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 3lkw_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMADLSLEKA AEVSWEEEAE HSGASHNILV EVQDDGTMKI KXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VLWDTPSPGI YRILQRGLLG RSQVGVGVFQ EGVFHTMWHV DATA SEQUENCE TRGAVLMYQG KRLEPSWASV KKDLISYGGG WRFQGSWNAG EEVQVIAVEP DATA SEQUENCE GKNPKNVQTA PGTFKTPEGE VGAIALDFKP GTAGSPIVNR EGKIVGLYGN DATA SEQUENCE GVVTTSGTYV SAIAQAKASQ EGPLPEIEDE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.333 175.328 0.008 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.768 29.762 0.009 0.000 1.292 4 M N -0.097 119.344 119.600 -0.265 0.000 2.786 4 M HA 0.393 4.876 4.480 0.005 0.000 0.221 4 M C 1.163 177.419 176.300 -0.074 0.000 0.583 4 M CA 1.111 56.246 55.300 -0.275 0.000 0.723 4 M CB -3.064 29.439 32.600 -0.162 0.000 2.547 4 M HN 2.493 nan 8.290 nan 0.000 0.734 5 A N 0.988 123.777 122.820 -0.052 0.000 2.288 5 A HA 0.043 4.366 4.320 0.005 0.000 0.281 5 A C 1.343 178.925 177.584 -0.003 0.000 1.384 5 A CA 1.534 53.561 52.037 -0.016 0.000 0.794 5 A CB -1.472 17.516 19.000 -0.020 0.000 1.062 5 A HN 2.280 nan 8.150 nan 0.000 0.367 6 D N -0.861 119.547 120.400 0.014 0.000 2.363 6 D HA 0.035 4.678 4.640 0.005 0.000 0.220 6 D C 0.541 176.847 176.300 0.009 0.000 0.994 6 D CA 0.462 54.474 54.000 0.019 0.000 0.890 6 D CB -0.126 40.697 40.800 0.039 0.000 0.906 6 D HN 0.657 nan 8.370 nan 0.000 0.530 7 L N 0.985 122.208 121.223 -0.000 0.000 2.309 7 L HA 0.390 4.733 4.340 0.005 0.000 0.282 7 L C 0.241 177.096 176.870 -0.026 0.000 1.036 7 L CA -0.640 54.190 54.840 -0.016 0.000 0.806 7 L CB 1.793 43.833 42.059 -0.032 0.000 1.220 7 L HN -0.003 nan 8.230 nan 0.000 0.429 8 S N 3.049 118.736 115.700 -0.021 0.000 2.627 8 S HA 0.808 5.281 4.470 0.005 0.000 0.283 8 S C -0.977 173.613 174.600 -0.017 0.000 1.127 8 S CA -0.946 57.251 58.200 -0.005 0.000 0.863 8 S CB 1.971 65.191 63.200 0.034 0.000 1.121 8 S HN 0.441 nan 8.310 nan 0.000 0.479 9 L N 0.792 122.024 121.223 0.015 0.000 2.342 9 L HA 0.753 5.096 4.340 0.005 0.000 0.271 9 L C -0.355 176.614 176.870 0.164 0.000 1.008 9 L CA -0.547 54.282 54.840 -0.019 0.000 0.818 9 L CB 1.910 43.744 42.059 -0.374 0.000 1.296 9 L HN 0.909 nan 8.230 nan 0.000 0.427 10 E N 2.199 122.505 120.200 0.176 0.000 2.278 10 E HA 0.233 4.587 4.350 0.005 0.000 0.272 10 E C -1.256 175.332 176.600 -0.020 0.000 0.890 10 E CA -0.821 55.673 56.400 0.157 0.000 0.770 10 E CB 2.109 31.861 29.700 0.086 0.000 1.212 10 E HN 0.443 nan 8.360 nan 0.000 0.415 11 K N 2.674 122.928 120.400 -0.243 0.000 2.382 11 K HA 0.303 4.626 4.320 0.005 0.000 0.275 11 K C -0.107 176.296 176.600 -0.327 0.000 1.009 11 K CA 0.900 56.748 56.287 -0.733 0.000 0.970 11 K CB 0.859 32.966 32.500 -0.655 0.000 0.934 11 K HN 0.551 nan 8.250 nan 0.000 0.479 12 A N 2.912 125.552 122.820 -0.299 0.000 2.140 12 A HA 0.502 4.825 4.320 0.005 0.000 0.199 12 A C -0.218 177.296 177.584 -0.116 0.000 1.416 12 A CA 0.591 52.542 52.037 -0.143 0.000 1.018 12 A CB 0.528 19.475 19.000 -0.088 0.000 1.117 12 A HN 0.767 nan 8.150 nan 0.000 0.480 13 A N -0.549 122.196 122.820 -0.126 0.000 2.540 13 A HA 0.611 4.934 4.320 0.005 0.000 0.291 13 A C -1.688 175.868 177.584 -0.047 0.000 1.083 13 A CA -0.625 51.368 52.037 -0.073 0.000 0.650 13 A CB 0.420 19.382 19.000 -0.063 0.000 1.292 13 A HN 0.106 nan 8.150 nan 0.000 0.435 14 E N -0.071 120.116 120.200 -0.023 0.000 2.222 14 E HA 0.538 4.891 4.350 0.005 0.000 0.267 14 E C -0.971 175.627 176.600 -0.002 0.000 0.963 14 E CA -0.929 55.475 56.400 0.006 0.000 0.837 14 E CB 2.201 31.912 29.700 0.017 0.000 1.183 14 E HN 0.366 nan 8.360 nan 0.000 0.403 15 V N 2.019 121.936 119.914 0.006 0.000 2.461 15 V HA 0.278 4.401 4.120 0.005 0.000 0.275 15 V C 0.077 176.174 176.094 0.006 0.000 1.047 15 V CA 0.075 62.366 62.300 -0.015 0.000 0.955 15 V CB 0.538 32.339 31.823 -0.037 0.000 0.988 15 V HN 0.797 nan 8.190 nan 0.000 0.471 16 S N 4.495 120.204 115.700 0.014 0.000 2.567 16 S HA 0.402 4.875 4.470 0.005 0.000 0.270 16 S C -1.221 173.441 174.600 0.103 0.000 1.152 16 S CA -0.909 57.331 58.200 0.065 0.000 0.835 16 S CB 1.311 64.547 63.200 0.059 0.000 1.115 16 S HN 0.789 nan 8.310 nan 0.000 0.459 17 W N 2.088 123.370 