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 1u90_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GQEDYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRADQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRAR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.586 174.600 -0.023 0.000 1.055 11 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 11 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 12 L N 3.175 124.381 121.223 -0.028 0.000 2.397 12 L HA 0.537 4.913 4.340 0.061 0.000 0.271 12 L C 0.947 177.774 176.870 -0.072 0.000 1.148 12 L CA -0.446 54.369 54.840 -0.042 0.000 0.825 12 L CB 0.693 42.731 42.059 -0.035 0.000 1.117 12 L HN 0.811 nan 8.230 nan 0.000 0.456 13 A N 4.211 126.968 122.820 -0.105 0.000 2.440 13 A HA 0.406 4.763 4.320 0.061 0.000 0.251 13 A C -0.556 176.840 177.584 -0.315 0.000 1.089 13 A CA -0.238 51.683 52.037 -0.194 0.000 0.779 13 A CB 0.391 19.265 19.000 -0.211 0.000 1.022 13 A HN 0.651 nan 8.150 nan 0.000 0.492 14 L N 3.294 124.332 121.223 -0.309 0.000 2.307 14 L HA 0.538 4.915 4.340 0.061 0.000 0.284 14 L C -0.904 175.784 176.870 -0.304 0.000 1.023 14 L CA -0.385 54.305 54.840 -0.250 0.000 0.810 14 L CB 1.042 43.044 42.059 -0.094 0.000 1.231 14 L HN 0.752 nan 8.230 nan 0.000 0.423 15 H N 4.347 123.433 119.070 0.026 0.000 2.505 15 H HA 0.400 4.976 4.556 0.033 0.000 0.338 15 H C -0.946 174.386 175.328 0.008 0.000 1.057 15 H CA -0.756 55.304 56.048 0.019 0.000 1.202 15 H CB 1.612 31.392 29.762 0.030 0.000 1.466 15 H HN 0.491 nan 8.280 nan 0.000 0.499 16 K N 2.850 123.319 120.400 0.114 0.000 2.281 16 K HA 0.411 4.767 4.320 0.061 0.000 0.272 16 K C -0.543 176.021 176.600 -0.061 0.000 1.048 16 K CA -0.556 55.745 56.287 0.023 0.000 0.898 16 K CB 1.705 34.209 32.500 0.008 0.000 1.128 16 K HN 0.160 nan 8.250 nan 0.000 0.460 17 V N 4.937 124.814 119.914 -0.062 0.000 2.513 17 V HA 0.401 4.558 4.120 0.061 0.000 0.299 17 V C -0.160 175.822 176.094 -0.186 0.000 1.035 17 V CA -0.908 61.309 62.300 -0.139 0.000 0.889 17 V CB 1.612 33.425 31.823 -0.018 0.000 0.988 17 V HN 0.608 nan 8.190 nan 0.000 0.440 18 I N 5.292 125.642 120.570 -0.366 0.000 2.406 18 I HA 0.454 4.661 4.170 0.061 0.000 0.290 18 I C -0.283 175.726 176.117 -0.181 0.000 0.999 18 I CA -0.656 60.471 61.300 -0.288 0.000 1.124 18 I CB 1.887 39.604 38.000 -0.472 0.000 1.289 18 I HN 0.426 nan 8.210 nan 0.000 0.441 19 M N 7.193 126.746 119.600 -0.078 0.000 2.144 19 M HA 0.461 4.977 4.480 0.061 0.000 0.356 19 M C -0.089 176.176 176.300 -0.060 0.000 1.217 19 M CA -0.618 54.631 55.300 -0.085 0.000 1.087 19 M CB 1.217 33.787 32.600 -0.049 0.000 1.609 19 M HN 0.430 nan 8.290 nan 0.000 0.467 20 V N 0.281 120.105 119.914 -0.150 0.000 3.040 20 V HA 1.140 5.297 4.120 0.061 0.000 0.312 20 V C -0.143 175.597 176.094 -0.591 0.000 1.115 20 V CA -0.428 61.708 62.300 -0.273 0.000 0.998 20 V CB 1.800 33.516 31.823 -0.178 0.000 1.042 20 V HN 1.094 nan 8.190 nan 0.000 0.433 21 G N 1.144 109.222 108.800 -1.203 0.000 2.353 21 G HA2 0.510 4.507 3.960 0.061 0.000 0.308 21 G HA3 0.510 4.507 3.960 0.061 0.000 0.308 21 G C -0.565 174.030 174.900 -0.509 0.000 1.418 21 G CA -0.189 44.284 45.100 -1.045 0.000 0.966 21 G HN 1.914 nan 8.290 nan 0.000 0.638 22 S N -0.685 115.024 115.700 0.015 0.000 2.626 22 S HA 0.664 5.171 4.470 0.061 0.000 0.257 22 S C 1.134 175.822 174.600 0.147 0.000 1.288 22 S CA 0.236 58.590 58.200 0.256 0.000 0.980 22 S CB 0.854 64.239 63.200 0.308 0.000 0.975 22 S HN 2.113 nan 8.310 nan 0.000 0.577 23 G N -1.172 107.723 108.800 0.159 0.000 2.398 23 G HA2 0.451 4.448 3.960 0.061 0.000 0.246 23 G HA3 0.451 4.448 3.960 0.061 0.000 0.246 23 G C 1.062 176.024 174.900 0.104 0.000 1.289 23 G CA -0.238 44.934 45.100 0.120 0.000 0.869 23 G HN 2.014 nan 8.290 nan 0.000 0.543 24 G N -0.110 108.744 108.800 0.090 0.000 2.168 24 G HA2 -0.206 3.791 3.960 0.061 0.000 0.257 24 G HA3 -0.206 3.791 3.960 0.061 0.000 0.257 24 G C 1.098 176.047 174.900 0.081 0.000 0.997 24 G CA 1.042 46.192 45.100 0.084 0.000 0.708 24 G HN 1.906 nan 8.290 nan 0.000 0.520 25 V N -3.323 116.634 119.914 0.072 0.000 3.235 25 V HA 0.585 4.742 4.120 0.061 0.000 0.259 25 V C 1.844 177.953 176.094 0.025 0.000 1.133 25 V CA 1.432 63.766 62.300 0.057 0.000 1.128 25 V CB 0.082 31.943 31.823 0.062 0.000 0.757 25 V HN 2.190 nan 8.190 nan 0.000 0.469 26 G N 0.280 109.100 108.800 0.034 0.000 2.147 26 G HA2 -0.172 3.825 3.960 0.061 0.000 0.128 26 G HA3 -0.172 3.825 3.960 0.061 0.000 0.128 26 G C 0.501 175.402 174.900 0.002 0.000 1.026 26 G CA 0.220 45.340 45.100 0.034 0.000 0.693 26 G HN 0.434 nan 8.290 nan 0.000 0.499 27 K N 0.416 120.812 120.400 -0.006 0.000 2.026 27 K HA -0.027 4.330 4.320 0.061 0.000 0.208 27 K C 2.568 179.146 176.600 -0.036 0.000 1.048 27 K CA 1.730 58.001 56.287 -0.028 0.000 0.929 27 K CB -0.189 32.298 32.500 -0.021 0.000 0.713 27 K HN 0.301 nan 8.250 nan 0.000 0.439 28 S N 0.865 116.546 115.700 -0.032 0.000 2.371 28 S HA -0.086 4.421 4.470 0.061 0.000 0.224 28 S C 2.147 176.630 174.600 -0.195 0.000 1.029 28 S CA 1.057 59.169 58.200 -0.147 0.000 0.978 28 S CB -0.164 62.982 63.200 -0.090 0.000 0.833 28 S HN 0.415 nan 8.310 nan 0.000 0.466 29 A N 1.483 124.261 122.820 -0.071 0.000 1.933 29 A HA -0.017 4.340 4.320 0.061 0.000 0.218 29 A C 2.106 179.704 177.584 0.023 0.000 1.175 29 A CA 1.149 53.183 52.037 -0.006 0.000 0.628 29 A CB -0.703 18.383 19.000 0.144 0.000 0.814 29 A HN 0.444 nan 8.150 nan 0.000 0.444 30 L N -0.962 120.273 121.223 0.020 0.000 2.056 30 L HA -0.138 4.239 4.340 0.061 0.000 0.207 30 L C 2.813 179.728 176.870 0.075 0.000 1.078 30 L CA 1.696 56.578 54.840 0.069 0.000 0.749 30 L CB -0.800 41.287 42.059 0.047 0.000 0.901 30 L HN 0.346 nan 8.230 nan 0.000 0.433 31 T N 0.335 114.864 114.554 -0.041 0.000 2.708 31 T HA -0.168 4.218 4.350 0.061 0.000 0.266 31 T C 1.926 176.370 174.700 -0.427 0.000 1.037 31 T CA 1.307 63.269 62.100 -0.231 