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 1j3q_1_B DATA FIRST_RESID 3 DATA SEQUENCE YKEPFGVKLD FETGIIENAK KSVRRLSDMK GYFIDEEAWK KMVEEGDPVV DATA SEQUENCE YEVYAIEQEE KEGDLNFATT VLYPGKVGNE FFMTKGHYHS KIDRAEVYFA DATA SEQUENCE LKGKGGMLLQ TPEGEARFIE MEPGTIVYVP PYWAHRTINT GDKPFIFLAL DATA SEQUENCE YPADAGHDYG TIAEKGFSKI VVEENGKVVV KDN 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.915 175.900 0.024 0.000 1.272 3 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 3 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 4 K N 1.571 122.088 120.400 0.195 0.000 2.180 4 K HA 0.266 4.586 4.320 -0.001 0.000 0.251 4 K C -0.319 176.365 176.600 0.139 0.000 1.014 4 K CA -0.737 55.633 56.287 0.138 0.000 0.913 4 K CB 0.616 33.188 32.500 0.120 0.000 1.008 4 K HN 0.485 nan 8.250 nan 0.000 0.490 5 E N 3.026 123.313 120.200 0.146 0.000 2.200 5 E HA 0.197 4.546 4.350 -0.001 0.000 0.283 5 E C -2.008 174.715 176.600 0.206 0.000 1.015 5 E CA -1.839 54.654 56.400 0.154 0.000 0.819 5 E CB 0.809 30.596 29.700 0.145 0.000 1.081 5 E HN 0.394 nan 8.360 nan 0.000 0.397 6 P HA 0.344 nan 4.420 nan 0.000 0.276 6 P C -0.634 176.759 177.300 0.154 0.000 1.244 6 P CA -0.284 62.835 63.100 0.031 0.000 0.801 6 P CB 0.420 32.102 31.700 -0.031 0.000 1.006 7 F N -2.307 117.655 119.950 0.021 0.000 2.713 7 F HA 0.730 5.257 4.527 -0.001 0.000 0.311 7 F C -0.982 174.830 175.800 0.020 0.000 1.141 7 F CA -1.115 56.899 58.000 0.023 0.000 0.939 7 F CB 0.970 39.991 39.000 0.036 0.000 1.325 7 F HN 0.473 nan 8.300 nan 0.000 0.453 8 G N 0.508 109.476 108.800 0.279 0.000 2.495 8 G HA2 0.723 4.682 3.960 -0.001 0.000 0.318 8 G HA3 0.723 4.682 3.960 -0.001 0.000 0.318 8 G C -1.731 173.322 174.900 0.256 0.000 1.257 8 G CA -0.820 44.375 45.100 0.159 0.000 0.962 8 G HN 1.548 nan 8.290 nan 0.000 0.483 9 V N -1.215 118.820 119.914 0.201 0.000 2.888 9 V HA 0.667 4.787 4.120 -0.001 0.000 0.309 9 V C -0.578 175.551 176.094 0.059 0.000 1.114 9 V CA -1.594 60.803 62.300 0.161 0.000 0.940 9 V CB 1.853 33.827 31.823 0.252 0.000 1.021 9 V HN 0.696 nan 8.190 nan 0.000 0.426 10 K N 3.187 123.597 120.400 0.016 0.000 2.234 10 K HA 0.625 4.945 4.320 -0.001 0.000 0.282 10 K C -0.771 175.773 176.600 -0.093 0.000 1.039 10 K CA -0.355 55.905 56.287 -0.045 0.000 0.928 10 K CB 1.942 34.417 32.500 -0.041 0.000 1.039 10 K HN 0.763 nan 8.250 nan 0.000 0.470 11 L N 2.650 123.762 121.223 -0.185 0.000 2.307 11 L HA 0.261 4.600 4.340 -0.001 0.000 0.284 11 L C -0.602 176.049 176.870 -0.365 0.000 1.023 11 L CA -0.568 54.114 54.840 -0.263 0.000 0.810 11 L CB 1.181 43.046 42.059 -0.323 0.000 1.231 11 L HN 0.611 nan 8.230 nan 0.000 0.423 12 D N 4.047 124.285 120.400 -0.270 0.000 2.380 12 D HA 0.052 4.692 4.640 -0.001 0.000 0.230 12 D C 0.839 177.040 176.300 -0.165 0.000 1.154 12 D CA -0.153 53.733 54.000 -0.189 0.000 0.859 12 D CB 0.826 41.552 40.800 -0.123 0.000 1.045 12 D HN 0.488 nan 8.370 nan 0.000 0.495 13 F N 2.034 121.959 119.950 -0.041 0.000 2.250 13 F HA -0.142 4.384 4.527 -0.000 0.000 0.301 13 F C 2.250 178.021 175.800 -0.048 0.000 1.077 13 F CA 0.865 58.838 58.000 -0.045 0.000 1.348 13 F CB 0.123 39.104 39.000 -0.032 0.000 1.040 13 F HN 0.420 nan 8.300 nan 0.000 0.509 14 E N -0.873 119.404 120.200 0.128 0.000 2.102 14 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 14 E C 2.337 178.950 176.600 0.021 0.000 0.971 14 E CA 1.729 58.170 56.400 0.068 0.000 0.821 14 E CB -0.709 29.026 29.700 0.058 0.000 0.777 14 E HN 0.437 nan 8.360 nan 0.000 0.460 15 T N -3.507 111.037 114.554 -0.017 0.000 3.014 15 T HA 0.299 4.649 4.350 -0.001 0.000 0.250 15 T C 1.577 176.221 174.700 -0.093 0.000 1.060 15 T CA 0.841 62.916 62.100 -0.041 0.000 1.040 15 T CB 0.600 69.434 68.868 -0.056 0.000 0.971 15 T HN 0.221 nan 8.240 nan 0.000 0.497 16 G N 1.703 110.429 108.800 -0.124 0.000 2.179 16 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 16 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 16 G C 0.104 174.825 174.900 -0.298 0.000 0.977 16 G CA 0.108 45.113 45.100 -0.159 0.000 0.641 16 G HN 0.673 nan 8.290 nan 0.000 0.533 17 I N 1.388 121.690 120.570 -0.447 0.000 2.618 17 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 17 I C 0.824 176.672 176.117 -0.449 0.000 1.146 17 I CA 0.221 61.038 61.300 -0.805 0.000 1.425 17 I CB 0.600 38.239 38.000 -0.601 0.000 1.383 17 I HN 0.031 nan 8.210 nan 0.000 0.562 18 I N 6.178 126.516 120.570 -0.388 0.000 2.339 18 I HA 0.167 4.336 4.170 -0.001 0.000 0.290 18 I C 0.497 176.582 176.117 -0.054 0.000 0.994 18 I CA -0.590 60.646 61.300 -0.107 0.000 1.191 18 I CB 1.336 39.378 38.000 0.071 0.000 1.343 18 I HN 0.618 nan 8.210 nan 0.000 0.458 19 E N 6.312 126.492 120.200 -0.034 0.000 2.529 19 E HA -0.094 4.255 4.350 -0.001 0.000 0.259 19 E C 0.199 176.809 176.600 0.017 0.000 0.966 19 E CA 0.560 56.953 56.400 -0.012 0.000 0.937 19 E CB 0.114 29.811 29.700 -0.005 0.000 0.923 19 E HN 0.743 nan 8.360 nan 0.000 0.468 20 N N 0.717 119.418 118.700 0.002 0.000 2.828 20 N HA -0.274 4.465 4.740 -0.001 0.000 0.248 20 N C -0.820 174.683 175.510 -0.012 0.000 1.044 20 N CA 0.336 53.375 53.050 -0.018 0.000 0.851 20 N CB -0.926 37.524 38.487 -0.062 0.000 1.136 20 N HN 0.513 nan 8.380 nan 0.000 0.572 21 A N 0.486 123.330 122.820 0.041 0.000 2.257 21 A HA 0.589 4.908 4.320 -0.001 0.000 0.289 21 A C 0.458 178.081 177.584 0.065 0.000 1.095 21 A CA -0.112 51.958 52.037 0.054 0.000 0.836 21 A CB 0.695 19.775 19.000 0.133 0.000 1.111 21 A HN 0.140 nan 8.150 nan 0.000 0.497 22 K N 0.741 121.156 120.400 0.026 0.000 2.258 22 K HA 0.314 4.633 4.320 -0.001 0.000 0.284 22 K C -0.270 176.325 176.600 -0.008 0.000 1.051 22 K CA 0.072 56.362 56.287 0.004 0.000 0.923 22 K CB 0.587 33.072 32.500 -0.024 0.000 1.046 22 K HN 0.589 nan 8.250 nan 0.000 0.474 23 K N 2.306 122.683 120.400 -0.038 0.000 2.138 23 K HA 0.460 4.780 4.320 -0.001 0.000 0.263 23 K C -1.144 175.362 176.600 -0.157 0.000 0.965 23 K CA -0.531 55.648 56.287 -0.180 0.000 0.868 23 K CB 0.899 33.311 32.500 -0.146 0.000 1.083 23 K HN 0.821 nan 8.250 nan 0.000 0.443 24 S N 1.088 116.661 115.700 -0.213 0.000 2.564 24 S HA 0.638 5.108 4.470 -0.001 0.000 0.274 24 S C -1.172 173.326 174.600 -0.171 0.000 1.124 24 S CA -0.850 57.264 58.200 -0.144 0.000 0.869 24 S CB 1.829 64.973 63.200 -0.093 0.000 1.105 24 S HN 0.269 nan 8.310 nan 0.000 0.472 25 V N 1.885 121.708 119.914 -0.152 0.000 2.789 25 V HA 0.705 4.824 4.120 -0.001 0.000 0.311 25 V C -0.936 175.015 