 29.503 29.700 -0.006 0.000 0.756 77 E HN 0.490 nan 8.360 nan 0.000 0.459 78 L N 0.847 121.964 121.223 -0.178 0.000 2.201 78 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 78 L C 2.057 178.866 176.870 -0.102 0.000 1.105 78 L CA 0.887 55.617 54.840 -0.183 0.000 0.775 78 L CB -0.127 41.801 42.059 -0.219 0.000 0.913 78 L HN 0.114 nan 8.230 nan 0.000 0.440 79 E N -0.199 119.967 120.200 -0.056 0.000 2.401 79 E HA -0.180 4.170 4.350 -0.001 0.000 0.199 79 E C 1.385 177.943 176.600 -0.070 0.000 1.023 79 E CA 0.469 56.836 56.400 -0.055 0.000 0.859 79 E CB 0.224 29.923 29.700 -0.002 0.000 0.780 79 E HN 0.332 nan 8.360 nan 0.000 0.523 80 E N 0.003 120.167 120.200 -0.061 0.000 2.489 80 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 80 E C 0.131 176.698 176.600 -0.055 0.000 1.057 80 E CA 0.394 56.765 56.400 -0.048 0.000 0.866 80 E CB 0.557 30.238 29.700 -0.031 0.000 0.916 80 E HN 0.285 nan 8.360 nan 0.000 0.500 81 Q N 0.518 120.272 119.800 -0.076 0.000 2.458 81 Q HA 0.264 4.603 4.340 -0.001 0.000 0.332 81 Q C -0.076 175.866 176.000 -0.097 0.000 0.825 81 Q CA -0.041 55.721 55.803 -0.069 0.000 1.076 81 Q CB 0.820 29.529 28.738 -0.049 0.000 1.394 81 Q HN 0.107 nan 8.270 nan 0.000 0.393 82 L N 0.257 121.405 121.223 -0.125 0.000 2.479 82 L HA 0.452 4.792 4.340 -0.001 0.000 0.249 82 L C 0.680 177.481 176.870 -0.115 0.000 1.178 82 L CA -0.296 54.445 54.840 -0.165 0.000 0.811 82 L CB 0.559 42.486 42.059 -0.220 0.000 1.187 82 L HN -0.071 nan 8.230 nan 0.000 0.480 83 T N 0.935 115.416 114.554 -0.121 0.000 2.799 83 T HA 0.427 4.776 4.350 -0.001 0.000 0.286 83 T C -2.348 172.297 174.700 -0.090 0.000 0.973 83 T CA -0.885 61.163 62.100 -0.086 0.000 1.035 83 T CB 1.192 70.018 68.868 -0.071 0.000 0.932 83 T HN 0.321 nan 8.240 nan 0.000 0.469 84 P HA 0.553 nan 4.420 nan 0.000 0.296 84 P C -0.944 176.328 177.300 -0.048 0.000 1.306 84 P CA -0.624 62.440 63.100 -0.061 0.000 0.818 84 P CB 0.961 32.632 31.700 -0.049 0.000 0.969 85 V N -0.905 118.981 119.914 -0.047 0.000 3.158 85 V HA 0.900 5.019 4.120 -0.001 0.000 0.311 85 V C -0.164 175.914 176.094 -0.027 0.000 1.181 85 V CA -1.747 60.532 62.300 -0.035 0.000 1.054 85 V CB 1.249 33.050 31.823 -0.037 0.000 1.085 85 V HN 0.648 nan 8.190 nan 0.000 0.446 86 A N 1.042 123.851 122.820 -0.019 0.000 2.600 86 A HA 0.075 4.394 4.320 -0.001 0.000 0.244 86 A C 1.352 178.928 177.584 -0.014 0.000 1.016 86 A CA 0.793 52.821 52.037 -0.014 0.000 0.778 86 A CB -0.399 18.595 19.000 -0.010 0.000 0.920 86 A HN 1.077 nan 8.150 nan 0.000 0.513 87 E N 1.794 121.986 120.200 -0.013 0.000 2.095 87 E HA -0.275 4.075 4.350 -0.001 0.000 0.212 87 E C 2.102 178.699 176.600 -0.005 0.000 1.044 87 E CA 1.992 58.386 56.400 -0.010 0.000 0.857 87 E CB -0.241 29.454 29.700 -0.009 0.000 0.764 87 E HN 0.920 nan 8.360 nan 0.000 0.462 88 E N -0.450 119.748 120.200 -0.004 0.000 2.114 88 E HA -0.223 4.126 4.350 -0.001 0.000 0.199 88 E C 2.093 178.694 176.600 0.002 0.000 1.008 88 E CA 1.865 58.264 56.400 -0.001 0.000 0.810 88 E CB -0.919 28.780 29.700 -0.002 0.000 0.739 88 E HN 0.180 nan 8.360 nan 0.000 0.456 