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 1a5g_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.162 125.109 119.914 0.055 0.000 2.409 17 V HA 0.499 4.560 4.120 -0.099 0.000 0.291 17 V C 0.357 176.484 176.094 0.054 0.000 1.020 17 V CA -0.377 61.953 62.300 0.050 0.000 0.848 17 V CB 1.466 33.319 31.823 0.051 0.000 0.990 17 V HN 0.858 nan 8.190 nan 0.000 0.430 18 E N 1.880 122.105 120.200 0.041 0.000 2.553 18 E HA -0.163 4.128 4.350 -0.099 0.000 0.264 18 E C 0.501 177.128 176.600 0.045 0.000 1.068 18 E CA 1.019 57.443 56.400 0.040 0.000 0.774 18 E CB -1.167 28.562 29.700 0.047 0.000 1.349 18 E HN 1.001 nan 8.360 nan 0.000 0.404 19 G N -0.330 108.491 108.800 0.035 0.000 2.736 19 G HA2 0.756 4.657 3.960 -0.099 0.000 0.229 19 G HA3 0.756 4.657 3.960 -0.099 0.000 0.229 19 G C -0.175 174.733 174.900 0.014 0.000 1.380 19 G CA 0.368 45.484 45.100 0.027 0.000 1.040 19 G HN 0.400 nan 8.290 nan 0.000 0.568 20 S N -1.006 114.695 115.700 0.001 0.000 2.596 20 S HA 0.450 4.861 4.470 -0.099 0.000 0.270 20 S C -1.804 172.788 174.600 -0.014 0.000 1.155 20 S CA -0.957 57.243 58.200 -0.001 0.000 0.827 20 S CB 1.905 65.108 63.200 0.006 0.000 1.130 20 S HN 0.441 nan 8.310 nan 0.000 0.467 21 D N 1.475 121.871 120.400 -0.006 0.000 2.443 21 D HA 0.464 5.044 4.640 -0.099 0.000 0.239 21 D C 0.607 176.912 176.300 0.008 0.000 1.136 21 D CA 0.307 54.302 54.000 -0.008 0.000 0.879 21 D CB 0.618 41.431 40.800 0.023 0.000 1.195 21 D HN 0.847 nan 8.370 nan 0.000 0.443 22 A N 2.429 125.254 122.820 0.008 0.000 2.332 22 A HA 0.192 4.453 4.320 -0.099 0.000 0.258 22 A C 0.548 178.189 177.584 0.096 0.000 1.087 22 A CA -0.421 51.624 52.037 0.013 0.000 0.802 22 A CB 0.364 19.343 19.000 -0.035 0.000 1.042 22 A HN 0.523 nan 8.150 nan 0.000 0.489 23 E N 0.461 120.660 120.200 -0.002 0.000 2.345 23 E HA 0.267 4.558 4.350 -0.099 0.000 0.259 23 E C -0.282 176.235 176.600 -0.139 0.000 1.117 23 E CA -0.651 55.718 56.400 -0.052 0.000 0.913 23 E CB 0.598 30.259 29.700 -0.065 0.000 1.057 23 E HN 0.463 nan 8.360 nan 0.000 0.432 24 I N 1.284 121.719 120.570 -0.225 0.000 2.692 24 I HA -0.030 4.081 4.170 -0.099 0.000 0.284 24 I C 1.470 177.512 176.117 -0.124 0.000 1.159 24 I CA 0.785 61.925 61.300 -0.267 0.000 1.423 24 I CB -0.316 37.553 38.000 -0.217 0.000 1.380 24 I HN 0.929 nan 8.210 nan 0.000 0.580 25 G N 5.240 113.997 108.800 -0.071 0.000 2.233 25 G HA2 -0.335 3.566 3.960 -0.099 0.000 0.270 25 G HA3 -0.335 3.566 3.960 -0.099 0.000 0.270 25 G C 0.960 175.702 174.900 -0.265 0.000 1.011 25 G CA 0.744 45.769 45.100 -0.125 0.000 0.762 25 G HN 0.701 nan 8.290 nan 0.000 0.511 26 M N -0.382 119.054 119.600 -0.273 0.000 2.319 26 M HA 0.130 4.550 4.480 -0.099 0.000 0.265 26 M C 0.686 176.611 176.300 -0.625 0.000 1.068 26 M CA 1.695 56.783 55.300 -0.352 0.000 1.118 26 M CB 0.263 32.722 32.600 -0.234 0.000 1.395 26 M HN 0.172 nan 8.290 nan 0.000 0.435 27 S N 1.002 116.265 115.700 -0.728 0.000 2.204 27 S HA 0.283 4.694 4.470 -0.099 0.000 0.147 27 S C -2.022 171.910 174.600 -1.113 0.000 1.711 27 S CA -0.914 56.553 58.200 -1.221 0.000 1.274 27 S CB 0.972 63.743 63.200 -0.714 0.000 1.257 27 S HN 0.294 nan 8.310 nan 0.000 0.404 28 P HA 0.000 nan 4.420 nan 0.000 0.239 28 P C 0.397 177.522 177.300 -0.292 0.000 1.184 28 P CA 0.401 63.191 63.100 -0.515 0.000 0.760 28 P CB -0.281 31.203 31.700 -0.360 0.000 0.884 29 W N -1.029 120.250 121.300 -0.035 0.000 3.114 29 W HA 0.412 5.018 4.660 -0.090 0.000 0.279 29 W C 0.700 177.239 176.519 0.034 0.000 1.277 29 W CA -0.550 56.784 57.345 -0.018 0.000 1.630 29 W CB -1.291 28.148 29.460 -0.035 0.000 1.087 29 W HN -0.165 nan 8.180 nan 0.000 0.637 30 Q N 2.362 122.191 119.800 0.049 0.000 2.274 30 Q HA 0.284 4.565 4.340 -0.099 0.000 0.280 30 Q C -0.649 175.493 176.000 0.237 0.000 1.047 30 Q CA 0.407 56.286 55.803 0.127 0.000 0.907 30 Q CB 0.795 29.497 28.738 -0.059 0.000 1.171 30 Q HN 0.112 nan 8.270 nan 0.000 0.381 31 V N 5.067 125.164 119.914 0.305 0.000 2.914 31 V HA 0.492 4.553 4.120 -0.099 0.000 0.314 31 V C -0.490 175.830 176.094 0.377 0.000 1.084 31 V CA -0.978 61.500 62.300 0.298 0.000 0.963 31 V CB 2.047 34.008 31.823 0.230 0.000 1.025 31 V HN 0.927 nan 8.190 nan 0.000 0.432 32 M N 3.639 123.378 119.600 0.232 0.000 2.227 32 M HA 0.539 4.960 4.480 -0.099 0.000 0.335 32 M C -1.480 174.911 176.300 0.152 0.000 1.053 32 M CA -0.596 54.789 55.300 0.141 0.000 0.973 32 M CB 1.322 33.813 32.600 -0.181 0.000 1.623 32 M HN 0.597 nan 8.290 nan 0.000 0.434 33 L N 5.878 127.207 121.223 0.178 0.000 2.283 33 L HA 0.414 4.695 4.340 -0.099 0.000 0.287 33 L C -1.699 175.286 176.870 0.191 0.000 1.073 33 L CA -0.155 54.778 54.840 0.156 0.000 0.822 33 L CB 0.415 42.549 42.059 0.125 0.000 1.186 33 L HN 0.726 nan 8.230 nan 0.000 0.436 34 F N 5.048 124.997 119.950 -0.003 0.000 2.529 34 F HA 0.469 4.948 4.527 -0.080 0.000 0.320 34 F C 0.298 176.088 175.800 -0.016 0.000 1.118 34 F CA -0.663 57.323 58.000 -0.023 0.000 0.915 34 F CB 1.408 40.380 39.000 -0.046 0.000 1.161 34 F HN 0.420 nan 8.300 nan 0.000 0.445 35 R N 1.693 121.904 120.500 -0.482 0.000 2.611 35 R HA 0.373 4.654 4.340 -0.099 0.000 0.243 35 R C -0.236 175.850 176.300 -0.356 0.000 1.260 35 R CA -0.525 55.375 56.100 -0.334 0.000 1.095 35 R CB 0.663 30.776 30.300 -0.312 0.000 1.259 35 R HN 0.673 nan 8.270 nan 0.000 0.575 36 S N 2.101 117.746 115.700 -0.092 0.000 2.571 36 S HA 0.080 4.491 4.470 -0.099 0.000 0.297 36 S C -1.938 172.610 174.600 -0.085 0.000 1.234 36 S CA -1.133 57.022 58.200 -0.076 0.000 1.120 36 S CB 0.238 63.410 63.200 -0.046 0.000 0.923 36 S HN 0.306 nan 8.310 nan 0.000 0.504 37 P HA 0.099 nan 4.420 nan 0.000 0.270 37 P C -0.681 176.510 177.300 -0.181 0.000 1.223 37 P CA -0.363 62.677 63.100 -0.101 0.000 0.785 37 P CB 0.439 32.090 31.700 -0.083 0.000 0.923 38 Q N 1.132 120.828 119.800 -0.173 0.000 2.307 38 Q HA 0.224 4.505 4.340 -0.099 0.000 0.259 38 Q C 0.129 175.817 176.000 -0.520 0.000 0.998 38 Q CA 0.143 55.736 55.803 -0.350 0.000 0.923 38 Q CB 0.510 29.264 28.738 0.025 0.000 1.196 38 Q HN 0.495 nan 8.270 nan 0.000 0.416 39 E N 1.852 121.466 120.200 -0.976 0.000 2.388 39 E HA 0.304 4.594 4.350 -0.099 0.000 0.280 39 E C -1.499 174.738 176.600 -0.604 0.000 1.019 39 E CA -1.002 55.048 56.400 -0.583 0.000 0.806 39 E CB 0.820 30.357 29.700 -0.272 0.000 1.246 39 E HN 0.322 nan 8.360 nan 0.000 0.443 40 L N 2.309 123.434 121.223 -0.164 0.000 2.410 40 L HA 0.132 4.412 4.340 -0.099 0.000 0.273 40 L C -0.399 176.460 176.870 -0.018 0.000 1.144 40 L CA -0.128 54.721 54.840 0.015 0.000 0.863 40 L CB 0.647 42.763 42.059 0.096 0.000 1.140 40 L HN 0.768 nan 8.230 nan 0.000 0.463 41 L N 4.604 125.830 121.223 0.006 0.000 2.265 41 L HA 0.337 4.617 4.340 -0.099 0.000 0.195 41 L C 0.330 177.240 176.870 0.066 0.000 1.083 41 L CA 0.814 55.664 54.840 0.016 0.000 0.798 41 L CB 0.038 42.095 42.059 -0.004 0.000 0.989 41 L HN 0.765 nan 8.230 nan 0.000 0.472 42 c N -2.922 115.739 118.600 0.101 0.000 3.295 42 c HA 0.654 5.165 4.570 -0.099 0.000 0.341 42 c C 0.405 174.614 174.090 0.197 0.000 1.418 42 c CA -0.880 55.526 56.329 0.127 0.000 1.240 42 c CB 0.911 43.456 42.510 0.059 0.000 1.562 42 c HN 0.487 nan 8.230 nan 0.000 0.457 43 G N 0.101 109.032 108.800 0.220 0.000 2.557 43 G HA2 0.848 4.749 3.960 -0.099 0.000 0.292 43 G HA3 0.848 4.749 3.960 -0.099 0.000 0.292 43 G C -0.581 174.447 174.900 0.214 0.000 1.237 43 G CA 0.475 45.740 45.100 0.275 0.000 0.978 43 G HN 1.700 nan 8.290 nan 0.000 0.498 44 A N -1.179 121.781 122.820 0.232 0.000 2.483 44 A HA 0.801 5.062 4.320 -0.099 0.000 0.294 44 A C -0.480 177.242 177.584 0.230 0.000 1.077 44 A CA 0.189 52.350 52.037 0.207 0.000 0.633 44 A CB 0.917 20.031 19.000 0.189 0.000 1.318 44 A HN 2.134 nan 8.150 nan 0.000 0.455 45 S N -0.464 115.369 115.700 0.222 0.000 2.541 45 S HA 0.658 5.068 4.470 -0.099 0.000 0.280 45 S C -1.170 173.565 174.600 0.225 0.000 1.112 45 S CA -0.539 57.807 58.200 0.244 0.000 0.925 45 S CB 1.400 64.728 63.200 0.214 0.000 1.067 45 S HN 1.909 nan 8.310 nan 0.000 0.479 46 L N 4.211 125.582 121.223 0.246 0.000 2.281 46 L HA 0.538 4.818 4.340 -0.099 0.000 0.285 46 L C 0.639 177.602 176.870 0.155 0.000 1.074 46 L CA -0.267 54.695 54.840 0.202 0.000 0.817 46 L CB 0.442 42.610 42.059 0.183 0.000 1.168 46 L HN 0.870 nan 8.230 nan 0.000 0.434 47 I N 1.279 121.949 120.570 0.166 0.000 4.057 47 I HA 0.395 4.506 4.170 -0.099 0.000 0.334 47 I C 0.359 176.556 176.117 0.133 0.000 1.308 47 I CA 0.320 61.688 61.300 0.114 0.000 1.125 47 I CB 0.119 38.183 38.000 0.107 0.000 1.034 47 I HN 0.634 nan 8.210 nan 0.000 0.401 48 S N 0.865 116.699 115.700 0.223 0.000 2.683 48 S HA 0.159 4.569 4.470 -0.099 0.000 0.269 48 S C -0.333 174.510 174.600 0.405 0.000 1.165 48 S CA 0.009 58.388 58.200 0.299 0.000 0.840 48 S CB 0.858 64.257 63.200 0.331 0.000 1.169 48 S HN 0.302 nan 8.310 nan 0.000 0.490 49 D N -0.055 120.604 120.400 0.432 0.000 2.349 49 D HA 0.102 4.683 4.640 -0.099 0.000 0.224 49 D C 1.092 177.479 176.300 0.146 0.000 1.029 49 D CA 0.192 54.390 54.000 0.331 0.000 0.879 49 D CB -0.163 40.617 40.800 -0.033 0.000 0.906 49 D HN 0.495 nan 8.370 nan 0.000 0.528 50 R N -1.290 119.276 120.500 0.110 0.000 2.531 50 R HA 0.168 4.449 4.340 -0.099 0.000 0.316 50 R C -0.585 175.476 176.300 -0.398 0.000 0.955 50 R CA -0.248 55.743 56.100 -0.182 0.000 1.120 50 R CB 0.647 30.720 30.300 -0.377 0.000 1.361 50 R HN 0.073 nan 8.270 nan 0.000 0.534 51 W N 0.571 121.929 121.300 0.097 0.000 2.587 51 W HA 0.481 5.083 4.660 -0.098 0.000 0.324 51 W C -0.456 176.126 176.519 0.106 0.000 1.040 51 W CA -0.696 56.701 57.345 0.087 0.000 1.222 51 W CB 1.652 31.143 29.460 0.052 0.000 1.381 51 W HN -0.378 nan 8.180 nan 0.000 0.483 52 V N 4.592 124.709 119.914 0.338 0.000 2.555 52 V HA 0.452 4.513 4.120 -0.099 0.000 0.302 52 V C -0.919 175.341 176.094 0.276 0.000 1.038 52 V CA -1.074 61.384 62.300 0.262 0.000 0.887 52 V CB 1.708 33.650 31.823 0.199 0.000 0.991 52 V HN 0.337 nan 8.190 nan 0.000 0.434 53 L N 4.301 125.668 121.223 0.240 0.000 2.307 53 L HA 0.857 5.138 4.340 -0.099 0.000 0.284 53 L C -0.101 176.889 176.870 0.200 0.000 1.023 53 L CA 0.865 55.843 54.840 0.230 0.000 0.810 53 L CB 1.715 43.897 42.059 0.206 0.000 1.231 53 L HN 0.835 nan 8.230 nan 0.000 0.423 54 T N 2.904 117.568 114.554 0.184 0.000 2.754 54 T HA 0.807 5.097 4.350 -0.099 0.000 0.296 54 T C -1.307 173.442 174.700 0.082 0.000 1.205 54 T CA -0.090 62.086 62.100 0.127 0.000 1.009 54 T CB 1.349 70.279 68.868 0.103 0.000 1.368 54 T HN 0.834 nan 8.240 nan 0.000 0.509 55 A N 0.923 123.745 122.820 0.003 0.000 2.362 55 A HA 0.669 4.930 4.320 -0.099 0.000 0.276 55 A C 1.491 178.963 177.584 -0.187 0.000 1.153 55 A CA 0.280 52.275 52.037 -0.071 0.000 0.813 55 A CB 0.100 19.008 19.000 -0.154 0.000 1.081 55 A HN 1.143 nan 8.150 nan 0.000 0.507 56 A N 1.715 124.381 122.820 -0.256 0.000 1.978 56 A HA -0.203 4.058 4.320 -0.099 0.000 0.220 56 A C 1.827 179.192 177.584 -0.364 0.000 1.170 56 A CA 1.875 53.636 52.037 -0.459 0.000 0.636 56 A CB -1.014 17.361 19.000 -1.042 0.000 0.810 56 A HN 1.118 nan 8.150 nan 0.000 0.448 57 H N -1.811 117.129 119.070 -0.216 0.000 2.521 57 H HA -0.079 4.418 4.556 -0.098 0.000 0.286 57 H C 1.688 177.049 175.328 0.055 0.000 1.034 57 H CA 1.327 57.418 56.048 0.072 0.000 1.278 57 H CB -0.596 29.283 29.762 0.195 0.000 1.386 57 H HN 0.431 nan 8.280 nan 0.000 0.567 58 c N 1.187 119.567 118.600 -0.367 0.000 2.448 58 c HA 0.180 4.691 4.570 -0.099 0.000 0.280 58 c C 1.486 175.543 174.090 -0.054 0.000 1.398 58 c CA -0.126 56.088 56.329 -0.192 0.000 1.774 58 c CB -0.805 41.599 42.510 -0.177 0.000 1.888 58 c HN 0.353 nan 8.230 nan 0.000 0.519 59 L N 0.297 121.492 121.223 -0.045 0.000 2.365 59 L HA 0.434 4.715 4.340 -0.099 0.000 0.267 59 L C 0.729 177.600 176.870 0.001 0.000 1.033 59 L CA -0.135 54.696 54.840 -0.015 0.000 0.802 59 L CB 1.146 43.197 42.059 -0.013 0.000 1.267 59 L HN 0.124 nan 8.230 nan 0.000 0.457 60 T N -3.985 110.553 114.554 -0.026 0.000 2.923 60 T HA 0.241 4.532 4.350 -0.099 0.000 0.281 60 T C 0.833 175.519 174.700 -0.023 0.000 0.995 60 T CA -0.795 61.288 62.100 -0.029 0.000 0.985 60 T CB 1.173 70.021 68.868 -0.033 0.000 1.114 60 T HN 0.689 nan 8.240 nan 0.000 0.548 61 E N 1.210 121.393 120.200 -0.028 0.000 2.147 61 E HA -0.256 4.034 4.350 -0.099 0.000 0.199 61 E C 1.454 178.045 176.600 -0.014 0.000 1.005 61 E CA 1.546 57.933 56.400 -0.021 0.000 0.810 61 E CB -0.497 29.180 29.700 -0.038 0.000 0.736 61 E HN 0.661 nan 8.360 nan 0.000 0.460 62 N N 1.124 119.814 118.700 -0.017 0.000 2.463 62 N HA -0.070 4.611 4.740 -0.099 0.000 0.181 62 N C 0.783 176.287 175.510 -0.010 0.000 1.078 62 N CA 0.679 53.722 53.050 -0.012 0.000 0.902 62 N CB 0.054 38.532 38.487 -0.016 0.000 0.970 62 N HN 0.176 nan 8.380 nan 0.000 0.451 63 D N 0.990 121.382 120.400 -0.014 0.000 2.234 63 D HA 0.086 4.667 4.640 -0.099 0.000 0.205 63 D C 0.738 177.031 176.300 -0.011 0.000 0.962 63 D CA 0.651 54.639 54.000 -0.019 0.000 0.855 63 D CB 0.396 41.181 40.800 -0.025 0.000 0.951 63 D HN 0.248 nan 8.370 nan 0.000 0.500 64 L N -0.190 121.037 121.223 0.006 0.000 2.301 64 L HA 0.489 4.769 4.340 -0.099 0.000 0.264 64 L C -0.841 176.062 176.870 0.055 0.000 1.016 64 L CA -1.010 53.849 54.840 0.032 0.000 0.821 64 L CB 1.878 43.957 42.059 0.034 0.000 1.346 64 L HN -0.282 nan 8.230 nan 0.000 0.429 65 L N 1.592 122.874 121.223 0.099 0.000 2.386 65 L HA 0.666 4.946 4.340 -0.099 0.000 0.271 65 L C -0.590 176.356 176.870 0.127 0.000 0.993 65 L CA -0.539 54.370 54.840 0.115 0.000 0.819 65 L CB 2.251 44.409 42.059 0.164 0.000 1.294 65 L HN 0.371 nan 8.230 nan 0.000 0.414 66 V N 1.636 121.605 119.914 0.091 0.000 2.435 66 V HA 0.725 4.786 4.120 -0.099 0.000 0.290 66 V C -0.355 175.778 176.094 0.064 0.000 1.030 66 V CA -0.698 61.659 62.300 0.094 0.000 0.881 66 V CB 1.604 33.486 31.823 0.099 0.000 0.983 66 V HN 0.747 nan 8.190 nan 0.000 0.445 67 R N 5.522 126.049 120.500 0.045 0.000 2.337 67 R HA 0.721 5.002 4.340 -0.099 0.000 0.319 67 R C -1.015 175.310 176.300 0.043 0.000 0.954 67 R CA -0.479 55.618 56.100 -0.006 0.000 0.840 67 R CB 1.805 32.024 30.300 -0.135 0.000 1.164 67 R HN 0.790 nan 8.270 nan 0.000 0.472 68 I N 0.626 121.236 120.570 0.067 0.000 2.493 68 I HA 0.452 4.562 4.170 -0.099 0.000 0.298 68 I C 1.024 177.198 176.117 0.095 0.000 0.998 68 I CA -0.560 60.806 61.300 0.109 0.000 1.137 68 I CB 2.046 40.124 38.000 0.130 0.000 1.310 68 I HN 0.868 nan 8.210 nan 0.000 0.445 69 G N 3.288 112.161 108.800 0.122 0.000 2.132 69 G HA2 -0.202 3.698 3.960 -0.099 0.000 0.228 69 G HA3 -0.202 3.698 3.960 -0.099 0.000 0.228 69 G C 0.034 174.982 174.900 0.079 0.000 1.000 69 G CA -0.413 44.758 45.100 0.118 0.000 0.693 69 G HN 0.590 nan 8.290 nan 0.000 0.515 70 K N -1.310 119.175 120.400 0.140 0.000 2.098 70 K HA 0.618 4.879 4.320 -0.099 0.000 0.257 70 K C 0.704 177.524 176.600 0.367 0.000 0.999 70 K CA -0.385 55.994 56.287 0.154 0.000 0.924 70 K CB 1.292 33.804 32.500 0.020 0.000 1.028 70 K HN 0.287 nan 8.250 nan 0.000 0.466 71 H N -0.684 118.490 119.070 0.173 0.000 2.312 71 H HA 0.123 4.608 4.556 -0.119 0.000 0.215 71 H C -0.037 175.490 175.328 0.331 0.000 0.870 71 H CA 0.205 56.383 56.048 0.216 0.000 0.982 71 H CB 0.503 30.285 29.762 0.034 0.000 1.330 71 H HN 0.444 nan 8.280 nan 0.000 0.399 72 S N 0.889 116.648 115.700 0.098 0.000 2.528 72 S HA 0.136 4.546 4.470 -0.099 0.000 0.277 72 S C 1.426 175.959 174.600 -0.111 0.000 1.297 72 S CA -0.265 57.931 58.200 -0.007 0.000 1.052 72 S CB 0.752 63.933 63.200 -0.032 0.000 