121.300 -0.029 0.000 2.218 17 W HA 0.414 5.075 4.660 0.002 0.000 0.326 17 W C -0.878 175.632 176.519 -0.015 0.000 1.276 17 W CA 0.174 57.505 57.345 -0.023 0.000 1.210 17 W CB 0.827 30.279 29.460 -0.013 0.000 1.143 17 W HN 0.757 nan 8.180 nan 0.000 0.563 18 E N 4.119 124.087 120.200 -0.386 0.000 2.145 18 E HA 0.065 4.418 4.350 0.005 0.000 0.262 18 E C -0.709 175.742 176.600 -0.247 0.000 0.883 18 E CA -0.443 55.833 56.400 -0.207 0.000 0.748 18 E CB 1.458 31.033 29.700 -0.208 0.000 1.140 18 E HN 0.423 nan 8.360 nan 0.000 0.417 19 E N 2.779 123.038 120.200 0.099 0.000 1.775 19 E HA -0.016 4.337 4.350 0.005 0.000 0.266 19 E C -0.213 176.442 176.600 0.093 0.000 1.191 19 E CA 0.340 56.866 56.400 0.209 0.000 1.048 19 E CB 0.195 30.054 29.700 0.265 0.000 1.081 19 E HN 0.379 nan 8.360 nan 0.000 0.434 20 E N -1.014 119.207 120.200 0.036 0.000 1.277 20 E HA -0.043 4.310 4.350 0.005 0.000 0.207 20 E C -0.141 176.464 176.600 0.007 0.000 0.648 20 E CA 0.556 56.980 56.400 0.041 0.000 0.843 20 E CB -1.164 28.555 29.700 0.031 0.000 4.825 20 E HN 0.414 nan 8.360 nan 0.000 0.541 21 A N 1.706 124.476 122.820 -0.084 0.000 2.615 21 A HA -0.017 4.306 4.320 0.005 0.000 0.230 21 A C 0.610 178.184 177.584 -0.016 0.000 1.062 21 A CA 0.777 52.749 52.037 -0.107 0.000 0.758 21 A CB -0.003 18.848 19.000 -0.248 0.000 0.995 21 A HN 0.155 nan 8.150 nan 0.000 0.511 22 E N 0.475 120.676 120.200 0.001 0.000 2.442 22 E HA 0.021 4.374 4.350 0.005 0.000 0.262 22 E C -0.309 176.362 176.600 0.118 0.000 1.004 22 E CA 0.231 56.675 56.400 0.073 0.000 0.928 22 E CB 0.186 29.911 29.700 0.042 0.000 0.937 22 E HN 0.730 nan 8.360 nan 0.000 0.446 23 H N 1.430 120.521 119.070 0.035 0.000 2.472 23 H HA 0.287 4.846 4.556 0.004 0.000 0.335 23 H C -0.396 174.983 175.328 0.084 0.000 1.136 23 H CA -0.568 55.539 56.048 0.098 0.000 1.264 23 H CB 1.829 31.756 29.762 0.275 0.000 1.486 23 H HN 0.306 nan 8.280 nan 0.000 0.517 24 S N 1.701 117.486 115.700 0.141 0.000 2.536 24 S HA 0.662 5.135 4.470 0.005 0.000 0.271 24 S C -0.690 173.895 174.600 -0.024 0.000 1.134 24 S CA 0.133 58.365 58.200 0.054 0.000 0.897 24 S CB 1.877 65.084 63.200 0.011 0.000 1.094 24 S HN 1.128 nan 8.310 nan 0.000 0.473 25 G N 1.157 109.922 108.800 -0.059 0.000 2.321 25 G HA2 0.490 4.453 3.960 0.005 0.000 0.339 25 G HA3 0.490 4.453 3.960 0.005 0.000 0.339 25 G C 0.307 175.134 174.900 -0.121 0.000 1.518 25 G CA -0.089 44.949 45.100 -0.104 0.000 0.994 25 G HN 1.468 nan 8.290 nan 0.000 0.668 26 A N -0.490 122.276 122.820 -0.090 0.000 2.216 26 A HA 0.533 4.856 4.320 0.005 0.000 0.214 26 A C 1.465 178.998 177.584 -0.086 0.000 1.160 26 A CA 2.304 54.303 52.037 -0.064 0.000 0.725 26 A CB -0.602 18.378 19.000 -0.034 0.000 0.784 26 A HN 2.518 nan 8.150 nan 0.000 0.472 27 S N -2.114 113.465 115.700 -0.201 0.000 2.611 27 S HA 0.549 5.022 4.470 0.005 0.000 0.270 27 S C -1.321 173.061 174.600 -0.362 0.000 1.131 27 S CA -0.952 57.138 58.200 -0.185 0.000 0.826 27 S CB 0.863 64.040 63.200 -0.037 0.000 1.095 27 S HN 0.288 nan 8.310 nan 0.000 0.461 28 H N 0.785 119.908 119.070 0.088 0.000 2.717 28 H HA 0.567 5.127 4.556 0.006 0.000 0.366 28 H C -1.183 174.212 175.328 0.111 0.000 1.132 28 H CA -0.727 55.395 56.048 0.123 0.000 1.180 28 H CB 1.984 31.815 29.762 0.115 0.000 1.678 28 H HN 0.599 nan 8.280 nan 0.000 0.537 29 N N 2.563 121.413 118.700 0.251 0.000 2.443 29 N HA 0.391 5.134 4.740 0.005 0.000 0.269 29 N C -0.579 175.039 175.510 0.179 0.000 0.985 29 N CA -0.329 52.830 53.050 0.182 0.000 0.921 29 N CB 1.610 40.199 38.487 0.170 0.000 1.195 29 N HN 0.456 nan 8.380 nan 0.000 0.492 30 I N 2.130 122.779 120.570 0.133 0.000 2.478 30 I HA 0.243 4.416 4.170 0.005 0.000 0.287 30 I C -0.769 175.392 176.117 0.073 0.000 1.042 30 I CA -0.971 60.395 61.300 0.109 0.000 1.067 30 I CB 2.130 40.183 38.000 0.089 0.000 1.233 30 I HN 0.137 nan 8.210 nan 0.000 0.431 31 L N 8.470 129.730 121.223 0.063 0.000 2.281 31 L HA 0.460 4.803 4.340 0.005 0.000 0.285 31 L C -0.559 176.329 176.870 0.030 0.000 1.074 31 L CA 0.041 54.904 54.840 0.038 0.000 0.817 31 L CB 1.195 43.269 42.059 0.026 0.000 1.168 31 L HN 0.299 nan 8.230 nan 0.000 0.434 32 V N 5.196 125.124 119.914 0.023 0.000 2.513 32 V HA 