176.094 -0.238 0.000 1.073 25 V CA -0.790 61.407 62.300 -0.171 0.000 0.921 25 V CB 2.091 33.852 31.823 -0.103 0.000 1.009 25 V HN 0.901 nan 8.190 nan 0.000 0.426 26 R N 3.318 123.592 120.500 -0.376 0.000 2.476 26 R HA 0.636 4.976 4.340 -0.001 0.000 0.305 26 R C -0.588 175.554 176.300 -0.264 0.000 0.965 26 R CA -0.599 55.242 56.100 -0.431 0.000 0.867 26 R CB 2.378 32.132 30.300 -0.911 0.000 1.176 26 R HN 0.693 nan 8.270 nan 0.000 0.447 27 R N 1.381 121.798 120.500 -0.138 0.000 2.782 27 R HA 0.435 4.775 4.340 -0.001 0.000 0.258 27 R C 1.633 177.932 176.300 -0.001 0.000 1.055 27 R CA -0.853 55.210 56.100 -0.062 0.000 1.065 27 R CB 1.130 31.399 30.300 -0.052 0.000 1.172 27 R HN 0.367 nan 8.270 nan 0.000 0.510 28 L N 0.654 121.886 121.223 0.016 0.000 2.081 28 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 28 L C 2.368 179.449 176.870 0.352 0.000 1.080 28 L CA 1.947 56.879 54.840 0.154 0.000 0.754 28 L CB -0.463 41.576 42.059 -0.034 0.000 0.893 28 L HN 0.794 nan 8.230 nan 0.000 0.433 29 S N -1.404 114.371 115.700 0.125 0.000 2.419 29 S HA -0.197 4.272 4.470 -0.001 0.000 0.235 29 S C 1.380 176.143 174.600 0.272 0.000 1.019 29 S CA 1.303 59.624 58.200 0.202 0.000 0.982 29 S CB -0.378 62.834 63.200 0.020 0.000 0.789 29 S HN 0.429 nan 8.310 nan 0.000 0.490 30 D N 0.981 121.461 120.400 0.133 0.000 2.349 30 D HA 0.159 4.799 4.640 -0.001 0.000 0.224 30 D C 0.435 176.739 176.300 0.007 0.000 1.029 30 D CA 0.605 54.629 54.000 0.039 0.000 0.879 30 D CB -0.001 40.760 40.800 -0.065 0.000 0.906 30 D HN 0.520 nan 8.370 nan 0.000 0.528 31 M N 0.805 120.482 119.600 0.129 0.000 3.080 31 M HA 0.128 4.608 4.480 -0.001 0.000 0.288 31 M C 0.000 176.354 176.300 0.090 0.000 1.224 31 M CA -0.359 54.929 55.300 -0.019 0.000 0.787 31 M CB 1.199 33.790 32.600 -0.015 0.000 1.368 31 M HN -0.328 nan 8.290 nan 0.000 0.511 32 K N 0.692 121.111 120.400 0.030 0.000 2.368 32 K HA 0.323 4.642 4.320 -0.001 0.000 0.282 32 K C 1.029 177.471 176.600 -0.263 0.000 1.035 32 K CA 0.896 56.886 56.287 -0.495 0.000 0.973 32 K CB 0.533 32.897 32.500 -0.227 0.000 0.957 32 K HN 0.627 nan 8.250 nan 0.000 0.474 33 G N 3.449 111.956 108.800 -0.489 0.000 2.176 33 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 33 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 33 G C -0.056 174.682 174.900 -0.269 0.000 1.024 33 G CA 0.467 45.392 45.100 -0.292 0.000 0.755 33 G HN 0.739 nan 8.290 nan 0.000 0.507 34 Y N -1.482 118.637 120.300 -0.301 0.000 2.535 34 Y HA 0.502 5.052 4.550 -0.001 0.000 0.264 34 Y C 1.392 177.024 175.900 -0.446 0.000 1.087 34 Y CA -0.228 57.666 58.100 -0.344 0.000 1.285 34 Y CB 0.395 38.596 38.460 -0.432 0.000 1.200 34 Y HN 0.232 nan 8.280 nan 0.000 0.514 35 F N -0.497 119.465 119.950 0.020 0.000 2.432 35 F HA 0.262 4.788 4.527 -0.001 0.000 0.329 35 F C 1.271 177.068 175.800 -0.005 0.000 1.076 35 F CA -0.687 57.332 58.000 0.031 0.000 1.018 35 F CB 1.002 40.042 39.000 0.067 0.000 1.201 35 F HN -0.229 nan 8.300 nan 0.000 0.489 36 I N 0.440 121.136 120.570 0.209 0.000 2.333 36 I HA -0.115 4.055 4.170 -0.001 0.000 0.246 36 I C 0.957 177.141 176.117 0.113 0.000 1.106 36 I CA 0.919 62.286 61.300 0.112 0.000 1.411 36 I CB 0.011 38.063 38.000 0.087 0.000 1.082 36 I HN 0.479 nan 8.210 nan 0.000 0.420 37 D N 1.885 122.373 120.400 0.146 0.000 2.545 37 D HA -0.090 4.550 4.640 -0.001 0.000 0.227 37 D C 1.236 177.630 176.300 0.156 0.000 1.150 37 D CA 0.256 54.328 54.000 0.119 0.000 1.046 37 D CB 0.397 41.255 40.800 0.097 0.000 1.098 37 D HN 0.396 nan 8.370 nan 0.000 0.502 38 E N 1.732 122.012 120.200 0.134 0.000 2.130 38 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 38 E C 1.010 177.749 176.600 0.232 0.000 0.998 38 E CA 1.151 57.651 56.400 0.167 0.000 0.806 38 E CB 0.408 30.167 29.700 0.097 0.000 0.738 38 E HN 0.345 nan 8.360 nan 0.000 0.459 39 E N 0.076 120.369 120.200 0.154 0.000 2.072 39 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 39 E C 1.991 178.664 176.600 0.121 0.000 0.982 39 E CA 1.034 57.510 56.400 0.127 0.000 0.803 39 E CB -0.428 29.319 29.700 0.077 0.000 0.755 39 E HN 0.382 nan 8.360 nan 0.000 0.453 40 A N 0.439 123.327 122.820 0.113 0.000 2.019 40 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 40 A C 1.995 179.637 177.584 0.095 0.000 1.164 40 A CA 1.312 53.394 52.037 0.075 0.000 0.644 40 A CB -0.861 18.172 19.000 0.055 0.000 0.805 40 A HN 0.406 nan 8.150 nan 0.000 0.449 41 W N 0.875 122.165 121.300 -0.015 0.000 2.380 41 W HA -0.118 4.541 4.660 -0.001 0.000 0.317 41 W C 2.079 178.596 176.519 -0.003 0.000 1.196 41 W CA 2.014 59.349 57.345 -0.017 0.000 1.307 41 W CB -0.213 29.278 29.460 0.051 0.000 1.157 41 W HN 0.225 nan 8.180 nan 0.000 0.483 42 K N 0.333 120.790 120.400 0.096 0.000 2.059 42 K HA -0.300 4.020 4.320 -0.001 0.000 0.212 42 K C 2.124 178.610 176.600 -0.190 0.000 1.050 42 K CA 2.165 58.382 56.287 -0.117 0.000 0.927 42 K CB -0.550 31.996 32.500 0.076 0.000 0.714 42 K HN 0.162 nan 8.250 nan 0.000 0.447 43 K N 1.118 121.464 120.400 -0.091 0.000 1.991 43 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 43 K C 2.201 178.722 176.600 -0.133 0.000 1.049 43 K CA 1.763 57.998 56.287 -0.086 0.000 0.932 43 K CB -0.078 32.399 32.500 -0.038 0.000 0.717 43 K HN 0.065 nan 8.250 nan 0.000 0.441 44 M N 0.599 120.112 119.600 -0.145 0.000 2.202 44 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 44 M C 2.093 178.259 176.300 -0.223 0.000 1.063 44 M CA 1.163 56.374 55.300 -0.149 0.000 1.097 44 M CB -0.105 32.425 32.600 -0.117 0.000 1.382 44 M HN 0.045 nan 8.290 nan 0.000 0.413 45 V N 0.282 119.966 119.914 -0.382 0.000 2.379 45 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 45 V C 1.985 177.922 176.094 -0.261 0.000 1.044 45 V CA 1.764 63.809 62.300 -0.426 0.000 1.036 45 V CB -0.633 30.731 31.823 -0.765 0.000 0.664 45 V HN 0.480 nan 8.190 nan 0.000 0.453 46 E N -0.179 119.889 120.200 -0.219 0.000 2.150 46 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 46 E C 1.756 178.293 176.600 -0.106 0.000 0.985 46 E CA 0.668 56.984 56.400 -0.139 0.000 0.814 46 E CB -0.065 29.569 29.700 -0.109 0.000 0.752 46 E HN 0.539 nan 8.360 nan 0.000 0.466 47 E N 0.273 120.409 120.200 -0.106 0.000 2.485 47 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 47 E C 0.321 176.877 176.600 -0.074 0.000 1.098 47 E CA 0.387 56.741 56.400 -0.076 0.000 0.878 47 E CB 0.235 29.895 29.700 -0.066 0.000 0.939 47 E HN 0.320 nan 8.360 nan 0.000 0.503 48 G N 