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 1fl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AALLESGGGL VKPGGSLKLS cTASGITFSX RXYIMSWVRQ IPEKRLEWVA DATA SEQUENCE SISSGGITYY PDSVAGRFTI SRDNVRNILY LQMSSLRSED TALYYcARGQ DATA SEQUENCE GRPYWGQGTS VTVSAAKTTP PSVYPAAPGC GDTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGG XXSSVHTFPA LLQSGLYTMS SSVTVPSSTW PSXTVTcSVA DATA SEQUENCE HPASSTTVDK KLE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.429 177.584 -0.259 0.000 1.274 2 A CA 0.000 51.882 52.037 -0.259 0.000 0.836 2 A CB 0.000 18.766 19.000 -0.391 0.000 0.831 3 A N 2.097 124.786 122.820 -0.219 0.000 2.549 3 A HA 0.866 5.186 4.320 -0.001 0.000 0.297 3 A C -1.388 176.136 177.584 -0.099 0.000 1.061 3 A CA -0.451 51.506 52.037 -0.133 0.000 0.690 3 A CB 1.200 20.163 19.000 -0.062 0.000 1.287 3 A HN 1.085 nan 8.150 nan 0.000 0.402 4 L N 1.575 122.782 121.223 -0.026 0.000 2.329 4 L HA 0.633 4.973 4.340 -0.001 0.000 0.279 4 L C -0.929 175.986 176.870 0.075 0.000 1.014 4 L CA -0.601 54.267 54.840 0.046 0.000 0.814 4 L CB 1.819 43.923 42.059 0.077 0.000 1.257 4 L HN 0.684 nan 8.230 nan 0.000 0.424 5 L N 3.017 124.291 121.223 0.085 0.000 2.406 5 L HA 0.419 4.759 4.340 -0.001 0.000 0.270 5 L C -0.767 176.171 176.870 0.114 0.000 0.982 5 L CA -0.548 54.346 54.840 0.090 0.000 0.843 5 L CB 2.027 44.123 42.059 0.062 0.000 1.225 5 L HN 0.575 nan 8.230 nan 0.000 0.412 6 E N 2.143 122.427 120.200 0.139 0.000 2.343 6 E HA 0.536 4.886 4.350 -0.001 0.000 0.269 6 E C -0.886 175.807 176.600 0.154 0.000 1.047 6 E CA 0.040 56.557 56.400 0.195 0.000 0.874 6 E CB 1.765 31.613 29.700 0.247 0.000 1.033 6 E HN 0.364 nan 8.360 nan 0.000 0.409 7 S N 0.162 115.964 115.700 0.171 0.000 2.550 7 S HA 0.622 5.092 4.470 -0.001 0.000 0.270 7 S C 0.162 174.808 174.600 0.078 0.000 1.145 7 S CA 0.123 58.386 58.200 0.105 0.000 0.852 7 S CB 1.295 64.553 63.200 0.096 0.000 1.119 7 S HN 0.791 nan 8.310 nan 0.000 0.465 8 G N 1.534 110.353 108.800 0.032 0.000 2.253 8 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.209 8 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.209 8 G C 0.736 175.602 174.900 -0.057 0.000 0.997 8 G CA 0.233 45.326 45.100 -0.011 0.000 0.640 8 G HN 1.300 nan 8.290 nan 0.000 0.496 9 G N -0.174 108.594 108.800 -0.054 0.000 2.647 9 G HA2 0.683 4.642 3.960 -0.001 0.000 0.271 9 G HA3 0.683 4.642 3.960 -0.001 0.000 0.271 9 G C 0.760 175.628 174.900 -0.054 0.000 1.300 9 G CA 1.292 46.347 45.100 -0.075 0.000 0.997 9 G HN 1.917 nan 8.290 nan 0.000 0.533 10 G N -2.291 106.480 108.800 -0.049 0.000 2.362 10 G HA2 0.342 4.302 3.960 -0.001 0.000 0.288 10 G HA3 0.342 4.302 3.960 -0.001 0.000 0.288 10 G C -1.284 173.603 174.900 -0.023 0.000 1.305 10 G CA -0.959 44.120 45.100 -0.035 0.000 0.910 10 G HN 0.662 nan 8.290 nan 0.000 0.518 11 L N 0.191 121.411 121.223 -0.006 0.000 2.397 11 L HA 0.746 5.086 4.340 -0.001 0.000 0.271 11 L C 0.437 177.315 176.870 0.013 0.000 1.148 11 L CA -0.331 54.523 54.840 0.023 0.000 0.825 11 L CB 0.717 42.806 42.059 0.051 0.000 1.117 11 L HN 0.568 nan 8.230 nan 0.000 0.456 12 V N 3.102 123.030 119.914 0.024 0.000 2.969 12 V HA 0.319 4.439 4.120 -0.001 0.000 0.304 12 V C -0.277 175.834 176.094 0.027 0.000 1.192 12 V CA -1.266 61.039 62.300 0.008 0.000 0.962 12 V CB 2.647 34.457 31.823 -0.023 0.000 1.045 12 V HN 0.789 nan 8.190 nan 0.000 0.428 13 K N 2.700 123.111 120.400 0.018 0.000 2.118 13 K HA 0.596 4.915 4.320 -0.001 0.000 0.264 13 K C -2.853 173.756 176.600 0.015 0.000 1.000 13 K CA -1.708 54.592 56.287 0.021 0.000 0.929 13 K CB 0.818 33.324 32.500 0.011 0.000 1.021 13 K HN 0.265 nan 8.250 nan 0.000 0.463 14 P HA -0.104 nan 4.420 nan 0.000 0.263 14 P C 0.700 178.005 177.300 0.008 0.000 1.175 14 P CA 1.574 64.684 63.100 0.017 0.000 0.761 14 P CB 0.297 32.005 31.700 0.014 0.000 0.794 15 G N 1.513 110.319 108.800 0.009 0.000 2.253 15 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.251 15 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.251 15 G C 0.736 175.634 174.900 -0.003 0.000 0.998 15 G CA 0.009 45.110 45.100 0.002 0.000 0.621 15 G HN 0.898 nan 8.290 nan 0.000 0.524 16 G N -0.022 108.776 108.800 -0.005 0.000 2.631 16 G HA2 0.605 4.564 3.960 -0.001 0.000 0.271 16 G HA3 0.605 4.564 3.960 -0.001 0.000 0.271 16 G C 0.395 175.278 174.900 -0.028 0.000 1.302 16 G CA 1.174 46.264 45.100 -0.017 0.000 1.002 16 G HN 1.805 nan 8.290 nan 0.000 0.519 17 S N -1.624 114.047 115.700 -0.048 0.000 2.570 17 S HA 0.749 5.219 4.470 -0.001 0.000 0.286 17 S C -1.241 173.293 174.600 -0.110 0.000 1.099 17 S CA -0.766 57.388 58.200 -0.076 0.000 0.913 17 S CB 2.137 65.296 63.200 -0.067 0.000 1.085 17 S HN 0.730 nan 8.310 nan 0.000 0.480 18 L N 0.968 122.089 121.223 -0.170 0.000 2.466 18 L HA 0.669 5.009 4.340 -0.001 0.000 0.258 18 L C -1.216 175.506 176.870 -0.246 0.000 0.973 18 L CA -0.391 54.331 54.840 -0.197 0.000 0.826 18 L CB 2.283 44.201 42.059 -0.234 0.000 1.372 18 L HN 0.971 nan 8.230 nan 0.000 0.409 19 K N 4.123 124.406 120.400 -0.196 0.000 2.535 19 K HA 0.614 4.934 4.320 -0.001 0.000 0.253 19 K C -1.640 174.877 176.600 -0.137 0.000 0.953 19 K CA -0.489 55.689 56.287 -0.182 0.000 0.863 19 K CB 0.885 33.309 32.500 -0.127 0.000 1.111 19 K HN 0.623 nan 8.250 nan 0.000 0.431 20 L N 2.668 123.757 121.223 -0.222 0.000 2.357 20 L HA 0.444 4.784 4.340 -0.001 0.000 0.273 20 L C 0.230 177.180 176.870 0.133 0.000 1.080 20 L CA -0.653 54.099 54.840 -0.147 0.000 0.803 20 L CB 1.688 43.468 42.059 -0.466 0.000 1.174 20 L HN 0.699 nan 8.230 nan 0.000 0.443 21 S N 0.554 116.402 115.700 0.247 0.000 2.599 21 S HA 0.660 5.130 4.470 -0.001 0.000 0.294 21 S C -0.976 173.800 174.600 0.293 0.000 1.094 21 S CA -0.821 57.542 58.200 0.271 0.000 0.931 21 S CB 2.028 65.352 63.200 0.208 0.000 1.093 21 S HN 0.713 nan 8.310 nan 0.000 0.488 22 c N 3.072 121.769 118.600 0.163 0.000 2.516 22 c HA 0.833 5.403 4.570 -0.001 0.000 0.338 22 c C -0.083 174.123 174.090 0.193 0.000 1.132 22 c CA 0.184 56.586 56.329 0.122 0.000 1.310 22 c CB 0.193 42.635 42.510 -0.113 0.000 1.898 22 c HN 1.183 nan 8.230 nan 0.000 0.452 23 T N 2.903 117.558 114.554 0.168 0.000 2.942 23 T HA 0.936 5.286 4.350 -0.001 0.000 0.289 23 T C -0.293 174.446 174.700 0.065 0.000 1.044 23 T CA -0.293 61.873 62.100 0.110 0.000 1.023 23 T CB 1.901 70.783 68.868 0.023 0.000 1.123 23 T HN 1.688 nan 8.240 nan 0.000 0.512 24 A N 0.493 123.217 122.820 -0.161 0.000 2.594 24 A HA 0.821 5.141 4.320 -0.001 0.000 0.291 24 A C -0.602 176.842 177.584 -0.233 0.000 1.105 24 A CA -0.891 51.028 52.037 -0.197 0.000 0.694 24 A CB 1.754 20.575 19.000 -0.298 0.000 1.291 24 A HN 0.924 nan 8.150 nan 0.000 0.410 25 S N -0.462 115.125 115.700 -0.188 0.000 2.596 25 S HA 0.559 5.029 4.470 -0.001 0.000 0.318 25 S C 0.722 175.209 174.600 -0.187 0.000 1.097 25 S CA 0.807 58.908 58.200 -0.165 0.000 1.080 25 S CB 0.644 63.775 63.200 -0.115 0.000 0.991 25 S HN 2.641 nan 8.310 nan 0.000 0.471 26 G N 3.884 112.581 108.800 -0.173 0.000 2.175 26 