0.422 4.546 4.120 0.005 0.000 0.299 32 V C -0.170 175.930 176.094 0.010 0.000 1.035 32 V CA -0.754 61.557 62.300 0.017 0.000 0.889 32 V CB 1.691 33.525 31.823 0.017 0.000 0.988 32 V HN 0.793 nan 8.190 nan 0.000 0.440 33 E N 3.633 123.838 120.200 0.007 0.000 2.133 33 E HA 0.560 4.913 4.350 0.005 0.000 0.274 33 E C -1.568 175.034 176.600 0.003 0.000 0.930 33 E CA -0.431 55.971 56.400 0.003 0.000 0.770 33 E CB 1.888 31.588 29.700 0.001 0.000 1.104 33 E HN 0.461 nan 8.360 nan 0.000 0.403 34 V N 5.181 125.096 119.914 0.002 0.000 2.427 34 V HA 0.230 4.353 4.120 0.005 0.000 0.286 34 V C -0.133 175.962 176.094 0.001 0.000 1.034 34 V CA -0.569 61.733 62.300 0.002 0.000 0.893 34 V CB 1.581 33.406 31.823 0.003 0.000 0.982 34 V HN 0.729 nan 8.190 nan 0.000 0.452 35 Q N 2.071 121.871 119.800 0.001 0.000 2.257 35 Q HA 0.276 4.619 4.340 0.005 0.000 0.262 35 Q C 0.538 176.537 176.000 -0.000 0.000 0.997 35 Q CA -0.650 55.153 55.803 -0.000 0.000 0.873 35 Q CB 1.786 30.524 28.738 -0.000 0.000 1.312 35 Q HN 0.912 nan 8.270 nan 0.000 0.450 36 D N 1.398 121.798 120.400 -0.001 0.000 2.191 36 D HA -0.311 4.332 4.640 0.005 0.000 0.190 36 D C 1.103 177.403 176.300 -0.000 0.000 1.007 36 D CA 2.193 56.193 54.000 -0.000 0.000 0.865 36 D CB -0.375 40.425 40.800 -0.001 0.000 0.929 36 D HN 0.754 nan 8.370 nan 0.000 0.447 37 D N -0.426 119.974 120.400 -0.000 0.000 2.403 37 D HA -0.012 4.631 4.640 0.005 0.000 0.227 37 D C 1.776 178.077 176.300 0.000 0.000 0.995 37 D CA 1.293 55.293 54.000 0.000 0.000 0.928 37 D CB -0.515 40.285 40.800 -0.000 0.000 0.887 37 D HN 0.606 nan 8.370 nan 0.000 0.529 38 G N -0.931 107.869 108.800 0.001 0.000 2.175 38 G HA2 -0.239 3.724 3.960 0.005 0.000 0.244 38 G HA3 -0.239 3.724 3.960 0.005 0.000 0.244 38 G C 0.334 175.235 174.900 0.001 0.000 0.982 38 G CA 0.298 45.399 45.100 0.001 0.000 0.641 38 G HN 0.498 nan 8.290 nan 0.000 0.527 39 T N 1.129 115.684 114.554 0.001 0.000 2.897 39 T HA 0.584 4.937 4.350 0.005 0.000 0.294 39 T C 0.270 174.971 174.700 0.002 0.000 1.004 39 T CA 0.549 62.650 62.100 0.002 0.000 1.106 39 T CB 1.581 70.450 68.868 0.001 0.000 0.949 39 T HN 0.490 nan 8.240 nan 0.000 0.520 40 M N 2.954 122.556 119.600 0.003 0.000 2.393 40 M HA 0.560 5.043 4.480 0.005 0.000 0.316 40 M C -1.349 174.953 176.300 0.004 0.000 1.087 40 M CA -0.625 54.677 55.300 0.004 0.000 0.937 40 M CB 1.398 34.000 32.600 0.004 0.000 1.668 40 M HN 0.404 nan 8.290 nan 0.000 0.438 41 K N 4.313 124.716 120.400 0.006 0.000 2.422 41 K HA 0.527 4.850 4.320 0.005 0.000 0.251 41 K C -1.194 175.412 176.600 0.010 0.000 0.933 41 K CA -0.846 55.445 56.287 0.007 0.000 0.798 41 K CB 1.976 34.479 32.500 0.005 0.000 1.238 41 K HN 0.611 nan 8.250 nan 0.000 0.428 42 I N 3.321 123.898 120.570 0.013 0.000 2.533 42 I HA 0.103 4.276 4.170 0.005 0.000 0.284 42 I C 0.839 176.967 176.117 0.019 0.000 1.109 42 I CA 0.135 61.447 61.300 0.019 0.000 1.412 42 I CB 0.092 38.106 38.000 0.024 0.000 1.396 42 I HN 0.505 nan 8.210 nan 0.000 0.543 64 L N 4.510 125.437 121.223 -0.493 0.000 2.290 64 L HA 0.625 4.968 4.340 0.005 0.000 0.284 64 L C -0.694 175.859 176.870 -0.528 0.000 1.078 64 L CA 0.109 54.725 54.840 -0.372 0.000 0.815 64 L CB 0.538 42.486 42.059 -0.184 0.000 1.162 64 L HN 0.655 nan 8.230 nan 0.000 0.435 65 W N 3.453 124.753 121.300 0.001 0.000 2.376 65 W HA 0.253 4.915 4.660 0.004 0.000 0.322 65 W C 0.390 176.904 176.519 -0.009 0.000 1.160 65 W CA -0.562 56.783 57.345 -0.001 0.000 1.218 65 W CB 0.537 30.000 29.460 0.004 0.000 1.205 65 W HN 0.520 nan 8.180 nan 0.000 0.559 66 D N 2.030 122.562 120.400 0.219 0.000 2.688 66 D HA 0.116 4.760 4.640 0.005 0.000 0.228 66 D C -0.636 175.731 176.300 0.112 0.000 1.116 66 D CA 0.540 54.609 54.000 0.114 0.000 1.023 66 D CB -0.104 40.751 40.800 0.091 0.000 1.100 66 D HN 0.215 nan 8.370 nan 0.000 0.487 67 T N 1.131 115.743 114.554 0.096 0.000 3.012 67 T HA 0.415 4.768 4.350 0.005 0.000 0.330 67 T C -2.778 171.892 174.700 -0.051 0.000 1.321 67 T CA -1.475 60.644 62.100 0.033 0.000 1.067 67 T CB 1.125 70.034 68.868 0.069 0.000 1.235 67 T HN -0.107 nan 8.240 nan 0.000 0.479 68 P HA 0.187 nan 4.420 nan 0.000 0.264 68 P C -0.588 176.546 177.300 -0.276 0.000 1.183 68 P CA 0.004 