3.702 112.447 108.800 -0.090 0.000 2.851 48 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.272 48 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.272 48 G C -0.370 174.478 174.900 -0.086 0.000 1.100 48 G CA -0.146 44.906 45.100 -0.080 0.000 1.197 48 G HN 0.315 nan 8.290 nan 0.000 0.561 49 D N 1.570 121.897 120.400 -0.122 0.000 2.899 49 D HA 0.071 4.711 4.640 -0.001 0.000 0.254 49 D C -0.881 175.378 176.300 -0.067 0.000 1.320 49 D CA 0.097 54.021 54.000 -0.126 0.000 0.929 49 D CB 0.552 41.252 40.800 -0.167 0.000 1.148 49 D HN 0.432 nan 8.370 nan 0.000 0.571 50 P HA 0.066 nan 4.420 nan 0.000 0.275 50 P C -0.081 177.232 177.300 0.022 0.000 1.266 50 P CA -0.736 62.366 63.100 0.004 0.000 0.793 50 P CB 0.767 32.501 31.700 0.057 0.000 1.074 51 V N 1.090 121.007 119.914 0.006 0.000 2.530 51 V HA -0.001 4.118 4.120 -0.001 0.000 0.282 51 V C 1.734 177.962 176.094 0.223 0.000 1.048 51 V CA 0.042 62.362 62.300 0.033 0.000 0.997 51 V CB 0.994 32.793 31.823 -0.041 0.000 0.987 51 V HN 0.322 nan 8.190 nan 0.000 0.477 52 V N 4.554 124.598 119.914 0.216 0.000 2.492 52 V HA 0.119 4.239 4.120 -0.001 0.000 0.241 52 V C 0.233 176.731 176.094 0.673 0.000 1.041 52 V CA 1.060 63.603 62.300 0.404 0.000 1.057 52 V CB -0.461 31.475 31.823 0.189 0.000 0.711 52 V HN 0.944 nan 8.190 nan 0.000 0.468 53 Y N -1.595 118.887 120.300 0.302 0.000 2.592 53 Y HA 0.770 5.320 4.550 -0.001 0.000 0.334 53 Y C -1.087 174.896 175.900 0.138 0.000 1.136 53 Y CA -1.528 56.716 58.100 0.240 0.000 1.042 53 Y CB 0.954 39.512 38.460 0.163 0.000 1.325 53 Y HN 0.062 nan 8.280 nan 0.000 0.457 54 E N 1.792 122.110 120.200 0.196 0.000 2.238 54 E HA 0.712 5.062 4.350 -0.001 0.000 0.267 54 E C -1.547 175.002 176.600 -0.084 0.000 0.887 54 E CA -1.384 55.005 56.400 -0.018 0.000 0.769 54 E CB 3.278 32.959 29.700 -0.031 0.000 1.187 54 E HN 0.491 nan 8.360 nan 0.000 0.416 55 V N 2.506 122.291 119.914 -0.215 0.000 2.588 55 V HA 0.296 4.415 4.120 -0.001 0.000 0.304 55 V C -1.390 174.489 176.094 -0.358 0.000 1.042 55 V CA -0.898 61.309 62.300 -0.156 0.000 0.877 55 V CB 0.956 32.798 31.823 0.032 0.000 0.996 55 V HN 0.616 nan 8.190 nan 0.000 0.425 56 Y N 2.977 123.290 120.300 0.022 0.000 2.587 56 Y HA 0.739 5.289 4.550 -0.000 0.000 0.328 56 Y C 0.491 176.397 175.900 0.010 0.000 0.980 56 Y CA -0.341 57.766 58.100 0.012 0.000 1.272 56 Y CB 1.555 40.019 38.460 0.006 0.000 1.094 56 Y HN 0.751 nan 8.280 nan 0.000 0.503 57 A N 4.001 126.862 122.820 0.070 0.000 2.337 57 A HA 0.894 5.214 4.320 -0.001 0.000 0.331 57 A C -0.836 176.672 177.584 -0.127 0.000 1.137 57 A CA -0.750 51.281 52.037 -0.009 0.000 0.807 57 A CB 0.918 19.932 19.000 0.024 0.000 1.250 57 A HN 0.713 nan 8.150 nan 0.000 0.468 58 I N 1.797 122.157 120.570 -0.349 0.000 2.503 58 I HA 0.278 4.448 4.170 -0.001 0.000 0.282 58 I C -0.633 175.210 176.117 -0.456 0.000 1.059 58 I CA 0.033 61.066 61.300 -0.445 0.000 1.081 58 I CB 1.687 39.268 38.000 -0.698 0.000 1.210 58 I HN 0.774 nan 8.210 nan 0.000 0.450 59 E N 5.203 125.267 120.200 -0.226 0.000 2.263 59 E HA 0.541 4.891 4.350 -0.001 0.000 0.264 59 E C -1.005 175.542 176.600 -0.088 0.000 0.923 59 E CA -0.978 55.324 56.400 -0.165 0.000 0.802 59 E CB 2.206 31.850 29.700 -0.093 0.000 1.228 59 E HN 0.343 nan 8.360 nan 0.000 0.417 60 Q N 0.707 120.466 119.800 -0.067 0.000 2.333 60 Q HA 0.318 4.658 4.340 -0.001 0.000 0.266 60 Q C -0.510 175.479 176.000 -0.019 0.000 1.053 60 Q CA -0.624 55.167 55.803 -0.021 0.000 0.890 60 Q CB 0.868 29.603 28.738 -0.004 0.000 1.337 60 Q HN 0.467 nan 8.270 nan 0.000 0.474 61 E N 1.124 121.322 120.200 -0.003 0.000 2.398 61 E HA -0.029 4.321 4.350 -0.001 0.000 0.263 61 E C -0.275 176.325 176.600 0.000 0.000 1.046 61 E CA -0.021 56.380 56.400 0.000 0.000 0.908 61 E CB 0.547 30.251 29.700 0.007 0.000 0.963 61 E HN 0.370 nan 8.360 nan 0.000 0.431 62 E N 3.064 123.267 120.200 0.005 0.000 1.909 62 E HA -0.074 4.276 4.350 -0.001 0.000 0.253 62 E C -0.798 175.808 176.600 0.011 0.000 1.268 62 E CA 0.520 56.926 56.400 0.010 0.000 0.999 62 E CB -0.013 29.699 29.700 0.020 0.000 1.072 62 E HN 0.184 nan 8.360 nan 0.000 0.428 63 K N 3.092 123.495 120.400 0.006 0.000 2.422 63 K HA 0.150 4.469 4.320 -0.001 0.000 0.251 63 K C -0.844 175.760 176.600 0.005 0.000 0.933 63 K CA -0.799 55.493 56.287 0.009 0.000 0.798 63 K CB 1.498 34.004 32.500 0.010 0.000 1.238 63 K HN 0.333 nan 8.250 nan 0.000 0.428 64 E N 1.616 121.821 120.200 0.009 0.000 2.414 64 E HA 0.055 4.405 4.350 -0.001 0.000 0.263 64 E C 0.478 177.081 176.600 0.005 0.000 1.000 64 E CA 1.400 57.804 56.400 0.007 0.000 0.914 64 E CB 0.270 29.976 29.700 0.011 0.000 0.948 64 E HN 0.806 nan 8.360 nan 0.000 0.444 65 G N 3.735 112.535 108.800 0.000 0.000 2.205 65 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.261 65 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.261 65 G C 0.179 175.074 174.900 -0.007 0.000 0.980 65 G CA 0.320 45.419 45.100 -0.002 0.000 0.632 65 G HN 0.679 nan 8.290 nan 0.000 0.533 66 D N -0.184 120.210 120.400 -0.011 0.000 2.437 66 D HA 0.750 5.390 4.640 -0.001 0.000 0.259 66 D C 0.446 176.723 176.300 -0.038 0.000 1.118 66 D CA -0.236 53.754 54.000 -0.016 0.000 1.017 66 D CB 1.027 41.822 40.800 -0.008 0.000 1.120 66 D HN 0.237 nan 8.370 nan 0.000 0.541 67 L N 1.733 122.930 121.223 -0.044 0.000 2.401 67 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 67 L C -0.397 176.404 176.870 -0.115 0.000 0.991 67 L CA -0.989 53.802 54.840 -0.081 0.000 0.818 67 L CB 2.044 44.078 42.059 -0.042 0.000 1.321 67 L HN 0.199 nan 8.230 nan 0.000 0.413 68 N N 1.708 120.213 118.700 -0.325 0.000 2.335 68 N HA 0.751 5.491 4.740 -0.001 0.000 0.304 68 N C -1.218 174.015 175.510 -0.462 0.000 1.135 68 N CA -0.309 52.447 53.050 -0.490 0.000 0.817 68 N CB 2.427 40.437 38.487 -0.795 0.000 1.294 68 N HN 0.442 nan 8.380 nan 0.000 0.497 69 F N -1.395 118.380 119.950 -0.292 0.000 2.645 69 F HA 0.930 5.456 4.527 -0.000 0.000 0.310 69 F C -1.158 174.680 175.800 0.064 0.000 1.102 69 F CA -1.199 56.739 58.000 -0.104 0.000 0.952 69 F CB 1.282 40.248 39.000 -0.058 0.000 1.326 69 F HN 0.542 nan 8.300 nan 0.000 0.456 70 A N 0.920 123.948 122.820 0.347 0.000 2.594 70 A HA 0.687 5.007 4.320 -0.001 0.000 0.296 70 A C -0.906 176.813 177.584 0.224 0.000 1.056 70 A CA -0.339 51.850 52.037 0.253 0.000 0.693 70 A CB 0.982 20.116 19.000 0.223 0.000 1.278 70 A HN 1.343 nan 8.150 nan 0.000 0.408 71 T N -0.434 114.226 114.554 0.177 0.000 2.902 