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 1iaz_1_A DATA FIRST_RESID 5 DATA SEQUENCE AGAVIDGASL SFDILKTVLE ALGNVKRKIA VGVDNESGKT WTALNTYFRS DATA SEQUENCE GTSDIVLPHK VPHGKALLYN GQKDRGPVAT GAVGVLAYLM SDGNTLAVLF DATA SEQUENCE SVPYDYNWYS NWWNVRIYKG KRRADQRMYE ELYYNLSPFR GDNGWHTRNL DATA SEQUENCE GYGLKSRGFM NSSGHAILEI HVSKA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.659 177.584 0.125 0.000 1.274 5 A CA 0.000 52.104 52.037 0.112 0.000 0.836 5 A CB 0.000 19.053 19.000 0.088 0.000 0.831 6 G N 1.114 110.026 108.800 0.187 0.000 2.491 6 G HA2 0.649 4.609 3.960 -0.000 0.000 0.242 6 G HA3 0.649 4.609 3.960 -0.000 0.000 0.242 6 G C 0.561 175.547 174.900 0.144 0.000 1.266 6 G CA 0.390 45.606 45.100 0.192 0.000 0.844 6 G HN 1.991 nan 8.290 nan 0.000 0.571 7 A N 0.394 123.279 122.820 0.108 0.000 2.366 7 A HA 0.547 4.867 4.320 -0.000 0.000 0.249 7 A C -0.100 177.529 177.584 0.076 0.000 1.084 7 A CA -0.244 51.840 52.037 0.078 0.000 0.794 7 A CB 0.904 19.935 19.000 0.052 0.000 1.034 7 A HN 0.969 nan 8.150 nan 0.000 0.491 8 V N 3.434 123.379 119.914 0.052 0.000 2.349 8 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 8 V C 0.030 176.128 176.094 0.005 0.000 1.014 8 V CA -0.129 62.188 62.300 0.028 0.000 0.826 8 V CB 0.380 32.222 31.823 0.030 0.000 1.009 8 V HN 0.794 nan 8.190 nan 0.000 0.431 9 I N -0.214 120.352 120.570 -0.007 0.000 3.100 9 I HA 0.736 4.906 4.170 -0.000 0.000 0.312 9 I C -0.335 175.759 176.117 -0.038 0.000 1.063 9 I CA -0.962 60.330 61.300 -0.015 0.000 1.031 9 I CB 1.451 39.448 38.000 -0.004 0.000 1.243 9 I HN 0.248 nan 8.210 nan 0.000 0.483 10 D N 2.319 122.696 120.400 -0.038 0.000 2.424 10 D HA 0.138 4.778 4.640 -0.000 0.000 0.244 10 D C 1.195 177.461 176.300 -0.055 0.000 1.134 10 D CA 0.490 54.457 54.000 -0.056 0.000 0.881 10 D CB 1.681 42.454 40.800 -0.046 0.000 1.191 10 D HN 0.831 nan 8.370 nan 0.000 0.445 11 G N 2.332 111.081 108.800 -0.085 0.000 2.513 11 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 11 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 11 G C 1.419 176.313 174.900 -0.010 0.000 1.160 11 G CA 1.166 46.229 45.100 -0.062 0.000 0.767 11 G HN 0.577 nan 8.290 nan 0.000 0.571 12 A N 0.270 123.070 122.820 -0.034 0.000 2.070 12 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 12 A C 2.578 180.155 177.584 -0.012 0.000 1.159 12 A CA 2.060 54.082 52.037 -0.026 0.000 0.656 12 A CB -0.296 18.676 19.000 -0.047 0.000 0.800 12 A HN 0.319 nan 8.150 nan 0.000 0.453 13 S N -0.954 114.739 115.700 -0.012 0.000 2.496 13 S HA 0.101 4.570 4.470 -0.000 0.000 0.224 13 S C 0.579 175.185 174.600 0.011 0.000 0.996 13 S CA -0.196 58.000 58.200 -0.006 0.000 0.927 13 S CB -0.397 62.796 63.200 -0.010 0.000 0.774 13 S HN 0.491 nan 8.310 nan 0.000 0.524 14 L N 3.213 124.452 121.223 0.026 0.000 2.455 14 L HA 0.356 4.695 4.340 -0.000 0.000 0.272 14 L C 0.092 176.999 176.870 0.061 0.000 1.174 14 L CA 0.365 55.229 54.840 0.040 0.000 0.869 14 L CB 0.213 42.290 42.059 0.029 0.000 1.130 14 L HN 0.210 nan 8.230 nan 0.000 0.474 15 S N 3.291 119.029 115.700 0.063 0.000 2.611 15 S HA 0.424 4.894 4.470 -0.000 0.000 0.268 15 S C 0.616 175.313 174.600 0.163 0.000 1.156 15 S CA -0.777 57.455 58.200 0.054 0.000 0.817 15 S CB 0.148 63.350 63.200 0.004 0.000 1.122 15 S HN 0.344 nan 8.310 nan 0.000 0.466 16 F N 1.728 121.664 119.950 -0.024 0.000 2.161 16 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 16 F C 2.082 177.855 175.800 -0.045 0.000 1.089 16 F CA 1.355 59.313 58.000 -0.070 0.000 1.282 16 F CB -1.214 37.714 39.000 -0.121 0.000 1.010 16 F HN 0.613 nan 8.300 nan 0.000 0.485 17 D N 0.076 120.574 120.400 0.164 0.000 2.117 17 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 17 D C 2.394 178.726 176.300 0.053 0.000 0.987 17 D CA 1.022 55.070 54.000 0.081 0.000 0.829 17 D CB -0.380 40.449 40.800 0.049 0.000 0.961 17 D HN 0.160 nan 8.370 nan 0.000 0.460 18 I N 0.722 121.323 120.570 0.052 0.000 2.226 18 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 18 I C 2.424 178.557 176.117 0.027 0.000 1.100 18 I CA 0.748 62.067 61.300 0.032 0.000 1.374 18 I CB -0.362 37.656 38.000 0.029 0.000 1.057 18 I HN -0.009 nan 8.210 nan 0.000 0.413 19 L N -0.338 120.909 121.223 0.041 0.000 2.093 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 19 L C 2.404 179.269 176.870 -0.008 0.000 1.085 19 L CA 1.200 56.048 54.840 0.014 0.000 0.755 19 L CB -0.610 41.460 42.059 0.018 0.000 0.904 19 L HN 0.177 nan 8.230 nan 0.000 0.435 20 K N -0.346 120.055 120.400 0.002 0.000 2.148 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 20 K C 2.177 178.768 176.600 -0.016 0.000 1.050 20 K CA 1.835 58.115 56.287 -0.012 0.000 0.942 20 K CB -0.200 32.300 32.500 -0.000 0.000 0.724 20 K HN 0.479 nan 8.250 nan 0.000 0.446 21 T N -1.449 113.100 114.554 -0.007 0.000 2.896 21 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 21 T C 2.082 176.767 174.700 -0.025 0.000 1.050 21 T CA 0.698 62.790 62.100 -0.013 0.000 1.140 21 T CB -0.394 68.471 68.868 -0.005 0.000 0.877 21 T HN -0.116 nan 8.240 nan 0.000 0.457 22 V N 1.587 121.486 119.914 -0.024 0.000 2.332 22 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 22 V C 2.789 178.848 176.094 -0.058 0.000 1.055 22 V CA 1.526 63.804 62.300 -0.036 0.000 1.038 22 V CB -0.762 31.041 31.823 -0.034 0.000 0.651 22 V HN 0.461 nan 8.190 nan 0.000 0.450 23 L N -0.405 120.781 121.223 -0.062 0.000 2.046 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 23 L C 2.636 179.444 176.870 -0.104 0.000 1.077 23 L CA 1.819 56.605 54.840 -0.089 0.000 0.747 23 L CB -0.492 41.521 42.059 -0.077 0.000 0.896 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 E N -0.087 120.070 120.200 -0.073 0.000 2.077 24 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 24 E C 2.152 178.713 176.600 -0.065 0.000 0.989 24 E CA 1.130 57.490 56.400 -0.067 0.000 0.800 24 E CB -0.193 29.483 29.700 -0.040 0.000 0.746 24 E HN 0.495 nan 8.360 nan 0.000 0.452 25 A N 0.848 123.635 122.820 -0.055 0.000 2.125 25 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 25 A C 2.034 179.582 177.584 -0.060 0.000 1.156 25 A CA 0.777 52.785 52.037 -0.049 0.000 0.671 25 A CB -0.407 18.570 19.000 -0.038 0.000 0.794 25 A HN 0.153 nan 8.150 nan 0.000 0.459 26 L