62.843 63.100 -0.436 0.000 0.763 68 P CB 0.418 31.215 31.700 -1.506 0.000 0.807 69 S N 4.105 119.796 115.700 -0.015 0.000 2.537 69 S HA 0.144 4.617 4.470 0.005 0.000 0.286 69 S C -2.138 172.585 174.600 0.206 0.000 1.299 69 S CA -1.100 57.171 58.200 0.119 0.000 1.067 69 S CB -0.527 62.782 63.200 0.182 0.000 0.864 69 S HN 0.202 nan 8.310 nan 0.000 0.494 70 P HA 0.432 nan 4.420 nan 0.000 0.268 70 P C 0.413 177.900 177.300 0.312 0.000 1.204 70 P CA 0.201 63.462 63.100 0.267 0.000 0.768 70 P CB 0.597 32.399 31.700 0.170 0.000 0.842 71 G N 1.785 110.829 108.800 0.408 0.000 2.368 71 G HA2 0.239 4.202 3.960 0.005 0.000 0.269 71 G HA3 0.239 4.202 3.960 0.005 0.000 0.269 71 G C -1.749 173.366 174.900 0.358 0.000 1.291 71 G CA -0.725 44.544 45.100 0.280 0.000 0.903 71 G HN 0.407 nan 8.290 nan 0.000 0.483 72 I N 0.646 121.327 120.570 0.185 0.000 2.404 72 I HA 0.573 4.746 4.170 0.005 0.000 0.293 72 I C -1.059 175.136 176.117 0.131 0.000 0.992 72 I CA -0.717 60.703 61.300 0.200 0.000 1.149 72 I CB 1.722 39.752 38.000 0.049 0.000 1.315 72 I HN 0.458 nan 8.210 nan 0.000 0.446 73 Y N 4.100 124.484 120.300 0.141 0.000 2.462 73 Y HA 0.535 5.088 4.550 0.005 0.000 0.346 73 Y C 0.019 175.974 175.900 0.091 0.000 0.976 73 Y CA -1.030 57.135 58.100 0.109 0.000 1.044 73 Y CB 1.911 40.437 38.460 0.108 0.000 1.230 73 Y HN 0.401 nan 8.280 nan 0.000 0.455 74 R N 2.672 123.267 120.500 0.159 0.000 2.441 74 R HA 0.511 4.854 4.340 0.005 0.000 0.284 74 R C -1.097 175.267 176.300 0.105 0.000 1.070 74 R CA -0.444 55.719 56.100 0.104 0.000 1.047 74 R CB 0.842 31.172 30.300 0.050 0.000 1.016 74 R HN 0.551 nan 8.270 nan 0.000 0.477 75 I N 4.152 124.773 120.570 0.084 0.000 2.354 75 I HA 0.299 4.472 4.170 0.005 0.000 0.292 75 I C -0.419 175.712 176.117 0.024 0.000 0.989 75 I CA -0.460 60.865 61.300 0.042 0.000 1.188 75 I CB 1.021 39.054 38.000 0.055 0.000 1.342 75 I HN 0.296 nan 8.210 nan 0.000 0.457 76 L N 6.347 127.576 121.223 0.011 0.000 2.386 76 L HA 0.510 4.853 4.340 0.005 0.000 0.271 76 L C -0.543 176.332 176.870 0.008 0.000 0.993 76 L CA -0.538 54.310 54.840 0.014 0.000 0.819 76 L CB 2.104 44.176 42.059 0.022 0.000 1.294 76 L HN 0.572 nan 8.230 nan 0.000 0.414 77 Q N 3.332 123.138 119.800 0.010 0.000 2.316 77 Q HA 0.419 4.762 4.340 0.005 0.000 0.264 77 Q C -0.877 175.131 176.000 0.012 0.000 0.987 77 Q CA -0.841 54.968 55.803 0.009 0.000 0.852 77 Q CB 2.189 30.931 28.738 0.008 0.000 1.287 77 Q HN 0.527 nan 8.270 nan 0.000 0.448 78 R N 2.663 123.171 120.500 0.014 0.000 2.221 78 R HA 0.559 4.902 4.340 0.005 0.000 0.327 78 R C -0.518 175.791 176.300 0.015 0.000 1.033 78 R CA 0.050 56.159 56.100 0.014 0.000 0.887 78 R CB 0.724 31.032 30.300 0.014 0.000 1.057 78 R HN 0.767 nan 8.270 nan 0.000 0.455 79 G N 2.382 111.190 108.800 0.013 0.000 3.252 79 G HA2 0.185 4.148 3.960 0.005 0.000 0.181 79 G HA3 0.185 4.148 3.960 0.005 0.000 0.181 79 G C 0.373 175.279 174.900 0.011 0.000 1.187 79 G CA -0.650 44.458 45.100 0.013 0.000 0.886 79 G HN 0.537 nan 8.290 nan 0.000 0.615 80 L N -0.596 120.633 121.223 0.010 0.000 2.217 80 L HA 0.104 4.447 4.340 0.005 0.000 0.211 80 L C 2.392 179.266 176.870 0.008 0.000 1.107 80 L CA 0.561 55.407 54.840 0.008 0.000 0.783 80 L CB -0.055 42.009 42.059 0.007 0.000 0.919 80 L HN 0.205 nan 8.230 nan 0.000 0.442 81 L N -0.854 120.374 121.223 0.008 0.000 2.591 81 L HA 0.214 4.557 4.340 0.005 0.000 0.228 81 L C 0.999 177.874 176.870 0.008 0.000 1.133 81 L CA 0.757 55.601 54.840 0.007 0.000 0.880 81 L CB -0.016 42.047 42.059 0.007 0.000 1.033 81 L HN 0.318 nan 8.230 nan 0.000 0.450 82 G N -0.453 108.352 108.800 0.008 0.000 2.460 82 G HA2 -0.166 3.797 3.960 0.005 0.000 0.207 82 G HA3 -0.166 3.797 3.960 0.005 0.000 0.207 82 G C -0.329 174.577 174.900 0.011 0.000 1.170 82 G CA -0.752 44.353 45.100 0.009 0.000 1.151 82 G HN 0.018 nan 8.290 nan 0.000 0.575 83 R N 0.670 121.177 120.500 0.012 0.000 2.265 83 R HA 0.600 4.943 4.340 0.005 0.000 0.328 83 R C -0.157 176.151 176.300 0.013 0.000 0.969 83 R CA 0.125 56.233 56.100 0.013 0.000 0.832 83 R CB 1.528 31.838 30.300 0.016 0.000 1.139 83 R HN 0.633 nan 8.270 nan 0.000 0.457 84 S N 2.240 117.948 115.700 0.013 0.000 2.525 84 S HA 0.118 4.591 4.470 0.005 