0.000 1.146 31 T CB -0.234 68.414 68.868 -0.367 0.000 0.865 31 T HN 0.193 nan 8.240 nan 0.000 0.435 32 L N 0.545 121.523 121.223 -0.409 0.000 2.156 32 L HA -0.047 4.330 4.340 0.061 0.000 0.208 32 L C 3.033 179.769 176.870 -0.222 0.000 1.095 32 L CA 0.877 55.483 54.840 -0.391 0.000 0.770 32 L CB -0.506 41.381 42.059 -0.287 0.000 0.914 32 L HN 0.168 nan 8.230 nan 0.000 0.439 33 Q N -0.317 119.425 119.800 -0.097 0.000 2.050 33 Q HA -0.211 4.166 4.340 0.061 0.000 0.202 33 Q C 2.190 178.130 176.000 -0.100 0.000 0.980 33 Q CA 1.802 57.589 55.803 -0.026 0.000 0.840 33 Q CB -0.329 28.441 28.738 0.053 0.000 0.898 33 Q HN 0.404 nan 8.270 nan 0.000 0.424 34 F N 0.543 120.319 119.950 -0.290 0.000 2.134 34 F HA -0.206 4.357 4.527 0.060 0.000 0.299 34 F C 2.095 177.620 175.800 -0.459 0.000 1.097 34 F CA 1.152 58.897 58.000 -0.424 0.000 1.264 34 F CB -0.074 38.446 39.000 -0.799 0.000 1.001 34 F HN 0.021 nan 8.300 nan 0.000 0.479 35 M N -0.868 118.370 119.600 -0.603 0.000 2.081 35 M HA -0.166 4.351 4.480 0.061 0.000 0.261 35 M C 1.702 177.581 176.300 -0.701 0.000 1.075 35 M CA 1.880 56.681 55.300 -0.832 0.000 1.133 35 M CB -1.450 30.421 32.600 -1.214 0.000 1.330 35 M HN 0.254 nan 8.290 nan 0.000 0.414 36 Y N -0.989 119.189 120.300 -0.204 0.000 2.531 36 Y HA 0.137 4.725 4.550 0.063 0.000 0.249 36 Y C 0.202 176.032 175.900 -0.117 0.000 1.168 36 Y CA -0.633 57.384 58.100 -0.139 0.000 1.226 36 Y CB 0.324 38.727 38.460 -0.094 0.000 1.177 36 Y HN 0.295 nan 8.280 nan 0.000 0.527 37 D N 2.360 122.731 120.400 -0.048 0.000 2.723 37 D HA -0.213 4.464 4.640 0.061 0.000 0.236 37 D C -0.447 175.868 176.300 0.025 0.000 1.138 37 D CA 1.470 55.449 54.000 -0.034 0.000 0.676 37 D CB -0.826 39.947 40.800 -0.044 0.000 1.069 37 D HN 0.758 nan 8.370 nan 0.000 0.430 38 E N -0.876 119.357 120.200 0.055 0.000 2.343 38 E HA 0.448 4.835 4.350 0.061 0.000 0.278 38 E C -1.071 175.613 176.600 0.140 0.000 0.910 38 E CA -1.144 55.309 56.400 0.090 0.000 0.757 38 E CB 0.814 30.559 29.700 0.075 0.000 1.218 38 E HN 0.000 nan 8.360 nan 0.000 0.435 39 F N 3.627 123.573 119.950 -0.007 0.000 2.413 39 F HA 0.371 4.934 4.527 0.060 0.000 0.359 39 F C -1.081 174.724 175.800 0.009 0.000 1.122 39 F CA -0.898 57.097 58.000 -0.008 0.000 1.160 39 F CB 0.865 39.861 39.000 -0.007 0.000 1.146 39 F HN 0.347 nan 8.300 nan 0.000 0.514 40 V N 6.742 126.437 119.914 -0.365 0.000 2.333 40 V HA 0.239 4.396 4.120 0.061 0.000 0.274 40 V C 0.111 175.872 176.094 -0.555 0.000 1.028 40 V CA -0.823 61.276 62.300 -0.335 0.000 0.851 40 V CB 0.745 32.501 31.823 -0.111 0.000 1.000 40 V HN 0.641 nan 8.190 nan 0.000 0.456 41 E N 3.125 123.000 120.200 -0.542 0.000 2.349 41 E HA 0.171 4.558 4.350 0.061 0.000 0.265 41 E C -0.201 176.307 176.600 -0.154 0.000 1.064 41 E CA -0.375 55.769 56.400 -0.428 0.000 0.886 41 E CB 0.472 29.997 29.700 -0.291 0.000 1.036 41 E HN 0.693 nan 8.360 nan 0.000 0.413 42 D N 1.480 121.830 120.400 -0.085 0.000 2.697 42 D HA -0.263 4.414 4.640 0.061 0.000 0.235 42 D C -0.709 175.598 176.300 0.012 0.000 1.167 42 D CA 0.950 54.939 54.000 -0.019 0.000 0.656 42 D CB -1.348 39.436 40.800 -0.025 0.000 1.025 42 D HN 0.399 nan 8.370 nan 0.000 0.419 43 Y N 1.139 121.396 120.300 -0.072 0.000 2.442 43 Y HA 0.167 4.754 4.550 0.062 0.000 0.330 43 Y C 0.866 176.760 175.900 -0.010 0.000 1.129 43 Y CA -0.635 57.442 58.100 -0.039 0.000 1.365 43 Y CB 0.700 39.139 38.460 -0.035 0.000 1.233 43 Y HN -0.060 nan 8.280 nan 0.000 0.529 44 E N 8.418 128.248 120.200 -0.617 0.000 2.924 44 E HA -0.075 4.312 4.350 0.061 0.000 0.236 44 E C -2.114 174.363 176.600 -0.205 0.000 1.028 44 E CA -0.772 55.392 56.400 -0.394 0.000 0.952 44 E CB 0.529 29.974 29.700 -0.426 0.000 0.918 44 E HN 0.499 nan 8.360 nan 0.000 0.536 45 P HA -0.164 nan 4.420 nan 0.000 0.218 45 P C 0.687 178.014 177.300 0.046 0.000 1.146 45 P CA 1.751 64.875 63.100 0.041 0.000 0.813 45 P CB 0.147 31.868 31.700 0.036 0.000 0.778 46 T N -5.202 109.356 114.554 0.006 0.000 3.107 46 T HA 0.117 4.504 4.350 0.061 0.000 0.249 46 T C 0.576 175.290 174.700 0.023 0.000 1.096 46 T CA -0.256 61.854 62.100 0.018 0.000 1.012 46 T CB -0.278 68.589 68.868 -0.002 0.000 0.977 46 T HN -0.018 nan 8.240 nan 0.000 0.527 47 K N 1.593 122.012 120.400 0.031 0.000 2.211 47 K HA 0.645 5.001 4.320 0.061 0.000 0.275 47 K C -0.856 175.832 176.600 0.146 0.000 1.024 47 K CA -0.600 55.727 56.287 0.066 0.000 0.887 47 K CB 0.941 33.456 32.500 0.025 0.000 1.084 47 K HN 0.284 nan 8.250 nan 0.000 0.463 48 A N 3.861 126.738 122.820 0.095 0.000 2.330 48 A HA 0.513 4.869 4.320 0.061 0.000 0.327 48 A C -1.130 176.479 177.584 0.041 0.000 1.155 48 A CA -0.494 51.587 52.037 0.075 0.000 0.803 48 A CB 1.176 20.193 19.000 0.029 0.000 1.208 48 A HN 0.818 nan 8.150 nan 0.000 0.477 49 D N -0.112 120.312 120.400 0.041 0.000 2.653 49 D HA 0.546 5.223 4.640 0.061 0.000 0.258 49 D C -0.788 175.443 176.300 -0.115 0.000 1.252 49 D CA 0.161 54.119 54.000 -0.070 0.000 0.777 49 D CB 2.032 42.774 40.800 -0.096 0.000 1.339 49 D HN 0.660 nan 8.370 nan 0.000 0.422 50 S N 0.307 115.837 115.700 -0.284 0.000 2.537 50 S HA 0.838 5.344 4.470 0.061 0.000 0.301 50 S C -1.182 173.168 174.600 -0.417 0.000 1.092 50 S CA -0.544 57.544 58.200 -0.187 0.000 1.048 50 S CB 1.274 64.404 63.200 -0.116 0.000 1.053 50 S HN 0.367 nan 8.310 nan 0.000 0.501 51 Y N -0.013 120.263 120.300 -0.041 0.000 2.524 51 Y HA 0.739 5.323 4.550 0.057 0.000 0.347 51 Y C 0.222 176.096 175.900 -0.043 0.000 1.005 51 Y CA -0.935 57.138 58.100 -0.046 0.000 1.025 51 Y CB 2.077 40.467 38.460 -0.116 0.000 1.275 51 Y HN 0.873 nan 8.280 nan 0.000 0.460 52 R N 2.558 123.123 120.500 0.109 0.000 2.668 52 R HA 0.697 5.074 4.340 0.061 0.000 0.272 52 R C -1.870 174.458 176.300 0.046 0.000 1.019 52 R CA -0.826 55.312 56.100 0.062 0.000 0.894 52 R CB 2.277 32.599 30.300 0.037 0.000 1.228 52 R HN 0.921 nan 8.270 nan 0.000 0.460 53 K N 1.799 122.218 120.400 