N -1.483 119.692 121.223 -0.081 0.000 2.395 26 L HA 0.198 4.538 4.340 -0.000 0.000 0.218 26 L C 1.421 178.239 176.870 -0.086 0.000 1.130 26 L CA 0.536 55.322 54.840 -0.089 0.000 0.826 26 L CB -0.607 41.386 42.059 -0.110 0.000 0.941 26 L HN 0.642 nan 8.230 nan 0.000 0.451 27 G N 0.132 108.878 108.800 -0.090 0.000 2.685 27 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.387 27 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.387 27 G C -0.417 174.424 174.900 -0.098 0.000 1.324 27 G CA -0.378 44.677 45.100 -0.075 0.000 0.878 27 G HN 0.293 nan 8.290 nan 0.000 0.527 28 N N 0.509 119.177 118.700 -0.054 0.000 3.210 28 N HA 0.356 5.096 4.740 -0.000 0.000 0.314 28 N C 0.580 176.094 175.510 0.005 0.000 1.291 28 N CA 0.460 53.495 53.050 -0.026 0.000 1.202 28 N CB 0.466 38.961 38.487 0.013 0.000 1.475 28 N HN 0.936 nan 8.380 nan 0.000 0.554 29 V N -2.174 117.723 119.914 -0.030 0.000 2.567 29 V HA 0.250 4.370 4.120 -0.000 0.000 0.289 29 V C 1.455 177.641 176.094 0.154 0.000 1.049 29 V CA -0.813 61.509 62.300 0.036 0.000 0.969 29 V CB 1.944 33.770 31.823 0.005 0.000 0.995 29 V HN 0.217 nan 8.190 nan 0.000 0.471 30 K N 1.864 122.381 120.400 0.194 0.000 2.097 30 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 30 K C 0.435 177.209 176.600 0.290 0.000 1.049 30 K CA 1.105 57.544 56.287 0.252 0.000 0.933 30 K CB 0.198 32.810 32.500 0.187 0.000 0.717 30 K HN 0.715 nan 8.250 nan 0.000 0.442 31 R N 1.041 121.688 120.500 0.244 0.000 2.502 31 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 31 R C -1.172 175.234 176.300 0.177 0.000 0.984 31 R CA -0.567 55.679 56.100 0.244 0.000 0.882 31 R CB 1.803 32.228 30.300 0.208 0.000 1.180 31 R HN 0.221 nan 8.270 nan 0.000 0.444 32 K N 1.684 122.186 120.400 0.170 0.000 2.555 32 K HA 0.627 4.947 4.320 -0.000 0.000 0.279 32 K C -1.128 175.499 176.600 0.044 0.000 0.986 32 K CA -0.923 55.399 56.287 0.057 0.000 0.880 32 K CB 2.504 34.976 32.500 -0.046 0.000 1.474 32 K HN 0.430 nan 8.250 nan 0.000 0.433 33 I N 0.162 120.710 120.570 -0.037 0.000 2.722 33 I HA 0.628 4.798 4.170 -0.000 0.000 0.295 33 I C -1.748 174.278 176.117 -0.152 0.000 1.161 33 I CA -0.753 60.495 61.300 -0.088 0.000 1.032 33 I CB 2.319 40.233 38.000 -0.144 0.000 1.244 33 I HN 0.960 nan 8.210 nan 0.000 0.421 34 A N 6.963 129.709 122.820 -0.123 0.000 2.287 34 A HA 0.754 5.074 4.320 -0.000 0.000 0.317 34 A C -1.381 176.143 177.584 -0.100 0.000 1.220 34 A CA -0.458 51.515 52.037 -0.107 0.000 0.835 34 A CB 1.307 20.264 19.000 -0.071 0.000 1.180 34 A HN 0.431 nan 8.150 nan 0.000 0.500 35 V N 1.818 121.688 119.914 -0.073 0.000 2.495 35 V HA 0.785 4.905 4.120 -0.000 0.000 0.298 35 V C 0.607 176.722 176.094 0.035 0.000 1.031 35 V CA -0.102 62.183 62.300 -0.026 0.000 0.871 35 V CB 1.898 33.733 31.823 0.020 0.000 0.988 35 V HN 1.161 nan 8.190 nan 0.000 0.432 36 G N 2.925 111.731 108.800 0.011 0.000 2.666 36 G HA2 0.633 4.593 3.960 -0.000 0.000 0.303 36 G HA3 0.633 4.593 3.960 -0.000 0.000 0.303 36 G C -1.461 173.439 174.900 0.001 0.000 1.412 36 G CA -0.447 44.664 45.100 0.017 0.000 0.979 36 G HN 0.555 nan 8.290 nan 0.000 0.507 37 V N 2.473 122.411 119.914 0.040 0.000 2.409 37 V HA 0.300 4.420 4.120 -0.000 0.000 0.290 37 V C -0.966 175.159 176.094 0.052 0.000 1.017 37 V CA -0.873 61.476 62.300 0.082 0.000 0.841 37 V CB 1.629 33.575 31.823 0.204 0.000 1.003 37 V HN 0.798 nan 8.190 nan 0.000 0.426 38 D N 4.010 124.408 120.400 -0.004 0.000 2.313 38 D HA 0.133 4.773 4.640 -0.000 0.000 0.239 38 D C -0.031 176.246 176.300 -0.038 0.000 1.142 38 D CA -0.113 53.871 54.000 -0.026 0.000 0.847 38 D CB 1.010 41.845 40.800 0.058 0.000 1.082 38 D HN 0.501 nan 8.370 nan 0.000 0.480 39 N N 3.650 122.146 118.700 -0.340 0.000 2.521 39 N HA 0.071 4.811 4.740 -0.000 0.000 0.236 39 N C -0.685 174.639 175.510 -0.311 0.000 1.067 39 N CA -0.133 52.524 53.050 -0.655 0.000 0.939 39 N CB 0.503 38.034 38.487 -1.593 0.000 1.201 39 N HN 0.301 nan 8.380 nan 0.000 0.511 40 E N 1.229 121.414 120.200 -0.025 0.000 2.736 40 E HA 0.042 4.392 4.350 -0.000 0.000 0.208 40 E C 0.712 177.492 176.600 0.300 0.000 0.996 40 E CA 0.030 56.506 56.400 0.126 0.000 1.104 40 E CB 0.027 29.782 29.700 0.093 0.000 1.111 40 E HN 0.665 nan 8.360 nan 0.000 0.455 41 S N -0.640 115.214 115.700 0.255 0.000 2.527 41 S HA 0.105 4.575 4.470 -0.000 0.000 0.222 41 S C 1.674 176.335 174.600 0.101 0.000 0.985 41 S CA 0.714 59.058 58.200 0.240 0.000 0.921 41 S CB 0.055 63.503 63.200 0.412 0.000 0.772 41 S HN 0.320 nan 8.310 nan 0.000 0.529 42 G N 0.717 109.495 108.800 -0.038 0.000 2.179 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 42 G C -0.110 174.725 174.900 -0.108 0.000 0.977 42 G CA 0.383 45.267 45.100 -0.360 0.000 0.641 42 G HN 0.636 nan 8.290 nan 0.000 0.533 43 K N 0.369 120.788 120.400 0.032 0.000 2.371 43 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 43 K C -0.387 176.246 176.600 0.056 0.000 0.934 43 K CA -0.660 55.682 56.287 0.091 0.000 0.798 43 K CB 1.836 34.458 32.500 0.203 0.000 1.204 43 K HN 0.033 nan 8.250 nan 0.000 0.427 44 T N 1.910 116.505 114.554 0.068 0.000 2.901 44 T HA 0.166 4.516 4.350 -0.000 0.000 0.301 44 T C -0.701 174.146 174.700 0.245 0.000 1.012 44 T CA -0.044 62.079 62.100 0.038 0.000 1.135 44 T CB 0.148 69.045 68.868 0.048 0.000 0.936 44 T HN 0.231 nan 8.240 nan 0.000 0.539 45 W N 1.892 123.199 121.300 0.012 0.000 2.551 45 W HA 0.488 5.148 4.660 -0.000 0.000 0.330 45 W C 0.114 176.711 176.519 0.130 0.000 1.063 45 W CA -1.012 56.368 57.345 0.058 0.000 1.222 45 W CB 0.497 29.912 29.460 -0.075 0.000 1.349 45 W HN 0.386 nan 8.180 nan 0.000 0.536 46 T N 2.109 116.902 114.554 0.397 0.000 2.812 46 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 46 T C 0.028 174.766 174.700 0.063 0.000 0.990 46 T CA -0.530 61.639 62.100 0.116 0.000 0.960 46 T CB 1.417 70.268 68.868 -0.030 0.000 0.948 46 T HN 0.474 nan 8.240 nan 0.000 0.438 47 A N 2.972 125.690 122.820 -0.169 0.000 2.567 47 A HA 0.327 4.647 4.320 -0.000 0.000 0.240 47 A C 0.908 178.294 177.584 -0.329 0.000 1.053 47 A CA -0.051 51.605 52.037 -0.634 0.000 0.755 47 A CB -0.058 18.718 19.000 -0.375 0.000 0.978 47 A HN 0.803 nan 8.150 nan 0.000 0.507 48 L N 2.067 123.059 121.223 -0.385 0.000 2.416 48 L HA 0.352 4.692 4.340 -0.000 