71 T HA 0.793 5.143 4.350 -0.001 0.000 0.283 71 T C -0.112 174.567 174.700 -0.034 0.000 1.009 71 T CA -0.473 61.657 62.100 0.050 0.000 1.051 71 T CB 1.541 70.440 68.868 0.051 0.000 0.999 71 T HN 0.705 nan 8.240 nan 0.000 0.474 72 T N 1.573 115.892 114.554 -0.392 0.000 2.861 72 T HA 0.539 4.888 4.350 -0.001 0.000 0.287 72 T C -0.658 173.715 174.700 -0.545 0.000 1.003 72 T CA -0.640 61.196 62.100 -0.441 0.000 0.977 72 T CB 1.545 70.046 68.868 -0.612 0.000 0.996 72 T HN 0.585 nan 8.240 nan 0.000 0.448 73 V N 4.163 123.931 119.914 -0.243 0.000 2.293 73 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 73 V C -0.577 175.372 176.094 -0.242 0.000 1.021 73 V CA -0.705 61.424 62.300 -0.285 0.000 0.815 73 V CB 0.974 32.659 31.823 -0.231 0.000 1.025 73 V HN 0.635 nan 8.190 nan 0.000 0.448 74 L N 6.909 128.047 121.223 -0.140 0.000 2.270 74 L HA 0.521 4.860 4.340 -0.001 0.000 0.286 74 L C -0.404 176.559 176.870 0.155 0.000 1.059 74 L CA -0.060 54.865 54.840 0.142 0.000 0.839 74 L CB 0.112 42.361 42.059 0.317 0.000 1.221 74 L HN 0.477 nan 8.230 nan 0.000 0.431 75 Y N 6.359 126.863 120.300 0.339 0.000 2.457 75 Y HA 0.280 4.830 4.550 -0.001 0.000 0.341 75 Y C -1.715 174.298 175.900 0.188 0.000 1.240 75 Y CA -1.511 56.742 58.100 0.255 0.000 1.437 75 Y CB -0.175 38.433 38.460 0.247 0.000 1.328 75 Y HN 0.529 nan 8.280 nan 0.000 0.588 76 P HA 0.430 nan 4.420 nan 0.000 0.276 76 P C -0.109 176.852 177.300 -0.565 0.000 1.244 76 P CA 0.060 63.133 63.100 -0.044 0.000 0.801 76 P CB 1.670 33.386 31.700 0.026 0.000 1.006 77 G N 0.617 109.051 108.800 -0.610 0.000 2.368 77 G HA2 0.288 4.248 3.960 -0.001 0.000 0.302 77 G HA3 0.288 4.248 3.960 -0.001 0.000 0.302 77 G C -2.014 172.671 174.900 -0.359 0.000 1.329 77 G CA -0.763 43.763 45.100 -0.957 0.000 0.935 77 G HN 0.529 nan 8.290 nan 0.000 0.590 78 K N -1.036 119.355 120.400 -0.014 0.000 2.546 78 K HA 0.566 4.886 4.320 -0.001 0.000 0.264 78 K C -1.285 175.400 176.600 0.142 0.000 0.937 78 K CA -0.892 55.502 56.287 0.178 0.000 0.833 78 K CB 3.056 35.506 32.500 -0.082 0.000 1.378 78 K HN 0.408 nan 8.250 nan 0.000 0.432 79 V N 2.848 122.747 119.914 -0.025 0.000 2.259 79 V HA 0.387 4.506 4.120 -0.001 0.000 0.267 79 V C 0.819 176.889 176.094 -0.040 0.000 1.051 79 V CA 0.577 62.778 62.300 -0.165 0.000 0.830 79 V CB -0.254 31.173 31.823 -0.659 0.000 1.080 79 V HN 1.151 nan 8.190 nan 0.000 0.467 80 G N 5.735 114.525 108.800 -0.018 0.000 2.728 80 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.269 80 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.269 80 G C 0.372 175.244 174.900 -0.046 0.000 1.334 80 G CA 0.558 45.652 45.100 -0.009 0.000 0.974 80 G HN 0.973 nan 8.290 nan 0.000 0.550 81 N N 1.029 119.696 118.700 -0.054 0.000 2.170 81 N HA 0.315 5.055 4.740 -0.001 0.000 0.222 81 N C 0.184 175.585 175.510 -0.182 0.000 1.218 81 N CA 0.835 53.804 53.050 -0.135 0.000 0.889 81 N CB 0.877 39.302 38.487 -0.103 0.000 1.083 81 N HN 0.811 nan 8.380 nan 0.000 0.520 82 E N 1.077 121.252 120.200 -0.043 0.000 2.044 82 E HA 0.147 4.496 4.350 -0.001 0.000 0.282 82 E C -0.778 175.933 176.600 0.184 0.000 1.031 82 E CA -0.748 55.705 56.400 0.089 0.000 0.824 82 E CB 0.280 30.136 29.700 0.259 0.000 1.076 82 E HN 0.022 nan 8.360 nan 0.000 0.395 83 F N 3.171 123.248 119.950 0.212 0.000 2.650 83 F HA -0.072 4.455 4.527 -0.000 0.000 0.355 83 F C 0.779 176.863 175.800 0.474 0.000 1.163 83 F CA 0.387 58.548 58.000 0.269 0.000 1.374 83 F CB 0.165 39.264 39.000 0.165 0.000 1.065 83 F HN 0.464 nan 8.300 nan 0.000 0.616 84 F N 4.047 124.263 119.950 0.442 0.000 2.572 84 F HA 0.190 4.717 4.527 -0.001 0.000 0.370 84 F C 0.598 176.635 175.800 0.394 0.000 1.103 84 F CA -0.409 57.843 58.000 0.420 0.000 1.286 84 F CB 0.075 39.282 39.000 0.345 0.000 1.105 84 F HN 0.276 nan 8.300 nan 0.000 0.583 85 M N 1.061 120.938 119.600 0.462 0.000 2.755 85 M HA 0.594 5.074 4.480 -0.001 0.000 0.273 85 M C -0.673 175.660 176.300 0.055 0.000 1.278 85 M CA -1.008 54.422 55.300 0.217 0.000 0.819 85 M CB 2.055 34.719 32.600 0.108 0.000 1.694 85 M HN 0.421 nan 8.290 nan 0.000 0.460 86 T N -1.778 112.691 114.554 -0.142 0.000 2.874 86 T HA 0.432 4.782 4.350 -0.001 0.000 0.281 86 T C 0.659 175.314 174.700 -0.076 0.000 0.994 86 T CA -0.750 61.127 62.100 -0.371 0.000 1.015 86 T CB 1.626 70.244 68.868 -0.416 0.000 1.028 86 T HN 0.799 nan 8.240 nan 0.000 0.523 87 K N 0.830 121.272 120.400 0.070 0.000 2.032 87 K HA 0.177 4.497 4.320 -0.001 0.000 0.209 87 K C 1.233 178.050 176.600 0.362 0.000 1.048 87 K CA 1.086 57.459 56.287 0.144 0.000 0.927 87 K CB -0.914 31.677 32.500 0.151 0.000 0.712 87 K HN 1.095 nan 8.250 nan 0.000 0.441 88 G N 1.613 110.574 108.800 0.267 0.000 2.705 88 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 88 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 88 G C -0.908 174.061 174.900 0.114 0.000 1.285 88 G CA -0.223 44.936 45.100 0.098 0.000 0.800 88 G HN 0.698 nan 8.290 nan 0.000 0.611 89 H N -1.808 117.120 119.070 -0.237 0.000 2.935 89 H HA 0.694 5.250 4.556 -0.001 0.000 0.297 89 H C -1.328 173.753 175.328 -0.410 0.000 1.423 89 H CA -1.221 54.617 56.048 -0.350 0.000 1.161 89 H CB 0.176 29.525 29.762 -0.688 0.000 1.841 89 H HN 0.774 nan 8.280 nan 0.000 0.506 90 Y N -0.098 120.148 120.300 -0.091 0.000 2.519 90 Y HA 0.410 4.960 4.550 -0.000 0.000 0.324 90 Y C 0.514 176.450 175.900 0.059 0.000 1.214 90 Y CA -0.674 57.377 58.100 -0.082 0.000 1.260 90 Y CB 1.242 39.677 38.460 -0.041 0.000 1.311 90 Y HN 0.571 nan 8.280 nan 0.000 0.505 91 H N -0.295 118.995 119.070 0.366 0.000 2.505 91 H HA 0.161 4.717 4.556 -0.001 0.000 0.351 91 H C 0.729 176.164 175.328 0.178 0.000 1.151 91 H CA -0.118 56.086 56.048 0.258 0.000 1.339 91 H CB 1.772 31.661 29.762 0.211 0.000 1.483 91 H HN 0.703 nan 8.280 nan 0.000 0.558 92 S N 1.844 117.711 115.700 0.278 0.000 2.353 92 S HA -0.116 4.354 4.470 -0.001 0.000 0.222 92 S C 0.620 175.308 174.600 0.147 0.000 1.035 92 S CA 1.303 59.606 58.200 0.173 0.000 1.025 92 S CB 0.022 63.315 63.200 0.155 0.000 0.902 92 S HN 0.435 nan 8.310 nan 0.000 0.440 93 K N 1.597 122.088 120.400 0.151 0.000 2.184 93 K HA 0.307 4.627 4.320 -0.001 0.000 0.259 93 K C 0.550 177.236 176.600 0.144 0.000 1.119 93 K CA -0.153 56.199 56.287 0.108 0.000 0.991 93 K CB 0.333 32.871 32.500 0.064 0.000 1.522 93 K HN 0.229 nan 8.250 nan 0.000 0.405 94 I N 1.514 122.176 120.570 0.153 0.000 2.597 94 I HA -0.316 3.853 4.170 -0.001 0.000 0.262 94 I C 