0.033 0.000 2.658 53 K HA 0.262 4.618 4.320 0.061 0.000 0.293 53 K C -1.857 174.756 176.600 0.021 0.000 1.026 53 K CA -1.154 55.142 56.287 0.015 0.000 0.871 53 K CB 1.446 33.932 32.500 -0.023 0.000 1.524 53 K HN 0.369 nan 8.250 nan 0.000 0.400 54 K N 1.865 122.271 120.400 0.011 0.000 2.205 54 K HA 0.404 4.761 4.320 0.061 0.000 0.279 54 K C -0.580 176.035 176.600 0.025 0.000 1.027 54 K CA -0.472 55.826 56.287 0.019 0.000 0.932 54 K CB 1.215 33.719 32.500 0.007 0.000 1.032 54 K HN 0.564 nan 8.250 nan 0.000 0.466 55 V N -0.014 119.936 119.914 0.061 0.000 3.130 55 V HA 0.549 4.705 4.120 0.061 0.000 0.310 55 V C -0.951 175.174 176.094 0.052 0.000 1.158 55 V CA -1.096 61.261 62.300 0.095 0.000 1.029 55 V CB 1.861 33.839 31.823 0.259 0.000 1.057 55 V HN 0.394 nan 8.190 nan 0.000 0.436 56 V N 2.877 122.802 119.914 0.018 0.000 2.347 56 V HA 0.533 4.690 4.120 0.061 0.000 0.280 56 V C -0.464 175.501 176.094 -0.215 0.000 1.021 56 V CA -0.250 62.014 62.300 -0.060 0.000 0.847 56 V CB 1.095 32.893 31.823 -0.042 0.000 0.990 56 V HN 0.796 nan 8.190 nan 0.000 0.444 57 L N 5.113 126.214 121.223 -0.204 0.000 2.294 57 L HA 0.603 4.980 4.340 0.061 0.000 0.283 57 L C 0.122 176.879 176.870 -0.188 0.000 1.015 57 L CA 0.257 54.905 54.840 -0.321 0.000 0.831 57 L CB 0.763 42.699 42.059 -0.206 0.000 1.217 57 L HN 0.727 nan 8.230 nan 0.000 0.420 58 D N 4.794 125.074 120.400 -0.200 0.000 2.697 58 D HA -0.219 4.458 4.640 0.061 0.000 0.235 58 D C 1.144 177.402 176.300 -0.070 0.000 1.167 58 D CA 1.310 55.245 54.000 -0.108 0.000 0.656 58 D CB -1.004 39.748 40.800 -0.079 0.000 1.025 58 D HN 1.187 nan 8.370 nan 0.000 0.419 59 G N 0.047 108.805 108.800 -0.070 0.000 2.267 59 G HA2 -0.372 3.625 3.960 0.061 0.000 0.257 59 G HA3 -0.372 3.625 3.960 0.061 0.000 0.257 59 G C 0.175 175.053 174.900 -0.036 0.000 0.998 59 G CA 0.667 45.741 45.100 -0.043 0.000 0.620 59 G HN 0.632 nan 8.290 nan 0.000 0.529 60 E N 0.987 121.162 120.200 -0.041 0.000 2.191 60 E HA 0.498 4.885 4.350 0.061 0.000 0.278 60 E C -0.342 176.244 176.600 -0.024 0.000 0.972 60 E CA -0.577 55.808 56.400 -0.024 0.000 0.804 60 E CB 0.650 30.343 29.700 -0.011 0.000 1.110 60 E HN 0.417 nan 8.360 nan 0.000 0.394 61 E N 2.695 122.886 120.200 -0.015 0.000 2.223 61 E HA 0.220 4.607 4.350 0.061 0.000 0.282 61 E C -0.512 176.085 176.600 -0.006 0.000 1.046 61 E CA -0.403 55.992 56.400 -0.009 0.000 0.857 61 E CB 1.284 30.979 29.700 -0.008 0.000 1.055 61 E HN 0.359 nan 8.360 nan 0.000 0.409 62 V N 0.379 120.297 119.914 0.007 0.000 3.160 62 V HA 0.496 4.653 4.120 0.061 0.000 0.310 62 V C -0.916 175.188 176.094 0.016 0.000 1.181 62 V CA -1.074 61.225 62.300 -0.001 0.000 1.047 62 V CB 2.077 33.923 31.823 0.039 0.000 1.068 62 V HN 0.547 nan 8.190 nan 0.000 0.441 63 Q N 1.352 121.141 119.800 -0.019 0.000 2.312 63 Q HA 0.685 5.061 4.340 0.061 0.000 0.263 63 Q C -1.044 174.980 176.000 0.039 0.000 0.995 63 Q CA -0.494 55.315 55.803 0.010 0.000 0.853 63 Q CB 2.820 31.549 28.738 -0.015 0.000 1.300 63 Q HN 0.849 nan 8.270 nan 0.000 0.448 64 I N 1.544 122.172 120.570 0.096 0.000 2.474 64 I HA 0.370 4.577 4.170 0.061 0.000 0.294 64 I C -1.363 174.808 176.117 0.089 0.000 1.005 64 I CA -0.509 60.870 61.300 0.131 0.000 1.113 64 I CB 1.313 39.432 38.000 0.200 0.000 1.289 64 I HN 0.587 nan 8.210 nan 0.000 0.436 65 D N 8.580 129.026 120.400 0.077 0.000 2.408 65 D HA 0.427 5.103 4.640 0.061 0.000 0.243 65 D C -1.022 175.309 176.300 0.053 0.000 1.075 65 D CA -0.297 53.737 54.000 0.057 0.000 0.832 65 D CB 1.600 42.422 40.800 0.037 0.000 1.162 65 D HN 0.421 nan 8.370 nan 0.000 0.515 66 I N 3.826 124.438 120.570 0.070 0.000 2.406 66 I HA 0.223 4.429 4.170 0.061 0.000 0.290 66 I C -0.446 175.729 176.117 0.096 0.000 0.999 66 I CA -1.094 60.248 61.300 0.070 0.000 1.124 66 I CB 2.049 40.076 38.000 0.045 0.000 1.289 66 I HN 0.200 nan 8.210 nan 0.000 0.441 67 L N 6.417 127.657 121.223 0.028 0.000 2.262 67 L HA 0.437 4.814 4.340 0.061 0.000 0.288 67 L C -0.574 176.309 176.870 0.023 0.000 1.035 67 L CA 0.010 54.846 54.840 -0.005 0.000 0.820 67 L CB 0.922 42.928 42.059 -0.090 0.000 1.204 67 L HN 0.443 nan 8.230 nan 0.000 0.424 68 D N 3.325 123.775 120.400 0.083 0.000 2.380 68 D HA 0.293 4.970 4.640 0.061 0.000 0.230 68 D C 0.003 176.345 176.300 0.071 0.000 1.154 68 D CA -0.045 54.005 54.000 0.083 0.000 0.859 68 D CB 0.827 41.707 40.800 0.134 0.000 1.045 68 D HN 0.704 nan 8.370 nan 0.000 0.495 69 T N 0.641 115.239 114.554 0.073 0.000 2.847 69 T HA 0.786 5.172 4.350 0.061 0.000 0.279 69 T C -0.056 174.717 174.700 0.122 0.000 0.984 69 T CA -0.819 61.344 62.100 0.105 0.000 0.988 69 T CB 1.636 70.625 68.868 0.201 0.000 1.040 69 T HN 0.410 nan 8.240 nan 0.000 0.528 70 A N 0.010 122.912 122.820 0.137 0.000 2.520 70 A HA 0.751 5.108 4.320 0.061 0.000 0.298 70 A C 1.115 178.786 177.584 0.144 0.000 1.051 70 A CA -0.437 51.680 52.037 0.132 0.000 0.690 70 A CB 1.077 20.143 19.000 0.109 0.000 1.281 70 A HN 1.132 nan 8.150 nan 0.000 0.402 71 G N 0.150 109.041 108.800 0.151 0.000 2.450 71 G HA2 -0.253 3.744 3.960 0.061 0.000 0.220 71 G HA3 -0.253 3.744 3.960 0.061 0.000 0.220 71 G C 1.288 176.248 174.900 0.101 0.000 1.130 71 G CA 1.449 46.639 45.100 0.149 0.000 0.760 71 G HN 0.987 nan 8.290 nan 0.000 0.557 72 Q N 0.490 120.334 119.800 0.073 0.000 2.133 72 Q HA -0.192 4.184 4.340 0.061 0.000 0.208 72 Q C 1.435 177.437 176.000 0.004 0.000 0.991 72 Q CA 1.591 57.415 55.803 0.036 0.000 0.867 72 Q CB -0.248 28.500 28.738 0.016 0.000 0.911 72 Q HN 0.557 nan 8.270 nan 0.000 0.417 73 E N 1.340 121.548 120.200 0.013 0.000 1.775 73 E HA -0.057 4.330 4.350 0.061 0.000 0.266 73 E C -0.635 175.986 176.600 0.035 0.000 1.191 73 E CA 0.151 56.536 56.400 -0.024 0.000 1.048 73 E CB 0.085 29.817 29.700 0.054 0.000 1.081 73 E HN 0.455 nan 8.360 nan 0.000 0.434 74 D N 3.056 123.491 120.400 0.058 0.000 2.368 74 D HA -0.079 4.598 4.640 0.061 0.000 0.218 74 D C -0.498 175.955 176.300 0.254 0.000 1.112 74 D CA -0.402 53.679 54.000 0.135 0.000 0.834 74 D CB -0.119 40.757 40.800 0.127 0.000 0.953 74 D HN 0.213 nan 8.370 nan 0.000 0.505 75 Y N 1.680 121.969 120.300 -0.017 0.000 2.537 75 Y HA 0.379 4.965 4.550 0.060 0.000 0.339 75 Y C 1.854 177.710 175.900 -0.072 0.000 1.066 75 Y CA -1.203 56.874 58.100 -0.038 0.000 1.357 75 Y CB 0.717 39.155 38.460 -0.036 0.000 1.175 75 Y HN 0.031 nan 8.280 nan 0.000 0.525 76 A N 4.224 127.073 122.820 0.048 0.000 1.884 76 A HA -0.271 4.086 4.320 0.061 0.000 0.219 76 A C 2.370 179.919 177.584 -0.059 0.000 1.197 76 A CA 2.382 54.402 52.037 -0.028 0.000 0.637 76 A CB -0.995 17.980 19.000 -0.043 0.000 0.827 76 A HN 0.841 nan 8.150 nan 0.000 0.450 77 A N -0.354 122.439 122.820 -0.045 0.000 1.908 77 A HA -0.123 4.234 4.320 0.061 0.000 0.218 77 A C 2.146 179.655 177.584 -0.126 0.000 1.181 77 A CA 1.707 53.703 52.037 -0.067 0.000 0.627 77 A CB -0.644 18.327 19.000 -0.047 0.000 0.818 77 A HN 0.561 nan 8.150 nan 0.000 0.445 78 I N -1.203 119.286 120.570 -0.135 0.000 2.286 78 I HA -0.204 4.003 4.170 0.061 0.000 0.245 78 I C 2.701 178.517 176.117 -0.500 0.000 1.104 78 I CA 1.489 62.590 61.300 -0.332 0.000 1.397 78 I CB -0.401 37.468 38.000 -0.218 0.000 1.072 78 I HN 0.384 nan 8.210 nan 0.000 0.417 79 R N 1.350 121.693 120.500 -0.261 0.000 2.073 79 R HA -0.208 4.169 4.340 0.061 0.000 0.234 79 R C 1.718 177.784 176.300 -0.390 0.000 1.134 79 R CA 2.275 58.205 56.100 -0.284 0.000 0.952 79 R CB -0.301 29.836 30.300 -0.272 0.000 0.850 79 R HN 0.244 nan 8.270 nan 0.000 0.433 80 D N 0.429 120.673 120.400 -0.260 0.000 2.178 80 D HA -0.118 4.558 4.640 0.061 0.000 0.201 80 D C 1.556 177.848 176.300 -0.013 0.000 0.980 80 D CA 0.908 54.834 54.000 -0.123 0.000 0.842 80 D CB -0.293 40.470 40.800 -0.062 0.000 0.948 80 D HN 0.277 nan 8.370 nan 0.000 0.472 81 N N -0.310 118.330 118.700 -0.100 0.000 2.142 81 N HA -0.138 4.639 4.740 0.061 0.000 0.186 81 N C 1.654 177.222 175.510 0.096 0.000 1.023 81 N CA 0.704 53.725 53.050 -0.049 0.000 0.852 81 N CB -0.351 38.036 38.487 -0.166 0.000 0.998 81 N HN 0.268 nan 8.380 nan 0.000 0.424 82 Y N 0.634 120.997 120.300 0.106 0.000 2.181 82 Y HA -0.042 4.539 4.550 0.051 0.000 0.288 82 Y C 2.306 178.436 175.900 0.384 0.000 1.146 82 Y CA 0.533 58.748 58.100 0.192 0.000 1.164 82 Y CB -1.078 37.491 38.460 0.182 0.000 0.982 82 Y HN 0.075 nan 8.280 nan 0.000 0.515 83 F N -0.559 119.589 119.950 0.329 0.000 2.186 83 F HA -0.194 4.366 4.527 0.055 0.000 0.299 83 F C 2.619 178.619 175.800 0.332 0.000 1.090 83 F CA 0.705 58.934 58.000 0.383 0.000 1.307 83 F CB -0.204 38.998 39.000 0.336 0.000 1.019 83 F HN -0.080 nan 8.300 nan 0.000 0.489 84 R N 0.689 121.435 120.500 0.409 0.000 2.148 84 R HA -0.136 4.241 4.340 0.061 0.000 0.227 84 R C 2.244 178.673 176.300 0.215 0.000 1.103 84 R CA 1.440 57.700 56.100 0.267 0.000 0.983 84 R CB -0.153 30.250 30.300 0.173 0.000 0.874 84 R HN 0.248 nan 8.270 nan 0.000 0.451 85 S N -1.068 114.760 115.700 0.215 0.000 2.496 85 S HA 0.078 4.584 4.470 0.061 0.000 0.224 85 S C 0.940 175.601 174.600 0.101 0.000 0.996 85 S CA 0.113 58.404 58.200 0.152 0.000 0.927 85 S CB 0.259 63.558 63.200 0.164 0.000 0.774 85 S HN 0.305 nan 8.310 nan 0.000 0.524 86 G N 0.504 109.352 108.800 0.079 0.000 2.467 86 G HA2 0.418 4.415 3.960 0.061 0.000 0.257 86 G HA3 0.418 4.415 3.960 0.061 0.000 0.257 86 G C 0.138 174.976 174.900 -0.104 0.000 1.227 86 G CA -0.516 44.495 45.100 -0.148 0.000 0.835 86 G HN 0.444 nan 8.290 nan 0.000 0.556 87 E N 0.584 120.705 120.200 -0.132 0.000 2.340 87 E HA 0.198 4.585 4.350 0.061 0.000 0.198 87 E C 1.162 177.749 176.600 -0.022 0.000 0.961 87 E CA 0.345 56.736 56.400 -0.015 0.000 0.905 87 E CB 0.816 30.532 29.700 0.027 0.000 0.884 87 E HN 0.545 nan 8.360 nan 0.000 0.491 88 G N 0.316 108.992 108.800 -0.207 0.000 2.690 88 G HA2 0.548 4.545 3.960 0.061 0.000 0.293 88 G HA3 0.548 4.545 3.960 0.061 0.000 0.293 88 G C -1.577 173.091 174.900 -0.388 0.000 1.399 88 G CA -0.655 44.387 45.100 -0.096 0.000 0.890 88 G HN -0.061 nan 8.290 nan 0.000 0.485 89 F N -0.097 119.769 119.950 -0.140 0.000 2.556 89 F HA 0.545 5.113 4.527 0.068 0.000 0.314 89 F C -0.003 175.543 175.800 -0.423 0.000 1.106 89 F CA -0.878 56.957 58.000 -0.274 0.000 0.911 89 F CB 2.474 41.280 39.000 -0.323 0.000 1.190 89 F HN 0.111 nan 8.300 nan 0.000 0.448 90 L N 3.287 124.356 121.223 -0.258 0.000 2.277 90 L HA 0.350 4.727 4.340 0.061 0.000 0.284 90 L C -0.698 175.960 176.870 -0.352 0.000 1.028 90 L CA -0.545 54.079 54.840 -0.360 0.000 0.835 90 L CB 1.268 43.076 42.059 -0.418 0.000 1.215 90 L HN 0.691 nan 8.230 nan 0.000 0.425 91 C N 5.813 124.836 119.300 -0.462 0.000 2.200 91 C HA 0.519 5.015 4.460 0.061 0.000 0.328 91 C C 0.394 175.334 174.990 -0.084 0.000 1.148 91 C CA -0.446 58.381 59.018 -0.318 0.000 1.624 91 C CB -0.364 27.139 27.740 -0.395 0.000 2.167 91 C HN 0.535 nan 8.230 nan 0.000 0.484 92 V N 7.513 127.365 119.914 -0.102 0.000 2.532 92 V HA 0.692 4.848 4.120 0.061 0.000 0.295 92 V C -0.050 176.117 176.094 0.121 0.000 1.041 92 V CA -0.317 61.961 62.300 -0.037 0.000 0.926 92 V CB 1.129 32.877 31.823 -0.126 0.000 0.992 92 V HN 0.797 nan 8.190 nan 0.000 0.457 93 F N 0.963 120.952 119.950 0.066 0.000 2.650 93 F HA 0.827 5.389 4.527 0.060 0.000 0.320 93 F C -0.310 175.555 175.800 0.110 0.000 1.091 93 F CA -1.099 56.973 58.000 0.120 0.000 0.962 93 F CB 1.854 40.994 39.000 0.233 0.000 1.363 93 F HN 0.363 nan 8.300 nan 0.000 0.482 94 S N 1.521 117.370 115.700 0.248 0.000 2.442 94 S HA 0.401 4.908 4.470 0.061 0.000 0.297 94 S C 0.976 175.715 174.600 0.232 0.000 1.131 94 S CA -0.741 57.513 58.200 0.089 0.000 1.092 94 S CB 0.480 63.749 63.200 0.115 0.000 0.998 94 S HN 0.846 nan 8.310 nan 0.000 0.478 95 I N 3.105 123.713 120.570 0.064 0.000 3.083 95 I HA 0.020 4.227 4.170 0.061 0.000 0.273 95 I C 1.598 177.796 176.117 0.135 0.000 1.297 95 I CA 1.396 