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 2fsu_1_A DATA FIRST_RESID 12 DATA SEQUENCE QDAQHSFRRL LKAXSEPGVI VALHQLKRGW QPLNIATTSV LLTLADNDTP DATA SEQUENCE VWLSTPLNND IVNQSLRFHT NAPLVSQPEQ ATFAVTDEAI SSEQLNALSX DATA SEQUENCE XXXXXXXXGA TLILQVASLS GGRXLRLTGX XXXEERXIAP QLPECILHEL DATA SEQUENCE TERPHPFPLG IDLILTCGER LLAIPRTTHV EVC 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.884 176.000 -0.193 0.000 1.003 12 Q CA 0.000 55.621 55.803 -0.304 0.000 1.022 12 Q CB 0.000 28.449 28.738 -0.482 0.000 1.108 13 D N 0.396 120.734 120.400 -0.104 0.000 2.371 13 D HA 0.580 5.227 4.640 0.012 0.000 0.242 13 D C 1.442 177.707 176.300 -0.059 0.000 1.218 13 D CA 0.327 54.301 54.000 -0.043 0.000 0.945 13 D CB 0.767 41.579 40.800 0.020 0.000 1.137 13 D HN 1.093 nan 8.370 nan 0.000 0.464 14 A N 0.089 122.881 122.820 -0.047 0.000 1.933 14 A HA -0.247 4.081 4.320 0.012 0.000 0.218 14 A C 2.042 179.508 177.584 -0.196 0.000 1.175 14 A CA 1.597 53.508 52.037 -0.211 0.000 0.628 14 A CB -0.804 18.276 19.000 0.133 0.000 0.814 14 A HN 0.524 nan 8.150 nan 0.000 0.444 15 Q N -1.023 118.951 119.800 0.290 0.000 2.124 15 Q HA -0.142 4.206 4.340 0.012 0.000 0.202 15 Q C 2.021 178.154 176.000 0.221 0.000 0.977 15 Q CA 1.582 57.673 55.803 0.479 0.000 0.850 15 Q CB -0.571 28.314 28.738 0.246 0.000 0.901 15 Q HN 0.832 nan 8.270 nan 0.000 0.429 16 H N -0.198 118.879 119.070 0.013 0.000 2.290 16 H HA -0.082 4.481 4.556 0.012 0.000 0.298 16 H C 1.880 177.148 175.328 -0.100 0.000 1.087 16 H CA 1.897 57.924 56.048 -0.035 0.000 1.291 16 H CB 0.208 29.938 29.762 -0.054 0.000 1.369 16 H HN 0.214 nan 8.280 nan 0.000 0.492 17 S N 0.322 115.975 115.700 -0.077 0.000 2.359 17 S HA -0.159 4.319 4.470 0.012 0.000 0.224 17 S C 2.077 176.538 174.600 -0.231 0.000 1.035 17 S CA 1.551 59.612 58.200 -0.231 0.000 1.018 17 S CB -0.535 62.405 63.200 -0.433 0.000 0.876 17 S HN 0.292 nan 8.310 nan 0.000 0.448 18 F N 1.659 121.610 119.950 0.001 0.000 2.134 18 F HA -0.037 4.496 4.527 0.011 0.000 0.299 18 F C 2.515 178.300 175.800 -0.026 0.000 1.097 18 F CA 0.912 58.905 58.000 -0.012 0.000 1.264 18 F CB -0.634 38.361 39.000 -0.008 0.000 1.001 18 F HN 0.054 nan 8.300 nan 0.000 0.479 19 R N -0.175 120.395 120.500 0.117 0.000 2.092 19 R HA -0.086 4.261 4.340 0.012 0.000 0.231 19 R C 2.301 178.589 176.300 -0.020 0.000 1.119 19 R CA 0.840 56.952 56.100 0.021 0.000 0.970 19 R CB -0.219 30.042 30.300 -0.064 0.000 0.864 19 R HN 0.106 nan 8.270 nan 0.000 0.440 20 R N 0.703 121.174 120.500 -0.048 0.000 2.092 20 R HA -0.069 4.279 4.340 0.012 0.000 0.231 20 R C 2.153 178.450 176.300 -0.006 0.000 1.119 20 R CA 0.804 56.883 56.100 -0.034 0.000 0.970 20 R CB -0.923 29.369 30.300 -0.014 0.000 0.864 20 R HN 0.173 nan 8.270 nan 0.000 0.440 21 L N 0.667 121.892 121.223 0.004 0.000 2.072 21 L HA -0.004 4.344 4.340 0.012 0.000 0.205 21 L C 2.054 178.946 176.870 0.037 0.000 1.079 21 L CA 1.410 56.261 54.840 0.018 0.000 0.752 21 L CB -0.552 41.522 42.059 0.024 0.000 0.906 21 L HN 0.084 nan 8.230 nan 0.000 0.436 22 L N -0.296 120.957 121.223 0.051 0.000 2.042 22 L HA -0.287 4.060 4.340 0.012 0.000 0.210 22 L C 2.678 179.563 176.870 0.025 0.000 1.076 22 L CA 1.963 56.829 54.840 0.043 0.000 0.749 22 L CB -0.500 41.586 42.059 0.046 0.000 0.893 22 L HN 0.411 nan 8.230 nan 0.000 0.432 23 K N 0.281 120.689 120.400 0.012 0.000 2.025 23 K HA -0.092 4.235 4.320 0.012 0.000 0.207 23 K C 1.190 177.796 176.600 0.009 0.000 1.049 23 K CA 0.874 57.164 56.287 0.004 0.000 0.933 23 K CB -0.025 32.470 32.500 -0.008 0.000 0.714 23 K HN 0.243 nan 8.250 nan 0.000 0.438 27 E N 2.073 122.281 120.200 0.015 0.000 3.108 27 E HA 0.292 4.650 4.350 0.012 0.000 0.228 27 E C -3.060 173.548 176.600 0.014 0.000 1.176 27 E CA -1.842 54.566 56.400 0.013 0.000 0.881 27 E CB 1.343 31.049 29.700 0.009 0.000 1.354 27 E HN 0.143 nan 8.360 nan 0.000 0.400 28 P HA -0.067 nan 4.420 nan 0.000 0.262 28 P C 0.973 178.281 177.300 0.014 0.000 1.182 28 P CA 1.198 64.309 63.100 0.018 0.000 0.761 28 P CB 0.713 32.426 31.700 0.022 0.000 0.795 29 G N 1.805 110.612 108.800 0.012 0.000 2.268 29 G HA2 -0.261 3.707 3.960 0.012 0.000 0.240 29 G HA3 -0.261 3.707 3.960 0.012 0.000 0.240 29 G C 0.287 175.190 174.900 0.006 0.000 1.010 29 G CA -0.011 45.094 45.100 0.008 0.000 0.618 29 G HN 0.676 nan 8.290 nan 0.000 0.516 30 V N 2.466 122.384 119.914 0.006 0.000 2.599 30 V HA 0.443 4.571 4.120 0.012 0.000 0.300 30 V C 0.840 176.936 176.094 0.002 0.000 1.034 30 V CA 0.007 62.309 62.300 0.004 0.000 1.115 30 V CB 0.548 32.374 31.823 0.004 0.000 0.934 30 V HN 0.311 nan 8.190 nan 0.000 0.485 31 I N 7.518 128.088 120.570 -0.001 0.000 2.365 31 I HA 0.444 4.621 4.170 0.012 0.000 0.291 31 I C 0.069 176.184 176.117 -0.003 0.000 1.004 31 I CA -0.226 61.072 61.300 -0.004 0.000 1.311 31 I CB 1.482 39.478 38.000 -0.007 0.000 1.401 31 I HN 0.617 nan 8.210 nan 0.000 0.491 32 V N 2.922 122.833 119.914 -0.004 0.000 3.113 32 V HA 0.961 5.088 4.120 0.012 0.000 0.316 32 V C -0.337 175.755 176.094 -0.004 0.000 1.125 32 V CA -0.804 61.496 62.300 -0.000 0.000 1.026 32 V CB 1.802 33.626 31.823 0.001 0.000 1.080 32 V HN 0.766 nan 8.190 nan 0.000 0.444 33 A N 2.843 125.669 122.820 0.009 0.000 2.331 33 A HA 0.873 5.200 4.320 0.012 0.000 0.320 33 A C -0.822 176.775 177.584 0.022 0.000 1.138 33 A CA -0.684 51.353 52.037 0.001 0.000 0.790 33 A CB 0.895 19.895 19.000 -0.001 0.000 1.206 33 