0.000 0.188 48 L C 0.749 177.532 176.870 -0.145 0.000 1.145 48 L CA 1.859 56.588 54.840 -0.186 0.000 0.826 48 L CB -0.313 41.651 42.059 -0.158 0.000 1.064 48 L HN 1.024 nan 8.230 nan 0.000 0.490 49 N N -2.192 116.409 118.700 -0.165 0.000 3.356 49 N HA 0.192 4.932 4.740 -0.000 0.000 0.246 49 N C -1.304 174.168 175.510 -0.063 0.000 1.480 49 N CA 0.194 53.197 53.050 -0.080 0.000 0.877 49 N CB 0.801 39.273 38.487 -0.025 0.000 1.431 49 N HN 0.141 nan 8.380 nan 0.000 0.500 50 T N -3.497 111.078 114.554 0.035 0.000 2.901 50 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 50 T C -1.543 173.260 174.700 0.171 0.000 1.084 50 T CA -0.633 61.517 62.100 0.082 0.000 1.008 50 T CB 1.878 70.876 68.868 0.216 0.000 1.170 50 T HN 0.620 nan 8.240 nan 0.000 0.509 51 Y N 0.784 121.063 120.300 -0.034 0.000 2.361 51 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 51 Y C -2.370 173.442 175.900 -0.147 0.000 1.044 51 Y CA -2.041 56.048 58.100 -0.018 0.000 1.085 51 Y CB 1.424 39.845 38.460 -0.065 0.000 1.194 51 Y HN 0.728 nan 8.280 nan 0.000 0.438 52 F N 6.734 126.174 119.950 -0.850 0.000 2.402 52 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 52 F C 1.144 176.355 175.800 -0.982 0.000 1.123 52 F CA -0.758 56.826 58.000 -0.693 0.000 1.021 52 F CB 1.651 40.467 39.000 -0.307 0.000 1.160 52 F HN 0.628 nan 8.300 nan 0.000 0.451 53 R N 1.137 121.189 120.500 -0.748 0.000 2.090 53 R HA 0.120 4.460 4.340 -0.000 0.000 0.228 53 R C -0.456 175.648 176.300 -0.326 0.000 1.110 53 R CA 1.038 56.782 56.100 -0.593 0.000 0.973 53 R CB 0.105 29.847 30.300 -0.930 0.000 0.869 53 R HN 0.465 nan 8.270 nan 0.000 0.440 54 S N -0.986 114.589 115.700 -0.207 0.000 2.572 54 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 54 S C -0.703 173.946 174.600 0.081 0.000 1.150 54 S CA -0.537 57.620 58.200 -0.073 0.000 0.944 54 S CB 1.767 64.920 63.200 -0.079 0.000 1.071 54 S HN 0.736 nan 8.310 nan 0.000 0.479 55 G N 1.382 110.197 108.800 0.025 0.000 2.548 55 G HA2 0.203 4.163 3.960 -0.000 0.000 0.208 55 G HA3 0.203 4.163 3.960 -0.000 0.000 0.208 55 G C -0.376 174.368 174.900 -0.260 0.000 1.308 55 G CA -0.024 45.077 45.100 0.002 0.000 0.924 55 G HN 1.184 nan 8.290 nan 0.000 0.540 56 T N -1.967 112.299 114.554 -0.480 0.000 2.739 56 T HA 0.738 5.088 4.350 -0.000 0.000 0.303 56 T C -1.132 173.103 174.700 -0.775 0.000 1.389 56 T CA 0.982 62.553 62.100 -0.882 0.000 1.001 56 T CB 1.369 69.987 68.868 -0.416 0.000 1.436 56 T HN 2.200 nan 8.240 nan 0.000 0.500 57 S N 0.142 115.456 115.700 -0.642 0.000 2.547 57 S HA 0.472 4.942 4.470 -0.000 0.000 0.281 57 S C -0.392 174.090 174.600 -0.195 0.000 1.118 57 S CA -0.569 57.438 58.200 -0.322 0.000 0.947 57 S CB 1.566 64.648 63.200 -0.196 0.000 1.053 57 S HN 0.676 nan 8.310 nan 0.000 0.482 58 D N 2.532 122.844 120.400 -0.148 0.000 2.355 58 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 58 D C 0.915 177.192 176.300 -0.039 0.000 1.004 58 D CA 0.659 54.607 54.000 -0.087 0.000 0.880 58 D CB -0.013 40.741 40.800 -0.077 0.000 0.911 58 D HN 0.728 nan 8.370 nan 0.000 0.528 59 I N -2.158 118.397 120.570 -0.026 0.000 3.133 59 I HA 0.522 4.692 4.170 -0.000 0.000 0.311 59 I C 0.026 176.271 176.117 0.213 0.000 1.072 59 I CA -1.321 60.019 61.300 0.067 0.000 1.015 59 I CB 2.003 40.039 38.000 0.060 0.000 1.233 59 I HN -0.280 nan 8.210 nan 0.000 0.473 60 V N 0.904 120.960 119.914 0.236 0.000 2.994 60 V HA 0.557 4.677 4.120 -0.000 0.000 0.318 60 V C -0.090 176.185 176.094 0.301 0.000 1.085 60 V CA -1.043 61.418 62.300 0.267 0.000 0.998 60 V CB 1.613 33.524 31.823 0.148 0.000 1.063 60 V HN 0.751 nan 8.190 nan 0.000 0.447 61 L N 2.457 123.769 121.223 0.149 0.000 2.453 61 L HA 0.337 4.676 4.340 -0.000 0.000 0.272 61 L C -2.058 174.912 176.870 0.166 0.000 1.182 61 L CA -1.258 53.610 54.840 0.048 0.000 0.858 61 L CB 0.539 42.478 42.059 -0.200 0.000 1.120 61 L HN 0.513 nan 8.230 nan 0.000 0.474 62 P HA -0.053 nan 4.420 nan 0.000 0.264 62 P C 0.138 177.620 177.300 0.304 0.000 1.193 62 P CA 0.215 63.472 63.100 0.262 0.000 0.763 62 P CB 0.541 32.392 31.700 0.253 0.000 0.810 63 H N 4.014 123.178 119.070 0.157 0.000 2.293 63 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 63 H C 0.245 175.701 175.328 0.213 0.000 1.082 63 H CA 1.850 57.982 56.048 0.140 0.000 1.308 63 H CB 0.351 30.167 29.762 0.089 0.000 1.375 63 H HN 0.134 nan 8.280 nan 0.000 0.495 64 K N 0.460 120.925 120.400 0.109 0.000 2.324 64 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 64 K C -1.342 175.303 176.600 0.075 0.000 0.932 64 K CA -0.878 55.438 56.287 0.048 0.000 0.799 64 K CB 2.881 35.408 32.500 0.045 0.000 1.154 64 K HN -0.055 nan 8.250 nan 0.000 0.425 65 V N 4.563 124.494 119.914 0.028 0.000 2.385 65 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 65 V C -2.399 173.552 176.094 -0.238 0.000 1.012 65 V CA -1.846 60.379 62.300 -0.124 0.000 0.832 65 V CB 1.476 33.159 31.823 -0.233 0.000 1.028 65 V HN 0.540 nan 8.190 nan 0.000 0.436 66 P HA 0.201 nan 4.420 nan 0.000 0.274 66 P C -0.393 176.757 177.300 -0.250 0.000 1.256 66 P CA -0.334 62.670 63.100 -0.159 0.000 0.795 66 P CB 0.402 32.056 31.700 -0.077 0.000 1.038 67 H N 0.339 119.257 119.070 -0.254 0.000 2.897 67 H HA 0.308 4.864 4.556 0.000 0.000 0.347 67 H C 1.387 176.608 175.328 -0.178 0.000 1.068 67 H CA 1.784 57.686 56.048 -0.244 0.000 1.426 67 H CB -0.447 29.231 29.762 -0.140 0.000 1.410 67 H HN 0.701 nan 8.280 nan 0.000 0.597 68 G N 3.282 111.577 108.800 -0.840 0.000 2.176 68 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 68 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 68 G C -0.141 174.572 174.900 -0.311 0.000 0.979 68 G CA 0.306 45.056 45.100 -0.583 0.000 0.641 68 G HN 0.667 nan 8.290 nan 0.000 0.530 69 K N 0.007 120.228 120.400 -0.298 0.000 2.340 69 K HA 0.890 5.210 4.320 -0.000 0.000 0.244 69 K C -0.175 176.291 176.600 -0.223 0.000 0.973 69 K CA -0.009 56.152 56.287 -0.210 0.000 0.828 69 K CB 2.157 34.553 32.500 -0.174 0.000 1.226 69 K HN 0.850 nan 8.250 nan 0.000 0.437 70 A N 1.578 124.317 122.820 -0.135 0.000 2.386 70 A HA 0.672 4.992 4.320 -0.000 0.000 0.311 70 A C -0.807 176.749 177.584 -0.047 0.000 1.068 70 A CA -0.833 51.145 52.037 -0.099 0.000 0.743 70 A CB 0.681 19.650 19.000 -0.052 0.000 1.258 