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 26 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 26 G C -0.096 174.706 174.900 -0.163 0.000 0.982 26 G CA 0.227 45.233 45.100 -0.156 0.000 0.641 26 G HN 0.707 nan 8.290 nan 0.000 0.527 27 I N 1.192 121.644 120.570 -0.197 0.000 2.499 27 I HA 0.379 4.549 4.170 -0.001 0.000 0.288 27 I C -0.355 175.680 176.117 -0.136 0.000 1.048 27 I CA -0.705 60.523 61.300 -0.119 0.000 1.062 27 I CB 2.375 40.284 38.000 -0.151 0.000 1.238 27 I HN -0.027 nan 8.210 nan 0.000 0.426 28 T N 6.458 121.071 114.554 0.099 0.000 2.910 28 T HA 0.336 4.685 4.350 -0.001 0.000 0.323 28 T C 1.250 176.101 174.700 0.252 0.000 1.091 28 T CA -0.251 61.870 62.100 0.035 0.000 0.960 28 T CB 0.013 68.882 68.868 0.002 0.000 1.024 28 T HN 0.349 nan 8.240 nan 0.000 0.509 29 F N 1.569 121.597 119.950 0.130 0.000 2.111 29 F HA -0.222 4.305 4.527 -0.001 0.000 0.300 29 F C 2.337 178.197 175.800 0.099 0.000 1.088 29 F CA 0.299 58.384 58.000 0.141 0.000 1.243 29 F CB -0.301 38.730 39.000 0.052 0.000 0.996 29 F HN 0.496 nan 8.300 nan 0.000 0.483 35 I N 3.842 124.544 120.570 0.219 0.000 2.308 35 I HA 0.179 4.348 4.170 -0.001 0.000 0.293 35 I C -0.558 175.611 176.117 0.087 0.000 1.078 35 I CA 0.013 61.381 61.300 0.114 0.000 1.292 35 I CB 0.166 38.193 38.000 0.044 0.000 1.423 35 I HN 0.271 nan 8.210 nan 0.000 0.493 36 M N 4.541 124.170 119.600 0.047 0.000 2.314 36 M HA 0.436 4.915 4.480 -0.001 0.000 0.342 36 M C -0.047 176.226 176.300 -0.044 0.000 1.171 36 M CA -0.098 55.154 55.300 -0.079 0.000 1.098 36 M CB 1.485 33.934 32.600 -0.251 0.000 1.559 36 M HN 0.372 nan 8.290 nan 0.000 0.459 37 S N 0.659 116.296 115.700 -0.104 0.000 2.627 37 S HA 0.704 5.173 4.470 -0.001 0.000 0.283 37 S C -1.812 172.730 174.600 -0.098 0.000 1.127 37 S CA -0.721 57.507 58.200 0.047 0.000 0.863 37 S CB 1.695 65.005 63.200 0.184 0.000 1.121 37 S HN 0.646 nan 8.310 nan 0.000 0.479 38 W N 1.379 122.799 121.300 0.200 0.000 2.785 38 W HA 0.668 5.328 4.660 -0.000 0.000 0.333 38 W C -0.637 176.019 176.519 0.228 0.000 1.062 38 W CA -0.618 56.846 57.345 0.198 0.000 1.233 38 W CB 1.671 31.243 29.460 0.186 0.000 1.413 38 W HN 0.584 nan 8.180 nan 0.000 0.489 39 V N 1.140 121.330 119.914 0.459 0.000 3.078 39 V HA 0.828 4.947 4.120 -0.001 0.000 0.311 39 V C -0.869 175.341 176.094 0.195 0.000 1.138 39 V CA -1.567 60.917 62.300 0.306 0.000 1.007 39 V CB 2.034 33.987 31.823 0.217 0.000 1.045 39 V HN 0.687 nan 8.190 nan 0.000 0.432 40 R N 1.765 122.274 120.500 0.015 0.000 2.744 40 R HA 0.712 5.052 4.340 -0.001 0.000 0.279 40 R C -1.103 175.148 176.300 -0.081 0.000 0.977 40 R CA -0.782 55.184 56.100 -0.224 0.000 0.906 40 R CB 2.342 32.182 30.300 -0.767 0.000 1.197 40 R HN 0.836 nan 8.270 nan 0.000 0.463 41 Q N 2.761 122.527 119.800 -0.057 0.000 2.400 41 Q HA 0.303 4.643 4.340 -0.001 0.000 0.255 41 Q C -1.073 174.906 176.000 -0.035 0.000 1.008 41 Q CA -0.827 54.980 55.803 0.006 0.000 0.841 41 Q CB 1.064 29.873 28.738 0.120 0.000 1.220 41 Q HN 0.569 nan 8.270 nan 0.000 0.474 42 I N 6.345 126.901 120.570 -0.023 0.000 2.638 42 I HA 0.147 4.317 4.170 -0.001 0.000 0.286 42 I C -1.510 174.614 176.117 0.011 0.000 1.088 42 I CA -2.173 59.124 61.300 -0.005 0.000 1.397 42 I CB 0.887 38.892 38.000 0.008 0.000 1.414 42 I HN 0.647 nan 8.210 nan 0.000 0.566 43 P HA -0.244 nan 4.420 nan 0.000 0.219 43 P C 0.930 178.247 177.300 0.027 0.000 1.151 43 P CA 1.510 64.626 63.100 0.028 0.000 0.850 43 P CB 0.037 31.762 31.700 0.043 0.000 0.784 44 E N -1.319 118.896 120.200 0.026 0.000 2.331 44 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 44 E C 0.804 177.413 176.600 0.015 0.000 1.008 44 E CA 0.827 57.240 56.400 0.022 0.000 0.843 44 E CB -0.203 29.509 29.700 0.020 0.000 0.761 44 E HN 0.043 nan 8.360 nan 0.000 0.507 45 K N -1.094 119.314 120.400 0.012 0.000 3.510 45 K HA -0.129 4.190 4.320 -0.001 0.000 0.280 45 K C -0.127 176.469 176.600 -0.007 0.000 1.307 45 K CA 0.772 57.062 56.287 0.006 0.000 0.955 45 K CB -1.175 31.328 32.500 0.005 0.000 1.363 45 K HN 0.068 nan 8.250 nan 0.000 0.492 46 R N 1.254 121.751 120.500 -0.004 0.000 2.349 46 R HA 0.319 4.659 4.340 -0.001 0.000 0.299 46 R C -0.311 175.981 176.300 -0.013 0.000 1.027 46 R CA -0.701 55.392 56.100 -0.013 0.000 0.958 46 R CB 0.527 30.825 30.300 -0.003 0.000 1.047 46 R HN -0.046 nan 8.270 nan 0.000 0.468 47 L N 3.299 124.503 121.223 -0.032 0.000 2.453 47 L HA 0.183 4.523 4.340 -0.001 0.000 0.272 47 L C 0.248 177.131 176.870 0.021 0.000 1.182 47 L CA 0.838 55.662 54.840 -0.025 0.000 0.858 47 L CB 0.838 42.846 42.059 -0.085 0.000 1.120 47 L HN 0.771 nan 8.230 nan 0.000 0.474 48 E N 2.718 122.949 120.200 0.051 0.000 2.234 48 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 48 E C -1.383 175.334 176.600 0.195 0.000 0.877 48 E CA -0.803 55.659 56.400 0.103 0.000 0.758 48 E CB 1.393 31.129 29.700 0.059 0.000 1.170 48 E HN 0.458 nan 8.360 nan 0.000 0.415 49 W N 5.471 126.799 121.300 0.047 0.000 2.216 49 W HA 0.198 4.858 4.660 -0.000 0.000 0.326 49 W C -0.432 176.176 176.519 0.149 0.000 1.319 49 W CA -0.140 57.258 57.345 0.087 0.000 1.213 49 W CB 0.933 30.433 29.460 0.066 0.000 1.171 49 W HN 0.393 nan 8.180 nan 0.000 0.557 50 V N 4.440 124.249 119.914 -0.176 0.000 2.911 50 V HA 0.520 4.640 4.120 -0.001 0.000 0.237 50 V C 0.641 176.465 176.094 -0.450 0.000 1.156 50 V CA 0.842 63.041 62.300 -0.169 0.000 1.180 50 V CB -0.579 31.395 31.823 0.251 0.000 0.932 50 V HN 0.747 nan 8.190 nan 0.000 0.483 51 A N -0.950 121.634 122.820 -0.394 0.000 2.583 51 A HA 0.755 5.075 4.320 -0.001 0.000 0.292 51 A C -1.019 176.755 177.584 0.317 0.000 1.045 51 A CA -0.239 51.694 52.037 -0.175 0.000 0.672 51 A CB 1.494 20.575 19.000 0.135 0.000 1.283 51 A HN 0.074 nan 8.150 nan 0.000 0.419 52 S N -0.046 115.856 115.700 0.336 0.000 2.541 52 S HA 0.769 5.239 4.470 -0.001 0.000 0.271 52 S C -1.206 173.565 174.600 0.283 0.000 1.133 52 S CA -0.377 58.045 58.200 0.370 0.000 0.876 52 S CB 1.678 65.124 63.200 0.410 0.000 1.105 52 S HN 1.145 nan 8.310 nan 0.000 0.470 53 I N 2.599 123.300 120.570 0.217 0.000 2.499 53 I HA 0.499 4.669 4.170 -0.001 0.000 0.288 53 I C 0.129 176.358 176.117 0.187 0.000 1.048 53 I CA -0.324 61.100 61.300 0.206 0.000 1.062 53 I CB 1.699 39.785 38.000 0.144 0.000 1.238 53 I HN 0.816 nan 8.210 nan 0.000 0.426 54 S N 3.783 119.620 115.700 0.228 0.000 2.641 54 S HA 0.188 4.657 4.470 -0.001 0.000 0.261 54 S C 1.250 175.923 174.600 0.121 0.000 1.257 54 S CA 0.058 58.359 58.200 0.168 0.000 0.983 54 S CB 1.389 64.710 63.200 0.202 0.000 0.990 54 S HN 0.772 nan 8.310 nan 0.000 0.572 55 S N -0.241 115.513 115.700 0.089 0.000 2.423 55 S HA 0.043 4.513 4.470 -0.001 0.000 0.231 55 S C 1.816 176.451 174.600 0.058 0.000 1.014 55 S CA 0.594 58.828 58.200 0.057 0.000 0.965 55 S CB -1.303 61.901 63.200 0.006 0.000 0.785 55 S HN 1.057 nan 8.310 nan 0.000 0.495 56 G N 0.648 109.490 108.800 0.070 0.000 2.744 56 G HA2 0.378 4.338 3.960 -0.001 0.000 0.211 56 G HA3 0.378 4.338 3.960 -0.001 0.000 0.211 56 G C 1.117 176.059 