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 1qsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQAGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.706 176.300 -0.989 0.000 1.140 1 M CA 0.000 54.731 55.300 -0.949 0.000 0.988 1 M CB 0.000 31.668 32.600 -1.554 0.000 1.302 2 N N 2.581 120.835 118.700 -0.742 0.000 2.853 2 N HA 0.503 5.242 4.740 -0.001 0.000 0.258 2 N C -0.035 175.328 175.510 -0.245 0.000 1.444 2 N CA -0.755 52.085 53.050 -0.350 0.000 0.837 2 N CB 0.371 38.806 38.487 -0.087 0.000 1.489 2 N HN 0.601 nan 8.380 nan 0.000 0.529 3 I N -0.317 120.222 120.570 -0.051 0.000 2.194 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.246 3 I C 1.142 177.122 176.117 -0.229 0.000 1.093 3 I CA 1.530 62.746 61.300 -0.140 0.000 1.355 3 I CB -0.439 37.444 38.000 -0.195 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.891 120.767 119.950 -0.125 0.000 2.113 4 F HA -0.153 4.373 4.527 -0.001 0.000 0.297 4 F C 2.489 178.332 175.800 0.071 0.000 1.103 4 F CA 1.790 59.761 58.000 -0.049 0.000 1.248 4 F CB -0.690 38.255 39.000 -0.091 0.000 0.999 4 F HN 0.115 nan 8.300 nan 0.000 0.475 5 E N -0.263 120.013 120.200 0.127 0.000 2.150 5 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 5 E C 2.189 178.743 176.600 -0.076 0.000 0.985 5 E CA 1.003 57.408 56.400 0.009 0.000 0.814 5 E CB -0.254 29.381 29.700 -0.108 0.000 0.752 5 E HN 0.431 nan 8.360 nan 0.000 0.466 6 M N 0.712 120.196 119.600 -0.193 0.000 2.099 6 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 6 M C 2.110 178.333 176.300 -0.128 0.000 1.067 6 M CA 1.446 56.556 55.300 -0.317 0.000 1.124 6 M CB 0.052 32.428 32.600 -0.373 0.000 1.353 6 M HN 0.143 nan 8.290 nan 0.000 0.410 7 L N -0.320 120.855 121.223 -0.080 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.569 179.397 176.870 -0.070 0.000 1.094 7 L CA 1.023 55.814 54.840 -0.082 0.000 0.763 7 L CB -0.534 41.422 42.059 -0.170 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.652 121.141 120.500 -0.018 0.000 2.148 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.227 8 R C 1.953 178.224 176.300 -0.049 0.000 1.103 8 R CA 1.395 57.427 56.100 -0.113 0.000 0.983 8 R CB -0.328 29.956 30.300 -0.027 0.000 0.874 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.183 120.762 120.570 0.015 0.000 2.277 9 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 9 I C 1.383 177.550 176.117 0.083 0.000 1.094 9 I CA 1.340 62.682 61.300 0.070 0.000 1.393 9 I CB -0.196 37.903 38.000 0.165 0.000 1.078 9 I HN 0.167 nan 8.210 nan 0.000 0.417 10 D N 0.366 120.837 120.400 0.118 0.000 2.219 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.205 10 D C 2.006 178.351 176.300 0.075 0.000 0.970 10 D CA 1.042 55.114 54.000 0.120 0.000 0.851 10 D CB 0.029 40.932 40.800 0.172 0.000 0.943 10 D HN 0.315 nan 8.370 nan 0.000 0.488 11 E N -0.239 119.981 120.200 0.033 0.000 2.389 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 11 E C 1.322 177.926 176.600 0.007 0.000 0.978 11 E CA 0.455 56.887 56.400 0.053 0.000 0.912 11 E CB 0.864 30.594 29.700 0.050 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.619 110.392 108.800 -0.044 0.000 2.741 12 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.222 12 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.222 12 G C -0.933 173.911 174.900 -0.093 0.000 1.364 12 G CA -0.124 44.933 45.100 -0.072 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N 0.057 121.226 121.223 -0.091 0.000 2.441 13 L HA 0.842 5.182 4.340 -0.001 0.000 0.270 13 L C -0.068 176.765 176.870 -0.063 0.000 0.973 13 L CA -0.639 54.161 54.840 -0.067 0.000 0.842 13 L CB 1.542 43.565 42.059 -0.060 0.000 1.239 13 L HN 0.753 nan 8.230 nan 0.000 0.406 14 R N 5.716 126.206 120.500 -0.016 0.000 2.513 14 R HA 0.466 4.805 4.340 -0.001 0.000 0.301 14 R C -0.009 176.349 176.300 0.097 0.000 0.968 14 R CA -0.699 55.396 56.100 -0.008 0.000 0.872 14 R CB 1.794 31.989 30.300 -0.176 0.000 1.177 14 R HN 0.714 nan 8.270 nan 0.000 0.444 15 L N 1.478 122.740 121.223 0.065 0.000 2.591 15 L HA 0.178 4.518 4.340 -0.001 0.000 0.228 15 L C 0.650 177.576 176.870 0.093 0.000 1.133 15 L CA 0.583 55.467 54.840 0.073 0.000 0.880 15 L CB -0.249 41.835 42.059 0.042 0.000 1.033 15 L HN 0.407 nan 8.230 nan 0.000 0.450 16 K N 0.641 121.119 120.400 0.130 0.000 2.426 16 K HA 0.435 4.755 4.320 -0.001 0.000 0.251 16 K C -0.199 176.534 176.600 0.222 0.000 0.941 16 K CA -0.775 55.593 56.287 0.134 0.000 0.808 16 K CB 2.067 34.628 32.500 0.101 0.000 1.265 16 K HN -0.163 nan 8.250 nan 0.000 0.432 17 I N 4.205 124.869 120.570 0.157 0.000 2.948 17 I HA -0.064 4.105 4.170 -0.001 0.000 0.303 17 I C -0.188 176.090 176.117 0.267 0.000 1.224 17 I CA 0.715 62.106 61.300 0.153 0.000 1.442 17 I CB -0.244 37.791 38.000 0.058 0.000 1.328 17 I HN 0.700 nan 8.210 nan 0.000 0.578 18 Y N 3.925 124.333 120.300 0.180 0.000 2.725 18 Y HA 0.570 5.119 4.550 -0.001 0.000 0.333 18 Y C -1.547 174.446 175.900 0.154 0.000 1.242 18 Y CA -1.519 56.672 58.100 0.151 0.000 1.059 18 Y CB 0.993 39.505 38.460 0.087 0.000 1.306 18 Y HN 0.272 nan 8.280 nan 0.000 0.454 19 K N 2.078 122.584 120.400 0.178 0.000 2.182 19 K HA 0.266 4.586 4.320 -0.001 0.000 0.262 19 K C -1.048 175.626 176.600 0.125 0.000 0.957 19 K CA -0.804 55.465 56.287 -0.029 0.000 0.842 19 K CB 1.623 34.067 32.500 -0.093 0.000 1.099 19 K HN 0.849 nan 8.250 nan 0.000 0.438 20 D N 0.181 120.574 120.400 -0.012 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.001 0.000 0.264 20 D C 1.177 177.496 176.300 0.030 0.000 1.263 20 D CA -0.227 53.840 54.000 0.112 0.000 1.037 20 D CB -0.069 40.789 40.800 0.097 0.000 1.101 20 D HN 0.551 nan 8.370 nan 0.000 0.551 21 T N -3.254 111.321 114.554 0.035 0.000 3.007 21 T HA -0.096 4.254 4.350 -0.001 0.000 