0.000 0.290 84 S C -0.412 174.198 174.600 0.016 0.000 1.152 84 S CA -0.717 57.491 58.200 0.014 0.000 1.072 84 S CB 1.510 64.718 63.200 0.013 0.000 1.027 84 S HN 0.595 nan 8.310 nan 0.000 0.500 85 Q N 3.399 123.210 119.800 0.019 0.000 2.314 85 Q HA 0.349 4.692 4.340 0.005 0.000 0.257 85 Q C 0.702 176.717 176.000 0.025 0.000 0.975 85 Q CA -0.526 55.291 55.803 0.023 0.000 0.933 85 Q CB 0.899 29.652 28.738 0.024 0.000 1.195 85 Q HN 0.772 nan 8.270 nan 0.000 0.426 86 V N 1.022 120.949 119.914 0.021 0.000 3.590 86 V HA 0.547 4.671 4.120 0.005 0.000 0.265 86 V C 0.566 176.671 176.094 0.018 0.000 1.239 86 V CA 0.838 63.149 62.300 0.018 0.000 1.117 86 V CB 0.036 31.862 31.823 0.004 0.000 0.818 86 V HN 0.728 nan 8.190 nan 0.000 0.451 87 G N -0.998 107.818 108.800 0.026 0.000 2.341 87 G HA2 0.532 4.495 3.960 0.005 0.000 0.299 87 G HA3 0.532 4.495 3.960 0.005 0.000 0.299 87 G C -1.824 173.112 174.900 0.059 0.000 1.274 87 G CA 0.116 45.233 45.100 0.030 0.000 0.853 87 G HN 0.410 nan 8.290 nan 0.000 0.493 88 V N -0.590 119.366 119.914 0.070 0.000 2.971 88 V HA 0.944 5.067 4.120 0.005 0.000 0.309 88 V C 0.568 176.709 176.094 0.078 0.000 1.130 88 V CA 0.297 62.656 62.300 0.098 0.000 0.964 88 V CB 1.798 33.657 31.823 0.061 0.000 1.029 88 V HN 1.770 nan 8.190 nan 0.000 0.427 89 G N 1.254 110.120 108.800 0.110 0.000 2.827 89 G HA2 0.730 4.693 3.960 0.005 0.000 0.296 89 G HA3 0.730 4.693 3.960 0.005 0.000 0.296 89 G C -1.975 172.812 174.900 -0.189 0.000 1.362 89 G CA -0.625 44.290 45.100 -0.308 0.000 0.809 89 G HN 0.634 nan 8.290 nan 0.000 0.522 90 V N 0.326 119.961 119.914 -0.464 0.000 2.525 90 V HA 0.417 4.540 4.120 0.005 0.000 0.299 90 V C -1.132 174.947 176.094 -0.025 0.000 1.034 90 V CA -0.556 61.729 62.300 -0.026 0.000 0.863 90 V CB 1.526 33.383 31.823 0.055 0.000 0.999 90 V HN 0.593 nan 8.190 nan 0.000 0.423 91 F N 3.619 123.726 119.950 0.261 0.000 2.438 91 F HA 0.521 5.051 4.527 0.005 0.000 0.356 91 F C 0.467 176.376 175.800 0.182 0.000 1.099 91 F CA 0.344 58.482 58.000 0.231 0.000 1.185 91 F CB 0.980 40.054 39.000 0.123 0.000 1.115 91 F HN 0.470 nan 8.300 nan 0.000 0.526 92 Q N 3.555 123.587 119.800 0.387 0.000 2.263 92 Q HA 0.201 4.544 4.340 0.005 0.000 0.262 92 Q C -0.694 175.430 176.000 0.206 0.000 0.984 92 Q CA -0.568 55.375 55.803 0.233 0.000 0.813 92 Q CB 1.239 30.072 28.738 0.158 0.000 1.299 92 Q HN 0.777 nan 8.270 nan 0.000 0.428 93 E N 2.462 122.738 120.200 0.127 0.000 2.440 93 E HA -0.310 4.043 4.350 0.005 0.000 0.246 93 E C 0.503 177.163 176.600 0.100 0.000 1.165 93 E CA 0.737 57.177 56.400 0.066 0.000 0.726 93 E CB -1.542 28.175 29.700 0.028 0.000 1.271 93 E HN 1.156 nan 8.360 nan 0.000 0.397 94 G N -1.813 107.088 108.800 0.170 0.000 2.176 94 G HA2 -0.323 3.640 3.960 0.005 0.000 0.253 94 G HA3 -0.323 3.640 3.960 0.005 0.000 0.253 94 G C 0.250 175.356 174.900 0.343 0.000 0.979 94 G CA 0.152 45.364 45.100 0.187 0.000 0.641 94 G HN 0.404 nan 8.290 nan 0.000 0.530 95 V N 0.834 120.953 119.914 0.341 0.000 2.495 95 V HA 0.697 4.820 4.120 0.005 0.000 0.298 95 V C -0.309 175.824 176.094 0.065 0.000 1.031 95 V CA -0.990 61.401 62.300 0.151 0.000 0.871 95 V CB 1.751 33.509 31.823 -0.108 0.000 0.988 95 V HN 0.303 nan 8.190 nan 0.000 0.432 96 F N 4.301 124.015 119.950 -0.393 0.000 2.405 96 F HA 0.596 5.125 4.527 0.005 0.000 0.355 96 F C 0.025 175.588 175.800 -0.395 0.000 1.121 96 F CA -0.387 57.160 58.000 -0.755 0.000 1.112 96 F CB 0.586 38.908 39.000 -1.130 0.000 1.126 96 F HN 0.544 nan 8.300 nan 0.000 0.481 97 H N 3.221 121.694 119.070 -0.996 0.000 2.481 97 H HA 0.541 5.100 4.556 0.006 0.000 0.333 97 H C 0.197 175.184 175.328 -0.568 0.000 1.066 97 H CA -0.368 55.286 56.048 -0.657 0.000 1.209 97 H CB 1.810 31.004 29.762 -0.947 0.000 1.445 97 H HN 0.686 nan 8.280 nan 0.000 0.488 98 T N 1.462 115.991 114.554 -0.043 0.000 2.598 98 T HA 0.504 4.857 4.350 0.005 0.000 0.289 98 T C -0.933 173.900 174.700 0.221 0.000 1.056 98 T CA -0.847 61.260 62.100 0.012 0.000 1.088 98 T CB 0.828 69.629 68.868 -0.111 0.000 1.519 98 T HN 0.446 nan 8.240 nan 0.000 0.488 99 M N 1.614 121.283 119.600 0.115 0.000 2.423 99 M HA 0.258 4.741 4.480 0.005 0.000 0.335 99 M C 0.985 177.342 176.300 0.095 0.000 