70 A HN 0.608 nan 8.150 nan 0.000 0.429 71 L N -0.003 121.211 121.223 -0.015 0.000 2.343 71 L HA 0.910 5.250 4.340 -0.000 0.000 0.275 71 L C -0.983 175.940 176.870 0.089 0.000 1.056 71 L CA -0.690 54.182 54.840 0.053 0.000 0.804 71 L CB 0.632 42.740 42.059 0.082 0.000 1.203 71 L HN 0.387 nan 8.230 nan 0.000 0.440 72 L N 3.338 124.633 121.223 0.120 0.000 2.341 72 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 72 L C -0.758 176.247 176.870 0.225 0.000 1.005 72 L CA -0.100 54.814 54.840 0.124 0.000 0.818 72 L CB 1.315 43.420 42.059 0.077 0.000 1.259 72 L HN 0.720 nan 8.230 nan 0.000 0.418 73 Y N 3.764 124.087 120.300 0.039 0.000 2.644 73 Y HA 0.648 5.198 4.550 0.000 0.000 0.338 73 Y C -0.924 174.970 175.900 -0.010 0.000 1.119 73 Y CA -1.196 56.934 58.100 0.049 0.000 1.060 73 Y CB 2.024 40.541 38.460 0.096 0.000 1.294 73 Y HN 0.768 nan 8.280 nan 0.000 0.472 74 N N 0.919 119.230 118.700 -0.649 0.000 2.825 74 N HA 0.719 5.459 4.740 -0.000 0.000 0.253 74 N C -1.505 173.662 175.510 -0.572 0.000 1.426 74 N CA -0.777 51.994 53.050 -0.465 0.000 0.851 74 N CB 2.202 40.533 38.487 -0.260 0.000 1.470 74 N HN 0.957 nan 8.380 nan 0.000 0.517 75 G N -0.700 107.930 108.800 -0.283 0.000 2.660 75 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 75 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 75 G C -2.066 172.830 174.900 -0.007 0.000 1.432 75 G CA -0.668 44.402 45.100 -0.050 0.000 0.807 75 G HN 0.876 nan 8.290 nan 0.000 0.485 76 Q N -1.009 118.817 119.800 0.042 0.000 2.687 76 Q HA 0.423 4.763 4.340 -0.000 0.000 0.295 76 Q C -1.007 175.025 176.000 0.053 0.000 0.920 76 Q CA -1.212 54.615 55.803 0.040 0.000 0.766 76 Q CB 1.698 30.422 28.738 -0.023 0.000 1.467 76 Q HN 0.746 nan 8.270 nan 0.000 0.415 77 K N 0.679 121.123 120.400 0.073 0.000 2.276 77 K HA 0.175 4.495 4.320 -0.000 0.000 0.259 77 K C -0.681 175.923 176.600 0.007 0.000 1.001 77 K CA -0.409 55.918 56.287 0.066 0.000 0.927 77 K CB 0.329 32.894 32.500 0.108 0.000 0.969 77 K HN 0.435 nan 8.250 nan 0.000 0.490 78 D N 1.770 122.163 120.400 -0.012 0.000 2.443 78 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 78 D C 0.143 176.432 176.300 -0.018 0.000 1.136 78 D CA 0.198 54.175 54.000 -0.039 0.000 0.879 78 D CB 0.549 41.322 40.800 -0.045 0.000 1.195 78 D HN 0.320 nan 8.370 nan 0.000 0.443 79 R N 0.938 121.422 120.500 -0.027 0.000 2.594 79 R HA 0.531 4.871 4.340 -0.000 0.000 0.272 79 R C 0.947 177.241 176.300 -0.010 0.000 1.074 79 R CA -0.302 55.790 56.100 -0.013 0.000 1.105 79 R CB 0.106 30.393 30.300 -0.021 0.000 1.008 79 R HN 0.737 nan 8.270 nan 0.000 0.472 80 G N 2.333 111.134 108.800 0.002 0.000 2.525 80 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.685 80 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.685 80 G C -2.534 172.369 174.900 0.004 0.000 1.290 80 G CA -0.968 44.133 45.100 0.000 0.000 0.915 80 G HN 0.493 nan 8.290 nan 0.000 0.548 81 P HA 0.396 nan 4.420 nan 0.000 0.241 81 P C -0.425 176.853 177.300 -0.037 0.000 1.760 81 P CA 0.242 63.338 63.100 -0.006 0.000 1.081 81 P CB 0.538 32.237 31.700 -0.003 0.000 1.975 82 V N 1.841 121.722 119.914 -0.055 0.000 2.623 82 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 82 V C 0.032 176.002 176.094 -0.206 0.000 1.054 82 V CA -0.831 61.405 62.300 -0.106 0.000 0.882 82 V CB 2.086 33.866 31.823 -0.072 0.000 1.002 82 V HN 0.300 nan 8.190 nan 0.000 0.424 83 A N 4.980 127.566 122.820 -0.390 0.000 3.077 83 A HA 0.593 4.913 4.320 -0.000 0.000 0.255 83 A C 0.616 177.828 177.584 -0.620 0.000 1.728 83 A CA 0.479 51.931 52.037 -0.976 0.000 1.383 83 A CB -1.080 17.308 19.000 -1.020 0.000 1.097 83 A HN 1.203 nan 8.150 nan 0.000 0.634 84 T N -2.961 111.471 114.554 -0.204 0.000 2.888 84 T HA 0.822 5.172 4.350 -0.000 0.000 0.288 84 T C 0.381 175.181 174.700 0.167 0.000 1.063 84 T CA -0.162 61.943 62.100 0.008 0.000 1.010 84 T CB 1.820 70.672 68.868 -0.026 0.000 1.214 84 T HN 0.563 nan 8.240 nan 0.000 0.533 85 G N -0.593 108.287 108.800 0.133 0.000 3.122 85 G HA2 0.705 4.665 3.960 -0.000 0.000 0.180 85 G HA3 0.705 4.665 3.960 -0.000 0.000 0.180 85 G C -1.130 173.856 174.900 0.144 0.000 1.279 85 G CA -0.718 44.474 45.100 0.153 0.000 0.987 85 G HN 1.175 nan 8.290 nan 0.000 0.589 86 A N -0.433 122.505 122.820 0.196 0.000 2.363 86 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 86 A C -1.167 176.614 177.584 0.328 0.000 1.237 86 A CA -0.407 51.819 52.037 0.315 0.000 0.773 86 A CB 1.176 20.387 19.000 0.352 0.000 1.153 86 A HN 0.964 nan 8.150 nan 0.000 0.473 87 V N 1.834 121.817 119.914 0.115 0.000 2.623 87 V HA 0.908 5.028 4.120 -0.000 0.000 0.304 87 V C 0.457 176.142 176.094 -0.681 0.000 1.054 87 V CA 0.249 62.394 62.300 -0.258 0.000 0.882 87 V CB 1.578 33.212 31.823 -0.314 0.000 1.002 87 V HN 1.421 nan 8.190 nan 0.000 0.424 88 G N 2.636 110.609 108.800 -1.377 0.000 2.548 88 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 88 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 88 G C -2.100 172.173 174.900 -1.046 0.000 1.349 88 G CA -0.474 43.827 45.100 -1.333 0.000 0.792 88 G HN 0.619 nan 8.290 nan 0.000 0.481 89 V N 0.187 119.794 119.914 -0.512 0.000 2.760 89 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 89 V C -0.619 175.447 176.094 -0.048 0.000 1.077 89 V CA -0.662 61.551 62.300 -0.145 0.000 0.910 89 V CB 1.414 33.251 31.823 0.023 0.000 1.008 89 V HN 1.027 nan 8.190 nan 0.000 0.424 90 L N 2.308 123.565 121.223 0.057 0.000 2.346 90 L HA 1.120 5.460 4.340 -0.000 0.000 0.274 90 L C -0.229 176.652 176.870 0.018 0.000 1.007 90 L CA -0.635 54.214 54.840 0.015 0.000 0.818 90 L CB 1.911 43.973 42.059 0.005 0.000 1.284 90 L HN 0.717 nan 8.230 nan 0.000 0.424 91 A N 1.907 124.683 122.820 -0.074 0.000 2.393 91 A HA 0.821 5.141 4.320 -0.000 0.000 0.306 91 A C -1.782 175.684 177.584 -0.196 0.000 1.050 91 A CA -0.402 51.590 52.037 -0.075 0.000 0.724 91 A CB 1.039 19.977 19.000 -0.104 0.000 1.248 91 A HN 0.670 nan 8.150 nan 0.000 0.424 92 Y N 0.750 120.966 120.300 -0.139 0.000 2.425 92 Y HA 0.532 5.082 4.550 -0.000 0.000 0.344 92 Y C -0.284 175.523 175.900 -0.156 0.000 0.969 92 Y CA -0.612 57.408 58.100 -0.133 0.000 1.052 92 Y CB 2.208 40.557 38.460 -0.185 0.000 1.215 92 Y HN 0.654 nan 8.280 nan 0.000 0.451 93 L N 4.822 