0.270 21 T C 0.973 175.617 174.700 -0.093 0.000 1.107 21 T CA 0.773 62.865 62.100 -0.013 0.000 1.118 21 T CB -0.215 68.660 68.868 0.011 0.000 0.889 21 T HN 0.359 nan 8.240 nan 0.000 0.506 22 E N 0.680 120.771 120.200 -0.181 0.000 2.472 22 E HA 0.253 4.603 4.350 -0.001 0.000 0.196 22 E C 1.569 177.812 176.600 -0.594 0.000 1.033 22 E CA 0.577 56.756 56.400 -0.369 0.000 0.886 22 E CB 0.329 29.756 29.700 -0.454 0.000 0.944 22 E HN 0.719 nan 8.360 nan 0.000 0.492 23 G N 1.081 109.613 108.800 -0.446 0.000 2.131 23 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.223 23 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.223 23 G C -0.118 174.503 174.900 -0.465 0.000 0.990 23 G CA -0.093 44.761 45.100 -0.409 0.000 0.671 23 G HN 0.254 nan 8.290 nan 0.000 0.521 24 Y N -0.859 119.313 120.300 -0.214 0.000 2.403 24 Y HA 0.588 5.137 4.550 -0.002 0.000 0.323 24 Y C 0.943 176.649 175.900 -0.323 0.000 1.226 24 Y CA -1.432 56.501 58.100 -0.278 0.000 1.235 24 Y CB 0.873 39.249 38.460 -0.141 0.000 1.248 24 Y HN 0.137 nan 8.280 nan 0.000 0.489 25 Y N 1.532 121.889 120.300 0.096 0.000 2.569 25 Y HA 0.137 4.686 4.550 -0.002 0.000 0.332 25 Y C 0.365 176.177 175.900 -0.146 0.000 1.120 25 Y CA 0.333 58.402 58.100 -0.053 0.000 1.416 25 Y CB 0.329 38.776 38.460 -0.022 0.000 1.210 25 Y HN 0.515 nan 8.280 nan 0.000 0.528 26 T N 4.744 119.182 114.554 -0.192 0.000 2.865 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.294 26 T C -1.172 173.311 174.700 -0.360 0.000 1.119 26 T CA -0.736 61.153 62.100 -0.351 0.000 1.007 26 T CB 2.173 70.654 68.868 -0.644 0.000 1.225 26 T HN 0.538 nan 8.240 nan 0.000 0.515 27 I N -0.798 119.744 120.570 -0.046 0.000 3.181 27 I HA 0.560 4.729 4.170 -0.001 0.000 0.311 27 I C 0.690 176.979 176.117 0.286 0.000 1.287 27 I CA 0.203 61.610 61.300 0.179 0.000 0.958 27 I CB 1.572 39.658 38.000 0.144 0.000 1.294 27 I HN 0.898 nan 8.210 nan 0.000 0.467 28 G N 3.545 112.496 108.800 0.251 0.000 2.611 28 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.301 28 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.301 28 G C -0.039 174.951 174.900 0.151 0.000 1.233 28 G CA 0.507 45.708 45.100 0.168 0.000 0.993 28 G HN 0.727 nan 8.290 nan 0.000 0.553 29 I N 2.576 123.193 120.570 0.078 0.000 2.318 29 I HA 0.468 4.638 4.170 -0.001 0.000 0.285 29 I C 1.399 177.620 176.117 0.172 0.000 1.127 29 I CA 0.773 62.036 61.300 -0.062 0.000 1.243 29 I CB 0.135 37.756 38.000 -0.632 0.000 1.498 29 I HN 1.712 nan 8.210 nan 0.000 0.535 30 G N 2.877 111.850 108.800 0.289 0.000 2.160 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.251 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.251 30 G C 0.185 175.252 174.900 0.279 0.000 1.008 30 G CA -0.022 45.293 45.100 0.358 0.000 0.724 30 G HN 0.737 nan 8.290 nan 0.000 0.514 31 H N -0.148 119.019 119.070 0.162 0.000 3.004 31 H HA 0.528 5.083 4.556 -0.001 0.000 0.267 31 H C 0.746 176.079 175.328 0.008 0.000 1.165 31 H CA -0.726 55.366 56.048 0.073 0.000 1.450 31 H CB 0.282 30.104 29.762 0.100 0.000 1.488 31 H HN 0.389 nan 8.280 nan 0.000 0.478 32 L N 5.558 126.552 121.223 -0.381 0.000 2.513 32 L HA 0.020 4.360 4.340 -0.001 0.000 0.272 32 L C -0.065 176.608 176.870 -0.328 0.000 1.187 32 L CA 0.503 55.177 54.840 -0.276 0.000 0.895 32 L CB 0.271 42.198 42.059 -0.219 0.000 1.147 32 L HN 0.849 nan 8.230 nan 0.000 0.483 33 L N 3.007 124.162 121.223 -0.112 0.000 2.189 33 L HA 0.233 4.572 4.340 -0.001 0.000 0.199 33 L C 0.884 177.726 176.870 -0.046 0.000 1.074 33 L CA 0.790 55.611 54.840 -0.032 0.000 0.783 33 L CB -0.040 42.053 42.059 0.056 0.000 0.955 33 L HN 0.789 nan 8.230 nan 0.000 0.460 34 T N -1.889 112.651 114.554 -0.022 0.000 2.840 34 T HA 0.246 4.595 4.350 -0.001 0.000 0.317 34 T C -0.418 174.206 174.700 -0.127 0.000 1.401 34 T CA -0.627 61.440 62.100 -0.054 0.000 1.028 34 T CB 1.729 70.608 68.868 0.018 0.000 1.317 34 T HN -0.009 nan 8.240 nan 0.000 0.495 35 K N 0.963 121.199 120.400 -0.274 0.000 2.358 35 K HA 0.232 4.551 4.320 -0.001 0.000 0.197 35 K C 0.844 177.381 176.600 -0.105 0.000 1.025 35 K CA -0.135 55.826 56.287 -0.542 0.000 1.104 35 K CB 0.523 32.531 32.500 -0.820 0.000 0.855 35 K HN 0.473 nan 8.250 nan 0.000 0.531 36 S N 1.516 117.221 115.700 0.008 0.000 2.585 36 S HA 0.141 4.610 4.470 -0.001 0.000 0.273 36 S C -1.862 172.859 174.600 0.202 0.000 1.339 36 S CA -1.290 56.963 58.200 0.088 0.000 1.028 36 S CB 0.816 64.056 63.200 0.066 0.000 0.906 36 S HN -0.120 nan 8.310 nan 0.000 0.528 37 P HA 0.092 nan 4.420 nan 0.000 0.233 37 P C 0.069 177.563 177.300 0.322 0.000 1.167 37 P CA 0.339 63.563 63.100 0.206 0.000 0.770 37 P CB 0.029 31.799 31.700 0.116 0.000 0.837 38 S N 0.148 115.986 115.700 0.230 0.000 2.465 38 S HA 0.153 4.622 4.470 -0.001 0.000 0.279 38 S C 1.075 175.647 174.600 -0.047 0.000 1.201 38 S CA -0.655 57.615 58.200 0.118 0.000 1.053 38 S CB 0.046 63.273 63.200 0.044 0.000 0.953 38 S HN -0.125 nan 8.310 nan 0.000 0.488 39 L N 5.977 127.102 121.223 -0.164 0.000 2.131 39 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 39 L C 1.926 178.611 176.870 -0.310 0.000 1.092 39 L CA 1.765 56.308 54.840 -0.495 0.000 0.759 39 L CB -0.571 41.316 42.059 -0.286 0.000 0.903 39 L HN 0.680 nan 8.230 nan 0.000 0.435 40 N N -0.042 118.567 118.700 -0.152 0.000 2.171 40 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 40 N C 1.827 177.283 175.510 -0.091 0.000 1.021 40 N CA 1.369 54.359 53.050 -0.099 0.000 0.854 40 N CB -0.275 38.181 38.487 -0.052 0.000 0.994 40 N HN 0.492 nan 8.380 nan 0.000 0.426 41 A N 0.974 123.749 122.820 -0.075 0.000 2.019 41 A HA 0.036 4.355 4.320 -0.001 0.000 0.219 41 A C 2.317 179.861 177.584 -0.067 0.000 1.164 41 A CA 1.726 53.735 52.037 -0.046 0.000 0.644 41 A CB -0.491 18.504 19.000 -0.010 0.000 0.805 41 A HN 0.321 nan 8.150 nan 0.000 0.449 42 A N -0.239 122.491 122.820 -0.150 0.000 1.897 42 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 42 A C 2.083 179.592 177.584 -0.124 0.000 1.181 42 A CA 1.642 53.576 52.037 -0.172 0.000 0.620 42 A CB -0.331 18.389 19.000 -0.467 0.000 0.821 42 A HN 0.499 nan 8.150 nan 0.000 0.443 43 K N -0.194 120.122 120.400 -0.141 0.000 2.057 43 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 43 K C 2.459 179.030 176.600 -0.048 0.000 1.049 43 K CA 1.400 57.636 56.287 -0.085 0.000 0.931 43 K CB -0.197 32.256 32.500 -0.080 0.000 0.714 43 K HN 0.472 nan 8.250 nan 0.000 0.440 44 S N 0.996 116.668 115.700 -0.046 0.000 2.356 44 S HA -0.179 4.290 4.470 -0.001 0.000 0.223 44 S C 1.837 176.430 174.600 -0.012 0.000 1.032 44 S CA 1.247 59.432 58.200 -0.025 0.000 1.005 44 S CB -0.152 63.034 63.200 -0.023 0.000 0.867 44 S HN 0.187 nan 8.310 nan 0.000 0.449 45 E N 0.830 121.024 120.200 -0.009 0.000 2.118 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 45 E C 2.091 178.707 176.600 0.028 0.000 0.992 45 E CA 1.048 57.455 56.400 0.012 0.000 0.804 45 E CB -0.648 29.062 29.700 0.017 0.000 0.741 45 E HN 0.528 nan 8.360 nan 0.000 0.458 46 L N 1.834 123.068 121.223 0.019 0.000 2.017 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.597 178.473 176.870 0.010 0.000 1.073 46 L CA 1.957 56.812 54.840 0.025 0.000 0.745 46 L CB -0.510 41.557 42.059 0.014 0.000 0.894 46 L HN -0.105 nan 8.230 nan 0.000 0.432 47 D N -0.251 120.149 120.400 0.001 0.000 2.123 47 D HA -0.239 4.400 4.640 -0.001 0.000 0.196 47 D C 2.146 178.447 176.300 0.001 0.000 0.992 47 D CA 1.535 55.534 54.000 -0.001 0.000 0.833 47 D CB -0.103 40.693 40.800 -0.006 0.000 0.954 47 D HN 0.414 nan 8.370 nan 0.000 0.455 48 K N 0.486 120.889 120.400 0.004 0.000 2.097 48 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 48 K C 1.946 178.552 176.600 0.010 0.000 1.049 48 K CA 1.250 57.541 56.287 0.007 0.000 0.933 48 K CB -0.014 32.492 32.500 0.009 0.000 0.717 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.965 123.794 122.820 0.015 0.000 1.930 49 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 49 A C 1.928 179.501 177.584 -0.019 0.000 1.175 49 A CA 1.058 53.097 52.037 0.003 0.000 0.627 49 A CB -0.276 18.725 19.000 0.001 0.000 0.815 49 A HN 0.287 nan 8.150 nan 0.000 0.443 50 I N -1.450 119.110 120.570 -0.015 0.000 2.852 50 I HA 0.094 4.263 4.170 -0.001 0.000 0.264 50 I C 1.795 177.908 176.117 -0.007 0.000 1.179 50 I CA 1.417 62.708 61.300 -0.015 0.000 1.480 50 I CB -1.395 36.599 38.000 -0.010 0.000 1.111 50 I HN 0.524 nan 8.210 nan 0.000 0.441 51 G N 2.657 111.455 108.800 -0.004 0.000 2.142 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G C 0.311 175.210 174.900 -0.001 0.000 1.015 51 G CA 0.376 45.475 45.100 -0.002 0.000 0.716 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -2.092 118.407 120.500 -0.002 0.000 2.728 52 R HA 0.491 4.830 4.340 -0.001 0.000 0.274 52 R C -0.915 175.384 176.300 -0.002 0.000 1.030 52 R CA -0.863 55.236 56.100 -0.001 0.000 0.876 52 R CB 0.205 30.505 30.300 -0.000 0.000 1.259 52 R HN 0.049 nan 8.270 nan 0.000 0.468 53 N N 0.368 119.066 118.700 -0.002 0.000 2.402 53 N HA 0.036 4.775 4.740 -0.001 0.000 0.259 53 N C 0.618 176.127 175.510 -0.002 0.000 1.167 53 N CA 0.256 53.304 53.050 -0.003 0.000 0.949 53 N CB 1.111 39.596 38.487 -0.003 0.000 1.212 53 N HN 0.682 nan 8.380 nan 0.000 0.493 54 T N 0.328 114.880 114.554 -0.002 0.000 3.010 54 T HA 0.063 4.412 4.350 -0.001 0.000 0.252 54 T C 0.878 175.579 174.700 0.001 0.000 1.047 54 T CA 0.150 62.251 62.100 0.001 0.000 1.140 54 T CB -0.009 68.861 68.868 0.003 0.000 0.885 54 T HN 0.536 nan 8.240 nan 0.000 0.464 55 N N 0.590 119.287 118.700 -0.004 0.000 2.862 55 N HA -0.116 4.623 4.740 -0.001 0.000 0.248 55 N C 0.894 176.402 175.510 -0.003 0.000 1.116 55 N CA 1.446 54.493 53.050 -0.005 0.000 0.727 55 N CB -1.572 36.914 38.487 -0.002 0.000 1.083 55 N HN 1.186 nan 8.380 nan 0.000 0.555 56 G N -2.602 106.196 108.800 -0.003 0.000 2.184 56 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 56 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 56 G C -0.063 174.854 174.900 0.027 0.000 0.975 56 G CA 0.521 45.623 45.100 0.004 0.000 0.642 56 G HN 0.898 nan 8.290 nan 0.000 0.536 57 V N 1.722 121.650 119.914 0.024 0.000 2.656 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.307 57 V C 0.432 176.542 176.094 0.028 0.000 1.051 57 V CA -0.369 61.950 62.300 0.032 0.000 0.893 57 V CB 1.826 33.664 31.823 0.025 0.000 0.999 57 V HN 0.711 nan 8.190 nan 0.000 0.426 58 I N 0.969 121.559 120.570 0.034 0.000 3.145 58 I HA 0.861 5.030 4.170 -0.001 0.000 0.313 58 I C 0.242 176.375 176.117 0.027 0.000 1.122 58 I CA -0.663 60.654 61.300 0.028 0.000 0.987 58 I CB 2.473 40.491 38.000 0.030 0.000 1.236 58 I HN 0.640 nan 8.210 nan 0.000 0.453 59 T N -0.688 113.879 114.554 0.021 0.000 2.847 59 T HA 0.294 4.643 4.350 -0.001 0.000 0.279 59 T C 0.781 175.495 174.700 0.024 0.000 0.984 59 T CA -0.268 61.843 62.100 0.019 0.000 0.988 59 T CB 1.652 70.529 68.868 0.014 0.000 1.040 59 T HN 0.912 nan 8.240 nan 0.000 0.528 60 K N 0.333 120.746 120.400 0.021 0.000 2.057 60 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 60 K C 1.610 178.229 176.600 0.032 0.000 1.049 60 K CA 1.877 58.178 56.287 0.024 0.000 0.931 60 K CB -0.495 32.014 32.500 0.017 0.000 0.714 60 K HN 0.633 nan 8.250 nan 0.000 0.440 61 D N 0.665 121.080 120.400 0.025 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 61 D C 1.670 177.990 176.300 0.033 0.000 0.992 61 D CA 1.317 55.333 54.000 0.026 0.000 0.833 61 D CB -0.079 40.730 40.800 0.015 0.000 0.954 61 D HN 0.420 nan 8.370 nan 0.000 0.455 62 E N 0.360 120.577 120.200 0.027 0.000 