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 1k6y_1_B DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKXXXX DATA SEQUENCE XXXXXCSPGI WQLDCTHLEG KVILVAVHVA SGYIEAEVIP AETGQETAYF DATA SEQUENCE LLKLAGRWPV KTVHTDNGSN FTSTTVKAAC DWAGIKQEDX XXXXXXXXGV DATA SEQUENCE IESMNKELKK IIGQVRDQAE HLKTAVQMAV FIHNKKRKGG IGGYSAGERI DATA SEQUENCE VDIIATDIQT KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.030 58.000 0.049 0.000 1.383 1 F CB 0.000 39.025 39.000 0.041 0.000 1.145 2 L N 2.965 124.337 121.223 0.249 0.000 2.416 2 L HA 0.102 4.442 4.340 0.000 0.000 0.243 2 L C -0.259 176.689 176.870 0.130 0.000 1.373 2 L CA 0.423 55.350 54.840 0.146 0.000 1.227 2 L CB -0.795 41.333 42.059 0.115 0.000 1.428 2 L HN 0.215 nan 8.230 nan 0.000 0.425 3 D N 0.720 121.198 120.400 0.129 0.000 3.012 3 D HA -0.192 4.449 4.640 0.000 0.000 0.222 3 D C 1.468 177.836 176.300 0.114 0.000 1.167 3 D CA 1.072 55.133 54.000 0.102 0.000 0.854 3 D CB -0.803 40.041 40.800 0.073 0.000 1.107 3 D HN 0.690 nan 8.370 nan 0.000 0.421 4 G N 0.345 109.236 108.800 0.152 0.000 2.408 4 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 4 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 4 G C 1.809 176.738 174.900 0.049 0.000 1.150 4 G CA 0.680 45.877 45.100 0.160 0.000 0.776 4 G HN 0.470 nan 8.290 nan 0.000 0.542 5 I N 0.828 121.425 120.570 0.046 0.000 2.248 5 I HA -0.188 3.982 4.170 0.000 0.000 0.248 5 I C 2.350 178.426 176.117 -0.069 0.000 1.107 5 I CA 1.355 62.642 61.300 -0.022 0.000 1.373 5 I CB -0.258 37.768 38.000 0.044 0.000 1.055 5 I HN 0.069 nan 8.210 nan 0.000 0.418 6 D N 1.052 121.440 120.400 -0.020 0.000 2.087 6 D HA -0.170 4.470 4.640 0.000 0.000 0.192 6 D C 2.243 178.501 176.300 -0.069 0.000 0.993 6 D CA 1.400 55.384 54.000 -0.027 0.000 0.828 6 D CB 0.036 40.844 40.800 0.013 0.000 0.968 6 D HN 0.220 nan 8.370 nan 0.000 0.448 7 K N 0.172 120.545 120.400 -0.044 0.000 2.057 7 K HA -0.045 4.275 4.320 0.000 0.000 0.207 7 K C 2.177 178.505 176.600 -0.454 0.000 1.049 7 K CA 1.108 57.370 56.287 -0.041 0.000 0.931 7 K CB -0.169 32.500 32.500 0.282 0.000 0.714 7 K HN 0.061 nan 8.250 nan 0.000 0.440 8 A N 1.529 123.818 122.820 -0.886 0.000 1.908 8 A HA -0.265 4.055 4.320 0.000 0.000 0.218 8 A C 2.164 179.438 177.584 -0.517 0.000 1.181 8 A CA 1.604 52.880 52.037 -1.268 0.000 0.627 8 A CB -0.546 17.951 19.000 -0.838 0.000 0.818 8 A HN 0.344 nan 8.150 nan 0.000 0.445 9 Q N -0.770 118.850 119.800 -0.300 0.000 2.124 9 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 9 Q C 2.082 178.015 176.000 -0.113 0.000 0.977 9 Q CA 1.764 57.475 55.803 -0.153 0.000 0.850 9 Q CB -0.104 28.568 28.738 -0.109 0.000 0.901 9 Q HN 0.831 nan 8.270 nan 0.000 0.429 10 E N 0.293 120.411 120.200 -0.137 0.000 2.028 10 E HA -0.275 4.075 4.350 0.000 0.000 0.191 10 E C 1.837 178.353 176.600 -0.141 0.000 0.988 10 E CA 1.402 57.737 56.400 -0.108 0.000 0.799 10 E CB -0.063 29.593 29.700 -0.072 0.000 0.755 10 E HN 0.392 nan 8.360 nan 0.000 0.447 11 E N -0.662 119.454 120.200 -0.139 0.000 2.118 11 E HA -0.297 4.053 4.350 0.000 0.000 0.195 11 E C 1.960 178.467 176.600 -0.156 0.000 0.992 11 E CA 1.606 57.939 56.400 -0.112 0.000 0.804 11 E CB -0.218 29.570 29.700 0.145 0.000 0.741 11 E HN 0.381 nan 8.360 nan 0.000 0.458 12 H N 0.244 119.189 119.070 -0.209 0.000 2.389 12 H HA -0.019 4.537 4.556 0.000 0.000 0.299 12 H C 1.721 176.776 175.328 -0.456 0.000 1.081 12 H CA 1.909 57.822 56.048 -0.225 0.000 1.345 12 H CB 0.181 29.848 29.762 -0.159 0.000 1.393 12 H HN 0.273 nan 8.280 nan 0.000 0.520 13 E N 0.041 120.055 120.200 -0.310 0.000 2.118 13 E HA -0.182 4.168 4.350 0.000 0.000 0.195 13 E C 2.006 178.301 176.600 -0.508 0.000 0.992 13 E CA 0.990 57.171 56.400 -0.364 0.000 0.804 13 E CB 0.110 29.719 29.700 -0.151 0.000 0.741 13 E HN 0.405 nan 8.360 nan 0.000 0.458 14 K N -0.179 119.949 120.400 -0.454 0.000 2.029 14 K HA -0.071 4.249 4.320 0.000 0.000 0.205 14 K C 1.629 178.041 176.600 -0.314 0.000 1.042 14 K CA 0.916 56.957 56.287 -0.409 0.000 0.949 14 K CB 0.108 32.252 32.500 -0.594 0.000 0.740 14 K HN 0.094 nan 8.250 nan 0.000 0.442 15 Y N -0.093 120.074 120.300 -0.223 0.000 2.503 15 Y HA 0.118 4.668 4.550 0.000 0.000 0.278 15 Y C 0.026 175.829 175.900 -0.162 0.000 1.111 15 Y CA 0.174 58.198 58.100 -0.126 0.000 1.270 15 Y CB -0.159 38.267 38.460 -0.057 0.000 1.063 15 Y HN 0.190 nan 8.280 nan 0.000 0.548 16 H N -0.245 118.641 119.070 -0.308 0.000 2.756 16 H HA -0.139 4.417 4.556 0.000 0.000 0.315 16 H C 0.057 175.224 175.328 -0.268 0.000 1.210 16 H CA 0.513 56.127 56.048 -0.723 0.000 1.150 16 H CB -1.626 27.942 29.762 -0.324 0.000 1.463 16 H HN 0.155 nan 8.280 nan 0.000 0.427 17 S N 0.691 116.380 115.700 -0.018 0.000 2.572 17 S HA 0.033 4.503 4.470 0.000 0.000 0.279 17 S C 1.088 175.846 174.600 0.264 0.000 1.341 17 S CA -0.449 57.859 58.200 0.180 0.000 1.043 17 S CB 1.091 64.429 63.200 0.229 0.000 0.887 17 S HN 0.466 nan 8.310 nan 0.000 0.516 18 N N 1.861 120.636 118.700 0.127 0.000 2.374 18 N HA -0.030 4.710 4.740 0.000 0.000 0.241 18 N C 1.316 176.874 175.510 0.080 0.000 1.262 18 N CA 0.055 53.134 53.050 0.048 0.000 0.880 18 N CB 0.231 38.650 38.487 -0.113 0.000 1.105 18 N HN 0.847 nan 8.380 nan 0.000 0.438 19 W N 2.756 124.096 121.300 0.066 0.000 2.402 19 W HA -0.057 4.603 4.660 0.000 0.000 0.286 19 W C 1.429 177.969 176.519 0.035 0.000 1.221 19 W CA 0.211 57.578 57.345 0.036 0.000 1.257 19 W CB -0.481 28.989 29.460 0.017 0.000 1.120 19 W HN 0.491 nan 8.180 nan 0.000 0.551 20 R N 2.056 122.021 120.500 -0.891 0.000 2.081 20 R HA -0.107 4.233 4.340 0.000 0.000 0.235 20 R C 2.517 178.646 176.300 -0.285 0.000 1.131 20 R CA 2.775 58.327 56.100 -0.915 0.000 0.960 20 R CB -1.140 28.498 30.300 -1.103 0.000 0.856 20 R HN 0.184 nan 8.270 nan 0.000 0.436 21 A N 0.091 122.803 122.820 -0.180 0.000 1.873 21 A HA -0.118 4.202 4.320 0.000 0.000 0.215 21 A C 2.247 179.898 177.584 0.112 0.000 1.186 21 A CA 1.723 53.739 52.037 -0.034 0.000 0.616 21 A CB -0.439 18.557 19.000 -0.007 0.000 0.823 21 A HN 0.389 nan 8.150 nan 0.000 0.442 22 M N -0.556 119.155 119.600 0.184 0.000 2.229 22 M HA -0.087 4.393 4.480 0.000 0.000 0.264 22 M C 2.496 178.969 176.300 0.288 0.000 1.063 22 M CA 1.200 56.688 55.300 0.313 0.000 1.114 22 M CB -0.407 32.291 32.600 0.162 0.000 1.387 22 M HN 0.483 nan 8.290 nan 0.000 0.420 23 A N -0.420 122.522 122.820 0.202 0.000 1.902 23 A HA -0.168 4.152 4.320 0.000 0.000 0.217 23 A C 2.294 179.947 177.584 0.116 0.000 1.181 23 A CA 2.271 54.410 52.037 0.171 0.000 0.623 23 A CB -0.832 18.325 19.000 0.262 0.000 0.818 23 A HN 0.447 nan 8.150 nan 0.000 0.443 24 S N -0.346 115.397 115.700 0.073 0.000 2.345 24 S HA -0.143 