126.067 121.223 0.037 0.000 2.281 93 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 93 L C -0.545 176.364 176.870 0.066 0.000 1.074 93 L CA -0.045 54.803 54.840 0.013 0.000 0.817 93 L CB 0.207 42.269 42.059 0.005 0.000 1.168 93 L HN 0.630 nan 8.230 nan 0.000 0.434 94 M N 2.545 122.152 119.600 0.011 0.000 2.227 94 M HA 0.142 4.622 4.480 -0.000 0.000 0.316 94 M C 1.657 178.022 176.300 0.108 0.000 1.144 94 M CA -0.164 55.190 55.300 0.089 0.000 1.121 94 M CB 1.149 33.754 32.600 0.007 0.000 1.440 94 M HN 0.691 nan 8.290 nan 0.000 0.473 95 S N 0.694 116.486 115.700 0.154 0.000 2.420 95 S HA -0.156 4.314 4.470 -0.000 0.000 0.237 95 S C 1.046 175.690 174.600 0.073 0.000 1.023 95 S CA 1.871 60.135 58.200 0.107 0.000 0.991 95 S CB -0.379 62.886 63.200 0.108 0.000 0.792 95 S HN 0.808 nan 8.310 nan 0.000 0.488 96 D N -0.746 119.694 120.400 0.065 0.000 2.328 96 D HA 0.235 4.875 4.640 -0.000 0.000 0.226 96 D C 1.171 177.491 176.300 0.033 0.000 1.066 96 D CA 0.753 54.784 54.000 0.051 0.000 0.861 96 D CB -0.677 40.160 40.800 0.061 0.000 0.912 96 D HN 0.373 nan 8.370 nan 0.000 0.521 97 G N -0.160 108.655 108.800 0.025 0.000 2.179 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 97 G C 0.099 174.991 174.900 -0.014 0.000 0.977 97 G CA -0.062 45.045 45.100 0.012 0.000 0.641 97 G HN 0.416 nan 8.290 nan 0.000 0.533 98 N N 0.380 119.051 118.700 -0.049 0.000 2.463 98 N HA 0.561 5.301 4.740 -0.000 0.000 0.270 98 N C -0.198 175.249 175.510 -0.105 0.000 1.205 98 N CA 0.267 53.251 53.050 -0.110 0.000 0.974 98 N CB 0.990 39.313 38.487 -0.274 0.000 1.197 98 N HN 0.107 nan 8.380 nan 0.000 0.504 99 T N 1.491 115.995 114.554 -0.082 0.000 2.758 99 T HA 0.248 4.598 4.350 -0.000 0.000 0.285 99 T C -0.089 174.577 174.700 -0.057 0.000 0.981 99 T CA -0.587 61.476 62.100 -0.063 0.000 0.965 99 T CB 0.792 69.632 68.868 -0.047 0.000 0.927 99 T HN 0.135 nan 8.240 nan 0.000 0.448 100 L N 3.983 125.114 121.223 -0.153 0.000 2.265 100 L HA 0.734 5.074 4.340 -0.000 0.000 0.288 100 L C -0.306 176.533 176.870 -0.050 0.000 1.058 100 L CA -0.362 54.362 54.840 -0.192 0.000 0.809 100 L CB 0.180 41.898 42.059 -0.568 0.000 1.179 100 L HN 0.766 nan 8.230 nan 0.000 0.429 101 A N 5.452 128.318 122.820 0.077 0.000 2.350 101 A HA 0.755 5.075 4.320 -0.000 0.000 0.324 101 A C -1.181 176.506 177.584 0.172 0.000 1.118 101 A CA -0.501 51.616 52.037 0.133 0.000 0.783 101 A CB 1.842 20.981 19.000 0.231 0.000 1.236 101 A HN 0.488 nan 8.150 nan 0.000 0.457 102 V N 2.800 122.827 119.914 0.189 0.000 2.577 102 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 102 V C -0.717 175.549 176.094 0.286 0.000 1.042 102 V CA -0.436 62.029 62.300 0.275 0.000 0.872 102 V CB 1.417 33.417 31.823 0.294 0.000 0.998 102 V HN 0.907 nan 8.190 nan 0.000 0.423 103 L N 6.445 127.860 121.223 0.320 0.000 2.322 103 L HA 0.900 5.240 4.340 -0.000 0.000 0.279 103 L C -0.972 176.144 176.870 0.411 0.000 1.036 103 L CA 0.027 55.012 54.840 0.242 0.000 0.807 103 L CB 1.427 43.618 42.059 0.220 0.000 1.226 103 L HN 0.611 nan 8.230 nan 0.000 0.433 104 F N 1.636 121.740 119.950 0.258 0.000 2.581 104 F HA 0.765 5.292 4.527 0.000 0.000 0.311 104 F C -0.678 175.263 175.800 0.235 0.000 1.113 104 F CA -0.897 57.266 58.000 0.271 0.000 0.935 104 F CB 1.566 40.680 39.000 0.190 0.000 1.232 104 F HN 0.467 nan 8.300 nan 0.000 0.445 105 S N 2.770 118.740 115.700 0.450 0.000 2.779 105 S HA 0.674 5.144 4.470 -0.000 0.000 0.293 105 S C -1.705 173.110 174.600 0.358 0.000 1.150 105 S CA -0.460 57.937 58.200 0.329 0.000 1.057 105 S CB 1.117 64.554 63.200 0.395 0.000 1.021 105 S HN 0.675 nan 8.310 nan 0.000 0.485 106 V N 7.755 127.847 119.914 0.297 0.000 2.266 106 V HA 0.469 4.589 4.120 -0.000 0.000 0.271 106 V C -2.060 174.117 176.094 0.138 0.000 1.032 106 V CA -1.693 60.761 62.300 0.257 0.000 0.806 106 V CB 0.854 32.843 31.823 0.277 0.000 1.052 106 V HN 0.696 nan 8.190 nan 0.000 0.449 107 P HA 0.053 nan 4.420 nan 0.000 0.272 107 P C 0.086 177.291 177.300 -0.158 0.000 1.230 107 P CA -0.078 62.988 63.100 -0.056 0.000 0.788 107 P CB 1.543 33.226 31.700 -0.028 0.000 0.949 108 Y N 0.989 121.239 120.300 -0.083 0.000 2.206 108 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 108 Y C 0.897 176.747 175.900 -0.083 0.000 1.123 108 Y CA 1.150 59.225 58.100 -0.042 0.000 1.142 108 Y CB -0.220 38.259 38.460 0.032 0.000 1.006 108 Y HN 0.201 nan 8.280 nan 0.000 0.518 109 D N 0.068 120.551 120.400 0.138 0.000 2.422 109 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 109 D C -0.347 175.956 176.300 0.005 0.000 1.190 109 D CA -0.064 54.023 54.000 0.144 0.000 0.905 109 D CB -0.187 40.840 40.800 0.378 0.000 1.034 109 D HN 0.299 nan 8.370 nan 0.000 0.507 110 Y N 1.809 122.156 120.300 0.078 0.000 2.578 110 Y HA 0.031 4.581 4.550 0.000 0.000 0.297 110 Y C 1.814 177.707 175.900 -0.012 0.000 1.176 110 Y CA 0.076 58.207 58.100 0.053 0.000 1.315 110 Y CB -0.058 38.394 38.460 -0.014 0.000 1.031 110 Y HN 0.380 nan 8.280 nan 0.000 0.524 111 N N -1.496 117.239 118.700 0.058 0.000 2.300 111 N HA -0.135 4.605 4.740 -0.000 0.000 0.179 111 N C 0.786 176.048 175.510 -0.414 0.000 1.016 111 N CA 1.272 54.213 53.050 -0.183 0.000 0.876 111 N CB -0.250 38.107 38.487 -0.217 0.000 0.979 111 N HN 0.470 nan 8.380 nan 0.000 0.432 112 W N -1.198 119.987 121.300 -0.190 0.000 2.773 112 W HA 0.291 4.952 4.660 0.000 0.000 0.297 112 W C -0.206 176.076 176.519 -0.394 0.000 1.050 112 W CA -0.348 56.764 57.345 -0.389 0.000 1.467 112 W CB 0.333 29.367 29.460 -0.710 0.000 0.977 112 W HN -0.175 nan 8.180 nan 0.000 0.573 113 Y N -0.124 120.367 120.300 0.319 0.000 2.633 113 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 113 Y C 0.487 176.551 175.900 0.273 0.000 1.045 113 Y CA -2.173 56.105 58.100 0.297 0.000 1.098 113 Y CB 1.355 39.958 38.460 0.239 0.000 1.296 113 Y HN -0.467 nan 8.280 nan 0.000 0.494 114 S N -0.136 115.890 115.700 0.543 0.000 2.697 114 S HA 0.414 4.884 4.470 -0.000 0.000 0.289 114 S C -1.269 173.482 174.600 0.252 0.000 1.149 114 S CA -1.060 57.340 58.200 0.332 0.000 0.850 114 S CB 1.333 64.560 63.200 0.045 0.000 1.151 114 S HN 0.510 nan 8.310 nan 0.000 0.491 115 N N 0.333 119.103 118.700 0.117 0.000 2.530 115 N HA 0.465 5.205 4.740 -0.000 0.000 0.273 115 N C -1.426 