89 T N 1.186 115.740 114.554 0.000 0.000 2.737 89 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 89 T C 1.832 176.541 174.700 0.014 0.000 1.038 89 T CA 1.543 63.645 62.100 0.004 0.000 1.144 89 T CB -0.152 68.714 68.868 -0.003 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 R N 1.564 122.067 120.500 0.005 0.000 2.062 90 R HA 0.066 4.405 4.340 -0.001 0.000 0.231 90 R C 2.563 178.891 176.300 0.046 0.000 1.136 90 R CA 1.820 57.928 56.100 0.013 0.000 0.948 90 R CB -1.006 29.284 30.300 -0.017 0.000 0.845 90 R HN 0.331 nan 8.270 nan 0.000 0.430 91 A N 2.008 124.843 122.820 0.025 0.000 1.917 91 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 91 A C 2.393 179.992 177.584 0.026 0.000 1.182 91 A CA 1.920 53.971 52.037 0.023 0.000 0.633 91 A CB -0.687 18.319 19.000 0.010 0.000 0.819 91 A HN 0.544 nan 8.150 nan 0.000 0.448 92 R N -0.301 120.213 120.500 0.023 0.000 2.070 92 R HA -0.049 4.290 4.340 -0.001 0.000 0.233 92 R C 2.008 178.327 176.300 0.031 0.000 1.137 92 R CA 1.662 57.774 56.100 0.019 0.000 0.945 92 R CB -0.496 29.813 30.300 0.015 0.000 0.845 92 R HN 0.480 nan 8.270 nan 0.000 0.430 93 L N 0.515 121.778 121.223 0.066 0.000 2.079 93 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 93 L C 2.715 179.631 176.870 0.076 0.000 1.081 93 L CA 1.541 56.446 54.840 0.110 0.000 0.752 93 L CB -0.469 41.720 42.059 0.217 0.000 0.896 93 L HN 0.350 nan 8.230 nan 0.000 0.433 94 S N -0.413 115.347 115.700 0.100 0.000 2.406 94 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 94 S C 2.040 176.609 174.600 -0.051 0.000 1.020 94 S CA 1.201 59.417 58.200 0.026 0.000 0.965 94 S CB 0.037 63.291 63.200 0.089 0.000 0.798 94 S HN 0.308 nan 8.310 nan 0.000 0.488 95 K N 0.195 120.579 120.400 -0.026 0.000 2.186 95 K HA 0.076 4.395 4.320 -0.001 0.000 0.202 95 K C 2.055 178.623 176.600 -0.054 0.000 1.052 95 K CA 0.938 57.202 56.287 -0.038 0.000 0.965 95 K CB -0.024 32.464 32.500 -0.020 0.000 0.746 95 K HN 0.407 nan 8.250 nan 0.000 0.457 96 E N 0.376 120.546 120.200 -0.051 0.000 2.106 96 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 96 E C 1.779 178.318 176.600 -0.101 0.000 0.984 96 E CA 0.635 57.001 56.400 -0.057 0.000 0.806 96 E CB 0.090 29.768 29.700 -0.037 0.000 0.750 96 E HN 0.090 nan 8.360 nan 0.000 0.458 97 L N 1.064 122.192 121.223 -0.159 0.000 2.093 97 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 97 L C 2.058 178.808 176.870 -0.200 0.000 1.085 97 L CA 1.659 56.352 54.840 -0.245 0.000 0.755 97 L CB -0.154 41.636 42.059 -0.449 0.000 0.904 97 L HN 0.081 nan 8.230 nan 0.000 0.435 98 Q N -0.928 118.780 119.800 -0.153 0.000 2.123 98 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 98 Q C 2.264 178.205 176.000 -0.098 0.000 0.966 98 Q CA 1.355 57.084 55.803 -0.122 0.000 0.845 98 Q CB -0.304 28.381 28.738 -0.088 0.000 0.907 98 Q HN 0.628 nan 8.270 nan 0.000 0.439 99 A N 1.439 124.210 122.820 -0.082 0.000 1.883 99 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 99 A C 2.357 179.897 177.584 -0.073 0.000 1.186 99 A CA 1.950 53.948 52.037 -0.065 0.000 0.624 99 A CB -0.745 18.227 19.000 -0.048 0.000 0.822 99 A HN 0.372 nan 8.150 nan 0.000 0.444 100 A N -0.924 121.842 122.820 -0.090 0.000 1.940 100 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 100 A C 2.210 179.724 177.584 -0.116 0.000 1.176 100 A CA 1.862 53.842 52.037 -0.094 0.000 0.631 100 A CB -0.557 18.379 19.000 -0.106 0.000 0.814 100 A HN 0.704 nan 8.150 nan 0.000 0.446 101 Q N -0.498 119.215 119.800 -0.145 0.000 2.046 101 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 101 Q C 2.245 178.181 176.000 -0.108 0.000 0.975 101 Q CA 1.494 57.203 55.803 -0.157 0.000 0.836 101 Q CB -0.384 28.244 28.738 -0.185 0.000 0.896 101 Q HN 0.572 nan 8.270 nan 0.000 0.428 102 A N 1.327 124.095 122.820 -0.086 0.000 1.903 102 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 102 A C 2.124 179.678 177.584 -0.050 0.000 1.191 102 A CA 1.935 53.936 52.037 -0.061 0.000 0.638 102 A CB -0.722 18.248 19.000 -0.049 0.000 0.823 102 A HN 0.424 nan 8.150 nan 0.000 0.451 103 R N -1.470 119.001 120.500 -0.048 0.000 2.080 103 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 103 R C 2.139 178.420 176.300 -0.033 0.000 1.137 103 R CA 1.599 57.680 56.100 -0.032 0.000 0.943 103 R CB -0.559 29.723 30.300 -0.029 0.000 0.846 103 R HN 0.482 nan 8.270 nan 0.000 0.431 104 L N 0.050 121.243 121.223 -0.050 0.000 2.021 104 L HA -0.173 4.166 4.340 -0.001 0.000 0.215 104 L C 2.158 178.983 176.870 -0.076 0.000 1.074 104 L CA 2.382 57.189 54.840 -0.056 0.000 0.760 104 L CB -0.977 41.043 42.059 -0.066 0.000 0.889 104 L HN 0.324 nan 8.230 nan 0.000 0.433 105 G N -1.811 106.944 108.800 -0.075 0.000 2.402 105 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 105 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 105 G C 1.580 176.453 174.900 -0.045 0.000 1.162 105 G CA 0.678 45.733 45.100 -0.075 0.000 0.777 105 G HN 0.616 nan 8.290 nan 0.000 0.539 106 A N 0.860 123.664 122.820 -0.027 0.000 2.015 106 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 106 A C 2.049 179.639 177.584 0.011 0.000 1.163 106 A CA 1.992 54.026 52.037 -0.005 0.000 0.646 106 A CB -0.271 18.728 19.000 -0.001 0.000 0.806 106 A HN 0.276 nan 8.150 nan 0.000 0.448 107 D N -0.235 120.170 120.400 0.009 0.000 2.123 107 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 107 D C 2.058 178.398 176.300 0.066 0.000 0.976 107 D CA 1.251 55.277 54.000 0.044 0.000 0.831 107 D CB -0.355 40.476 40.800 0.053 0.000 0.974 107 D HN 0.473 nan 8.370 nan 0.000 0.469 108 M N 0.558 120.162 119.600 0.007 0.000 2.159 108 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 108 M C 1.964 178.331 176.300 0.112 0.000 1.063 108 M CA 1.125 56.444 55.300 0.031 0.000 1.110 108 M CB -0.191 32.227 32.600 -0.304 0.000 1.374 108 M HN -0.053 nan 8.290 nan 0.000 0.411 109 E N 0.653 120.883 120.200 0.050 0.000 2.077 109 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 109 E C 1.564 178.201 176.600 0.062 0.000 0.989 109 E CA 1.296 57.730 56.400 0.057 0.000 0.800 109 E CB -0.344 29.375 29.700 0.031 0.000 0.746 109 E HN 0.478 nan 8.360 nan 0.000 0.452 110 D N 0.257 120.690 120.400 0.055 0.000 2.144 110 