0.917 72 S HN 0.533 nan 8.310 nan 0.000 0.492 73 R N 2.387 122.825 120.500 -0.103 0.000 2.066 73 R HA -0.084 4.197 4.340 -0.099 0.000 0.232 73 R C 1.949 178.073 176.300 -0.292 0.000 1.131 73 R CA 2.304 58.182 56.100 -0.369 0.000 0.955 73 R CB -0.537 29.734 30.300 -0.049 0.000 0.851 73 R HN 0.826 nan 8.270 nan 0.000 0.432 74 T N -2.204 112.268 114.554 -0.138 0.000 3.018 74 T HA 0.223 4.513 4.350 -0.099 0.000 0.246 74 T C 0.680 175.333 174.700 -0.078 0.000 1.026 74 T CA -0.441 61.608 62.100 -0.084 0.000 1.081 74 T CB 0.026 68.884 68.868 -0.018 0.000 0.970 74 T HN 0.092 nan 8.240 nan 0.000 0.475 75 R N 1.128 121.584 120.500 -0.073 0.000 2.570 75 R HA 0.293 4.574 4.340 -0.099 0.000 0.277 75 R C 0.025 176.284 176.300 -0.070 0.000 1.039 75 R CA -0.387 55.682 56.100 -0.052 0.000 1.065 75 R CB 0.298 30.570 30.300 -0.047 0.000 0.964 75 R HN 0.391 nan 8.270 nan 0.000 0.428 76 Y N 2.175 122.401 120.300 -0.124 0.000 2.561 76 Y HA 0.321 4.843 4.550 -0.046 0.000 0.422 76 Y C -0.094 175.740 175.900 -0.110 0.000 1.402 76 Y CA -0.721 57.294 58.100 -0.142 0.000 1.876 76 Y CB 0.733 39.120 38.460 -0.123 0.000 1.768 76 Y HN 0.519 nan 8.280 nan 0.000 0.631 77 R N 1.094 121.161 120.500 -0.721 0.000 2.868 77 R HA 0.185 4.465 4.340 -0.099 0.000 0.262 77 R C -0.884 175.272 176.300 -0.240 0.000 1.163 77 R CA 0.289 56.115 56.100 -0.456 0.000 1.105 77 R CB -0.031 30.161 30.300 -0.179 0.000 1.270 77 R HN 0.987 nan 8.270 nan 0.000 0.437 78 N N 2.530 121.136 118.700 -0.157 0.000 2.965 78 N HA -0.244 4.436 4.740 -0.099 0.000 0.232 78 N C 0.581 176.034 175.510 -0.094 0.000 0.913 78 N CA 1.404 54.406 53.050 -0.081 0.000 0.981 78 N CB -0.679 37.777 38.487 -0.051 0.000 1.077 78 N HN 0.486 nan 8.380 nan 0.000 0.589 79 I N 0.746 121.206 120.570 -0.182 0.000 3.132 79 I HA -0.006 4.105 4.170 -0.099 0.000 0.255 79 I C 1.126 177.183 176.117 -0.101 0.000 1.118 79 I CA 0.246 61.422 61.300 -0.207 0.000 1.463 79 I CB -0.118 37.621 38.000 -0.434 0.000 1.356 79 I HN 0.165 nan 8.210 nan 0.000 0.463 80 E N 3.093 123.197 120.200 -0.160 0.000 2.343 80 E HA 0.237 4.528 4.350 -0.099 0.000 0.269 80 E C -0.665 175.921 176.600 -0.024 0.000 1.047 80 E CA -0.514 55.836 56.400 -0.085 0.000 0.874 80 E CB 1.077 30.689 29.700 -0.147 0.000 1.033 80 E HN -0.053 nan 8.360 nan 0.000 0.409 81 K N 3.362 123.783 120.400 0.033 0.000 2.323 81 K HA 0.426 4.687 4.320 -0.099 0.000 0.259 81 K C -0.696 175.939 176.600 0.058 0.000 0.947 81 K CA -0.670 55.653 56.287 0.060 0.000 0.819 81 K CB 1.493 34.040 32.500 0.077 0.000 1.109 81 K HN 0.602 nan 8.250 nan 0.000 0.429 82 I N 2.867 123.474 120.570 0.062 0.000 2.328 82 I HA 0.171 4.282 4.170 -0.099 0.000 0.287 82 I C 0.041 176.182 176.117 0.039 0.000 1.012 82 I CA -0.306 61.020 61.300 0.044 0.000 1.195 82 I CB 1.206 39.230 38.000 0.039 0.000 1.350 82 I HN 0.400 nan 8.210 nan 0.000 0.464 83 S N 6.402 122.127 115.700 0.041 0.000 2.704 83 S HA 0.671 5.082 4.470 -0.099 0.000 0.305 83 S C -0.274 174.344 174.600 0.029 0.000 1.107 83 S CA -1.024 57.194 58.200 0.030 0.000 0.993 83 S CB 2.169 65.385 63.200 0.026 0.000 1.110 83 S HN 0.435 nan 8.310 nan 0.000 0.534 84 M N 1.493 121.102 119.600 0.014 0.000 2.342 84 M HA 0.443 4.864 4.480 -0.099 0.000 0.332 84 M C -0.912 175.386 176.300 -0.004 0.000 1.166 84 M CA -0.441 54.863 55.300 0.008 0.000 1.086 84 M CB 0.592 33.191 32.600 -0.002 0.000 1.541 84 M HN 0.424 nan 8.290 nan 0.000 0.462 85 L N 0.774 121.994 121.223 -0.004 0.000 2.343 85 L HA 0.366 4.646 4.340 -0.099 0.000 0.275 85 L C 0.938 177.789 176.870 -0.032 0.000 1.056 85 L CA -0.362 54.468 54.840 -0.016 0.000 0.804 85 L CB 1.182 43.242 42.059 0.002 0.000 1.203 85 L HN 0.829 nan 8.230 nan 0.000 0.440 86 E N 0.632 120.801 120.200 -0.051 0.000 2.201 86 E HA 0.105 4.395 4.350 -0.099 0.000 0.193 86 E C -0.099 176.472 176.600 -0.049 0.000 0.957 86 E CA 0.523 56.894 56.400 -0.049 0.000 0.858 86 E CB 0.811 30.474 29.700 -0.061 0.000 0.816 86 E HN 0.334 nan 8.360 nan 0.000 0.475 87 K N 0.574 120.948 120.400 -0.044 0.000 2.557 87 K HA 0.382 4.643 4.320 -0.099 0.000 0.261 87 K C -1.368 175.200 176.600 -0.054 0.000 0.932 87 K CA -0.479 55.750 56.287 -0.096 0.000 0.829 87 K CB 1.706 34.198 32.500 -0.015 0.000 1.358 87 K HN 0.001 nan 8.250 nan 0.000 0.430 88 I N 3.092 123.556 120.570 -0.175 0.000 2.412 88 I HA 0.366 4.477 4.170 -0.099 0.000 0.296 88 I C -0.890 175.091 176.117 -0.227 0.000 0.987 88 I CA -0.943 60.328 61.300 -0.049 0.000 1.180 88 I CB 1.017 39.005 38.000 -0.021 0.000 1.340 88 I HN 0.428 nan 8.210 nan 0.000 0.455 89 Y N 5.951 126.340 120.300 0.149 0.000 2.327 89 Y HA 0.509 5.000 4.550 -0.100 0.000 0.325 89 Y C -0.066 176.055 175.900 0.368 0.000 0.999 89 Y CA -0.547 57.685 58.100 0.220 0.000 1.195 89 Y CB 1.286 39.867 38.460 0.202 0.000 1.132 89 Y HN 0.310 nan 8.280 nan 0.000 0.455 90 I N 3.165 123.969 120.570 0.390 0.000 2.437 90 I HA 0.179 4.289 4.170 -0.099 0.000 0.298 90 I C 0.330 176.558 176.117 0.185 0.000 0.984 90 I CA -1.002 60.446 61.300 0.246 0.000 1.214 90 I CB 1.005 39.096 38.000 0.150 0.000 1.365 90 I HN 0.605 nan 8.210 nan 0.000 0.469 91 H N 8.154 127.007 119.070 -0.362 0.000 3.004 91 H HA 0.044 4.540 4.556 -0.099 0.000 0.316 91 H C -1.673 173.547 175.328 -0.179 0.000 1.014 91 H CA -1.298 54.298 56.048 -0.754 0.000 1.454 91 H CB 1.307 30.509 29.762 -0.932 0.000 1.472 91 H HN 0.343 nan 8.280 nan 0.000 0.571 92 P HA -0.135 nan 4.420 nan 0.000 0.218 92 P C 0.342 177.786 177.300 0.240 0.000 1.148 92 P CA 1.360 64.545 63.100 0.141 0.000 0.822 92 P CB 0.268 32.014 31.700 0.076 0.000 0.784 93 R N -1.385 119.365 120.500 0.416 0.000 2.609 93 R HA 0.146 4.427 4.340 -0.099 0.000 0.326 93 R C 0.197 176.516 176.300 0.032 0.000 1.090 93 R CA -0.705 55.494 56.100 0.164 0.000 1.072 93 R CB -0.540 29.833 30.300 0.123 0.000 1.330 93 R HN 0.155 nan 8.270 nan 0.000 0.572 94 Y N 2.113 122.400 120.300 -0.021 0.000 2.632 94 Y HA 0.017 4.509 4.550 -0.098 0.000 0.329 94 Y C -0.036 175.840 175.900 -0.039 0.000 1.174 94 Y CA -0.875 57.191 58.100 -0.057 0.000 1.469 94 Y CB 0.267 38.762 38.460 0.058 0.000 1.242 94 Y HN -0.064 nan 8.280 nan 0.000 0.540 95 N N 8.492 127.019 118.700 -0.288 0.000 2.949 95 N HA 0.052 4.733 4.740 -0.099 0.000 0.243 95 N C -0.558 174.550 175.510 -0.670 0.000 1.113 95 N CA -0.600 52.145 53.050 -0.509 0.000 0.980 95 N CB -0.199 38.106 38.487 -0.303 0.000 1.256 95 N HN 0.774 nan 8.380 nan 0.000 0.508 96 W N 3.602 124.409 121.300 -0.820 0.000 1.992 96 W HA 0.223 4.824 4.660 -0.098 0.000 0.449 96 W C 0.883 177.214 176.519 -0.313 0.000 0.617 96 W CA -0.651 56.343 57.345 -0.585 0.000 2.341 96 W CB -0.824 28.311 29.460 -0.542 0.000 1.156 96 W HN 0.516 nan 8.180 nan 0.000 0.538 97 E N 3.087 123.067 120.200 -0.367 0.000 2.164 97 E HA -0.360 3.931 4.350 -0.099 0.000 0.233 97 E C 1.091 177.505 176.600 -0.310 0.000 1.073 97 E CA 2.996 59.221 56.400 -0.290 0.000 0.941 97 E CB -0.161 29.383 29.700 -0.259 0.000 0.820 97 E HN 0.441 nan 8.360 nan 0.000 0.486 98 N N -0.984 117.527 118.700 -0.315 0.000 2.307 98 N HA 0.059 4.739 4.740 -0.099 0.000 0.248 98 N C 0.120 175.415 175.510 -0.359 0.000 1.322 98 N CA 0.184 52.989 53.050 -0.407 0.000 0.861 98 N CB -0.031 38.254 38.487 -0.336 0.000 1.303 98 N HN 0.365 nan 8.380 nan 0.000 0.498 99 L N -0.389 120.710 121.223 -0.206 0.000 4.040 99 L HA -0.243 4.038 4.340 -0.099 0.000 0.410 99 L C -0.510 176.429 176.870 0.115 0.000 1.187 99 L CA 0.702 55.565 54.840 0.038 0.000 0.956 99 L CB -1.725 40.364 42.059 0.050 0.000 2.022 99 L HN 0.240 nan 8.230 nan 0.000 0.897 100 D N 1.345 121.751 120.400 0.009 0.000 2.493 100 D HA 0.176 4.757 4.640 -0.099 0.000 0.240 100 D C 0.946 177.265 176.300 0.032 0.000 1.142 100 D CA 0.516 54.523 54.000 0.013 0.000 0.872 100 D CB 0.402 41.165 40.800 -0.061 0.000 1.173 100 D HN 0.215 nan 8.370 nan 0.000 0.467 101 R N 1.646 122.136 120.500 -0.016 0.000 3.423 101 R HA -0.201 4.079 4.340 -0.099 0.000 0.271 101 R C -0.748 175.531 176.300 -0.035 0.000 1.093 101 R CA 0.490 56.496 56.100 -0.156 0.000 0.730 101 R CB -1.697 28.264 30.300 -0.564 0.000 1.190 101 R HN 0.438 nan 8.270 nan 0.000 0.437 102 D N 1.370 121.820 120.400 0.083 0.000 2.545 102 D HA 0.297 4.877 4.640 -0.099 0.000 0.227 102 D C -0.231 176.061 176.300 -0.014 0.000 1.150 102 D CA 0.258 54.286 54.000 0.047 0.000 1.046 102 D CB 0.101 41.044 40.800 0.239 0.000 1.098 102 D HN 0.382 nan 8.370 nan 0.000 0.502 103 I N 0.997 121.500 120.570 -0.111 0.000 2.752 103 I HA 0.661 4.771 4.170 -0.099 0.000 0.295 103 I C -1.768 174.347 176.117 -0.002 0.000 1.219 103 I CA -0.592 60.705 61.300 -0.005 0.000 1.030 103 I CB 1.757 39.796 38.000 0.064 0.000 1.259 103 I HN 0.246 nan 8.210 nan 0.000 0.423 104 A N 7.102 130.025 122.820 0.172 0.000 2.572 104 A HA 0.825 5.086 4.320 -0.099 0.000 0.295 104 A C -2.019 175.816 177.584 0.419 0.000 1.072 104 A CA -0.539 51.675 52.037 0.296 0.000 0.691 104 A CB 1.645 20.736 19.000 0.150 0.000 1.291 104 A HN 0.623 nan 8.150 nan 0.000 0.404 105 L N 1.192 122.731 121.223 0.527 0.000 2.334 105 L HA 0.723 5.004 4.340 -0.099 0.000 0.273 105 L C -0.385 176.780 176.870 0.491 0.000 1.013 105 L CA -0.340 54.769 54.840 0.449 0.000 0.816 105 L CB 1.946 44.187 42.059 0.304 0.000 1.278 105 L HN 0.743 nan 8.230 nan 0.000 0.431 106 M N 3.077 122.939 119.600 0.436 0.000 2.259 106 M HA 0.399 4.820 4.480 -0.099 0.000 0.304 106 M C -0.816 175.574 176.300 0.149 0.000 1.019 106 M CA -0.475 55.001 55.300 0.293 0.000 0.922 106 M CB 2.352 35.059 32.600 0.178 0.000 1.600 106 M HN 0.360 nan 8.290 nan 0.000 0.433 107 K N 4.376 124.733 120.400 -0.072 0.000 2.240 107 K HA 0.604 4.865 4.320 -0.099 0.000 0.271 107 K C -1.298 175.108 176.600 -0.324 0.000 1.018 107 K CA -0.441 55.471 56.287 -0.625 0.000 0.874 107 K CB 0.956 32.988 32.500 -0.780 0.000 1.098 107 K HN 0.748 nan 8.250 nan 0.000 0.458 108 L N 3.958 124.974 121.223 -0.344 0.000 2.418 108 L HA 0.157 4.438 4.340 -0.099 0.000 0.265 108 L C 1.486 178.270 176.870 -0.145 0.000 1.143 108 L CA -0.663 54.079 54.840 -0.163 0.000 0.809 108 L CB 0.692 42.690 42.059 -0.102 0.000 1.124 108 L HN 0.677 nan 8.230 nan 0.000 0.456 109 K N 1.276 121.627 120.400 -0.081 0.000 2.059 109 K HA -0.137 4.123 4.320 -0.099 0.000 0.212 109 K C -0.182 176.382 176.600 -0.061 0.000 1.050 109 K CA 1.815 58.067 56.287 -0.058 0.000 0.927 109 K CB 0.055 32.535 32.500 -0.033 0.000 0.714 109 K HN 0.501 nan 8.250 nan 0.000 0.447 110 K N -0.890 119.476 120.400 -0.058 0.000 2.512 110 K HA 0.370 4.630 4.320 -0.099 0.000 0.263 110 K C -2.780 173.787 176.600 -0.055 0.000 0.966 110 K CA -2.181 54.075 56.287 -0.052 0.000 0.851 110 K CB 1.943 34.423 32.500 -0.033 0.000 1.395 110 K HN -0.217 nan 8.250 nan 0.000 0.440 111 P HA 0.050 nan 4.420 nan 0.000 0.275 111 P C -0.682 176.589 177.300 -0.048 0.000 1.227 111 P CA -0.458 62.608 63.100 -0.056 0.000 0.781 111 P CB 0.871 32.526 31.700 -0.075 0.000 0.906 112 V N 2.417 122.325 119.914 -0.010 0.000 2.863 112 V HA 0.627 4.688 4.120 -0.099 0.000 0.307 112 V C -0.135 175.907 176.094 -0.086 0.000 1.061 112 V CA -0.703 61.613 62.300 0.026 0.000 1.024 112 V CB 1.178 33.081 31.823 0.133 0.000 1.049 112 V HN 0.739 nan 8.190 nan 0.000 0.471 113 A N 5.177 127.975 122.820 -0.036 0.000 2.301 113 A HA 0.735 4.995 4.320 -0.099 0.000 0.312 113 A C -0.500 177.172 177.584 0.148 0.000 1.182 113 A CA -0.508 51.455 52.037 -0.124 0.000 0.826 113 A CB 0.253 19.213 19.000 -0.067 0.000 1.134 113 A HN 0.652 nan 8.150 nan 0.000 0.501 114 F N 1.483 121.464 119.950 0.052 0.000 2.490 114 F HA 0.488 4.954 4.527 -0.102 0.000 0.336 114 F C 1.384 177.222 175.800 0.063 0.000 1.178 114 F CA 0.182 58.227 58.000 0.075 0.000 1.301 114 F CB 0.475 39.533 39.000 0.098 0.000 1.175 114 F HN 0.825 nan 8.300 nan 0.000 0.593 115 S N -0.706 115.154 115.700 0.266 0.000 2.694 115 S HA 0.269 4.680 4.470 -0.099 0.000 0.273 115 S C 0.045 174.589 174.600 -0.094 0.000 1.180 115 S CA -0.723 57.522 58.200 0.074 0.000 0.864 115 S CB 1.033 64.286 63.200 0.089 0.000 1.198 115 S HN 0.315 nan 8.310 nan 0.000 0.499 116 D N 0.072 120.251 120.400 -0.368 0.000 2.178 116 D HA 0.040 4.621 4.640 -0.099 0.000 0.201 116 D C 1.094 177.001 176.300 -0.655 0.000 0.980 116 D CA 1.667 55.290 54.000 -0.628 0.000 0.842 116 D CB -0.309 39.934 40.800 -0.927 0.000 0.948 116 D HN 0.587 nan 8.370 nan 0.000 0.472 117 Y N -0.418 119.858 120.300 -0.040 0.000 2.497 117 Y HA 0.320 4.834 4.550 -0.059 0.000 0.265 117 Y C 0.904 176.776 175.900 -0.046 0.000 1.111 117 Y CA -0.155 57.906 58.100 -0.064 0.000 1.288 117 Y CB 0.439 38.873 38.460 -0.044 0.000 1.082 117 Y HN -0.166 nan 8.280 nan 0.000 0.536 118 I N 0.735 121.363 120.570 0.098 0.000 2.411 118 I HA 0.368 4.479 4.170 -0.099 0.000 0.284 118 I C -1.159 174.978 176.117 0.034 0.000 1.012 118 I CA -0.456 60.906 61.300 0.103 0.000 1.119 118 I CB 1.203 39.328 38.000 0.208 0.000 1.261 118 I HN 0.047 nan 8.210 nan 0.000 0.448 119 H N 6.721 125.661 119.070 -0.217 0.000 3.123 119 H HA 0.423 4.919 4.556 -0.101 0.000 0.346 119 H C -2.965 172.249 175.328 -0.189 0.000 1.138 119 H CA -1.110 54.696 56.048 -0.403 0.000 1.273 119 H CB 2.982 32.632 29.762 -0.186 0.000 1.926 119 H HN 0.220 nan 8.280 nan 0.000 0.524 120 P HA 0.148 nan 4.420 nan 0.000 0.274 120 P C -0.887 176.405 177.300 -0.012 0.000 1.237 120 P CA -0.444 62.520 63.100 -0.226 0.000 0.793 120 P CB 1.128 32.630 31.700 -0.331 0.000 0.977 121 V N 2.051 121.900 119.914 -0.108 0.000 2.973 121 V HA 0.334 4.395 4.120 -0.099 0.000 0.314 121 V C -0.478 175.444 176.094 -0.286 0.000 1.066 121 V CA -0.569 61.435 62.300 -0.493 0.000 1.021 121 V CB 1.323 32.590 31.823 -0.928 0.000 1.076 121 V HN 0.637 nan 8.190 nan 0.000 0.462 122 C N 4.860 123.952 119.300 -0.345 0.000 2.405 122 C HA 0.512 4.913 4.460 -0.099 0.000 0.365 122 C C 0.168 175.165 174.990 0.011 0.000 1.233 122 C CA -0.872 58.017 59.018 -0.214 0.000 2.230 122 C CB 0.180 27.565 27.740 -0.592 0.000 2.443 122 C HN 0.720 nan 8.230 nan 0.000 0.556 123 L N 4.425 125.722 121.223 0.124 0.000 2.334 123 L HA 0.372 4.653 4.340 -0.099 0.000 0.277 123 L C -1.881 175.171 176.870 0.303 0.000 1.075 123 L CA -1.329 53.627 54.840 0.193 0.000 0.804 123 L CB 0.999 43.140 42.059 0.136 0.000 1.174 123 L HN 0.426 nan 8.230 nan 0.000 0.438 124 P HA 0.096 nan 4.420 nan 0.000 0.272 124 P C -1.470 175.881 177.300 0.085 0.000 1.230 124 P CA -0.367 62.764 63.100 0.052 0.000 0.788 124 P CB 0.577 32.258 31.700 -0.032 0.000 0.949 125 D N 0.564 120.871 120.400 -0.155 0.000 2.340 125 D HA 0.226 4.807 4.640 -0.099 0.000 0.243 125 D C 0.946 176.941 176.300 -0.509 0.000 0.988 125 D CA -0.874 53.063 54.000 -0.104 0.000 0.959 125 D CB 1.702 42.455 40.800 -0.079 0.000 1.226 125 D HN 0.204 nan 8.370 nan 0.000 0.509 126 R N -0.124 120.169 120.500 -0.344 0.000 2.119 126 R HA -0.202 4.078 4.340 -0.099 0.000 0.246 126 R C 1.631 177.646 176.300 -0.475 0.000 1.146 126 R CA 1.775 57.563 56.100 -0.520 0.000 0.962 126 R CB 0.070 30.398 30.300 0.046 0.000 0.863 126 R HN 0.473 nan 8.270 nan 0.000 0.442 127 E N -0.384 119.634 120.200 -0.302 0.000 2.250 127 E HA -0.008 4.283 4.350 -0.099 0.000 0.192 127 E C 0.081 176.499 176.600 -0.303 0.000 0.986 127 E CA 0.453 56.705 56.400 -0.247 0.000 0.849 127 E CB 0.183 29.789 29.700 -0.156 0.000 0.797 127 E HN 0.219 nan 8.360 nan 0.000 0.482 128 T N 2.124 116.444 114.554 -0.389 0.000 2.792 128 T HA 0.077 4.368 4.350 -0.099 0.000 0.286 128 T C 1.242 175.691 174.700 -0.417 0.000 0.970 128 T CA 0.561 62.384 62.100 -0.462 0.000 1.187 128 T CB 0.138 68.535 68.868 -0.784 0.000 0.915 128 T HN 