174.900 0.069 0.000 1.143 56 G CA 0.146 45.284 45.100 0.064 0.000 0.788 56 G HN 1.384 nan 8.290 nan 0.000 0.534 57 G N -0.444 108.408 108.800 0.087 0.000 2.175 57 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 57 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 57 G C 0.270 175.211 174.900 0.069 0.000 0.982 57 G CA -0.012 45.138 45.100 0.082 0.000 0.641 57 G HN 0.282 nan 8.290 nan 0.000 0.527 58 I N 2.890 123.506 120.570 0.075 0.000 2.471 58 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 58 I C 1.341 177.421 176.117 -0.060 0.000 1.079 58 I CA 0.258 61.549 61.300 -0.016 0.000 1.398 58 I CB 0.086 38.085 38.000 -0.002 0.000 1.403 58 I HN 0.334 nan 8.210 nan 0.000 0.530 59 T N 4.285 118.723 114.554 -0.194 0.000 2.922 59 T HA 0.647 4.996 4.350 -0.001 0.000 0.285 59 T C -0.725 173.651 174.700 -0.540 0.000 1.005 59 T CA -0.505 61.464 62.100 -0.218 0.000 1.061 59 T CB 1.285 70.083 68.868 -0.116 0.000 1.007 59 T HN 0.297 nan 8.240 nan 0.000 0.502 60 Y N 0.001 120.104 120.300 -0.329 0.000 2.492 60 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 60 Y C -1.059 174.540 175.900 -0.502 0.000 0.997 60 Y CA -1.247 56.782 58.100 -0.119 0.000 1.025 60 Y CB 2.097 40.732 38.460 0.292 0.000 1.263 60 Y HN 0.734 nan 8.280 nan 0.000 0.454 61 Y N 1.659 122.034 120.300 0.125 0.000 2.552 61 Y HA 0.526 5.076 4.550 -0.000 0.000 0.337 61 Y C -2.647 173.118 175.900 -0.225 0.000 1.094 61 Y CA -2.317 55.625 58.100 -0.263 0.000 1.028 61 Y CB 1.901 40.281 38.460 -0.134 0.000 1.321 61 Y HN 0.337 nan 8.280 nan 0.000 0.456 62 P HA 0.191 nan 4.420 nan 0.000 0.282 62 P C -0.198 177.098 177.300 -0.006 0.000 1.259 62 P CA -0.276 62.825 63.100 0.003 0.000 0.826 62 P CB 1.559 33.252 31.700 -0.011 0.000 1.064 63 D N 0.394 120.812 120.400 0.030 0.000 2.149 63 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 63 D C 1.838 178.090 176.300 -0.080 0.000 1.001 63 D CA 2.082 56.073 54.000 -0.014 0.000 0.849 63 D CB -0.598 40.206 40.800 0.008 0.000 0.939 63 D HN 0.489 nan 8.370 nan 0.000 0.449 64 S N 0.079 115.729 115.700 -0.084 0.000 2.488 64 S HA -0.136 4.334 4.470 -0.001 0.000 0.246 64 S C 1.830 176.264 174.600 -0.277 0.000 0.992 64 S CA 1.425 59.544 58.200 -0.136 0.000 0.963 64 S CB -0.256 62.889 63.200 -0.092 0.000 0.754 64 S HN 0.303 nan 8.310 nan 0.000 0.519 65 V N -4.406 115.308 119.914 -0.334 0.000 3.392 65 V HA 0.696 4.815 4.120 -0.001 0.000 0.294 65 V C 1.976 177.788 176.094 -0.471 0.000 1.561 65 V CA 0.061 61.998 62.300 -0.606 0.000 1.056 65 V CB -0.695 30.619 31.823 -0.849 0.000 0.882 65 V HN 0.341 nan 8.190 nan 0.000 0.440 66 A N 2.142 124.784 122.820 -0.297 0.000 1.942 66 A HA -0.239 4.081 4.320 -0.001 0.000 0.227 66 A C 2.071 179.428 177.584 -0.378 0.000 1.445 66 A CA 3.095 54.969 52.037 -0.271 0.000 0.704 66 A CB -1.382 17.543 19.000 -0.125 0.000 0.841 66 A HN 1.439 nan 8.150 nan 0.000 0.495 67 G N -2.918 105.711 108.800 -0.285 0.000 3.519 67 G HA2 0.355 4.315 3.960 -0.001 0.000 0.269 67 G HA3 0.355 4.315 3.960 -0.001 0.000 0.269 67 G C 1.191 175.975 174.900 -0.194 0.000 1.028 67 G CA 0.421 45.382 45.100 -0.232 0.000 0.809 67 G HN 0.531 nan 8.290 nan 0.000 0.521 68 R N -0.682 119.680 120.500 -0.229 0.000 2.250 68 R HA 0.331 4.670 4.340 -0.001 0.000 0.194 68 R C -0.015 176.397 176.300 0.187 0.000 0.927 68 R CA 0.042 56.093 56.100 -0.083 0.000 1.052 68 R CB 0.470 30.670 30.300 -0.167 0.000 1.055 68 R HN 0.297 nan 8.270 nan 0.000 0.537 69 F N 0.890 120.691 119.950 -0.248 0.000 2.480 69 F HA 0.399 4.926 4.527 -0.001 0.000 0.329 69 F C 0.046 175.686 175.800 -0.267 0.000 1.091 69 F CA -1.076 56.793 58.000 -0.218 0.000 0.972 69 F CB 2.372 41.281 39.000 -0.152 0.000 1.150 69 F HN -0.241 nan 8.300 nan 0.000 0.467 70 T N 4.062 118.665 114.554 0.082 0.000 2.881 70 T HA 0.364 4.713 4.350 -0.001 0.000 0.291 70 T C -0.727 174.120 174.700 0.245 0.000 0.990 70 T CA -0.436 61.755 62.100 0.151 0.000 0.976 70 T CB 1.721 70.628 68.868 0.065 0.000 0.970 70 T HN 0.434 nan 8.240 nan 0.000 0.438 71 I N 3.767 124.591 120.570 0.424 0.000 2.359 71 I HA 0.677 4.846 4.170 -0.001 0.000 0.294 71 I C -0.139 176.146 176.117 0.280 0.000 0.987 71 I CA -0.018 61.482 61.300 0.333 0.000 1.225 71 I CB 0.734 38.934 38.000 0.334 0.000 1.366 71 I HN 0.775 nan 8.210 nan 0.000 0.466 72 S N 7.162 123.043 115.700 0.300 0.000 2.607 72 S HA 0.647 5.117 4.470 -0.001 0.000 0.273 72 S C -0.909 173.871 174.600 0.300 0.000 1.148 72 S CA -0.975 57.385 58.200 0.267 0.000 0.833 72 S CB 2.109 65.449 63.200 0.235 0.000 1.130 72 S HN 0.836 nan 8.310 nan 0.000 0.470 73 R N 0.300 120.945 120.500 0.241 0.000 2.686 73 R HA 0.495 4.835 4.340 -0.001 0.000 0.286 73 R C -1.998 174.436 176.300 0.223 0.000 0.969 73 R CA -0.421 55.804 56.100 0.209 0.000 0.898 73 R CB 1.639 32.032 30.300 0.155 0.000 1.183 73 R HN 0.759 nan 8.270 nan 0.000 0.456 74 D N 2.889 123.419 120.400 0.217 0.000 2.472 74 D HA 0.155 4.795 4.640 -0.001 0.000 0.234 74 D C -0.137 176.250 176.300 0.146 0.000 1.088 74 D CA -0.375 53.744 54.000 0.198 0.000 0.882 74 D CB 0.844 41.792 40.800 0.247 0.000 1.037 74 D HN 0.513 nan 8.370 nan 0.000 0.520 75 N N 2.262 121.036 118.700 0.122 0.000 2.364 75 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 75 N C 1.655 177.201 175.510 0.059 0.000 1.022 75 N CA 0.570 53.676 53.050 0.093 0.000 0.883 75 N CB 0.474 39.007 38.487 0.076 0.000 0.965 75 N HN 0.298 nan 8.380 nan 0.000 0.438 76 V N 0.819 120.769 119.914 0.060 0.000 2.273 76 V HA -0.069 4.051 4.120 -0.001 0.000 0.242 76 V C 2.156 178.265 176.094 0.026 0.000 1.035 76 V CA 1.318 63.641 62.300 0.038 0.000 1.013 76 V CB -0.279 31.569 31.823 0.042 0.000 0.652 76 V HN 0.123 nan 8.190 nan 0.000 0.452 77 R N -0.105 120.420 120.500 0.042 0.000 2.299 77 R HA 0.087 4.427 4.340 -0.001 0.000 0.197 77 R C 0.576 176.871 176.300 -0.008 0.000 0.971 77 R CA 0.420 56.534 56.100 0.024 0.000 1.030 77 R CB -0.171 30.161 30.300 0.054 0.000 0.932 77 R HN 0.611 nan 8.270 nan 0.000 0.477 78 N N 0.489 119.193 118.700 0.007 0.000 2.699 78 N HA -0.172 4.568 4.740 -0.001 0.000 0.257 78 N C -1.540 173.984 175.510 0.024 0.000 1.077 78 N CA 0.527 53.553 53.050 -0.040 0.000 0.702 78 N CB -0.812 37.536 38.487 -0.232 0.000 0.886 78 N HN 0.191 nan 8.380 nan 0.000 0.549 79 I N 0.772 121.425 120.570 0.139 0.000 2.545 79 I HA 0.378 4.548 4.170 -0.001 0.000 0.292 79 I C 0.006 176.086 176.117 -0.062 0.000 1.040 79 I CA -0.871 60.445 61.300 0.027 0.000 1.068 79 I CB 1.855 39.702 38.000 -0.256 0.000 1.251 79 I HN 0.065 nan 8.210 nan 0.000 0.424 80 L N 6.012 127.170 121.223 -0.109 0.000 2.309 80 L HA 0.533 4.873 4.340 -0.001 0.000 0.282 80 L C -1.391 175.433 176.870 -0.076 0.000 1.036 80 L CA -0.488 54.252 54.840 -0.167 0.000 0.806 80 L CB 1.543 43.330 42.059 -0.452 0.000 1.220 80 L HN 0.530 nan 8.230 nan 0.000 0.429 81 Y N 3.902 124.408 120.300 0.343 0.000 2.499 81 Y HA 0.472 5.021 4.550 -0.000 0.000 0.347 81 Y C -0.320 175.712 175.900 0.220 0.000 0.987 81 Y CA -0.889 57.382 58.100 0.284 0.000 1.044 81 Y CB 2.425 40.968 