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 110 D C 2.093 178.412 176.300 0.031 0.000 0.984 110 D CA 0.521 54.547 54.000 0.042 0.000 0.834 110 D CB -0.071 40.755 40.800 0.043 0.000 0.955 110 D HN -0.011 nan 8.370 nan 0.000 0.465 111 V N 0.434 120.389 119.914 0.068 0.000 2.244 111 V HA -0.274 3.846 4.120 -0.001 0.000 0.244 111 V C 2.703 178.828 176.094 0.051 0.000 1.042 111 V CA 1.409 63.743 62.300 0.056 0.000 1.006 111 V CB -0.605 31.310 31.823 0.154 0.000 0.641 111 V HN 0.296 nan 8.190 nan 0.000 0.446 112 C N 0.945 120.304 119.300 0.098 0.000 2.401 112 C HA -0.139 4.320 4.460 -0.001 0.000 0.276 112 C C 2.939 177.962 174.990 0.055 0.000 1.233 112 C CA 0.763 59.830 59.018 0.081 0.000 1.753 112 C CB -1.856 25.943 27.740 0.098 0.000 2.029 112 C HN 0.713 nan 8.230 nan 0.000 0.478 113 G N 0.363 109.192 108.800 0.048 0.000 2.513 113 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 113 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 113 G C 1.670 176.591 174.900 0.035 0.000 1.160 113 G CA 1.415 46.538 45.100 0.040 0.000 0.767 113 G HN 0.474 nan 8.290 nan 0.000 0.571 114 R N 0.394 120.898 120.500 0.006 0.000 2.115 114 R HA 0.159 4.498 4.340 -0.001 0.000 0.230 114 R C 2.569 178.888 176.300 0.030 0.000 1.111 114 R CA 0.896 56.991 56.100 -0.009 0.000 0.976 114 R CB -0.716 29.498 30.300 -0.144 0.000 0.870 114 R HN 0.440 nan 8.270 nan 0.000 0.445 115 L N -0.617 120.620 121.223 0.023 0.000 2.141 115 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 115 L C 2.164 179.100 176.870 0.110 0.000 1.094 115 L CA 0.780 55.651 54.840 0.052 0.000 0.763 115 L CB -0.415 41.658 42.059 0.023 0.000 0.908 115 L HN 0.006 nan 8.230 nan 0.000 0.437 116 V N -0.137 119.824 119.914 0.080 0.000 2.261 116 V HA -0.358 3.761 4.120 -0.001 0.000 0.246 116 V C 2.517 178.655 176.094 0.074 0.000 1.047 116 V CA 2.119 64.462 62.300 0.071 0.000 1.015 116 V CB -0.690 31.164 31.823 0.051 0.000 0.642 116 V HN 0.557 nan 8.190 nan 0.000 0.446 117 Q N -0.708 119.139 119.800 0.078 0.000 2.133 117 Q HA -0.321 4.018 4.340 -0.001 0.000 0.208 117 Q C 2.254 178.316 176.000 0.103 0.000 0.991 117 Q CA 2.701 58.552 55.803 0.079 0.000 0.867 117 Q CB -0.400 28.390 28.738 0.085 0.000 0.911 117 Q HN 0.779 nan 8.270 nan 0.000 0.417 118 Y N 0.868 121.171 120.300 0.006 0.000 2.181 118 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 118 Y C 2.453 178.350 175.900 -0.004 0.000 1.146 118 Y CA 2.084 60.184 58.100 -0.001 0.000 1.164 118 Y CB -0.295 38.157 38.460 -0.014 0.000 0.982 118 Y HN 0.073 nan 8.280 nan 0.000 0.515 119 R N 0.070 120.581 120.500 0.018 0.000 2.091 119 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 119 R C 2.415 178.630 176.300 -0.143 0.000 1.136 119 R CA 1.707 57.749 56.100 -0.096 0.000 0.959 119 R CB -0.971 29.339 30.300 0.016 0.000 0.856 119 R HN 0.534 nan 8.270 nan 0.000 0.437 120 G N 0.502 109.259 108.800 -0.072 0.000 2.418 120 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 120 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 120 G C 1.078 175.920 174.900 -0.097 0.000 1.158 120 G CA 0.856 45.917 45.100 -0.065 0.000 0.771 120 G HN 0.480 nan 8.290 nan 0.000 0.545 121 E N 0.112 120.242 120.200 -0.117 0.000 2.077 121 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 121 E C 2.695 179.191 176.600 -0.174 0.000 0.989 121 E CA 0.967 57.299 56.400 -0.113 0.000 0.800 121 E CB -0.233 29.419 29.700 -0.079 0.000 0.746 121 E HN 0.285 nan 8.360 nan 0.000 0.452 122 V N 1.718 121.439 119.914 -0.322 0.000 2.255 122 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 122 V C 2.432 178.424 176.094 -0.170 0.000 1.051 122 V CA 1.817 63.928 62.300 -0.313 0.000 1.018 122 V CB -0.514 31.025 31.823 -0.474 0.000 0.641 122 V HN 0.271 nan 8.190 nan 0.000 0.445 123 Q N -0.373 119.343 119.800 -0.140 0.000 2.135 123 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 123 Q C 2.353 178.314 176.000 -0.066 0.000 0.981 123 Q CA 1.885 57.638 55.803 -0.084 0.000 0.856 123 Q CB -0.664 28.036 28.738 -0.064 0.000 0.902 123 Q HN 0.683 nan 8.270 nan 0.000 0.425 124 A N 0.260 123.039 122.820 -0.068 0.000 2.067 124 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 124 A C 1.980 179.539 177.584 -0.043 0.000 1.158 124 A CA 0.855 52.864 52.037 -0.047 0.000 0.661 124 A CB -0.278 18.698 19.000 -0.039 0.000 0.801 124 A HN 0.217 nan 8.150 nan 0.000 0.452 125 M N -1.267 118.300 119.600 -0.055 0.000 2.374 125 M HA 0.100 4.579 4.480 -0.001 0.000 0.264 125 M C 0.527 176.805 176.300 -0.036 0.000 1.067 125 M CA 0.866 56.139 55.300 -0.045 0.000 1.103 125 M CB -0.911 31.654 32.600 -0.058 0.000 1.402 125 M HN 0.442 nan 8.290 nan 0.000 0.444 126 L N 0.010 121.210 121.223 -0.038 0.000 3.898 126 L HA -0.286 4.053 4.340 -0.001 0.000 0.407 126 L C 0.819 177.674 176.870 -0.025 0.000 1.207 126 L CA 0.176 54.999 54.840 -0.029 0.000 0.931 126 L CB -2.575 39.471 42.059 -0.022 0.000 2.014 126 L HN 0.622 nan 8.230 nan 0.000 0.858 127 G N -1.857 106.924 108.800 -0.030 0.000 2.213 127 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.226 127 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.226 127 G C 0.272 175.159 174.900 -0.022 0.000 0.992 127 G CA 0.342 45.427 45.100 -0.025 0.000 0.632 127 G HN 0.456 nan 8.290 nan 0.000 0.511 128 Q N 0.683 120.469 119.800 -0.023 0.000 2.535 128 Q HA 0.487 4.826 4.340 -0.001 0.000 0.228 128 Q C 0.952 176.942 176.000 -0.017 0.000 1.062 128 Q CA 0.430 56.222 55.803 -0.017 0.000 0.967 128 Q CB 0.604 29.332 28.738 -0.017 0.000 1.273 128 Q HN 0.365 nan 8.270 nan 0.000 0.554 129 S N -0.092 115.603 115.700 -0.010 0.000 2.552 129 S HA -0.020 4.449 4.470 -0.001 0.000 0.289 129 S C 0.653 175.252 174.600 -0.000 0.000 1.304 129 S CA 0.206 58.404 58.200 -0.003 0.000 1.063 129 S CB 0.242 63.442 63.200 -0.000 0.000 0.848 129 S HN 0.689 nan 8.310 nan 0.000 0.499 130 T N 1.231 115.791 114.554 0.010 0.000 3.176 130 T HA 0.260 4.609 4.350 -0.001 0.000 0.263 130 T C 1.074 175.810 174.700 0.060 0.000 1.021 130 T CA -0.065 62.053 62.100 0.031 0.000 0.905 130 T CB 0.206 69.094 68.868 0.033 0.000 1.057 130 T HN 0.626 nan 8.240 nan 0.000 0.558 131 E N 2.363 122.583 120.200 0.033 0.000 2.058 131 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 