0.219 nan 8.240 nan 0.000 0.529 129 L N 1.738 122.898 121.223 -0.104 0.000 1.988 129 L HA -0.140 4.141 4.340 -0.099 0.000 0.490 129 L C 0.669 177.456 176.870 -0.139 0.000 0.728 129 L CA 0.374 55.214 54.840 0.001 0.000 3.008 129 L CB -0.998 41.038 42.059 -0.039 0.000 0.828 129 L HN 0.498 nan 8.230 nan 0.000 0.711 130 L N 2.915 123.986 121.223 -0.253 0.000 2.376 130 L HA 0.155 4.436 4.340 -0.099 0.000 0.250 130 L C 0.227 176.869 176.870 -0.380 0.000 1.335 130 L CA 0.710 55.345 54.840 -0.342 0.000 1.214 130 L CB 0.001 41.850 42.059 -0.350 0.000 1.395 130 L HN 0.203 nan 8.230 nan 0.000 0.424 131 Q N 1.662 121.148 119.800 -0.525 0.000 2.323 131 Q HA 0.528 4.809 4.340 -0.099 0.000 0.271 131 Q C -0.243 175.479 176.000 -0.463 0.000 1.048 131 Q CA -0.800 54.614 55.803 -0.649 0.000 0.792 131 Q CB 2.669 30.665 28.738 -1.237 0.000 1.280 131 Q HN 0.540 nan 8.270 nan 0.000 0.441 132 A N 1.148 123.803 122.820 -0.274 0.000 2.565 132 A HA 0.377 4.638 4.320 -0.099 0.000 0.237 132 A C 1.255 178.798 177.584 -0.069 0.000 1.053 132 A CA 1.376 53.327 52.037 -0.143 0.000 0.755 132 A CB -0.498 18.438 19.000 -0.107 0.000 0.980 132 A HN 1.094 nan 8.150 nan 0.000 0.506 133 G N 0.712 109.522 108.800 0.017 0.000 2.345 133 G HA2 -0.222 3.679 3.960 -0.099 0.000 0.218 133 G HA3 -0.222 3.679 3.960 -0.099 0.000 0.218 133 G C 0.188 175.235 174.900 0.245 0.000 1.058 133 G CA 0.286 45.459 45.100 0.122 0.000 0.632 133 G HN 0.828 nan 8.290 nan 0.000 0.508 134 Y N 2.237 122.512 120.300 -0.041 0.000 2.397 134 Y HA 0.566 5.056 4.550 -0.099 0.000 0.335 134 Y C 1.249 177.136 175.900 -0.022 0.000 1.213 134 Y CA -0.615 57.461 58.100 -0.040 0.000 1.391 134 Y CB 0.519 38.942 38.460 -0.063 0.000 1.293 134 Y HN 0.185 nan 8.280 nan 0.000 0.557 135 K N 1.118 121.579 120.400 0.101 0.000 2.123 135 K HA 0.703 4.964 4.320 -0.099 0.000 0.259 135 K C 0.160 176.748 176.600 -0.020 0.000 0.960 135 K CA -0.702 55.612 56.287 0.046 0.000 0.872 135 K CB 1.728 34.233 32.500 0.009 0.000 1.079 135 K HN 0.851 nan 8.250 nan 0.000 0.440 136 G N 0.800 109.502 108.800 -0.163 0.000 2.816 136 G HA2 0.552 4.452 3.960 -0.099 0.000 0.288 136 G HA3 0.552 4.452 3.960 -0.099 0.000 0.288 136 G C -1.432 173.116 174.900 -0.585 0.000 1.334 136 G CA -0.655 44.040 45.100 -0.674 0.000 0.978 136 G HN 0.495 nan 8.290 nan 0.000 0.493 137 R N -0.467 119.681 120.500 -0.588 0.000 2.599 137 R HA 0.640 4.921 4.340 -0.099 0.000 0.295 137 R C -1.385 174.761 176.300 -0.256 0.000 0.963 137 R CA -0.437 55.508 56.100 -0.259 0.000 0.883 137 R CB 2.073 32.343 30.300 -0.049 0.000 1.171 137 R HN 0.353 nan 8.270 nan 0.000 0.450 138 V N 2.581 122.450 119.914 -0.075 0.000 2.628 138 V HA 0.588 4.648 4.120 -0.099 0.000 0.306 138 V C -0.215 175.889 176.094 0.017 0.000 1.045 138 V CA -0.743 61.588 62.300 0.052 0.000 0.905 138 V CB 1.884 33.837 31.823 0.217 0.000 0.997 138 V HN 0.998 nan 8.190 nan 0.000 0.436 139 T N -0.092 114.468 114.554 0.010 0.000 2.906 139 T HA 0.955 5.246 4.350 -0.099 0.000 0.295 139 T C -0.211 174.403 174.700 -0.142 0.000 1.061 139 T CA -0.368 61.668 62.100 -0.107 0.000 1.000 139 T CB 2.086 70.851 68.868 -0.171 0.000 1.103 139 T HN 1.549 nan 8.240 nan 0.000 0.486 140 G N -0.208 108.415 108.800 -0.295 0.000 2.355 140 G HA2 0.386 4.287 3.960 -0.099 0.000 0.296 140 G HA3 0.386 4.287 3.960 -0.099 0.000 0.296 140 G C -1.043 173.647 174.900 -0.349 0.000 1.507 140 G CA -0.891 44.036 45.100 -0.288 0.000 0.823 140 G HN 0.681 nan 8.290 nan 0.000 0.569 141 W N 1.271 122.595 121.300 0.040 0.000 3.400 141 W HA 0.353 4.954 4.660 -0.098 0.000 0.347 141 W C 1.145 177.687 176.519 0.039 0.000 1.218 141 W CA -0.063 57.298 57.345 0.026 0.000 1.837 141 W CB 0.520 29.998 29.460 0.029 0.000 1.067 141 W HN 0.783 nan 8.180 nan 0.000 0.701 142 G N 1.436 110.352 108.800 0.193 0.000 2.653 142 G HA2 0.009 3.910 3.960 -0.099 0.000 0.265 142 G HA3 0.009 3.910 3.960 -0.099 0.000 0.265 142 G C 0.417 175.384 174.900 0.112 0.000 1.237 142 G CA -0.585 44.605 45.100 0.150 0.000 0.946 142 G HN -0.065 nan 8.290 nan 0.000 0.522 143 N N -0.580 118.177 118.700 0.096 0.000 2.395 143 N HA -0.021 4.659 4.740 -0.099 0.000 0.246 143 N C 1.247 176.795 175.510 0.063 0.000 1.246 143 N CA -0.090 53.005 53.050 0.075 0.000 0.879 143 N CB 1.352 39.878 38.487 0.065 0.000 1.098 143 N HN 0.312 nan 8.380 nan 0.000 0.444 144 L N 0.161 121.416 121.223 0.054 0.000 2.416 144 L HA 0.120 4.400 4.340 -0.099 0.000 0.216 144 L C 0.563 177.457 176.870 0.039 0.000 1.098 144 L CA 0.864 55.730 54.840 0.044 0.000 0.840 144 L CB 0.079 42.161 42.059 0.039 0.000 0.981 144 L HN 0.349 nan 8.230 nan 0.000 0.462 145 K N -0.069 120.355 120.400 0.040 0.000 2.508 145 K HA 0.256 4.517 4.320 -0.099 0.000 0.260 145 K C -0.662 175.961 176.600 0.037 0.000 0.949 145 K CA -0.651 55.657 56.287 0.035 0.000 0.834 145 K CB 2.855 35.374 32.500 0.030 0.000 1.365 145 K HN -0.140 nan 8.250 nan 0.000 0.437 151 Q N 1.149 120.982 119.800 0.055 0.000 2.307 151 Q HA 0.466 4.747 4.340 -0.099 0.000 0.262 151 Q C -2.367 173.676 176.000 0.073 0.000 0.961 151 Q CA -1.715 54.133 55.803 0.074 0.000 0.882 151 Q CB 2.347 31.128 28.738 0.072 0.000 1.264 151 Q HN 0.380 nan 8.270 nan 0.000 0.446 152 P HA -0.018 nan 4.420 nan 0.000 0.273 152 P C 0.154 177.506 177.300 0.086 0.000 1.250 152 P CA -0.212 62.934 63.100 0.076 0.000 0.793 152 P CB 1.043 32.786 31.700 0.071 0.000 1.011 153 S N -0.684 115.049 115.700 0.054 0.000 2.470 153 S HA 0.128 4.539 4.470 -0.099 0.000 0.222 153 S C 0.691 175.311 174.600 0.033 0.000 1.024 153 S CA 0.464 58.686 58.200 0.038 0.000 0.931 153 S CB -0.379 62.831 63.200 0.017 0.000 0.791 153 S HN 0.424 nan 8.310 nan 0.000 0.513 154 V N -0.648 119.266 119.914 0.000 0.000 3.160 154 V HA 0.678 4.739 4.120 -0.099 0.000 0.310 154 V C -0.310 175.708 176.094 -0.127 0.000 1.181 154 V CA -1.471 60.748 62.300 -0.135 0.000 1.047 154 V CB 1.115 32.663 31.823 -0.458 0.000 1.068 154 V HN 0.240 nan 8.190 nan 0.000 0.441 155 L N 2.373 123.421 121.223 -0.293 0.000 2.543 155 L HA 0.268 4.549 4.340 -0.099 0.000 0.285 155 L C 0.177 176.846 176.870 -0.336 0.000 1.236 155 L CA 1.237 55.717 54.840 -0.601 0.000 0.871 155 L CB 0.128 41.803 42.059 -0.639 0.000 1.121 155 L HN 0.847 nan 8.230 nan 0.000 0.501 156 Q N 3.665 123.279 119.800 -0.309 0.000 2.351 156 Q HA 0.678 4.959 4.340 -0.099 0.000 0.273 156 Q C -1.165 174.745 176.000 -0.151 0.000 1.077 156 Q CA -0.736 54.971 55.803 -0.159 0.000 0.843 156 Q CB 2.336 31.018 28.738 -0.094 0.000 1.367 156 Q HN 0.529 nan 8.270 nan 0.000 0.449 157 V N 0.395 120.258 119.914 -0.085 0.000 3.007 157 V HA 0.704 4.765 4.120 -0.099 0.000 0.311 157 V C -0.975 175.111 176.094 -0.013 0.000 1.120 157 V CA -0.777 61.485 62.300 -0.063 0.000 0.980 157 V CB 2.662 34.441 31.823 -0.073 0.000 1.033 157 V HN 0.532 nan 8.190 nan 0.000 0.429 158 V N 2.571 122.490 119.914 0.008 0.000 3.048 158 V HA 0.622 4.683 4.120 -0.099 0.000 0.303 158 V C -1.609 174.512 176.094 0.045 0.000 1.214 158 V CA -0.615 61.715 62.300 0.050 0.000 0.984 158 V CB 2.812 34.683 31.823 0.080 0.000 1.054 158 V HN 0.953 nan 8.190 nan 0.000 0.430 159 N N 5.510 124.253 118.700 0.071 0.000 2.408 159 N HA 0.743 5.423 4.740 -0.099 0.000 0.280 159 N C -1.226 174.325 175.510 0.068 0.000 1.002 159 N CA -0.197 52.881 53.050 0.047 0.000 0.907 159 N CB 1.971 40.500 38.487 0.070 0.000 1.161 159 N HN 0.576 nan 8.380 nan 0.000 0.488 160 L N 2.191 123.411 121.223 -0.004 0.000 2.409 160 L HA 0.581 4.862 4.340 -0.099 0.000 0.262 160 L C -2.424 174.370 176.870 -0.126 0.000 0.992 160 L CA -1.933 52.815 54.840 -0.153 0.000 0.817 160 L CB 3.245 45.317 42.059 0.021 0.000 1.350 160 L HN 0.258 nan 8.230 nan 0.000 0.411 161 P HA 0.262 nan 4.420 nan 0.000 0.277 161 P C -0.676 176.618 177.300 -0.010 0.000 1.240 161 P CA -0.282 62.760 63.100 -0.097 0.000 0.798 161 P CB 1.007 32.623 31.700 -0.141 0.000 0.979 162 I N 1.498 122.092 120.570 0.039 0.000 2.529 162 I HA 0.113 4.224 4.170 -0.099 0.000 0.284 162 I C 0.439 176.513 176.117 -0.071 0.000 1.082 162 I CA -0.429 60.862 61.300 -0.014 0.000 1.406 162 I CB 0.812 38.759 38.000 -0.089 0.000 1.405 162 I HN 0.018 nan 8.210 nan 0.000 0.548 163 V N 5.317 125.160 119.914 -0.119 0.000 2.612 163 V HA 0.187 4.248 4.120 -0.099 0.000 0.301 163 V C -0.108 175.884 176.094 -0.171 0.000 1.046 163 V CA -0.967 61.214 62.300 -0.199 0.000 0.946 163 V CB 1.566 33.139 31.823 -0.416 0.000 1.003 163 V HN 0.625 nan 8.190 nan 0.000 0.459 164 E N 2.555 122.667 120.200 -0.147 0.000 2.442 164 E HA 0.114 4.405 4.350 -0.099 0.000 0.262 164 E C 1.026 177.570 176.600 -0.093 0.000 1.004 164 E CA 0.093 56.433 56.400 -0.101 0.000 0.928 164 E CB 0.205 29.858 29.700 -0.078 0.000 0.937 164 E HN 0.399 nan 8.360 nan 0.000 0.446 165 R N 2.862 123.338 120.500 -0.041 0.000 2.103 165 R HA -0.155 4.126 4.340 -0.099 0.000 0.242 165 R C -0.811 175.497 176.300 0.013 0.000 1.142 165 R CA 1.669 57.773 56.100 0.006 0.000 0.960 165 R CB -1.193 29.130 30.300 0.037 0.000 0.858 165 R HN 0.484 nan 8.270 nan 0.000 0.439 166 P HA -0.105 nan 4.420 nan 0.000 0.215 166 P C 1.399 178.703 177.300 0.006 0.000 1.157 166 P CA 1.080 64.186 63.100 0.010 0.000 0.863 166 P CB -0.000 31.700 31.700 0.001 0.000 0.787 167 V N -0.652 119.237 119.914 -0.041 0.000 2.407 167 V HA -0.273 3.788 4.120 -0.099 0.000 0.248 167 V C 2.572 178.608 176.094 -0.097 0.000 1.055 167 V CA 1.880 64.134 62.300 -0.078 0.000 1.049 167 V CB -1.622 30.107 31.823 -0.157 0.000 0.662 167 V HN 0.197 nan 8.190 nan 0.000 0.455 168 c N -0.176 118.359 118.600 -0.109 0.000 2.462 168 c HA -0.137 4.373 4.570 -0.099 0.000 0.278 168 c C 2.791 177.024 174.090 0.239 0.000 1.253 168 c CA 0.949 57.289 56.329 0.019 0.000 1.713 168 c CB -0.901 41.619 42.510 0.016 0.000 2.049 168 c HN 0.529 nan 8.230 nan 0.000 0.477 169 K N 0.679 121.178 120.400 0.164 0.000 2.063 169 K HA -0.166 4.095 4.320 -0.099 0.000 0.208 169 K C 1.313 177.992 176.600 0.132 0.000 1.048 169 K CA 1.742 58.117 56.287 0.147 0.000 0.928 169 K CB -0.298 32.258 32.500 0.092 0.000 0.713 169 K HN 0.411 nan 8.250 nan 0.000 0.442 170 D N -0.245 120.223 120.400 0.114 0.000 2.378 170 D HA -0.075 4.506 4.640 -0.099 0.000 0.222 170 D C 1.600 177.987 176.300 0.145 0.000 0.980 170 D CA 0.787 54.852 54.000 0.107 0.000 0.907 170 D CB 0.094 40.942 40.800 0.081 0.000 0.899 170 D HN 0.198 nan 8.370 nan 0.000 0.527 171 S N -2.061 113.765 115.700 0.210 0.000 2.517 171 S HA 0.095 4.506 4.470 -0.099 0.000 0.214 171 S C 0.888 175.621 174.600 0.222 0.000 0.991 171 S CA -0.067 58.292 58.200 0.265 0.000 0.906 171 S CB 0.680 64.160 63.200 0.467 0.000 0.789 171 S HN 0.068 nan 8.310 nan 0.000 0.513 172 T N -0.193 114.476 114.554 0.192 0.000 2.816 172 T HA 0.512 4.803 4.350 -0.099 0.000 0.299 172 T C -0.183 174.566 174.700 0.082 0.000 1.230 172 T CA -0.747 61.442 62.100 0.149 0.000 1.007 172 T CB 1.650 70.644 68.868 0.209 0.000 1.289 172 T HN 0.119 nan 8.240 nan 0.000 0.508 173 R N 0.861 121.386 120.500 0.042 0.000 2.254 173 R HA 0.380 4.661 4.340 -0.099 0.000 0.195 173 R C 0.513 176.783 176.300 -0.050 0.000 0.957 173 R CA 0.130 56.228 56.100 -0.003 0.000 1.024 173 R CB -0.018 30.272 30.300 -0.017 0.000 0.952 173 R HN 0.513 nan 8.270 nan 0.000 0.484 174 I N 1.975 122.491 120.570 -0.090 0.000 2.648 174 I HA -0.031 4.080 4.170 -0.099 0.000 0.284 174 I C 0.743 176.777 176.117 -0.137 0.000 1.153 174 I CA -0.071 61.105 61.300 -0.207 0.000 1.426 174 I CB 0.484 38.196 38.000 -0.481 0.000 1.381 174 I HN 0.027 nan 8.210 nan 0.000 0.571 175 R N 6.249 126.662 120.500 -0.145 0.000 2.370 175 R HA 0.232 4.513 4.340 -0.099 0.000 0.309 175 R C -0.800 175.461 176.300 -0.065 0.000 1.059 175 R CA -0.502 55.547 56.100 -0.084 0.000 0.981 175 R CB 0.355 30.602 30.300 -0.088 0.000 0.972 175 R HN 0.406 nan 8.270 nan 0.000 0.437 176 I N 4.614 125.185 120.570 0.002 0.000 2.365 176 I HA 0.140 4.251 4.170 -0.099 0.000 0.291 176 I C 0.923 177.084 176.117 0.073 0.000 1.004 176 I CA -0.056 61.290 61.300 0.077 0.000 1.311 176 I CB 1.181 39.263 38.000 0.136 0.000 1.401 176 I HN 0.791 nan 8.210 nan 0.000 0.491 177 T N 1.081 115.690 114.554 0.093 0.000 2.919 177 T HA 0.387 4.677 4.350 -0.099 0.000 0.282 177 T C 0.657 175.411 174.700 0.090 0.000 1.020 177 T CA -0.619 61.519 62.100 0.063 0.000 0.994 177 T CB 1.519 70.405 68.868 0.031 0.000 1.180 177 T HN 0.430 nan 8.240 nan 0.000 0.566 178 D N 0.463 120.892 120.400 0.048 0.000 2.269 178 D HA -0.027 4.554 4.640 -0.099 0.000 0.208 178 D C 1.058 177.376 176.300 0.031 0.000 0.963 178 D CA 0.682 54.703 54.000 0.034 0.000 0.864 178 D CB -0.171 40.615 40.800 -0.024 0.000 0.936 178 D HN 0.477 nan 8.370 nan 0.000 0.505 179 N N 0.222 118.951 118.700 0.048 0.000 2.471 179 N HA 0.034 4.715 4.740 -0.099 0.000 0.205 179 N C 0.139 175.794 175.510 0.241 0.000 1.251 179 N CA 0.337 53.443 53.050 0.093 0.000 0.843 179 N CB 0.240 38.750 38.487 0.040 0.000 1.044 179 N HN 0.311 nan 8.380 nan 0.000 0.461 180 M N 0.057 119.832 119.600 0.292 0.000 2.531 180 M HA 0.438 4.859 4.480 -0.099 0.000 0.286 180 M C -1.287 175.246 176.300 0.388 0.000 1.232 180 M CA -1.017 54.470 55.300 0.311 0.000 0.877 180 M CB 2.573 35.375 32.600 0.335 0.000 1.726 180 M HN -0.033 nan 8.290 nan 0.000 0.463 181 F N 0.235 120.271 119.950 0.144 0.000 2.613 181 F HA 0.917 5.384 4.527 -0.099 0.000 0.314 181 F C -0.904 174.761 175.800 -0.225 0.000 1.075 181 F CA -1.405 56.580 58.000 -0.024 0.000 0.945 181 F CB 0.848 39.770 39.000 -0.129 0.000 1.310 181 F HN 0.801 nan 8.300 nan 0.000 0.467 182 c N 1.620 120.006 118.600 -0.357 0.000 2.667 182 c HA 1.031 5.542 4.570 -0.099 0.000 0.323 182 c C -0.506 173.407 174.090 -0.295 0.000 1.214 182 c CA -0.148 55.697 56.329 -0.807 0.000 1.721 182 c CB 0.759 42.344 42.510 -1.542 0.000 2.275 182 c HN 1.548 nan 8.230 nan 0.000 0.491 183 A N 1.228 123.948 122.820 -0.167 0.000 2.520 183 A HA 0.734 4.995 4.320 -0.099 0.000 0.298 183 A C -1.474 176.185 177.584 0.124 0.000 1.051 183 A CA -0.440 51.602 52.037 0.008 0.000 0.690 183 A CB 0.615 19.641 19.000 0.044 0.000 1.281 183 A HN 0.885 nan 8.150 nan 0.000 0.402 184 Y N 0.990 121.395 120.300 0.174 0.000 2.299 184 Y HA 0.290 4.780 4.550 -0.100 0.000 0.335 184 Y C 1.557 177.572 175.900 0.191 0.000 1.287 184 Y CA 0.174 58.367 58.100 0.155 0.000 1.424 184 Y CB 1.036 39.547 38.460 0.085 0.000 1.326 184 Y HN 0.728 nan 8.280 nan 0.000 0.567 185 K N 0.643 121.254 120.400 0.351 0.000 2.426 185 K HA 0.002 4.263 4.320 -0.099 0.000 0.193 185 K C -0.069 176.627 176.600 0.160 0.000 1.028 185 K CA 0.023 56.468 56.287 0.264 0.000 1.047 185 K CB 0.120 32.759 32.500 0.232 0.000 0.821 185 K HN 0.524 nan 8.250 nan 0.000 0.513 186 K N 1.683 121.922 120.400 -0.268 0.000 6.987 186 K HA -0.258 4.003 4.320 -0.099 0.000 0.613 186 K C -0.868 175.491 176.600 -0.402 0.000 2.559 186 K CA 0.780 56.760 56.287 -0.512 0.000 1.952 186 K CB 0.205 32.172 32.500 -0.888 0.000 1.920 186 K HN 0.153 nan 8.250 nan 0.000 0.278 187 R N 0.996 121.396 120.500 -0.166 0.000 3.006 187 R HA 0.782 5.063 4.340 -0.099 0.000 0.235 187 R C 0.027 176.446 176.300 0.198 0.000 1.362 187 R CA -0.503 55.636 56.100 0.064 0.000 1.067 187 R CB 1.875 32.189 30.300 0.024 0.000 1.396 187 R HN 0.931 nan 8.270 nan 0.000 0.504 188 G N 0.687 109.591 108.800 0.174 0.000 2.428 188 G HA2 0.155 4.056 3.960 -0.099 0.000 0.681 188 G HA3 0.155 4.056 3.960 -0.099 0.000 0.681 188 G C -1.815 173.174 174.900 0.149 0.000 1.340 188 G CA -0.482 44.713 45.100 0.158 0.000 0.915 188 G HN 0.626 nan 8.290 nan 0.000 0.645 189 D N -1.102 119.369 120.400 0.119 0.000 2.808 189 D HA 