2.077 62 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 62 E C 2.100 178.720 176.600 0.034 0.000 0.989 62 E CA 0.970 57.383 56.400 0.023 0.000 0.800 62 E CB -0.047 29.661 29.700 0.013 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.224 124.074 122.820 0.049 0.000 1.902 63 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 63 A C 1.911 179.575 177.584 0.133 0.000 1.181 63 A CA 1.499 53.579 52.037 0.072 0.000 0.623 63 A CB -0.353 18.684 19.000 0.061 0.000 0.818 63 A HN 0.146 nan 8.150 nan 0.000 0.443 64 E N -0.791 119.490 120.200 0.134 0.000 2.208 64 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 64 E C 2.022 178.742 176.600 0.199 0.000 0.988 64 E CA 1.089 57.615 56.400 0.211 0.000 0.828 64 E CB -0.021 29.764 29.700 0.141 0.000 0.763 64 E HN 0.656 nan 8.360 nan 0.000 0.478 65 K N 0.721 121.190 120.400 0.116 0.000 2.062 65 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 65 K C 1.998 178.657 176.600 0.098 0.000 1.051 65 K CA 0.749 57.086 56.287 0.083 0.000 0.941 65 K CB 0.051 32.574 32.500 0.038 0.000 0.719 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.277 121.545 121.223 0.075 0.000 2.046 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 66 L C 2.442 179.453 176.870 0.235 0.000 1.077 66 L CA 1.017 55.870 54.840 0.022 0.000 0.747 66 L CB -0.588 41.363 42.059 -0.180 0.000 0.896 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 F N 1.672 121.709 119.950 0.145 0.000 2.095 67 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 67 F C 2.470 178.449 175.800 0.299 0.000 1.104 67 F CA 1.536 59.690 58.000 0.255 0.000 1.232 67 F CB -0.600 38.540 39.000 0.233 0.000 0.987 67 F HN 0.114 nan 8.300 nan 0.000 0.475 68 N N 0.480 119.309 118.700 0.215 0.000 2.104 68 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 68 N C 1.877 177.461 175.510 0.123 0.000 1.024 68 N CA 1.596 54.735 53.050 0.147 0.000 0.853 68 N CB -0.537 38.001 38.487 0.086 0.000 1.008 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.252 120.126 119.800 0.123 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.025 177.097 176.000 0.121 0.000 0.978 69 Q CA 1.116 56.979 55.803 0.100 0.000 0.844 69 Q CB 0.006 28.793 28.738 0.082 0.000 0.898 69 Q HN 0.362 nan 8.270 nan 0.000 0.426 70 D N -0.183 120.337 120.400 0.198 0.000 2.183 70 D HA -0.089 4.550 4.640 -0.001 0.000 0.203 70 D C 1.950 178.391 176.300 0.235 0.000 0.969 70 D CA 0.718 54.851 54.000 0.222 0.000 0.842 70 D CB 0.019 41.013 40.800 0.323 0.000 0.957 70 D HN 0.051 nan 8.370 nan 0.000 0.484 71 V N 1.093 121.096 119.914 0.150 0.000 2.358 71 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 71 V C 2.135 178.218 176.094 -0.018 0.000 1.047 71 V CA 1.640 63.913 62.300 -0.045 0.000 1.035 71 V CB -0.395 31.077 31.823 -0.585 0.000 0.658 71 V HN 0.054 nan 8.190 nan 0.000 0.452 72 D N 0.402 120.814 120.400 0.020 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.143 178.450 176.300 0.012 0.000 0.994 72 D CA 1.737 55.752 54.000 0.024 0.000 0.830 72 D CB -0.181 40.646 40.800 0.045 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.406 123.242 122.820 0.026 0.000 1.902 73 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 73 A C 2.358 179.937 177.584 -0.009 0.000 1.181 73 A CA 2.383 54.425 52.037 0.007 0.000 0.623 73 A CB -1.090 17.916 19.000 0.011 0.000 0.818 73 A HN 0.320 nan 8.150 nan 0.000 0.443 74 A N -0.476 122.353 122.820 0.016 0.000 1.865 74 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 74 A C 2.248 179.805 177.584 -0.045 0.000 1.191 74 A CA 1.966 54.011 52.037 0.012 0.000 0.623 74 A CB -1.163 17.905 19.000 0.114 0.000 0.826 74 A HN 0.437 nan 8.150 nan 0.000 0.444 75 V N -0.178 119.699 119.914 -0.062 0.000 2.282 75 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 75 V C 2.697 178.691 176.094 -0.167 0.000 1.057 75 V CA 2.541 64.757 62.300 -0.141 0.000 1.032 75 V CB -0.833 30.934 31.823 -0.093 0.000 0.645 75 V HN 0.542 nan 8.190 nan 0.000 0.447 76 R N 0.072 120.516 120.500 -0.094 0.000 2.096 76 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 76 R C 2.442 178.691 176.300 -0.084 0.000 1.127 76 R CA 1.472 57.525 56.100 -0.079 0.000 0.968 76 R CB -0.912 29.363 30.300 -0.042 0.000 0.861 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 0.519 109.274 108.800 -0.074 0.000 2.422 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 77 G C 1.405 176.252 174.900 -0.088 0.000 1.146 77 G CA 0.642 45.702 45.100 -0.066 0.000 0.769 77 G HN 0.198 nan 8.290 nan 0.000 0.547 78 I N 0.345 120.832 120.570 -0.138 0.000 2.226 78 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 78 I C 2.523 178.531 176.117 -0.181 0.000 1.100 78 I CA 0.775 61.967 61.300 -0.181 0.000 1.374 78 I CB -0.093 37.695 38.000 -0.352 0.000 1.057 78 I HN 0.122 nan 8.210 nan 0.000 0.413 79 L N -0.258 120.842 121.223 -0.206 0.000 2.291 79 L HA -0.091 4.248 4.340 -0.001 0.000 0.214 79 L C 2.363 179.192 176.870 -0.070 0.000 1.120 79 L CA 0.902 55.658 54.840 -0.140 0.000 0.799 79 L CB -0.484 41.498 42.059 -0.128 0.000 0.925 79 L HN 0.124 nan 8.230 nan 0.000 0.446 80 R N -0.352 120.110 120.500 -0.064 0.000 2.300 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 80 R C 0.590 176.873 176.300 -0.029 0.000 0.920 80 R CA -0.112 55.965 56.100 -0.038 0.000 1.046 80 R CB 0.056 30.334 30.300 -0.035 0.000 0.984 80 R HN 0.246 nan 8.270 nan 0.000 0.493 81 N N 0.505 119.185 118.700 -0.034 0.000 2.434 81 N HA 0.080 4.819 4.740 -0.001 0.000 0.272 81 N C 0.389 175.894 175.510 -0.008 0.000 1.040 81 N CA 0.103 53.141 53.050 -0.020 0.000 0.956 81 N CB 1.785 40.259 38.487 -0.022 0.000 1.108 81 N HN 0.006 nan 8.380 nan 0.000 0.481 82 A N 4.408 127.227 122.820 -0.002 0.000 1.969 82 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 