4.327 4.470 0.000 0.000 0.219 24 S C 1.606 176.202 174.600 -0.007 0.000 1.031 24 S CA 1.569 59.779 58.200 0.016 0.000 0.984 24 S CB -0.485 62.695 63.200 -0.033 0.000 0.874 24 S HN 0.528 nan 8.310 nan 0.000 0.451 25 D N 0.133 120.533 120.400 -0.000 0.000 2.219 25 D HA 0.020 4.660 4.640 0.000 0.000 0.205 25 D C 0.636 176.674 176.300 -0.436 0.000 0.970 25 D CA 0.984 54.866 54.000 -0.197 0.000 0.851 25 D CB -0.134 40.553 40.800 -0.188 0.000 0.943 25 D HN 0.502 nan 8.370 nan 0.000 0.488 26 F N -0.218 119.736 119.950 0.007 0.000 2.683 26 F HA 0.238 4.765 4.527 0.000 0.000 0.306 26 F C 0.200 175.993 175.800 -0.012 0.000 1.102 26 F CA -0.546 57.457 58.000 0.005 0.000 1.244 26 F CB -0.084 38.922 39.000 0.009 0.000 1.029 26 F HN -0.269 nan 8.300 nan 0.000 0.545 27 N N 1.924 120.680 118.700 0.094 0.000 2.714 27 N HA -0.196 4.544 4.740 0.000 0.000 0.253 27 N C -0.881 174.616 175.510 -0.022 0.000 1.024 27 N CA 0.659 53.734 53.050 0.041 0.000 0.726 27 N CB -1.454 37.058 38.487 0.042 0.000 0.908 27 N HN 0.333 nan 8.380 nan 0.000 0.542 28 L N 0.350 121.541 121.223 -0.052 0.000 2.334 28 L HA 0.583 4.923 4.340 0.000 0.000 0.273 28 L C -1.767 174.971 176.870 -0.221 0.000 1.013 28 L CA -1.879 52.798 54.840 -0.271 0.000 0.816 28 L CB 1.703 43.645 42.059 -0.196 0.000 1.278 28 L HN -0.135 nan 8.230 nan 0.000 0.431 29 P HA 0.090 nan 4.420 nan 0.000 0.268 29 P C -2.229 175.034 177.300 -0.062 0.000 1.205 29 P CA -1.243 61.770 63.100 -0.146 0.000 0.771 29 P CB 0.316 31.935 31.700 -0.135 0.000 0.858 30 P HA -0.168 nan 4.420 nan 0.000 0.217 30 P C 1.599 178.810 177.300 -0.149 0.000 1.148 30 P CA 0.883 64.006 63.100 0.038 0.000 0.834 30 P CB -0.099 31.648 31.700 0.077 0.000 0.783 31 V N -0.225 119.609 119.914 -0.134 0.000 2.427 31 V HA -0.167 3.953 4.120 0.000 0.000 0.248 31 V C 2.437 178.468 176.094 -0.105 0.000 1.051 31 V CA 1.586 63.798 62.300 -0.146 0.000 1.048 31 V CB -0.754 31.013 31.823 -0.093 0.000 0.666 31 V HN -0.092 nan 8.190 nan 0.000 0.456 32 V N 0.453 120.317 119.914 -0.084 0.000 2.358 32 V HA -0.143 3.977 4.120 0.000 0.000 0.246 32 V C 2.806 178.857 176.094 -0.071 0.000 1.047 32 V CA 1.914 64.172 62.300 -0.070 0.000 1.035 32 V CB -1.160 30.587 31.823 -0.127 0.000 0.658 32 V HN 0.621 nan 8.190 nan 0.000 0.452 33 A N -0.212 122.581 122.820 -0.046 0.000 1.902 33 A HA -0.259 4.061 4.320 0.000 0.000 0.217 33 A C 2.274 179.871 177.584 0.023 0.000 1.181 33 A CA 2.086 54.138 52.037 0.025 0.000 0.623 33 A CB -0.469 18.636 19.000 0.175 0.000 0.818 33 A HN 0.518 nan 8.150 nan 0.000 0.443 34 K N -0.571 119.798 120.400 -0.051 0.000 2.147 34 K HA -0.119 4.201 4.320 0.000 0.000 0.205 34 K C 2.003 178.547 176.600 -0.092 0.000 1.049 34 K CA 1.247 57.460 56.287 -0.123 0.000 0.936 34 K CB -0.035 32.254 32.500 -0.350 0.000 0.722 34 K HN 0.372 nan 8.250 nan 0.000 0.446 35 E N 0.734 120.880 120.200 -0.090 0.000 2.106 35 E HA -0.136 4.214 4.350 0.000 0.000 0.192 35 E C 1.929 178.474 176.600 -0.092 0.000 0.984 35 E CA 0.935 57.289 56.400 -0.076 0.000 0.806 35 E CB -0.042 29.624 29.700 -0.058 0.000 0.750 35 E HN 0.341 nan 8.360 nan 0.000 0.458 36 I N 0.350 120.846 120.570 -0.124 0.000 2.226 36 I HA -0.261 3.909 4.170 0.000 0.000 0.245 36 I C 2.389 178.319 176.117 -0.311 0.000 1.100 36 I CA 0.776 61.950 61.300 -0.210 0.000 1.374 36 I CB -0.279 37.567 38.000 -0.257 0.000 1.057 36 I HN -0.058 nan 8.210 nan 0.000 0.413 37 V N 1.010 120.769 119.914 -0.258 0.000 2.427 37 V HA -0.260 3.860 4.120 0.000 0.000 0.248 37 V C 2.670 178.736 176.094 -0.047 0.000 1.051 37 V CA 1.894 64.090 62.300 -0.174 0.000 1.048 37 V CB -0.939 30.905 31.823 0.035 0.000 0.666 37 V HN 0.496 nan 8.190 nan 0.000 0.456 38 A N -0.655 122.137 122.820 -0.047 0.000 1.969 38 A HA -0.157 4.163 4.320 0.000 0.000 0.218 38 A C 2.463 180.037 177.584 -0.016 0.000 1.169 38 A CA 1.984 54.009 52.037 -0.021 0.000 0.635 38 A CB -0.478 18.502 19.000 -0.033 0.000 0.810 38 A HN 0.498 nan 8.150 nan 0.000 0.445 39 S N -1.311 114.367 115.700 -0.037 0.000 2.387 39 S HA -0.082 4.388 4.470 0.000 0.000 0.226 39 S C 1.091 175.698 174.600 0.013 0.000 1.026 39 S CA 0.533 58.721 58.200 -0.020 0.000 0.972 39 S CB -0.683 62.494 63.200 -0.038 0.000 0.814 39 S HN 0.666 nan 8.310 nan 0.000 0.477 40 C N 3.678 122.996 119.300 0.029 0.000 2.633 40 C HA 0.070 4.530 4.460 0.000 0.000 0.415 40 C C 1.072 176.129 174.990 0.111 0.000 1.393 40 C CA -0.536 58.560 59.018 0.129 0.000 1.700 40 C CB -0.736 27.190 27.740 0.311 0.000 2.541 40 C HN 0.413 nan 8.230 nan 0.000 0.603 41 D N 3.114 123.571 120.400 0.095 0.000 2.328 41 D HA 0.015 4.655 4.640 0.000 0.000 0.226 41 D C 1.261 177.590 176.300 0.050 0.000 1.066 41 D CA 0.662 54.698 54.000 0.060 0.000 0.861 41 D CB 0.246 41.071 40.800 0.042 0.000 0.912 41 D HN 0.708 nan 8.370 nan 0.000 0.521 42 K N -0.562 119.879 120.400 0.069 0.000 2.374 42 K HA 0.169 4.489 4.320 0.000 0.000 0.202 42 K C 0.390 176.988 176.600 -0.002 0.000 1.040 42 K CA -0.006 56.274 56.287 -0.013 0.000 1.085 42 K CB 1.137 33.553 32.500 -0.140 0.000 0.873 42 K HN 0.028 nan 8.250 nan 0.000 0.539 43 C N 0.338 119.689 119.300 0.086 0.000 3.205 43 C HA 0.477 4.937 4.460 0.000 0.000 0.372 43 C C -1.407 173.632 174.990 0.082 0.000 1.892 43 C CA -0.783 58.297 59.018 0.104 0.000 1.516 43 C CB 1.672 29.543 27.740 0.219 0.000 2.371 43 C HN 0.429 nan 8.230 nan 0.000 0.468 44 Q N 0.063 119.917 119.800 0.088 0.000 2.541 44 Q HA 0.516 4.856 4.340 0.000 0.000 0.259 44 Q C -1.925 174.125 176.000 0.083 0.000 0.974 44 Q CA -0.588 55.255 55.803 0.067 0.000 0.955 44 Q CB 0.286 29.051 28.738 0.044 0.000 1.517 44 Q HN 0.590 nan 8.270 nan 0.000 0.412 45 L N 2.168 123.435 121.223 0.073 0.000 2.456 45 L HA 0.460 4.800 4.340 0.000 0.000 0.272 45 L C 0.225 177.148 176.870 0.088 0.000 1.189 45 L CA 0.343 55.240 54.840 0.095 0.000 0.846 45 L CB 0.383 42.468 42.059 0.044 0.000 1.111 45 L HN 0.656 nan 8.230 nan 0.000 0.475 57 S N 4.680 120.320 115.700 -0.099 0.000 2.549 57 S HA 0.326 4.796 4.470 0.000 0.000 0.283 57 S C -0.752 173.781 174.600 -0.111 0.000 1.320 57 S CA -0.258 57.901 58.200 -0.068 0.000 1.058 57 S CB 1.019 64.203 63.200 -0.025 0.000 0.882 57 S HN 0.732 nan 8.310 nan 0.000 0.498 58 P HA 0.052 nan 4.420 nan 0.000 0.231 58 P C 0.876 178.235 177.300 0.099 0.000 1.158 58 P CA 0.777 63.874 63.100 -0.005 0.000 0.763 58 P CB -0.284 31.454 31.700 0.064 0.000 0.805 59 G N -0.843 108.004 108.800 0.078 0.000 3.126 59 G HA2 0.201 4.162 3.960 0.000 0.000 0.224 59 G HA3 0.201 4.162 3.960 0.000 0.000 0.224 59 G C 0.237 175.287 174.900 0.250 0.000 1.142 59 G CA -0.041 45.191 45.100 0.219 0.000 0.759 59 G HN 0.095 nan 8.290 nan 0.000 0.550 60 I N 0.961 121.541 120.570 0.017 