1.177 99 M CA -0.795 54.577 55.300 0.120 0.000 1.038 99 M CB 1.481 34.085 32.600 0.007 0.000 1.641 99 M HN 0.796 nan 8.290 nan 0.000 0.455 100 W N 4.270 125.588 121.300 0.030 0.000 2.338 100 W HA -0.228 4.435 4.660 0.005 0.000 0.304 100 W C 2.055 178.597 176.519 0.038 0.000 1.212 100 W CA 2.482 59.838 57.345 0.019 0.000 1.264 100 W CB -0.344 29.105 29.460 -0.018 0.000 1.142 100 W HN 0.899 nan 8.180 nan 0.000 0.512 101 H N -0.313 118.704 119.070 -0.089 0.000 2.491 101 H HA -0.090 4.469 4.556 0.005 0.000 0.290 101 H C 2.065 177.287 175.328 -0.177 0.000 1.050 101 H CA 1.483 57.418 56.048 -0.189 0.000 1.309 101 H CB -0.964 28.794 29.762 -0.007 0.000 1.392 101 H HN 0.083 nan 8.280 nan 0.000 0.554 102 V N 1.667 121.250 119.914 -0.553 0.000 2.379 102 V HA -0.183 3.940 4.120 0.005 0.000 0.245 102 V C 2.747 178.717 176.094 -0.206 0.000 1.044 102 V CA 2.451 64.543 62.300 -0.347 0.000 1.036 102 V CB -0.419 31.230 31.823 -0.291 0.000 0.664 102 V HN 0.759 nan 8.190 nan 0.000 0.453 103 T N -3.898 110.523 114.554 -0.221 0.000 2.959 103 T HA 0.121 4.474 4.350 0.005 0.000 0.254 103 T C 1.005 175.522 174.700 -0.306 0.000 1.003 103 T CA -0.118 61.891 62.100 -0.151 0.000 0.950 103 T CB -0.038 68.863 68.868 0.055 0.000 1.090 103 T HN 0.353 nan 8.240 nan 0.000 0.503 104 R N 1.276 121.334 120.500 -0.737 0.000 3.484 104 R HA -0.180 4.163 4.340 0.005 0.000 0.260 104 R C 1.195 177.093 176.300 -0.670 0.000 1.053 104 R CA 0.510 55.794 56.100 -1.361 0.000 0.703 104 R CB -2.240 27.533 30.300 -0.878 0.000 1.089 104 R HN 0.954 nan 8.270 nan 0.000 0.459 105 G N -1.967 106.691 108.800 -0.237 0.000 2.143 105 G HA2 -0.290 3.673 3.960 0.005 0.000 0.249 105 G HA3 -0.290 3.673 3.960 0.005 0.000 0.249 105 G C 0.290 175.256 174.900 0.111 0.000 0.981 105 G CA 0.150 45.290 45.100 0.066 0.000 0.665 105 G HN 0.853 nan 8.290 nan 0.000 0.528 106 A N -0.008 122.876 122.820 0.107 0.000 2.462 106 A HA 0.658 4.981 4.320 0.005 0.000 0.243 106 A C 1.333 179.052 177.584 0.226 0.000 1.076 106 A CA 0.379 52.485 52.037 0.114 0.000 0.773 106 A CB 0.430 19.460 19.000 0.050 0.000 1.010 106 A HN 2.011 nan 8.150 nan 0.000 0.493 107 V N 1.296 121.310 119.914 0.167 0.000 2.788 107 V HA 0.344 4.467 4.120 0.005 0.000 0.307 107 V C -0.058 176.082 176.094 0.078 0.000 1.069 107 V CA 0.167 62.571 62.300 0.172 0.000 1.173 107 V CB -0.361 31.523 31.823 0.102 0.000 0.925 107 V HN 0.579 nan 8.190 nan 0.000 0.492 108 L N 5.505 126.732 121.223 0.006 0.000 2.333 108 L HA 0.539 4.882 4.340 0.005 0.000 0.280 108 L C -0.100 176.729 176.870 -0.069 0.000 1.004 108 L CA -0.715 54.042 54.840 -0.138 0.000 0.820 108 L CB 1.859 43.652 42.059 -0.442 0.000 1.247 108 L HN 0.566 nan 8.230 nan 0.000 0.416 109 M N 3.546 123.125 119.600 -0.035 0.000 2.120 109 M HA 0.286 4.769 4.480 0.005 0.000 0.354 109 M C -0.944 175.416 176.300 0.099 0.000 1.287 109 M CA -0.159 55.153 55.300 0.021 0.000 1.103 109 M CB 0.389 32.999 32.600 0.017 0.000 1.623 109 M HN 0.307 nan 8.290 nan 0.000 0.471 110 Y N 3.206 123.464 120.300 -0.070 0.000 2.373 110 Y HA 0.258 4.811 4.550 0.005 0.000 0.336 110 Y C -0.102 175.782 175.900 -0.028 0.000 0.979 110 Y CA -0.870 57.199 58.100 -0.052 0.000 1.080 110 Y CB 1.174 39.596 38.460 -0.063 0.000 1.190 110 Y HN 0.826 nan 8.280 nan 0.000 0.446 111 Q N 4.222 123.697 119.800 -0.542 0.000 2.435 111 Q HA -0.258 4.085 4.340 0.005 0.000 0.312 111 Q C 1.135 177.018 176.000 -0.195 0.000 1.333 111 Q CA 1.146 56.695 55.803 -0.423 0.000 0.883 111 Q CB -1.848 26.556 28.738 -0.555 0.000 1.170 111 Q HN 1.367 nan 8.270 nan 0.000 0.443 112 G N -0.393 108.341 108.800 -0.111 0.000 2.196 112 G HA2 -0.381 3.582 3.960 0.005 0.000 0.268 112 G HA3 -0.381 3.582 3.960 0.005 0.000 0.268 112 G C 0.147 175.025 174.900 -0.037 0.000 0.975 112 G CA 1.127 46.191 45.100 -0.059 0.000 0.648 112 G HN 0.393 nan 8.290 nan 0.000 0.538 113 K N 0.371 120.749 120.400 -0.036 0.000 2.205 113 K HA 0.524 4.847 4.320 0.005 0.000 0.279 113 K C 0.660 177.280 176.600 0.034 0.000 1.027 113 K CA -0.671 55.617 56.287 0.003 0.000 0.932 113 K CB 0.901 33.405 32.500 0.008 0.000 1.032 113 K HN 0.203 nan 8.250 nan 0.000 0.466 114 R N 2.569 123.092 120.500 0.038 0.000 2.316 114 R HA 0.171 4.514 4.340 