A HN 0.931 nan 8.150 nan 0.000 0.470 34 L N 2.826 124.045 121.223 -0.006 0.000 2.356 34 L HA 0.457 4.804 4.340 0.012 0.000 0.277 34 L C -0.855 176.023 176.870 0.013 0.000 0.996 34 L CA -0.612 54.225 54.840 -0.006 0.000 0.822 34 L CB 1.946 43.970 42.059 -0.059 0.000 1.256 34 L HN 0.933 nan 8.230 nan 0.000 0.413 35 H N 2.386 121.373 119.070 -0.138 0.000 2.538 35 H HA 0.169 4.732 4.556 0.012 0.000 0.239 35 H C 0.151 175.370 175.328 -0.181 0.000 1.401 35 H CA -0.248 55.705 56.048 -0.159 0.000 1.499 35 H CB 0.848 30.528 29.762 -0.137 0.000 1.624 35 H HN 0.639 nan 8.280 nan 0.000 0.524 36 Q N 2.062 121.751 119.800 -0.185 0.000 2.451 36 Q HA 0.151 4.498 4.340 0.012 0.000 0.206 36 Q C -0.490 175.341 176.000 -0.282 0.000 0.947 36 Q CA 0.408 56.058 55.803 -0.255 0.000 0.937 36 Q CB 0.299 28.889 28.738 -0.246 0.000 1.025 36 Q HN 0.466 nan 8.270 nan 0.000 0.511 37 L N -6.528 114.518 121.223 -0.294 0.000 2.502 37 L HA 0.570 4.917 4.340 0.012 0.000 0.253 37 L C 0.345 177.088 176.870 -0.212 0.000 1.070 37 L CA -0.483 54.203 54.840 -0.257 0.000 0.871 37 L CB 0.209 42.148 42.059 -0.201 0.000 1.487 37 L HN -0.412 nan 8.230 nan 0.000 0.408 38 K N -0.828 119.521 120.400 -0.084 0.000 2.305 38 K HA 0.690 5.018 4.320 0.012 0.000 0.199 38 K C 0.982 177.687 176.600 0.175 0.000 1.047 38 K CA 1.532 57.899 56.287 0.134 0.000 0.976 38 K CB -0.561 nan 32.500 nan 0.000 0.765 38 K HN 1.105 nan 8.250 nan 0.000 0.474 39 R N -0.393 120.135 120.500 0.045 0.000 2.698 39 R HA 0.681 5.028 4.340 0.012 0.000 0.275 39 R C 0.395 176.640 176.300 -0.092 0.000 1.001 39 R CA -0.307 55.792 56.100 -0.001 0.000 0.896 39 R CB 0.537 30.851 30.300 0.023 0.000 1.218 39 R HN 0.740 nan 8.270 nan 0.000 0.462 40 G N 0.196 108.924 108.800 -0.119 0.000 2.599 40 G HA2 0.454 4.422 3.960 0.012 0.000 0.264 40 G HA3 0.454 4.422 3.960 0.012 0.000 0.264 40 G C -0.593 174.264 174.900 -0.072 0.000 1.200 40 G CA -0.505 44.456 45.100 -0.232 0.000 0.896 40 G HN 0.610 nan 8.290 nan 0.000 0.536 41 W N 1.347 122.639 121.300 -0.013 0.000 2.081 41 W HA 0.260 4.925 4.660 0.010 0.000 0.433 41 W C 0.332 176.848 176.519 -0.006 0.000 0.876 41 W CA -0.990 56.356 57.345 0.002 0.000 1.631 41 W CB -0.664 28.806 29.460 0.017 0.000 1.757 41 W HN 0.299 nan 8.180 nan 0.000 0.298 42 Q N 3.362 123.259 119.800 0.161 0.000 2.286 42 Q HA -0.039 4.309 4.340 0.012 0.000 0.290 42 Q C -0.894 175.150 176.000 0.073 0.000 1.049 42 Q CA -0.481 55.370 55.803 0.079 0.000 0.923 42 Q CB 0.698 29.465 28.738 0.049 0.000 1.183 42 Q HN 0.279 nan 8.270 nan 0.000 0.383 43 P HA 0.078 nan 4.420 nan 0.000 0.255 43 P C -0.055 177.253 177.300 0.014 0.000 1.301 43 P CA 0.174 63.286 63.100 0.020 0.000 0.817 43 P CB 0.331 32.034 31.700 0.005 0.000 1.259 44 L N 1.479 122.727 121.223 0.041 0.000 2.367 44 L HA 0.098 4.445 4.340 0.012 0.000 0.275 44 L C 1.188 178.033 176.870 -0.041 0.000 1.129 44 L CA -0.510 54.336 54.840 0.011 0.000 0.839 44 L CB 0.087 42.183 42.059 0.061 0.000 1.133 44 L HN 0.053 nan 8.230 nan 0.000 0.453 45 N N 2.865 121.525 118.700 -0.067 0.000 2.327 45 N HA 0.126 4.874 4.740 0.012 0.000 0.257 45 N C 0.747 176.168 175.510 -0.148 0.000 1.281 45 N CA -0.376 52.620 53.050 -0.091 0.000 0.942 45 N CB 0.734 39.176 38.487 -0.075 0.000 1.199 45 N HN 0.485 nan 8.380 nan 0.000 0.532 46 I N -1.028 119.454 120.570 -0.147 0.000 2.315 46 I HA -0.207 3.971 4.170 0.012 0.000 0.248 46 I C 2.265 178.278 176.117 -0.173 0.000 1.117 46 I CA 1.492 62.690 61.300 -0.170 0.000 1.404 46 I CB -0.500 37.416 38.000 -0.140 0.000 1.071 46 I HN 0.765 nan 8.210 nan 0.000 0.419 47 A N 0.039 122.776 122.820 -0.138 0.000 1.873 47 A HA -0.178 4.149 4.320 0.012 0.000 0.215 47 A C 2.383 179.881 177.584 -0.144 0.000 1.186 47 A CA 2.276 54.239 52.037 -0.122 0.000 0.616 47 A CB -1.029 17.919 19.000 -0.087 0.000 0.823 47 A HN 0.334 nan 8.150 nan 0.000 0.442 48 T N -0.106 114.367 114.554 -0.136 0.000 2.708 48 T HA -0.123 4.234 4.350 0.012 0.000 0.266 48 T C 2.034 176.609 174.700 -0.208 0.000 1.037 48 T CA 2.008 64.030 62.100 -0.131 0.000 1.146 48 T CB -0.563 68.252 68.868 -0.089 0.000 0.865 48 T HN 0.557 nan 8.240 nan 0.000 0.435 49 T N 1.796 116.158 114.554 -0.320 0.000 2.720 49 T HA -0.103 4.255 4.350 0.012 0.000 0.268 49 T C 2.386 176.773 174.700 -0.523 0.000 1.037 49 T CA 1.502 63.226 62.100 -0.627 0.000 1.144 49 T CB -0.383 67.927 68.868 -0.930 0.000 0.864 49 T HN 0.303 nan 8.240 nan 0.000 0.444 50 S N 0.654 116.135 115.700 -0.365 0.000 2.383 50 S HA -0.040 4.437 4.470 0.012 0.000 0.227 50 S C 2.327 176.774 174.600 -0.254 0.000 1.026 50 S CA 0.568 58.589 58.200 -0.297 0.000 0.981 50 S CB -0.400 62.663 63.200 -0.228 0.000 0.818 50 S HN 0.273 nan 8.310 nan 0.000 0.472 51 V N 2.265 122.048 119.914 -0.218 0.000 2.343 51 V HA -0.168 3.959 4.120 0.012 0.000 0.247 51 V C 2.153 178.106 176.094 -0.236 0.000 1.051 51 V CA 1.561 63.741 62.300 -0.199 0.000 1.036 51 V CB -0.707 31.019 31.823 -0.162 0.000 0.654 51 V HN 0.419 nan 8.190 nan 0.000 0.451 52 L N -0.928 120.167 121.223 -0.214 0.000 2.093 52 L HA -0.154 4.193 4.340 0.012 0.000 0.208 52 L C 2.371 179.198 176.870 -0.072 0.000 1.085 52 L CA 1.331 56.074 54.840 -0.162 0.000 0.755 52 L CB -0.488 41.578 42.059 0.012 0.000 0.904 52 L HN 0.289 nan 8.230 nan 0.000 0.435 53 L N -0.891 120.286 121.223 -0.077 0.000 2.131 53 L HA -0.193 4.154 4.340 0.012 0.000 0.210 53 L C 2.534 179.403 176.870 -0.002 0.000 1.092 53 L CA 