38.460 0.138 0.000 1.245 81 Y HN 0.301 nan 8.280 nan 0.000 0.461 82 L N 3.700 124.941 121.223 0.031 0.000 2.471 82 L HA 0.343 4.682 4.340 -0.001 0.000 0.263 82 L C -1.312 175.330 176.870 -0.380 0.000 0.985 82 L CA -0.639 53.937 54.840 -0.440 0.000 0.868 82 L CB 1.478 42.670 42.059 -1.445 0.000 1.203 82 L HN 0.716 nan 8.230 nan 0.000 0.429 83 Q N 4.814 124.481 119.800 -0.221 0.000 2.314 83 Q HA 0.458 4.798 4.340 -0.001 0.000 0.257 83 Q C -1.161 174.656 176.000 -0.305 0.000 0.975 83 Q CA 0.307 55.977 55.803 -0.221 0.000 0.933 83 Q CB 1.128 29.795 28.738 -0.119 0.000 1.195 83 Q HN 0.596 nan 8.270 nan 0.000 0.426 84 M N 2.446 121.797 119.600 -0.415 0.000 2.294 84 M HA 0.520 4.999 4.480 -0.001 0.000 0.335 84 M C -0.648 175.560 176.300 -0.152 0.000 1.079 84 M CA -0.500 54.502 55.300 -0.497 0.000 0.982 84 M CB 2.160 34.218 32.600 -0.904 0.000 1.651 84 M HN 0.525 nan 8.290 nan 0.000 0.437 85 S N 0.360 116.094 115.700 0.057 0.000 2.632 85 S HA 0.503 4.973 4.470 -0.001 0.000 0.289 85 S C -0.166 174.484 174.600 0.084 0.000 1.115 85 S CA -0.760 57.462 58.200 0.036 0.000 0.889 85 S CB 1.928 65.135 63.200 0.011 0.000 1.116 85 S HN 0.789 nan 8.310 nan 0.000 0.486 86 S N 0.671 116.390 115.700 0.031 0.000 3.628 86 S HA -0.147 4.323 4.470 -0.001 0.000 0.373 86 S C 0.032 174.665 174.600 0.055 0.000 0.968 86 S CA 0.113 58.327 58.200 0.024 0.000 1.215 86 S CB -1.669 61.531 63.200 0.001 0.000 0.912 86 S HN 0.553 nan 8.310 nan 0.000 0.495 87 L N 0.792 122.052 121.223 0.063 0.000 2.490 87 L HA 0.238 4.578 4.340 -0.001 0.000 0.274 87 L C 0.963 177.871 176.870 0.063 0.000 1.201 87 L CA 0.506 55.400 54.840 0.089 0.000 0.869 87 L CB 0.311 42.395 42.059 0.042 0.000 1.123 87 L HN 0.286 nan 8.230 nan 0.000 0.484 88 R N 0.356 120.904 120.500 0.079 0.000 2.732 88 R HA 0.204 4.543 4.340 -0.001 0.000 0.278 88 R C 1.155 177.499 176.300 0.073 0.000 0.976 88 R CA -0.137 55.996 56.100 0.055 0.000 0.963 88 R CB 1.727 32.046 30.300 0.032 0.000 1.150 88 R HN 0.707 nan 8.270 nan 0.000 0.478 89 S N 0.769 116.506 115.700 0.062 0.000 2.420 89 S HA -0.255 4.214 4.470 -0.001 0.000 0.237 89 S C 1.284 175.936 174.600 0.087 0.000 1.023 89 S CA 1.677 59.923 58.200 0.077 0.000 0.991 89 S CB -0.360 62.880 63.200 0.066 0.000 0.792 89 S HN 0.816 nan 8.310 nan 0.000 0.488 90 E N 1.075 121.319 120.200 0.073 0.000 2.418 90 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 90 E C 0.584 177.247 176.600 0.105 0.000 1.026 90 E CA 0.958 57.402 56.400 0.072 0.000 0.862 90 E CB -0.323 29.404 29.700 0.045 0.000 0.799 90 E HN 0.477 nan 8.360 nan 0.000 0.518 91 D N 1.290 121.779 120.400 0.148 0.000 2.340 91 D HA -0.002 4.638 4.640 -0.001 0.000 0.220 91 D C -0.094 176.371 176.300 0.276 0.000 1.039 91 D CA 0.384 54.538 54.000 0.255 0.000 0.866 91 D CB 0.230 41.229 40.800 0.332 0.000 0.913 91 D HN 0.047 nan 8.370 nan 0.000 0.523 92 T N 1.511 116.172 114.554 0.179 0.000 2.829 92 T HA 0.413 4.763 4.350 -0.001 0.000 0.293 92 T C 0.248 175.030 174.700 0.137 0.000 0.970 92 T CA 0.096 62.293 62.100 0.161 0.000 1.168 92 T CB 0.773 69.713 68.868 0.121 0.000 0.911 92 T HN 0.168 nan 8.240 nan 0.000 0.535 93 A N 3.646 126.565 122.820 0.165 0.000 2.410 93 A HA 0.592 4.911 4.320 -0.001 0.000 0.300 93 A C -1.720 175.881 177.584 0.029 0.000 1.077 93 A CA -0.828 51.222 52.037 0.022 0.000 0.610 93 A CB 0.666 19.561 19.000 -0.176 0.000 1.371 93 A HN 0.665 nan 8.150 nan 0.000 0.510 94 L N 1.179 122.337 121.223 -0.110 0.000 2.264 94 L HA 0.498 4.838 4.340 -0.001 0.000 0.289 94 L C -1.457 175.239 176.870 -0.289 0.000 1.044 94 L CA -0.414 54.326 54.840 -0.166 0.000 0.807 94 L CB 0.760 42.663 42.059 -0.261 0.000 1.192 94 L HN 0.728 nan 8.230 nan 0.000 0.425 95 Y N 3.536 123.728 120.300 -0.181 0.000 2.328 95 Y HA 0.342 4.891 4.550 -0.000 0.000 0.337 95 Y C -0.472 175.451 175.900 0.038 0.000 1.008 95 Y CA -0.244 57.855 58.100 -0.002 0.000 1.129 95 Y CB 0.954 39.430 38.460 0.026 0.000 1.185 95 Y HN 0.325 nan 8.280 nan 0.000 0.476 96 Y N 1.560 122.074 120.300 0.356 0.000 2.387 96 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 96 Y C 0.038 176.040 175.900 0.169 0.000 1.067 96 Y CA -1.003 57.246 58.100 0.250 0.000 1.114 96 Y CB 1.418 39.933 38.460 0.092 0.000 1.208 96 Y HN 0.602 nan 8.280 nan 0.000 0.458 97 c N 3.257 121.899 118.600 0.069 0.000 2.350 97 c HA 0.946 5.515 4.570 -0.001 0.000 0.348 97 c C -0.245 173.763 174.090 -0.137 0.000 1.260 97 c CA -0.194 55.824 56.329 -0.518 0.000 1.966 97 c CB -1.237 40.917 42.510 -0.594 0.000 2.380 97 c HN 0.890 nan 8.230 nan 0.000 0.535 98 A N 5.768 128.467 122.820 -0.202 0.000 2.574 98 A HA 0.767 5.087 4.320 -0.001 0.000 0.297 98 A C -1.035 176.515 177.584 -0.057 0.000 1.062 98 A CA -0.507 51.529 52.037 -0.001 0.000 0.686 98 A CB 1.224 20.311 19.000 0.145 0.000 1.285 98 A HN 0.771 nan 8.150 nan 0.000 0.403 99 R N 1.698 122.198 120.500 -0.000 0.000 2.278 99 R HA 0.373 4.713 4.340 -0.001 0.000 0.322 99 R C 0.835 177.122 176.300 -0.022 0.000 1.058 99 R CA 0.288 56.348 56.100 -0.066 0.000 0.991 99 R CB 0.523 30.741 30.300 -0.137 0.000 1.140 99 R HN 1.028 nan 8.270 nan 0.000 0.518 100 G N 2.555 111.348 108.800 -0.011 0.000 2.712 100 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.212 100 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.212 100 G C 0.263 175.149 174.900 -0.025 0.000 1.142 100 G CA -0.048 45.053 45.100 0.001 0.000 0.789 100 G HN 0.523 nan 8.290 nan 0.000 0.535 101 Q N -0.190 119.592 119.800 -0.030 0.000 2.373 101 Q HA 0.428 4.767 4.340 -0.001 0.000 0.255 101 Q C 1.340 177.325 176.000 -0.024 0.000 0.980 101 Q CA 0.108 55.906 55.803 -0.008 0.000 0.882 101 Q CB 1.176 29.951 28.738 0.061 0.000 1.249 101 Q HN 0.243 nan 8.270 nan 0.000 0.438 102 G N 2.094 110.886 108.800 -0.014 0.000 2.686 102 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.329 102 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.329 102 G C 0.051 174.913 174.900 -0.063 0.000 1.187 102 G CA 0.348 45.434 45.100 -0.024 0.000 0.965 102 G HN 0.593 nan 8.290 nan 0.000 0.549 103 R N 2.721 123.164 120.500 -0.094 0.000 2.204 103 R HA 0.462 4.802 4.340 -0.001 0.000 0.341 103 R C -2.511 173.621 176.300 -0.280 0.000 1.035 103 R CA -1.813 54.170 56.100 -0.196 0.000 0.887 103 R CB 0.346 30.511 30.300 -0.226 0.000 1.114 103 R HN 0.247 nan 8.270 nan 0.000 0.473 104 P HA 0.019 nan 4.420 nan 0.000 0.266 104 P C -1.331 175.666 177.300 -0.505 0.000 1.195 104 P CA 0.405 63.395 63.100 -0.185 0.000 0.768 104 P CB 0.211 31.939 31.700 0.046 0.000 0.838 105 Y N 2.004 122.171 120.300 -0.222 0.000 2.457 105 Y HA 0.596 5.146 4.550 -0.001 0.000 0.343 105 Y C -0.607 175.233 175.900 -0.099 0.000 0.994 105 Y CA 0.059 57.948 58.100 -0.352 0.000 1.031 105 Y CB 1.518 39.833 38.460 -0.241 0.000 1.246 105 Y HN 0.518 nan 8.280 nan 0.000 0.449 106 W N 1.209 122.576 121.300 0.113 0.000 3.137 106 W HA 0.841 5.501 4.660 -0.000 0.000 0.324 106 W C -0.539 176.041 176.519 0.102 0.000 1.253 106 W CA -1.792 55.579 57.345 0.043 0.000 1.183 106 W CB 0.418 29.828 29.460 -0.084 