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 1g9m_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 1 K CB 0.000 32.521 32.500 0.035 0.000 1.064 2 K N 2.305 122.742 120.400 0.062 0.000 2.557 2 K HA 0.394 4.713 4.320 -0.000 0.000 0.261 2 K C -1.884 174.765 176.600 0.082 0.000 0.932 2 K CA -0.603 55.724 56.287 0.068 0.000 0.829 2 K CB 2.272 34.816 32.500 0.073 0.000 1.358 2 K HN 0.379 nan 8.250 nan 0.000 0.430 3 V N 2.873 122.833 119.914 0.076 0.000 2.495 3 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 3 V C -0.389 175.756 176.094 0.084 0.000 1.031 3 V CA -0.926 61.426 62.300 0.086 0.000 0.871 3 V CB 1.937 33.810 31.823 0.084 0.000 0.988 3 V HN 0.429 nan 8.190 nan 0.000 0.432 4 V N 5.712 125.681 119.914 0.091 0.000 2.656 4 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 4 V C -0.765 175.384 176.094 0.092 0.000 1.051 4 V CA -0.671 61.675 62.300 0.076 0.000 0.893 4 V CB 1.923 33.780 31.823 0.056 0.000 0.999 4 V HN 0.558 nan 8.190 nan 0.000 0.426 5 L N 3.392 124.673 121.223 0.097 0.000 2.325 5 L HA 0.930 5.269 4.340 -0.000 0.000 0.278 5 L C 0.524 177.455 176.870 0.101 0.000 1.023 5 L CA 0.256 55.187 54.840 0.151 0.000 0.811 5 L CB 1.690 43.867 42.059 0.198 0.000 1.249 5 L HN 0.823 nan 8.230 nan 0.000 0.431 6 G N 1.711 110.584 108.800 0.122 0.000 2.574 6 G HA2 0.626 4.586 3.960 -0.000 0.000 0.299 6 G HA3 0.626 4.586 3.960 -0.000 0.000 0.299 6 G C -1.268 173.711 174.900 0.131 0.000 1.298 6 G CA -0.700 44.443 45.100 0.072 0.000 0.952 6 G HN 0.414 nan 8.290 nan 0.000 0.477 7 K N 0.868 121.315 120.400 0.078 0.000 2.156 7 K HA 0.278 4.598 4.320 -0.000 0.000 0.271 7 K C 0.086 176.785 176.600 0.164 0.000 0.995 7 K CA -0.709 55.673 56.287 0.160 0.000 0.890 7 K CB 2.240 34.745 32.500 0.009 0.000 1.073 7 K HN 0.497 nan 8.250 nan 0.000 0.454 8 K N 1.066 121.603 120.400 0.229 0.000 2.472 8 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 8 K C 0.716 177.378 176.600 0.103 0.000 1.028 8 K CA 1.171 57.537 56.287 0.132 0.000 1.045 8 K CB 0.021 32.593 32.500 0.119 0.000 0.902 8 K HN 0.815 nan 8.250 nan 0.000 0.478 9 G N 2.981 111.817 108.800 0.060 0.000 2.225 9 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.254 9 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.254 9 G C 0.135 175.055 174.900 0.033 0.000 0.988 9 G CA 0.414 45.541 45.100 0.044 0.000 0.625 9 G HN 0.731 nan 8.290 nan 0.000 0.527 10 D N 0.050 120.472 120.400 0.036 0.000 2.440 10 D HA 0.639 5.278 4.640 -0.000 0.000 0.269 10 D C 0.439 176.737 176.300 -0.004 0.000 1.249 10 D CA 0.688 54.697 54.000 0.015 0.000 1.055 10 D CB 0.546 41.352 40.800 0.009 0.000 1.104 10 D HN 0.059 nan 8.370 nan 0.000 0.561 11 T N 0.211 114.754 114.554 -0.017 0.000 2.864 11 T HA 0.427 4.777 4.350 -0.000 0.000 0.299 11 T C -0.953 173.719 174.700 -0.045 0.000 1.011 11 T CA -0.526 61.554 62.100 -0.033 0.000 0.975 11 T CB 1.111 69.960 68.868 -0.031 0.000 0.962 11 T HN 0.117 nan 8.240 nan 0.000 0.448 12 V N 3.147 123.023 119.914 -0.064 0.000 2.547 12 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 12 V C -0.334 175.694 176.094 -0.111 0.000 1.040 12 V CA -0.675 61.579 62.300 -0.076 0.000 0.913 12 V CB 1.566 33.343 31.823 -0.077 0.000 0.992 12 V HN 0.922 nan 8.190 nan 0.000 0.449 13 E N 5.727 125.869 120.200 -0.096 0.000 2.171 13 E HA 0.502 4.851 4.350 -0.000 0.000 0.271 13 E C -1.695 174.836 176.600 -0.115 0.000 0.916 13 E CA -0.725 55.608 56.400 -0.113 0.000 0.774 13 E CB 1.689 31.348 29.700 -0.068 0.000 1.128 13 E HN 0.735 nan 8.360 nan 0.000 0.403 14 L N 4.438 125.549 121.223 -0.188 0.000 2.316 14 L HA 0.314 4.653 4.340 -0.000 0.000 0.280 14 L C 0.616 177.512 176.870 0.043 0.000 1.006 14 L CA -0.818 53.948 54.840 -0.123 0.000 0.836 14 L CB 1.493 43.345 42.059 -0.345 0.000 1.221 14 L HN 0.662 nan 8.230 nan 0.000 0.418 15 T N -0.946 113.691 114.554 0.138 0.000 2.788 15 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 15 T C -0.128 174.762 174.700 0.317 0.000 1.007 15 T CA -0.570 61.639 62.100 0.181 0.000 1.005 15 T CB 1.744 70.664 68.868 0.086 0.000 1.012 15 T HN 0.724 nan 8.240 nan 0.000 0.530 16 c N 2.367 121.092 118.600 0.208 0.000 3.096 16 c HA 0.462 5.031 4.570 -0.000 0.000 0.391 16 c C -0.478 173.655 174.090 0.073 0.000 1.085 16 c CA -0.399 56.012 56.329 0.136 0.000 1.289 16 c CB -0.492 42.100 42.510 0.137 0.000 1.685 16 c HN 1.125 nan 8.230 nan 0.000 0.515 17 T N 4.564 119.139 114.554 0.035 0.000 2.859 17 T HA 0.766 5.116 4.350 -0.000 0.000 0.281 17 T C 0.527 175.255 174.700 0.046 0.000 1.005 17 T CA 0.203 62.309 62.100 0.011 0.000 1.025 17 T CB 1.750 70.609 68.868 -0.015 0.000 0.977 17 T HN 1.121 nan 8.240 nan 0.000 0.458 18 A N 1.568 124.440 122.820 0.087 0.000 2.274 18 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 18 A C 1.500 179.112 177.584 0.046 0.000 1.191 18 A CA -0.539 51.556 52.037 0.097 0.000 0.889 18 A CB 0.194 19.316 19.000 0.203 0.000 1.294 18 A HN 0.750 nan 8.150 nan 0.000 0.506 19 S N -0.585 115.137 115.700 0.037 0.000 2.395 19 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 19 S C 0.967 175.581 174.600 0.022 0.000 1.027 19 S CA 1.231 59.443 58.200 0.021 0.000 0.965 19 S CB -0.214 62.994 63.200 0.013 0.000 0.812 19 S HN 0.765 nan 8.310 nan 0.000 0.482 20 Q N 0.381 120.203 119.800 0.036 0.000 2.240 20 Q HA 0.526 4.866 4.340 -0.000 0.000 0.260 20 Q C -1.380 174.643 176.000 0.038 0.000 1.018 20 Q CA -0.924 54.899 55.803 0.033 0.000 0.898 20 Q CB 0.698 29.457 28.738 0.035 0.000 1.301 20 Q HN -0.188 nan 8.270 nan 0.000 0.469 21 K N 0.883 121.299 120.400 0.027 0.000 3.165 21 K HA 0.229 4.549 4.320 -0.000 0.000 0.259 21 K C -0.748 175.878 176.600 0.044 0.000 1.282 21 K CA -0.030 56.269 56.287 0.019 0.000 1.259 21 K CB 0.149 32.652 32.500 0.006 0.000 1.546 21 K HN 0.372 nan 8.250 nan 0.000 0.384 22 K N 0.155 120.603 120.400 0.081 0.000 2.378 22 K HA 0.283 4.603 4.320 -0.000 0.000 0.252 22 K C -0.751 175.967 176.600 0.196 0.000 0.931 22 K CA -0.486 55.865 56.287 0.107 0.000 0.794 22 K CB 1.639 34.188 32.500 0.080 0.000 1.181 22 K HN 0.046 nan 8.250 nan 0.000 0.425 23 S N 5.909 121.740 115.700 0.218 0.000 2.465 23 S HA 0.170 4.640 4.470 -0.000 0.000 0.307 23 S C 0.390 175.114 174.600 0.206 0.000 1.187 23 S CA -0.604 57.803 58.200 0.345 0.000 1.141 23 S CB -0.893 62.519 63.200 0.353 0.000 1.108 23 S HN 0.485 nan 8.310 nan 0.000 0.525 24 I