1.227 177.326 176.117 -0.031 0.000 1.194 94 I CA 1.350 62.756 61.300 0.176 0.000 1.437 94 I CB 0.137 38.264 38.000 0.211 0.000 1.096 94 I HN 0.574 nan 8.210 nan 0.000 0.451 95 D N 0.750 121.079 120.400 -0.118 0.000 2.219 95 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 95 D C 0.806 176.989 176.300 -0.195 0.000 0.970 95 D CA 0.564 54.363 54.000 -0.335 0.000 0.851 95 D CB 0.060 40.787 40.800 -0.122 0.000 0.943 95 D HN 0.126 nan 8.370 nan 0.000 0.488 96 R N 0.120 120.602 120.500 -0.030 0.000 2.543 96 R HA 0.500 4.840 4.340 -0.001 0.000 0.277 96 R C 0.102 176.462 176.300 0.101 0.000 1.074 96 R CA -0.114 55.978 56.100 -0.012 0.000 1.076 96 R CB 0.678 30.882 30.300 -0.160 0.000 0.993 96 R HN -0.045 nan 8.270 nan 0.000 0.459 97 A N 1.576 124.421 122.820 0.042 0.000 2.326 97 A HA 0.683 5.003 4.320 -0.001 0.000 0.303 97 A C -0.638 176.991 177.584 0.074 0.000 1.164 97 A CA -0.272 51.780 52.037 0.025 0.000 0.929 97 A CB 0.868 19.851 19.000 -0.029 0.000 1.363 97 A HN 0.675 nan 8.150 nan 0.000 0.498 98 E N -1.580 118.620 120.200 0.000 0.000 2.412 98 E HA 0.577 4.926 4.350 -0.001 0.000 0.279 98 E C -2.155 174.476 176.600 0.051 0.000 0.984 98 E CA -0.530 55.913 56.400 0.071 0.000 0.788 98 E CB 2.290 32.046 29.700 0.093 0.000 1.277 98 E HN 0.442 nan 8.360 nan 0.000 0.455 99 V N 2.890 122.859 119.914 0.092 0.000 2.638 99 V HA 0.445 4.564 4.120 -0.001 0.000 0.306 99 V C -1.358 174.803 176.094 0.111 0.000 1.052 99 V CA -0.634 61.749 62.300 0.138 0.000 0.885 99 V CB 1.366 33.259 31.823 0.116 0.000 0.999 99 V HN 0.612 nan 8.190 nan 0.000 0.424 100 Y N 3.914 124.246 120.300 0.054 0.000 2.468 100 Y HA 0.682 5.231 4.550 -0.001 0.000 0.342 100 Y C -0.635 175.390 175.900 0.207 0.000 1.021 100 Y CA -0.726 57.431 58.100 0.095 0.000 1.079 100 Y CB 2.295 40.707 38.460 -0.080 0.000 1.226 100 Y HN 0.601 nan 8.280 nan 0.000 0.460 101 F N 2.861 122.931 119.950 0.201 0.000 2.553 101 F HA 0.722 5.248 4.527 -0.001 0.000 0.335 101 F C -0.586 175.324 175.800 0.184 0.000 1.148 101 F CA -1.644 56.446 58.000 0.150 0.000 0.963 101 F CB 0.466 39.532 39.000 0.109 0.000 1.217 101 F HN 0.533 nan 8.300 nan 0.000 0.441 102 A N 6.813 129.676 122.820 0.071 0.000 2.454 102 A HA 0.455 4.775 4.320 -0.001 0.000 0.260 102 A C 0.237 177.658 177.584 -0.272 0.000 1.106 102 A CA -0.085 51.945 52.037 -0.012 0.000 0.780 102 A CB 0.195 19.290 19.000 0.158 0.000 1.044 102 A HN 0.977 nan 8.150 nan 0.000 0.498 103 L N 1.160 122.283 121.223 -0.166 0.000 2.445 103 L HA 0.334 4.674 4.340 -0.001 0.000 0.207 103 L C 1.002 177.854 176.870 -0.029 0.000 1.053 103 L CA 0.636 55.378 54.840 -0.164 0.000 0.841 103 L CB 0.074 42.076 42.059 -0.095 0.000 1.074 103 L HN 0.740 nan 8.230 nan 0.000 0.479 104 K N -0.773 119.651 120.400 0.041 0.000 2.536 104 K HA 0.507 4.826 4.320 -0.001 0.000 0.269 104 K C -0.373 176.364 176.600 0.230 0.000 0.965 104 K CA 0.077 56.420 56.287 0.094 0.000 0.860 104 K CB 2.188 34.723 32.500 0.058 0.000 1.423 104 K HN 0.066 nan 8.250 nan 0.000 0.438 105 G N 1.997 110.906 108.800 0.181 0.000 2.593 105 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.237 105 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.237 105 G C -1.371 173.613 174.900 0.140 0.000 1.312 105 G CA 0.281 45.498 45.100 0.196 0.000 0.896 105 G HN 0.838 nan 8.290 nan 0.000 0.574 106 K N -0.810 119.539 120.400 -0.085 0.000 2.527 106 K HA 0.805 5.124 4.320 -0.001 0.000 0.260 106 K C 0.093 176.109 176.600 -0.974 0.000 0.937 106 K CA -0.117 55.928 56.287 -0.404 0.000 0.826 106 K CB 1.869 34.239 32.500 -0.217 0.000 1.359 106 K HN 2.308 nan 8.250 nan 0.000 0.434 107 G N 0.262 108.348 108.800 -1.191 0.000 2.450 107 G HA2 0.654 4.614 3.960 -0.001 0.000 0.273 107 G HA3 0.654 4.614 3.960 -0.001 0.000 0.273 107 G C -1.140 173.393 174.900 -0.612 0.000 1.221 107 G CA -0.349 44.103 45.100 -1.079 0.000 0.900 107 G HN 0.997 nan 8.290 nan 0.000 0.483 108 G N -1.159 107.407 108.800 -0.389 0.000 2.576 108 G HA2 0.617 4.577 3.960 -0.001 0.000 0.290 108 G HA3 0.617 4.577 3.960 -0.001 0.000 0.290 108 G C -1.423 173.245 174.900 -0.387 0.000 1.442 108 G CA -0.240 44.528 45.100 -0.553 0.000 0.792 108 G HN 0.868 nan 8.290 nan 0.000 0.491 109 M N 0.943 120.193 119.600 -0.583 0.000 2.294 109 M HA 0.745 5.225 4.480 -0.001 0.000 0.335 109 M C -1.614 174.563 176.300 -0.206 0.000 1.079 109 M CA -1.035 54.043 55.300 -0.370 0.000 0.982 109 M CB 1.830 34.154 32.600 -0.460 0.000 1.651 109 M HN 0.486 nan 8.290 nan 0.000 0.437 110 L N 5.970 127.178 121.223 -0.026 0.000 2.296 110 L HA 0.659 4.999 4.340 -0.001 0.000 0.286 110 L C -1.903 175.012 176.870 0.074 0.000 1.023 110 L CA -0.226 54.677 54.840 0.106 0.000 0.812 110 L CB 1.398 43.458 42.059 0.003 0.000 1.223 110 L HN 0.738 nan 8.230 nan 0.000 0.421 111 L N 4.419 125.760 121.223 0.195 0.000 2.341 111 L HA 0.763 5.103 4.340 -0.001 0.000 0.267 111 L C -0.596 176.607 176.870 0.555 0.000 1.009 111 L CA -0.394 54.655 54.840 0.348 0.000 0.819 111 L CB 1.962 44.115 42.059 0.157 0.000 1.323 111 L HN 0.676 nan 8.230 nan 0.000 0.425 112 Q N -0.048 120.051 119.800 0.499 0.000 2.377 112 Q HA 0.656 4.996 4.340 -0.001 0.000 0.279 112 Q C -1.147 174.763 176.000 -0.150 0.000 1.049 112 Q CA -0.624 55.281 55.803 0.169 0.000 0.825 112 Q CB 2.308 31.024 28.738 -0.037 0.000 1.401 112 Q HN 0.758 nan 8.270 nan 0.000 0.404 113 T N -0.383 113.935 114.554 -0.393 0.000 2.952 113 T HA 0.566 4.915 4.350 -0.001 0.000 0.286 113 T C -2.108 172.506 174.700 -0.144 0.000 1.024 113 T CA -1.931 59.891 62.100 -0.463 0.000 1.029 113 T CB 1.305 69.722 68.868 -0.751 0.000 1.094 113 T HN 0.477 nan 8.240 nan 0.000 0.515 114 P HA 0.012 nan 4.420 nan 0.000 0.226 114 P C 1.123 178.350 177.300 -0.123 0.000 1.153 114 P CA 0.557 63.593 63.100 -0.106 0.000 0.777 114 P CB 0.131 31.721 31.700 -0.184 0.000 0.794 115 E N -1.324 118.787 120.200 -0.147 0.000 2.371 115 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 115 E C 1.647 178.192 176.600 -0.092 0.000 1.012 115 E CA 1.085 57.413 56.400 -0.120 0.000 0.860 115 E CB -0.543 29.079 29.700 -0.130 0.000 0.811 115 E HN 0.288 nan 8.360 nan 0.000 0.502 116 G N 1.540 110.283 108.800 -0.096 0.000 2.229 116 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.189 116 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.189 116 G C 0.059 174.937 174.900 -0.036 0.000 1.000 116 G CA 0.009 45.075 45.100 -0.058 0.000 0.663 116 G HN 0.271 nan 8.290 nan 0.000 0.493 117 E N 0.908 121.065 