62.803 61.300 0.178 0.000 1.452 95 I CB -0.795 37.248 38.000 0.071 0.000 1.078 95 I HN 0.683 nan 8.210 nan 0.000 0.484 96 T N -2.266 112.354 114.554 0.109 0.000 3.086 96 T HA 0.167 4.554 4.350 0.061 0.000 0.250 96 T C 0.542 175.304 174.700 0.104 0.000 1.074 96 T CA -0.209 61.942 62.100 0.085 0.000 0.988 96 T CB -0.120 68.784 68.868 0.060 0.000 0.988 96 T HN 0.583 nan 8.240 nan 0.000 0.530 97 E N 0.602 120.894 120.200 0.154 0.000 2.325 97 E HA 0.364 4.751 4.350 0.061 0.000 0.248 97 E C 0.676 177.390 176.600 0.190 0.000 0.912 97 E CA -0.507 55.985 56.400 0.154 0.000 0.782 97 E CB 1.211 31.005 29.700 0.155 0.000 1.264 97 E HN 0.062 nan 8.360 nan 0.000 0.417 98 M N 3.521 123.205 119.600 0.140 0.000 2.106 98 M HA -0.177 4.339 4.480 0.061 0.000 0.259 98 M C 1.072 177.478 176.300 0.176 0.000 1.068 98 M CA 2.106 57.492 55.300 0.145 0.000 1.100 98 M CB -0.066 32.590 32.600 0.092 0.000 1.351 98 M HN 0.516 nan 8.290 nan 0.000 0.404 99 E N -0.255 120.029 120.200 0.140 0.000 2.153 99 E HA -0.147 4.240 4.350 0.061 0.000 0.194 99 E C 2.103 178.795 176.600 0.154 0.000 0.988 99 E CA 1.679 58.154 56.400 0.125 0.000 0.811 99 E CB -0.525 29.238 29.700 0.104 0.000 0.746 99 E HN 0.780 nan 8.360 nan 0.000 0.466 100 S N -0.139 115.684 115.700 0.205 0.000 2.402 100 S HA -0.143 4.364 4.470 0.061 0.000 0.229 100 S C 1.927 176.680 174.600 0.256 0.000 1.021 100 S CA 0.572 58.926 58.200 0.257 0.000 0.974 100 S CB -0.424 62.957 63.200 0.301 0.000 0.800 100 S HN 0.321 nan 8.310 nan 0.000 0.484 101 F N 3.131 123.082 119.950 0.002 0.000 2.113 101 F HA 0.209 4.773 4.527 0.061 0.000 0.297 101 F C 2.530 178.233 175.800 -0.162 0.000 1.103 101 F CA 0.769 58.545 58.000 -0.373 0.000 1.248 101 F CB -1.083 37.586 39.000 -0.552 0.000 0.999 101 F HN 0.273 nan 8.300 nan 0.000 0.475 102 A N 0.765 123.497 122.820 -0.148 0.000 1.908 102 A HA -0.132 4.224 4.320 0.061 0.000 0.218 102 A C 2.410 179.934 177.584 -0.100 0.000 1.181 102 A CA 2.021 53.944 52.037 -0.190 0.000 0.627 102 A CB -1.678 17.309 19.000 -0.020 0.000 0.818 102 A HN 0.557 nan 8.150 nan 0.000 0.445 103 A N -0.187 122.652 122.820 0.032 0.000 2.070 103 A HA -0.090 4.267 4.320 0.061 0.000 0.220 103 A C 2.318 180.050 177.584 0.248 0.000 1.159 103 A CA 2.333 54.453 52.037 0.138 0.000 0.656 103 A CB -1.464 17.687 19.000 0.252 0.000 0.800 103 A HN 0.864 nan 8.150 nan 0.000 0.453 104 T N -1.922 112.755 114.554 0.205 0.000 2.822 104 T HA -0.073 4.313 4.350 0.061 0.000 0.270 104 T C 1.832 176.743 174.700 0.352 0.000 1.064 104 T CA 1.631 63.943 62.100 0.354 0.000 1.131 104 T CB -0.591 68.446 68.868 0.282 0.000 0.858 104 T HN 0.611 nan 8.240 nan 0.000 0.483 105 A N 2.315 125.274 122.820 0.232 0.000 1.933 105 A HA -0.105 4.251 4.320 0.061 0.000 0.218 105 A C 2.164 179.759 177.584 0.018 0.000 1.175 105 A CA 1.680 53.823 52.037 0.177 0.000 0.628 105 A CB -0.700 18.382 19.000 0.137 0.000 0.814 105 A HN 0.513 nan 8.150 nan 0.000 0.444 106 D N -0.462 119.932 120.400 -0.009 0.000 2.097 106 D HA -0.136 4.541 4.640 0.061 0.000 0.195 106 D C 1.592 177.774 176.300 -0.196 0.000 0.989 106 D CA 1.241 55.151 54.000 -0.151 0.000 0.827 106 D CB -0.564 40.072 40.800 -0.274 0.000 0.966 106 D HN 0.528 nan 8.370 nan 0.000 0.456 107 F N 0.692 120.665 119.950 0.038 0.000 2.186 107 F HA -0.078 4.484 4.527 0.059 0.000 0.299 107 F C 2.513 178.280 175.800 -0.055 0.000 1.090 107 F CA 0.578 58.606 58.000 0.047 0.000 1.307 107 F CB -0.231 38.813 39.000 0.073 0.000 1.019 107 F HN -0.155 nan 8.300 nan 0.000 0.489 108 R N 1.101 121.618 120.500 0.029 0.000 2.083 108 R HA -0.196 4.181 4.340 0.061 0.000 0.237 108 R C 2.211 178.349 176.300 -0.271 0.000 1.137 108 R CA 1.844 57.786 56.100 -0.264 0.000 0.951 108 R CB -0.805 29.004 30.300 -0.818 0.000 0.851 108 R HN 0.256 nan 8.270 nan 0.000 0.434 109 E N 0.633 120.714 120.200 -0.198 0.000 2.077 109 E HA -0.245 4.141 4.350 0.061 0.000 0.193 109 E C 1.767 178.315 176.600 -0.087 0.000 0.989 109 E CA 1.821 58.130 56.400 -0.150 0.000 0.800 109 E CB -0.071 29.563 29.700 -0.111 0.000 0.746 109 E HN 0.627 nan 8.360 nan 0.000 0.452 110 Q N -0.011 119.772 119.800 -0.028 0.000 2.124 110 Q HA -0.090 4.287 4.340 0.061 0.000 0.202 110 Q C 2.489 178.556 176.000 0.112 0.000 0.977 110 Q CA 1.448 57.298 55.803 0.080 0.000 0.850 110 Q CB -0.079 28.782 28.738 0.205 0.000 0.901 110 Q HN 0.372 nan 8.270 nan 0.000 0.429 111 I N 0.500 121.048 120.570 -0.036 0.000 2.252 111 I HA -0.263 3.944 4.170 0.061 0.000 0.245 111 I C 2.102 178.108 176.117 -0.185 0.000 1.102 111 I CA 1.024 62.173 61.300 -0.251 0.000 1.385 111 I CB -0.201 37.407 38.000 -0.654 0.000 1.064 111 I HN 0.205 nan 8.210 nan 0.000 0.414 112 L N 0.317 121.429 121.223 -0.184 0.000 2.141 112 L HA -0.178 4.199 4.340 0.061 0.000 0.209 112 L C 2.759 179.583 176.870 -0.076 0.000 1.094 112 L CA 1.099 55.848 54.840 -0.152 0.000 0.763 112 L CB -0.588 41.355 42.059 -0.194 0.000 0.908 112 L HN 0.265 nan 8.230 nan 0.000 0.437 113 R N 0.191 120.663 120.500 -0.047 0.000 2.073 113 R HA -0.137 4.240 4.340 0.061 0.000 0.234 113 R C 2.134 178.443 176.300 0.017 0.000 1.134 113 R CA 1.626 57.718 56.100 -0.014 0.000 0.952 113 R CB -0.140 30.158 30.300 -0.004 0.000 0.850 113 R HN 0.136 nan 8.270 nan 0.000 0.433 114 V N 1.139 121.086 119.914 0.056 0.000 2.407 114 V HA -0.125 4.031 4.120 0.061 0.000 0.245 114 V C 1.886 178.031 176.094 0.084 0.000 1.041 114 V CA 1.784 64.141 62.300 0.096 0.000 1.040 114 V CB -0.259 31.686 31.823 0.204 0.000 0.671 114 V HN 0.343 nan 8.190 nan 0.000 0.455 115 K N -0.587 119.848 120.400 0.057 0.000 2.361 115 K HA 0.132 4.488 4.320 0.061 0.000 0.194 115 K C 0.202 176.816 176.600 0.024 0.000 1.032 115 K CA -0.017 56.304 56.287 0.058 0.000 1.048 115 K CB 0.218 32.759 32.500 0.067 0.000 0.842 115 K HN 0.445 nan 8.250 nan 0.000 0.526 116 E N 2.233 122.431 120.200 -0.004 0.000 2.199 116 E HA -0.213 4.174 4.350 0.061 0.000 0.208 116 E C -0.616 175.974 