N 1.890 122.543 120.570 0.138 0.000 3.474 24 I HA 0.623 4.792 4.170 -0.000 0.000 0.294 24 I C -0.045 175.902 176.117 -0.283 0.000 1.185 24 I CA -1.503 59.750 61.300 -0.079 0.000 1.003 24 I CB 0.798 38.754 38.000 -0.075 0.000 1.327 24 I HN 0.281 nan 8.210 nan 0.000 0.541 25 Q N 1.526 121.194 119.800 -0.220 0.000 2.279 25 Q HA 0.491 4.831 4.340 -0.000 0.000 0.256 25 Q C -1.217 174.632 176.000 -0.252 0.000 0.937 25 Q CA -0.096 55.571 55.803 -0.227 0.000 0.933 25 Q CB 0.841 29.500 28.738 -0.132 0.000 1.189 25 Q HN 0.522 nan 8.270 nan 0.000 0.417 26 F N 1.823 121.489 119.950 -0.473 0.000 2.664 26 F HA 0.781 5.308 4.527 -0.000 0.000 0.317 26 F C -1.454 174.248 175.800 -0.163 0.000 1.108 26 F CA -0.939 56.790 58.000 -0.452 0.000 0.957 26 F CB 1.552 40.091 39.000 -0.768 0.000 1.365 26 F HN 0.648 nan 8.300 nan 0.000 0.475 27 H N -1.617 117.129 119.070 -0.541 0.000 3.094 27 H HA 0.281 4.837 4.556 -0.000 0.000 0.335 27 H C -2.608 172.663 175.328 -0.095 0.000 1.254 27 H CA -1.347 54.451 56.048 -0.416 0.000 1.240 27 H CB 0.456 30.040 29.762 -0.295 0.000 1.936 27 H HN 0.864 nan 8.280 nan 0.000 0.536 28 W N 1.735 123.055 121.300 0.034 0.000 2.570 28 W HA 0.669 5.329 4.660 -0.001 0.000 0.337 28 W C -0.119 176.490 176.519 0.149 0.000 1.067 28 W CA -0.401 57.006 57.345 0.104 0.000 1.229 28 W CB 1.823 31.391 29.460 0.180 0.000 1.355 28 W HN 0.528 nan 8.180 nan 0.000 0.555 29 K N 1.199 121.835 120.400 0.393 0.000 2.469 29 K HA 0.375 4.694 4.320 -0.000 0.000 0.268 29 K C -0.260 176.481 176.600 0.234 0.000 1.027 29 K CA -1.050 55.398 56.287 0.267 0.000 0.893 29 K CB 1.552 34.151 32.500 0.165 0.000 1.460 29 K HN 0.476 nan 8.250 nan 0.000 0.449 30 N N -1.061 117.682 118.700 0.072 0.000 2.786 30 N HA 0.073 4.813 4.740 -0.000 0.000 0.315 30 N C 0.685 176.126 175.510 -0.114 0.000 1.359 30 N CA -0.243 52.717 53.050 -0.150 0.000 0.846 30 N CB -0.404 37.950 38.487 -0.222 0.000 1.117 30 N HN 0.467 nan 8.380 nan 0.000 0.541 31 S N -2.015 113.587 115.700 -0.163 0.000 2.489 31 S HA 0.061 4.530 4.470 -0.000 0.000 0.228 31 S C 0.180 174.748 174.600 -0.052 0.000 0.995 31 S CA 0.152 58.296 58.200 -0.094 0.000 0.934 31 S CB -0.588 62.551 63.200 -0.101 0.000 0.771 31 S HN 0.552 nan 8.310 nan 0.000 0.522 32 N N 1.547 120.219 118.700 -0.046 0.000 2.458 32 N HA 0.198 4.938 4.740 -0.000 0.000 0.274 32 N C -0.351 175.155 175.510 -0.006 0.000 1.242 32 N CA -0.081 52.956 53.050 -0.023 0.000 0.904 32 N CB 0.418 38.892 38.487 -0.023 0.000 1.206 32 N HN 0.272 nan 8.380 nan 0.000 0.510 33 Q N -0.129 119.673 119.800 0.003 0.000 2.439 33 Q HA -0.180 4.160 4.340 -0.000 0.000 0.247 33 Q C -0.284 175.736 176.000 0.033 0.000 0.899 33 Q CA 0.820 56.636 55.803 0.022 0.000 1.201 33 Q CB -0.980 27.766 28.738 0.013 0.000 1.608 33 Q HN 0.441 nan 8.270 nan 0.000 0.563 34 I N 1.733 122.324 120.570 0.034 0.000 2.436 34 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 34 I C 0.894 177.063 176.117 0.087 0.000 1.083 34 I CA 0.243 61.571 61.300 0.046 0.000 1.372 34 I CB 0.586 38.607 38.000 0.036 0.000 1.408 34 I HN -0.107 nan 8.210 nan 0.000 0.516 35 K N 6.313 126.760 120.400 0.079 0.000 2.419 35 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 35 K C 0.763 177.440 176.600 0.128 0.000 1.056 35 K CA -0.064 56.287 56.287 0.106 0.000 1.035 35 K CB 1.041 33.570 32.500 0.049 0.000 0.921 35 K HN 0.415 nan 8.250 nan 0.000 0.472 36 I N 2.364 123.051 120.570 0.196 0.000 2.834 36 I HA 0.102 4.272 4.170 -0.000 0.000 0.239 36 I C 0.598 176.812 176.117 0.162 0.000 1.073 36 I CA 0.551 61.967 61.300 0.193 0.000 1.459 36 I CB -0.563 37.600 38.000 0.272 0.000 1.288 36 I HN 0.426 nan 8.210 nan 0.000 0.455 37 L N -1.313 120.043 121.223 0.222 0.000 2.341 37 L HA 0.785 5.125 4.340 -0.000 0.000 0.254 37 L C -0.423 176.528 176.870 0.135 0.000 1.040 37 L CA -0.079 54.874 54.840 0.189 0.000 0.837 37 L CB 2.139 44.335 42.059 0.228 0.000 1.425 37 L HN 0.402 nan 8.230 nan 0.000 0.414 38 G N 0.534 109.300 108.800 -0.056 0.000 2.356 38 G HA2 0.346 4.305 3.960 -0.000 0.000 0.294 38 G HA3 0.346 4.305 3.960 -0.000 0.000 0.294 38 G C -2.308 172.307 174.900 -0.475 0.000 1.423 38 G CA -0.607 44.196 45.100 -0.496 0.000 0.806 38 G HN 0.770 nan 8.290 nan 0.000 0.527 39 N N -0.341 117.950 118.700 -0.682 0.000 2.265 39 N HA 0.563 5.302 4.740 -0.000 0.000 0.300 39 N C -1.366 174.057 175.510 -0.145 0.000 1.148 39 N CA -0.698 52.172 53.050 -0.299 0.000 0.772 39 N CB 2.499 40.679 38.487 -0.510 0.000 1.434 39 N HN 0.352 nan 8.380 nan 0.000 0.481 40 Q N 0.950 120.776 119.800 0.043 0.000 2.616 40 Q HA 0.395 4.735 4.340 -0.000 0.000 0.250 40 Q C 0.620 176.699 176.000 0.130 0.000 0.991 40 Q CA -0.039 55.805 55.803 0.069 0.000 0.707 40 Q CB 0.947 29.752 28.738 0.111 0.000 1.247 40 Q HN 1.076 nan 8.270 nan 0.000 0.491 41 G N 2.024 110.855 108.800 0.052 0.000 2.536 41 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.280 41 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.280 41 G C 0.571 175.512 174.900 0.068 0.000 1.152 41 G CA 0.390 45.514 45.100 0.040 0.000 0.970 41 G HN 0.478 nan 8.290 nan 0.000 0.549 42 S N 0.768 116.412 115.700 -0.094 0.000 2.556 42 S HA 0.497 4.967 4.470 -0.000 0.000 0.216 42 S C 0.156 174.716 174.600 -0.067 0.000 0.970 42 S CA 0.262 58.434 58.200 -0.047 0.000 0.912 42 S CB 0.042 63.071 63.200 -0.285 0.000 0.790 42 S HN 0.384 nan 8.310 nan 0.000 0.504 43 F N 1.265 121.406 119.950 0.319 0.000 2.432 43 F HA 0.626 5.153 4.527 -0.000 0.000 0.329 43 F C -0.112 175.911 175.800 0.371 0.000 1.076 43 F CA -1.818 56.340 58.000 0.264 0.000 1.018 43 F CB 0.660 39.747 39.000 0.146 0.000 1.201 43 F HN -0.055 nan 8.300 nan 0.000 0.489 44 L N 1.692 123.244 121.223 0.548 0.000 2.334 44 L HA 0.786 5.125 4.340 -0.000 0.000 0.275 44 L C -0.039 176.992 176.870 0.268 0.000 1.036 44 L CA 0.067 55.192 54.840 0.476 0.000 0.807 44 L CB 1.622 43.956 42.059 0.460 0.000 1.231 44 L HN 0.794 nan 8.230 nan 0.000 0.438 45 T N 0.854 115.517 114.554 0.181 0.000 2.916 45 T HA 0.671 5.020 4.350 -0.000 0.000 0.292 45 T C -0.769 173.985 174.700 0.089 0.000 1.064 45 T CA -0.937 61.225 62.100 0.102 0.000 1.011 45 T CB 1.620 70.517 68.868 0.048 0.000 1.152 45 T HN 0.688 nan 8.240 nan 0.000 0.510 46 K N 0.119 120.559 120.400 0.066 0.000 2.469 46 K HA 0.675 4.995 4.320 -0.000 0.000 0.254 46 K C -0.140 176.487 176.600 0.046 0.000 0.939 46 K CA -1.124 55.202 56.287 0.065 0.000 0.812 46 K CB 2.555 35.093 32.500 0.062 0.000 1.301 46 K HN 0.900 nan 8.250 nan 0.000 0.433 47 G N 0.674 109.506 108.800 0.053 0.000 2.601 47 G HA2 0.341 4.300 3.960 -0.000 0.000 0.317 47 G HA3 0.341 4.300 3.960 -0.000 0.000 0.317 47 G C -2.192 172.732 174.900 0.039 0.000 1.246 47 G CA -1.591 43.534 45.100 0.041 0.000 1.012 47 G HN 0.257 nan 8.290 nan 0.000 0.494 48 P HA 0.011 nan 4.420 nan 0.000 0.249 48 P C 0.786 178.107 177.300 0.035 0.000 1.227 48 P CA 0.251 63.367 63.100 0.027 0.000 0.753 48 P CB 0.095 31.806 31.700 0.018 0.000 0.966 49 S N 0.545 116.275 115.700 0.051 0.000 2.558 49 S HA -0.034 4.436 4.470 -0.000 0.000 0.288 49 S C 1.195 175.828 174.600 0.054 0.000 1.318 49 S CA -0.245 57.994 58.200 0.065 0.000 1.056 49 S CB 0.221 63.477 63.200 0.094 0.000 0.853 49 S HN 0.039 nan 8.310 nan 0.000 0.505 50 K N 2.904 123.337 120.400 0.054 0.000 2.632 50 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 50 K C -0.108 176.520 176.600 0.047 0.000 1.023 50 K CA 0.416 56.729 56.287 0.043 0.000 1.098 50 K CB -0.170 32.352 32.500 0.037 0.000 0.862 50 K HN 0.553 nan 8.250 nan 0.000 0.504 51 L N -0.070 121.186 121.223 0.056 0.000 3.358 51 L HA 0.108 4.448 4.340 -0.000 0.000 0.301 51 L C 1.064 177.955 176.870 0.035 0.000 1.276 51 L CA -0.090 54.777 54.840 0.044 0.000 1.028 51 L CB 0.041 42.133 42.059 0.056 0.000 1.421 51 L HN 0.122 nan 8.230 nan 0.000 0.604 52 N N 1.899 120.622 118.700 0.038 0.000 2.020 52 N HA -0.256 4.484 4.740 -0.000 0.000 0.200 52 N C 1.026 176.553 175.510 0.028 0.000 1.054 52 N CA 2.479 55.551 53.050 0.036 0.000 0.874 52 N CB 0.124 38.630 38.487 0.033 0.000 1.075 52 N HN 0.540 nan 8.380 nan 0.000 0.446 53 D N -0.304 120.110 120.400 0.022 0.000 2.390 53 D HA -0.105 4.534 4.640 -0.000 0.000 0.235 53 D C 1.068 177.375 176.300 0.012 0.000 1.040 53 D CA 0.652 54.663 54.000 0.017 0.000 0.923 53 D CB -0.385 40.424 40.800 0.014 0.000 0.886 53 D HN 0.367 nan 8.370 nan 0.000 0.532 54 R N -0.706 119.799 120.500 0.008 0.000 2.509 54 R HA 0.418 4.758 4.340 -0.000 0.000 0.297 54 R C 0.098 176.388 176.300 -0.017 0.000 0.951 54 R CA -0.077 56.021 56.100 -0.003 0.000 1.103 54 R CB 1.224 31.522 30.300 -0.004 0.000 1.283 54 R HN 0.105 nan 8.270 nan 0.000 0.534 55 A N 0.902 123.717 122.820 -0.008 0.000 2.325 55 A HA 0.574 4.894 4.320 -0.000 0.000 0.333 55 A C -1.077 176.511 177.584 0.005 0.000 1.155 55 A CA -0.228 51.795 52.037 -0.024 0.000 0.814 55 A CB 1.257 20.247 19.000 -0.016 0.000 1.206 55 A HN 0.124 nan 8.150 nan 0.000 0.482 56 D N -1.144 119.254 120.400 -0.003 0.000 2.713 56 D HA 0.611 5.251 4.640 -0.000 0.000 0.306 56 D C -0.450 175.897 176.300 0.078 0.000 1.299 56 D CA 0.142 54.174 54.000 0.053 0.000 0.823 56 D CB 1.648 42.469 40.800 0.035 0.000 1.353 56 D HN 0.661 nan 8.370 nan 0.000 0.447 57 S N -0.653 115.139 115.700 0.154 0.000 2.998 57 S HA 0.662 5.132 4.470 -0.000 0.000 0.321 57 S C -1.671 173.010 174.600 0.135 0.000 1.171 57 S CA -0.669 57.664 58.200 0.221 0.000 0.882 57 S CB 1.357 64.875 63.200 0.529 0.000 1.301 57 S HN 0.395 nan 8.310 nan 0.000 0.629 58 R N 0.827 121.416 120.500 0.148 0.000 2.545 58 R HA 0.386 4.725 4.340 -0.000 0.000 0.289 58 R C 0.598 176.741 176.300 -0.263 0.000 1.327 58 R CA -0.387 55.689 56.100 -0.040 0.000 1.040 58 R CB 0.334 30.619 30.300 -0.024 0.000 1.176 58 R HN 0.710 nan 8.270 nan 0.000 0.518 59 R N 0.570 120.667 120.500 -0.672 0.000 2.200 59 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 59 R C 1.300 177.174 176.300 -0.711 0.000 1.127 59 R CA 1.520 56.724 56.100 -1.494 0.000 0.989 59 R CB -0.075 29.493 30.300 -1.220 0.000 0.869 59 R HN 0.336 nan 8.270 nan 0.000 0.459 60 S N 1.209 116.691 115.700 -0.363 0.000 2.442 60 S HA -0.022 4.448 4.470 -0.000 0.000 0.236 60 S C 1.664 176.194 174.600 -0.117 0.000 1.007 60 S CA 0.971 59.058 58.200 -0.188 0.000 0.965 60 S CB -0.090 63.032 63.200 -0.131 0.000 0.773 60 S HN 0.280 nan 8.310 nan 0.000 0.504 61 L N -1.076 120.089 121.223 -0.097 0.000 2.554 61 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 61 L C 1.677 178.533 176.870 -0.024 0.000 1.104 61 L CA -0.112 54.695 54.840 -0.055 0.000 0.866 61 L CB -0.270 41.748 42.059 -0.069 0.000 1.047 61 L HN 0.301 nan 8.230 nan 0.000 0.468 62 W N 1.326 122.496 121.300 -0.216 0.000 2.325 62 W HA -0.195 4.465 4.660 -0.001 0.000 0.299 62 W C 2.050 178.493 176.519 -0.127 0.000 1.215 62 W CA 0.612 57.831 57.345 -0.211 0.000 1.244 62 W CB -0.784 28.747 29.460 0.119 0.000 1.140 62 W HN 0.224 nan 8.180 nan 0.000 0.523 63 D N -0.710 119.784 120.400 0.155 0.000 2.310 63 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 63 D C 1.511 177.821 176.300 0.018 0.000 0.965 63 D CA 1.065 55.119 54.000 0.090 0.000 0.879 63 D CB -0.196 40.638 40.800 0.057 0.000 0.921 63 D HN 0.209 nan 8.370 nan 0.000 0.510 64 Q N -0.630 119.142 119.800 -0.047 0.000 2.280 64 Q HA 0.275 4.614 4.340 -0.000 0.000 0.201 64 Q C 0.982 176.899 176.000 -0.139 0.000 0.890 64 Q CA 0.160 55.916 55.803 -0.077 0.000 0.947 64 Q CB 0.551 29.241 28.738 -0.080 0.000 1.081 64 Q HN 0.269 nan 8.270 nan 0.000 0.502 65 G N 1.029 109.690 108.800 -0.232 0.000 2.147 65 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 65 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 65 G C -0.117 174.377 174.900 -0.678 0.000 1.005 65 G CA 0.248 45.163 45.100 -0.309 0.000 0.713 65 G HN 0.366 nan 8.290 nan 0.000 0.515 66 N N -0.440 117.709 118.700 -0.919 0.000 2.443 66 N HA 0.694 5.434 4.740 -0.000 0.000 0.269 66 N C -0.515 174.412 175.510 -0.972 0.000 0.985 66 N CA -0.798 51.822 53.050 -0.716 0.000 0.921 66 N CB 0.498 38.809 38.487 -0.294 0.000 1.195 66 N HN 0.080 nan 8.380 nan 0.000 0.492 67 F N 4.311 124.110 119.950 -0.252 0.000 2.471 67 F HA 0.402 4.929 4.527 -0.000 0.000 0.318 67 F C -1.968 173.741 175.800 -0.152 0.000 1.308 67 F CA -1.808 55.847 58.000 -0.574 0.000 1.162 67 F CB 0.712 38.642 39.000 -1.784 0.000 1.383 67 F HN 0.240 nan 8.300 nan 0.000 0.552 68 P HA 0.037 nan 4.420 nan 0.000 0.272 68 P C -0.648 176.689 177.300 0.061 0.000 1.230 68 P CA -0.212 62.977 63.100 0.148 0.000 0.788 68 P CB 2.283 34.013 31.700 0.049 0.000 0.949 69 L N 3.694 124.732 121.223 -0.309 0.000 2.366 69 L HA 0.428 4.767 4.340 -0.000 0.000 0.266 69 L C -0.597 176.023 176.870 -0.417 0.000 1.010 69 L CA -0.843 53.647 54.840 -0.584 0.000 0.879 