173.980 175.510 -0.173 0.000 1.173 115 N CA 0.207 53.338 53.050 0.135 0.000 0.967 115 N CB 0.244 38.807 38.487 0.127 0.000 1.109 115 N HN 0.494 nan 8.380 nan 0.000 0.453 116 W N 1.501 122.976 121.300 0.292 0.000 3.083 116 W HA 0.601 5.262 4.660 0.000 0.000 0.333 116 W C -0.588 176.175 176.519 0.407 0.000 1.217 116 W CA -0.714 56.780 57.345 0.248 0.000 1.170 116 W CB 1.055 30.587 29.460 0.121 0.000 1.437 116 W HN 0.378 nan 8.180 nan 0.000 0.557 117 W N 1.510 123.058 121.300 0.413 0.000 3.025 117 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 117 W C -1.810 174.921 176.519 0.352 0.000 1.246 117 W CA -0.913 56.643 57.345 0.352 0.000 1.178 117 W CB 1.550 31.183 29.460 0.290 0.000 1.463 117 W HN 0.426 nan 8.180 nan 0.000 0.578 118 N N 0.065 119.039 118.700 0.456 0.000 2.961 118 N HA 0.568 5.308 4.740 -0.000 0.000 0.245 118 N C -2.308 173.441 175.510 0.398 0.000 1.404 118 N CA -0.337 52.811 53.050 0.164 0.000 0.880 118 N CB 2.498 40.984 38.487 -0.002 0.000 1.461 118 N HN 0.567 nan 8.380 nan 0.000 0.510 119 V N 1.041 121.140 119.914 0.307 0.000 2.932 119 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 119 V C -1.443 174.757 176.094 0.177 0.000 1.147 119 V CA -0.478 62.012 62.300 0.317 0.000 0.951 119 V CB 1.978 34.073 31.823 0.452 0.000 1.031 119 V HN 0.843 nan 8.190 nan 0.000 0.426 120 R N 5.084 125.657 120.500 0.121 0.000 2.629 120 R HA 0.573 4.913 4.340 -0.000 0.000 0.266 120 R C -2.141 174.157 176.300 -0.003 0.000 1.051 120 R CA -0.710 55.395 56.100 0.009 0.000 0.895 120 R CB 1.896 32.109 30.300 -0.145 0.000 1.246 120 R HN 0.748 nan 8.270 nan 0.000 0.459 121 I N 4.206 124.743 120.570 -0.055 0.000 2.321 121 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 121 I C -0.790 175.231 176.117 -0.160 0.000 0.998 121 I CA -0.657 60.568 61.300 -0.125 0.000 1.227 121 I CB 0.963 38.800 38.000 -0.271 0.000 1.368 121 I HN 0.511 nan 8.210 nan 0.000 0.466 122 Y N 5.446 125.663 120.300 -0.137 0.000 2.376 122 Y HA 0.324 4.874 4.550 -0.000 0.000 0.325 122 Y C 0.469 176.299 175.900 -0.115 0.000 1.199 122 Y CA -0.501 57.553 58.100 -0.077 0.000 1.206 122 Y CB 1.064 39.488 38.460 -0.061 0.000 1.229 122 Y HN 0.370 nan 8.280 nan 0.000 0.480 123 K N 1.929 122.412 120.400 0.138 0.000 2.298 123 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 123 K C 0.456 177.096 176.600 0.067 0.000 1.032 123 K CA 0.328 56.669 56.287 0.090 0.000 0.958 123 K CB 0.506 33.086 32.500 0.133 0.000 0.978 123 K HN 0.947 nan 8.250 nan 0.000 0.472 124 G N 2.199 111.017 108.800 0.029 0.000 2.752 124 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.234 124 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.234 124 G C -0.725 174.173 174.900 -0.004 0.000 1.367 124 G CA -0.521 44.589 45.100 0.016 0.000 0.879 124 G HN 0.641 nan 8.290 nan 0.000 0.563 125 K N 0.925 121.316 120.400 -0.014 0.000 2.310 125 K HA 0.349 4.669 4.320 -0.000 0.000 0.290 125 K C -0.165 176.398 176.600 -0.062 0.000 1.077 125 K CA -0.370 55.896 56.287 -0.035 0.000 0.922 125 K CB 0.139 32.623 32.500 -0.026 0.000 1.057 125 K HN 0.418 nan 8.250 nan 0.000 0.479 126 R N 4.731 125.166 120.500 -0.107 0.000 2.371 126 R HA 0.242 4.582 4.340 -0.000 0.000 0.312 126 R C -0.396 175.777 176.300 -0.213 0.000 0.980 126 R CA -0.676 55.310 56.100 -0.189 0.000 0.867 126 R CB 1.237 31.334 30.300 -0.337 0.000 1.163 126 R HN 0.643 nan 8.270 nan 0.000 0.492 127 R N 0.910 121.314 120.500 -0.160 0.000 2.643 127 R HA 0.271 4.611 4.340 -0.000 0.000 0.270 127 R C 0.296 176.495 176.300 -0.169 0.000 1.061 127 R CA -0.098 55.921 56.100 -0.136 0.000 1.107 127 R CB 0.674 30.920 30.300 -0.090 0.000 0.999 127 R HN 0.549 nan 8.270 nan 0.000 0.460 128 A N 2.502 125.248 122.820 -0.123 0.000 2.440 128 A HA 0.235 4.555 4.320 -0.000 0.000 0.251 128 A C -0.377 177.134 177.584 -0.121 0.000 1.089 128 A CA -0.139 51.835 52.037 -0.105 0.000 0.779 128 A CB 0.135 19.129 19.000 -0.010 0.000 1.022 128 A HN 0.819 nan 8.150 nan 0.000 0.492 129 D N -0.103 120.121 120.400 -0.292 0.000 2.779 129 D HA 0.225 4.865 4.640 -0.000 0.000 0.331 129 D C 0.449 176.150 176.300 -0.998 0.000 1.331 129 D CA -0.475 53.144 54.000 -0.636 0.000 0.866 129 D CB 0.165 40.759 40.800 -0.344 0.000 1.409 129 D HN 0.248 nan 8.370 nan 0.000 0.486 130 Q N -0.162 118.972 119.800 -1.110 0.000 2.135 130 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 130 Q C 1.742 177.640 176.000 -0.169 0.000 0.981 130 Q CA 1.935 57.385 55.803 -0.589 0.000 0.856 130 Q CB 0.044 28.638 28.738 -0.241 0.000 0.902 130 Q HN 0.449 nan 8.270 nan 0.000 0.425 131 R N -0.600 119.789 120.500 -0.185 0.000 2.066 131 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 131 R C 2.385 178.637 176.300 -0.081 0.000 1.131 131 R CA 1.596 57.636 56.100 -0.100 0.000 0.955 131 R CB -0.403 29.838 30.300 -0.099 0.000 0.851 131 R HN 0.447 nan 8.270 nan 0.000 0.432 132 M N 0.013 119.539 119.600 -0.123 0.000 2.117 132 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 132 M C 2.179 178.478 176.300 -0.002 0.000 1.065 132 M CA 1.653 56.906 55.300 -0.079 0.000 1.114 132 M CB -0.262 32.225 32.600 -0.189 0.000 1.361 132 M HN 0.119 nan 8.290 nan 0.000 0.408 133 Y N 1.329 121.577 120.300 -0.088 0.000 2.128 133 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 133 Y C 1.815 177.739 175.900 0.039 0.000 1.154 133 Y CA 2.330 60.419 58.100 -0.019 0.000 1.149 133 Y CB -0.661 37.815 38.460 0.026 0.000 0.976 133 Y HN 0.379 nan 8.280 nan 0.000 0.505 134 E N -0.001 119.984 120.200 -0.358 0.000 2.110 134 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 134 E C 2.179 178.728 176.600 -0.085 0.000 0.988 134 E CA 1.264 57.517 56.400 -0.245 0.000 0.804 134 E CB -0.200 29.488 29.700 -0.020 0.000 0.745 134 E HN 0.654 nan 8.360 nan 0.000 0.458 135 E N 0.764 120.926 120.200 -0.062 0.000 2.031 135 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 135 E C 2.162 178.734 176.600 -0.046 0.000 0.994 135 E CA 0.749 57.140 56.400 -0.016 0.000 0.800 135 E CB 0.048 29.781 29.700 0.055 0.000 0.752 135 E HN 0.194 nan 8.360 nan 0.000 0.447 136 L N -0.274 120.927 121.223 -0.037 0.000 2.141 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 136 L C 2.420 179.199 176.870 -0.151 0.000 1.094 136 L CA 0.959 55.769 54.840 -0.050 0.000 0.763 136 L