131 E C 2.037 178.656 176.600 0.030 0.000 0.997 131 E CA 1.484 57.900 56.400 0.026 0.000 0.801 131 E CB -0.201 29.506 29.700 0.011 0.000 0.746 131 E HN 0.429 nan 8.360 nan 0.000 0.450 132 E N 0.404 120.621 120.200 0.028 0.000 2.085 132 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 132 E C 2.367 178.999 176.600 0.053 0.000 0.994 132 E CA 0.994 57.412 56.400 0.030 0.000 0.801 132 E CB -0.500 29.211 29.700 0.019 0.000 0.743 132 E HN 0.379 nan 8.360 nan 0.000 0.453 133 L N 0.413 121.687 121.223 0.084 0.000 2.042 133 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 133 L C 2.699 179.675 176.870 0.178 0.000 1.076 133 L CA 1.382 56.316 54.840 0.157 0.000 0.749 133 L CB -0.392 41.779 42.059 0.186 0.000 0.893 133 L HN 0.078 nan 8.230 nan 0.000 0.432 134 R N -0.648 119.941 120.500 0.147 0.000 2.091 134 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 134 R C 2.218 178.496 176.300 -0.037 0.000 1.136 134 R CA 1.424 57.529 56.100 0.008 0.000 0.959 134 R CB -0.627 29.665 30.300 -0.013 0.000 0.856 134 R HN 0.193 nan 8.270 nan 0.000 0.437 135 V N 0.963 120.874 119.914 -0.006 0.000 2.295 135 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 135 V C 2.327 178.417 176.094 -0.006 0.000 1.049 135 V CA 1.788 64.080 62.300 -0.014 0.000 1.024 135 V CB -0.479 31.341 31.823 -0.004 0.000 0.648 135 V HN 0.305 nan 8.190 nan 0.000 0.447 136 R N -0.527 119.983 120.500 0.017 0.000 2.081 136 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 136 R C 2.260 178.588 176.300 0.047 0.000 1.131 136 R CA 1.652 57.772 56.100 0.033 0.000 0.960 136 R CB -0.664 29.664 30.300 0.046 0.000 0.856 136 R HN 0.392 nan 8.270 nan 0.000 0.436 137 L N 1.015 122.249 121.223 0.019 0.000 1.989 137 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 137 L C 2.311 179.142 176.870 -0.064 0.000 1.071 137 L CA 2.183 56.998 54.840 -0.041 0.000 0.749 137 L CB -0.815 41.104 42.059 -0.233 0.000 0.890 137 L HN 0.169 nan 8.230 nan 0.000 0.431 138 A N -1.123 121.640 122.820 -0.095 0.000 1.903 138 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 138 A C 2.576 180.141 177.584 -0.032 0.000 1.191 138 A CA 2.666 54.650 52.037 -0.089 0.000 0.638 138 A CB -1.432 17.514 19.000 -0.090 0.000 0.823 138 A HN 0.657 nan 8.150 nan 0.000 0.451 139 S N -1.609 114.093 115.700 0.003 0.000 2.383 139 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 139 S C 1.953 176.608 174.600 0.092 0.000 1.026 139 S CA 1.555 59.773 58.200 0.030 0.000 0.981 139 S CB -0.672 62.540 63.200 0.019 0.000 0.818 139 S HN 0.786 nan 8.310 nan 0.000 0.472 140 H N -0.507 118.550 119.070 -0.022 0.000 2.333 140 H HA 0.014 4.570 4.556 -0.001 0.000 0.302 140 H C 2.145 177.468 175.328 -0.008 0.000 1.075 140 H CA 1.193 57.236 56.048 -0.008 0.000 1.348 140 H CB -0.124 29.636 29.762 -0.003 0.000 1.393 140 H HN 0.353 nan 8.280 nan 0.000 0.509 141 L N 1.610 122.818 121.223 -0.026 0.000 2.081 141 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 141 L C 2.596 179.442 176.870 -0.040 0.000 1.080 141 L CA 1.574 56.355 54.840 -0.099 0.000 0.754 141 L CB -0.855 41.125 42.059 -0.131 0.000 0.893 141 L HN 0.216 nan 8.230 nan 0.000 0.433 142 R N -0.593 119.903 120.500 -0.007 0.000 2.081 142 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 142 R C 2.268 178.606 176.300 0.063 0.000 1.131 142 R CA 1.511 57.618 56.100 0.011 0.000 0.960 142 R CB -0.048 30.260 30.300 0.013 0.000 0.856 142 R HN 0.322 nan 8.270 nan 0.000 0.436 143 K N 0.133 120.586 120.400 0.090 0.000 2.097 143 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 143 K C 2.037 178.707 176.600 0.117 0.000 1.049 143 K CA 1.351 57.707 56.287 0.115 0.000 0.933 143 K CB -0.123 32.464 32.500 0.146 0.000 0.717 143 K HN 0.223 nan 8.250 nan 0.000 0.442 144 L N 0.494 121.771 121.223 0.090 0.000 2.093 144 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 144 L C 2.411 179.363 176.870 0.136 0.000 1.085 144 L CA 1.154 56.039 54.840 0.075 0.000 0.755 144 L CB -0.280 41.763 42.059 -0.027 0.000 0.904 144 L HN 0.144 nan 8.230 nan 0.000 0.435 145 R N -0.548 120.037 120.500 0.141 0.000 2.090 145 R HA -0.157 4.182 4.340 -0.001 0.000 0.228 145 R C 2.259 178.781 176.300 0.370 0.000 1.110 145 R CA 0.939 57.205 56.100 0.276 0.000 0.973 145 R CB -0.216 30.134 30.300 0.084 0.000 0.869 145 R HN 0.388 nan 8.270 nan 0.000 0.440 146 Q N 0.527 120.466 119.800 0.231 0.000 2.050 146 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 146 Q C 2.290 178.378 176.000 0.147 0.000 0.980 146 Q CA 1.364 57.280 55.803 0.188 0.000 0.840 146 Q CB 0.028 28.842 28.738 0.126 0.000 0.898 146 Q HN 0.152 nan 8.270 nan 0.000 0.424 147 R N 0.391 120.971 120.500 0.134 0.000 2.073 147 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 147 R C 2.281 178.643 176.300 0.102 0.000 1.134 147 R CA 1.351 57.513 56.100 0.102 0.000 0.952 147 R CB -0.602 29.750 30.300 0.088 0.000 0.850 147 R HN 0.338 nan 8.270 nan 0.000 0.433 148 L N 1.433 122.753 121.223 0.161 0.000 2.013 148 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 148 L C 2.337 179.234 176.870 0.045 0.000 1.073 148 L CA 1.630 56.565 54.840 0.158 0.000 0.753 148 L CB -0.815 41.447 42.059 0.338 0.000 0.890 148 L HN 0.281 nan 8.230 nan 0.000 0.432 149 L N -0.443 120.786 121.223 0.010 0.000 2.046 149 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 149 L C 2.698 179.505 176.870 -0.104 0.000 1.077 149 L CA 1.685 56.386 54.840 -0.231 0.000 0.747 149 L CB -0.627 41.301 42.059 -0.218 0.000 0.896 149 L HN 0.245 nan 8.230 nan 0.000 0.432 150 R N -0.454 120.035 120.500 -0.018 0.000 2.081 150 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 150 R C 1.855 178.150 176.300 -0.009 0.000 1.131 150 R CA 1.554 57.649 56.100 -0.008 0.000 0.960 150 R CB -0.501 29.809 30.300 0.018 0.000 0.856 150 R HN 0.450 nan 8.270 nan 0.000 0.436 151 D N 0.313 120.713 120.400 -0.001 0.000 2.178 151 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 151 D C 1.719 178.019 176.300 -0.000 0.000 0.974 151 D CA 1.255 55.253 54.000 -0.002 0.000 0.841 151 D CB -0.137 40.664 40.800 0.003 0.000 0.953 151 D HN 0.237 nan 8.370 nan 0.000 0.478 152 A N 0.763 123.578 122.820 -0.007 0.000 1.930 152 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 