69 L CB 0.151 41.251 42.059 -1.597 0.000 1.228 69 L HN 0.290 nan 8.230 nan 0.000 0.439 70 I N 5.674 126.118 120.570 -0.211 0.000 2.312 70 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 70 I C -0.038 175.988 176.117 -0.153 0.000 1.031 70 I CA -0.343 60.860 61.300 -0.161 0.000 1.293 70 I CB 1.350 39.301 38.000 -0.082 0.000 1.403 70 I HN 0.447 nan 8.210 nan 0.000 0.484 71 I N 7.568 128.034 120.570 -0.173 0.000 2.330 71 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 71 I C 0.320 176.385 176.117 -0.086 0.000 1.001 71 I CA -0.698 60.519 61.300 -0.140 0.000 1.193 71 I CB 0.935 38.820 38.000 -0.191 0.000 1.345 71 I HN 0.622 nan 8.210 nan 0.000 0.461 72 K N 4.760 125.127 120.400 -0.055 0.000 2.109 72 K HA 0.317 4.636 4.320 -0.000 0.000 0.243 72 K C 0.160 176.748 176.600 -0.021 0.000 1.006 72 K CA -0.679 55.588 56.287 -0.034 0.000 0.917 72 K CB 0.785 33.271 32.500 -0.023 0.000 1.081 72 K HN 0.641 nan 8.250 nan 0.000 0.468 73 N N 0.711 119.406 118.700 -0.009 0.000 2.669 73 N HA -0.164 4.576 4.740 -0.000 0.000 0.266 73 N C -0.656 174.856 175.510 0.003 0.000 1.024 73 N CA -0.309 52.742 53.050 0.002 0.000 0.766 73 N CB -0.338 38.151 38.487 0.003 0.000 0.898 73 N HN 0.397 nan 8.380 nan 0.000 0.548 74 L N 0.755 121.981 121.223 0.004 0.000 2.554 74 L HA 0.005 4.345 4.340 -0.000 0.000 0.293 74 L C 0.863 177.743 176.870 0.017 0.000 1.252 74 L CA 1.596 56.439 54.840 0.006 0.000 0.862 74 L CB 0.286 42.352 42.059 0.012 0.000 1.113 74 L HN 0.356 nan 8.230 nan 0.000 0.510 75 K N 2.293 122.700 120.400 0.012 0.000 2.444 75 K HA 0.342 4.662 4.320 -0.000 0.000 0.252 75 K C 0.755 177.356 176.600 0.001 0.000 0.993 75 K CA -1.015 55.279 56.287 0.012 0.000 0.847 75 K CB 1.786 34.294 32.500 0.013 0.000 1.340 75 K HN 0.093 nan 8.250 nan 0.000 0.446 76 I N 1.965 122.531 120.570 -0.007 0.000 2.252 76 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 76 I C 2.233 178.335 176.117 -0.026 0.000 1.102 76 I CA 1.512 62.792 61.300 -0.033 0.000 1.385 76 I CB -0.316 37.666 38.000 -0.031 0.000 1.064 76 I HN 0.688 nan 8.210 nan 0.000 0.414 77 E N 0.110 120.307 120.200 -0.005 0.000 2.333 77 E HA -0.235 4.114 4.350 -0.000 0.000 0.198 77 E C 0.920 177.537 176.600 0.028 0.000 1.007 77 E CA 1.181 57.584 56.400 0.005 0.000 0.845 77 E CB -0.712 28.994 29.700 0.010 0.000 0.766 77 E HN 0.494 nan 8.360 nan 0.000 0.507 78 D N 1.294 121.720 120.400 0.043 0.000 2.350 78 D HA -0.013 4.626 4.640 -0.000 0.000 0.216 78 D C 0.052 176.442 176.300 0.150 0.000 0.968 78 D CA 0.386 54.452 54.000 0.109 0.000 0.894 78 D CB -0.057 40.786 40.800 0.072 0.000 0.909 78 D HN -0.014 nan 8.370 nan 0.000 0.520 79 S N 1.280 117.012 115.700 0.053 0.000 2.481 79 S HA 0.243 4.713 4.470 -0.000 0.000 0.282 79 S C -0.054 174.568 174.600 0.036 0.000 1.243 79 S CA 0.046 58.267 58.200 0.035 0.000 1.078 79 S CB 0.698 63.858 63.200 -0.067 0.000 0.916 79 S HN 0.218 nan 8.310 nan 0.000 0.495 80 D N 0.548 120.992 120.400 0.073 0.000 2.913 80 D HA 0.162 4.802 4.640 -0.000 0.000 0.293 80 D C -1.210 175.034 176.300 -0.095 0.000 1.238 80 D CA -0.381 53.571 54.000 -0.079 0.000 0.738 80 D CB 0.702 41.362 40.800 -0.233 0.000 1.254 80 D HN 0.324 nan 8.370 nan 0.000 0.429 81 T N 1.543 115.997 114.554 -0.167 0.000 2.856 81 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 81 T C -0.812 173.765 174.700 -0.204 0.000 0.980 81 T CA 0.062 62.130 62.100 -0.053 0.000 1.091 81 T CB 0.177 69.037 68.868 -0.012 0.000 0.936 81 T HN 0.167 nan 8.240 nan 0.000 0.503 82 Y N 1.533 121.927 120.300 0.157 0.000 2.446 82 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 82 Y C -0.228 175.830 175.900 0.263 0.000 0.984 82 Y CA -1.340 56.914 58.100 0.257 0.000 1.058 82 Y CB 1.152 39.827 38.460 0.358 0.000 1.220 82 Y HN 0.412 nan 8.280 nan 0.000 0.455 83 I N 1.947 122.711 120.570 0.323 0.000 2.474 83 I HA 0.371 4.541 4.170 -0.000 0.000 0.294 83 I C -0.868 175.071 176.117 -0.297 0.000 1.005 83 I CA -0.672 60.645 61.300 0.027 0.000 1.113 83 I CB 1.804 39.791 38.000 -0.021 0.000 1.289 83 I HN 0.639 nan 8.210 nan 0.000 0.436 84 c N 6.098 124.279 118.600 -0.699 0.000 2.301 84 c HA 0.447 5.017 4.570 -0.000 0.000 0.313 84 c C -0.107 173.595 174.090 -0.647 0.000 1.121 84 c CA -0.464 55.167 56.329 -1.163 0.000 1.507 84 c CB -0.997 40.438 42.510 -1.791 0.000 1.975 84 c HN 0.788 nan 8.230 nan 0.000 0.425 85 E N 4.016 123.832 120.200 -0.640 0.000 2.052 85 E HA 0.402 4.752 4.350 -0.000 0.000 0.283 85 E C -0.430 175.911 176.600 -0.431 0.000 1.071 85 E CA -0.081 56.025 56.400 -0.489 0.000 0.851 85 E CB 1.432 30.839 29.700 -0.487 0.000 1.066 85 E HN 0.513 nan 8.360 nan 0.000 0.396 86 V N 3.150 122.904 119.914 -0.268 0.000 2.925 86 V HA 0.111 4.231 4.120 -0.000 0.000 0.311 86 V C -0.475 175.541 176.094 -0.130 0.000 1.104 86 V CA -0.661 61.516 62.300 -0.204 0.000 0.954 86 V CB 1.637 33.336 31.823 -0.207 0.000 1.022 86 V HN 0.933 nan 8.190 nan 0.000 0.427 87 E N 3.257 123.392 120.200 -0.107 0.000 2.122 87 E HA -0.300 4.050 4.350 -0.000 0.000 0.198 87 E C 0.055 176.623 176.600 -0.054 0.000 1.352 87 E CA 1.185 57.547 56.400 -0.064 0.000 0.705 87 E CB -1.863 27.813 29.700 -0.040 0.000 1.084 87 E HN 1.101 nan 8.360 nan 0.000 0.337 88 D N -0.159 120.207 120.400 -0.057 0.000 2.927 88 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 88 D C -0.745 175.522 176.300 -0.054 0.000 1.163 88 D CA 2.010 55.982 54.000 -0.047 0.000 0.801 88 D CB -0.389 40.392 40.800 -0.032 0.000 0.975 88 D HN 0.679 nan 8.370 nan 0.000 0.413 89 Q N 0.170 119.923 119.800 -0.079 0.000 2.630 89 Q HA 0.459 4.798 4.340 -0.000 0.000 0.295 89 Q C -0.784 175.147 176.000 -0.114 0.000 0.944 89 Q CA -1.015 54.740 55.803 -0.081 0.000 0.766 89 Q CB 1.727 30.419 28.738 -0.076 0.000 1.471 89 Q HN 0.081 nan 8.270 nan 0.000 0.416 90 K N 1.709 122.048 120.400 -0.101 0.000 2.814 90 K HA 0.223 4.543 4.320 -0.000 0.000 0.205 90 K C -1.375 175.163 176.600 -0.103 0.000 1.093 90 K CA -0.182 56.032 56.287 -0.120 0.000 1.035 90 K CB 1.381 33.832 32.500 -0.082 0.000 1.220 90 K HN 0.424 nan 8.250 nan 0.000 0.576 91 E N 2.403 122.518 120.200 -0.142 0.000 1.814 91 E HA -0.003 4.347 4.350 -0.000 0.000 0.264 91 E C -0.271 176.290 176.600 -0.066 0.000 1.179 91 E CA -0.011 56.333 56.400 -0.093 0.000 0.972 91 E CB 0.484 30.124 29.700 -0.100 0.000 1.077 91 E HN 0.354 nan 8.360 nan 0.000 0.417 92 E N 1.949 122.142 