120.200 -0.073 0.000 2.360 117 E HA 0.573 4.922 4.350 -0.001 0.000 0.269 117 E C 0.306 176.960 176.600 0.089 0.000 1.022 117 E CA 0.323 56.719 56.400 -0.006 0.000 0.887 117 E CB 0.716 30.388 29.700 -0.046 0.000 0.990 117 E HN 0.781 nan 8.360 nan 0.000 0.426 118 A N 4.905 127.844 122.820 0.199 0.000 2.413 118 A HA 0.769 5.088 4.320 -0.001 0.000 0.307 118 A C -1.002 176.768 177.584 0.310 0.000 1.087 118 A CA -0.850 51.361 52.037 0.289 0.000 0.750 118 A CB 1.580 20.703 19.000 0.204 0.000 1.296 118 A HN 0.602 nan 8.150 nan 0.000 0.423 119 R N 0.023 120.706 120.500 0.305 0.000 2.668 119 R HA 0.489 4.828 4.340 -0.001 0.000 0.272 119 R C -2.275 174.135 176.300 0.183 0.000 1.019 119 R CA -0.427 55.780 56.100 0.178 0.000 0.894 119 R CB 1.855 32.169 30.300 0.023 0.000 1.228 119 R HN 0.685 nan 8.270 nan 0.000 0.460 120 F N 3.120 123.056 119.950 -0.023 0.000 2.507 120 F HA 0.563 5.090 4.527 -0.000 0.000 0.328 120 F C -0.801 174.950 175.800 -0.082 0.000 1.136 120 F CA -0.921 57.044 58.000 -0.059 0.000 0.930 120 F CB 1.022 39.996 39.000 -0.044 0.000 1.166 120 F HN 0.363 nan 8.300 nan 0.000 0.436 121 I N 5.646 125.805 120.570 -0.684 0.000 2.355 121 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 121 I C -0.189 175.495 176.117 -0.723 0.000 0.999 121 I CA -0.710 60.264 61.300 -0.544 0.000 1.163 121 I CB 1.532 39.318 38.000 -0.356 0.000 1.316 121 I HN 0.545 nan 8.210 nan 0.000 0.454 122 E N 6.674 126.561 120.200 -0.522 0.000 2.413 122 E HA 0.274 4.623 4.350 -0.001 0.000 0.263 122 E C -0.693 175.743 176.600 -0.274 0.000 1.015 122 E CA 0.315 56.471 56.400 -0.406 0.000 0.916 122 E CB 0.868 30.446 29.700 -0.204 0.000 0.947 122 E HN 0.440 nan 8.360 nan 0.000 0.440 123 M N 2.525 121.980 119.600 -0.243 0.000 2.393 123 M HA 0.281 4.761 4.480 -0.001 0.000 0.299 123 M C -0.699 175.571 176.300 -0.050 0.000 1.103 123 M CA -0.462 54.786 55.300 -0.086 0.000 0.910 123 M CB 2.116 34.758 32.600 0.070 0.000 1.659 123 M HN 0.517 nan 8.290 nan 0.000 0.445 124 E N 1.925 122.145 120.200 0.033 0.000 2.449 124 E HA 0.634 4.983 4.350 -0.001 0.000 0.278 124 E C -2.986 173.659 176.600 0.075 0.000 0.992 124 E CA -2.395 54.033 56.400 0.046 0.000 0.807 124 E CB 1.555 31.251 29.700 -0.007 0.000 1.350 124 E HN 0.177 nan 8.360 nan 0.000 0.462 125 P HA 0.005 nan 4.420 nan 0.000 0.258 125 P C 0.522 177.822 177.300 0.001 0.000 1.172 125 P CA 2.268 65.369 63.100 0.002 0.000 0.762 125 P CB 0.284 31.980 31.700 -0.007 0.000 0.764 126 G N 1.902 110.688 108.800 -0.023 0.000 2.232 126 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.226 126 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.226 126 G C 0.340 175.387 174.900 0.245 0.000 0.996 126 G CA -0.148 45.033 45.100 0.135 0.000 0.626 126 G HN 0.556 nan 8.290 nan 0.000 0.509 127 T N 1.916 116.565 114.554 0.159 0.000 2.870 127 T HA 0.526 4.875 4.350 -0.001 0.000 0.300 127 T C 0.502 175.362 174.700 0.267 0.000 0.989 127 T CA 0.461 62.656 62.100 0.158 0.000 1.139 127 T CB 1.063 69.979 68.868 0.080 0.000 0.920 127 T HN 0.326 nan 8.240 nan 0.000 0.537 128 I N 3.475 124.170 120.570 0.209 0.000 2.378 128 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 128 I C -0.383 175.802 176.117 0.113 0.000 0.992 128 I CA -0.952 60.470 61.300 0.203 0.000 1.154 128 I CB 1.740 39.794 38.000 0.090 0.000 1.315 128 I HN 0.258 nan 8.210 nan 0.000 0.448 129 V N 6.613 126.598 119.914 0.118 0.000 2.459 129 V HA 0.234 4.354 4.120 -0.001 0.000 0.295 129 V C -0.856 175.293 176.094 0.091 0.000 1.029 129 V CA -0.746 61.577 62.300 0.039 0.000 0.874 129 V CB 1.729 33.499 31.823 -0.088 0.000 0.985 129 V HN 0.484 nan 8.190 nan 0.000 0.438 130 Y N 5.087 125.344 120.300 -0.071 0.000 2.353 130 Y HA 0.575 5.124 4.550 -0.001 0.000 0.340 130 Y C -0.250 175.570 175.900 -0.133 0.000 0.972 130 Y CA -0.737 57.323 58.100 -0.068 0.000 1.157 130 Y CB 1.426 39.844 38.460 -0.069 0.000 1.157 130 Y HN 0.384 nan 8.280 nan 0.000 0.495 131 V N 10.177 129.745 119.914 -0.578 0.000 2.320 131 V HA 0.302 4.421 4.120 -0.001 0.000 0.265 131 V C -2.111 173.510 176.094 -0.789 0.000 1.048 131 V CA -1.877 60.075 62.300 -0.581 0.000 0.865 131 V CB 0.365 31.943 31.823 -0.408 0.000 1.043 131 V HN 0.712 nan 8.190 nan 0.000 0.474 132 P HA 0.287 nan 4.420 nan 0.000 0.274 132 P C -2.655 174.659 177.300 0.023 0.000 1.246 132 P CA -1.746 61.083 63.100 -0.452 0.000 0.795 132 P CB -0.141 31.497 31.700 -0.104 0.000 1.006 133 P HA -0.056 nan 4.420 nan 0.000 0.266 133 P C -0.492 176.889 177.300 0.135 0.000 1.193 133 P CA 0.794 63.863 63.100 -0.051 0.000 0.770 133 P CB -0.217 31.343 31.700 -0.233 0.000 0.836 134 Y N -2.680 117.772 120.300 0.253 0.000 4.894 134 Y HA -0.205 4.345 4.550 -0.001 0.000 0.270 134 Y C -0.001 176.024 175.900 0.209 0.000 0.930 134 Y CA 0.712 58.927 58.100 0.192 0.000 1.814 134 Y CB -2.843 35.653 38.460 0.059 0.000 1.235 134 Y HN 0.388 nan 8.280 nan 0.000 0.480 135 W N 1.537 122.946 121.300 0.182 0.000 2.338 135 W HA 0.712 5.372 4.660 -0.000 0.000 0.307 135 W C 0.490 176.922 176.519 -0.145 0.000 1.167 135 W CA -0.293 57.082 57.345 0.049 0.000 1.208 135 W CB 0.796 30.253 29.460 -0.004 0.000 1.228 135 W HN 0.207 nan 8.180 nan 0.000 0.499 136 A N 4.544 127.159 122.820 -0.342 0.000 2.351 136 A HA 0.549 4.868 4.320 -0.001 0.000 0.257 136 A C -0.297 177.234 177.584 -0.089 0.000 1.087 136 A CA -0.082 51.507 52.037 -0.747 0.000 0.798 136 A CB 0.202 18.187 19.000 -1.691 0.000 1.033 136 A HN 0.721 nan 8.150 nan 0.000 0.488 137 H N -0.135 118.809 119.070 -0.210 0.000 2.996 137 H HA 0.778 5.333 4.556 -0.001 0.000 0.368 137 H C -1.072 174.142 175.328 -0.190 0.000 1.185 137 H CA -0.909 55.062 56.048 -0.128 0.000 1.160 137 H CB 1.201 30.811 29.762 -0.254 0.000 1.820 137 H HN 0.840 nan 8.280 nan 0.000 0.547 138 R N 1.410 121.737 120.500 -0.289 0.000 2.698 138 R HA 0.473 4.812 4.340 -0.001 0.000 0.275 138 R C -1.463 174.674 176.300 -0.272 0.000 1.001 138 R CA -0.440 55.438 56.100 -0.371 0.000 0.896 138 R CB 2.327 32.209 30.300 -0.696 0.000 1.218 138 R HN 0.707 nan 8.270 nan 0.000 0.462 139 T N 4.505 118.946 114.554 -0.188 0.000 2.867 139 T HA 0.537 4.886 4.350 -0.001 0.000 0.282 139 T C -0.465 174.257 174.700 0.036 0.000 1.000 139 T CA -0.519 61.511 62.100 -0.118 0.000 1.042 139 T CB 0.798 69.594 68.868 -0.120 0.000 0.973 139 T HN 0.296 nan 8.240 nan 0.000 0.465 140 I N 3.163 123.801 120.570 0.113 0.000 2.545 140 I HA 0.397 4.566 4.170 -0.001 0.000 0.292 140 I C -0.152 176.025 176.117 0.101 