82 A C 1.710 179.301 177.584 0.011 0.000 1.169 82 A CA 1.391 53.430 52.037 0.005 0.000 0.635 82 A CB -0.045 18.957 19.000 0.003 0.000 0.810 82 A HN 0.798 nan 8.150 nan 0.000 0.445 83 K N -0.226 120.180 120.400 0.011 0.000 2.211 83 K HA 0.255 4.574 4.320 -0.001 0.000 0.201 83 K C 1.491 178.106 176.600 0.026 0.000 1.052 83 K CA 0.790 57.087 56.287 0.017 0.000 0.973 83 K CB -0.249 32.262 32.500 0.018 0.000 0.766 83 K HN 0.407 nan 8.250 nan 0.000 0.466 84 L N 1.050 122.286 121.223 0.021 0.000 2.168 84 L HA 0.090 4.429 4.340 -0.001 0.000 0.203 84 L C 2.548 179.458 176.870 0.066 0.000 1.078 84 L CA 0.688 55.549 54.840 0.035 0.000 0.780 84 L CB -0.290 41.775 42.059 0.009 0.000 0.939 84 L HN 0.098 nan 8.230 nan 0.000 0.451 85 K N 0.612 121.036 120.400 0.039 0.000 2.074 85 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 85 K C -0.609 176.064 176.600 0.121 0.000 1.048 85 K CA 1.659 57.985 56.287 0.065 0.000 0.926 85 K CB -0.697 31.819 32.500 0.027 0.000 0.713 85 K HN 0.182 nan 8.250 nan 0.000 0.444 86 P HA -0.110 nan 4.420 nan 0.000 0.216 86 P C 1.493 178.849 177.300 0.092 0.000 1.153 86 P CA 0.997 64.143 63.100 0.076 0.000 0.844 86 P CB -0.024 31.703 31.700 0.045 0.000 0.787 87 V N -0.879 119.094 119.914 0.100 0.000 2.295 87 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 87 V C 2.517 178.694 176.094 0.139 0.000 1.049 87 V CA 1.805 64.166 62.300 0.102 0.000 1.024 87 V CB -1.585 30.292 31.823 0.089 0.000 0.648 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.455 121.786 120.300 0.052 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.416 178.347 175.900 0.052 0.000 1.154 88 Y CA 2.200 60.334 58.100 0.057 0.000 1.149 88 Y CB -0.330 38.154 38.460 0.040 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.892 119.618 120.400 0.184 0.000 2.178 89 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 89 D C 2.402 178.714 176.300 0.020 0.000 0.980 89 D CA 1.519 55.574 54.000 0.092 0.000 0.842 89 D CB -0.426 40.440 40.800 0.110 0.000 0.948 89 D HN 0.501 nan 8.370 nan 0.000 0.472 90 S N -0.436 115.286 115.700 0.036 0.000 2.453 90 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 90 S C 1.096 175.721 174.600 0.042 0.000 1.005 90 S CA 0.103 58.326 58.200 0.038 0.000 0.949 90 S CB -0.249 62.980 63.200 0.049 0.000 0.774 90 S HN 0.111 nan 8.310 nan 0.000 0.510 91 L N 2.483 123.705 121.223 -0.001 0.000 2.421 91 L HA 0.418 4.757 4.340 -0.001 0.000 0.263 91 L C 0.359 177.185 176.870 -0.074 0.000 1.122 91 L CA -0.931 53.912 54.840 0.005 0.000 0.804 91 L CB 0.492 42.538 42.059 -0.023 0.000 1.150 91 L HN 0.319 nan 8.230 nan 0.000 0.457 92 D N 0.505 120.866 120.400 -0.064 0.000 2.393 92 D HA 0.234 4.874 4.640 -0.001 0.000 0.246 92 D C 0.891 177.101 176.300 -0.152 0.000 1.275 92 D CA -0.052 53.889 54.000 -0.099 0.000 0.979 92 D CB 0.800 41.536 40.800 -0.106 0.000 1.101 92 D HN 0.536 nan 8.370 nan 0.000 0.505 93 A N -0.068 122.679 122.820 -0.123 0.000 1.969 93 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 93 A C 2.127 179.620 177.584 -0.150 0.000 1.169 93 A CA 1.206 53.179 52.037 -0.107 0.000 0.635 93 A CB -0.909 18.075 19.000 -0.027 0.000 0.810 93 A HN 0.409 nan 8.150 nan 0.000 0.445 94 V N -0.102 119.650 119.914 -0.271 0.000 2.283 94 V HA -0.217 3.902 4.120 -0.001 0.000 0.243 94 V C 2.565 178.345 176.094 -0.523 0.000 1.039 94 V CA 2.031 63.994 62.300 -0.562 0.000 1.016 94 V CB -0.771 30.582 31.823 -0.783 0.000 0.650 94 V HN 0.513 nan 8.190 nan 0.000 0.449 95 R N -0.195 120.062 120.500 -0.404 0.000 2.127 95 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 95 R C 2.483 178.667 176.300 -0.194 0.000 1.134 95 R CA 1.388 57.304 56.100 -0.307 0.000 0.975 95 R CB -0.336 29.863 30.300 -0.168 0.000 0.865 95 R HN 0.512 nan 8.270 nan 0.000 0.447 96 R N 0.120 120.501 120.500 -0.199 0.000 2.092 96 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 96 R C 2.342 178.618 176.300 -0.039 0.000 1.119 96 R CA 1.254 57.246 56.100 -0.180 0.000 0.970 96 R CB -0.334 29.711 30.300 -0.425 0.000 0.864 96 R HN 0.185 nan 8.270 nan 0.000 0.440 97 A N 1.457 124.218 122.820 -0.099 0.000 1.933 97 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 97 A C 2.386 179.897 177.584 -0.122 0.000 1.175 97 A CA 1.715 53.727 52.037 -0.041 0.000 0.628 97 A CB -0.600 18.442 19.000 0.072 0.000 0.814 97 A HN 0.396 nan 8.150 nan 0.000 0.444 98 A N -0.709 121.917 122.820 -0.325 0.000 1.933 98 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 98 A C 2.111 179.535 177.584 -0.266 0.000 1.175 98 A CA 1.691 53.419 52.037 -0.515 0.000 0.628 98 A CB -0.535 17.658 19.000 -1.345 0.000 0.814 98 A HN 0.600 nan 8.150 nan 0.000 0.444 99 L N -0.062 121.152 121.223 -0.015 0.000 2.056 99 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 99 L C 2.235 179.182 176.870 0.128 0.000 1.078 99 L CA 1.658 56.640 54.840 0.236 0.000 0.749 99 L CB -0.389 41.874 42.059 0.340 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.415 120.222 120.570 0.113 0.000 2.226 100 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 100 I C 2.370 178.531 176.117 0.073 0.000 1.100 100 I CA 1.306 62.655 61.300 0.082 0.000 1.374 100 I CB -0.596 37.438 38.000 0.055 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.475 120.194 118.700 0.031 0.000 2.043 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.193 101 N C 1.978 177.563 175.510 0.126 0.000 1.037 101 N CA 1.838 54.923 53.050 0.059 0.000 0.851 101 N CB -0.162 38.347 38.487 0.036 0.000 1.027 101 N HN 0.252 nan 8.380 nan 0.000 0.422 102 M N 0.065 119.699 119.600 0.056 0.000 2.106 102 M HA -0.164 4.315 4.480 -0.001 0.000 0.259 102 M C 2.212 178.473 176.300 -0.065 0.000 1.068 102 M CA 1.217 56.466 55.300 -0.086 0.000 1.100 102 M CB -0.220 32.201 32.600 -0.298 0.000 