152 A C 1.969 179.586 177.584 0.056 0.000 1.175 152 A CA 1.929 53.991 52.037 0.041 0.000 0.627 152 A CB -0.558 18.414 19.000 -0.047 0.000 0.815 152 A HN 0.204 nan 8.150 nan 0.000 0.443 153 D N -0.546 119.848 120.400 -0.009 0.000 2.117 153 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 153 D C 1.625 177.940 176.300 0.024 0.000 0.982 153 D CA 1.524 55.523 54.000 -0.001 0.000 0.828 153 D CB -0.165 40.618 40.800 -0.027 0.000 0.967 153 D HN 0.387 nan 8.370 nan 0.000 0.464 154 D N -0.808 119.598 120.400 0.011 0.000 2.097 154 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 154 D C 2.079 178.383 176.300 0.008 0.000 0.989 154 D CA 0.999 55.003 54.000 0.007 0.000 0.827 154 D CB -0.269 40.529 40.800 -0.005 0.000 0.966 154 D HN 0.303 nan 8.370 nan 0.000 0.456 155 L N 0.426 121.652 121.223 0.004 0.000 2.083 155 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 155 L C 2.194 179.070 176.870 0.010 0.000 1.083 155 L CA 1.782 56.597 54.840 -0.041 0.000 0.752 155 L CB -0.759 41.238 42.059 -0.103 0.000 0.899 155 L HN 0.127 nan 8.230 nan 0.000 0.433 156 Q N -0.359 119.530 119.800 0.148 0.000 2.124 156 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 156 Q C 2.215 178.296 176.000 0.134 0.000 0.977 156 Q CA 1.834 57.780 55.803 0.238 0.000 0.850 156 Q CB -0.023 28.855 28.738 0.233 0.000 0.901 156 Q HN 0.586 nan 8.270 nan 0.000 0.429 157 K N -0.243 120.203 120.400 0.077 0.000 2.097 157 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 157 K C 2.160 178.789 176.600 0.049 0.000 1.050 157 K CA 1.107 57.429 56.287 0.057 0.000 0.938 157 K CB 0.064 32.585 32.500 0.035 0.000 0.718 157 K HN 0.182 nan 8.250 nan 0.000 0.442 158 R N 0.549 121.062 120.500 0.021 0.000 2.092 158 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 158 R C 2.303 178.609 176.300 0.009 0.000 1.119 158 R CA 0.935 57.033 56.100 -0.002 0.000 0.970 158 R CB -0.344 29.919 30.300 -0.063 0.000 0.864 158 R HN 0.129 nan 8.270 nan 0.000 0.440 159 L N 0.408 121.638 121.223 0.011 0.000 2.093 159 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 159 L C 2.554 179.523 176.870 0.165 0.000 1.085 159 L CA 1.084 55.959 54.840 0.058 0.000 0.755 159 L CB -0.402 41.731 42.059 0.124 0.000 0.904 159 L HN 0.240 nan 8.230 nan 0.000 0.435 160 A N -0.892 122.021 122.820 0.155 0.000 2.066 160 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 160 A C 2.268 179.922 177.584 0.117 0.000 1.157 160 A CA 1.010 53.135 52.037 0.146 0.000 0.670 160 A CB -0.489 18.584 19.000 0.120 0.000 0.804 160 A HN 0.204 nan 8.150 nan 0.000 0.453 161 V N -1.245 118.738 119.914 0.114 0.000 2.427 161 V HA -0.143 3.976 4.120 -0.001 0.000 0.248 161 V C 1.597 177.775 176.094 0.139 0.000 1.051 161 V CA 0.984 63.347 62.300 0.105 0.000 1.048 161 V CB -0.859 31.027 31.823 0.104 0.000 0.666 161 V HN 0.580 nan 8.190 nan 0.000 0.456 162 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 162 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 162 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 162 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758