120.200 -0.012 0.000 2.409 92 E HA 0.247 4.597 4.350 -0.000 0.000 0.257 92 E C -1.021 175.646 176.600 0.113 0.000 1.150 92 E CA -0.254 56.174 56.400 0.047 0.000 0.942 92 E CB 1.021 30.743 29.700 0.036 0.000 0.979 92 E HN 0.191 nan 8.360 nan 0.000 0.447 93 V N 2.573 122.593 119.914 0.176 0.000 2.871 93 V HA 0.113 4.232 4.120 -0.000 0.000 0.283 93 V C -1.607 174.622 176.094 0.226 0.000 1.422 93 V CA -0.601 61.823 62.300 0.205 0.000 0.943 93 V CB 1.782 33.770 31.823 0.276 0.000 1.125 93 V HN 0.822 nan 8.190 nan 0.000 0.440 94 Q N 4.303 124.201 119.800 0.164 0.000 2.243 94 Q HA 0.656 4.996 4.340 -0.000 0.000 0.252 94 Q C -1.557 174.543 176.000 0.166 0.000 0.909 94 Q CA -0.706 55.188 55.803 0.151 0.000 0.922 94 Q CB 1.857 30.654 28.738 0.099 0.000 1.215 94 Q HN 0.774 nan 8.270 nan 0.000 0.427 95 L N 4.722 126.060 121.223 0.192 0.000 2.341 95 L HA 0.471 4.810 4.340 -0.000 0.000 0.278 95 L C -1.834 175.080 176.870 0.074 0.000 1.005 95 L CA -0.520 54.414 54.840 0.156 0.000 0.818 95 L CB 1.602 43.806 42.059 0.242 0.000 1.259 95 L HN 0.576 nan 8.230 nan 0.000 0.418 96 L N 6.652 127.890 121.223 0.025 0.000 2.372 96 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 96 L C -0.724 176.000 176.870 -0.244 0.000 0.989 96 L CA -0.440 54.324 54.840 -0.127 0.000 0.841 96 L CB 1.770 43.821 42.059 -0.014 0.000 1.225 96 L HN 0.346 nan 8.230 nan 0.000 0.414 97 V N 4.419 124.130 119.914 -0.338 0.000 2.509 97 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 97 V C -0.266 175.549 176.094 -0.465 0.000 1.047 97 V CA -0.259 61.903 62.300 -0.230 0.000 0.952 97 V CB 1.602 33.368 31.823 -0.095 0.000 0.988 97 V HN 0.393 nan 8.190 nan 0.000 0.469 98 F N 1.633 121.681 119.950 0.162 0.000 2.593 98 F HA 0.854 5.380 4.527 -0.000 0.000 0.320 98 F C 0.554 176.485 175.800 0.218 0.000 1.060 98 F CA -0.697 57.417 58.000 0.190 0.000 0.940 98 F CB 2.476 41.645 39.000 0.282 0.000 1.268 98 F HN 0.571 nan 8.300 nan 0.000 0.475 99 G N 2.068 111.001 108.800 0.222 0.000 2.740 99 G HA2 0.607 4.566 3.960 -0.000 0.000 0.296 99 G HA3 0.607 4.566 3.960 -0.000 0.000 0.296 99 G C -2.290 172.431 174.900 -0.299 0.000 1.439 99 G CA -0.503 44.586 45.100 -0.019 0.000 1.066 99 G HN 0.616 nan 8.290 nan 0.000 0.527 100 L N 2.369 123.220 121.223 -0.620 0.000 2.356 100 L HA 0.808 5.148 4.340 -0.000 0.000 0.277 100 L C 0.021 176.732 176.870 -0.265 0.000 0.996 100 L CA -0.660 53.866 54.840 -0.524 0.000 0.822 100 L CB 2.381 43.929 42.059 -0.851 0.000 1.256 100 L HN 0.794 nan 8.230 nan 0.000 0.413 101 T N 0.588 115.043 114.554 -0.166 0.000 2.900 101 T HA 0.740 5.090 4.350 -0.000 0.000 0.303 101 T C -0.556 174.081 174.700 -0.104 0.000 1.142 101 T CA -0.742 61.293 62.100 -0.107 0.000 1.007 101 T CB 1.949 70.774 68.868 -0.071 0.000 1.156 101 T HN 0.611 nan 8.240 nan 0.000 0.490 102 A N 1.344 124.102 122.820 -0.103 0.000 2.331 102 A HA 0.464 4.784 4.320 -0.000 0.000 0.283 102 A C 1.023 178.556 177.584 -0.084 0.000 1.142 102 A CA -0.853 51.113 52.037 -0.118 0.000 0.812 102 A CB -0.169 18.739 19.000 -0.153 0.000 1.074 102 A HN 0.973 nan 8.150 nan 0.000 0.497 103 N N 0.525 119.179 118.700 -0.077 0.000 2.309 103 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 103 N C 0.668 176.149 175.510 -0.048 0.000 1.018 103 N CA 1.104 54.121 53.050 -0.054 0.000 0.876 103 N CB 0.048 38.507 38.487 -0.047 0.000 0.972 103 N HN 0.733 nan 8.380 nan 0.000 0.434 104 S N -0.130 115.535 115.700 -0.058 0.000 2.664 104 S HA 0.258 4.728 4.470 -0.000 0.000 0.304 104 S C -0.626 173.947 174.600 -0.045 0.000 1.099 104 S CA -1.079 57.094 58.200 -0.045 0.000 1.003 104 S CB 2.384 65.558 63.200 -0.042 0.000 1.092 104 S HN -0.041 nan 8.310 nan 0.000 0.525 105 D N 0.515 120.902 120.400 -0.022 0.000 2.368 105 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 105 D C 1.729 178.030 176.300 0.002 0.000 1.169 105 D CA 0.596 54.593 54.000 -0.005 0.000 0.906 105 D CB 1.184 41.992 40.800 0.013 0.000 1.187 105 D HN 0.704 nan 8.370 nan 0.000 0.435 106 T N 0.417 114.985 114.554 0.023 0.000 2.674 106 T HA -0.229 4.120 4.350 -0.000 0.000 0.265 106 T C 1.088 175.822 174.700 0.056 0.000 1.039 106 T CA 1.028 63.139 62.100 0.019 0.000 1.150 106 T CB -0.779 68.120 68.868 0.052 0.000 0.864 106 T HN 0.440 nan 8.240 nan 0.000 0.427 107 H N 2.077 121.136 119.070 -0.018 0.000 3.440 107 H HA 0.409 4.965 4.556 -0.000 0.000 0.232 107 H C -0.110 175.216 175.328 -0.003 0.000 1.130 107 H CA 0.014 56.060 56.048 -0.003 0.000 1.459 107 H CB -0.975 28.788 29.762 0.001 0.000 1.607 107 H HN 0.396 nan 8.280 nan 0.000 0.515 108 L N 2.699 123.931 121.223 0.016 0.000 2.279 108 L HA 0.403 4.743 4.340 -0.000 0.000 0.262 108 L C -0.540 176.344 176.870 0.024 0.000 1.019 108 L CA -1.339 53.513 54.840 0.021 0.000 0.823 108 L CB 1.409 43.467 42.059 -0.002 0.000 1.358 108 L HN 0.245 nan 8.230 nan 0.000 0.432 109 L N 0.400 121.648 121.223 0.042 0.000 2.344 109 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 109 L C 0.028 176.953 176.870 0.092 0.000 1.035 109 L CA -0.122 54.761 54.840 0.072 0.000 0.807 109 L CB 1.338 43.430 42.059 0.056 0.000 1.237 109 L HN 0.462 nan 8.230 nan 0.000 0.442 110 Q N 1.440 121.337 119.800 0.163 0.000 2.263 110 Q HA 0.306 4.645 4.340 -0.000 0.000 0.289 110 Q C 0.865 176.948 176.000 0.137 0.000 1.061 110 Q CA 1.101 57.012 55.803 0.181 0.000 0.927 110 Q CB 0.185 29.119 28.738 0.326 0.000 1.154 110 Q HN 0.941 nan 8.270 nan 0.000 0.378 111 G N 2.157 111.016 108.800 0.098 0.000 2.213 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 111 G C 0.066 174.993 174.900 0.045 0.000 0.992 111 G CA -0.304 44.837 45.100 0.068 0.000 0.632 111 G HN 0.553 nan 8.290 nan 0.000 0.511 112 Q N 0.660 120.486 119.800 0.042 0.000 2.256 112 Q HA 0.648 4.988 4.340 -0.000 0.000 0.232 112 Q C 0.126 176.139 176.000 0.022 0.000 0.965 112 Q CA -0.157 55.660 55.803 0.024 0.000 0.908 112 Q CB 1.188 29.936 28.738 0.017 0.000 1.209 112 Q HN 0.266 nan 8.270 nan 0.000 0.489 113 S N 0.994 116.699 115.700 0.008 0.000 2.632 113 S HA 0.414 4.884 4.470 -0.000 0.000 0.267 113 S C -0.636 173.947 174.600 -0.027 0.000 1.276 113 S CA -0.654 57.547 58.200 0.002 0.000 0.998 113 S CB 0.564 63.763 63.200 -0.001 0.000 0.953 113 S HN 0.384 nan 8.310 nan 0.000 0.547 114 L N 2.615 123.812 121.223 -0.042 0.000 2.446 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 114 L C -1.247 175.562 