1.351 102 M HN -0.016 nan 8.290 nan 0.000 0.404 103 V N -0.262 119.652 119.914 -0.000 0.000 2.343 103 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 103 V C 2.071 178.210 176.094 0.076 0.000 1.051 103 V CA 1.902 64.207 62.300 0.008 0.000 1.036 103 V CB -0.739 31.091 31.823 0.011 0.000 0.654 103 V HN 0.396 nan 8.190 nan 0.000 0.451 104 F N 0.367 120.310 119.950 -0.011 0.000 2.161 104 F HA -0.237 4.288 4.527 -0.002 0.000 0.300 104 F C 2.533 178.361 175.800 0.047 0.000 1.089 104 F CA 2.316 60.331 58.000 0.025 0.000 1.282 104 F CB -0.046 38.985 39.000 0.052 0.000 1.010 104 F HN 0.131 nan 8.300 nan 0.000 0.485 105 Q N -0.258 119.729 119.800 0.312 0.000 2.089 105 Q HA -0.003 4.336 4.340 -0.001 0.000 0.195 105 Q C 1.721 177.785 176.000 0.108 0.000 0.963 105 Q CA 1.150 57.100 55.803 0.246 0.000 0.834 105 Q CB -0.133 28.798 28.738 0.321 0.000 0.906 105 Q HN 0.391 nan 8.270 nan 0.000 0.452 106 A N 0.031 122.875 122.820 0.039 0.000 2.423 106 A HA 0.450 4.770 4.320 -0.001 0.000 0.246 106 A C 0.579 178.156 177.584 -0.013 0.000 1.278 106 A CA 0.553 52.594 52.037 0.006 0.000 0.903 106 A CB -0.095 18.845 19.000 -0.100 0.000 0.997 106 A HN 0.470 nan 8.150 nan 0.000 0.510 107 G N 0.004 108.784 108.800 -0.033 0.000 2.870 107 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.685 107 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.685 107 G C 0.486 175.366 174.900 -0.035 0.000 1.556 107 G CA 0.166 45.240 45.100 -0.042 0.000 1.042 107 G HN 0.487 nan 8.290 nan 0.000 0.592 108 E N 0.028 120.208 120.200 -0.035 0.000 2.110 108 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 108 E C 2.409 179.005 176.600 -0.007 0.000 0.988 108 E CA 2.038 58.421 56.400 -0.028 0.000 0.804 108 E CB -0.239 29.442 29.700 -0.032 0.000 0.745 108 E HN 0.641 nan 8.360 nan 0.000 0.458 109 T N 0.098 114.652 114.554 -0.000 0.000 2.777 109 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 109 T C 1.680 176.410 174.700 0.050 0.000 1.040 109 T CA 1.102 63.212 62.100 0.018 0.000 1.141 109 T CB -0.606 68.268 68.868 0.010 0.000 0.868 109 T HN 0.406 nan 8.240 nan 0.000 0.444 110 G N 1.543 110.375 108.800 0.053 0.000 2.545 110 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 110 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 110 G C 1.695 176.713 174.900 0.196 0.000 1.218 110 G CA 1.183 46.353 45.100 0.117 0.000 0.787 110 G HN 0.418 nan 8.290 nan 0.000 0.571 111 V N 1.842 121.771 119.914 0.025 0.000 2.287 111 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 111 V C 3.362 179.514 176.094 0.096 0.000 1.053 111 V CA 2.049 64.301 62.300 -0.080 0.000 1.027 111 V CB -1.074 30.609 31.823 -0.232 0.000 0.646 111 V HN 0.513 nan 8.190 nan 0.000 0.447 112 A N 0.527 123.385 122.820 0.063 0.000 2.084 112 A HA -0.130 4.189 4.320 -0.001 0.000 0.221 112 A C 2.235 179.882 177.584 0.104 0.000 1.161 112 A CA 1.790 53.866 52.037 0.064 0.000 0.653 112 A CB -0.926 18.093 19.000 0.032 0.000 0.802 112 A HN 0.591 nan 8.150 nan 0.000 0.457 113 G N -2.184 106.714 108.800 0.163 0.000 2.813 113 G HA2 0.162 4.122 3.960 -0.001 0.000 0.209 113 G HA3 0.162 4.122 3.960 -0.001 0.000 0.209 113 G C 0.347 175.296 174.900 0.082 0.000 1.150 113 G CA -0.096 45.069 45.100 0.109 0.000 0.785 113 G HN 0.370 nan 8.290 nan 0.000 0.535 114 F N 2.635 122.561 119.950 -0.039 0.000 2.783 114 F HA 0.204 4.730 4.527 -0.003 0.000 0.338 114 F C 2.030 177.805 175.800 -0.042 0.000 1.178 114 F CA -0.396 57.579 58.000 -0.042 0.000 1.343 114 F CB -0.626 38.330 39.000 -0.073 0.000 1.496 114 F HN -0.055 nan 8.300 nan 0.000 0.583 115 T N -0.875 113.718 114.554 0.065 0.000 2.597 115 T HA -0.294 4.055 4.350 -0.001 0.000 0.267 115 T C 1.988 176.700 174.700 0.020 0.000 1.053 115 T CA 1.915 64.035 62.100 0.033 0.000 1.165 115 T CB -0.147 68.723 68.868 0.003 0.000 0.863 115 T HN 0.342 nan 8.240 nan 0.000 0.427 116 N N 1.171 119.873 118.700 0.004 0.000 2.223 116 N HA -0.041 4.698 4.740 -0.001 0.000 0.185 116 N C 2.141 177.652 175.510 0.000 0.000 1.016 116 N CA 1.169 54.215 53.050 -0.006 0.000 0.863 116 N CB -0.482 37.994 38.487 -0.018 0.000 0.983 116 N HN 0.364 nan 8.380 nan 0.000 0.429 117 S N 1.168 116.890 115.700 0.036 0.000 2.387 117 S HA 0.103 4.572 4.470 -0.001 0.000 0.226 117 S C 2.184 176.763 174.600 -0.036 0.000 1.026 117 S CA 0.369 58.582 58.200 0.021 0.000 0.972 117 S CB -0.166 63.096 63.200 0.102 0.000 0.814 117 S HN 0.215 nan 8.310 nan 0.000 0.477 118 L N 1.453 122.672 121.223 -0.007 0.000 2.046 118 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 118 L C 2.734 179.582 176.870 -0.037 0.000 1.077 118 L CA 1.382 56.203 54.840 -0.030 0.000 0.747 118 L CB -0.500 41.564 42.059 0.007 0.000 0.896 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.483 120.964 120.500 -0.031 0.000 2.081 119 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 119 R C 2.258 178.513 176.300 -0.075 0.000 1.131 119 R CA 1.490 57.564 56.100 -0.043 0.000 0.960 119 R CB -0.179 30.101 30.300 -0.034 0.000 0.856 119 R HN 0.282 nan 8.270 nan 0.000 0.436 120 M N 0.472 120.023 119.600 -0.082 0.000 2.229 120 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 120 M C 2.152 178.346 176.300 -0.176 0.000 1.063 120 M CA 1.375 56.602 55.300 -0.121 0.000 1.114 120 M CB -0.028 32.517 32.600 -0.091 0.000 1.387 120 M HN 0.200 nan 8.290 nan 0.000 0.420 121 L N -0.559 120.587 121.223 -0.129 0.000 2.056 121 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 121 L C 2.585 179.389 176.870 -0.110 0.000 1.078 121 L CA 1.329 56.116 54.840 -0.089 0.000 0.749 121 L CB -0.603 41.413 42.059 -0.073 0.000 0.901 121 L HN 0.372 nan 8.230 nan 0.000 0.433 122 Q N -0.083 119.670 119.800 -0.079 0.000 2.170 122 Q HA -0.242 4.098 4.340 -0.001 0.000 0.203 122 Q C 2.018 177.940 176.000 -0.131 0.000 0.976 122 Q CA 1.424 57.191 55.803 -0.060 0.000 0.858 122 Q CB 0.113 28.830 28.738 -0.036 0.000 0.907 122 Q HN 0.531 nan 8.270 nan 0.000 0.433 123 Q N -0.215 119.472 119.800 -0.189 0.000 2.444 123 Q HA -0.018 4.321 4.340 -0.001 0.000 0.206 123 Q C -0.325 175.446 176.000 -0.381 0.000 0.948 123 Q CA 0.369 56.039 55.803 -0.222 0.000 0.946 123 Q CB 0.395 29.022 28.738 -0.185 0.000 1.027 123 Q HN 0.232 nan 8.270 nan 0.000 0.513 124 K N 0.049 120.059 120.400 -0.649 0.000 3.230 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.285 124 K C -0.663 175.070 176.600 -1.443 0.000 1.196 124 K CA 0.539 55.975 56.287 -1.417 0.000 0.838 124 K CB -1.397 30.591 32.500 -0.853 0.000 1.262 124 K HN 0.235 nan 8.250 nan 0.000 0.492 125 R N 0.504 120.499 120.500 -0.842 0.000 3.235 125 R HA 0.100 4.439 4.340 -0.001 0.000 0.232 125 R C 0.741 176.842 176.300 -0.331 0.000 1.475 125 R CA -0.350 55.450 56.100 -0.500 0.000 1.405 125 R CB -0.230 29.911 30.300 -0.264 0.000 1.266 125 R HN 0.259 nan 8.270 nan 0.000 0.650 126 W N 0.998 122.298 121.300 -0.001 0.000 2.317 126 W HA -0.217 4.443 4.660 0.000 0.000 0.318 126 W C 1.181 177.712 176.519 0.019 0.000 1.227 126 W CA 0.803 58.157 57.345 0.015 0.000 1.269 126 W CB -0.179 29.301 29.460 0.032 0.000 1.155 126 W HN 0.393 nan 8.180 nan 0.000 0.484 127 D N 0.162 120.697 120.400 0.225 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 127 D C 1.756 178.104 176.300 0.081 0.000 0.987 127 D CA 1.682 55.763 54.000 0.136 0.000 0.829 127 D CB -0.537 40.321 40.800 0.097 0.000 0.961 127 D HN 0.293 nan 8.370 nan 0.000 0.460 128 E N 0.369 120.592 120.200 0.038 0.000 2.150 128 E HA -0.031 4.319 4.350 -0.001 0.000 0.193 128 E C 2.041 178.653 176.600 0.019 0.000 0.985 128 E CA 0.934 57.340 56.400 0.011 0.000 0.814 128 E CB -0.059 29.627 29.700 -0.024 0.000 0.752 128 E HN 0.235 nan 8.360 nan 0.000 0.466 129 A N 1.393 124.231 122.820 0.031 0.000 1.930 129 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 129 A C 2.372 179.997 177.584 0.069 0.000 1.175 129 A CA 1.461 53.514 52.037 0.026 0.000 0.627 129 A CB -0.609 18.398 19.000 0.011 0.000 0.815 129 A HN 0.287 nan 8.150 nan 0.000 0.443 130 A N -0.439 122.448 122.820 0.112 0.000 1.877 130 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 130 A C 2.244 179.868 177.584 0.068 0.000 1.186 130 A CA 1.856 53.972 52.037 0.131 0.000 0.620 130 A CB -1.030 18.058 19.000 0.146 0.000 0.822 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 V N 1.156 121.092 119.914 0.036 0.000 2.255 131 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 131 V C 2.532 178.621 176.094 -0.008 0.000 1.051 131 V CA 2.231 64.526 62.300 -0.007 0.000 1.018 131 V CB -0.935 30.885 31.823 -0.004 0.000 0.641 131 V HN 0.739 nan 8.190 nan 0.000 0.445 132 N N 0.056 118.768 118.700 0.019 0.000 2.166 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 132 N C 1.824 177.388 175.510 0.090 0.000 1.019 132 N CA 1.409 54.478 53.050 0.031 0.000 0.856 132 N CB -0.092 38.412 38.487 0.028 0.000 0.993 132 N HN 0.437 nan 8.380 nan 0.000 0.426 133 L N 0.600 121.911 121.223 0.146 0.000 2.275 133 L HA -0.058 4.281 4.340 -0.001 0.000 0.215 133 L C 2.396 179.448 176.870 0.304 0.000 1.119 133 L CA 0.782 55.817 54.840 0.326 0.000 0.790 133 L CB -0.250 42.051 42.059 0.403 0.000 0.919 133 L HN 0.151 nan 8.230 nan 0.000 0.443 134 A N -0.641 122.184 122.820 0.009 0.000 2.119 134 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 134 A C 1.298 178.736 177.584 -0.244 0.000 1.153 134 A CA 0.670 52.470 52.037 -0.394 0.000 0.692 134 A CB -0.164 18.381 19.000 -0.759 0.000 0.799 134 A HN 0.221 nan 8.150 nan 0.000 0.458 135 K N 1.870 122.242 120.400 -0.047 0.000 2.502 135 K HA 0.225 4.544 4.320 -0.001 0.000 0.244 135 K C -0.595 176.042 176.600 0.063 0.000 1.249 135 K CA 0.239 56.523 56.287 -0.004 0.000 1.193 135 K CB -0.209 32.283 32.500 -0.013 0.000 1.674 135 K HN 0.514 nan 8.250 nan 0.000 0.302 136 S N -1.038 114.756 115.700 0.156 0.000 2.570 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.270 136 S C 0.634 175.393 174.600 0.266 0.000 1.149 136 S CA -1.122 57.202 58.200 0.207 0.000 0.837 136 S CB 2.216 65.660 63.200 0.406 0.000 1.124 136 S HN 0.502 nan 8.310 nan 0.000 0.465 137 R N 0.060 120.690 120.500 0.217 0.000 2.091 137 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 137 R C 1.900 178.383 176.300 0.305 0.000 1.136 137 R CA 2.111 58.338 56.100 0.212 0.000 0.959 137 R CB -0.571 29.831 30.300 0.170 0.000 0.856 137 R HN 0.812 nan 8.270 nan 0.000 0.437 138 W N 0.693 122.127 121.300 0.224 0.000 2.305 138 W HA -0.328 4.332 4.660 0.000 0.000 0.308 138 W C 1.829 178.484 176.519 0.226 0.000 1.226 138 W CA 2.028 59.520 57.345 0.246 0.000 1.253 138 W CB -0.785 28.889 29.460 0.357 0.000 1.146 138 W HN 0.250 nan 8.180 nan 0.000 0.507 139 Y N 1.497 121.784 120.300 -0.020 0.000 2.220 139 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 139 Y C 2.178 177.979 175.900 -0.164 0.000 1.129 139 Y CA 2.643 60.552 58.100 -0.318 0.000 1.161 139 Y CB -0.977 37.417 38.460 -0.110 0.000 0.997 139 Y HN 0.014 nan 8.280 nan 0.000 0.522 140 N N -0.449 118.319 118.700 0.112 0.000 2.166 140 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 140 N C 1.663 177.128 175.510 -0.074 0.000 1.019 140 N CA 1.435 54.498 53.050 0.022 0.000 0.856 140 N CB -0.077 38.479 38.487 0.115 0.000 0.993 140 N HN 0.364 nan 8.380 nan 0.000 0.426 141 Q N -0.425 119.350 119.800 -0.042 0.000 2.096 141 Q HA 0.034 4.373 4.340 -0.001 0.000 0.197 141 Q C 0.598 176.536 176.000 -0.103 0.000 0.964 141 Q CA 1.140 56.918 55.803 -0.042 0.000 0.838 141 Q CB -0.067 28.689 28.738 0.030 0.000 0.906 141 Q HN 0.451 nan 8.270 nan 0.000 0.444 142 T N -1.783 112.661 114.554 -0.184 