0.000 2.342 60 I HA 0.497 4.667 4.170 0.000 0.000 0.291 60 I C -0.884 175.174 176.117 -0.099 0.000 1.010 60 I CA -1.628 59.696 61.300 0.040 0.000 1.308 60 I CB 0.732 38.687 38.000 -0.076 0.000 1.400 60 I HN 0.044 nan 8.210 nan 0.000 0.488 61 W N 4.843 126.169 121.300 0.044 0.000 2.864 61 W HA 0.657 5.317 4.660 0.000 0.000 0.343 61 W C -0.520 176.031 176.519 0.055 0.000 1.109 61 W CA -0.548 56.828 57.345 0.052 0.000 1.192 61 W CB 1.088 30.618 29.460 0.117 0.000 1.426 61 W HN 0.279 nan 8.180 nan 0.000 0.529 62 Q N 1.882 121.838 119.800 0.259 0.000 2.340 62 Q HA 0.620 4.960 4.340 0.000 0.000 0.268 62 Q C -1.353 174.731 176.000 0.140 0.000 1.031 62 Q CA -1.149 54.737 55.803 0.137 0.000 0.804 62 Q CB 2.503 31.261 28.738 0.034 0.000 1.286 62 Q HN 0.198 nan 8.270 nan 0.000 0.448 63 L N 1.647 122.875 121.223 0.008 0.000 2.341 63 L HA 0.612 4.952 4.340 0.000 0.000 0.267 63 L C -0.810 175.983 176.870 -0.128 0.000 1.009 63 L CA -0.206 54.620 54.840 -0.024 0.000 0.819 63 L CB 2.092 44.118 42.059 -0.055 0.000 1.323 63 L HN 0.689 nan 8.230 nan 0.000 0.425 64 D N -0.244 120.210 120.400 0.090 0.000 2.683 64 D HA 0.414 5.054 4.640 0.000 0.000 0.246 64 D C -1.782 174.616 176.300 0.164 0.000 1.238 64 D CA -0.312 53.802 54.000 0.190 0.000 0.759 64 D CB 1.416 42.261 40.800 0.075 0.000 1.349 64 D HN 0.514 nan 8.370 nan 0.000 0.426 65 C N 1.591 120.974 119.300 0.138 0.000 2.329 65 C HA 0.861 5.321 4.460 0.000 0.000 0.329 65 C C 0.046 174.936 174.990 -0.168 0.000 1.275 65 C CA -0.282 58.687 59.018 -0.081 0.000 1.726 65 C CB 0.746 28.403 27.740 -0.138 0.000 2.291 65 C HN 0.525 nan 8.230 nan 0.000 0.514 66 T N 1.609 115.980 114.554 -0.305 0.000 2.916 66 T HA 0.636 4.986 4.350 0.000 0.000 0.292 66 T C -1.360 173.031 174.700 -0.514 0.000 1.064 66 T CA -0.377 61.576 62.100 -0.245 0.000 1.011 66 T CB 0.757 69.580 68.868 -0.075 0.000 1.152 66 T HN 0.796 nan 8.240 nan 0.000 0.510 67 H N 1.110 120.180 119.070 -0.000 0.000 2.637 67 H HA 0.812 5.368 4.556 0.000 0.000 0.363 67 H C -0.754 174.575 175.328 0.002 0.000 1.131 67 H CA -0.730 55.317 56.048 -0.001 0.000 1.183 67 H CB 1.486 31.247 29.762 -0.003 0.000 1.637 67 H HN 0.385 nan 8.280 nan 0.000 0.531 68 L N 1.193 122.477 121.223 0.102 0.000 2.549 68 L HA 0.215 4.555 4.340 0.000 0.000 0.259 68 L C -0.337 176.567 176.870 0.056 0.000 0.934 68 L CA -0.609 54.269 54.840 0.063 0.000 0.865 68 L CB 2.077 44.157 42.059 0.036 0.000 1.352 68 L HN 0.888 nan 8.230 nan 0.000 0.410 69 E N 2.258 122.486 120.200 0.046 0.000 2.403 69 E HA -0.278 4.072 4.350 0.000 0.000 0.241 69 E C 0.888 177.513 176.600 0.042 0.000 1.201 69 E CA 0.791 57.214 56.400 0.038 0.000 0.721 69 E CB -0.959 28.762 29.700 0.035 0.000 1.245 69 E HN 1.090 nan 8.360 nan 0.000 0.392 70 G N -0.165 108.666 108.800 0.050 0.000 2.153 70 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 70 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 70 G C 0.100 175.034 174.900 0.057 0.000 0.994 70 G CA 1.017 46.146 45.100 0.049 0.000 0.698 70 G HN 0.292 nan 8.290 nan 0.000 0.521 71 K N -1.074 119.365 120.400 0.064 0.000 2.350 71 K HA 0.717 5.037 4.320 0.000 0.000 0.241 71 K C -0.357 176.264 176.600 0.036 0.000 0.994 71 K CA -0.977 55.337 56.287 0.046 0.000 0.839 71 K CB 2.680 35.198 32.500 0.030 0.000 1.244 71 K HN 0.027 nan 8.250 nan 0.000 0.443 72 V N 2.614 122.520 119.914 -0.013 0.000 2.435 72 V HA 0.437 4.557 4.120 0.000 0.000 0.290 72 V C -0.396 175.617 176.094 -0.135 0.000 1.030 72 V CA -0.723 61.509 62.300 -0.114 0.000 0.881 72 V CB 1.120 32.891 31.823 -0.086 0.000 0.983 72 V HN 0.555 nan 8.190 nan 0.000 0.445 73 I N 5.538 125.985 120.570 -0.204 0.000 2.410 73 I HA 0.354 4.524 4.170 0.000 0.000 0.286 73 I C -0.775 175.224 176.117 -0.195 0.000 1.009 73 I CA -0.676 60.534 61.300 -0.149 0.000 1.111 73 I CB 1.784 39.726 38.000 -0.097 0.000 1.262 73 I HN 0.388 nan 8.210 nan 0.000 0.443 74 L N 8.882 129.959 121.223 -0.244 0.000 2.281 74 L HA 0.522 4.862 4.340 0.000 0.000 0.285 74 L C -0.506 176.158 176.870 -0.342 0.000 1.074 74 L CA -0.034 54.575 54.840 -0.384 0.000 0.817 74 L CB 1.180 42.808 42.059 -0.719 0.000 1.168 74 L HN 0.309 nan 8.230 nan 0.000 0.434 75 V N 4.646 124.461 119.914 -0.166 0.000 2.604 75 V HA 0.872 4.992 4.120 0.000 0.000 0.305 75 V C -0.033 176.136 176.094 0.125 0.000 1.043 75 V CA -0.573 61.727 62.300 -0.001 0.000 0.888 75 V CB 1.359 33.182 31.823 0.000 0.000 0.995 75 V HN 0.949 nan 8.190 nan 0.000 0.429 76 A N 4.029 127.032 122.820 0.306 0.000 2.343 76 A HA 0.889 5.209 4.320 0.000 0.000 0.316 76 A C -0.975 176.858 177.584 0.414 0.000 1.104 76 A CA -0.561 51.738 52.037 0.436 0.000 0.768 76 A CB 1.656 21.028 19.000 0.620 0.000 1.213 76 A HN 0.712 nan 8.150 nan 0.000 0.456 77 V N 3.295 123.419 119.914 0.352 0.000 2.448 77 V HA 0.282 4.402 4.120 0.000 0.000 0.295 77 V C 0.059 176.134 176.094 -0.032 0.000 1.025 77 V CA -0.583 61.811 62.300 0.156 0.000 0.859 77 V CB 1.581 33.421 31.823 0.028 0.000 0.988 77 V HN 0.954 nan 8.190 nan 0.000 0.431 78 H N 4.310 123.080 119.070 -0.501 0.000 3.067 78 H HA 0.191 4.747 4.556 0.000 0.000 0.265 78 H C 0.870 175.867 175.328 -0.552 0.000 1.234 78 H CA -0.230 55.126 56.048 -1.154 0.000 1.452 78 H CB 1.444 30.389 29.762 -1.361 0.000 1.527 78 H HN 0.554 nan 8.280 nan 0.000 0.486 79 V N 5.028 124.545 119.914 -0.661 0.000 2.277 79 V HA -0.371 3.749 4.120 0.000 0.000 0.253 79 V C 2.621 178.473 176.094 -0.403 0.000 1.067 79 V CA 2.293 64.335 62.300 -0.430 0.000 1.047 79 V CB -1.023 30.582 31.823 -0.364 0.000 0.649 79 V HN 0.836 nan 8.190 nan 0.000 0.447 80 A N 0.056 122.515 122.820 -0.601 0.000 2.014 80 A HA -0.126 4.194 4.320 0.000 0.000 0.218 80 A C 2.430 179.915 177.584 -0.165 0.000 1.163 80 A CA 2.068 53.896 52.037 -0.348 0.000 0.652 80 A CB -0.390 18.406 19.000 -0.339 0.000 0.808 80 A HN 0.715 nan 8.150 nan 0.000 0.449 81 S N -3.211 112.442 115.700 -0.078 0.000 2.499 81 S HA 0.419 4.889 4.470 0.000 0.000 0.225 81 S C 1.495 176.116 174.600 0.034 0.000 1.050 81 S CA 1.185 59.414 58.200 0.047 0.000 0.928 81 S CB 0.109 63.385 63.200 0.127 0.000 0.803 81 S HN 1.826 nan 8.310 nan 0.000 0.506 82 G N 0.362 109.176 108.800 0.023 0.000 2.176 82 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 82 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 82 G C -0.110 174.893 174.900 0.171 0.000 0.986 82 G CA 0.062 45.211 45.100 0.082 0.000 0.643 82 G HN 0.751 nan 8.290 nan 0.000 0.522 83 Y N 1.589 121.876 120.300 -0.023 0.000 2.526 83 Y HA 0.558 5.108 4.550 0.000 0.000 0.330 83 Y C 0.636 176.581 175.900 0.075 0.000 1.156 83 Y CA -0.017 58.066 58.100 -0.028 0.000 1.419 83 Y CB 0.221 38.525 38.460 -0.260 0.000 1.250 83 Y HN 0.236 nan 8.280 nan 