176.600 -0.015 0.000 1.310 116 E CA 0.517 56.908 56.400 -0.014 0.000 0.709 116 E CB -1.008 28.692 29.700 -0.001 0.000 1.127 116 E HN 0.225 nan 8.360 nan 0.000 0.354 117 D N 0.208 120.589 120.400 -0.031 0.000 2.365 117 D HA 0.074 4.751 4.640 0.061 0.000 0.235 117 D C 0.266 176.532 176.300 -0.058 0.000 1.368 117 D CA -0.351 53.634 54.000 -0.024 0.000 1.001 117 D CB 0.799 41.605 40.800 0.009 0.000 1.364 117 D HN 0.097 nan 8.370 nan 0.000 0.577 118 E N 1.417 121.575 120.200 -0.070 0.000 2.516 118 E HA 0.003 4.390 4.350 0.061 0.000 0.199 118 E C 0.388 176.939 176.600 -0.083 0.000 1.069 118 E CA 0.235 56.569 56.400 -0.109 0.000 0.876 118 E CB 0.393 30.033 29.700 -0.101 0.000 0.843 118 E HN 0.325 nan 8.360 nan 0.000 0.530 119 N N 0.484 119.162 118.700 -0.037 0.000 2.187 119 N HA 0.010 4.787 4.740 0.061 0.000 0.212 119 N C 0.186 175.713 175.510 0.028 0.000 1.152 119 N CA -0.004 53.043 53.050 -0.005 0.000 0.872 119 N CB 1.179 39.670 38.487 0.007 0.000 1.025 119 N HN -0.029 nan 8.380 nan 0.000 0.514 120 V N 3.244 123.177 119.914 0.031 0.000 2.694 120 V HA 0.053 4.210 4.120 0.061 0.000 0.306 120 V C -2.081 174.111 176.094 0.164 0.000 1.054 120 V CA -0.986 61.375 62.300 0.101 0.000 1.161 120 V CB 0.494 32.382 31.823 0.108 0.000 0.916 120 V HN 0.044 nan 8.190 nan 0.000 0.490 121 P HA 0.113 nan 4.420 nan 0.000 0.258 121 P C -1.151 176.331 177.300 0.303 0.000 1.172 121 P CA 0.830 64.036 63.100 0.177 0.000 0.762 121 P CB -0.132 31.630 31.700 0.103 0.000 0.764 122 F N 4.363 124.359 119.950 0.077 0.000 2.604 122 F HA 0.504 5.065 4.527 0.056 0.000 0.316 122 F C -1.914 173.933 175.800 0.079 0.000 1.136 122 F CA -0.915 57.136 58.000 0.085 0.000 0.989 122 F CB 1.263 40.282 39.000 0.032 0.000 1.258 122 F HN -0.005 nan 8.300 nan 0.000 0.451 123 L N 6.513 127.747 121.223 0.018 0.000 2.386 123 L HA 0.501 4.878 4.340 0.061 0.000 0.271 123 L C -1.276 175.598 176.870 0.007 0.000 0.993 123 L CA -1.260 53.639 54.840 0.098 0.000 0.819 123 L CB 2.040 44.071 42.059 -0.046 0.000 1.294 123 L HN 0.562 nan 8.230 nan 0.000 0.414 124 L N 4.341 125.767 121.223 0.338 0.000 2.265 124 L HA 0.463 4.839 4.340 0.061 0.000 0.288 124 L C -0.644 176.423 176.870 0.328 0.000 1.058 124 L CA 0.033 55.150 54.840 0.461 0.000 0.809 124 L CB 1.382 43.860 42.059 0.697 0.000 1.179 124 L HN 0.263 nan 8.230 nan 0.000 0.429 125 V N 4.945 124.967 119.914 0.181 0.000 2.378 125 V HA 0.561 4.717 4.120 0.061 0.000 0.288 125 V C 0.597 176.507 176.094 -0.307 0.000 1.016 125 V CA -0.503 61.743 62.300 -0.090 0.000 0.840 125 V CB 1.286 32.980 31.823 -0.216 0.000 0.994 125 V HN 0.889 nan 8.190 nan 0.000 0.431 126 G N 3.114 111.637 108.800 -0.462 0.000 2.404 126 G HA2 0.378 4.375 3.960 0.061 0.000 0.316 126 G HA3 0.378 4.375 3.960 0.061 0.000 0.316 126 G C -0.320 174.246 174.900 -0.557 0.000 1.074 126 G CA -0.291 44.227 45.100 -0.971 0.000 0.989 126 G HN 0.614 nan 8.290 nan 0.000 0.430 127 N N 1.255 119.656 118.700 -0.499 0.000 2.476 127 N HA 0.328 5.105 4.740 0.061 0.000 0.275 127 N C 0.557 175.958 175.510 -0.181 0.000 1.190 127 N CA -0.493 52.395 53.050 -0.270 0.000 0.977 127 N CB 0.535 38.906 38.487 -0.193 0.000 1.200 127 N HN 0.505 nan 8.380 nan 0.000 0.515 128 K N -0.893 119.432 120.400 -0.126 0.000 3.263 128 K HA -0.143 4.214 4.320 0.061 0.000 0.277 128 K C 0.342 176.891 176.600 -0.084 0.000 1.207 128 K CA 0.735 56.971 56.287 -0.085 0.000 0.818 128 K CB -2.330 30.147 32.500 -0.039 0.000 1.313 128 K HN 0.652 nan 8.250 nan 0.000 0.512 129 S N 0.193 115.830 115.700 -0.106 0.000 2.537 129 S HA -0.157 4.350 4.470 0.061 0.000 0.240 129 S C 1.379 175.936 174.600 -0.073 0.000 0.981 129 S CA 1.277 59.425 58.200 -0.086 0.000 0.948 129 S CB -0.139 62.999 63.200 -0.103 0.000 0.759 129 S HN 0.490 nan 8.310 nan 0.000 0.531 130 D N 1.440 121.789 120.400 -0.084 0.000 2.347 130 D HA -0.043 4.634 4.640 0.061 0.000 0.215 130 D C 1.048 177.316 176.300 -0.054 0.000 0.976 130 D CA 0.283 54.235 54.000 -0.079 0.000 0.884 130 D CB -0.266 40.467 40.800 -0.113 0.000 0.915 130 D HN 0.473 nan 8.370 nan 0.000 0.526 131 L N 1.143 122.341 121.223 -0.041 0.000 3.036 131 L HA 0.192 4.569 4.340 0.061 0.000 0.237 131 L C 1.610 178.473 176.870 -0.012 0.000 1.319 131 L CA -0.310 54.518 54.840 -0.020 0.000 1.112 131 L CB 0.379 42.434 42.059 -0.006 0.000 1.480 131 L HN -0.164 nan 8.230 nan 0.000 0.506 132 E N 1.775 121.964 120.200 -0.018 0.000 2.147 132 E HA -0.278 4.109 4.350 0.061 0.000 0.199 132 E C 1.506 178.103 176.600 -0.004 0.000 1.005 132 E CA 1.981 58.374 56.400 -0.012 0.000 0.810 132 E CB 0.114 29.805 29.700 -0.016 0.000 0.736 132 E HN 0.619 nan 8.360 nan 0.000 0.460 133 D N -0.513 119.884 120.400 -0.004 0.000 2.371 133 D HA -0.114 4.563 4.640 0.061 0.000 0.234 133 D C 0.634 176.937 176.300 0.005 0.000 1.049 133 D CA 0.583 54.583 54.000 -0.000 0.000 0.907 133 D CB -0.053 40.746 40.800 -0.001 0.000 0.891 133 D HN 0.225 nan 8.370 nan 0.000 0.531 134 K N -0.402 120.003 120.400 0.009 0.000 2.520 134 K HA 0.107 4.463 4.320 0.061 0.000 0.206 134 K C 0.413 177.026 176.600 0.022 0.000 1.122 134 K CA -0.621 55.676 56.287 0.017 0.000 1.045 134 K CB 1.350 33.862 32.500 0.021 0.000 0.932 134 K HN -0.052 nan 8.250 nan 0.000 0.571 135 R N 1.931 122.441 120.500 0.016 0.000 2.502 135 R HA -0.059 4.318 4.340 0.061 0.000 0.292 135 R C 0.279 176.589 176.300 0.017 0.000 0.998 135 R CA 0.921 57.033 56.100 0.020 0.000 1.056 135 R CB 0.416 30.722 30.300 0.011 0.000 0.939 135 R HN 0.227 nan 8.270 nan 0.000 0.411 136 Q N 2.480 122.296 119.800 0.026 0.000 2.245 136 Q HA 0.160 4.536 4.340 0.061 0.000 0.236 136 Q C -0.598 175.386 176.000 -0.027 0.000 0.842 136 Q CA -0.014 55.796 55.803 0.012 0.000 0.945 136 Q CB 1.547 30.308 28.738 0.037 0.000 1.122 136 Q HN 0.376 nan 8.270 nan 0.000 0.506 137 V N 2.041 121.932 119.914 -0.038 0.000 2.407 137 V HA 0.258 4.415 4.120 0.061 0.000 0.291 137 V C 0.118 176.131 176.094 -0.135 0.000 1.018 