CB -0.344 41.745 42.059 0.050 0.000 0.908 136 L HN 0.250 nan 8.230 nan 0.000 0.437 137 Y N -1.004 119.044 120.300 -0.420 0.000 2.269 137 Y HA -0.186 4.364 4.550 -0.000 0.000 0.294 137 Y C 2.103 177.574 175.900 -0.716 0.000 1.120 137 Y CA 1.429 59.147 58.100 -0.636 0.000 1.159 137 Y CB -0.006 37.864 38.460 -0.984 0.000 1.024 137 Y HN 0.008 nan 8.280 nan 0.000 0.532 138 Y N -0.899 119.203 120.300 -0.330 0.000 2.396 138 Y HA 0.057 4.607 4.550 0.000 0.000 0.292 138 Y C 1.719 177.439 175.900 -0.299 0.000 1.128 138 Y CA 0.839 58.729 58.100 -0.350 0.000 1.194 138 Y CB -0.131 38.206 38.460 -0.206 0.000 1.124 138 Y HN 0.059 nan 8.280 nan 0.000 0.543 139 N N -0.548 118.111 118.700 -0.068 0.000 2.220 139 N HA 0.173 4.913 4.740 -0.000 0.000 0.195 139 N C 0.392 175.822 175.510 -0.132 0.000 1.123 139 N CA 0.448 53.443 53.050 -0.093 0.000 0.874 139 N CB 0.712 39.165 38.487 -0.057 0.000 0.995 139 N HN 0.280 nan 8.380 nan 0.000 0.498 140 L N 0.894 122.014 121.223 -0.171 0.000 3.141 140 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 140 L C -0.353 176.359 176.870 -0.264 0.000 1.281 140 L CA -0.224 54.504 54.840 -0.187 0.000 1.037 140 L CB -0.065 41.900 42.059 -0.157 0.000 1.407 140 L HN -0.154 nan 8.230 nan 0.000 0.566 141 S N 0.963 116.484 115.700 -0.297 0.000 3.527 141 S HA -0.088 4.382 4.470 -0.000 0.000 0.409 141 S C -2.048 172.231 174.600 -0.535 0.000 0.900 141 S CA -0.244 57.733 58.200 -0.372 0.000 1.320 141 S CB -1.315 61.690 63.200 -0.325 0.000 0.915 141 S HN 0.363 nan 8.310 nan 0.000 0.575 142 P HA 0.412 nan 4.420 nan 0.000 0.274 142 P C -0.109 176.932 177.300 -0.432 0.000 1.246 142 P CA -0.422 62.395 63.100 -0.472 0.000 0.795 142 P CB 0.424 31.943 31.700 -0.302 0.000 1.006 143 F N -0.055 119.618 119.950 -0.461 0.000 2.379 143 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 143 F C 1.711 177.270 175.800 -0.402 0.000 1.096 143 F CA -0.496 57.109 58.000 -0.659 0.000 1.105 143 F CB 0.673 38.843 39.000 -1.384 0.000 1.189 143 F HN 0.175 nan 8.300 nan 0.000 0.515 144 R N 0.477 120.775 120.500 -0.336 0.000 2.490 144 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 144 R C 0.229 176.400 176.300 -0.215 0.000 1.069 144 R CA -0.382 55.297 56.100 -0.702 0.000 1.080 144 R CB 0.758 30.598 30.300 -0.766 0.000 1.030 144 R HN 0.902 nan 8.270 nan 0.000 0.491 145 G N 2.718 111.385 108.800 -0.222 0.000 2.741 145 G HA2 0.023 3.983 3.960 -0.000 0.000 0.301 145 G HA3 0.023 3.983 3.960 -0.000 0.000 0.301 145 G C -0.311 174.471 174.900 -0.198 0.000 0.834 145 G CA -0.412 44.640 45.100 -0.079 0.000 1.683 145 G HN 0.784 nan 8.290 nan 0.000 0.506 146 D N 0.893 121.182 120.400 -0.184 0.000 2.538 146 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 146 D C 0.675 176.844 176.300 -0.217 0.000 1.229 146 D CA -0.983 52.919 54.000 -0.163 0.000 0.828 146 D CB -0.307 40.458 40.800 -0.059 0.000 1.035 146 D HN 0.228 nan 8.370 nan 0.000 0.495 147 N N -0.164 118.262 118.700 -0.457 0.000 2.725 147 N HA -0.103 4.637 4.740 -0.000 0.000 0.249 147 N C 0.106 175.408 175.510 -0.347 0.000 1.103 147 N CA 1.391 54.141 53.050 -0.501 0.000 0.707 147 N CB -1.328 37.103 38.487 -0.094 0.000 1.043 147 N HN 0.590 nan 8.380 nan 0.000 0.553 148 G N -1.352 107.109 108.800 -0.565 0.000 2.659 148 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 148 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 148 G C -0.950 173.780 174.900 -0.282 0.000 1.369 148 G CA -0.810 44.183 45.100 -0.178 0.000 0.937 148 G HN 0.145 nan 8.290 nan 0.000 0.485 149 W N 0.473 121.781 121.300 0.014 0.000 2.251 149 W HA 0.560 5.220 4.660 -0.000 0.000 0.329 149 W C 0.318 176.576 176.519 -0.437 0.000 1.234 149 W CA 0.156 57.516 57.345 0.026 0.000 1.228 149 W CB 0.940 30.485 29.460 0.141 0.000 1.135 149 W HN 0.283 nan 8.180 nan 0.000 0.576 150 H N 1.099 120.377 119.070 0.347 0.000 2.856 150 H HA 0.310 4.866 4.556 -0.000 0.000 0.355 150 H C -0.859 174.503 175.328 0.056 0.000 1.079 150 H CA -0.677 55.404 56.048 0.056 0.000 1.240 150 H CB 1.810 31.300 29.762 -0.454 0.000 1.701 150 H HN 0.138 nan 8.280 nan 0.000 0.527 151 T N 3.141 117.817 114.554 0.203 0.000 2.855 151 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 151 T C 0.049 174.898 174.700 0.248 0.000 1.007 151 T CA -0.763 61.462 62.100 0.209 0.000 1.009 151 T CB 1.727 70.694 68.868 0.166 0.000 0.983 151 T HN 0.492 nan 8.240 nan 0.000 0.455 152 R N 2.511 123.171 120.500 0.267 0.000 2.548 152 R HA 0.332 4.672 4.340 -0.000 0.000 0.280 152 R C -1.283 175.144 176.300 0.211 0.000 1.061 152 R CA -0.742 55.527 56.100 0.282 0.000 0.915 152 R CB 0.973 31.538 30.300 0.440 0.000 1.210 152 R HN 0.535 nan 8.270 nan 0.000 0.442 153 N N 4.456 123.249 118.700 0.155 0.000 2.452 153 N HA 0.070 4.810 4.740 -0.000 0.000 0.266 153 N C 0.269 175.854 175.510 0.125 0.000 1.175 153 N CA 0.057 53.181 53.050 0.123 0.000 0.945 153 N CB 0.804 39.340 38.487 0.081 0.000 1.063 153 N HN 0.707 nan 8.380 nan 0.000 0.472 154 L N 2.494 123.808 121.223 0.151 0.000 2.607 154 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 154 L C 1.356 178.350 176.870 0.208 0.000 1.123 154 L CA 0.135 55.081 54.840 0.177 0.000 0.890 154 L CB -0.863 41.321 42.059 0.209 0.000 1.103 154 L HN 0.828 nan 8.230 nan 0.000 0.468 155 G N -0.810 108.050 108.800 0.101 0.000 2.741 155 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.222 155 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.222 155 G C -0.063 174.863 174.900 0.042 0.000 1.364 155 G CA -0.185 44.869 45.100 -0.077 0.000 0.866 155 G HN 0.241 nan 8.290 nan 0.000 0.555 156 Y N -1.610 118.711 120.300 0.034 0.000 4.538 156 Y HA -0.123 4.427 4.550 -0.000 0.000 0.225 156 Y C 2.420 178.351 175.900 0.052 0.000 1.074 156 Y CA 2.295 60.420 58.100 0.042 0.000 1.942 156 Y CB -1.686 36.802 38.460 0.048 0.000 1.618 156 Y HN 2.715 nan 8.280 nan 0.000 0.642 157 G N -0.610 108.252 108.800 0.103 0.000 2.160 157 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 157 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 157 G C -0.169 174.806 174.900 0.125 0.000 1.008 157 G CA 0.385 45.541 45.100 0.093 0.000 0.724 157 G HN 0.529 nan 8.290 nan 0.000 0.514 158 L N -1.256 120.064 121.223 0.161 0.000 2.283 158 L HA 0.892 5.232 4.340 -0.000 0.000 0.259 158 L C 