0.000 0.540 84 I N 5.446 125.696 120.570 -0.532 0.000 2.750 84 I HA 0.403 4.573 4.170 0.000 0.000 0.308 84 I C -0.823 175.048 176.117 -0.411 0.000 1.016 84 I CA -0.995 60.130 61.300 -0.291 0.000 1.098 84 I CB 2.135 40.058 38.000 -0.128 0.000 1.279 84 I HN 0.620 nan 8.210 nan 0.000 0.454 85 E N 2.871 123.080 120.200 0.015 0.000 2.291 85 E HA 0.732 5.082 4.350 0.000 0.000 0.276 85 E C -1.791 174.985 176.600 0.293 0.000 0.896 85 E CA -0.515 55.984 56.400 0.165 0.000 0.774 85 E CB 2.216 32.101 29.700 0.308 0.000 1.227 85 E HN 0.704 nan 8.360 nan 0.000 0.413 86 A N 3.644 126.619 122.820 0.259 0.000 2.566 86 A HA 0.824 5.144 4.320 0.000 0.000 0.292 86 A C -1.296 176.438 177.584 0.250 0.000 1.112 86 A CA -0.590 51.587 52.037 0.233 0.000 0.707 86 A CB 2.082 21.138 19.000 0.093 0.000 1.302 86 A HN 0.593 nan 8.150 nan 0.000 0.409 87 E N -0.046 120.248 120.200 0.158 0.000 2.363 87 E HA 0.487 4.837 4.350 0.000 0.000 0.281 87 E C -1.898 174.723 176.600 0.036 0.000 0.953 87 E CA -0.513 55.976 56.400 0.148 0.000 0.778 87 E CB 2.102 31.989 29.700 0.312 0.000 1.220 87 E HN 0.525 nan 8.360 nan 0.000 0.431 88 V N 5.471 125.412 119.914 0.044 0.000 2.455 88 V HA 0.306 4.426 4.120 0.000 0.000 0.273 88 V C 0.332 176.437 176.094 0.018 0.000 1.045 88 V CA -0.032 62.275 62.300 0.012 0.000 0.976 88 V CB 0.057 31.895 31.823 0.024 0.000 0.993 88 V HN 0.514 nan 8.190 nan 0.000 0.475 89 I N 3.273 123.835 120.570 -0.013 0.000 2.648 89 I HA 0.544 4.714 4.170 0.000 0.000 0.304 89 I C -1.878 174.235 176.117 -0.007 0.000 1.009 89 I CA -2.473 58.828 61.300 0.002 0.000 1.114 89 I CB 1.695 39.684 38.000 -0.019 0.000 1.293 89 I HN 0.294 nan 8.210 nan 0.000 0.449 90 P HA -0.079 nan 4.420 nan 0.000 0.216 90 P C 0.050 177.344 177.300 -0.010 0.000 1.153 90 P CA 1.551 64.648 63.100 -0.006 0.000 0.858 90 P CB 0.150 31.845 31.700 -0.009 0.000 0.789 91 A N -1.645 121.165 122.820 -0.018 0.000 2.612 91 A HA 0.365 4.685 4.320 0.000 0.000 0.293 91 A C -1.055 176.503 177.584 -0.044 0.000 1.075 91 A CA -0.566 51.458 52.037 -0.021 0.000 0.680 91 A CB 0.528 19.517 19.000 -0.018 0.000 1.279 91 A HN -0.070 nan 8.150 nan 0.000 0.411 92 E N 1.321 121.494 120.200 -0.045 0.000 1.842 92 E HA 0.344 4.694 4.350 0.000 0.000 0.278 92 E C 0.157 176.694 176.600 -0.104 0.000 1.171 92 E CA 0.423 56.770 56.400 -0.089 0.000 1.127 92 E CB -0.210 29.462 29.700 -0.047 0.000 1.100 92 E HN 0.696 nan 8.360 nan 0.000 0.456 93 T N -1.417 113.076 114.554 -0.102 0.000 2.916 93 T HA 0.478 4.828 4.350 0.000 0.000 0.292 93 T C 1.213 175.857 174.700 -0.094 0.000 1.055 93 T CA -0.448 61.600 62.100 -0.086 0.000 1.009 93 T CB 1.656 70.495 68.868 -0.050 0.000 1.118 93 T HN 0.121 nan 8.240 nan 0.000 0.497 94 G N 0.044 108.802 108.800 -0.070 0.000 2.422 94 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 94 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 94 G C 1.240 176.140 174.900 0.000 0.000 1.146 94 G CA 0.682 45.757 45.100 -0.042 0.000 0.769 94 G HN 0.816 nan 8.290 nan 0.000 0.547 95 Q N -0.003 119.795 119.800 -0.003 0.000 2.061 95 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 95 Q C 2.473 178.508 176.000 0.058 0.000 0.984 95 Q CA 1.210 57.021 55.803 0.014 0.000 0.846 95 Q CB -0.200 28.527 28.738 -0.018 0.000 0.902 95 Q HN 0.371 nan 8.270 nan 0.000 0.421 96 E N 0.311 120.536 120.200 0.041 0.000 2.077 96 E HA -0.117 4.233 4.350 0.000 0.000 0.193 96 E C 2.132 178.819 176.600 0.145 0.000 0.989 96 E CA 1.400 57.858 56.400 0.097 0.000 0.800 96 E CB -0.343 29.376 29.700 0.031 0.000 0.746 96 E HN 0.357 nan 8.360 nan 0.000 0.452 97 T N 1.461 116.050 114.554 0.059 0.000 2.708 97 T HA -0.121 4.229 4.350 0.000 0.000 0.266 97 T C 1.991 176.818 174.700 0.211 0.000 1.037 97 T CA 1.615 63.772 62.100 0.094 0.000 1.146 97 T CB -0.292 68.558 68.868 -0.030 0.000 0.865 97 T HN 0.281 nan 8.240 nan 0.000 0.435 98 A N 0.824 123.740 122.820 0.159 0.000 1.883 98 A HA -0.150 4.170 4.320 0.000 0.000 0.217 98 A C 2.134 179.824 177.584 0.178 0.000 1.186 98 A CA 1.793 53.922 52.037 0.154 0.000 0.624 98 A CB -1.158 17.905 19.000 0.106 0.000 0.822 98 A HN 0.547 nan 8.150 nan 0.000 0.444 99 Y N -0.700 119.634 120.300 0.058 0.000 2.128 99 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 99 Y C 2.034 177.977 175.900 0.070 0.000 1.154 99 Y CA 1.667 59.786 58.100 0.032 0.000 1.149 99 Y CB -0.821 37.655 38.460 0.028 0.000 0.976 99 Y HN 0.359 nan 8.280 nan 0.000 0.505 100 F N -0.101 119.822 119.950 -0.044 0.000 2.095 100 F HA -0.263 4.264 4.527 0.000 0.000 0.298 100 F C 2.177 177.918 175.800 -0.099 0.000 1.104 100 F CA 1.826 59.763 58.000 -0.104 0.000 1.232 100 F CB -0.652 38.355 39.000 0.012 0.000 0.987 100 F HN 0.076 nan 8.300 nan 0.000 0.475 101 L N -0.314 120.997 121.223 0.147 0.000 2.046 101 L HA -0.250 4.090 4.340 0.000 0.000 0.208 101 L C 2.554 179.363 176.870 -0.102 0.000 1.077 101 L CA 1.162 56.026 54.840 0.041 0.000 0.747 101 L CB -0.588 41.559 42.059 0.147 0.000 0.896 101 L HN 0.288 nan 8.230 nan 0.000 0.432 102 L N -0.432 120.735 121.223 -0.094 0.000 2.046 102 L HA -0.274 4.066 4.340 0.000 0.000 0.208 102 L C 2.668 179.410 176.870 -0.213 0.000 1.077 102 L CA 1.526 56.294 54.840 -0.121 0.000 0.747 102 L CB -0.223 41.758 42.059 -0.130 0.000 0.896 102 L HN 0.261 nan 8.230 nan 0.000 0.432 103 K N -0.610 119.574 120.400 -0.359 0.000 2.057 103 K HA -0.221 4.099 4.320 0.000 0.000 0.206 103 K C 1.956 178.353 176.600 -0.338 0.000 1.050 103 K CA 1.154 57.213 56.287 -0.381 0.000 0.935 103 K CB -0.290 31.908 32.500 -0.503 0.000 0.715 103 K HN 0.120 nan 8.250 nan 0.000 0.439 104 L N 1.413 122.384 121.223 -0.420 0.000 1.989 104 L HA -0.188 4.152 4.340 0.000 0.000 0.211 104 L C 2.276 178.996 176.870 -0.250 0.000 1.071 104 L CA 1.971 56.589 54.840 -0.372 0.000 0.749 104 L CB -0.707 41.054 42.059 -0.498 0.000 0.890 104 L HN 0.145 nan 8.230 nan 0.000 0.431 105 A N -0.734 121.966 122.820 -0.201 0.000 1.940 105 A HA -0.103 4.217 4.320 0.000 0.000 0.219 105 A C 2.238 179.783 177.584 -0.065 0.000 1.176 105 A CA 1.551 53.528 52.037 -0.101 0.000 0.631 105 A CB -1.510 17.479 19.000 -0.019 0.000 0.814 105 A HN 0.558 nan 8.150 nan 0.000 0.446 106 G N -1.468 107.279 108.800 -0.089 0.000 2.650 106 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 106 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 106 G C 1.568 176.368 174.900 -0.166 0.000 1.136 106 G CA 0.756 45.808 45.100 -0.079 0.000 0.789 106 G HN 0.548 nan 8.290 nan 0.000 0.536 107 R N -1.512 118.837 120.500 -0.251 0.000 2.103 107 R HA 0.202 4.542 4.340 0.000 0.000 0.212 107 R C -0.053 175.861 176.300 -0.643 0.000 1.107 107 R CA 0.108 55.914 56.100 -0.491 0.000 1.025 107 R CB 0.248 30.224 30.300 -0.539 0.000 0.929 107 R HN 0.348 nan 8.270 nan 0.000 0.456 108 W N 0.290 121.525 121.300 -0.110 0.000 2.902 108 W HA 0.413 5.073 4.660 0.000 0.000 0.346 108 W C -2.171 174.346 176.519 -0.003 0.000 1.139 108 W CA -2.358 54.968 57.345 -0.032 0.000 1.139 108 W CB 0.987 30.497 29.460 0.084 0.000 1.439 108 W HN -0.116 nan 8.180 nan 0.000 0.558 109 P HA 0.076 nan 4.420 nan 0.000 0.244 109 P C -0.455 177.024 177.300 0.299 0.000 1.769 109 P CA 0.216 63.462 63.100 0.243 0.000 1.102 109 P CB -0.111 31.716 31.700 0.211 0.000 1.937 110 V N 4.914 124.939 119.914 0.185 0.000 2.415 110 V HA 0.055 4.175 4.120 0.000 0.000 0.267 110 V C 1.421 177.607 176.094 0.153 0.000 1.042 110 V CA 0.438 62.821 62.300 0.139 0.000 1.000 110 V CB 0.739 32.459 31.823 -0.172 0.000 1.015 110 V HN 0.277 nan 8.190 nan 0.000 0.478 111 K N 2.269 122.802 120.400 0.221 0.000 2.329 111 K HA 0.243 4.563 4.320 0.000 0.000 0.198 111 K C 0.585 177.269 176.600 0.140 0.000 1.085 111 K CA 0.546 56.922 56.287 0.148 0.000 0.961 111 K CB 0.679 33.258 32.500 0.132 0.000 0.971 111 K HN 0.627 nan 8.250 nan 0.000 0.502 112 T N 0.812 115.485 114.554 0.199 0.000 2.912 112 T HA 0.509 4.859 4.350 0.000 0.000 0.299 112 T C -1.018 173.828 174.700 0.243 0.000 1.052 112 T CA -0.587 61.617 62.100 0.173 0.000 0.996 112 T CB 2.731 71.706 68.868 0.177 0.000 1.070 112 T HN -0.307 nan 8.240 nan 0.000 0.465 113 V N 2.875 122.877 119.914 0.147 0.000 2.588 113 V HA 0.458 4.578 4.120 0.000 0.000 0.304 113 V C -1.167 174.946 176.094 0.032 0.000 1.042 113 V CA -0.835 61.563 62.300 0.163 0.000 0.877 113 V CB 1.766 33.648 31.823 0.097 0.000 0.996 113 V HN 0.884 nan 8.190 nan 0.000 0.425 114 H N 2.013 121.080 119.070 -0.005 0.000 2.481 114 H HA 0.740 5.296 4.556 0.000 0.000 0.333 114 H C 0.243 175.465 175.328 -0.177 0.000 1.066 114 H CA -0.152 55.857 56.048 -0.065 0.000 1.209 114 H CB 1.795 31.534 29.762 -0.039 0.000 1.445 114 H HN 0.841 nan 8.280 nan 0.000 0.488 115 T N -1.407 113.041 114.554 -0.178 0.000 2.838 115 T HA 0.159 4.509 4.350 0.000 0.000 0.292 115 T C 0.443 175.040 174.700 -0.171 0.000 1.113 115 T CA -0.929 60.921 62.100 -0.417 0.000 1.008 115 T CB 1.533 69.773 68.868 -1.047 0.000 1.259 115 T HN 0.524 nan 8.240 nan 0.000 0.520 116 D N 0.233 120.575 120.400 -0.096 0.000 2.328 116 D HA -0.003 4.637 4.640 0.000 0.000 0.226 116 D C 1.012 177.384 176.300 0.120 0.000 1.066 116 D CA 0.587 54.622 54.000 0.059 0.000 0.861 116 D CB -0.556 40.310 40.800 0.111 0.000 0.912 116 D HN 0.836 nan 8.370 nan 0.000 0.521 117 N N -0.854 117.939 118.700 0.155 0.000 2.948 117 N HA -0.160 4.580 4.740 0.000 0.000 0.239 117 N C 0.493 176.116 175.510 0.188 0.000 0.954 117 N CA 1.104 54.248 53.050 0.157 0.000 0.941 117 N CB -2.265 36.275 38.487 0.088 0.000 1.101 117 N HN 0.308 nan 8.380 nan 0.000 0.579 118 G N 0.439 109.402 108.800 0.273 0.000 2.562 118 G HA2 0.252 4.213 3.960 0.000 0.000 0.233 118 G HA3 0.252 4.213 3.960 0.000 0.000 0.233 118 G C 1.285 176.230 174.900 0.074 0.000 1.266 118 G CA 0.731 45.920 45.100 0.148 0.000 0.852 118 G HN 0.960 nan 8.290 nan 0.000 0.581 119 S N 0.839 116.548 115.700 0.014 0.000 2.420 119 S HA -0.240 4.230 4.470 0.000 0.000 0.237 119 S C 1.997 176.572 174.600 -0.042 0.000 1.023 119 S CA 1.592 59.791 58.200 -0.002 0.000 0.991 119 S CB -0.376 62.817 63.200 -0.012 0.000 0.792 119 S HN 0.829 nan 8.310 nan 0.000 0.488 120 N N 1.549 120.161 118.700 -0.146 0.000 2.216 120 N HA -0.078 4.662 4.740 0.000 0.000 0.183 120 N C 1.419 176.800 175.510 -0.216 0.000 1.017 120 N CA 1.116 54.018 53.050 -0.247 0.000 0.861 120 N CB -0.981 37.248 38.487 -0.430 0.000 0.986 120 N HN 0.599 nan 8.380 nan 0.000 0.428 121 F N 0.815 120.780 119.950 0.024 0.000 2.615 121 F HA 0.142 4.669 4.527 0.000 0.000 0.297 121 F C 1.929 177.746 175.800 0.028 0.000 1.124 121 F CA 0.531 58.550 58.000 0.030 0.000 1.451 121 F CB 0.192 39.211 39.000 0.031 0.000 1.103 121 F HN 0.022 nan 8.300 nan 0.000 0.569 122 T N -0.909 113.747 114.554 0.171 0.000 3.057 122 T HA -0.009 4.341 4.350 0.000 0.000 0.254 122 T C 1.023 175.766 174.700 0.072 0.000 1.094 122 T CA 0.301 62.467 62.100 0.110 0.000 1.088 122 T CB -0.248 68.670 68.868 0.084 0.000 0.934 122 T HN 0.186 nan 8.240 nan 0.000 0.497 123 S N 2.068 117.800 115.700 0.054 0.000 2.559 123 S HA -0.021 4.449 4.470 0.000 0.000 0.282 123 S C 1.800 176.428 174.600 0.045 0.000 1.336 123 S CA 0.260 58.481 58.200 0.034 0.000 1.037 123 S CB 0.766 63.974 63.200 0.013 0.000 0.853 123 S HN 0.484 nan 8.310 nan 0.000 0.523 124 T N -1.087 113.488 114.554 0.035 0.000 2.915 124 T HA -0.144 4.206 4.350 0.000 0.000 0.269 124 T C 1.896 176.622 174.700 0.044 0.000 1.071 124 T CA 1.451 63.574 62.100 0.039 0.000 1.132 124 T CB -1.559 67.327 68.868 0.030 0.000 0.878 124 T HN 0.906 nan 8.240 nan 0.000 0.479 125 T N 0.333 114.909 114.554 0.037 0.000 2.777 125 T HA -0.020 4.330 4.350 0.000 0.000 0.266 125 T C 1.990 176.725 174.700 0.060 0.000 1.040 125 T CA 1.038 63.161 62.100 0.039 0.000 1.141 125 T CB -1.021 67.862 68.868 0.024 0.000 0.868 125 T HN 0.249 nan 8.240 nan 0.000 0.444 126 V N 2.100 122.057 119.914 0.071 0.000 2.427 126 V HA -0.069 4.051 4.120 0.000 0.000 0.248 126 V C 2.773 178.930 176.094 0.105 0.000 1.051 126 V CA 1.976 64.338 62.300 0.104 0.000 1.048 126 V CB -0.625 31.279 31.823 0.135 0.000 0.666 126 V HN 0.502 nan 8.190 nan 0.000 0.456 127 K N 1.632 122.086 120.400 0.089 0.000 2.063 127 K HA -0.130 4.190 4.320 0.000 0.000 0.208 127 K C 1.957 178.611 176.600 0.090 0.000 1.048 127 K CA 2.050 58.386 56.287 0.082 0.000 0.928 127 K CB -0.673 31.866 32.500 0.065 0.000 0.713 127 K HN 0.360 nan 8.250 nan 0.000 0.442 128 A N 0.480 123.352 122.820 0.087 0.000 1.930 128 A HA 0.066 4.386 4.320 0.000 0.000 0.217 128 A C 2.389 180.060 177.584 0.145 0.000 1.175 128 A CA 1.736 53.835 52.037 0.104 0.000 0.627 128 A CB -0.993 18.055 19.000 0.079 0.000 0.815 128 A HN 0.461 nan 8.150 nan 0.000 0.443 129 A N -0.784 122.110 122.820 0.123 0.000 1.858 129 A HA -0.182 4.138 4.320 0.000 0.000 0.216 129 A C 2.306 180.007 177.584 0.196 0.000 1.190 129 A CA 1.696 53.817 52.037 0.140 0.000 0.617 129 A CB -1.335 17.726 19.000 0.102 0.000 0.827 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 C N -0.338 119.052 119.300 0.150 0.000 2.425 130 C HA -0.094 4.366 4.460 0.000 0.000 0.277 130 C C 2.367 177.435 174.990 0.129 0.000 1.280 130 C CA 1.055 60.151 59.018 0.131 0.000 1.744 130 C CB -1.208 26.591 27.740 0.100 0.000 1.989 130 C HN 0.590 nan 8.230 nan 0.000 0.491 131 D N -0.834 119.645 120.400 0.131 0.000 2.117 131 D HA -0.150 4.490 4.640 0.000 0.000 0.197 131 D C 1.687 178.054 176.300 0.111 0.000 0.987 131 D CA 1.091 55.151 54.000 0.101 