0.005 0.000 0.314 114 R C -0.509 175.844 176.300 0.088 0.000 1.069 114 R CA -0.089 56.044 56.100 0.054 0.000 0.959 114 R CB 0.228 30.556 30.300 0.047 0.000 0.987 114 R HN 0.361 nan 8.270 nan 0.000 0.446 115 L N 3.673 124.959 121.223 0.105 0.000 2.272 115 L HA 0.346 4.689 4.340 0.005 0.000 0.289 115 L C 0.284 177.340 176.870 0.310 0.000 1.032 115 L CA -0.577 54.373 54.840 0.183 0.000 0.810 115 L CB 1.335 43.472 42.059 0.129 0.000 1.205 115 L HN 0.440 nan 8.230 nan 0.000 0.422 116 E N 4.498 124.865 120.200 0.278 0.000 2.242 116 E HA 0.399 4.752 4.350 0.005 0.000 0.275 116 E C -2.375 174.281 176.600 0.093 0.000 1.002 116 E CA -1.764 54.760 56.400 0.206 0.000 0.841 116 E CB 1.724 31.486 29.700 0.104 0.000 1.109 116 E HN 0.301 nan 8.360 nan 0.000 0.394 117 P HA 0.122 nan 4.420 nan 0.000 0.274 117 P C -0.168 176.990 177.300 -0.237 0.000 1.231 117 P CA -0.065 62.614 63.100 -0.701 0.000 0.790 117 P CB 1.144 32.491 31.700 -0.588 0.000 0.951 118 S N -0.135 115.468 115.700 -0.160 0.000 2.741 118 S HA 0.168 4.641 4.470 0.005 0.000 0.245 118 S C -0.312 174.352 174.600 0.107 0.000 1.083 118 S CA 0.017 58.222 58.200 0.009 0.000 0.873 118 S CB 0.137 63.374 63.200 0.062 0.000 0.814 118 S HN 0.676 nan 8.310 nan 0.000 0.476 119 W N 0.872 122.114 121.300 -0.097 0.000 3.256 119 W HA 0.690 5.354 4.660 0.005 0.000 0.324 119 W C -1.839 174.644 176.519 -0.061 0.000 1.196 119 W CA -0.621 56.686 57.345 -0.064 0.000 1.206 119 W CB 1.129 30.575 29.460 -0.024 0.000 1.385 119 W HN 0.049 nan 8.180 nan 0.000 0.522 120 A N 2.945 125.104 122.820 -1.100 0.000 2.574 120 A HA 0.681 5.004 4.320 0.005 0.000 0.297 120 A C -1.617 175.061 177.584 -1.510 0.000 1.062 120 A CA -0.595 50.775 52.037 -1.112 0.000 0.686 120 A CB 1.873 20.555 19.000 -0.531 0.000 1.285 120 A HN 0.686 nan 8.150 nan 0.000 0.403 121 S N 1.610 116.567 115.700 -1.239 0.000 2.718 121 S HA 0.406 4.879 4.470 0.005 0.000 0.294 121 S C 0.775 175.028 174.600 -0.579 0.000 1.157 121 S CA -0.373 57.329 58.200 -0.831 0.000 1.121 121 S CB 0.575 63.425 63.200 -0.584 0.000 1.015 121 S HN 0.888 nan 8.310 nan 0.000 0.479 122 V N 5.160 124.654 119.914 -0.701 0.000 2.343 122 V HA -0.175 3.948 4.120 0.005 0.000 0.247 122 V C 2.867 178.792 176.094 -0.281 0.000 1.051 122 V CA 2.213 64.125 62.300 -0.647 0.000 1.036 122 V CB -1.018 30.389 31.823 -0.694 0.000 0.654 122 V HN 0.908 nan 8.190 nan 0.000 0.451 123 K N 0.437 120.693 120.400 -0.240 0.000 2.057 123 K HA -0.157 4.166 4.320 0.005 0.000 0.207 123 K C 1.882 178.430 176.600 -0.086 0.000 1.049 123 K CA 1.545 57.753 56.287 -0.131 0.000 0.931 123 K CB -0.781 31.652 32.500 -0.111 0.000 0.714 123 K HN 0.624 nan 8.250 nan 0.000 0.440 124 K N 0.070 120.410 120.400 -0.101 0.000 2.426 124 K HA 0.058 4.381 4.320 0.005 0.000 0.193 124 K C -0.017 176.578 176.600 -0.007 0.000 1.028 124 K CA 0.588 56.843 56.287 -0.053 0.000 1.047 124 K CB -0.003 32.456 32.500 -0.067 0.000 0.821 124 K HN 0.445 nan 8.250 nan 0.000 0.513 125 D N 0.788 121.190 120.400 0.003 0.000 2.737 125 D HA -0.150 4.493 4.640 0.005 0.000 0.243 125 D C -1.338 175.064 176.300 0.169 0.000 1.109 125 D CA 0.647 54.738 54.000 0.152 0.000 0.702 125 D CB -1.103 39.818 40.800 0.202 0.000 1.068 125 D HN 0.111 nan 8.370 nan 0.000 0.432 126 L N 0.232 121.493 121.223 0.064 0.000 2.376 126 L HA 0.772 5.116 4.340 0.005 0.000 0.258 126 L C -0.081 176.864 176.870 0.124 0.000 1.013 126 L CA -1.143 53.758 54.840 0.102 0.000 0.822 126 L CB 2.324 44.298 42.059 -0.141 0.000 1.388 126 L HN 0.168 nan 8.230 nan 0.000 0.413 127 I N 0.969 121.768 120.570 0.381 0.000 2.722 127 I HA 0.461 4.634 4.170 0.005 0.000 0.292 127 I C -1.045 175.388 176.117 0.527 0.000 1.267 127 I CA 0.052 61.568 61.300 0.359 0.000 1.036 127 I CB 2.292 40.494 38.000 0.337 0.000 1.281 127 I HN 0.752 nan 8.210 nan 0.000 0.423 128 S N 5.151 121.119 115.700 0.446 0.000 2.566 128 S HA 0.689 5.162 4.470 0.005 0.000 0.298 128 S C -1.444 173.215 174.600 0.098 0.000 1.083 128 S CA -0.579 57.757 58.200 0.227 0.000 0.978 128 S CB 1.660 64.912 63.200 0.087 0.000 1.073 128 S HN 0.529 nan 8.310 nan 0.000 0.491 129 Y N 0.113 120.415 120.300 0.003 0.000 2.361 129 Y HA 0.607 5.160 4.550 0.005 0.000 0.337 129 Y C 1.130 