137 V CA -0.819 61.378 62.300 -0.172 0.000 0.842 137 V CB 1.501 33.184 31.823 -0.233 0.000 0.996 137 V HN 0.205 nan 8.190 nan 0.000 0.426 138 S N 3.872 119.466 115.700 -0.176 0.000 2.603 138 S HA 0.307 4.814 4.470 0.061 0.000 0.268 138 S C 1.094 175.616 174.600 -0.130 0.000 1.317 138 S CA -0.437 57.694 58.200 -0.114 0.000 1.012 138 S CB 1.635 64.774 63.200 -0.102 0.000 0.926 138 S HN 0.391 nan 8.310 nan 0.000 0.539 139 V N 2.019 121.910 119.914 -0.039 0.000 2.594 139 V HA -0.109 4.048 4.120 0.061 0.000 0.253 139 V C 2.408 178.453 176.094 -0.081 0.000 1.069 139 V CA 2.112 64.422 62.300 0.016 0.000 1.082 139 V CB -1.344 30.530 31.823 0.085 0.000 0.680 139 V HN 0.832 nan 8.190 nan 0.000 0.469 140 E N 0.875 121.019 120.200 -0.094 0.000 2.028 140 E HA -0.206 4.181 4.350 0.061 0.000 0.191 140 E C 2.257 178.761 176.600 -0.161 0.000 0.988 140 E CA 1.568 57.907 56.400 -0.101 0.000 0.799 140 E CB -0.414 29.241 29.700 -0.075 0.000 0.755 140 E HN 0.870 nan 8.360 nan 0.000 0.447 141 E N 0.840 120.912 120.200 -0.212 0.000 2.110 141 E HA -0.154 4.233 4.350 0.061 0.000 0.193 141 E C 2.097 178.511 176.600 -0.310 0.000 0.988 141 E CA 1.166 57.422 56.400 -0.241 0.000 0.804 141 E CB -0.293 29.239 29.700 -0.281 0.000 0.745 141 E HN 0.192 nan 8.360 nan 0.000 0.458 142 A N 1.983 124.488 122.820 -0.525 0.000 1.877 142 A HA -0.177 4.180 4.320 0.061 0.000 0.216 142 A C 2.171 179.445 177.584 -0.517 0.000 1.186 142 A CA 1.671 53.326 52.037 -0.637 0.000 0.620 142 A CB -0.416 17.921 19.000 -1.105 0.000 0.822 142 A HN 0.126 nan 8.150 nan 0.000 0.443 143 K N -0.368 119.782 120.400 -0.418 0.000 2.097 143 K HA -0.127 4.230 4.320 0.061 0.000 0.206 143 K C 1.775 178.291 176.600 -0.139 0.000 1.049 143 K CA 1.275 57.454 56.287 -0.181 0.000 0.933 143 K CB -0.196 32.271 32.500 -0.054 0.000 0.717 143 K HN 0.449 nan 8.250 nan 0.000 0.442 144 N N 0.817 119.426 118.700 -0.152 0.000 2.084 144 N HA -0.201 4.576 4.740 0.061 0.000 0.190 144 N C 1.837 177.226 175.510 -0.201 0.000 1.030 144 N CA 1.131 54.099 53.050 -0.135 0.000 0.849 144 N CB -0.216 38.201 38.487 -0.115 0.000 1.012 144 N HN 0.233 nan 8.380 nan 0.000 0.423 145 R N 1.043 121.383 120.500 -0.266 0.000 2.073 145 R HA -0.034 4.343 4.340 0.061 0.000 0.234 145 R C 2.131 178.062 176.300 -0.616 0.000 1.134 145 R CA 1.508 57.290 56.100 -0.531 0.000 0.952 145 R CB -0.269 29.686 30.300 -0.576 0.000 0.850 145 R HN 0.156 nan 8.270 nan 0.000 0.433 146 A N 1.111 123.742 122.820 -0.314 0.000 1.908 146 A HA -0.203 4.154 4.320 0.061 0.000 0.218 146 A C 1.743 179.301 177.584 -0.044 0.000 1.181 146 A CA 1.928 53.916 52.037 -0.082 0.000 0.627 146 A CB -0.602 18.452 19.000 0.090 0.000 0.818 146 A HN 0.453 nan 8.150 nan 0.000 0.445 147 D N -1.016 119.339 120.400 -0.076 0.000 2.144 147 D HA -0.163 4.513 4.640 0.061 0.000 0.199 147 D C 2.056 178.330 176.300 -0.043 0.000 0.984 147 D CA 1.478 55.457 54.000 -0.036 0.000 0.834 147 D CB -0.278 40.497 40.800 -0.042 0.000 0.955 147 D HN 0.681 nan 8.370 nan 0.000 0.465 148 Q N -0.744 118.979 119.800 -0.128 0.000 2.170 148 Q HA -0.137 4.240 4.340 0.061 0.000 0.203 148 Q C 1.250 177.294 176.000 0.074 0.000 0.976 148 Q CA 0.936 56.685 55.803 -0.090 0.000 0.858 148 Q CB 0.103 28.715 28.738 -0.210 0.000 0.907 148 Q HN 0.321 nan 8.270 nan 0.000 0.433 149 W N 0.538 121.785 121.300 -0.089 0.000 3.290 149 W HA 0.261 4.960 4.660 0.065 0.000 0.287 149 W C -0.162 176.279 176.519 -0.131 0.000 1.288 149 W CA -0.224 57.029 57.345 -0.153 0.000 1.725 149 W CB -0.734 28.570 29.460 -0.259 0.000 1.103 149 W HN 0.250 nan 8.180 nan 0.000 0.670 150 N N 0.129 118.904 118.700 0.125 0.000 2.738 150 N HA -0.162 4.615 4.740 0.061 0.000 0.249 150 N C -0.523 175.042 175.510 0.092 0.000 1.047 150 N CA 0.535 53.631 53.050 0.077 0.000 0.707 150 N CB -1.527 36.989 38.487 0.048 0.000 0.937 150 N HN -0.005 nan 8.380 nan 0.000 0.545 151 V N -3.379 116.619 119.914 0.139 0.000 3.141 151 V HA 0.656 4.813 4.120 0.061 0.000 0.312 151 V C -0.266 175.951 176.094 0.206 0.000 1.157 151 V CA -1.111 61.306 62.300 0.195 0.000 1.041 151 V CB 2.195 34.205 31.823 0.312 0.000 1.071 151 V HN 0.038 nan 8.190 nan 0.000 0.441 152 N N 0.580 119.408 118.700 0.214 0.000 2.489 152 N HA 0.469 5.246 4.740 0.061 0.000 0.284 152 N C -1.526 174.146 175.510 0.270 0.000 1.158 152 N CA -0.166 52.999 53.050 0.192 0.000 0.965 152 N CB 1.695 40.255 38.487 0.121 0.000 1.195 152 N HN 0.931 nan 8.380 nan 0.000 0.506 153 Y N 0.444 120.804 120.300 0.100 0.000 2.364 153 Y HA 0.540 5.126 4.550 0.060 0.000 0.340 153 Y C -1.097 174.834 175.900 0.051 0.000 0.975 153 Y CA -0.678 57.486 58.100 0.107 0.000 1.089 153 Y CB 0.949 39.477 38.460 0.114 0.000 1.192 153 Y HN 0.166 nan 8.280 nan 0.000 0.454 154 V N 5.733 125.300 119.914 -0.579 0.000 2.760 154 V HA 0.371 4.528 4.120 0.061 0.000 0.309 154 V C -0.996 174.654 176.094 -0.740 0.000 1.077 154 V CA -1.135 60.834 62.300 -0.550 0.000 0.910 154 V CB 2.085 33.741 31.823 -0.278 0.000 1.008 154 V HN 0.747 nan 8.190 nan 0.000 0.424 155 E N 2.253 122.107 120.200 -0.577 0.000 2.191 155 E HA 0.676 5.063 4.350 0.061 0.000 0.278 155 E C -0.503 175.929 176.600 -0.279 0.000 0.972 155 E CA -0.403 55.738 56.400 -0.431 0.000 0.804 155 E CB 2.354 31.877 29.700 -0.294 0.000 1.110 155 E HN 0.878 nan 8.360 nan 0.000 0.394 156 T N -1.227 113.176 114.554 -0.251 0.000 2.838 156 T HA 0.561 4.947 4.350 0.061 0.000 0.292 156 T C -0.537 174.065 174.700 -0.163 0.000 1.113 156 T CA -0.927 61.057 62.100 -0.193 0.000 1.008 156 T CB 1.843 70.594 68.868 -0.197 0.000 1.259 156 T HN 0.225 nan 8.240 nan 0.000 0.520 157 S N -0.616 115.000 115.700 -0.141 0.000 2.776 157 S HA 0.588 5.095 4.470 0.061 0.000 0.284 157 S C 0.909 175.421 174.600 -0.147 0.000 1.160 157 S CA -0.153 57.958 58.200 -0.147 0.000 1.051 157 S CB 0.626 63.733 63.200 -0.156 0.000 1.037 157 S HN 1.171 nan 8.310 nan 0.000 0.485 158 A N 4.609 127.358 122.820 -0.118 0.000 