1.282 56.118 54.840 -0.006 0.000 0.759 53 L CB -0.674 41.326 42.059 -0.099 0.000 0.903 53 L HN 0.270 nan 8.230 nan 0.000 0.435 54 T N -0.442 114.062 114.554 -0.084 0.000 2.809 54 T HA -0.019 4.338 4.350 0.012 0.000 0.260 54 T C 1.790 176.639 174.700 0.248 0.000 1.039 54 T CA 1.042 63.154 62.100 0.020 0.000 1.141 54 T CB 0.083 68.797 68.868 -0.257 0.000 0.869 54 T HN 0.192 nan 8.240 nan 0.000 0.437 55 L N -0.374 120.850 121.223 0.002 0.000 2.642 55 L HA 0.458 4.806 4.340 0.012 0.000 0.233 55 L C 0.971 177.850 176.870 0.014 0.000 1.077 55 L CA -0.266 54.563 54.840 -0.019 0.000 0.879 55 L CB 0.049 41.970 42.059 -0.231 0.000 1.151 55 L HN 0.074 nan 8.230 nan 0.000 0.495 56 A N 0.936 123.722 122.820 -0.056 0.000 2.309 56 A HA 0.535 4.863 4.320 0.012 0.000 0.298 56 A C -0.891 176.781 177.584 0.147 0.000 1.165 56 A CA -0.315 51.792 52.037 0.117 0.000 0.821 56 A CB 0.529 19.572 19.000 0.071 0.000 1.102 56 A HN 0.319 nan 8.150 nan 0.000 0.500 57 D N -0.155 120.349 120.400 0.173 0.000 3.158 57 D HA 0.138 4.785 4.640 0.012 0.000 0.314 57 D C 0.723 177.086 176.300 0.106 0.000 1.308 57 D CA -0.082 53.987 54.000 0.116 0.000 1.001 57 D CB -0.147 40.709 40.800 0.093 0.000 1.389 57 D HN 0.314 nan 8.370 nan 0.000 0.595 58 N N -0.164 118.579 118.700 0.072 0.000 2.443 58 N HA -0.156 4.591 4.740 0.012 0.000 0.184 58 N C -0.087 175.461 175.510 0.063 0.000 1.037 58 N CA 0.956 54.042 53.050 0.060 0.000 0.896 58 N CB -0.306 38.204 38.487 0.039 0.000 0.959 58 N HN 0.318 nan 8.380 nan 0.000 0.442 59 D N 0.487 120.929 120.400 0.071 0.000 2.340 59 D HA 0.007 4.654 4.640 0.012 0.000 0.220 59 D C 0.100 176.441 176.300 0.068 0.000 1.039 59 D CA 0.562 54.598 54.000 0.060 0.000 0.866 59 D CB 0.298 41.127 40.800 0.050 0.000 0.913 59 D HN 0.461 nan 8.370 nan 0.000 0.523 60 T N -0.991 113.632 114.554 0.115 0.000 3.068 60 T HA 0.427 4.784 4.350 0.012 0.000 0.364 60 T C -2.967 171.827 174.700 0.155 0.000 1.161 60 T CA -2.168 60.005 62.100 0.122 0.000 1.155 60 T CB 1.982 71.031 68.868 0.302 0.000 1.060 60 T HN -0.310 nan 8.240 nan 0.000 0.513 61 P HA 0.195 nan 4.420 nan 0.000 0.265 61 P C -0.516 176.897 177.300 0.188 0.000 1.187 61 P CA -0.272 62.901 63.100 0.121 0.000 0.766 61 P CB 0.585 32.332 31.700 0.078 0.000 0.820 62 V N 3.629 123.675 119.914 0.220 0.000 2.555 62 V HA 0.468 4.596 4.120 0.012 0.000 0.302 62 V C -0.853 175.412 176.094 0.285 0.000 1.038 62 V CA -0.441 62.023 62.300 0.274 0.000 0.887 62 V CB 1.777 33.746 31.823 0.243 0.000 0.991 62 V HN 0.605 nan 8.190 nan 0.000 0.434 63 W N 6.382 127.743 121.300 0.103 0.000 2.532 63 W HA 0.759 5.423 4.660 0.007 0.000 0.321 63 W C -1.640 174.926 176.519 0.079 0.000 1.037 63 W CA -0.856 56.533 57.345 0.072 0.000 1.220 63 W CB 1.302 30.794 29.460 0.052 0.000 1.361 63 W HN 0.426 nan 8.180 nan 0.000 0.468 64 L N 6.745 127.587 121.223 -0.636 0.000 2.313 64 L HA 0.424 4.771 4.340 0.012 0.000 0.283 64 L C 0.893 177.064 176.870 -1.164 0.000 1.013 64 L CA -1.032 53.398 54.840 -0.683 0.000 0.816 64 L CB 1.452 43.337 42.059 -0.291 0.000 1.236 64 L HN 0.609 nan 8.230 nan 0.000 0.419 65 S N 0.740 115.732 115.700 -1.180 0.000 2.580 65 S HA 0.064 4.541 4.470 0.012 0.000 0.266 65 S C 1.150 175.541 174.600 -0.350 0.000 1.354 65 S CA -0.207 57.500 58.200 -0.823 0.000 1.008 65 S CB 0.992 63.898 63.200 -0.490 0.000 0.898 65 S HN 0.656 nan 8.310 nan 0.000 0.555 66 T N 2.871 117.338 114.554 -0.144 0.000 2.665 66 T HA -0.036 4.322 4.350 0.012 0.000 0.268 66 T C -0.856 173.805 174.700 -0.065 0.000 1.035 66 T CA 1.862 63.924 62.100 -0.064 0.000 1.151 66 T CB -1.644 67.228 68.868 0.006 0.000 0.862 66 T HN 0.638 nan 8.240 nan 0.000 0.438 67 P HA 0.056 nan 4.420 nan 0.000 0.222 67 P C 1.021 178.289 177.300 -0.053 0.000 1.147 67 P CA 0.900 63.973 63.100 -0.044 0.000 0.790 67 P CB -0.183 31.497 31.700 -0.033 0.000 0.780 68 L N -2.250 118.919 121.223 -0.090 0.000 2.640 68 L HA 0.195 4.542 4.340 0.012 0.000 0.230 68 L C 0.797 177.622 176.870 -0.074 0.000 1.123 68 L CA -0.023 54.772 54.840 -0.076 0.000 0.900 68 L CB -0.289 41.711 42.059 -0.098 0.000 1.146 68 L HN -0.087 nan 8.230 nan 0.000 0.484 69 N N 2.268 120.915 118.700 -0.088 0.000 2.589 69 N HA 0.140 4.888 4.740 0.012 0.000 0.232 69 N C -1.119 174.367 175.510 -0.040 0.000 1.015 69 N CA -0.000 53.002 53.050 -0.079 0.000 0.931 69 N CB 0.535 38.954 38.487 -0.113 0.000 1.150 69 N HN 0.320 nan 8.380 nan 0.000 0.512 70 N N 0.820 119.505 118.700 -0.025 0.000 2.697 70 N HA 0.355 5.103 4.740 0.012 0.000 0.272 70 N C 0.142 175.642 175.510 -0.017 0.000 1.381 70 N CA -0.558 52.483 53.050 -0.016 0.000 0.797 70 N CB 0.594 39.075 38.487 -0.009 0.000 1.523 70 N HN -0.128 nan 8.380 nan 0.000 0.518 71 D N -0.154 120.236 120.400 -0.017 0.000 2.117 71 D HA -0.033 4.615 4.640 0.012 0.000 0.198 71 D C 1.611 177.890 176.300 -0.036 0.000 0.982 71 D CA 0.983 54.968 54.000 -0.025 0.000 0.828 71 D CB -0.063 40.723 40.800 -0.023 0.000 0.967 71 D HN 0.434 nan 8.370 nan 0.000 0.464 72 I N 0.677 121.230 120.570 -0.028 0.000 2.179 72 I HA -0.187 3.990 4.170 0.012 0.000 0.242 72 I C 2.577 178.665 176.117 -0.049 0.000 1.088 72 I CA 0.538 61.817 61.300 -0.034 0.000 1.357 72 I CB -1.181 36.815 38.000 -0.006 0.000 1.051 72 I HN -0.101 nan 8.210 nan 0.000 0.409 73 V N 1.255 121.163 119.914 -0.011 0.000 2.255 73 V HA -0.305 3.823 4.120 0.012 0.000 0.247 73 V C 2.355 178.410 176.094 -0.066 0.000 1.051 73 V CA 1.953 64.257 