0.726 5.307 4.640 -0.099 0.000 0.294 189 D C 0.304 176.668 176.300 0.108 0.000 1.278 189 D CA 0.720 54.788 54.000 0.113 0.000 0.756 189 D CB 1.064 41.905 40.800 0.068 0.000 1.271 189 D HN 1.425 nan 8.370 nan 0.000 0.425 190 A N -0.126 122.764 122.820 0.116 0.000 2.272 190 A HA 0.733 4.994 4.320 -0.099 0.000 0.275 190 A C -0.009 177.617 177.584 0.072 0.000 1.096 190 A CA -0.072 52.029 52.037 0.106 0.000 0.822 190 A CB 0.651 19.718 19.000 0.112 0.000 1.088 190 A HN 0.698 nan 8.150 nan 0.000 0.495 191 c N -1.038 117.608 118.600 0.076 0.000 3.314 191 c HA 0.569 5.080 4.570 -0.099 0.000 0.344 191 c C -0.729 173.414 174.090 0.088 0.000 1.461 191 c CA -0.579 55.793 56.329 0.072 0.000 1.249 191 c CB 0.781 43.331 42.510 0.066 0.000 1.632 191 c HN 1.012 nan 8.230 nan 0.000 0.452 192 E N 0.561 120.813 120.200 0.087 0.000 2.502 192 E HA 0.388 4.678 4.350 -0.099 0.000 0.261 192 E C 1.018 177.685 176.600 0.111 0.000 0.974 192 E CA 2.178 58.639 56.400 0.101 0.000 0.936 192 E CB 0.104 29.855 29.700 0.085 0.000 0.926 192 E HN 1.342 nan 8.360 nan 0.000 0.459 193 G N 3.155 112.032 108.800 0.129 0.000 2.258 193 G HA2 -0.287 3.614 3.960 -0.099 0.000 0.233 193 G HA3 -0.287 3.614 3.960 -0.099 0.000 0.233 193 G C 0.832 175.833 174.900 0.169 0.000 1.006 193 G CA 0.235 45.421 45.100 0.144 0.000 0.620 193 G HN 0.563 nan 8.290 nan 0.000 0.511 194 D N 1.138 121.629 120.400 0.152 0.000 2.234 194 D HA 0.150 4.731 4.640 -0.099 0.000 0.205 194 D C 1.555 177.951 176.300 0.160 0.000 0.962 194 D CA 0.961 55.050 54.000 0.149 0.000 0.855 194 D CB -0.242 40.632 40.800 0.123 0.000 0.951 194 D HN 0.379 nan 8.370 nan 0.000 0.500 195 S N -0.380 115.419 115.700 0.166 0.000 2.952 195 S HA 0.134 4.545 4.470 -0.099 0.000 0.351 195 S C 1.515 176.185 174.600 0.116 0.000 1.211 195 S CA 1.036 59.340 58.200 0.173 0.000 1.002 195 S CB 0.223 63.553 63.200 0.216 0.000 0.702 195 S HN 0.530 nan 8.310 nan 0.000 0.495 196 G N 2.234 111.096 108.800 0.104 0.000 2.162 196 G HA2 -0.193 3.708 3.960 -0.099 0.000 0.260 196 G HA3 -0.193 3.708 3.960 -0.099 0.000 0.260 196 G C 0.382 175.378 174.900 0.159 0.000 0.976 196 G CA 0.148 45.305 45.100 0.096 0.000 0.655 196 G HN 1.152 nan 8.290 nan 0.000 0.533 197 G N -0.140 108.771 108.800 0.184 0.000 2.547 197 G HA2 0.701 4.602 3.960 -0.099 0.000 0.291 197 G HA3 0.701 4.602 3.960 -0.099 0.000 0.291 197 G C -2.310 172.733 174.900 0.238 0.000 1.211 197 G CA -0.736 44.484 45.100 0.199 0.000 0.950 197 G HN 0.248 nan 8.290 nan 0.000 0.504 198 P HA 0.319 nan 4.420 nan 0.000 0.286 198 P C -1.372 176.094 177.300 0.277 0.000 1.261 198 P CA -0.560 62.689 63.100 0.249 0.000 0.821 198 P CB 1.403 33.223 31.700 0.201 0.000 1.013 199 F N 4.147 124.170 119.950 0.121 0.000 2.375 199 F HA 0.443 4.911 4.527 -0.098 0.000 0.361 199 F C -0.634 175.214 175.800 0.079 0.000 1.117 199 F CA -0.704 57.316 58.000 0.033 0.000 1.037 199 F CB 0.727 39.626 39.000 -0.169 0.000 1.192 199 F HN 0.172 nan 8.300 nan 0.000 0.452 200 V N 4.122 123.940 119.914 -0.161 0.000 3.019 200 V HA 0.726 4.787 4.120 -0.099 0.000 0.317 200 V C -0.726 175.369 176.094 0.001 0.000 1.094 200 V CA -1.001 61.322 62.300 0.038 0.000 1.000 200 V CB 2.158 34.051 31.823 0.117 0.000 1.060 200 V HN 0.827 nan 8.190 nan 0.000 0.443 201 M N 1.853 121.538 119.600 0.141 0.000 2.501 201 M HA 0.539 4.960 4.480 -0.099 0.000 0.293 201 M C -1.043 175.195 176.300 -0.104 0.000 1.192 201 M CA -0.564 54.750 55.300 0.023 0.000 0.886 201 M CB 2.823 35.420 32.600 -0.004 0.000 1.710 201 M HN 0.806 nan 8.290 nan 0.000 0.457 202 K N 1.019 121.117 120.400 -0.503 0.000 2.263 202 K HA 0.413 4.674 4.320 -0.099 0.000 0.272 202 K C 0.114 176.487 176.600 -0.379 0.000 1.033 202 K CA -0.197 55.568 56.287 -0.871 0.000 0.884 202 K CB 1.674 33.338 32.500 -1.393 0.000 1.107 202 K HN 0.724 nan 8.250 nan 0.000 0.460 203 S N 3.676 119.277 115.700 -0.165 0.000 2.163 203 S HA -0.144 4.267 4.470 -0.099 0.000 0.151 203 S C 0.948 175.468 174.600 -0.132 0.000 1.382 203 S CA 1.224 59.381 58.200 -0.072 0.000 2.383 203 S CB -0.444 62.815 63.200 0.099 0.000 0.325 203 S HN 1.049 nan 8.310 nan 0.000 0.349 204 N N 0.536 119.234 118.700 -0.005 0.000 2.339 204 N HA -0.411 4.269 4.740 -0.099 0.000 0.233 204 N C 0.134 175.634 175.510 -0.016 0.000 1.347 204 N CA 1.538 54.594 53.050 0.009 0.000 0.817 204 N CB -1.481 37.038 38.487 0.053 0.000 1.269 204 N HN 0.675 nan 8.380 nan 0.000 0.608 205 N N -1.303 117.364 118.700 -0.055 0.000 2.800 205 N HA -0.157 4.524 4.740 -0.099 0.000 0.250 205 N C -0.760 174.657 175.510 -0.155 0.000 1.078 205 N CA 1.380 54.361 53.050 -0.116 0.000 0.804 205 N CB -0.653 37.797 38.487 -0.063 0.000 1.135 205 N HN 0.555 nan 8.380 nan 0.000 0.565 206 R N -1.080 119.338 120.500 -0.136 0.000 2.573 206 R HA 0.444 4.724 4.340 -0.099 0.000 0.272 206 R C -0.518 175.562 176.300 -0.366 0.000 1.009 206 R CA -0.418 55.552 56.100 -0.216 0.000 1.059 206 R CB 0.597 30.711 30.300 -0.309 0.000 1.112 206 R HN 0.103 nan 8.270 nan 0.000 0.517 207 W N 1.231 122.329 121.300 -0.337 0.000 2.433 207 W HA 0.310 4.915 4.660 -0.092 0.000 0.315 207 W C -0.715 175.436 176.519 -0.614 0.000 1.087 207 W CA -0.049 57.099 57.345 -0.329 0.000 1.205 207 W CB 0.722 29.999 29.460 -0.304 0.000 1.288 207 W HN 0.364 nan 8.180 nan 0.000 0.504 208 Y N 1.296 121.580 120.300 -0.025 0.000 2.429 208 Y HA 0.250 4.742 4.550 -0.097 0.000 0.342 208 Y C 0.126 175.988 175.900 -0.062 0.000 1.004 208 Y CA -1.411 56.644 58.100 -0.075 0.000 1.075 208 Y CB 1.921 40.342 38.460 -0.065 0.000 1.214 208 Y HN 0.312 nan 8.280 nan 0.000 0.455 209 Q N 3.330 123.175 119.800 0.074 0.000 2.337 209 Q HA 0.226 4.507 4.340 -0.099 0.000 0.255 209 Q C -0.020 176.096 176.000 0.192 0.000 0.997 209 Q CA -0.376 55.482 55.803 0.091 0.000 0.925 209 Q CB 0.638 29.398 28.738 0.036 0.000 1.212 209 Q HN 0.730 nan 8.270 nan 0.000 0.436 210 M N 2.031 121.782 119.600 0.251 0.000 2.486 210 M HA 0.306 4.727 4.480 -0.099 0.000 0.264 210 M C 0.710 177.211 176.300 0.336 0.000 1.125 210 M CA 0.490 55.921 55.300 0.218 0.000 1.144 210 M CB 0.102 32.769 32.600 0.111 0.000 1.353 210 M HN 0.576 nan 8.290 nan 0.000 0.466 211 G N 0.502 109.585 108.800 0.470 0.000 2.708 211 G HA2 0.743 4.644 3.960 -0.099 0.000 0.289 211 G HA3 0.743 4.644 3.960 -0.099 0.000 0.289 211 G C -1.520 173.607 174.900 0.380 0.000 1.416 211 G CA -0.611 44.753 45.100 0.440 0.000 0.829 211 G HN 0.131 nan 8.290 nan 0.000 0.480 212 I N 0.498 121.272 120.570 0.341 0.000 2.498 212 I HA 0.268 4.379 4.170 -0.099 0.000 0.290 212 I C -0.026 176.276 176.117 0.309 0.000 1.032 212 I CA -1.082 60.400 61.300 0.302 0.000 1.073 212 I CB 2.387 40.520 38.000 0.221 0.000 1.251 212 I HN 0.162 nan 8.210 nan 0.000 0.426 213 V N 4.791 124.886 119.914 0.303 0.000 2.509 213 V HA -0.043 4.018 4.120 -0.099 0.000 0.297 213 V C 0.882 177.016 176.094 0.065 0.000 1.014 213 V CA 0.752 63.107 62.300 0.093 0.000 1.127 213 V CB 0.738 32.660 31.823 0.164 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.944 120.601 115.700 -0.073 0.000 3.066 214 S HA 0.326 4.737 4.470 -0.099 0.000 0.235 214 S C 0.011 174.760 174.600 0.248 0.000 0.995 214 S CA 0.028 58.340 58.200 0.187 0.000 0.835 214 S CB 0.503 63.818 63.200 0.192 0.000 0.814 214 S HN 0.897 nan 8.310 nan 0.000 0.594 215 W N -0.274 120.982 121.300 -0.073 0.000 2.959 215 W HA 0.613 5.214 4.660 -0.099 0.000 0.358 215 W C -0.509 176.008 176.519 -0.005 0.000 1.228 215 W CA -0.498 56.804 57.345 -0.071 0.000 1.183 215 W CB 0.314 29.706 29.460 -0.114 0.000 1.467 215 W HN 0.502 nan 8.180 nan 0.000 0.578 216 G N 0.325 109.339 108.800 0.357 0.000 2.430 216 G HA2 0.484 4.385 3.960 -0.099 0.000 0.300 216 G HA3 0.484 4.385 3.960 -0.099 0.000 0.300 216 G C -2.055 173.023 174.900 0.298 0.000 1.330 216 G CA -0.840 44.397 45.100 