176.870 -0.102 0.000 0.975 114 L CA -0.183 54.586 54.840 -0.118 0.000 0.848 114 L CB 1.321 43.247 42.059 -0.222 0.000 1.225 114 L HN 0.644 nan 8.230 nan 0.000 0.410 115 T N 6.312 120.807 114.554 -0.098 0.000 2.772 115 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 115 T C 0.022 174.667 174.700 -0.093 0.000 0.994 115 T CA -0.313 61.744 62.100 -0.072 0.000 0.951 115 T CB 1.179 70.018 68.868 -0.047 0.000 0.933 115 T HN 0.407 nan 8.240 nan 0.000 0.447 116 L N 3.464 124.637 121.223 -0.084 0.000 2.272 116 L HA 0.482 4.821 4.340 -0.000 0.000 0.289 116 L C 0.396 177.224 176.870 -0.070 0.000 1.032 116 L CA -0.673 54.111 54.840 -0.093 0.000 0.810 116 L CB 1.149 43.157 42.059 -0.084 0.000 1.205 116 L HN 0.542 nan 8.230 nan 0.000 0.422 117 T N 4.070 118.577 114.554 -0.078 0.000 2.824 117 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 117 T C -0.575 174.074 174.700 -0.084 0.000 0.995 117 T CA -0.385 61.678 62.100 -0.062 0.000 1.009 117 T CB 1.896 70.736 68.868 -0.047 0.000 0.955 117 T HN 0.234 nan 8.240 nan 0.000 0.452 118 L N 2.815 124.000 121.223 -0.063 0.000 2.329 118 L HA 0.549 4.888 4.340 -0.000 0.000 0.279 118 L C -0.310 176.566 176.870 0.011 0.000 1.014 118 L CA -0.312 54.488 54.840 -0.068 0.000 0.814 118 L CB 1.398 43.417 42.059 -0.065 0.000 1.257 118 L HN 0.563 nan 8.230 nan 0.000 0.424 119 E N 2.652 122.876 120.200 0.039 0.000 2.134 119 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 119 E C -1.073 175.620 176.600 0.156 0.000 0.959 119 E CA -0.353 56.088 56.400 0.069 0.000 0.783 119 E CB 1.239 30.955 29.700 0.027 0.000 1.095 119 E HN 0.684 nan 8.360 nan 0.000 0.399 120 S N 3.254 119.027 115.700 0.122 0.000 2.557 120 S HA 0.556 5.026 4.470 -0.000 0.000 0.291 120 S C -2.465 172.127 174.600 -0.012 0.000 1.116 120 S CA -1.590 56.668 58.200 0.096 0.000 0.992 120 S CB 1.762 65.156 63.200 0.324 0.000 1.028 120 S HN 0.234 nan 8.310 nan 0.000 0.484 121 P HA 0.323 nan 4.420 nan 0.000 0.269 121 P C -2.701 174.585 177.300 -0.023 0.000 1.215 121 P CA -1.069 61.988 63.100 -0.072 0.000 0.780 121 P CB -0.969 30.662 31.700 -0.115 0.000 0.898 122 P HA 0.003 nan 4.420 nan 0.000 0.267 122 P C 0.547 177.854 177.300 0.011 0.000 1.195 122 P CA 1.364 64.467 63.100 0.005 0.000 0.773 122 P CB -0.164 31.536 31.700 0.001 0.000 0.837 123 G N 1.181 109.995 108.800 0.023 0.000 2.381 123 G HA2 0.056 4.016 3.960 -0.000 0.000 0.281 123 G HA3 0.056 4.016 3.960 -0.000 0.000 0.281 123 G C -0.293 174.634 174.900 0.046 0.000 0.984 123 G CA 0.186 45.303 45.100 0.030 0.000 1.339 123 G HN 0.911 nan 8.290 nan 0.000 0.485 124 S N -1.390 114.352 115.700 0.069 0.000 2.582 124 S HA 0.645 5.115 4.470 -0.000 0.000 0.296 124 S C -0.565 174.111 174.600 0.128 0.000 1.118 124 S CA -0.035 58.234 58.200 0.115 0.000 0.947 124 S CB 1.614 64.905 63.200 0.150 0.000 1.131 124 S HN 1.110 nan 8.310 nan 0.000 0.453 125 S N 4.366 120.134 115.700 0.113 0.000 2.328 125 S HA 0.508 4.978 4.470 -0.000 0.000 0.204 125 S C -2.380 172.264 174.600 0.074 0.000 1.475 125 S CA -0.885 57.366 58.200 0.085 0.000 1.148 125 S CB 0.541 63.774 63.200 0.056 0.000 1.077 125 S HN 0.728 nan 8.310 nan 0.000 0.479 126 P HA 0.378 nan 4.420 nan 0.000 0.281 126 P C -0.828 176.444 177.300 -0.046 0.000 1.249 126 P CA -0.555 62.526 63.100 -0.030 0.000 0.810 126 P CB 1.153 32.745 31.700 -0.179 0.000 1.008 127 S N 0.851 116.512 115.700 -0.065 0.000 2.433 127 S HA 0.362 4.831 4.470 -0.000 0.000 0.310 127 S C 0.182 174.750 174.600 -0.053 0.000 1.097 127 S CA -0.597 57.579 58.200 -0.040 0.000 1.103 127 S CB 0.647 63.835 63.200 -0.021 0.000 0.992 127 S HN 0.193 nan 8.310 nan 0.000 0.469 128 V N 3.439 123.332 119.914 -0.036 0.000 2.644 128 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 128 V C 0.105 176.203 176.094 0.006 0.000 1.053 128 V CA -0.597 61.690 62.300 -0.023 0.000 0.987 128 V CB 1.364 33.174 31.823 -0.022 0.000 1.006 128 V HN 0.880 nan 8.190 nan 0.000 0.472 129 Q N 2.537 122.353 119.800 0.027 0.000 2.567 129 Q HA 0.351 4.691 4.340 -0.000 0.000 0.233 129 Q C -1.847 174.193 176.000 0.066 0.000 0.833 129 Q CA -0.324 55.502 55.803 0.038 0.000 0.844 129 Q CB 1.596 30.346 28.738 0.020 0.000 1.423 129 Q HN 0.863 nan 8.270 nan 0.000 0.442 130 c N 2.251 120.909 118.600 0.097 0.000 2.397 130 c HA 0.769 5.339 4.570 -0.000 0.000 0.343 130 c C -0.086 174.043 174.090 0.064 0.000 1.188 130 c CA -0.640 55.778 56.329 0.148 0.000 1.992 130 c CB 1.336 44.023 42.510 0.295 0.000 2.358 130 c HN 0.850 nan 8.230 nan 0.000 0.518 131 R N 1.286 121.778 120.500 -0.012 0.000 2.561 131 R HA 0.555 4.895 4.340 -0.000 0.000 0.297 131 R C -0.114 175.885 176.300 -0.501 0.000 0.969 131 R CA 0.149 56.132 56.100 -0.195 0.000 0.879 131 R CB 1.377 31.603 30.300 -0.124 0.000 1.178 131 R HN 0.956 nan 8.270 nan 0.000 0.445 132 S N 3.642 118.831 115.700 -0.851 0.000 2.646 132 S HA 0.421 4.890 4.470 -0.000 0.000 0.276 132 S C -1.776 172.436 174.600 -0.646 0.000 1.222 132 S CA -1.141 56.230 58.200 -1.381 0.000 1.014 132 S CB 1.556 63.864 63.200 -1.488 0.000 0.991 132 S HN 0.521 nan 8.310 nan 0.000 0.533 133 P HA -0.191 nan 4.420 nan 0.000 0.216 133 P C 1.353 178.547 177.300 -0.177 0.000 1.154 133 P CA 1.543 64.507 63.100 -0.227 0.000 0.865 133 P CB -0.083 31.545 31.700 -0.121 0.000 0.789 134 R N -1.523 118.864 120.500 -0.189 0.000 2.299 134 R HA 0.206 4.546 4.340 -0.000 0.000 0.197 134 R C 1.290 177.509 176.300 -0.136 0.000 0.971 134 R CA 1.133 57.156 56.100 -0.130 0.000 1.030 134 R CB -0.761 29.479 30.300 -0.099 0.000 0.932 134 R HN 0.200 nan 8.270 nan 0.000 0.477 135 G N 1.206 109.893 108.800 -0.189 0.000 2.184 135 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.206 135 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.206 135 G C -0.188 174.612 174.900 -0.167 0.000 0.995 135 G CA -0.079 44.927 45.100 -0.157 0.000 0.651 135 G HN 0.356 nan 8.290 nan 0.000 0.511 136 K N 2.167 122.438 120.400 -0.215 0.000 2.412 136 K HA 0.361 4.680 4.320 -0.000 0.000 0.284 136 K C 0.392 176.867 176.600 -0.208 0.000 1.046 136 K CA 0.164 56.344 56.287 -0.179 0.000 0.999 136 K CB 0.080 32.476 32.500 -0.174 0.000 0.941 136 K HN 0.532 nan 8.250 nan 0.000 0.474 137 N N 5.268 123.905 118.700 -0.105 0.000 2.238 137 N HA 0.428 5.168 4.740 -0.000 0.000 0.302 137 N C -0.648 174.860 175.510 -0.004 0.000 1.072 137 N CA -0.806 52.203 53.050 -0.068 0.000 