0.000 1.424 106 W HN 0.752 nan 8.180 nan 0.000 0.566 107 G N 0.373 109.430 108.800 0.428 0.000 2.510 107 G HA2 0.245 4.205 3.960 -0.001 0.000 0.280 107 G HA3 0.245 4.205 3.960 -0.001 0.000 0.280 107 G C 0.218 175.410 174.900 0.487 0.000 1.386 107 G CA -0.490 44.816 45.100 0.344 0.000 1.047 107 G HN 0.570 nan 8.290 nan 0.000 0.527 108 Q N -0.423 119.574 119.800 0.328 0.000 2.378 108 Q HA 0.166 4.506 4.340 -0.001 0.000 0.205 108 Q C 1.254 177.407 176.000 0.256 0.000 0.954 108 Q CA 0.957 56.947 55.803 0.311 0.000 0.901 108 Q CB 0.054 28.896 28.738 0.174 0.000 0.981 108 Q HN 1.082 nan 8.270 nan 0.000 0.483 109 G N 0.522 109.403 108.800 0.135 0.000 2.692 109 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.686 109 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.686 109 G C -0.775 174.071 174.900 -0.089 0.000 1.243 109 G CA -0.086 44.866 45.100 -0.247 0.000 0.782 109 G HN 0.102 nan 8.290 nan 0.000 0.625 110 T N -0.034 114.484 114.554 -0.059 0.000 2.848 110 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 110 T C 0.288 174.993 174.700 0.009 0.000 0.995 110 T CA 0.549 62.652 62.100 0.005 0.000 0.970 110 T CB 1.442 70.345 68.868 0.059 0.000 0.976 110 T HN 1.479 nan 8.240 nan 0.000 0.441 111 S N 3.173 118.869 115.700 -0.006 0.000 2.499 111 S HA 0.545 5.015 4.470 -0.001 0.000 0.275 111 S C -0.471 174.142 174.600 0.022 0.000 1.257 111 S CA -0.484 57.722 58.200 0.011 0.000 1.050 111 S CB 0.132 63.320 63.200 -0.020 0.000 0.937 111 S HN 0.568 nan 8.310 nan 0.000 0.490 112 V N 5.881 125.841 119.914 0.077 0.000 2.376 112 V HA 0.372 4.492 4.120 -0.001 0.000 0.287 112 V C -0.130 176.003 176.094 0.065 0.000 1.015 112 V CA -0.622 61.695 62.300 0.028 0.000 0.834 112 V CB 1.638 33.426 31.823 -0.059 0.000 1.001 112 V HN 0.919 nan 8.190 nan 0.000 0.428 113 T N 4.641 119.216 114.554 0.035 0.000 2.756 113 T HA 0.446 4.795 4.350 -0.001 0.000 0.290 113 T C -0.165 174.583 174.700 0.080 0.000 0.985 113 T CA -0.334 61.803 62.100 0.062 0.000 0.955 113 T CB 1.475 70.365 68.868 0.037 0.000 0.930 113 T HN 0.281 nan 8.240 nan 0.000 0.451 114 V N 3.653 123.628 119.914 0.101 0.000 2.288 114 V HA 0.601 4.721 4.120 -0.001 0.000 0.266 114 V C 0.184 176.351 176.094 0.121 0.000 1.048 114 V CA -0.255 62.100 62.300 0.092 0.000 0.842 114 V CB 0.696 32.568 31.823 0.081 0.000 1.064 114 V HN 0.901 nan 8.190 nan 0.000 0.472 115 S N 2.930 118.710 115.700 0.134 0.000 2.579 115 S HA 0.770 5.239 4.470 -0.001 0.000 0.272 115 S C 0.588 175.224 174.600 0.061 0.000 1.141 115 S CA 0.317 58.598 58.200 0.136 0.000 0.843 115 S CB 2.208 65.601 63.200 0.321 0.000 1.122 115 S HN 0.733 nan 8.310 nan 0.000 0.468 116 A N 1.580 124.392 122.820 -0.014 0.000 2.252 116 A HA 0.716 5.036 4.320 -0.001 0.000 0.213 116 A C 0.964 178.486 177.584 -0.103 0.000 1.188 116 A CA 0.590 52.603 52.037 -0.040 0.000 0.863 116 A CB -0.502 18.472 19.000 -0.043 0.000 0.893 116 A HN 1.187 nan 8.150 nan 0.000 0.495 117 A N 0.713 123.390 122.820 -0.239 0.000 2.462 117 A HA 0.465 4.784 4.320 -0.001 0.000 0.243 117 A C -0.140 177.293 177.584 -0.251 0.000 1.076 117 A CA -0.117 51.663 52.037 -0.427 0.000 0.773 117 A CB 0.008 18.371 19.000 -1.062 0.000 1.010 117 A HN 0.292 nan 8.150 nan 0.000 0.493 118 K N 1.448 121.760 120.400 -0.146 0.000 2.276 118 K HA 0.338 4.658 4.320 -0.001 0.000 0.283 118 K C 0.647 177.333 176.600 0.143 0.000 1.044 118 K CA 0.195 56.490 56.287 0.012 0.000 0.944 118 K CB 0.736 33.241 32.500 0.009 0.000 1.012 118 K HN 0.706 nan 8.250 nan 0.000 0.472 119 T N 0.981 115.676 114.554 0.235 0.000 2.793 119 T HA 0.071 4.421 4.350 -0.001 0.000 0.289 119 T C -0.196 174.662 174.700 0.263 0.000 0.956 119 T CA -0.222 62.077 62.100 0.332 0.000 1.177 119 T CB -0.277 68.733 68.868 0.236 0.000 0.897 119 T HN 0.442 nan 8.240 nan 0.000 0.533 120 T N 8.674 123.419 114.554 0.318 0.000 2.792 120 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 120 T C -2.494 172.322 174.700 0.194 0.000 0.990 120 T CA -1.151 61.078 62.100 0.215 0.000 0.960 120 T CB 1.741 70.712 68.868 0.172 0.000 0.939 120 T HN 0.590 nan 8.240 nan 0.000 0.439 121 P HA 0.238 nan 4.420 nan 0.000 0.272 121 P C -2.734 174.530 177.300 -0.059 0.000 1.230 121 P CA -1.503 61.612 63.100 0.026 0.000 0.788 121 P CB -0.136 31.595 31.700 0.051 0.000 0.949 122 P HA 0.147 nan 4.420 nan 0.000 0.282 122 P C -0.589 176.619 177.300 -0.154 0.000 1.249 122 P CA -0.206 62.797 63.100 -0.161 0.000 0.806 122 P CB 0.715 32.144 31.700 -0.452 0.000 0.984 123 S N 0.919 116.525 115.700 -0.157 0.000 2.442 123 S HA 0.383 4.852 4.470 -0.001 0.000 0.297 123 S C -0.041 174.239 174.600 -0.533 0.000 1.131 123 S CA -0.582 57.426 58.200 -0.320 0.000 1.092 123 S CB 0.727 63.751 63.200 -0.294 0.000 0.998 123 S HN 0.201 nan 8.310 nan 0.000 0.478 124 V N 4.530 124.120 119.914 -0.541 0.000 2.417 124 V HA 0.448 4.568 4.120 -0.001 0.000 0.291 124 V C -1.394 174.402 176.094 -0.495 0.000 1.024 124 V CA -0.675 61.355 62.300 -0.451 0.000 0.861 124 V CB 0.705 32.379 31.823 -0.248 0.000 0.985 124 V HN 0.779 nan 8.190 nan 0.000 0.436 125 Y N 5.696 126.006 120.300 0.017 0.000 2.331 125 Y HA 0.489 5.039 4.550 -0.001 0.000 0.334 125 Y C -2.187 173.742 175.900 0.048 0.000 0.960 125 Y CA -3.404 54.715 58.100 0.033 0.000 1.130 125 Y CB 1.781 40.266 38.460 0.041 0.000 1.164 125 Y HN 0.440 nan 8.280 nan 0.000 0.458 126 P HA 0.227 nan 4.420 nan 0.000 0.271 126 P C -0.755 176.656 177.300 0.186 0.000 1.226 126 P CA -0.009 63.193 63.100 0.169 0.000 0.765 126 P CB 1.147 32.937 31.700 0.150 0.000 0.835 127 A N 3.442 126.378 122.820 0.194 0.000 2.341 127 A HA 0.642 4.962 4.320 -0.001 0.000 0.326 127 A C 0.104 177.788 177.584 0.167 0.000 1.402 127 A CA -0.472 51.666 52.037 0.169 0.000 0.957 127 A CB -0.006 19.092 19.000 0.164 0.000 1.151 127 A HN 0.643 nan 8.150 nan 0.000 0.533 128 A N 3.619 126.540 122.820 0.169 0.000 2.430 128 A HA 0.903 5.223 4.320 -0.001 0.000 0.300 128 A C -1.028 176.667 177.584 0.186 0.000 1.124 128 A CA -1.252 50.911 52.037 0.210 0.000 0.766 128 A CB 0.440 19.625 19.000 0.307 0.000 1.328 128 A HN 0.592 nan 8.150 nan 0.000 0.424 129 P HA 0.241 nan 4.420 nan 0.000 0.202 129 P C 1.075 178.460 177.300 0.143 0.000 1.189 129 P CA 1.786 64.992 63.100 0.177 0.000 0.921 129 P CB -0.186 31.649 31.700 0.225 0.000 0.756 130 G N -0.161 108.728 108.800 0.149 0.000 2.785 130 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.218 130 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.218 130 G C -0.628 174.301 174.900 0.050 0.000 1.251 130 G CA -0.170 44.976 45.100 0.078 0.000 1.129 130 G HN 0.953 nan 8.290 nan 0.000 0.573 131 C N -0.758 118.564 119.300 0.037 0.000 2.397 131 C HA 0.945 5.404 4.460 -0.001 0.000 0.325 131 C C 1.094 176.100 174.990 0.027 0.000 1.201 131 C CA 0.570 59.603 59.018 0.025 0.000 1.377 131 C CB 0.583 28.329 27.740 0.011 0.000 2.038 131 C HN 2.938 nan 8.230 nan 0.000 0.457 132 G N 2.840 111.658 108.800 0.029 0.000 2.321 132 G HA2 0.104 4.064 3.960 -0.001 0.000 0.174 132 G HA3 0.104 4.064 3.960 -0.001 0.000 