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.259 172.196 174.700 -0.410 0.000 1.640 142 T CA -1.560 60.407 62.100 -0.221 0.000 1.631 142 T CB 1.254 70.048 68.868 -0.122 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.217 178.220 177.300 -0.494 0.000 1.153 143 P CA 1.166 63.818 63.100 -0.747 0.000 0.853 143 P CB 0.205 31.492 31.700 -0.690 0.000 0.788 144 N N -0.439 118.083 118.700 -0.297 0.000 2.188 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 144 N C 2.016 177.417 175.510 -0.181 0.000 1.018 144 N CA 0.771 53.698 53.050 -0.204 0.000 0.858 144 N CB -0.669 37.732 38.487 -0.144 0.000 0.989 144 N HN 0.207 nan 8.380 nan 0.000 0.426 145 R N 0.986 121.382 120.500 -0.172 0.000 2.062 145 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 145 R C 2.007 178.237 176.300 -0.117 0.000 1.136 145 R CA 1.315 57.361 56.100 -0.091 0.000 0.948 145 R CB -0.296 30.000 30.300 -0.008 0.000 0.845 145 R HN 0.117 nan 8.270 nan 0.000 0.430 146 A N 1.534 124.134 122.820 -0.367 0.000 1.927 146 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 146 A C 2.139 179.623 177.584 -0.167 0.000 1.185 146 A CA 1.977 53.630 52.037 -0.641 0.000 0.639 146 A CB -0.573 17.744 19.000 -1.138 0.000 0.820 146 A HN 0.421 nan 8.150 nan 0.000 0.451 147 K N -0.824 119.504 120.400 -0.121 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.376 178.983 176.600 0.012 0.000 1.048 147 K CA 1.550 57.850 56.287 0.022 0.000 0.928 147 K CB -0.148 32.333 32.500 -0.032 0.000 0.713 147 K HN 0.467 nan 8.250 nan 0.000 0.442 148 R N -0.173 120.295 120.500 -0.054 0.000 2.075 148 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 148 R C 2.242 178.593 176.300 0.085 0.000 1.126 148 R CA 1.328 57.363 56.100 -0.107 0.000 0.963 148 R CB -0.289 29.808 30.300 -0.338 0.000 0.858 148 R HN 0.055 nan 8.270 nan 0.000 0.435 149 V N 1.447 121.471 119.914 0.184 0.000 2.295 149 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 149 V C 2.272 178.489 176.094 0.205 0.000 1.049 149 V CA 1.716 64.156 62.300 0.233 0.000 1.024 149 V CB -0.371 31.707 31.823 0.424 0.000 0.648 149 V HN 0.262 nan 8.190 nan 0.000 0.447 150 I N -0.016 120.760 120.570 0.344 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 150 I C 2.525 178.788 176.117 0.243 0.000 1.100 150 I CA 1.876 63.412 61.300 0.394 0.000 1.374 150 I CB -0.618 37.580 38.000 0.330 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.119 114.515 114.554 0.133 0.000 2.788 151 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 151 T C 1.880 176.588 174.700 0.013 0.000 1.044 151 T CA 1.905 64.045 62.100 0.066 0.000 1.139 151 T CB -0.305 68.580 68.868 0.028 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.386 115.929 114.554 -0.018 0.000 2.746 152 T HA 0.014 4.363 4.350 -0.001 0.000 0.267 152 T C 1.577 176.133 174.700 -0.240 0.000 1.039 152 T CA 1.007 63.004 62.100 -0.172 0.000 1.142 152 T CB -0.476 68.267 68.868 -0.208 0.000 0.866 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.841 120.743 119.950 -0.079 0.000 2.206 153 F HA 0.081 4.608 4.527 -0.001 0.000 0.298 153 F C 2.777 178.468 175.800 -0.182 0.000 1.090 153 F CA 0.616 58.547 58.000 -0.116 0.000 1.323 153 F CB -0.068 38.970 39.000 0.064 0.000 1.028 153 F HN -0.064 nan 8.300 nan 0.000 0.492 154 R N 0.175 120.762 120.500 0.145 0.000 2.081 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 154 R C 2.230 178.464 176.300 -0.110 0.000 1.131 154 R CA 2.104 58.261 56.100 0.094 0.000 0.960 154 R CB -0.389 29.983 30.300 0.120 0.000 0.856 154 R HN 0.360 nan 8.270 nan 0.000 0.436 155 T N -4.719 109.739 114.554 -0.159 0.000 3.039 155 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 155 T C 1.326 175.840 174.700 -0.309 0.000 1.052 155 T CA 0.615 62.599 62.100 -0.194 0.000 1.125 155 T CB 0.606 69.411 68.868 -0.106 0.000 0.908 155 T HN 0.392 nan 8.240 nan 0.000 0.473 156 G N 1.637 110.205 108.800 -0.386 0.000 2.143 156 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.248 156 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.248 156 G C 0.251 174.914 174.900 -0.395 0.000 0.991 156 G CA 0.794 45.630 45.100 -0.440 0.000 0.689 156 G HN 1.261 nan 8.290 nan 0.000 0.522 157 T N -4.412 109.939 114.554 -0.339 0.000 2.910 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 157 T C 0.352 174.860 174.700 -0.320 0.000 1.050 157 T CA -0.485 61.443 62.100 -0.287 0.000 1.011 157 T CB 1.391 70.198 68.868 -0.100 0.000 1.195 157 T HN 0.309 nan 8.240 nan 0.000 0.540 158 W N 0.357 121.659 121.300 0.004 0.000 3.325 158 W HA 0.261 4.921 4.660 -0.001 0.000 0.370 158 W C 0.860 177.445 176.519 0.111 0.000 1.169 158 W CA -0.571 56.814 57.345 0.066 0.000 1.874 158 W CB 0.003 29.482 29.460 0.031 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.896 121.420 120.400 0.208 0.000 2.172 159 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 159 D C 2.203 178.569 176.300 0.110 0.000 0.999 159 D CA 1.825 55.906 54.000 0.136 0.000 0.856 159 D CB -0.563 40.272 40.800 0.059 0.000 0.934 159 D HN 0.218 nan 8.370 nan 0.000 0.453 160 A N -0.606 122.267 122.820 0.089 0.000 2.119 160 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 160 A C 1.348 178.785 177.584 -0.244 0.000 1.153 160 A CA 0.746 52.725 52.037 -0.097 0.000 0.692 160 A CB -0.524 18.371 19.000 -0.176 0.000 0.799 160 A HN 0.276 nan 8.150 nan 0.000 0.458 161 Y N -1.007 119.359 120.300 0.110 0.000 2.458 161 Y HA 0.242 4.791 4.550 -0.002 0.000 0.256 161 Y C 1.264 177.197 175.900 0.055 0.000 1.159 161 Y CA 0.039 58.193 58.100 0.090 0.000 1.261 161 Y CB 0.470 39.014 38.460 0.141 0.000 1.119 161 Y HN 0.010 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.166 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.101 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543