0.000 1.040 140 I CA -1.036 60.351 61.300 0.146 0.000 1.068 140 I CB 1.878 39.959 38.000 0.134 0.000 1.251 140 I HN 0.520 nan 8.210 nan 0.000 0.424 141 N N 3.740 122.525 118.700 0.143 0.000 2.457 141 N HA 0.220 4.960 4.740 -0.001 0.000 0.250 141 N C 0.335 175.686 175.510 -0.265 0.000 0.982 141 N CA -0.126 52.934 53.050 0.017 0.000 0.941 141 N CB 1.143 39.786 38.487 0.259 0.000 1.120 141 N HN 0.705 nan 8.380 nan 0.000 0.505 142 T N 0.068 114.279 114.554 -0.572 0.000 3.214 142 T HA 0.432 4.781 4.350 -0.001 0.000 0.264 142 T C 0.678 175.113 174.700 -0.441 0.000 1.012 142 T CA -0.513 60.926 62.100 -1.102 0.000 0.901 142 T CB -0.047 68.247 68.868 -0.957 0.000 1.070 142 T HN 0.336 nan 8.240 nan 0.000 0.561 143 G N 0.829 109.522 108.800 -0.178 0.000 3.108 143 G HA2 0.524 4.484 3.960 -0.001 0.000 0.268 143 G HA3 0.524 4.484 3.960 -0.001 0.000 0.268 143 G C -0.202 174.731 174.900 0.055 0.000 1.361 143 G CA -0.423 44.654 45.100 -0.038 0.000 1.047 143 G HN 0.207 nan 8.290 nan 0.000 0.540 144 D N -1.358 119.071 120.400 0.048 0.000 2.389 144 D HA 0.131 4.771 4.640 -0.001 0.000 0.206 144 D C 0.602 176.935 176.300 0.055 0.000 1.055 144 D CA 0.440 54.470 54.000 0.050 0.000 0.856 144 D CB 0.408 41.232 40.800 0.040 0.000 0.957 144 D HN 0.042 nan 8.370 nan 0.000 0.509 145 K N 0.562 120.999 120.400 0.062 0.000 2.211 145 K HA 0.492 4.812 4.320 -0.001 0.000 0.237 145 K C -2.638 174.030 176.600 0.113 0.000 1.002 145 K CA -2.259 54.077 56.287 0.083 0.000 0.885 145 K CB 0.559 33.101 32.500 0.069 0.000 1.136 145 K HN -0.081 nan 8.250 nan 0.000 0.448 146 P HA 0.086 nan 4.420 nan 0.000 0.271 146 P C -0.789 176.612 177.300 0.168 0.000 1.216 146 P CA -0.097 63.056 63.100 0.088 0.000 0.776 146 P CB 0.223 31.916 31.700 -0.013 0.000 0.881 147 F N 4.989 124.940 119.950 0.002 0.000 2.388 147 F HA 0.501 5.027 4.527 -0.001 0.000 0.358 147 F C -0.747 175.073 175.800 0.033 0.000 1.122 147 F CA -1.343 56.695 58.000 0.064 0.000 1.056 147 F CB 0.022 39.103 39.000 0.134 0.000 1.155 147 F HN 0.132 nan 8.300 nan 0.000 0.461 148 I N 8.060 128.540 120.570 -0.150 0.000 2.433 148 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 148 I C -1.050 174.862 176.117 -0.341 0.000 1.001 148 I CA -0.811 60.287 61.300 -0.338 0.000 1.119 148 I CB 1.544 39.447 38.000 -0.160 0.000 1.289 148 I HN 0.508 nan 8.210 nan 0.000 0.438 149 F N 5.006 124.773 119.950 -0.304 0.000 2.686 149 F HA 0.720 5.247 4.527 -0.001 0.000 0.311 149 F C -1.787 173.989 175.800 -0.040 0.000 1.128 149 F CA -1.355 56.522 58.000 -0.206 0.000 0.946 149 F CB 1.142 39.983 39.000 -0.266 0.000 1.336 149 F HN 0.223 nan 8.300 nan 0.000 0.457 150 L N 2.547 123.943 121.223 0.287 0.000 2.307 150 L HA 0.933 5.273 4.340 -0.001 0.000 0.284 150 L C -0.803 176.207 176.870 0.234 0.000 1.023 150 L CA -0.664 54.319 54.840 0.238 0.000 0.810 150 L CB 1.177 43.375 42.059 0.232 0.000 1.231 150 L HN 1.041 nan 8.230 nan 0.000 0.423 151 A N 5.719 128.613 122.820 0.124 0.000 2.342 151 A HA 0.850 5.169 4.320 -0.001 0.000 0.323 151 A C -1.487 176.175 177.584 0.130 0.000 1.125 151 A CA -0.505 51.433 52.037 -0.165 0.000 0.785 151 A CB 1.011 19.757 19.000 -0.424 0.000 1.221 151 A HN 0.663 nan 8.150 nan 0.000 0.463 152 L N 2.654 123.935 121.223 0.096 0.000 2.381 152 L HA 0.695 5.035 4.340 -0.001 0.000 0.274 152 L C -0.903 176.088 176.870 0.203 0.000 0.988 152 L CA -0.394 54.523 54.840 0.128 0.000 0.824 152 L CB 1.534 43.621 42.059 0.047 0.000 1.263 152 L HN 0.798 nan 8.230 nan 0.000 0.410 153 Y N 1.349 121.659 120.300 0.016 0.000 2.597 153 Y HA 0.765 5.315 4.550 -0.001 0.000 0.340 153 Y C -2.950 172.934 175.900 -0.026 0.000 1.097 153 Y CA -3.235 54.859 58.100 -0.010 0.000 1.037 153 Y CB 0.934 39.403 38.460 0.015 0.000 1.305 153 Y HN 0.288 nan 8.280 nan 0.000 0.463 154 P HA 0.079 nan 4.420 nan 0.000 0.265 154 P C 0.291 177.562 177.300 -0.049 0.000 1.193 154 P CA 0.743 63.819 63.100 -0.040 0.000 0.765 154 P CB 1.149 32.826 31.700 -0.039 0.000 0.823 155 A N 3.521 126.297 122.820 -0.073 0.000 2.070 155 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 155 A C 1.318 178.898 177.584 -0.006 0.000 1.159 155 A CA 1.854 53.855 52.037 -0.060 0.000 0.656 155 A CB -0.879 18.090 19.000 -0.053 0.000 0.800 155 A HN 0.632 nan 8.150 nan 0.000 0.453 156 D N -1.228 119.170 120.400 -0.003 0.000 2.388 156 D HA 0.420 5.059 4.640 -0.001 0.000 0.221 156 D C 1.199 177.506 176.300 0.012 0.000 1.133 156 D CA 0.577 54.584 54.000 0.011 0.000 0.831 156 D CB -0.244 40.562 40.800 0.010 0.000 0.962 156 D HN 0.234 nan 8.370 nan 0.000 0.502 157 A N 0.837 123.650 122.820 -0.011 0.000 1.898 157 A HA 0.395 4.715 4.320 -0.001 0.000 0.216 157 A C 1.642 179.264 177.584 0.063 0.000 1.181 157 A CA 1.221 53.203 52.037 -0.092 0.000 0.620 157 A CB -1.118 17.635 19.000 -0.412 0.000 0.819 157 A HN 0.748 nan 8.150 nan 0.000 0.442 158 G N -1.201 107.657 108.800 0.098 0.000 2.855 158 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.352 158 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.352 158 G C -0.280 174.751 174.900 0.219 0.000 1.415 158 G CA 0.041 45.227 45.100 0.142 0.000 0.871 158 G HN 1.774 nan 8.290 nan 0.000 0.543 159 H N -1.574 117.505 119.070 0.015 0.000 2.717 159 H HA 0.745 5.300 4.556 -0.001 0.000 0.366 159 H C -1.231 174.051 175.328 -0.076 0.000 1.132 159 H CA -0.623 55.316 56.048 -0.183 0.000 1.180 159 H CB 2.695 32.257 29.762 -0.334 0.000 1.678 159 H HN 0.560 nan 8.280 nan 0.000 0.537 160 D N 2.928 123.268 120.400 -0.100 0.000 2.363 160 D HA 0.138 4.778 4.640 -0.001 0.000 0.258 160 D C -0.644 175.639 176.300 -0.029 0.000 1.259 160 D CA -0.436 53.548 54.000 -0.026 0.000 0.921 160 D CB 0.268 41.111 40.800 0.073 0.000 1.201 160 D HN 0.578 nan 8.370 nan 0.000 0.524 161 Y N 1.540 121.858 120.300 0.031 0.000 2.420 161 Y HA 0.166 4.715 4.550 -0.001 0.000 0.292 161 Y C 2.427 178.366 175.900 0.065 0.000 1.119 161 Y CA 0.643 58.807 58.100 0.106 0.000 1.229 161 Y CB -0.028 38.498 38.460 0.110 0.000 1.026 161 Y HN 0.486 nan 8.280 nan 0.000 0.554 162 G N 0.336 109.235 108.800 0.164 0.000 2.719 162 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 162 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 162 G C 1.756 176.677 174.900 0.035 0.000 1.234 162 G CA 2.192 47.337 45.100 0.074 0.000 0.788 162 G HN 0.324 nan 8.290 nan 0.000 0.619 163 T N 1.632 116.203 114.554 0.028 0.000 2.570 163 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 163 T C 2.342 177.032 