0.174 132 G C -0.888 174.030 174.900 0.029 0.000 1.008 132 G CA 0.280 45.395 45.100 0.025 0.000 0.739 132 G HN 0.796 nan 8.290 nan 0.000 0.502 133 D N -0.712 119.711 120.400 0.039 0.000 2.664 133 D HA 0.563 5.202 4.640 -0.001 0.000 0.292 133 D C -0.238 176.091 176.300 0.047 0.000 1.214 133 D CA -0.396 53.628 54.000 0.040 0.000 0.932 133 D CB 0.487 41.312 40.800 0.043 0.000 1.420 133 D HN -0.018 nan 8.370 nan 0.000 0.471 134 T N 0.754 115.334 114.554 0.043 0.000 2.871 134 T HA 0.372 4.721 4.350 -0.001 0.000 0.296 134 T C -0.410 174.330 174.700 0.066 0.000 0.998 134 T CA 0.386 62.513 62.100 0.045 0.000 1.162 134 T CB 0.099 68.987 68.868 0.034 0.000 0.947 134 T HN 0.223 nan 8.240 nan 0.000 0.536 135 T N 3.171 117.770 114.554 0.075 0.000 3.077 135 T HA 0.584 4.934 4.350 -0.001 0.000 0.359 135 T C 0.442 175.199 174.700 0.095 0.000 1.108 135 T CA -0.739 61.429 62.100 0.114 0.000 1.170 135 T CB 0.999 69.954 68.868 0.145 0.000 1.045 135 T HN 0.781 nan 8.240 nan 0.000 0.505 136 G N 0.680 109.525 108.800 0.075 0.000 3.085 136 G HA2 0.610 4.570 3.960 -0.001 0.000 0.264 136 G HA3 0.610 4.570 3.960 -0.001 0.000 0.264 136 G C -0.519 174.407 174.900 0.043 0.000 1.206 136 G CA -0.650 44.484 45.100 0.058 0.000 0.809 136 G HN 0.439 nan 8.290 nan 0.000 0.592 137 S N 0.033 115.749 115.700 0.027 0.000 2.673 137 S HA 0.317 4.787 4.470 -0.001 0.000 0.308 137 S C 0.546 175.141 174.600 -0.009 0.000 1.246 137 S CA 1.118 59.325 58.200 0.011 0.000 1.077 137 S CB -0.910 62.294 63.200 0.006 0.000 0.814 137 S HN 1.709 nan 8.310 nan 0.000 0.503 138 S N 1.786 117.469 115.700 -0.028 0.000 3.598 138 S HA -0.135 4.335 4.470 -0.001 0.000 0.602 138 S C -0.530 174.019 174.600 -0.085 0.000 0.614 138 S CA 0.351 58.510 58.200 -0.067 0.000 1.417 138 S CB -1.375 61.790 63.200 -0.059 0.000 0.922 138 S HN 1.140 nan 8.310 nan 0.000 0.924 139 V N 4.744 124.571 119.914 -0.145 0.000 2.472 139 V HA 0.811 4.931 4.120 -0.001 0.000 0.290 139 V C 0.669 176.606 176.094 -0.262 0.000 1.037 139 V CA 0.317 62.504 62.300 -0.190 0.000 0.908 139 V CB 1.952 33.608 31.823 -0.278 0.000 0.985 139 V HN 0.968 nan 8.190 nan 0.000 0.454 140 T N 6.351 120.791 114.554 -0.190 0.000 2.728 140 T HA 0.629 4.979 4.350 -0.001 0.000 0.296 140 T C -0.418 174.167 174.700 -0.191 0.000 0.940 140 T CA -0.475 61.516 62.100 -0.182 0.000 1.013 140 T CB 0.463 69.281 68.868 -0.083 0.000 0.912 140 T HN 0.524 nan 8.240 nan 0.000 0.484 141 L N 2.521 123.589 121.223 -0.258 0.000 2.331 141 L HA 0.939 5.279 4.340 -0.001 0.000 0.268 141 L C 0.787 177.629 176.870 -0.045 0.000 1.015 141 L CA -0.981 53.764 54.840 -0.158 0.000 0.807 141 L CB 1.976 43.905 42.059 -0.216 0.000 1.293 141 L HN 0.992 nan 8.230 nan 0.000 0.451 142 G N -0.638 108.291 108.800 0.215 0.000 2.523 142 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 142 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 142 G C -2.277 172.902 174.900 0.465 0.000 1.450 142 G CA -0.347 45.019 45.100 0.442 0.000 0.790 142 G HN 0.580 nan 8.290 nan 0.000 0.496 143 c N -0.081 118.769 118.600 0.417 0.000 2.441 143 c HA 0.699 5.269 4.570 -0.001 0.000 0.318 143 c C -0.364 173.822 174.090 0.161 0.000 1.222 143 c CA -0.591 55.843 56.329 0.176 0.000 1.474 143 c CB 0.722 43.192 42.510 -0.067 0.000 2.125 143 c HN 0.799 nan 8.230 nan 0.000 0.479 144 L N 4.833 126.143 121.223 0.145 0.000 2.265 144 L HA 0.701 5.041 4.340 -0.001 0.000 0.289 144 L C -0.589 176.322 176.870 0.069 0.000 1.033 144 L CA 0.209 55.143 54.840 0.157 0.000 0.814 144 L CB 1.035 43.235 42.059 0.235 0.000 1.203 144 L HN 0.510 nan 8.230 nan 0.000 0.423 145 V N 5.882 125.834 119.914 0.064 0.000 2.370 145 V HA 0.517 4.637 4.120 -0.001 0.000 0.279 145 V C 0.058 176.243 176.094 0.151 0.000 1.029 145 V CA -0.574 61.724 62.300 -0.004 0.000 0.870 145 V CB 1.159 32.930 31.823 -0.086 0.000 0.984 145 V HN 0.794 nan 8.190 nan 0.000 0.451 146 K N 2.687 123.154 120.400 0.111 0.000 2.443 146 K HA 0.638 4.958 4.320 -0.001 0.000 0.251 146 K C 0.735 177.457 176.600 0.203 0.000 0.972 146 K CA -0.048 56.360 56.287 0.202 0.000 0.833 146 K CB 1.936 34.566 32.500 0.218 0.000 1.317 146 K HN 0.852 nan 8.250 nan 0.000 0.441 147 G N 1.924 110.820 108.800 0.160 0.000 2.283 147 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 147 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 147 G C -0.677 174.306 174.900 0.138 0.000 1.029 147 G CA 1.249 46.413 45.100 0.107 0.000 0.840 147 G HN 0.539 nan 8.290 nan 0.000 0.505 148 Y N -2.425 117.899 120.300 0.040 0.000 2.420 148 Y HA 0.791 5.341 4.550 -0.001 0.000 0.334 148 Y C 0.652 176.692 175.900 0.234 0.000 1.094 148 Y CA -2.547 55.554 58.100 0.001 0.000 1.126 148 Y CB 0.988 39.263 38.460 -0.307 0.000 1.217 148 Y HN 0.036 nan 8.280 nan 0.000 0.462 149 F N 3.994 124.029 119.950 0.142 0.000 2.231 149 F HA 0.411 4.938 4.527 -0.000 0.000 0.267 149 F C -1.766 174.231 175.800 0.328 0.000 1.108 149 F CA -0.788 57.321 58.000 0.183 0.000 1.098 149 F CB -0.941 38.143 39.000 0.140 0.000 1.088 149 F HN 0.409 nan 8.300 nan 0.000 0.541 150 P HA -0.129 nan 4.420 nan 0.000 0.251 150 P C 0.311 177.571 177.300 -0.067 0.000 1.154 150 P CA 0.774 63.634 63.100 -0.401 0.000 0.805 150 P CB 0.145 31.768 31.700 -0.127 0.000 0.759 151 E N 5.126 125.077 120.200 -0.416 0.000 2.147 151 E HA -0.139 4.210 4.350 -0.001 0.000 0.199 151 E C -0.944 175.643 176.600 -0.022 0.000 1.005 151 E CA 0.496 56.618 56.400 -0.465 0.000 0.810 151 E CB -1.040 28.078 29.700 -0.970 0.000 0.736 151 E HN 0.481 nan 8.360 nan 0.000 0.460 152 P HA -0.036 nan 4.420 nan 0.000 0.259 152 P C -0.897 176.434 177.300 0.051 0.000 1.211 152 P CA 0.532 63.616 63.100 -0.027 0.000 0.810 152 P CB 1.059 32.709 31.700 -0.084 0.000 0.815 153 V N 4.188 124.124 119.914 0.035 0.000 3.007 153 V HA 0.543 4.663 4.120 -0.001 0.000 0.311 153 V C -0.782 175.278 176.094 -0.057 0.000 1.120 153 V CA -0.333 61.951 62.300 -0.027 0.000 0.980 153 V CB 2.943 34.598 31.823 -0.280 0.000 1.033 153 V HN 0.486 nan 8.190 nan 0.000 0.429 154 T N 4.573 119.083 114.554 -0.073 0.000 2.841 154 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 154 T C -0.845 173.800 174.700 -0.092 0.000 0.991 154 T CA -0.361 61.702 62.100 -0.061 0.000 0.966 154 T CB 1.473 70.314 68.868 -0.046 0.000 0.962 154 T HN 0.519 nan 8.240 nan 0.000 0.438 155 V N 3.763 123.632 119.914 -0.076 0.000 2.435 155 V HA 0.666 4.786 4.120 -0.001 0.000 0.290 155 V C 0.092 176.123 176.094 -0.104 0.000 1.030 155 V CA -0.554 61.667 62.300 -0.131 0.000 0.881 155 V CB 1.630 33.403 31.823 -0.084 0.000 0.983 155 V HN 1.025 nan 8.190 nan 0.000 0.445 156 T N 3.401 117.830 114.554 -0.208 0.000 2.916 156 T HA 0.479 4.828 4.350 -0.001 0.000 0.298 156 T C -1.324 173.247 174.700 -0.215 0.000 1.031 156 T CA -0.406 61.635 62.100 -0.099 0.000 0.993 156 T CB 1.236 70.070 68.868 -0.056 0.000 1.045 156 T HN 0.565 nan 8.240 nan 0.000 0.454 157 W N 2.648 123.934 121.300 -0.024 0.000 2.294 157 W HA 0.420 5.080 4.660 -0.001 0.000 0.314 157 W C 0.590 177.097 176.519 -0.020 0.000 1.044 157 W