0.000 0.829 131 D CB -0.431 40.426 40.800 0.095 0.000 0.961 131 D HN 0.749 nan 8.370 nan 0.000 0.460 132 W N 1.750 123.060 121.300 0.017 0.000 2.354 132 W HA -0.117 4.543 4.660 -0.000 0.000 0.315 132 W C 2.090 178.614 176.519 0.008 0.000 1.206 132 W CA 2.249 59.601 57.345 0.013 0.000 1.290 132 W CB -0.173 29.296 29.460 0.015 0.000 1.152 132 W HN -0.067 nan 8.180 nan 0.000 0.489 133 A N 0.144 123.192 122.820 0.380 0.000 2.259 133 A HA 0.344 4.664 4.320 0.000 0.000 0.208 133 A C 1.367 178.971 177.584 0.034 0.000 1.201 133 A CA 0.775 52.944 52.037 0.221 0.000 0.824 133 A CB -1.426 17.770 19.000 0.326 0.000 0.838 133 A HN 0.888 nan 8.150 nan 0.000 0.485 134 G N -0.209 108.589 108.800 -0.002 0.000 2.359 134 G HA2 -0.222 3.738 3.960 0.000 0.000 0.298 134 G HA3 -0.222 3.738 3.960 0.000 0.000 0.298 134 G C -0.201 174.715 174.900 0.026 0.000 1.030 134 G CA 0.568 45.661 45.100 -0.012 0.000 1.149 134 G HN 0.526 nan 8.290 nan 0.000 0.512 135 I N -0.256 120.344 120.570 0.050 0.000 2.465 135 I HA 0.392 4.562 4.170 0.000 0.000 0.291 135 I C 0.362 176.509 176.117 0.050 0.000 1.014 135 I CA -1.007 60.328 61.300 0.058 0.000 1.093 135 I CB 1.982 40.023 38.000 0.069 0.000 1.267 135 I HN 0.233 nan 8.210 nan 0.000 0.431 136 K N 6.438 126.864 120.400 0.044 0.000 2.172 136 K HA 0.410 4.730 4.320 0.000 0.000 0.276 136 K C -0.799 175.801 176.600 0.000 0.000 1.013 136 K CA -0.439 55.861 56.287 0.022 0.000 0.913 136 K CB 1.110 33.621 32.500 0.018 0.000 1.055 136 K HN 0.539 nan 8.250 nan 0.000 0.461 137 Q N 2.534 122.322 119.800 -0.019 0.000 2.245 137 Q HA 0.308 4.648 4.340 0.000 0.000 0.256 137 Q C -0.948 174.978 176.000 -0.125 0.000 0.942 137 Q CA -0.627 55.142 55.803 -0.057 0.000 0.896 137 Q CB 2.063 30.795 28.738 -0.009 0.000 1.272 137 Q HN 0.647 nan 8.270 nan 0.000 0.442 138 E N 0.826 120.881 120.200 -0.241 0.000 2.454 138 E HA 0.293 4.643 4.350 0.000 0.000 0.279 138 E C -1.326 175.117 176.600 -0.263 0.000 1.029 138 E CA -0.860 55.364 56.400 -0.293 0.000 0.831 138 E CB 1.703 31.113 29.700 -0.483 0.000 1.405 138 E HN 0.542 nan 8.360 nan 0.000 0.463 150 V N 1.958 121.848 119.914 -0.040 0.000 2.295 150 V HA -0.088 4.032 4.120 0.000 0.000 0.246 150 V C 2.684 178.757 176.094 -0.035 0.000 1.049 150 V CA 2.050 64.323 62.300 -0.045 0.000 1.024 150 V CB -0.596 31.185 31.823 -0.070 0.000 0.648 150 V HN 0.430 nan 8.190 nan 0.000 0.447 151 I N -0.047 120.506 120.570 -0.029 0.000 2.099 151 I HA -0.269 3.901 4.170 0.000 0.000 0.239 151 I C 2.615 178.724 176.117 -0.013 0.000 1.066 151 I CA 1.880 63.170 61.300 -0.016 0.000 1.324 151 I CB -0.506 37.491 38.000 -0.006 0.000 1.037 151 I HN 0.385 nan 8.210 nan 0.000 0.401 152 E N 0.339 120.535 120.200 -0.006 0.000 2.021 152 E HA -0.286 4.064 4.350 0.000 0.000 0.200 152 E C 2.252 178.847 176.600 -0.008 0.000 1.015 152 E CA 1.899 58.299 56.400 -0.001 0.000 0.824 152 E CB -0.342 29.360 29.700 0.003 0.000 0.762 152 E HN 0.317 nan 8.360 nan 0.000 0.454 153 S N 0.213 115.905 115.700 -0.012 0.000 2.387 153 S HA -0.234 4.236 4.470 0.000 0.000 0.230 153 S C 1.951 176.535 174.600 -0.026 0.000 1.035 153 S CA 1.550 59.742 58.200 -0.014 0.000 1.014 153 S CB -0.130 63.063 63.200 -0.012 0.000 0.836 153 S HN 0.130 nan 8.310 nan 0.000 0.466 154 M N 2.256 121.831 119.600 -0.041 0.000 2.132 154 M HA 0.034 4.514 4.480 0.000 0.000 0.263 154 M C 1.575 177.824 176.300 -0.085 0.000 1.065 154 M CA 1.476 56.728 55.300 -0.081 0.000 1.122 154 M CB -0.847 31.698 32.600 -0.091 0.000 1.365 154 M HN 0.242 nan 8.290 nan 0.000 0.411 155 N N 0.215 118.886 118.700 -0.049 0.000 2.166 155 N HA -0.200 4.540 4.740 0.000 0.000 0.186 155 N C 1.677 177.171 175.510 -0.028 0.000 1.019 155 N CA 1.300 54.328 53.050 -0.037 0.000 0.856 155 N CB -0.392 38.087 38.487 -0.013 0.000 0.993 155 N HN 0.502 nan 8.380 nan 0.000 0.426 156 K N 1.150 121.538 120.400 -0.020 0.000 2.001 156 K HA -0.169 4.151 4.320 0.000 0.000 0.208 156 K C 1.865 178.457 176.600 -0.013 0.000 1.048 156 K CA 1.308 57.589 56.287 -0.009 0.000 0.932 156 K CB -0.024 32.474 32.500 -0.003 0.000 0.715 156 K HN -0.093 nan 8.250 nan 0.000 0.437 157 E N 0.835 121.020 120.200 -0.025 0.000 2.110 157 E HA -0.196 4.154 4.350 0.000 0.000 0.193 157 E C 1.851 178.434 176.600 -0.028 0.000 0.988 157 E CA 1.090 57.479 56.400 -0.018 0.000 0.804 157 E CB -0.301 29.386 29.700 -0.022 0.000 0.745 157 E HN 0.315 nan 8.360 nan 0.000 0.458 158 L N 0.834 122.016 121.223 -0.069 0.000 2.005 158 L HA -0.108 4.232 4.340 0.000 0.000 0.207 158 L C 1.945 178.809 176.870 -0.010 0.000 1.072 158 L CA 1.889 56.696 54.840 -0.055 0.000 0.744 158 L CB -0.457 41.553 42.059 -0.082 0.000 0.895 158 L HN -0.012 nan 8.230 nan 0.000 0.433 159 K N -0.074 120.321 120.400 -0.009 0.000 2.152 159 K HA -0.260 4.060 4.320 0.000 0.000 0.206 159 K C 2.148 178.757 176.600 0.013 0.000 1.048 159 K CA 1.657 57.947 56.287 0.006 0.000 0.933 159 K CB -0.292 32.213 32.500 0.008 0.000 0.721 159 K HN 0.435 nan 8.250 nan 0.000 0.447 160 K N 1.298 121.706 120.400 0.013 0.000 2.025 160 K HA -0.078 4.242 4.320 0.000 0.000 0.207 160 K C 2.157 178.774 176.600 0.028 0.000 1.049 160 K CA 0.931 57.230 56.287 0.020 0.000 0.933 160 K CB -0.046 32.467 32.500 0.021 0.000 0.714 160 K HN 0.017 nan 8.250 nan 0.000 0.438 161 I N 1.150 121.741 120.570 0.036 0.000 2.315 161 I HA -0.262 3.908 4.170 0.000 0.000 0.248 161 I C 2.230 178.373 176.117 0.043 0.000 1.117 161 I CA 0.954 62.284 61.300 0.050 0.000 1.404 161 I CB -0.153 37.891 38.000 0.074 0.000 1.071 161 I HN 0.185 nan 8.210 nan 0.000 0.419 162 I N 0.747 121.339 120.570 0.036 0.000 2.208 162 I HA -0.251 3.919 4.170 0.000 0.000 0.245 162 I C 2.657 178.790 176.117 0.026 0.000 1.097 162 I CA 1.698 63.018 61.300 0.032 0.000 1.363 162 I CB -0.855 37.161 38.000 0.026 0.000 1.051 162 I HN 0.281 nan 8.210 nan 0.000 0.413 163 G N 0.038 108.852 108.800 0.024 0.000 2.418 163 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 163 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 163 G C 1.530 176.442 174.900 0.019 0.000 1.158 163 G CA 0.413 45.525 45.100 0.020 0.000 0.771 163 G HN 0.432 nan 8.290 nan 0.000 0.545 164 Q N -0.431 119.383 119.800 0.024 0.000 2.170 164 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 164 Q C 2.460 178.473 176.000 0.021 0.000 0.976 164 Q CA 1.113 56.931 55.803 0.024 0.000 0.858 164 Q CB -0.034 28.723 28.738 0.031 0.000 0.907 164 Q HN 0.432 nan 8.270 nan 0.000 0.433 165 V N -0.263 119.665 119.914 0.024 0.000 3.565 165 V HA -0.018 4.102 4.120 0.000 0.000 0.260 165 V C 1.837 177.937 176.094 0.011 0.000 1.231 165 V CA 0.272 62.584 62.300 0.018 0.000 1.100 165 V CB 0.042 31.881 31.823 0.026 0.000 0.807 165 V HN 0.136 nan 8.190 