62.300 0.006 0.000 1.018 73 V CB -0.801 31.053 31.823 0.052 0.000 0.641 73 V HN 0.471 nan 8.190 nan 0.000 0.445 74 N N -0.288 118.382 118.700 -0.051 0.000 2.069 74 N HA -0.235 4.513 4.740 0.012 0.000 0.191 74 N C 1.983 177.432 175.510 -0.102 0.000 1.031 74 N CA 1.761 54.776 53.050 -0.058 0.000 0.852 74 N CB -0.168 38.298 38.487 -0.034 0.000 1.018 74 N HN 0.608 nan 8.380 nan 0.000 0.423 75 Q N 0.392 120.126 119.800 -0.111 0.000 2.084 75 Q HA -0.047 4.301 4.340 0.012 0.000 0.202 75 Q C 2.218 178.096 176.000 -0.203 0.000 0.978 75 Q CA 1.298 57.024 55.803 -0.129 0.000 0.844 75 Q CB 0.028 28.692 28.738 -0.124 0.000 0.898 75 Q HN 0.264 nan 8.270 nan 0.000 0.426 76 S N 0.775 116.281 115.700 -0.325 0.000 2.356 76 S HA -0.144 4.333 4.470 0.012 0.000 0.223 76 S C 1.770 175.894 174.600 -0.794 0.000 1.032 76 S CA 0.913 58.734 58.200 -0.631 0.000 1.005 76 S CB -0.301 62.197 63.200 -1.171 0.000 0.867 76 S HN 0.212 nan 8.310 nan 0.000 0.449 77 L N 2.258 123.069 121.223 -0.686 0.000 2.017 77 L HA -0.028 4.320 4.340 0.012 0.000 0.208 77 L C 2.256 179.016 176.870 -0.184 0.000 1.073 77 L CA 1.656 56.227 54.840 -0.448 0.000 0.745 77 L CB -0.716 41.267 42.059 -0.127 0.000 0.894 77 L HN 0.172 nan 8.230 nan 0.000 0.432 78 R N -1.700 118.728 120.500 -0.120 0.000 2.083 78 R HA -0.231 4.117 4.340 0.012 0.000 0.237 78 R C 2.255 178.535 176.300 -0.034 0.000 1.137 78 R CA 1.852 57.925 56.100 -0.044 0.000 0.951 78 R CB -0.843 29.444 30.300 -0.022 0.000 0.851 78 R HN 0.339 nan 8.270 nan 0.000 0.434 79 F N 1.045 120.844 119.950 -0.251 0.000 2.146 79 F HA -0.168 4.367 4.527 0.015 0.000 0.298 79 F C 2.204 177.832 175.800 -0.286 0.000 1.096 79 F CA 1.575 59.392 58.000 -0.306 0.000 1.275 79 F CB -0.164 38.566 39.000 -0.451 0.000 1.008 79 F HN 0.057 nan 8.300 nan 0.000 0.480 80 H N -1.431 117.523 119.070 -0.193 0.000 2.544 80 H HA 0.097 4.660 4.556 0.011 0.000 0.269 80 H C 2.008 177.295 175.328 -0.069 0.000 0.970 80 H CA 1.656 57.605 56.048 -0.165 0.000 1.219 80 H CB -0.117 29.703 29.762 0.096 0.000 1.421 80 H HN 0.413 nan 8.280 nan 0.000 0.555 81 T N -3.544 111.038 114.554 0.047 0.000 2.969 81 T HA 0.040 4.397 4.350 0.012 0.000 0.258 81 T C 0.691 175.411 174.700 0.032 0.000 0.962 81 T CA 0.247 62.391 62.100 0.073 0.000 0.903 81 T CB 0.071 69.019 68.868 0.133 0.000 1.177 81 T HN 0.294 nan 8.240 nan 0.000 0.511 82 N N 1.494 120.192 118.700 -0.003 0.000 2.678 82 N HA -0.177 4.570 4.740 0.012 0.000 0.250 82 N C 0.242 175.778 175.510 0.042 0.000 1.136 82 N CA 0.084 53.140 53.050 0.009 0.000 0.757 82 N CB -1.329 37.159 38.487 0.000 0.000 1.135 82 N HN 0.839 nan 8.380 nan 0.000 0.565 83 A N 0.682 123.544 122.820 0.069 0.000 2.407 83 A HA 0.410 4.737 4.320 0.012 0.000 0.248 83 A C -1.982 175.651 177.584 0.081 0.000 1.082 83 A CA -0.814 51.282 52.037 0.099 0.000 0.785 83 A CB 0.258 19.348 19.000 0.150 0.000 1.020 83 A HN -0.033 nan 8.150 nan 0.000 0.489 84 P HA 0.196 nan 4.420 nan 0.000 0.271 84 P C -0.880 176.476 177.300 0.094 0.000 1.226 84 P CA 0.294 63.438 63.100 0.073 0.000 0.765 84 P CB 0.333 32.073 31.700 0.067 0.000 0.835 85 L N 4.375 125.647 121.223 0.082 0.000 2.270 85 L HA 0.275 4.623 4.340 0.012 0.000 0.286 85 L C 0.549 177.488 176.870 0.115 0.000 1.059 85 L CA -0.965 53.934 54.840 0.098 0.000 0.839 85 L CB 0.756 42.853 42.059 0.063 0.000 1.221 85 L HN 0.195 nan 8.230 nan 0.000 0.431 86 V N 0.248 120.259 119.914 0.163 0.000 2.644 86 V HA 0.327 4.455 4.120 0.012 0.000 0.295 86 V C 1.131 177.382 176.094 0.262 0.000 1.053 86 V CA -0.181 62.220 62.300 0.169 0.000 0.987 86 V CB 1.532 33.435 31.823 0.135 0.000 1.006 86 V HN 0.808 nan 8.190 nan 0.000 0.472 87 S N 1.302 117.121 115.700 0.198 0.000 2.461 87 S HA 0.090 4.567 4.470 0.012 0.000 0.228 87 S C 0.675 175.455 174.600 0.300 0.000 1.005 87 S CA 0.160 58.505 58.200 0.241 0.000 0.942 87 S CB -0.270 63.010 63.200 0.134 0.000 0.776 87 S HN 0.848 nan 8.310 nan 0.000 0.514 88 Q N 0.475 120.325 119.800 0.084 0.000 2.397 88 Q HA 0.401 4.748 4.340 0.012 0.000 0.275 88 Q C -2.377 173.234 176.000 -0.649 0.000 1.090 88 Q CA -2.299 53.347 55.803 -0.262 0.000 0.809 88 Q CB 1.939 30.579 28.738 -0.164 0.000 1.362 88 Q HN 0.025 nan 8.270 nan 0.000 0.431 89 P HA -0.151 nan 4.420 nan 0.000 0.218 89 P C 0.369 177.375 177.300 -0.490 0.000 1.149 89 P CA 1.220 63.625 63.100 -1.158 0.000 0.817 89 P CB 0.550 31.401 31.700 -1.415 0.000 0.785 90 E N -0.065 119.914 120.200 -0.367 0.000 2.331 90 E HA -0.157 4.200 4.350 0.012 0.000 0.199 90 E C 1.868 178.378 176.600 -0.151 0.000 1.008 90 E CA 1.018 57.290 56.400 -0.214 0.000 0.843 90 E CB -0.582 29.022 29.700 -0.159 0.000 0.761 90 E HN 0.478 nan 8.360 nan 0.000 0.507 91 Q N -0.483 119.236 119.800 -0.136 0.000 2.282 91 Q HA 0.308 4.655 4.340 0.012 0.000 0.206 91 Q C -0.169 175.810 176.000 -0.034 0.000 0.878 91 Q CA -0.159 55.604 55.803 -0.066 0.000 0.944 91 Q CB 0.945 29.663 28.738 -0.034 0.000 1.100 91 Q HN 0.113 nan 8.270 nan 0.000 0.509 92 A N 0.331 123.129 122.820 -0.037 0.000 2.401 92 A HA 0.200 4.527 4.320 0.012 0.000 0.259 92 A C 0.865 178.419 177.584 -0.050 0.000 1.103 92 A CA -0.076 51.983 52.037 0.038 0.000 0.789 92 A CB 0.668 19.756 19.000 0.146 0.000 1.035 92 A HN 0.095 nan 8.150 nan 0.000 0.491 93 T N 1.701 116.196 114.554 -0.098 0.000 2.901 93 T HA 0.165 4.522 4.350 0.012 0.000 0.252 93 T C -0.267 174.105 174.700 -0.548 0.000 1.035 93 T CA 1.249 63.137 62.100 -0.353 