CA -0.783 56.548 57.345 -0.023 0.000 1.284 157 W CB 0.311 29.751 29.460 -0.032 0.000 1.231 157 W HN 0.682 nan 8.180 nan 0.000 0.419 158 N N 2.056 120.846 118.700 0.150 0.000 2.677 158 N HA -0.303 4.437 4.740 -0.001 0.000 0.249 158 N C 0.856 176.411 175.510 0.075 0.000 1.073 158 N CA 1.908 55.017 53.050 0.097 0.000 0.737 158 N CB -1.473 37.081 38.487 0.113 0.000 0.999 158 N HN 0.695 nan 8.380 nan 0.000 0.543 159 S N -3.505 112.235 115.700 0.067 0.000 3.405 159 S HA -0.159 4.311 4.470 -0.001 0.000 0.378 159 S C 0.541 175.170 174.600 0.049 0.000 1.012 159 S CA 0.960 59.190 58.200 0.049 0.000 1.144 159 S CB -1.673 61.542 63.200 0.025 0.000 0.903 159 S HN 1.242 nan 8.310 nan 0.000 0.470 160 G N -1.013 107.826 108.800 0.066 0.000 2.167 160 G HA2 0.700 4.659 3.960 -0.001 0.000 0.300 160 G HA3 0.700 4.659 3.960 -0.001 0.000 0.300 160 G C -0.169 174.752 174.900 0.035 0.000 1.842 160 G CA 0.209 45.334 45.100 0.041 0.000 1.035 160 G HN 1.686 nan 8.290 nan 0.000 0.489 165 S N 2.262 117.824 115.700 -0.229 0.000 3.009 165 S HA 0.309 4.778 4.470 -0.001 0.000 0.243 165 S C 0.246 174.565 174.600 -0.468 0.000 1.012 165 S CA 0.078 58.081 58.200 -0.327 0.000 1.113 165 S CB -0.776 62.257 63.200 -0.278 0.000 0.827 165 S HN 0.371 nan 8.310 nan 0.000 0.495 166 V N 1.688 121.356 119.914 -0.410 0.000 2.644 166 V HA 0.400 4.519 4.120 -0.001 0.000 0.295 166 V C -0.293 175.591 176.094 -0.351 0.000 1.053 166 V CA -0.564 61.505 62.300 -0.385 0.000 0.987 166 V CB 1.271 32.984 31.823 -0.185 0.000 1.006 166 V HN 0.492 nan 8.190 nan 0.000 0.472 167 H N 1.132 120.086 119.070 -0.194 0.000 3.177 167 H HA 0.352 4.908 4.556 -0.001 0.000 0.314 167 H C -0.732 174.347 175.328 -0.416 0.000 1.059 167 H CA -0.501 55.349 56.048 -0.330 0.000 1.515 167 H CB 1.352 30.907 29.762 -0.345 0.000 1.672 167 H HN 0.639 nan 8.280 nan 0.000 0.514 168 T N 4.435 118.859 114.554 -0.217 0.000 2.743 168 T HA 0.234 4.584 4.350 -0.001 0.000 0.292 168 T C -0.122 174.406 174.700 -0.288 0.000 0.972 168 T CA -0.519 61.506 62.100 -0.126 0.000 0.967 168 T CB 0.139 69.022 68.868 0.026 0.000 0.926 168 T HN 0.197 nan 8.240 nan 0.000 0.459 169 F N 3.333 123.343 119.950 0.100 0.000 2.371 169 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 169 F C -1.716 174.130 175.800 0.077 0.000 1.107 169 F CA -2.628 55.414 58.000 0.071 0.000 1.137 169 F CB -0.109 38.930 39.000 0.065 0.000 1.214 169 F HN 0.324 nan 8.300 nan 0.000 0.536 170 P HA 0.108 nan 4.420 nan 0.000 0.265 170 P C -0.927 176.485 177.300 0.186 0.000 1.193 170 P CA -0.172 63.022 63.100 0.157 0.000 0.765 170 P CB 0.425 32.202 31.700 0.128 0.000 0.823 171 A N 4.022 126.942 122.820 0.167 0.000 2.450 171 A HA 0.343 4.663 4.320 -0.001 0.000 0.255 171 A C -0.154 177.572 177.584 0.238 0.000 1.096 171 A CA -0.100 52.067 52.037 0.216 0.000 0.778 171 A CB -0.442 18.675 19.000 0.195 0.000 1.031 171 A HN 0.512 nan 8.150 nan 0.000 0.494 172 L N 2.369 123.728 121.223 0.227 0.000 2.325 172 L HA 0.428 4.768 4.340 -0.001 0.000 0.278 172 L C -0.423 176.520 176.870 0.122 0.000 1.023 172 L CA -1.029 53.912 54.840 0.168 0.000 0.811 172 L CB 1.524 43.643 42.059 0.100 0.000 1.249 172 L HN 0.598 nan 8.230 nan 0.000 0.431 173 L N 2.815 124.041 121.223 0.005 0.000 2.326 173 L HA 0.376 4.715 4.340 -0.001 0.000 0.278 173 L C -0.365 176.416 176.870 -0.149 0.000 1.092 173 L CA 0.458 55.138 54.840 -0.267 0.000 0.810 173 L CB 1.142 42.978 42.059 -0.371 0.000 1.153 173 L HN 0.661 nan 8.230 nan 0.000 0.439 174 Q N 2.828 122.528 119.800 -0.167 0.000 2.309 174 Q HA 0.343 4.683 4.340 -0.001 0.000 0.254 174 Q C -0.521 175.423 176.000 -0.094 0.000 0.938 174 Q CA -0.220 55.529 55.803 -0.090 0.000 0.789 174 Q CB 1.184 29.898 28.738 -0.041 0.000 1.313 174 Q HN 0.758 nan 8.270 nan 0.000 0.438 175 S N 2.696 118.347 115.700 -0.081 0.000 3.698 175 S HA -0.220 4.249 4.470 -0.001 0.000 0.338 175 S C 0.816 175.357 174.600 -0.098 0.000 1.089 175 S CA 1.194 59.351 58.200 -0.072 0.000 0.991 175 S CB -1.700 61.471 63.200 -0.048 0.000 0.909 175 S HN 1.489 nan 8.310 nan 0.000 0.485 176 G N -0.799 107.921 108.800 -0.134 0.000 2.184 176 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 176 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 176 G C -0.087 174.713 174.900 -0.167 0.000 0.975 176 G CA 0.552 45.556 45.100 -0.159 0.000 0.642 176 G HN 0.737 nan 8.290 nan 0.000 0.536 177 L N -0.466 120.648 121.223 -0.181 0.000 2.381 177 L HA 0.597 4.937 4.340 -0.001 0.000 0.268 177 L C -0.024 176.661 176.870 -0.307 0.000 0.997 177 L CA -1.457 53.289 54.840 -0.157 0.000 0.818 177 L CB 1.499 43.526 42.059 -0.053 0.000 1.310 177 L HN 0.051 nan 8.230 nan 0.000 0.416 178 Y N 0.818 120.943 120.300 -0.291 0.000 2.309 178 Y HA 0.368 4.917 4.550 -0.000 0.000 0.327 178 Y C 0.493 176.158 175.900 -0.392 0.000 1.172 178 Y CA 0.076 57.900 58.100 -0.460 0.000 1.280 178 Y CB 1.400 39.358 38.460 -0.837 0.000 1.234 178 Y HN 0.396 nan 8.280 nan 0.000 0.512 179 T N 5.034 119.645 114.554 0.094 0.000 2.952 179 T HA 0.678 5.027 4.350 -0.001 0.000 0.305 179 T C -0.734 174.125 174.700 0.264 0.000 1.064 179 T CA -0.909 61.324 62.100 0.221 0.000 1.008 179 T CB 1.175 70.126 68.868 0.138 0.000 1.078 179 T HN 0.638 nan 8.240 nan 0.000 0.459 180 M N 0.316 120.095 119.600 0.298 0.000 2.721 180 M HA 0.858 5.338 4.480 -0.001 0.000 0.271 180 M C -1.302 175.134 176.300 0.226 0.000 1.259 180 M CA -0.845 54.608 55.300 0.256 0.000 0.835 180 M CB 2.274 35.040 32.600 0.278 0.000 1.689 180 M HN 0.539 nan 8.290 nan 0.000 0.470 181 S N 0.193 116.054 115.700 0.268 0.000 2.627 181 S HA 0.886 5.356 4.470 -0.001 0.000 0.283 181 S C -1.006 173.855 174.600 0.434 0.000 1.127 181 S CA -0.684 57.690 58.200 0.289 0.000 0.863 181 S CB 1.888 65.215 63.200 0.212 0.000 1.121 181 S HN 0.987 nan 8.310 nan 0.000 0.479 182 S N 0.752 116.706 115.700 0.423 0.000 2.575 182 S HA 0.751 5.220 4.470 -0.001 0.000 0.278 182 S C -0.883 174.033 174.600 0.528 0.000 1.139 182 S CA -0.450 58.037 58.200 0.478 0.000 0.954 182 S CB 1.052 64.541 63.200 0.481 0.000 1.054 182 S HN 1.320 nan 8.310 nan 0.000 0.483 183 S N 2.687 118.590 115.700 0.339 0.000 2.600 183 S HA 0.898 5.367 4.470 -0.001 0.000 0.300 183 S C -0.841 173.552 174.600 -0.344 0.000 1.087 183 S CA -0.793 57.455 58.200 0.080 0.000 0.965 183 S CB 1.636 64.953 63.200 0.194 0.000 1.089 183 S HN 1.149 nan 8.310 nan 0.000 0.496 184 V N 1.031 120.570 119.914 -0.625 0.000 2.888 184 V HA 0.741 4.861 4.120 -0.001 0.000 0.309 184 V C -1.270 174.521 176.094 -0.505 0.000 1.114 184 V CA -0.156 61.680 62.300 -0.773 0.000 0.940 184 V CB 2.327 33.313 31.823 -1.394 0.000 1.021 184 V HN 1.160 nan 8.190 nan 0.000 0.426 185 T N 5.537 119.855 114.554 -0.393 0.000 2.824 185 T HA 0.768 5.118 4.350 -0.001 0.000 0.282 185 T C -0.709 173.837 174.700 -0.258 0.000 0.993 185 T CA -0.387 61.541 62.100 -0.287 0.000 0.967 185 T CB 1.436 70.182 68.868 -0.202 0.000 0.960 185 T HN 1.269 nan 8.240 nan 0.000 0.441 186 V N 0.433 120.203 119.914 -0.239 0.000 3.049 186 V HA 0.779 4.898 4.120 -0.001 