174.700 -0.018 0.000 1.071 163 T CA 1.537 63.634 62.100 -0.004 0.000 1.172 163 T CB -0.236 68.630 68.868 -0.002 0.000 0.864 163 T HN 0.119 nan 8.240 nan 0.000 0.421 164 I N 1.762 122.341 120.570 0.016 0.000 2.163 164 I HA -0.153 4.017 4.170 -0.001 0.000 0.243 164 I C 2.972 179.022 176.117 -0.112 0.000 1.085 164 I CA 1.305 62.573 61.300 -0.054 0.000 1.347 164 I CB -1.730 36.295 38.000 0.042 0.000 1.044 164 I HN 0.226 nan 8.210 nan 0.000 0.408 165 A N 0.018 122.786 122.820 -0.086 0.000 2.076 165 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 165 A C 2.264 179.692 177.584 -0.259 0.000 1.160 165 A CA 2.162 54.026 52.037 -0.287 0.000 0.653 165 A CB -0.407 18.556 19.000 -0.061 0.000 0.801 165 A HN 0.468 nan 8.150 nan 0.000 0.455 166 E N -0.573 119.539 120.200 -0.146 0.000 2.175 166 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 166 E C 1.801 178.331 176.600 -0.117 0.000 0.934 166 E CA 0.926 57.254 56.400 -0.121 0.000 0.870 166 E CB -0.010 29.643 29.700 -0.078 0.000 0.838 166 E HN 0.278 nan 8.360 nan 0.000 0.474 167 K N 0.287 120.622 120.400 -0.108 0.000 2.262 167 K HA 0.254 4.574 4.320 -0.001 0.000 0.200 167 K C 1.051 177.587 176.600 -0.107 0.000 1.049 167 K CA 0.755 56.983 56.287 -0.099 0.000 0.979 167 K CB -0.238 32.206 32.500 -0.093 0.000 0.773 167 K HN 0.272 nan 8.250 nan 0.000 0.474 168 G N 1.312 110.034 108.800 -0.131 0.000 2.752 168 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.234 168 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.234 168 G C -0.494 174.354 174.900 -0.087 0.000 1.367 168 G CA -0.496 44.565 45.100 -0.066 0.000 0.879 168 G HN 0.124 nan 8.290 nan 0.000 0.563 169 F N 0.481 120.393 119.950 -0.063 0.000 2.403 169 F HA 0.499 5.025 4.527 -0.000 0.000 0.326 169 F C 1.938 177.724 175.800 -0.024 0.000 1.081 169 F CA 0.298 58.275 58.000 -0.037 0.000 1.041 169 F CB 1.979 40.959 39.000 -0.034 0.000 1.234 169 F HN 0.621 nan 8.300 nan 0.000 0.503 170 S N -0.181 115.599 115.700 0.133 0.000 2.515 170 S HA 0.069 4.539 4.470 -0.001 0.000 0.231 170 S C 0.303 174.958 174.600 0.091 0.000 0.987 170 S CA 0.473 58.720 58.200 0.078 0.000 0.936 170 S CB -0.275 62.956 63.200 0.052 0.000 0.766 170 S HN 0.383 nan 8.310 nan 0.000 0.528 171 K N 1.374 121.854 120.400 0.133 0.000 2.395 171 K HA 0.571 4.890 4.320 -0.001 0.000 0.247 171 K C -0.519 176.113 176.600 0.054 0.000 0.973 171 K CA -0.807 55.525 56.287 0.075 0.000 0.828 171 K CB 2.068 34.604 32.500 0.059 0.000 1.272 171 K HN 0.253 nan 8.250 nan 0.000 0.439 172 I N -1.728 118.849 120.570 0.012 0.000 2.785 172 I HA 0.510 4.680 4.170 -0.001 0.000 0.302 172 I C -0.588 175.507 176.117 -0.035 0.000 1.069 172 I CA -1.117 60.185 61.300 0.004 0.000 1.045 172 I CB 1.651 39.674 38.000 0.038 0.000 1.236 172 I HN 0.136 nan 8.210 nan 0.000 0.429 173 V N 5.323 125.224 119.914 -0.021 0.000 2.357 173 V HA 0.609 4.729 4.120 -0.001 0.000 0.284 173 V C 0.408 176.601 176.094 0.165 0.000 1.018 173 V CA -0.474 61.806 62.300 -0.032 0.000 0.841 173 V CB 1.170 32.894 31.823 -0.167 0.000 0.991 173 V HN 0.745 nan 8.190 nan 0.000 0.437 174 V N 1.607 121.588 119.914 0.111 0.000 3.164 174 V HA 0.751 4.871 4.120 -0.001 0.000 0.313 174 V C -0.607 175.496 176.094 0.014 0.000 1.188 174 V CA -0.858 61.450 62.300 0.013 0.000 1.058 174 V CB 2.236 34.044 31.823 -0.025 0.000 1.110 174 V HN 0.830 nan 8.190 nan 0.000 0.453 175 E N 0.013 120.089 120.200 -0.207 0.000 2.176 175 E HA 0.494 4.843 4.350 -0.001 0.000 0.267 175 E C -1.088 175.476 176.600 -0.060 0.000 0.893 175 E CA -0.419 55.914 56.400 -0.111 0.000 0.761 175 E CB 1.738 31.251 29.700 -0.311 0.000 1.133 175 E HN 0.853 nan 8.360 nan 0.000 0.409 176 E N 4.198 124.399 120.200 0.001 0.000 2.914 176 E HA 0.097 4.446 4.350 -0.001 0.000 0.246 176 E C -0.723 175.886 176.600 0.015 0.000 1.146 176 E CA -0.345 56.054 56.400 -0.001 0.000 0.803 176 E CB 0.435 30.137 29.700 0.003 0.000 1.409 176 E HN 0.672 nan 8.360 nan 0.000 0.392 177 N N 0.937 119.644 118.700 0.012 0.000 2.666 177 N HA -0.247 4.492 4.740 -0.001 0.000 0.248 177 N C -0.030 175.503 175.510 0.039 0.000 1.118 177 N CA 1.289 54.352 53.050 0.022 0.000 0.722 177 N CB -1.356 37.139 38.487 0.014 0.000 1.050 177 N HN 0.586 nan 8.380 nan 0.000 0.550 178 G N -1.200 107.636 108.800 0.061 0.000 2.340 178 G HA2 0.267 4.227 3.960 -0.001 0.000 0.298 178 G HA3 0.267 4.227 3.960 -0.001 0.000 0.298 178 G C -1.631 173.341 174.900 0.120 0.000 1.498 178 G CA -0.580 44.568 45.100 0.080 0.000 0.847 178 G HN 0.348 nan 8.290 nan 0.000 0.594 179 K N 0.526 120.999 120.400 0.123 0.000 2.412 179 K HA 0.444 4.764 4.320 -0.001 0.000 0.284 179 K C -0.691 175.945 176.600 0.061 0.000 1.046 179 K CA -0.054 56.312 56.287 0.132 0.000 0.999 179 K CB 0.497 33.022 32.500 0.042 0.000 0.941 179 K HN 0.314 nan 8.250 nan 0.000 0.474 180 V N 5.146 125.093 119.914 0.055 0.000 2.577 180 V HA 0.219 4.338 4.120 -0.001 0.000 0.303 180 V C -0.531 175.522 176.094 -0.068 0.000 1.042 180 V CA -1.057 61.240 62.300 -0.005 0.000 0.872 180 V CB 1.906 33.736 31.823 0.012 0.000 0.998 180 V HN 0.489 nan 8.190 nan 0.000 0.423 181 V N 5.665 125.513 119.914 -0.110 0.000 2.383 181 V HA 0.630 4.749 4.120 -0.001 0.000 0.275 181 V C -0.032 176.027 176.094 -0.057 0.000 1.036 181 V CA -0.251 61.959 62.300 -0.150 0.000 0.889 181 V CB 1.551 33.261 31.823 -0.188 0.000 0.985 181 V HN 0.640 nan 8.190 nan 0.000 0.459 182 V N 5.386 125.277 119.914 -0.038 0.000 3.160 182 V HA 0.646 4.766 4.120 -0.001 0.000 0.310 182 V C -0.597 175.501 176.094 0.006 0.000 1.181 182 V CA -1.127 61.168 62.300 -0.008 0.000 1.047 182 V CB 2.765 34.587 31.823 -0.002 0.000 1.068 182 V HN 0.881 nan 8.190 nan 0.000 0.441 183 K N 2.696 123.105 120.400 0.014 0.000 2.414 183 K HA 0.386 4.705 4.320 -0.001 0.000 0.272 183 K C -0.505 176.109 176.600 0.023 0.000 0.993 183 K CA 0.224 56.524 56.287 0.022 0.000 0.964 183 K CB 0.236 32.747 32.500 0.018 0.000 0.925 183 K HN 0.758 nan 8.250 nan 0.000 0.487 184 D N 0.288 120.705 120.400 0.029 0.000 2.414 184 D HA 0.402 5.042 4.640 -0.001 0.000 0.241 184 D C -0.861 175.450 176.300 0.017 0.000 1.008 184 D CA -0.609 53.408 54.000 0.028 0.000 1.001 184 D CB 0.952 41.778 40.800 0.043 0.000 1.277 184 D HN 0.524 nan 8.370 nan 0.000 0.538 185 N N 0.000 118.707 118.700 0.011 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 185 N CA 0.000 53.050 53.050 0.000 0.000 0.885 185 N CB 0.000 38.488 38.487 0.001 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667