0.000 1.142 93 T CB -0.234 68.370 68.868 -0.441 0.000 0.869 93 T HN 0.457 nan 8.240 nan 0.000 0.442 94 F N 1.027 121.039 119.950 0.104 0.000 2.467 94 F HA 0.706 5.238 4.527 0.009 0.000 0.336 94 F C 0.113 176.015 175.800 0.170 0.000 1.123 94 F CA -1.844 56.225 58.000 0.115 0.000 0.964 94 F CB 1.097 40.158 39.000 0.102 0.000 1.136 94 F HN -0.029 nan 8.300 nan 0.000 0.447 95 A N 2.906 125.938 122.820 0.354 0.000 2.317 95 A HA 0.843 5.171 4.320 0.012 0.000 0.327 95 A C -1.193 176.538 177.584 0.244 0.000 1.178 95 A CA -0.653 51.623 52.037 0.398 0.000 0.817 95 A CB 1.043 20.329 19.000 0.477 0.000 1.189 95 A HN 0.541 nan 8.150 nan 0.000 0.489 96 V N 2.589 122.561 119.914 0.096 0.000 2.483 96 V HA 0.691 4.818 4.120 0.012 0.000 0.297 96 V C 0.286 176.310 176.094 -0.116 0.000 1.027 96 V CA 0.102 62.407 62.300 0.008 0.000 0.855 96 V CB 1.386 33.204 31.823 -0.008 0.000 0.995 96 V HN 1.229 nan 8.190 nan 0.000 0.424 97 T N 0.374 114.901 114.554 -0.044 0.000 2.804 97 T HA 0.733 5.090 4.350 0.012 0.000 0.290 97 T C -0.775 173.909 174.700 -0.027 0.000 1.099 97 T CA -0.687 61.366 62.100 -0.077 0.000 1.011 97 T CB 2.380 71.254 68.868 0.011 0.000 1.291 97 T HN 0.623 nan 8.240 nan 0.000 0.523 98 D N -0.809 119.577 120.400 -0.024 0.000 2.560 98 D HA 0.216 4.864 4.640 0.012 0.000 0.277 98 D C 0.989 177.300 176.300 0.019 0.000 1.194 98 D CA -0.549 53.449 54.000 -0.003 0.000 1.092 98 D CB 0.157 40.950 40.800 -0.012 0.000 1.169 98 D HN 0.851 nan 8.370 nan 0.000 0.607 99 E N -1.073 119.138 120.200 0.019 0.000 2.502 99 E HA 0.081 4.438 4.350 0.012 0.000 0.194 99 E C 1.101 177.722 176.600 0.034 0.000 1.062 99 E CA 0.231 56.648 56.400 0.028 0.000 0.867 99 E CB -0.249 29.463 29.700 0.019 0.000 0.888 99 E HN 0.399 nan 8.360 nan 0.000 0.510 100 A N 1.463 124.302 122.820 0.032 0.000 2.235 100 A HA 0.113 4.440 4.320 0.012 0.000 0.208 100 A C 1.131 178.753 177.584 0.064 0.000 1.172 100 A CA -0.333 51.728 52.037 0.040 0.000 0.786 100 A CB -0.549 18.470 19.000 0.032 0.000 0.804 100 A HN 0.531 nan 8.150 nan 0.000 0.479 101 I N 2.100 122.718 120.570 0.080 0.000 2.906 101 I HA -0.025 4.152 4.170 0.012 0.000 0.302 101 I C 0.834 177.014 176.117 0.105 0.000 1.220 101 I CA 0.150 61.524 61.300 0.125 0.000 1.441 101 I CB 0.582 38.668 38.000 0.143 0.000 1.336 101 I HN 0.442 nan 8.210 nan 0.000 0.565 102 S N 4.447 120.216 115.700 0.115 0.000 2.652 102 S HA 0.231 4.708 4.470 0.012 0.000 0.270 102 S C 1.001 175.643 174.600 0.069 0.000 1.243 102 S CA -0.357 57.890 58.200 0.079 0.000 0.999 102 S CB 1.755 64.997 63.200 0.071 0.000 0.973 102 S HN 0.734 nan 8.310 nan 0.000 0.544 103 S N 1.035 116.764 115.700 0.048 0.000 2.383 103 S HA -0.113 4.364 4.470 0.012 0.000 0.229 103 S C 1.735 176.359 174.600 0.040 0.000 1.030 103 S CA 1.734 59.961 58.200 0.045 0.000 1.002 103 S CB -0.659 62.552 63.200 0.019 0.000 0.829 103 S HN 0.814 nan 8.310 nan 0.000 0.467 104 E N 1.513 121.729 120.200 0.028 0.000 2.051 104 E HA -0.150 4.208 4.350 0.012 0.000 0.192 104 E C 2.272 178.862 176.600 -0.016 0.000 0.991 104 E CA 1.217 57.622 56.400 0.008 0.000 0.799 104 E CB -0.317 29.386 29.700 0.004 0.000 0.748 104 E HN 0.546 nan 8.360 nan 0.000 0.449 105 Q N -0.229 119.569 119.800 -0.002 0.000 2.084 105 Q HA -0.141 4.206 4.340 0.012 0.000 0.202 105 Q C 2.174 178.151 176.000 -0.038 0.000 0.978 105 Q CA 1.000 56.772 55.803 -0.053 0.000 0.844 105 Q CB -0.208 28.579 28.738 0.082 0.000 0.898 105 Q HN 0.180 nan 8.270 nan 0.000 0.426 106 L N 1.376 122.622 121.223 0.039 0.000 2.012 106 L HA -0.195 4.153 4.340 0.012 0.000 0.210 106 L C 1.555 178.438 176.870 0.021 0.000 1.073 106 L CA 1.797 56.669 54.840 0.053 0.000 0.748 106 L CB -0.566 41.546 42.059 0.089 0.000 0.891 106 L HN 0.152 nan 8.230 nan 0.000 0.431 107 N N 0.073 118.793 118.700 0.032 0.000 2.223 107 N HA -0.098 4.650 4.740 0.012 0.000 0.185 107 N C 1.810 177.292 175.510 -0.048 0.000 1.016 107 N CA 1.364 54.438 53.050 0.039 0.000 0.863 107 N CB -0.471 38.053 38.487 0.061 0.000 0.983 107 N HN 0.517 nan 8.380 nan 0.000 0.429 108 A N 0.682 123.451 122.820 -0.085 0.000 2.019 108 A HA -0.028 4.300 4.320 0.012 0.000 0.219 108 A C 2.083 179.568 177.584 -0.164 0.000 1.164 108 A CA 0.799 52.749 52.037 -0.144 0.000 0.644 108 A CB -0.549 18.324 19.000 -0.213 0.000 0.805 108 A HN 0.251 nan 8.150 nan 0.000 0.449 109 L N -0.349 120.791 121.223 -0.139 0.000 2.554 109 L HA 0.043 4.391 4.340 0.012 0.000 0.226 109 L C 0.904 177.687 176.870 -0.144 0.000 1.137 109 L CA -0.174 54.595 54.840 -0.120 0.000 0.863 109 L CB -0.189 41.843 42.059 -0.046 0.000 0.985 109 L HN 0.185 nan 8.230 nan 0.000 0.451 121 A N -0.797 121.973 122.820 -0.083 0.000 2.280 121 A HA 0.766 5.093 4.320 0.012 0.000 0.268 121 A C 0.447 178.010 177.584 -0.034 0.000 1.111 121 A CA 0.171 52.156 52.037 -0.086 0.000 0.814 121 A CB 0.356 19.328 19.000 -0.047 0.000 1.093 121 A HN 0.953 nan 8.150 nan 0.000 0.498 122 T N 1.172 115.714 114.554 -0.020 0.000 2.749 122 T HA 0.437 4.794 4.350 0.012 0.000 0.287 122 T C -0.610 174.207 174.700 0.195 0.000 0.970 122 T CA -0.046 62.128 62.100 0.123 0.000 0.980 122 T CB 0.515 69.546 68.868 0.271 0.000 0.924 122 T HN 0.483 nan 8.240 nan 0.000 0.456 123 L N 5.918 127.234 121.223 0.156 0.000 2.265 123 L HA 0.571 4.919 4.340 0.012 0.000 0.289 123 L C -0.786 176.168 176.870 0.140 0.000 1.033 123 L CA -0.427 54.508 54.840 0.160 0.000 0.814 123 L CB 0.311 42.446 42.059 0.128 