nan 0.000 0.454 166 R N 1.724 122.232 120.500 0.013 0.000 2.190 166 R HA -0.266 4.074 4.340 0.000 0.000 0.255 166 R C 1.705 178.003 176.300 -0.003 0.000 1.143 166 R CA 2.475 58.579 56.100 0.008 0.000 0.965 166 R CB -0.860 29.445 30.300 0.009 0.000 0.889 166 R HN 0.471 nan 8.270 nan 0.000 0.448 167 D N -0.010 120.388 120.400 -0.003 0.000 2.158 167 D HA -0.177 4.463 4.640 0.000 0.000 0.197 167 D C 1.645 177.936 176.300 -0.015 0.000 0.995 167 D CA 1.431 55.425 54.000 -0.010 0.000 0.846 167 D CB -0.213 40.584 40.800 -0.006 0.000 0.941 167 D HN 0.518 nan 8.370 nan 0.000 0.456 168 Q N -0.498 119.294 119.800 -0.012 0.000 2.515 168 Q HA 0.199 4.539 4.340 0.000 0.000 0.212 168 Q C 0.106 176.094 176.000 -0.021 0.000 0.970 168 Q CA 0.348 56.141 55.803 -0.017 0.000 0.941 168 Q CB 0.413 29.140 28.738 -0.018 0.000 0.998 168 Q HN 0.131 nan 8.270 nan 0.000 0.518 169 A N -0.264 122.543 122.820 -0.022 0.000 2.435 169 A HA 0.362 4.682 4.320 0.000 0.000 0.304 169 A C -0.074 177.472 177.584 -0.063 0.000 1.064 169 A CA -0.625 51.396 52.037 -0.026 0.000 0.727 169 A CB 1.633 20.632 19.000 -0.000 0.000 1.284 169 A HN -0.030 nan 8.150 nan 0.000 0.415 170 E N 0.607 120.736 120.200 -0.118 0.000 2.021 170 E HA -0.017 4.333 4.350 0.000 0.000 0.189 170 E C 0.172 176.577 176.600 -0.326 0.000 0.980 170 E CA 1.350 57.587 56.400 -0.272 0.000 0.803 170 E CB -0.093 29.346 29.700 -0.436 0.000 0.766 170 E HN 0.722 nan 8.360 nan 0.000 0.449 171 H N 0.306 119.380 119.070 0.007 0.000 2.487 171 H HA 0.074 4.630 4.556 0.000 0.000 0.333 171 H C 1.002 176.337 175.328 0.012 0.000 1.114 171 H CA -0.351 55.703 56.048 0.010 0.000 1.310 171 H CB 1.582 31.350 29.762 0.011 0.000 1.462 171 H HN 0.108 nan 8.280 nan 0.000 0.516 172 L N 3.583 124.883 121.223 0.130 0.000 2.127 172 L HA -0.222 4.118 4.340 0.000 0.000 0.211 172 L C 2.332 179.248 176.870 0.076 0.000 1.089 172 L CA 1.708 56.595 54.840 0.078 0.000 0.757 172 L CB -0.478 41.618 42.059 0.062 0.000 0.899 172 L HN 0.645 nan 8.230 nan 0.000 0.434 173 K N -2.464 117.990 120.400 0.090 0.000 2.147 173 K HA -0.143 4.177 4.320 0.000 0.000 0.205 173 K C 1.686 178.329 176.600 0.072 0.000 1.049 173 K CA 1.863 58.192 56.287 0.070 0.000 0.936 173 K CB -0.884 31.649 32.500 0.055 0.000 0.722 173 K HN 0.255 nan 8.250 nan 0.000 0.446 174 T N 1.045 115.649 114.554 0.083 0.000 2.812 174 T HA 0.022 4.372 4.350 0.000 0.000 0.264 174 T C 2.128 176.857 174.700 0.047 0.000 1.042 174 T CA 1.128 63.266 62.100 0.063 0.000 1.140 174 T CB -0.226 68.681 68.868 0.066 0.000 0.870 174 T HN 0.465 nan 8.240 nan 0.000 0.445 175 A N 1.207 124.055 122.820 0.046 0.000 1.877 175 A HA -0.070 4.250 4.320 0.000 0.000 0.216 175 A C 2.557 180.169 177.584 0.047 0.000 1.186 175 A CA 1.439 53.498 52.037 0.037 0.000 0.620 175 A CB -1.142 17.877 19.000 0.032 0.000 0.822 175 A HN 0.333 nan 8.150 nan 0.000 0.443 176 V N 0.152 120.097 119.914 0.052 0.000 2.282 176 V HA -0.310 3.810 4.120 0.000 0.000 0.249 176 V C 2.727 178.866 176.094 0.075 0.000 1.057 176 V CA 2.210 64.543 62.300 0.055 0.000 1.032 176 V CB -0.794 31.060 31.823 0.051 0.000 0.645 176 V HN 0.557 nan 8.190 nan 0.000 0.447 177 Q N -1.031 118.818 119.800 0.081 0.000 2.224 177 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 177 Q C 2.131 178.206 176.000 0.125 0.000 0.970 177 Q CA 1.495 57.361 55.803 0.105 0.000 0.865 177 Q CB -0.392 28.402 28.738 0.094 0.000 0.922 177 Q HN 0.633 nan 8.270 nan 0.000 0.445 178 M N -0.466 119.181 119.600 0.078 0.000 2.200 178 M HA -0.063 4.417 4.480 0.000 0.000 0.265 178 M C 2.175 178.565 176.300 0.149 0.000 1.066 178 M CA 1.355 56.691 55.300 0.060 0.000 1.127 178 M CB -0.304 32.297 32.600 0.000 0.000 1.379 178 M HN 0.133 nan 8.290 nan 0.000 0.420 179 A N -0.090 122.802 122.820 0.120 0.000 1.930 179 A HA -0.077 4.243 4.320 0.000 0.000 0.217 179 A C 2.239 179.922 177.584 0.165 0.000 1.175 179 A CA 1.390 53.502 52.037 0.126 0.000 0.627 179 A CB -0.858 18.189 19.000 0.077 0.000 0.815 179 A HN 0.285 nan 8.150 nan 0.000 0.443 180 V N -1.189 118.821 119.914 0.160 0.000 2.307 180 V HA -0.216 3.904 4.120 0.000 0.000 0.245 180 V C 2.250 178.470 176.094 0.210 0.000 1.045 180 V CA 2.038 64.431 62.300 0.155 0.000 1.024 180 V CB -0.956 30.941 31.823 0.124 0.000 0.651 180 V HN 0.640 nan 8.190 nan 0.000 0.449 181 F N 0.735 120.734 119.950 0.081 0.000 2.091 181 F HA -0.232 4.295 4.527 0.000 0.000 0.299 181 F C 2.109 177.955 175.800 0.076 0.000 1.103 181 F CA 1.858 59.907 58.000 0.081 0.000 1.228 181 F CB -0.313 38.730 39.000 0.071 0.000 0.984 181 F HN 0.061 nan 8.300 nan 0.000 0.477 182 I N -0.545 120.285 120.570 0.434 0.000 2.179 182 I HA -0.338 3.832 4.170 0.000 0.000 0.242 182 I C 2.502 178.695 176.117 0.127 0.000 1.088 182 I CA 1.863 63.334 61.300 0.284 0.000 1.357 182 I CB -0.787 37.357 38.000 0.240 0.000 1.051 182 I HN 0.238 nan 8.210 nan 0.000 0.409 183 H N 1.563 120.670 119.070 0.062 0.000 2.319 183 H HA -0.163 4.393 4.556 0.000 0.000 0.299 183 H C 1.990 177.311 175.328 -0.012 0.000 1.092 183 H CA 2.092 58.151 56.048 0.018 0.000 1.302 183 H CB -0.030 29.733 29.762 0.003 0.000 1.373 183 H HN 0.216 nan 8.280 nan 0.000 0.497 184 N N -0.113 118.509 118.700 -0.130 0.000 2.331 184 N HA -0.055 4.685 4.740 0.000 0.000 0.180 184 N C 1.224 176.646 175.510 -0.148 0.000 1.019 184 N CA 1.241 54.200 53.050 -0.151 0.000 0.881 184 N CB 0.109 38.580 38.487 -0.028 0.000 0.972 184 N HN 0.487 nan 8.380 nan 0.000 0.435 185 K N -0.418 119.861 120.400 -0.201 0.000 2.436 185 K HA 0.236 4.556 4.320 0.000 0.000 0.198 185 K C 0.631 177.163 176.600 -0.114 0.000 1.174 185 K CA 0.190 56.352 56.287 -0.209 0.000 0.951 185 K CB 0.782 33.005 32.500 -0.461 0.000 1.040 185 K HN -0.139 nan 8.250 nan 0.000 0.536 186 K N 0.894 121.254 120.400 -0.066 0.000 2.455 186 K HA 0.207 4.527 4.320 0.000 0.000 0.206 186 K C -0.206 176.396 176.600 0.003 0.000 1.027 186 K CA 0.013 56.303 56.287 0.007 0.000 1.113 186 K CB 0.988 33.539 32.500 0.086 0.000 0.850 186 K HN -0.097 nan 8.250 nan 0.000 0.503 187 R N 1.499 121.974 120.500 -0.040 0.000 2.407 187 R HA 0.324 4.664 4.340 0.000 0.000 0.298 187 R C -0.217 176.054 176.300 -0.049 0.000 1.166 187 R CA -0.258 55.820 56.100 -0.036 0.000 1.006 187 R CB 1.267 31.540 30.300 -0.045 0.000 1.145 187 R HN 0.012 nan 8.270 nan 0.000 0.538 188 K N 0.196 120.585 120.400 -0.018 0.000 2.210 188 K HA 0.836 5.156 4.320 0.000 0.000 0.236 188 K C 0.378 176.972 176.600 -0.010 0.000 1.016 188 K CA -0.737 55.545 56.287 -0.008 0.000 0.913 188 K CB 1.808 34.308 32.500 0.000 0.000 1.141 188 K HN 0.623 nan 8.250 nan 0.000 0.462 189 G N -1.153 107.641 108.800 -0.009 0.000 2.343 189 G HA2 0.405 4.365 3.960 0.000 0.000 0.289 189 G