0.792 137 N CB 1.274 39.726 38.487 -0.058 0.000 1.425 137 N HN 0.546 nan 8.380 nan 0.000 0.478 138 I N -2.184 118.409 120.570 0.040 0.000 2.785 138 I HA 0.586 4.755 4.170 -0.000 0.000 0.302 138 I C -1.296 174.850 176.117 0.048 0.000 1.069 138 I CA -1.078 60.256 61.300 0.057 0.000 1.045 138 I CB 2.169 40.229 38.000 0.100 0.000 1.236 138 I HN 0.334 nan 8.210 nan 0.000 0.429 139 Q N 2.596 122.417 119.800 0.035 0.000 2.375 139 Q HA 0.887 5.227 4.340 -0.000 0.000 0.271 139 Q C -0.506 175.507 176.000 0.022 0.000 1.074 139 Q CA -0.666 55.151 55.803 0.024 0.000 0.808 139 Q CB 2.377 31.124 28.738 0.015 0.000 1.327 139 Q HN 1.044 nan 8.270 nan 0.000 0.441 140 G N -0.923 107.886 108.800 0.015 0.000 2.698 140 G HA2 0.508 4.467 3.960 -0.000 0.000 0.293 140 G HA3 0.508 4.467 3.960 -0.000 0.000 0.293 140 G C -0.145 174.758 174.900 0.005 0.000 1.437 140 G CA -0.389 44.718 45.100 0.011 0.000 0.852 140 G HN 0.599 nan 8.290 nan 0.000 0.499 141 G N -0.732 108.072 108.800 0.007 0.000 2.492 141 G HA2 0.236 4.196 3.960 -0.000 0.000 0.214 141 G HA3 0.236 4.196 3.960 -0.000 0.000 0.214 141 G C 1.165 176.072 174.900 0.012 0.000 1.147 141 G CA 1.378 46.484 45.100 0.009 0.000 0.809 141 G HN 0.660 nan 8.290 nan 0.000 0.533 142 K N -1.712 118.694 120.400 0.009 0.000 2.705 142 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 142 K C 0.020 176.619 176.600 -0.002 0.000 1.624 142 K CA 0.618 56.911 56.287 0.011 0.000 1.197 142 K CB 0.822 33.334 32.500 0.019 0.000 1.603 142 K HN 0.140 nan 8.250 nan 0.000 0.597 143 T N 0.629 115.181 114.554 -0.002 0.000 2.916 143 T HA 0.669 5.018 4.350 -0.000 0.000 0.298 143 T C -1.697 173.003 174.700 -0.001 0.000 1.031 143 T CA -0.755 61.341 62.100 -0.008 0.000 0.993 143 T CB 0.740 69.603 68.868 -0.008 0.000 1.045 143 T HN -0.035 nan 8.240 nan 0.000 0.454 144 L N 3.242 124.465 121.223 -0.000 0.000 2.346 144 L HA 0.831 5.171 4.340 -0.000 0.000 0.276 144 L C 0.093 176.973 176.870 0.017 0.000 1.006 144 L CA -0.565 54.286 54.840 0.019 0.000 0.817 144 L CB 2.160 44.244 42.059 0.041 0.000 1.272 144 L HN 0.616 nan 8.230 nan 0.000 0.421 145 S N 0.723 116.440 115.700 0.029 0.000 2.569 145 S HA 0.848 5.318 4.470 -0.000 0.000 0.280 145 S C -0.919 173.713 174.600 0.053 0.000 1.111 145 S CA -0.739 57.475 58.200 0.025 0.000 0.887 145 S CB 2.444 65.651 63.200 0.011 0.000 1.095 145 S HN 0.306 nan 8.310 nan 0.000 0.476 146 V N 2.391 122.339 119.914 0.057 0.000 2.380 146 V HA 0.292 4.411 4.120 -0.000 0.000 0.286 146 V C 1.235 177.364 176.094 0.058 0.000 1.015 146 V CA -0.657 61.695 62.300 0.088 0.000 0.834 146 V CB 0.458 32.380 31.823 0.166 0.000 1.009 146 V HN 1.041 nan 8.190 nan 0.000 0.428 147 S N 2.996 118.725 115.700 0.047 0.000 2.369 147 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 147 S C 0.800 175.424 174.600 0.039 0.000 1.043 147 S CA 1.322 59.542 58.200 0.035 0.000 1.074 147 S CB -0.150 63.067 63.200 0.030 0.000 0.962 147 S HN 0.782 nan 8.310 nan 0.000 0.433 148 Q N -0.038 119.792 119.800 0.051 0.000 2.342 148 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 148 Q C -1.950 174.096 176.000 0.077 0.000 1.038 148 Q CA -0.867 54.969 55.803 0.055 0.000 0.832 148 Q CB 1.517 30.285 28.738 0.050 0.000 1.323 148 Q HN 0.364 nan 8.270 nan 0.000 0.448 149 L N 4.183 125.454 121.223 0.080 0.000 2.301 149 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 149 L C -0.724 176.207 176.870 0.103 0.000 1.022 149 L CA -0.165 54.739 54.840 0.107 0.000 0.854 149 L CB 1.130 43.243 42.059 0.091 0.000 1.226 149 L HN 0.619 nan 8.230 nan 0.000 0.429 150 E N 2.453 122.712 120.200 0.099 0.000 2.404 150 E HA -0.042 4.308 4.350 -0.000 0.000 0.261 150 E C 0.948 177.588 176.600 0.066 0.000 1.074 150 E CA -0.191 56.251 56.400 0.071 0.000 0.917 150 E CB 0.999 30.728 29.700 0.047 0.000 0.965 150 E HN 0.541 nan 8.360 nan 0.000 0.433 151 L N 2.557 123.799 121.223 0.031 0.000 2.042 151 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 151 L C 1.722 178.602 176.870 0.016 0.000 1.076 151 L CA 1.929 56.773 54.840 0.008 0.000 0.749 151 L CB -0.429 41.599 42.059 -0.051 0.000 0.893 151 L HN 0.366 nan 8.230 nan 0.000 0.432 152 Q N -0.038 119.766 119.800 0.007 0.000 2.508 152 Q HA -0.147 4.193 4.340 -0.000 0.000 0.214 152 Q C 1.598 177.608 176.000 0.017 0.000 0.979 152 Q CA 1.195 56.997 55.803 -0.001 0.000 0.911 152 Q CB -0.477 28.249 28.738 -0.020 0.000 0.969 152 Q HN 0.602 nan 8.270 nan 0.000 0.504 153 D N -0.713 119.733 120.400 0.075 0.000 2.317 153 D HA -0.023 4.616 4.640 -0.000 0.000 0.211 153 D C 0.180 176.646 176.300 0.276 0.000 0.966 153 D CA 0.263 54.367 54.000 0.173 0.000 0.876 153 D CB 0.029 41.037 40.800 0.347 0.000 0.927 153 D HN 0.054 nan 8.370 nan 0.000 0.519 154 S N -0.056 115.741 115.700 0.162 0.000 2.544 154 S HA 0.379 4.848 4.470 -0.000 0.000 0.290 154 S C 0.468 175.151 174.600 0.138 0.000 1.276 154 S CA 0.549 58.830 58.200 0.135 0.000 1.075 154 S CB 0.158 63.387 63.200 0.049 0.000 0.849 154 S HN 0.466 nan 8.310 nan 0.000 0.494 155 G N 3.401 112.311 108.800 0.183 0.000 2.346 155 G HA2 0.063 4.023 3.960 -0.000 0.000 0.294 155 G HA3 0.063 4.023 3.960 -0.000 0.000 0.294 155 G C -0.820 174.243 174.900 0.271 0.000 1.294 155 G CA -0.624 44.570 45.100 0.156 0.000 0.962 155 G HN 0.703 nan 8.290 nan 0.000 0.508 156 T N 0.883 115.558 114.554 0.201 0.000 2.851 156 T HA 0.469 4.819 4.350 -0.000 0.000 0.298 156 T C -0.794 174.089 174.700 0.305 0.000 0.977 156 T CA 0.537 62.782 62.100 0.242 0.000 1.126 156 T CB 0.466 69.412 68.868 0.130 0.000 0.916 156 T HN 0.421 nan 8.240 nan 0.000 0.529 157 W N 2.076 123.391 121.300 0.025 0.000 2.433 157 W HA 0.424 5.084 4.660 -0.000 0.000 0.315 157 W C 0.221 176.765 176.519 0.041 0.000 1.087 157 W CA -0.724 56.638 57.345 0.027 0.000 1.205 157 W CB 0.837 30.312 29.460 0.025 0.000 1.288 157 W HN 0.416 nan 8.180 nan 0.000 0.504 158 T N 3.553 118.217 114.554 0.185 0.000 2.749 158 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 158 T C -0.449 174.346 174.700 0.158 0.000 0.970 158 T CA -0.310 61.875 62.100 0.141 0.000 0.980 158 T CB 0.339 69.242 68.868 0.058 0.000 0.924 158 T HN 0.298 nan 8.240 nan 0.000 0.456 159 c N 2.706 121.428 118.600 0.203 0.000 2.529 159 c HA 0.859 5.429 4.570 -0.000 0.000 0.329 159 c C 0.451 174.657 174.090 0.195 0.000 1.194 159 c CA -0.624 55.827 56.329 0.204 0.000 1.779 159 c CB 1.591 44.242 