0.227 0.000 0.813 216 G HN 0.557 nan 8.290 nan 0.000 0.487 220 c N 0.821 119.441 118.600 0.034 0.000 3.327 220 c HA 0.784 5.295 4.570 -0.099 0.000 0.192 220 c C -0.031 174.071 174.090 0.020 0.000 1.603 220 c CA -0.806 55.541 56.329 0.031 0.000 1.222 220 c CB -1.297 41.238 42.510 0.041 0.000 1.981 220 c HN 0.677 nan 8.230 nan 0.000 0.563 221 R N -0.038 120.443 120.500 -0.032 0.000 3.197 221 R HA 0.149 4.430 4.340 -0.099 0.000 0.261 221 R C -2.087 174.166 176.300 -0.078 0.000 1.015 221 R CA -0.578 55.499 56.100 -0.037 0.000 0.949 221 R CB 0.870 31.157 30.300 -0.022 0.000 1.256 221 R HN 0.307 nan 8.270 nan 0.000 0.514 222 D N 0.148 120.516 120.400 -0.054 0.000 2.414 222 D HA 0.309 4.890 4.640 -0.099 0.000 0.242 222 D C 1.259 177.499 176.300 -0.100 0.000 1.129 222 D CA 1.755 55.714 54.000 -0.068 0.000 0.885 222 D CB 0.536 41.321 40.800 -0.025 0.000 1.198 222 D HN 0.749 nan 8.370 nan 0.000 0.437 223 G N 0.981 109.685 108.800 -0.160 0.000 2.166 223 G HA2 -0.291 3.610 3.960 -0.099 0.000 0.260 223 G HA3 -0.291 3.610 3.960 -0.099 0.000 0.260 223 G C 0.100 174.830 174.900 -0.282 0.000 0.986 223 G CA 0.228 45.236 45.100 -0.154 0.000 0.683 223 G HN 0.364 nan 8.290 nan 0.000 0.527 224 K N -0.519 119.614 120.400 -0.445 0.000 2.203 224 K HA 0.688 4.949 4.320 -0.099 0.000 0.251 224 K C -0.740 175.443 176.600 -0.694 0.000 0.944 224 K CA -0.601 55.485 56.287 -0.335 0.000 0.829 224 K CB 1.643 34.086 32.500 -0.095 0.000 1.125 224 K HN 0.223 nan 8.250 nan 0.000 0.430 225 Y N -1.268 119.031 120.300 -0.001 0.000 2.536 225 Y HA 0.453 4.943 4.550 -0.099 0.000 0.347 225 Y C 0.907 176.644 175.900 -0.271 0.000 1.000 225 Y CA -1.181 56.828 58.100 -0.152 0.000 1.051 225 Y CB 1.666 39.960 38.460 -0.277 0.000 1.259 225 Y HN 0.677 nan 8.280 nan 0.000 0.468 226 G N 0.840 109.536 108.800 -0.173 0.000 2.444 226 G HA2 0.482 4.382 3.960 -0.099 0.000 0.268 226 G HA3 0.482 4.382 3.960 -0.099 0.000 0.268 226 G C -1.589 172.784 174.900 -0.879 0.000 1.203 226 G CA -0.199 44.672 45.100 -0.382 0.000 0.835 226 G HN 0.359 nan 8.290 nan 0.000 0.543 227 F N 0.259 119.596 119.950 -1.023 0.000 2.507 227 F HA 0.520 4.988 4.527 -0.099 0.000 0.325 227 F C -0.561 174.506 175.800 -1.222 0.000 1.116 227 F CA -0.462 56.858 58.000 -1.133 0.000 0.930 227 F CB 2.183 40.120 39.000 -1.772 0.000 1.146 227 F HN 0.334 nan 8.300 nan 0.000 0.447 228 Y N 0.227 120.130 120.300 -0.661 0.000 2.485 228 Y HA 0.436 4.926 4.550 -0.100 0.000 0.345 228 Y C 0.244 175.938 175.900 -0.344 0.000 0.998 228 Y CA -1.296 56.459 58.100 -0.574 0.000 1.059 228 Y CB 1.816 39.501 38.460 -1.292 0.000 1.234 228 Y HN 0.401 nan 8.280 nan 0.000 0.461 229 T N 2.356 116.945 114.554 0.058 0.000 2.853 229 T HA -0.038 4.253 4.350 -0.099 0.000 0.298 229 T C -0.211 174.659 174.700 0.284 0.000 0.978 229 T CA -0.116 62.089 62.100 0.173 0.000 1.152 229 T CB -0.167 68.811 68.868 0.184 0.000 0.914 229 T HN 0.458 nan 8.240 nan 0.000 0.539 230 H N 4.510 123.739 119.070 0.264 0.000 3.109 230 H HA 0.163 4.660 4.556 -0.098 0.000 0.266 230 H C 1.044 176.531 175.328 0.266 0.000 1.334 230 H CA -0.514 55.759 56.048 0.375 0.000 1.456 230 H CB -0.074 29.873 29.762 0.308 0.000 1.587 230 H HN 0.405 nan 8.280 nan 0.000 0.500 231 V N 5.837 126.002 119.914 0.418 0.000 2.252 231 V HA -0.320 3.741 4.120 -0.099 0.000 0.249 231 V C 2.236 178.554 176.094 0.373 0.000 1.056 231 V CA 2.067 64.574 62.300 0.345 0.000 1.022 231 V CB -0.935 31.062 31.823 0.292 0.000 0.641 231 V HN 0.596 nan 8.190 nan 0.000 0.445 232 F N 1.262 121.403 119.950 0.319 0.000 2.126 232 F HA -0.164 4.304 4.527 -0.099 0.000 0.299 232 F C 2.587 178.518 175.800 0.219 0.000 1.096 232 F CA 1.638 59.788 58.000 0.250 0.000 1.255 232 F CB -0.344 38.780 39.000 0.207 0.000 0.997 232 F HN -0.027 nan 8.300 nan 0.000 0.479 233 R N 0.130 120.667 120.500 0.062 0.000 2.193 233 R HA -0.079 4.202 4.340 -0.099 0.000 0.229 233 R C 1.712 177.946 176.300 -0.110 0.000 1.110 233 R CA 1.194 57.158 56.100 -0.226 0.000 0.988 233 R CB -0.560 29.541 30.300 -0.332 0.000 0.871 233 R HN 0.379 nan 8.270 nan 0.000 0.458 234 L N -0.125 121.121 121.223 0.039 0.000 2.667 234 L HA 0.138 4.419 4.340 -0.099 0.000 0.232 234 L C 2.027 179.007 176.870 0.182 0.000 1.138 234 L CA -0.022 54.905 54.840 0.146 0.000 0.921 234 L CB 0.108 42.291 42.059 0.206 0.000 1.180 234 L HN -0.051 nan 8.230 nan 0.000 0.487 235 K N 0.960 121.380 120.400 0.033 0.000 2.103 235 K HA -0.194 4.067 4.320 -0.099 0.000 0.207 235 K C 1.882 178.497 176.600 0.025 0.000 1.048 235 K CA 1.440 57.750 56.287 0.039 0.000 0.930 235 K CB 0.196 32.696 32.500 -0.001 0.000 0.716 235 K HN 0.174 nan 8.250 nan 0.000 0.444 236 K N -0.599 119.801 120.400 0.000 0.000 2.032 236 K HA -0.210 4.051 4.320 -0.099 0.000 0.209 236 K C 1.750 178.385 176.600 0.058 0.000 1.048 236 K CA 1.877 58.170 56.287 0.011 0.000 0.927 236 K CB -0.388 32.125 32.500 0.021 0.000 0.712 236 K HN 0.339 nan 8.250 nan 0.000 0.441 237 W N 1.624 122.908 121.300 -0.027 0.000 2.363 237 W HA -0.140 4.460 4.660 -0.100 0.000 0.296 237 W C 1.443 177.931 176.519 -0.052 0.000 1.212 237 W CA 1.285 58.606 57.345 -0.039 0.000 1.260 237 W CB -0.114 29.331 29.460 -0.025 0.000 1.131 237 W HN -0.049 nan 8.180 nan 0.000 0.530 238 I N 0.485 121.014 120.570 -0.069 0.000 2.163 238 I HA -0.346 3.765 4.170 -0.099 0.000 0.240 238 I C 2.684 178.572 176.117 -0.382 0.000 1.081 238 I CA 1.812 62.927 61.300 -0.308 0.000 1.353 238 I CB -0.920 37.062 38.000 -0.030 0.000 1.054 238 I HN 0.009 nan 8.210 nan 0.000 0.407 239 Q N 0.758 120.427 119.800 -0.217 0.000 2.029 239 Q HA -0.343 3.938 4.340 -0.099 0.000 0.209 239 Q C 2.212 178.042 176.000 -0.283 0.000 0.999 239 Q CA 2.563 58.242 55.803 -0.206 0.000 0.857 239 Q CB -0.255 28.414 28.738 -0.114 0.000 0.926 239 Q HN 0.341 nan 8.270 nan 0.000 0.415 240 K N 0.197 120.438 120.400 -0.264 0.000 2.032 240 K HA -0.236 4.025 4.320 -0.099 0.000 0.218 240 K C 1.977 178.351 176.600 -0.376 0.000 1.054 240 K CA 2.092 58.213 56.287 -0.277 0.000 0.941 240 K CB -0.542 31.828 32.500 -0.216 0.000 0.720 240 K HN 0.264 nan 8.250 nan 0.000 0.449 241 V N -0.010 119.571 119.914 -0.555 0.000 2.626 241 V HA -0.110 3.950 4.120 -0.099 0.000 0.252 241 V C 1.986 177.780 176.094 -0.501 0.000 1.067 241 V CA 1.547 63.565 62.300 -0.470 0.000 1.081 241 V CB -0.354 31.028 31.823 -0.734 0.000 0.686 241 V HN 0.407 nan 8.190 nan 0.000 0.468 242 I N 2.042 122.218 120.570 -0.655 0.000 2.315 242 I HA -0.156 3.955 4.170 -0.099 0.000 0.248 242 I C 2.474 178.378 176.117 -0.354 0.000 1.117 242 I CA 1.994 62.859 61.300 -0.725 0.000 1.404 242 I CB -0.426 37.045 38.000 -0.881 0.000 1.071 242 I HN 0.558 nan 8.210 nan 0.000 0.419 243 D N 0.386 120.609 120.400 -0.293 0.000 2.183 243 D HA -0.243 4.338 4.640 -0.099 0.000 0.205 243 D C 1.964 178.126 176.300 -0.231 0.000 0.962 243 D CA 0.718 54.598 54.000 -0.201 0.000 0.849 243 D CB -0.424 40.279 40.800 -0.161 0.000 0.978 243 D HN 0.487 nan 8.370 nan 0.000 0.488 244 Q N 0.266 119.847 119.800 -0.365 0.000 2.016 244 Q HA -0.156 4.124 4.340 -0.099 0.000 0.200 244 Q C 1.284 176.898 176.000 -0.644 0.000 0.978 244 Q CA 1.404 56.837 55.803 -0.618 0.000 0.833 244 Q CB -0.244 27.916 28.738 -0.962 0.000 0.895 244 Q HN 0.199 nan 8.270 nan 0.000 0.427 245 F N 0.237 120.159 119.950 -0.047 0.000 2.765 245 F HA 0.411 4.879 4.527 -0.099 0.000 0.302 245 F C 1.101 177.020 175.800 0.197 0.000 1.111 245 F CA 0.622 58.670 58.000 0.080 0.000 1.359 245 F CB 0.503 39.515 39.000 0.020 0.000 1.097 245 F HN 0.353 nan 8.300 nan 0.000 0.577 246 G N 0.000 108.936 108.800 0.226 0.000 5.446 246 G HA2 0.000 3.901 3.960 -0.099 0.000 0.244 246 G HA3 0.000 3.901 3.960 -0.099 0.000 0.244 246 G CA 0.000 45.269 45.100 0.281 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925