0.000 1.203 123 L HN 0.606 nan 8.230 nan 0.000 0.423 124 I N 6.457 127.111 120.570 0.140 0.000 2.291 124 I HA 0.202 4.380 4.170 0.012 0.000 0.290 124 I C -0.707 175.446 176.117 0.060 0.000 1.050 124 I CA -0.544 60.805 61.300 0.082 0.000 1.245 124 I CB 1.178 39.214 38.000 0.061 0.000 1.405 124 I HN 0.455 nan 8.210 nan 0.000 0.478 125 L N 7.748 129.000 121.223 0.049 0.000 2.262 125 L HA 0.330 4.678 4.340 0.012 0.000 0.288 125 L C -0.060 176.820 176.870 0.016 0.000 1.035 125 L CA 0.040 54.903 54.840 0.038 0.000 0.820 125 L CB 0.877 42.964 42.059 0.046 0.000 1.204 125 L HN 0.486 nan 8.230 nan 0.000 0.424 126 Q N 4.507 124.310 119.800 0.004 0.000 2.304 126 Q HA 0.509 4.856 4.340 0.012 0.000 0.260 126 Q C -0.530 175.468 176.000 -0.004 0.000 0.965 126 Q CA -0.365 55.434 55.803 -0.008 0.000 0.898 126 Q CB 1.832 30.560 28.738 -0.017 0.000 1.196 126 Q HN 0.639 nan 8.270 nan 0.000 0.402 127 V N -1.719 118.190 119.914 -0.007 0.000 3.001 127 V HA 0.740 4.868 4.120 0.012 0.000 0.314 127 V C 0.206 176.293 176.094 -0.011 0.000 1.099 127 V CA -0.565 61.733 62.300 -0.004 0.000 0.989 127 V CB 1.595 33.418 31.823 -0.000 0.000 1.040 127 V HN 0.791 nan 8.190 nan 0.000 0.434 128 A N 1.607 124.422 122.820 -0.009 0.000 2.238 128 A HA 0.605 4.932 4.320 0.012 0.000 0.210 128 A C 1.034 178.610 177.584 -0.013 0.000 1.179 128 A CA 0.822 52.852 52.037 -0.013 0.000 0.827 128 A CB -0.187 18.807 19.000 -0.010 0.000 0.856 128 A HN 1.299 nan 8.150 nan 0.000 0.488 129 S N -1.522 114.172 115.700 -0.010 0.000 2.535 129 S HA 0.499 4.977 4.470 0.012 0.000 0.272 129 S C -0.075 174.520 174.600 -0.008 0.000 1.149 129 S CA -0.582 57.612 58.200 -0.011 0.000 0.888 129 S CB 0.804 63.998 63.200 -0.009 0.000 1.110 129 S HN 0.193 nan 8.310 nan 0.000 0.463 130 L N 2.864 124.080 121.223 -0.010 0.000 2.591 130 L HA 0.254 4.601 4.340 0.012 0.000 0.228 130 L C 0.738 177.605 176.870 -0.006 0.000 1.133 130 L CA 0.166 55.001 54.840 -0.008 0.000 0.880 130 L CB -0.222 41.831 42.059 -0.010 0.000 1.033 130 L HN 0.682 nan 8.230 nan 0.000 0.450 131 S N -2.484 113.212 115.700 -0.006 0.000 2.732 131 S HA 0.734 5.212 4.470 0.012 0.000 0.293 131 S C 0.641 175.239 174.600 -0.003 0.000 1.159 131 S CA -0.070 58.127 58.200 -0.004 0.000 0.847 131 S CB 1.907 65.104 63.200 -0.005 0.000 1.169 131 S HN 0.134 nan 8.310 nan 0.000 0.501 132 G N -0.856 107.942 108.800 -0.002 0.000 2.143 132 G HA2 0.040 4.007 3.960 0.012 0.000 0.249 132 G HA3 0.040 4.007 3.960 0.012 0.000 0.249 132 G C 0.521 175.421 174.900 -0.000 0.000 0.981 132 G CA 0.282 45.381 45.100 -0.002 0.000 0.665 132 G HN 1.356 nan 8.290 nan 0.000 0.528 133 G N -0.785 108.015 108.800 0.001 0.000 2.671 133 G HA2 0.910 4.878 3.960 0.012 0.000 0.275 133 G HA3 0.910 4.878 3.960 0.012 0.000 0.275 133 G C 0.393 175.294 174.900 0.002 0.000 1.368 133 G CA 0.695 45.797 45.100 0.002 0.000 1.044 133 G HN 1.235 nan 8.290 nan 0.000 0.543 137 R N 2.294 122.789 120.500 -0.009 0.000 2.255 137 R HA 0.716 5.064 4.340 0.012 0.000 0.326 137 R C -1.655 174.648 176.300 0.005 0.000 0.986 137 R CA -0.658 55.445 56.100 0.005 0.000 0.847 137 R CB 1.077 31.388 30.300 0.019 0.000 1.111 137 R HN 0.404 nan 8.270 nan 0.000 0.452 138 L N 3.927 125.159 121.223 0.014 0.000 2.307 138 L HA 0.519 4.867 4.340 0.012 0.000 0.284 138 L C 0.075 176.975 176.870 0.050 0.000 1.023 138 L CA -0.161 54.693 54.840 0.023 0.000 0.810 138 L CB 1.766 43.834 42.059 0.016 0.000 1.231 138 L HN 0.888 nan 8.230 nan 0.000 0.423 139 T N -0.670 113.935 114.554 0.085 0.000 2.865 139 T HA 0.970 5.328 4.350 0.012 0.000 0.294 139 T C -0.100 174.650 174.700 0.083 0.000 1.119 139 T CA -0.361 61.788 62.100 0.082 0.000 1.007 139 T CB 2.025 70.949 68.868 0.092 0.000 1.225 139 T HN 1.184 nan 8.240 nan 0.000 0.515 146 E N 0.265 120.475 120.200 0.017 0.000 2.429 146 E HA 0.861 5.218 4.350 0.012 0.000 0.276 146 E C 0.006 176.616 176.600 0.017 0.000 0.953 146 E CA -1.126 55.287 56.400 0.022 0.000 0.787 146 E CB 2.591 32.304 29.700 0.022 0.000 1.307 146 E HN 0.457 nan 8.360 nan 0.000 0.458 150 A N 2.278 125.097 122.820 -0.001 0.000 3.415 150 A HA 0.623 4.950 4.320 0.012 0.000 0.244 150 A C -2.844 174.740 177.584 -0.000 0.000 0.988 150 A CA -1.087 50.950 52.037 -0.000 0.000 0.991 150 A CB -0.154 18.846 19.000 -0.000 0.000 1.240 150 A HN 0.547 nan 8.150 nan 0.000 0.541 151 P HA 0.153 nan 4.420 nan 0.000 0.274 151 P C -0.611 176.691 177.300 0.003 0.000 1.237 151 P CA 0.146 63.247 63.100 0.001 0.000 0.793 151 P CB 0.712 32.413 31.700 0.003 0.000 0.977 152 Q N 0.987 120.790 119.800 0.004 0.000 2.279 152 Q HA 0.510 4.857 4.340 0.012 0.000 0.256 152 Q C -0.473 175.533 176.000 0.010 0.000 0.937 152 Q CA -0.294 55.513 55.803 0.006 0.000 0.933 152 Q CB 0.744 29.484 28.738 0.004 0.000 1.189 152 Q HN 0.416 nan 8.270 nan 0.000 0.417 153 L N 3.725 124.956 121.223 0.014 0.000 2.409 153 L HA 0.592 4.940 4.340 0.012 0.000 0.262 153 L C -2.317 174.568 176.870 0.025 0.000 0.992 153 L CA -2.325 52.527 54.840 0.021 0.000 0.817 153 L CB 2.140 44.212 42.059 0.021 0.000 1.350 153 L HN 0.492 nan 8.230 nan 0.000 0.411 154 P HA 0.168 nan 4.420 nan 0.000 0.277 154 P C 0.000 177.325 177.300 0.041 0.000 1.240 154 P CA -0.392 62.728 63.100 0.034 0.000 0.798 154 P CB 1.005 32.729 31.700 0.040 0.000 0.979 155 E N 0.732 120.954 120.200 0.037 0.000 2.160 155 E HA -0.167 4.190 4.350 0.012 0.000 0.195 155 E C 1.817 178.458 176.600 0.069 0.000 0.991 