HA3 0.405 4.365 3.960 0.000 0.000 0.289 189 G C -0.630 174.265 174.900 -0.008 0.000 1.295 189 G CA -0.109 44.981 45.100 -0.017 0.000 0.869 189 G HN 0.919 nan 8.290 nan 0.000 0.522 190 G N -1.592 107.203 108.800 -0.009 0.000 2.795 190 G HA2 0.061 4.021 3.960 0.000 0.000 0.664 190 G HA3 0.061 4.021 3.960 0.000 0.000 0.664 190 G C 0.999 175.883 174.900 -0.026 0.000 1.381 190 G CA 0.186 45.292 45.100 0.010 0.000 0.853 190 G HN 1.432 nan 8.290 nan 0.000 0.545 191 I N 0.917 121.488 120.570 0.001 0.000 2.335 191 I HA -0.097 4.073 4.170 0.000 0.000 0.251 191 I C 2.753 178.763 176.117 -0.178 0.000 1.129 191 I CA 2.100 63.354 61.300 -0.077 0.000 1.402 191 I CB -0.324 37.677 38.000 0.002 0.000 1.069 191 I HN 0.689 nan 8.210 nan 0.000 0.424 192 G N -0.504 108.285 108.800 -0.018 0.000 2.838 192 G HA2 0.199 4.159 3.960 0.000 0.000 0.210 192 G HA3 0.199 4.159 3.960 0.000 0.000 0.210 192 G C 1.334 175.861 174.900 -0.622 0.000 1.153 192 G CA 0.452 45.414 45.100 -0.230 0.000 0.778 192 G HN 0.540 nan 8.290 nan 0.000 0.539 193 G N -0.747 107.863 108.800 -0.317 0.000 2.221 193 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 193 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 193 G C 0.095 174.867 174.900 -0.213 0.000 1.041 193 G CA 0.367 45.322 45.100 -0.242 0.000 0.807 193 G HN 0.527 nan 8.290 nan 0.000 0.502 194 Y N 0.356 120.684 120.300 0.046 0.000 2.458 194 Y HA 0.606 5.156 4.550 0.000 0.000 0.322 194 Y C 1.250 177.148 175.900 -0.004 0.000 1.259 194 Y CA -0.340 57.779 58.100 0.031 0.000 1.302 194 Y CB 1.320 39.808 38.460 0.047 0.000 1.314 194 Y HN 0.365 nan 8.280 nan 0.000 0.509 195 S N -0.095 115.710 115.700 0.175 0.000 2.687 195 S HA 0.554 5.024 4.470 0.000 0.000 0.283 195 S C 0.831 175.446 174.600 0.024 0.000 1.170 195 S CA -0.375 57.848 58.200 0.038 0.000 1.008 195 S CB 1.491 64.687 63.200 -0.007 0.000 1.026 195 S HN 0.849 nan 8.310 nan 0.000 0.541 196 A N 1.480 124.269 122.820 -0.051 0.000 1.940 196 A HA 0.116 4.436 4.320 0.000 0.000 0.219 196 A C 2.123 179.741 177.584 0.057 0.000 1.176 196 A CA 1.783 53.814 52.037 -0.010 0.000 0.631 196 A CB -1.781 17.182 19.000 -0.062 0.000 0.814 196 A HN 1.158 nan 8.150 nan 0.000 0.446 197 G N -0.493 108.355 108.800 0.081 0.000 2.418 197 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 197 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 197 G C 1.433 176.333 174.900 0.000 0.000 1.158 197 G CA 0.990 46.169 45.100 0.132 0.000 0.771 197 G HN 0.665 nan 8.290 nan 0.000 0.545 198 E N -0.026 120.160 120.200 -0.023 0.000 2.152 198 E HA -0.019 4.331 4.350 0.000 0.000 0.192 198 E C 2.763 179.246 176.600 -0.195 0.000 0.983 198 E CA 0.241 56.579 56.400 -0.104 0.000 0.818 198 E CB -0.042 29.609 29.700 -0.081 0.000 0.758 198 E HN 0.326 nan 8.360 nan 0.000 0.467 199 R N 0.593 121.019 120.500 -0.124 0.000 2.066 199 R HA -0.085 4.255 4.340 0.000 0.000 0.232 199 R C 2.556 178.761 176.300 -0.158 0.000 1.131 199 R CA 1.013 57.036 56.100 -0.127 0.000 0.955 199 R CB -0.437 29.853 30.300 -0.017 0.000 0.851 199 R HN 0.212 nan 8.270 nan 0.000 0.432 200 I N 0.737 121.180 120.570 -0.212 0.000 2.208 200 I HA -0.276 3.894 4.170 0.000 0.000 0.245 200 I C 1.975 177.909 176.117 -0.306 0.000 1.097 200 I CA 1.313 62.364 61.300 -0.414 0.000 1.363 200 I CB 0.023 37.496 38.000 -0.879 0.000 1.051 200 I HN -0.054 nan 8.210 nan 0.000 0.413 201 V N 1.070 120.869 119.914 -0.192 0.000 2.490 201 V HA -0.313 3.807 4.120 0.000 0.000 0.250 201 V C 2.102 178.136 176.094 -0.101 0.000 1.061 201 V CA 2.378 64.635 62.300 -0.072 0.000 1.064 201 V CB -0.749 31.049 31.823 -0.042 0.000 0.670 201 V HN 0.593 nan 8.190 nan 0.000 0.461 202 D N -0.141 120.164 120.400 -0.159 0.000 2.103 202 D HA -0.118 4.522 4.640 0.000 0.000 0.199 202 D C 2.006 178.235 176.300 -0.118 0.000 0.978 202 D CA 1.315 55.214 54.000 -0.167 0.000 0.829 202 D CB -0.137 40.512 40.800 -0.251 0.000 0.981 202 D HN 0.401 nan 8.370 nan 0.000 0.464 203 I N 0.316 120.822 120.570 -0.106 0.000 2.208 203 I HA -0.235 3.935 4.170 0.000 0.000 0.245 203 I C 2.316 178.411 176.117 -0.037 0.000 1.097 203 I CA 0.875 62.139 61.300 -0.061 0.000 1.363 203 I CB -0.184 37.804 38.000 -0.020 0.000 1.051 203 I HN 0.157 nan 8.210 nan 0.000 0.413 204 I N 0.396 120.940 120.570 -0.044 0.000 2.286 204 I HA -0.206 3.964 4.170 0.000 0.000 0.245 204 I C 2.804 178.926 176.117 0.008 0.000 1.104 204 I CA 1.079 62.384 61.300 0.008 0.000 1.397 204 I CB -0.475 37.555 38.000 0.049 0.000 1.072 204 I HN 0.151 nan 8.210 nan 0.000 0.417 205 A N 0.524 123.336 122.820 -0.012 0.000 1.908 205 A HA -0.219 4.101 4.320 0.000 0.000 0.218 205 A C 2.369 179.938 177.584 -0.026 0.000 1.181 205 A CA 2.534 54.560 52.037 -0.018 0.000 0.627 205 A CB -1.078 17.901 19.000 -0.035 0.000 0.818 205 A HN 0.375 nan 8.150 nan 0.000 0.445 206 T N -0.483 114.047 114.554 -0.040 0.000 2.777 206 T HA -0.129 4.221 4.350 0.000 0.000 0.266 206 T C 1.628 176.313 174.700 -0.025 0.000 1.040 206 T CA 1.637 63.711 62.100 -0.043 0.000 1.141 206 T CB -0.411 68.419 68.868 -0.063 0.000 0.868 206 T HN 0.624 nan 8.240 nan 0.000 0.444 207 D N 0.353 120.745 120.400 -0.013 0.000 2.351 207 D HA -0.004 4.636 4.640 0.000 0.000 0.216 207 D C 1.720 178.024 176.300 0.006 0.000 0.968 207 D CA 0.545 54.545 54.000 0.002 0.000 0.899 207 D CB -0.224 40.588 40.800 0.020 0.000 0.907 207 D HN 0.423 nan 8.370 nan 0.000 0.514 208 I N -0.426 120.145 120.570 0.003 0.000 2.364 208 I HA -0.155 4.015 4.170 0.000 0.000 0.241 208 I C 2.436 178.550 176.117 -0.004 0.000 1.082 208 I CA 0.301 61.603 61.300 0.004 0.000 1.401 208 I CB -0.345 37.657 38.000 0.003 0.000 1.126 208 I HN -0.017 nan 8.210 nan 0.000 0.429 209 Q N 0.691 120.484 119.800 -0.011 0.000 2.062 209 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 209 Q C 2.289 178.282 176.000 -0.012 0.000 0.996 209 Q CA 2.846 58.641 55.803 -0.014 0.000 0.859 209 Q CB -0.644 28.082 28.738 -0.020 0.000 0.920 209 Q HN 0.660 nan 8.270 nan 0.000 0.415 210 T N -0.754 113.792 114.554 -0.014 0.000 2.737 210 T HA -0.173 4.177 4.350 0.000 0.000 0.269 210 T C 1.420 176.115 174.700 -0.008 0.000 1.040 210 T CA 1.348 63.440 62.100 -0.013 0.000 1.142 210 T CB -0.170 68.690 68.868 -0.014 0.000 0.861 210 T HN 0.151 nan 8.240 nan 0.000 0.456 211 K N 1.498 121.896 120.400 -0.004 0.000 2.589 211 K HA 0.273 4.593 4.320 0.000 0.000 0.204 211 K C 0.627 177.225 176.600 -0.003 0.000 1.029 211 K CA -0.024 56.263 56.287 -0.001 0.000 1.177 211 K CB 0.107 32.609 32.500 0.004 0.000 0.902 211 K HN 0.661 nan 8.250 nan 0.000 0.501 212 E N 0.000 120.197 120.200 -0.005 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 212 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440