42.510 0.235 0.000 2.322 159 c HN 0.852 nan 8.230 nan 0.000 0.500 160 T N 1.618 116.255 114.554 0.139 0.000 2.991 160 T HA 0.457 4.806 4.350 -0.000 0.000 0.303 160 T C -0.862 173.870 174.700 0.053 0.000 1.015 160 T CA -0.280 61.874 62.100 0.091 0.000 1.007 160 T CB 1.349 70.238 68.868 0.036 0.000 1.034 160 T HN 0.416 nan 8.240 nan 0.000 0.446 161 V N 4.529 124.461 119.914 0.031 0.000 2.394 161 V HA 0.514 4.633 4.120 -0.000 0.000 0.282 161 V C -0.139 175.866 176.094 -0.149 0.000 1.031 161 V CA -0.825 61.406 62.300 -0.116 0.000 0.881 161 V CB 1.529 33.187 31.823 -0.274 0.000 0.982 161 V HN 0.748 nan 8.190 nan 0.000 0.451 162 L N 4.980 126.124 121.223 -0.132 0.000 2.280 162 L HA 0.740 5.079 4.340 -0.000 0.000 0.287 162 L C -0.615 176.210 176.870 -0.076 0.000 1.023 162 L CA -0.198 54.595 54.840 -0.078 0.000 0.819 162 L CB 1.403 43.440 42.059 -0.037 0.000 1.212 162 L HN 0.785 nan 8.230 nan 0.000 0.420 163 Q N 3.756 123.538 119.800 -0.029 0.000 2.284 163 Q HA 0.343 4.683 4.340 -0.000 0.000 0.269 163 Q C -0.519 175.528 176.000 0.079 0.000 1.026 163 Q CA -0.380 55.453 55.803 0.050 0.000 0.831 163 Q CB 1.691 30.521 28.738 0.154 0.000 1.322 163 Q HN 0.664 nan 8.270 nan 0.000 0.419 164 N N 3.583 122.328 118.700 0.074 0.000 2.727 164 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 164 N C -0.850 174.690 175.510 0.049 0.000 1.048 164 N CA 1.242 54.331 53.050 0.066 0.000 0.714 164 N CB -0.498 38.038 38.487 0.083 0.000 0.959 164 N HN 0.720 nan 8.380 nan 0.000 0.544 165 Q N -4.953 114.868 119.800 0.035 0.000 2.348 165 Q HA -0.246 4.094 4.340 -0.000 0.000 0.221 165 Q C -0.157 175.857 176.000 0.024 0.000 0.735 165 Q CA 1.701 57.519 55.803 0.025 0.000 1.351 165 Q CB -1.331 27.422 28.738 0.025 0.000 1.640 165 Q HN 0.624 nan 8.270 nan 0.000 0.667 166 K N 1.214 121.633 120.400 0.032 0.000 2.168 166 K HA 0.677 4.997 4.320 -0.000 0.000 0.239 166 K C 0.226 176.833 176.600 0.012 0.000 0.999 166 K CA -0.422 55.883 56.287 0.031 0.000 0.900 166 K CB 1.176 33.711 32.500 0.058 0.000 1.111 166 K HN 0.220 nan 8.250 nan 0.000 0.452 167 K N -1.629 118.774 120.400 0.005 0.000 2.556 167 K HA 0.735 5.054 4.320 -0.000 0.000 0.274 167 K C -1.341 175.241 176.600 -0.030 0.000 0.966 167 K CA -1.062 55.213 56.287 -0.019 0.000 0.865 167 K CB 1.663 34.151 32.500 -0.020 0.000 1.444 167 K HN 0.267 nan 8.250 nan 0.000 0.433 168 V N -2.432 117.446 119.914 -0.060 0.000 3.012 168 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 168 V C -0.818 175.151 176.094 -0.208 0.000 1.166 168 V CA -1.023 61.194 62.300 -0.138 0.000 0.974 168 V CB 1.742 33.467 31.823 -0.163 0.000 1.040 168 V HN 0.946 nan 8.190 nan 0.000 0.428 169 E N 1.514 121.544 120.200 -0.282 0.000 2.283 169 E HA 0.705 5.055 4.350 -0.000 0.000 0.267 169 E C -1.833 174.481 176.600 -0.476 0.000 1.045 169 E CA -0.472 55.793 56.400 -0.225 0.000 0.884 169 E CB 1.824 31.456 29.700 -0.112 0.000 1.106 169 E HN 0.628 nan 8.360 nan 0.000 0.408 170 F N 1.022 120.994 119.950 0.035 0.000 2.730 170 F HA 0.272 4.799 4.527 -0.000 0.000 0.335 170 F C -0.524 175.314 175.800 0.063 0.000 1.212 170 F CA -0.778 57.250 58.000 0.046 0.000 1.016 170 F CB 1.452 40.478 39.000 0.045 0.000 1.290 170 F HN 0.072 nan 8.300 nan 0.000 0.495 171 K N 4.964 125.500 120.400 0.228 0.000 2.263 171 K HA 0.636 4.956 4.320 -0.000 0.000 0.272 171 K C -0.955 175.745 176.600 0.168 0.000 1.033 171 K CA -0.533 55.859 56.287 0.175 0.000 0.884 171 K CB 1.451 34.019 32.500 0.113 0.000 1.107 171 K HN 0.324 nan 8.250 nan 0.000 0.460 172 I N 2.634 123.308 120.570 0.173 0.000 2.418 172 I HA 0.210 4.379 4.170 -0.000 0.000 0.287 172 I C -0.351 175.819 176.117 0.089 0.000 1.008 172 I CA -0.898 60.458 61.300 0.093 0.000 1.104 172 I CB 1.534 39.544 38.000 0.018 0.000 1.264 172 I HN 0.506 nan 8.210 nan 0.000 0.438 173 D N 6.146 126.578 120.400 0.054 0.000 2.264 173 D HA 0.531 5.170 4.640 -0.000 0.000 0.250 173 D C -0.196 176.100 176.300 -0.006 0.000 1.113 173 D CA 0.082 54.119 54.000 0.063 0.000 0.871 173 D CB 1.243 42.079 40.800 0.059 0.000 1.167 173 D HN 0.137 nan 8.370 nan 0.000 0.447 174 I N 2.047 122.625 120.570 0.013 0.000 2.785 174 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 174 I C -0.502 175.623 176.117 0.013 0.000 1.069 174 I CA -0.960 60.307 61.300 -0.056 0.000 1.045 174 I CB 1.798 39.675 38.000 -0.205 0.000 1.236 174 I HN 0.063 nan 8.210 nan 0.000 0.429 175 V N 4.448 124.344 119.914 -0.030 0.000 2.686 175 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 175 V C -0.492 175.547 176.094 -0.092 0.000 1.065 175 V CA -0.690 61.566 62.300 -0.074 0.000 0.894 175 V CB 2.565 34.279 31.823 -0.181 0.000 1.004 175 V HN 0.448 nan 8.190 nan 0.000 0.424 176 V N 4.985 124.862 119.914 -0.061 0.000 2.588 176 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 176 V C -0.620 175.449 176.094 -0.042 0.000 1.042 176 V CA -0.703 61.579 62.300 -0.029 0.000 0.877 176 V CB 1.852 33.693 31.823 0.030 0.000 0.996 176 V HN 0.633 nan 8.190 nan 0.000 0.425 177 L N 3.594 124.806 121.223 -0.017 0.000 2.349 177 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 177 L C 0.757 177.651 176.870 0.040 0.000 1.115 177 L CA 0.263 55.108 54.840 0.009 0.000 0.820 177 L CB 1.111 43.201 42.059 0.053 0.000 1.135 177 L HN 0.826 nan 8.230 nan 0.000 0.445 178 A N 4.725 127.529 122.820 -0.027 0.000 2.736 178 A HA 0.489 4.809 4.320 -0.000 0.000 0.335 178 A C 0.062 177.548 177.584 -0.163 0.000 1.446 178 A CA -0.691 51.248 52.037 -0.163 0.000 1.028 178 A CB -0.944 17.961 19.000 -0.159 0.000 1.154 178 A HN 0.528 nan 8.150 nan 0.000 0.507 179 F N 0.180 120.131 119.950 0.000 0.000 2.579 179 F HA 0.386 4.912 4.527 -0.000 0.000 0.311 179 F C 0.677 176.479 175.800 0.003 0.000 1.272 179 F CA -0.194 57.808 58.000 0.003 0.000 1.335 179 F CB 0.309 39.312 39.000 0.005 0.000 1.191 179 F HN 0.404 nan 8.300 nan 0.000 0.575 180 Q N -0.120 119.840 119.800 0.266 0.000 3.184 180 Q HA 0.562 4.902 4.340 -0.000 0.000 0.236 180 Q C -0.676 175.454 176.000 0.218 0.000 1.038 180 Q CA -0.834 55.054 55.803 0.142 0.000 0.857 180 Q CB 1.444 30.232 28.738 0.084 0.000 1.957 180 Q HN 0.565 nan 8.270 nan 0.000 0.453 181 K N 0.000 120.471 120.400 0.119 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.349 56.287 0.103 0.000 0.838 181 K CB 0.000 32.547 32.500 0.079 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543