155 E CA 1.629 58.056 56.400 0.044 0.000 0.810 155 E CB -0.842 28.874 29.700 0.026 0.000 0.742 155 E HN 0.632 nan 8.360 nan 0.000 0.466 156 C N 0.208 119.546 119.300 0.063 0.000 2.440 156 C HA 0.008 4.475 4.460 0.012 0.000 0.278 156 C C 2.523 177.586 174.990 0.123 0.000 1.295 156 C CA -0.168 58.903 59.018 0.089 0.000 1.738 156 C CB -0.992 26.789 27.740 0.069 0.000 1.987 156 C HN 0.192 nan 8.230 nan 0.000 0.492 157 I N 1.284 121.908 120.570 0.089 0.000 2.353 157 I HA -0.058 4.119 4.170 0.012 0.000 0.248 157 I C 2.728 178.883 176.117 0.064 0.000 1.119 157 I CA 1.392 62.737 61.300 0.076 0.000 1.417 157 I CB -0.996 37.040 38.000 0.059 0.000 1.078 157 I HN 0.396 nan 8.210 nan 0.000 0.421 158 L N -0.131 121.130 121.223 0.063 0.000 2.046 158 L HA -0.268 4.079 4.340 0.012 0.000 0.208 158 L C 2.727 179.627 176.870 0.050 0.000 1.077 158 L CA 1.444 56.310 54.840 0.043 0.000 0.747 158 L CB -0.834 41.250 42.059 0.042 0.000 0.896 158 L HN 0.288 nan 8.230 nan 0.000 0.432 159 H N 0.153 119.225 119.070 0.002 0.000 2.319 159 H HA -0.251 4.312 4.556 0.012 0.000 0.299 159 H C 2.141 177.469 175.328 -0.000 0.000 1.092 159 H CA 2.166 58.213 56.048 -0.001 0.000 1.302 159 H CB 0.100 29.864 29.762 0.003 0.000 1.373 159 H HN 0.258 nan 8.280 nan 0.000 0.497 160 E N 0.382 120.573 120.200 -0.015 0.000 2.058 160 E HA -0.149 4.209 4.350 0.012 0.000 0.194 160 E C 2.318 178.868 176.600 -0.084 0.000 0.997 160 E CA 1.793 58.164 56.400 -0.049 0.000 0.801 160 E CB -0.492 29.253 29.700 0.075 0.000 0.746 160 E HN 0.629 nan 8.360 nan 0.000 0.450 161 L N 0.119 121.310 121.223 -0.053 0.000 2.056 161 L HA -0.118 4.229 4.340 0.012 0.000 0.207 161 L C 2.708 179.505 176.870 -0.122 0.000 1.078 161 L CA 1.754 56.555 54.840 -0.064 0.000 0.749 161 L CB -0.912 41.122 42.059 -0.042 0.000 0.901 161 L HN 0.374 nan 8.230 nan 0.000 0.433 162 T N -4.060 110.410 114.554 -0.140 0.000 3.014 162 T HA -0.025 4.333 4.350 0.012 0.000 0.263 162 T C 1.597 176.193 174.700 -0.172 0.000 1.078 162 T CA 0.540 62.541 62.100 -0.165 0.000 1.135 162 T CB 0.042 68.843 68.868 -0.111 0.000 0.895 162 T HN 0.184 nan 8.240 nan 0.000 0.480 163 E N 0.511 120.562 120.200 -0.248 0.000 2.307 163 E HA 0.172 4.529 4.350 0.012 0.000 0.195 163 E C 0.352 176.844 176.600 -0.180 0.000 0.975 163 E CA -0.032 56.216 56.400 -0.252 0.000 0.878 163 E CB -0.033 29.373 29.700 -0.490 0.000 0.845 163 E HN 0.250 nan 8.360 nan 0.000 0.488 164 R N 1.112 121.511 120.500 -0.168 0.000 3.188 164 R HA -0.135 4.213 4.340 0.012 0.000 0.247 164 R C -1.647 174.592 176.300 -0.101 0.000 0.918 164 R CA 0.625 56.677 56.100 -0.080 0.000 0.629 164 R CB -2.045 28.244 30.300 -0.019 0.000 1.087 164 R HN 0.301 nan 8.270 nan 0.000 0.462 165 P HA -0.108 nan 4.420 nan 0.000 0.230 165 P C -0.242 176.834 177.300 -0.374 0.000 1.158 165 P CA 1.116 64.038 63.100 -0.296 0.000 0.769 165 P CB 0.203 31.673 31.700 -0.383 0.000 0.807 166 H N -0.154 118.913 119.070 -0.005 0.000 2.551 166 H HA 0.506 5.071 4.556 0.015 0.000 0.321 166 H C -1.765 173.562 175.328 -0.001 0.000 1.028 166 H CA -1.340 54.707 56.048 -0.001 0.000 1.215 166 H CB 0.276 30.038 29.762 -0.001 0.000 1.414 166 H HN -0.016 nan 8.280 nan 0.000 0.480 167 P HA 0.189 nan 4.420 nan 0.000 0.268 167 P C 0.286 177.620 177.300 0.057 0.000 1.208 167 P CA 0.116 63.251 63.100 0.057 0.000 0.777 167 P CB -0.015 31.707 31.700 0.037 0.000 0.875 168 F N 0.725 120.699 119.950 0.039 0.000 2.629 168 F HA 0.479 5.013 4.527 0.012 0.000 0.377 168 F C -0.474 175.339 175.800 0.022 0.000 1.101 168 F CA -0.341 57.676 58.000 0.030 0.000 1.301 168 F CB -1.076 37.938 39.000 0.023 0.000 1.062 168 F HN 0.695 nan 8.300 nan 0.000 0.583 169 P HA 0.595 nan 4.420 nan 0.000 0.298 169 P C 1.054 178.353 177.300 -0.001 0.000 1.802 169 P CA 0.918 64.024 63.100 0.010 0.000 1.331 169 P CB 0.020 31.722 31.700 0.004 0.000 1.699 170 L N -0.813 120.413 121.223 0.006 0.000 2.201 170 L HA 0.428 4.776 4.340 0.012 0.000 0.212 170 L C 1.608 178.423 176.870 -0.093 0.000 1.105 170 L CA 1.781 56.602 54.840 -0.032 0.000 0.775 170 L CB -1.359 40.702 42.059 0.004 0.000 0.913 170 L HN 0.417 nan 8.230 nan 0.000 0.440 171 G N -0.676 108.110 108.800 -0.024 0.000 2.588 171 G HA2 0.495 4.462 3.960 0.012 0.000 0.278 171 G HA3 0.495 4.462 3.960 0.012 0.000 0.278 171 G C 0.280 175.157 174.900 -0.038 0.000 1.307 171 G CA 0.028 45.104 45.100 -0.041 0.000 1.016 171 G HN 0.941 nan 8.290 nan 0.000 0.503 172 I N -1.999 118.563 120.570 -0.013 0.000 2.532 172 I HA 0.392 4.569 4.170 0.012 0.000 0.292 172 I C -0.841 175.293 176.117 0.029 0.000 1.014 172 I CA -0.922 60.381 61.300 0.005 0.000 1.340 172 I CB 1.212 39.227 38.000 0.025 0.000 1.422 172 I HN 0.062 nan 8.210 nan 0.000 0.528 173 D N 4.304 124.726 120.400 0.037 0.000 2.255 173 D HA 0.499 5.146 4.640 0.012 0.000 0.249 173 D C -0.835 175.506 176.300 0.068 0.000 1.078 173 D CA -0.047 53.985 54.000 0.053 0.000 0.896 173 D CB 1.941 42.781 40.800 0.067 0.000 1.194 173 D HN 0.393 nan 8.370 nan 0.000 0.429 174 L N 2.899 124.159 121.223 0.061 0.000 2.346 174 L HA 0.557 4.904 4.340 0.012 0.000 0.276 174 L C -1.228 175.678 176.870 0.059 0.000 1.006 174 L CA -0.468 54.410 54.840 0.063 0.000 0.817 174 L CB 1.358 43.447 42.059 0.049 0.000 1.272 174 L HN 0.317 nan 8.230 nan 0.000 0.421 175 I N 5.899 126.507 120.570 0.062 0.000 2.418 175 I HA 0.369 4.546 4.170 0.012 0.000 0.287 175 I C -0.898 175.238 176.117 0.031 0.000 1.008 