0.175 177.148 176.870 0.170 0.000 1.027 158 L CA -1.180 53.767 54.840 0.177 0.000 0.828 158 L CB 2.380 44.571 42.059 0.220 0.000 1.380 158 L HN 0.370 nan 8.230 nan 0.000 0.425 159 K N -0.712 119.797 120.400 0.182 0.000 2.555 159 K HA 0.745 5.065 4.320 -0.000 0.000 0.279 159 K C -1.434 175.302 176.600 0.227 0.000 0.986 159 K CA -0.757 55.642 56.287 0.187 0.000 0.880 159 K CB 2.075 34.666 32.500 0.153 0.000 1.474 159 K HN 0.549 nan 8.250 nan 0.000 0.433 160 S N 0.565 116.420 115.700 0.258 0.000 2.566 160 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 160 S C -0.872 173.923 174.600 0.324 0.000 1.083 160 S CA -1.008 57.380 58.200 0.313 0.000 0.978 160 S CB 1.738 65.157 63.200 0.365 0.000 1.073 160 S HN 0.765 nan 8.310 nan 0.000 0.491 161 R N 0.582 121.309 120.500 0.378 0.000 2.502 161 R HA 0.668 5.008 4.340 -0.000 0.000 0.298 161 R C -0.373 176.282 176.300 0.592 0.000 1.018 161 R CA -0.129 56.228 56.100 0.428 0.000 0.899 161 R CB 1.241 31.726 30.300 0.308 0.000 1.181 161 R HN 1.057 nan 8.270 nan 0.000 0.444 162 G N 2.290 111.452 108.800 0.603 0.000 2.642 162 G HA2 0.649 4.609 3.960 -0.000 0.000 0.293 162 G HA3 0.649 4.609 3.960 -0.000 0.000 0.293 162 G C -2.101 172.781 174.900 -0.031 0.000 1.341 162 G CA -0.570 44.641 45.100 0.184 0.000 0.916 162 G HN 0.423 nan 8.290 nan 0.000 0.474 163 F N 0.567 120.027 119.950 -0.817 0.000 2.596 163 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 163 F C -0.812 174.522 175.800 -0.775 0.000 1.116 163 F CA -1.122 56.343 58.000 -0.892 0.000 0.957 163 F CB 2.350 40.361 39.000 -1.648 0.000 1.250 163 F HN 0.542 nan 8.300 nan 0.000 0.444 164 M N 6.693 125.739 119.600 -0.924 0.000 2.378 164 M HA 0.349 4.829 4.480 -0.000 0.000 0.289 164 M C -1.520 174.377 176.300 -0.671 0.000 1.136 164 M CA -0.676 54.267 55.300 -0.595 0.000 0.917 164 M CB 1.572 33.927 32.600 -0.409 0.000 1.669 164 M HN 0.787 nan 8.290 nan 0.000 0.461 165 N N 2.014 120.487 118.700 -0.378 0.000 2.364 165 N HA 0.231 4.971 4.740 -0.000 0.000 0.264 165 N C 0.203 175.595 175.510 -0.197 0.000 1.263 165 N CA -0.035 52.843 53.050 -0.286 0.000 0.959 165 N CB 0.557 38.971 38.487 -0.122 0.000 1.204 165 N HN 0.680 nan 8.380 nan 0.000 0.550 166 S N -2.541 113.053 115.700 -0.178 0.000 2.535 166 S HA 0.077 4.547 4.470 -0.000 0.000 0.214 166 S C 0.742 175.202 174.600 -0.234 0.000 0.980 166 S CA -0.212 57.885 58.200 -0.172 0.000 0.907 166 S CB -0.670 62.419 63.200 -0.185 0.000 0.790 166 S HN 0.799 nan 8.310 nan 0.000 0.510 167 S N 0.333 115.911 115.700 -0.204 0.000 2.713 167 S HA 0.661 5.131 4.470 -0.000 0.000 0.283 167 S C 1.362 175.905 174.600 -0.095 0.000 1.161 167 S CA -0.148 57.881 58.200 -0.286 0.000 0.999 167 S CB 0.791 63.849 63.200 -0.237 0.000 1.039 167 S HN 0.244 nan 8.310 nan 0.000 0.548 168 G N -0.751 107.989 108.800 -0.099 0.000 2.535 168 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.218 168 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.218 168 G C 0.428 175.448 174.900 0.200 0.000 1.122 168 G CA 0.353 45.550 45.100 0.163 0.000 0.769 168 G HN 0.884 nan 8.290 nan 0.000 0.549 169 H N 0.173 119.258 119.070 0.025 0.000 2.643 169 H HA 0.557 5.113 4.556 -0.000 0.000 0.259 169 H C 0.034 175.350 175.328 -0.020 0.000 1.298 169 H CA -0.814 55.236 56.048 0.003 0.000 1.301 169 H CB 1.029 30.781 29.762 -0.016 0.000 1.422 169 H HN 0.252 nan 8.280 nan 0.000 0.521 170 A N 3.464 126.348 122.820 0.106 0.000 2.293 170 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 170 A C 0.122 177.687 177.584 -0.032 0.000 1.119 170 A CA -0.686 51.367 52.037 0.026 0.000 0.823 170 A CB 0.376 19.411 19.000 0.057 0.000 1.097 170 A HN 0.751 nan 8.150 nan 0.000 0.491 171 I N -0.419 120.104 120.570 -0.079 0.000 2.569 171 I HA 0.779 4.949 4.170 -0.000 0.000 0.296 171 I C -1.221 174.810 176.117 -0.143 0.000 1.028 171 I CA -1.042 60.192 61.300 -0.110 0.000 1.082 171 I CB 1.884 39.796 38.000 -0.147 0.000 1.264 171 I HN 0.464 nan 8.210 nan 0.000 0.429 172 L N 4.737 125.869 121.223 -0.151 0.000 2.404 172 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 172 L C -0.960 175.789 176.870 -0.201 0.000 0.980 172 L CA 0.004 54.695 54.840 -0.248 0.000 0.836 172 L CB 1.599 43.533 42.059 -0.208 0.000 1.238 172 L HN 0.858 nan 8.230 nan 0.000 0.408 173 E N 5.436 125.500 120.200 -0.227 0.000 2.165 173 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 173 E C -1.525 174.966 176.600 -0.181 0.000 0.889 173 E CA -0.544 55.783 56.400 -0.122 0.000 0.756 173 E CB 1.339 31.087 29.700 0.080 0.000 1.131 173 E HN 0.709 nan 8.360 nan 0.000 0.411 174 I N 3.676 124.150 120.570 -0.160 0.000 2.582 174 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 174 I C -0.676 175.374 176.117 -0.112 0.000 1.066 174 I CA -0.861 60.409 61.300 -0.051 0.000 1.053 174 I CB 1.915 39.939 38.000 0.040 0.000 1.241 174 I HN 0.479 nan 8.210 nan 0.000 0.421 175 H N 5.054 124.269 119.070 0.242 0.000 2.505 175 H HA 0.486 5.041 4.556 -0.000 0.000 0.338 175 H C -1.030 174.435 175.328 0.229 0.000 1.057 175 H CA -0.638 55.527 56.048 0.195 0.000 1.202 175 H CB 2.642 32.486 29.762 0.137 0.000 1.466 175 H HN 0.171 nan 8.280 nan 0.000 0.499 176 V N 3.757 123.884 119.914 0.355 0.000 2.357 176 V HA 0.273 4.393 4.120 -0.000 0.000 0.284 176 V C 0.172 176.443 176.094 0.295 0.000 1.018 176 V CA -0.406 62.110 62.300 0.360 0.000 0.841 176 V CB 1.181 33.313 31.823 0.516 0.000 0.991 176 V HN 0.911 nan 8.190 nan 0.000 0.437 177 S N 4.345 120.188 115.700 0.239 0.000 2.704 177 S HA 0.671 5.141 4.470 -0.000 0.000 0.296 177 S C -0.821 173.875 174.600 0.159 0.000 1.138 177 S CA -1.190 57.120 58.200 0.183 0.000 0.875 177 S CB 1.799 65.078 63.200 0.131 0.000 1.151 177 S HN 0.505 nan 8.310 nan 0.000 0.500 178 K N 1.041 121.515 120.400 0.123 0.000 2.339 178 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 178 K C 0.554 177.203 176.600 0.082 0.000 1.050 178 K CA -0.222 56.124 56.287 0.098 0.000 0.956 178 K CB 0.892 33.433 32.500 0.068 0.000 0.990 178 K HN 0.731 nan 8.250 nan 0.000 0.475 179 A N 0.000 122.870 122.820 0.083 0.000 2.254 179 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 179 A CA 0.000 52.077 52.037 0.067 0.000 0.836 179 A CB 0.000 19.040 19.000 0.067 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486