2.121 158 A HA 0.048 4.405 4.320 0.061 0.000 0.218 158 A C 1.919 179.359 177.584 -0.241 0.000 1.154 158 A CA 1.290 53.298 52.037 -0.048 0.000 0.679 158 A CB -0.259 18.814 19.000 0.121 0.000 0.795 158 A HN 0.787 nan 8.150 nan 0.000 0.458 159 K N -0.297 119.738 120.400 -0.608 0.000 2.044 159 K HA -0.093 4.264 4.320 0.061 0.000 0.204 159 K C 1.960 178.264 176.600 -0.493 0.000 1.045 159 K CA 1.720 57.339 56.287 -1.113 0.000 0.951 159 K CB -0.176 31.663 32.500 -1.103 0.000 0.738 159 K HN 0.506 nan 8.250 nan 0.000 0.443 160 T N -2.338 112.033 114.554 -0.304 0.000 3.081 160 T HA 0.133 4.519 4.350 0.061 0.000 0.250 160 T C 0.769 175.396 174.700 -0.122 0.000 1.100 160 T CA 0.196 62.189 62.100 -0.178 0.000 1.038 160 T CB 0.025 68.809 68.868 -0.140 0.000 0.962 160 T HN 0.421 nan 8.240 nan 0.000 0.516 161 R N -0.160 120.266 120.500 -0.123 0.000 3.936 161 R HA -0.135 4.242 4.340 0.061 0.000 0.366 161 R C 0.131 176.391 176.300 -0.066 0.000 1.158 161 R CA 0.336 56.393 56.100 -0.071 0.000 0.969 161 R CB -2.119 28.152 30.300 -0.048 0.000 1.504 161 R HN 0.679 nan 8.270 nan 0.000 0.538 162 A N 1.222 123.990 122.820 -0.085 0.000 2.491 162 A HA 0.272 4.629 4.320 0.061 0.000 0.261 162 A C 0.909 178.439 177.584 -0.089 0.000 1.101 162 A CA 0.628 52.617 52.037 -0.081 0.000 0.772 162 A CB 0.132 19.079 19.000 -0.089 0.000 1.043 162 A HN 0.577 nan 8.150 nan 0.000 0.501 163 N N 0.905 119.558 118.700 -0.077 0.000 2.815 163 N HA -0.192 4.584 4.740 0.061 0.000 0.247 163 N C 0.994 176.442 175.510 -0.103 0.000 1.030 163 N CA 1.168 54.163 53.050 -0.093 0.000 0.881 163 N CB -1.497 36.914 38.487 -0.126 0.000 1.134 163 N HN 0.466 nan 8.380 nan 0.000 0.582 164 V N 0.702 120.578 119.914 -0.064 0.000 2.261 164 V HA -0.208 3.949 4.120 0.061 0.000 0.246 164 V C 1.966 178.075 176.094 0.025 0.000 1.047 164 V CA 2.213 64.510 62.300 -0.005 0.000 1.015 164 V CB -0.233 31.626 31.823 0.060 0.000 0.642 164 V HN 0.218 nan 8.190 nan 0.000 0.446 165 D N -0.189 120.188 120.400 -0.038 0.000 2.117 165 D HA -0.173 4.504 4.640 0.061 0.000 0.197 165 D C 2.149 178.202 176.300 -0.413 0.000 0.987 165 D CA 1.333 55.166 54.000 -0.278 0.000 0.829 165 D CB -0.246 40.351 40.800 -0.338 0.000 0.961 165 D HN 0.420 nan 8.370 nan 0.000 0.460 166 K N 0.970 121.275 120.400 -0.158 0.000 2.074 166 K HA -0.164 4.192 4.320 0.061 0.000 0.209 166 K C 2.107 178.652 176.600 -0.091 0.000 1.048 166 K CA 1.697 57.954 56.287 -0.050 0.000 0.926 166 K CB 0.001 32.480 32.500 -0.036 0.000 0.713 166 K HN 0.141 nan 8.250 nan 0.000 0.444 167 V N -1.359 118.430 119.914 -0.209 0.000 2.358 167 V HA -0.185 3.971 4.120 0.061 0.000 0.246 167 V C 2.049 177.909 176.094 -0.391 0.000 1.047 167 V CA 1.478 63.583 62.300 -0.324 0.000 1.035 167 V CB -1.042 30.490 31.823 -0.485 0.000 0.658 167 V HN 0.132 nan 8.190 nan 0.000 0.452 168 F N 0.255 119.969 119.950 -0.393 0.000 2.146 168 F HA 0.102 4.661 4.527 0.054 0.000 0.298 168 F C 2.289 178.014 175.800 -0.125 0.000 1.096 168 F CA 1.823 59.547 58.000 -0.459 0.000 1.275 168 F CB -0.720 37.611 39.000 -1.114 0.000 1.008 168 F HN 0.054 nan 8.300 nan 0.000 0.480 169 F N 0.265 120.217 119.950 0.003 0.000 2.113 169 F HA -0.227 4.334 4.527 0.057 0.000 0.297 169 F C 2.265 178.051 175.800 -0.022 0.000 1.103 169 F CA 0.543 58.556 58.000 0.022 0.000 1.248 169 F CB -0.348 38.685 39.000 0.056 0.000 0.999 169 F HN -0.077 nan 8.300 nan 0.000 0.475 170 D N 0.506 120.997 120.400 0.152 0.000 2.144 170 D HA -0.161 4.516 4.640 0.061 0.000 0.199 170 D C 2.061 178.370 176.300 0.014 0.000 0.984 170 D CA 0.883 54.917 54.000 0.057 0.000 0.834 170 D CB -0.453 40.357 40.800 0.016 0.000 0.955 170 D HN 0.171 nan 8.370 nan 0.000 0.465 171 L N 0.279 121.488 121.223 -0.024 0.000 2.056 171 L HA -0.053 4.324 4.340 0.061 0.000 0.207 171 L C 2.246 179.087 176.870 -0.048 0.000 1.078 171 L CA 1.385 56.196 54.840 -0.049 0.000 0.749 171 L CB -0.404 41.586 42.059 -0.116 0.000 0.901 171 L HN -0.040 nan 8.230 nan 0.000 0.433 172 M N -1.190 118.396 119.600 -0.024 0.000 2.213 172 M HA -0.205 4.311 4.480 0.061 0.000 0.263 172 M C 2.316 178.528 176.300 -0.146 0.000 1.062 172 M CA 1.489 56.723 55.300 -0.110 0.000 1.105 172 M CB -0.297 32.307 32.600 0.006 0.000 1.385 172 M HN 0.225 nan 8.290 nan 0.000 0.417 173 R N 0.044 120.513 120.500 -0.053 0.000 2.092 173 R HA -0.118 4.259 4.340 0.061 0.000 0.231 173 R C 1.892 178.166 176.300 -0.044 0.000 1.119 173 R CA 1.204 57.277 56.100 -0.044 0.000 0.970 173 R CB -0.292 30.003 30.300 -0.008 0.000 0.864 173 R HN 0.533 nan 8.270 nan 0.000 0.440 174 E N 0.570 120.751 120.200 -0.031 0.000 2.106 174 E HA -0.129 4.258 4.350 0.061 0.000 0.192 174 E C 2.034 178.616 176.600 -0.030 0.000 0.984 174 E CA 0.843 57.236 56.400 -0.010 0.000 0.806 174 E CB -0.031 29.680 29.700 0.019 0.000 0.750 174 E HN 0.334 nan 8.360 nan 0.000 0.458 175 I N 0.857 121.377 120.570 -0.084 0.000 2.179 175 I HA -0.260 3.947 4.170 0.061 0.000 0.242 175 I C 2.712 178.760 176.117 -0.114 0.000 1.088 175 I CA 0.949 62.179 61.300 -0.117 0.000 1.357 175 I CB -0.243 37.607 38.000 -0.250 0.000 1.051 175 I HN 0.014 nan 8.210 nan 0.000 0.409 176 R N 1.236 121.639 120.500 -0.162 0.000 2.200 176 R HA -0.150 4.227 4.340 0.061 0.000 0.234 176 R C 1.672 177.965 176.300 -0.011 0.000 1.127 176 R CA 1.460 57.519 56.100 -0.069 0.000 0.989 176 R CB -0.073 30.192 30.300 -0.058 0.000 0.869 176 R HN 0.374 nan 8.270 nan 0.000 0.459 177 A N 0.750 123.562 122.820 -0.013 0.000 2.460 177 A HA 0.192 4.549 4.320 0.061 0.000 0.258 177 A C -0.200 177.392 177.584 0.014 0.000 1.300 177 A CA -0.291 51.749 52.037 0.006 0.000 0.913 177 A CB -0.009 18.994 19.000 0.006 0.000 1.031 177 A HN 0.462 nan 8.150 nan 0.000 0.512 178 R N 0.000 120.509 120.500 0.015 0.000 2.786 178 R HA 0.000 4.377 4.340 0.061 0.000 0.208 178 R CA 0.000 56.116 56.100 0.027 0.000 0.921 178 R CB 0.000 30.318 30.300 0.030 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535