175 I CA -0.521 60.805 61.300 0.044 0.000 1.104 175 I CB 1.664 39.691 38.000 0.046 0.000 1.264 175 I HN 0.419 nan 8.210 nan 0.000 0.438 176 L N 6.075 127.309 121.223 0.018 0.000 2.295 176 L HA 0.578 4.925 4.340 0.012 0.000 0.285 176 L C 0.127 176.995 176.870 -0.003 0.000 1.035 176 L CA -0.435 54.412 54.840 0.011 0.000 0.806 176 L CB 1.724 43.788 42.059 0.009 0.000 1.214 176 L HN 0.614 nan 8.230 nan 0.000 0.426 177 T N -0.913 113.635 114.554 -0.010 0.000 2.887 177 T HA 0.575 4.933 4.350 0.012 0.000 0.288 177 T C -0.743 173.939 174.700 -0.030 0.000 1.021 177 T CA -0.804 61.280 62.100 -0.026 0.000 1.000 177 T CB 1.977 70.821 68.868 -0.041 0.000 1.034 177 T HN 0.678 nan 8.240 nan 0.000 0.467 178 C N 2.336 121.613 119.300 -0.039 0.000 2.817 178 C HA 0.733 5.200 4.460 0.012 0.000 0.385 178 C C 1.252 176.209 174.990 -0.056 0.000 1.050 178 C CA 1.023 60.017 59.018 -0.040 0.000 1.245 178 C CB -0.104 27.618 27.740 -0.030 0.000 1.706 178 C HN 1.801 nan 8.230 nan 0.000 0.488 179 G N 5.771 114.532 108.800 -0.065 0.000 2.596 179 G HA2 -0.303 3.664 3.960 0.012 0.000 0.304 179 G HA3 -0.303 3.664 3.960 0.012 0.000 0.304 179 G C 0.584 175.418 174.900 -0.110 0.000 1.189 179 G CA 0.993 46.040 45.100 -0.087 0.000 0.986 179 G HN 1.478 nan 8.290 nan 0.000 0.548 180 E N 0.747 120.870 120.200 -0.128 0.000 2.463 180 E HA 0.320 4.678 4.350 0.012 0.000 0.193 180 E C 1.061 177.609 176.600 -0.087 0.000 1.041 180 E CA -0.173 56.145 56.400 -0.136 0.000 0.879 180 E CB 0.216 29.787 29.700 -0.215 0.000 0.997 180 E HN 0.570 nan 8.360 nan 0.000 0.478 181 R N 0.991 121.449 120.500 -0.070 0.000 2.598 181 R HA 0.616 4.964 4.340 0.012 0.000 0.279 181 R C -0.615 175.662 176.300 -0.040 0.000 0.984 181 R CA -0.923 55.148 56.100 -0.047 0.000 0.999 181 R CB 1.340 31.616 30.300 -0.039 0.000 1.114 181 R HN 0.107 nan 8.270 nan 0.000 0.493 182 L N -0.655 120.552 121.223 -0.028 0.000 2.568 182 L HA 0.715 5.062 4.340 0.012 0.000 0.257 182 L C -1.638 175.226 176.870 -0.010 0.000 1.024 182 L CA -1.166 53.661 54.840 -0.021 0.000 0.854 182 L CB 1.538 43.582 42.059 -0.025 0.000 1.460 182 L HN 0.542 nan 8.230 nan 0.000 0.409 183 L N -0.663 120.558 121.223 -0.003 0.000 2.376 183 L HA 1.121 5.469 4.340 0.012 0.000 0.258 183 L C -0.500 176.376 176.870 0.010 0.000 1.013 183 L CA -0.701 54.141 54.840 0.003 0.000 0.822 183 L CB 1.672 43.733 42.059 0.003 0.000 1.388 183 L HN 1.032 nan 8.230 nan 0.000 0.413 184 A N 2.081 124.910 122.820 0.015 0.000 2.355 184 A HA 0.919 5.246 4.320 0.012 0.000 0.324 184 A C -0.631 176.967 177.584 0.024 0.000 1.117 184 A CA -0.503 51.549 52.037 0.025 0.000 0.785 184 A CB 0.964 19.982 19.000 0.030 0.000 1.254 184 A HN 0.739 nan 8.150 nan 0.000 0.453 185 I N 2.944 123.531 120.570 0.029 0.000 2.495 185 I HA 0.272 4.449 4.170 0.012 0.000 0.277 185 I C -2.558 173.578 176.117 0.032 0.000 1.045 185 I CA -1.885 59.430 61.300 0.026 0.000 1.135 185 I CB 1.828 39.839 38.000 0.018 0.000 1.241 185 I HN 0.371 nan 8.210 nan 0.000 0.469 186 P HA 0.100 nan 4.420 nan 0.000 0.270 186 P C 0.640 177.962 177.300 0.035 0.000 1.223 186 P CA -0.459 62.664 63.100 0.038 0.000 0.785 186 P CB 0.543 32.265 31.700 0.037 0.000 0.923 187 R N 0.122 120.644 120.500 0.036 0.000 2.249 187 R HA -0.107 4.241 4.340 0.012 0.000 0.230 187 R C 1.049 177.372 176.300 0.038 0.000 1.121 187 R CA 2.017 58.139 56.100 0.035 0.000 0.997 187 R CB -1.592 28.727 30.300 0.033 0.000 0.867 187 R HN 0.486 nan 8.270 nan 0.000 0.465 188 T N -2.778 111.798 114.554 0.038 0.000 3.081 188 T HA 0.050 4.408 4.350 0.012 0.000 0.255 188 T C 0.635 175.368 174.700 0.054 0.000 1.113 188 T CA 0.103 62.228 62.100 0.042 0.000 1.082 188 T CB -0.031 68.858 68.868 0.034 0.000 0.939 188 T HN 0.095 nan 8.240 nan 0.000 0.506 189 T N 2.593 117.177 114.554 0.050 0.000 2.901 189 T HA 0.188 4.545 4.350 0.012 0.000 0.301 189 T C -0.391 174.359 174.700 0.084 0.000 1.012 189 T CA -0.211 61.925 62.100 0.060 0.000 1.135 189 T CB 0.469 69.358 68.868 0.036 0.000 0.936 189 T HN 0.450 nan 8.240 nan 0.000 0.539 190 H N 2.009 121.080 119.070 0.003 0.000 2.527 190 H HA 0.525 5.089 4.556 0.012 0.000 0.321 190 H C -0.891 174.436 175.328 -0.001 0.000 1.087 190 H CA -0.307 55.741 56.048 -0.001 0.000 1.337 190 H CB 0.462 30.223 29.762 -0.002 0.000 1.440 190 H HN 0.301 nan 8.280 nan 0.000 0.490 191 V N 5.838 125.470 119.914 -0.470 0.000 2.531 191 V HA 0.312 4.440 4.120 0.012 0.000 0.301 191 V C -0.450 175.416 176.094 -0.381 0.000 1.034 191 V CA -0.805 61.321 62.300 -0.291 0.000 0.865 191 V CB 1.685 33.412 31.823 -0.160 0.000 0.995 191 V HN 0.840 nan 8.190 nan 0.000 0.424 192 E N 2.518 122.598 120.200 -0.200 0.000 2.288 192 E HA 0.676 5.033 4.350 0.012 0.000 0.268 192 E C -1.016 175.551 176.600 -0.055 0.000 0.885 192 E CA -0.812 55.518 56.400 -0.117 0.000 0.767 192 E CB 2.979 32.661 29.700 -0.031 0.000 1.220 192 E HN 0.574 nan 8.360 nan 0.000 0.427 193 V N -1.441 118.452 119.914 -0.036 0.000 2.966 193 V HA 0.810 4.937 4.120 0.012 0.000 0.317 193 V C 0.156 176.248 176.094 -0.003 0.000 1.070 193 V CA -0.372 61.919 62.300 -0.015 0.000 1.008 193 V CB 1.222 33.039 31.823 -0.009 0.000 1.070 193 V HN 0.976 nan 8.190 nan 0.000 0.457 194 C N 0.000 119.301 119.300 0.001 0.000 2.653 194 C HA 0.000 4.467 4.460 0.012 0.000 0.325 194 C CA 0.000 59.021 59.018 0.006 0.000 1.963 194 C CB 0.000 27.745 27.740 0.009 0.000 2.134 194 C HN 0.000 nan 8.230 nan 0.000 0.568