0.000 0.309 186 V C -2.982 173.028 176.094 -0.139 0.000 1.148 186 V CA -3.107 59.084 62.300 -0.182 0.000 0.990 186 V CB 2.086 33.795 31.823 -0.190 0.000 1.039 186 V HN 0.617 nan 8.190 nan 0.000 0.430 187 P HA 0.058 nan 4.420 nan 0.000 0.263 187 P C 0.972 178.266 177.300 -0.011 0.000 1.195 187 P CA 0.590 63.665 63.100 -0.042 0.000 0.762 187 P CB 1.501 33.187 31.700 -0.024 0.000 0.799 188 S N 3.286 118.997 115.700 0.017 0.000 2.441 188 S HA -0.155 4.314 4.470 -0.001 0.000 0.242 188 S C 1.566 176.237 174.600 0.118 0.000 1.018 188 S CA 1.736 59.995 58.200 0.098 0.000 0.988 188 S CB -0.826 62.442 63.200 0.112 0.000 0.778 188 S HN 0.640 nan 8.310 nan 0.000 0.498 189 S N -0.626 115.115 115.700 0.068 0.000 2.881 189 S HA 0.115 4.584 4.470 -0.001 0.000 0.228 189 S C 0.780 175.421 174.600 0.068 0.000 0.965 189 S CA 0.703 58.939 58.200 0.061 0.000 0.998 189 S CB -0.173 63.048 63.200 0.036 0.000 0.795 189 S HN 0.429 nan 8.310 nan 0.000 0.518 190 T N -1.085 113.528 114.554 0.098 0.000 3.918 190 T HA 0.086 4.436 4.350 -0.001 0.000 0.318 190 T C 0.344 175.149 174.700 0.175 0.000 0.885 190 T CA -0.331 61.829 62.100 0.100 0.000 0.947 190 T CB -0.597 68.301 68.868 0.050 0.000 1.170 190 T HN 0.496 nan 8.240 nan 0.000 0.612 191 W N 3.918 125.223 121.300 0.008 0.000 2.358 191 W HA 0.168 4.828 4.660 -0.000 0.000 0.303 191 W C -1.802 174.730 176.519 0.021 0.000 1.208 191 W CA 0.804 58.158 57.345 0.015 0.000 1.274 191 W CB -1.160 28.309 29.460 0.015 0.000 1.138 191 W HN 0.282 nan 8.180 nan 0.000 0.515 192 P HA 0.079 nan 4.420 nan 0.000 0.231 192 P C -0.616 176.758 177.300 0.123 0.000 1.756 192 P CA 0.741 63.916 63.100 0.125 0.000 0.990 192 P CB -0.098 31.633 31.700 0.051 0.000 1.973 196 V N 3.410 123.449 119.914 0.208 0.000 2.398 196 V HA 0.746 4.866 4.120 -0.001 0.000 0.286 196 V C 0.223 176.446 176.094 0.215 0.000 1.026 196 V CA -0.374 62.050 62.300 0.208 0.000 0.868 196 V CB 1.713 33.648 31.823 0.187 0.000 0.982 196 V HN 1.105 nan 8.190 nan 0.000 0.443 197 T N 3.865 118.535 114.554 0.192 0.000 2.848 197 T HA 0.434 4.783 4.350 -0.001 0.000 0.285 197 T C -0.361 174.289 174.700 -0.082 0.000 0.995 197 T CA -0.409 61.730 62.100 0.065 0.000 0.970 197 T CB 1.193 70.078 68.868 0.028 0.000 0.976 197 T HN 0.963 nan 8.240 nan 0.000 0.441 198 c N 1.771 120.150 118.600 -0.369 0.000 2.351 198 c HA 0.889 5.459 4.570 -0.001 0.000 0.326 198 c C 0.392 174.193 174.090 -0.481 0.000 1.272 198 c CA -0.900 54.914 56.329 -0.858 0.000 1.650 198 c CB 0.382 42.022 42.510 -1.450 0.000 2.257 198 c HN 0.759 nan 8.230 nan 0.000 0.505 199 S N 2.985 118.432 115.700 -0.421 0.000 2.498 199 S HA 0.614 5.084 4.470 -0.001 0.000 0.324 199 S C -0.649 173.804 174.600 -0.244 0.000 1.071 199 S CA -0.343 57.705 58.200 -0.253 0.000 1.113 199 S CB 0.477 63.580 63.200 -0.163 0.000 0.976 199 S HN 0.856 nan 8.310 nan 0.000 0.462 200 V N 5.017 124.801 119.914 -0.217 0.000 2.333 200 V HA 0.674 4.793 4.120 -0.001 0.000 0.274 200 V C 0.468 176.475 176.094 -0.144 0.000 1.028 200 V CA -0.591 61.588 62.300 -0.201 0.000 0.851 200 V CB 0.663 32.346 31.823 -0.233 0.000 1.000 200 V HN 0.977 nan 8.190 nan 0.000 0.456 201 A N 3.619 126.373 122.820 -0.111 0.000 2.288 201 A HA 0.684 5.004 4.320 -0.001 0.000 0.320 201 A C -0.624 176.951 177.584 -0.014 0.000 1.217 201 A CA -0.414 51.588 52.037 -0.059 0.000 0.840 201 A CB 0.342 19.309 19.000 -0.055 0.000 1.179 201 A HN 0.930 nan 8.150 nan 0.000 0.504 202 H N 4.906 123.906 119.070 -0.116 0.000 2.645 202 H HA 0.360 4.916 4.556 -0.001 0.000 0.257 202 H C -1.872 173.424 175.328 -0.054 0.000 1.269 202 H CA -1.884 54.102 56.048 -0.103 0.000 1.409 202 H CB 1.212 30.910 29.762 -0.108 0.000 1.434 202 H HN 0.392 nan 8.280 nan 0.000 0.505 203 P HA -0.298 nan 4.420 nan 0.000 0.215 203 P C 1.345 178.508 177.300 -0.228 0.000 1.163 203 P CA 2.084 65.083 63.100 -0.168 0.000 0.894 203 P CB 0.205 31.824 31.700 -0.136 0.000 0.791 204 A N 1.261 123.834 122.820 -0.412 0.000 1.863 204 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 204 A C 2.451 179.937 177.584 -0.163 0.000 1.233 204 A CA 3.609 55.454 52.037 -0.319 0.000 0.655 204 A CB -1.866 16.876 19.000 -0.430 0.000 0.839 204 A HN 0.457 nan 8.150 nan 0.000 0.454 205 S N -1.111 114.521 115.700 -0.114 0.000 2.660 205 S HA 0.178 4.648 4.470 -0.001 0.000 0.223 205 S C 0.596 175.231 174.600 0.058 0.000 0.963 205 S CA 0.880 59.142 58.200 0.104 0.000 0.932 205 S CB -0.732 62.663 63.200 0.325 0.000 0.775 205 S HN 1.076 nan 8.310 nan 0.000 0.531 206 S N 0.790 116.486 115.700 -0.006 0.000 3.550 206 S HA -0.124 4.346 4.470 -0.001 0.000 0.372 206 S C -0.034 174.579 174.600 0.021 0.000 0.966 206 S CA 0.950 59.148 58.200 -0.003 0.000 1.229 206 S CB -2.224 60.974 63.200 -0.003 0.000 0.917 206 S HN 0.799 nan 8.310 nan 0.000 0.496 207 T N 1.688 116.270 114.554 0.046 0.000 2.861 207 T HA 0.607 4.957 4.350 -0.001 0.000 0.287 207 T C -0.110 174.597 174.700 0.012 0.000 1.003 207 T CA -0.567 61.554 62.100 0.034 0.000 0.977 207 T CB 2.081 70.980 68.868 0.051 0.000 0.996 207 T HN 0.143 nan 8.240 nan 0.000 0.448 208 T N 2.195 116.739 114.554 -0.017 0.000 2.841 208 T HA 0.556 4.906 4.350 -0.001 0.000 0.285 208 T C -0.646 174.020 174.700 -0.056 0.000 0.991 208 T CA -0.573 61.502 62.100 -0.041 0.000 0.966 208 T CB 1.230 70.075 68.868 -0.038 0.000 0.962 208 T HN 0.377 nan 8.240 nan 0.000 0.438 209 V N 3.535 123.397 119.914 -0.086 0.000 2.376 209 V HA 0.367 4.486 4.120 -0.001 0.000 0.287 209 V C -0.760 175.267 176.094 -0.112 0.000 1.015 209 V CA -0.993 61.250 62.300 -0.094 0.000 0.834 209 V CB 1.476 33.230 31.823 -0.115 0.000 1.001 209 V HN 0.797 nan 8.190 nan 0.000 0.428 210 D N 4.986 125.334 120.400 -0.087 0.000 2.274 210 D HA 0.444 5.084 4.640 -0.001 0.000 0.239 210 D C -0.084 176.171 176.300 -0.075 0.000 1.104 210 D CA -0.311 53.635 54.000 -0.091 0.000 0.840 210 D CB 1.420 42.183 40.800 -0.062 0.000 1.100 210 D HN 0.255 nan 8.370 nan 0.000 0.477 211 K N 2.392 122.735 120.400 -0.094 0.000 2.559 211 K HA 0.270 4.589 4.320 -0.001 0.000 0.249 211 K C -0.195 176.390 176.600 -0.025 0.000 0.958 211 K CA -0.595 55.660 56.287 -0.053 0.000 0.901 211 K CB 1.941 34.404 32.500 -0.061 0.000 1.124 211 K HN 0.185 nan 8.250 nan 0.000 0.437 212 K N 2.559 122.970 120.400 0.018 0.000 2.297 212 K HA 0.244 4.564 4.320 -0.001 0.000 0.286 212 K C -0.051 176.614 176.600 0.109 0.000 1.053 212 K CA -0.711 55.614 56.287 0.064 0.000 0.940 212 K CB 0.494 33.032 32.500 0.063 0.000 1.019 212 K HN 0.173 nan 8.250 nan 0.000 0.475 213 L N 3.442 124.769 121.223 0.173 0.000 2.313 213 L HA 0.081 4.420 4.340 -0.001 0.000 0.282 213 L C 0.811 177.851 176.870 0.283 0.000 1.092 213 L CA 0.442 55.425 54.840 0.239 0.000 0.831 213 L CB 0.069 42.311 42.059 0.304 0.000 1.159 213 L HN 0.725 nan 8.230 nan 0.000 0.442 214 E N 0.000 120.330 120.200 0.216 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 214 E CA 0.000 56.482 56.400 0.136 0.000 0.976 214 E CB 0.000 29.775 29.700 0.125 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440