177.062 175.900 0.054 0.000 0.965 129 Y CA -0.028 58.113 58.100 0.069 0.000 1.091 129 Y CB 2.248 40.776 38.460 0.113 0.000 1.182 129 Y HN 1.248 nan 8.280 nan 0.000 0.450 130 G N 1.552 110.462 108.800 0.183 0.000 2.141 130 G HA2 0.133 4.096 3.960 0.005 0.000 0.231 130 G HA3 0.133 4.096 3.960 0.005 0.000 0.231 130 G C 0.142 175.095 174.900 0.088 0.000 0.984 130 G CA -0.033 45.159 45.100 0.154 0.000 0.660 130 G HN 1.539 nan 8.290 nan 0.000 0.525 131 G N -1.988 106.842 108.800 0.050 0.000 2.324 131 G HA2 0.650 4.613 3.960 0.005 0.000 0.293 131 G HA3 0.650 4.613 3.960 0.005 0.000 0.293 131 G C 0.187 175.076 174.900 -0.017 0.000 1.297 131 G CA 0.599 45.707 45.100 0.012 0.000 0.853 131 G HN 1.700 nan 8.290 nan 0.000 0.535 132 G N -1.232 107.536 108.800 -0.054 0.000 2.537 132 G HA2 0.456 4.419 3.960 0.005 0.000 0.273 132 G HA3 0.456 4.419 3.960 0.005 0.000 0.273 132 G C 0.177 174.979 174.900 -0.163 0.000 1.189 132 G CA -0.427 44.597 45.100 -0.127 0.000 0.881 132 G HN 0.709 nan 8.290 nan 0.000 0.535 133 W N 1.003 121.991 121.300 -0.520 0.000 2.343 133 W HA 0.054 4.717 4.660 0.005 0.000 0.337 133 W C 0.469 176.862 176.519 -0.210 0.000 1.320 133 W CA -0.257 56.833 57.345 -0.426 0.000 1.290 133 W CB 0.567 29.666 29.460 -0.601 0.000 1.206 133 W HN 0.443 nan 8.180 nan 0.000 0.565 134 R N 4.235 124.522 120.500 -0.354 0.000 2.307 134 R HA 0.033 4.376 4.340 0.005 0.000 0.200 134 R C 0.042 176.251 176.300 -0.152 0.000 0.893 134 R CA 0.019 56.006 56.100 -0.189 0.000 1.042 134 R CB -0.196 30.056 30.300 -0.080 0.000 1.059 134 R HN 0.161 nan 8.270 nan 0.000 0.530 135 F N 1.844 121.581 119.950 -0.356 0.000 2.484 135 F HA 0.153 4.684 4.527 0.006 0.000 0.360 135 F C 1.713 177.540 175.800 0.044 0.000 1.101 135 F CA -0.352 57.537 58.000 -0.185 0.000 1.251 135 F CB 0.552 39.459 39.000 -0.154 0.000 1.132 135 F HN -0.209 nan 8.300 nan 0.000 0.570 136 Q N 1.772 121.709 119.800 0.228 0.000 2.316 136 Q HA 0.173 4.516 4.340 0.005 0.000 0.235 136 Q C 1.023 177.102 176.000 0.131 0.000 0.863 136 Q CA 0.086 55.978 55.803 0.148 0.000 0.939 136 Q CB 0.815 29.604 28.738 0.084 0.000 1.108 136 Q HN 0.842 nan 8.270 nan 0.000 0.522 137 G N 1.140 110.017 108.800 0.128 0.000 2.432 137 G HA2 0.194 4.157 3.960 0.005 0.000 0.239 137 G HA3 0.194 4.157 3.960 0.005 0.000 0.239 137 G C -0.612 174.373 174.900 0.143 0.000 1.291 137 G CA 0.133 45.296 45.100 0.104 0.000 0.863 137 G HN 0.039 nan 8.290 nan 0.000 0.560 138 S N 1.083 116.858 115.700 0.125 0.000 2.594 138 S HA 0.420 4.893 4.470 0.005 0.000 0.296 138 S C -0.980 173.724 174.600 0.173 0.000 1.124 138 S CA -0.754 57.534 58.200 0.146 0.000 1.011 138 S CB 0.701 63.953 63.200 0.087 0.000 1.016 138 S HN 0.650 nan 8.310 nan 0.000 0.485 139 W N 5.281 126.610 121.300 0.049 0.000 2.218 139 W HA 0.487 5.150 4.660 0.004 0.000 0.326 139 W C -0.715 175.824 176.519 0.032 0.000 1.276 139 W CA -0.554 56.818 57.345 0.044 0.000 1.210 139 W CB 0.492 29.986 29.460 0.056 0.000 1.143 139 W HN 0.562 nan 8.180 nan 0.000 0.563 140 N N 5.581 123.854 118.700 -0.712 0.000 2.444 140 N HA 0.404 5.147 4.740 0.005 0.000 0.262 140 N C -0.111 174.606 175.510 -1.322 0.000 0.974 140 N CA -0.331 52.253 53.050 -0.775 0.000 0.933 140 N CB 1.356 39.621 38.487 -0.368 0.000 1.137 140 N HN 0.659 nan 8.380 nan 0.000 0.498 141 A N 1.179 123.209 122.820 -1.316 0.000 2.653 141 A HA 0.252 4.575 4.320 0.005 0.000 0.227 141 A C 1.562 178.842 177.584 -0.506 0.000 1.066 141 A CA 1.179 52.569 52.037 -1.079 0.000 0.771 141 A CB -0.565 18.157 19.000 -0.463 0.000 0.980 141 A HN 1.107 nan 8.150 nan 0.000 0.507 142 G N 0.439 109.167 108.800 -0.119 0.000 2.322 142 G HA2 -0.288 3.675 3.960 0.005 0.000 0.264 142 G HA3 -0.288 3.675 3.960 0.005 0.000 0.264 142 G C 0.227 175.201 174.900 0.123 0.000 0.992 142 G CA 0.966 46.094 45.100 0.047 0.000 0.624 142 G HN 1.016 nan 8.290 nan 0.000 0.543 143 E N 1.107 121.369 120.200 0.103 0.000 2.343 143 E HA 0.385 4.738 4.350 0.005 0.000 0.269 143 E C 0.181 177.042 176.600 0.435 0.000 1.047 143 E CA -0.394 56.133 56.400 0.212 0.000 0.874 143 E CB 0.824 30.590 29.700 0.110 0.000 1.033 143 E HN 0.531 nan 8.360 nan 0.000 0.409 144 E N 0.934 121.335 120.200 0.334 0.000 2.349 144 E HA 0.240 4.593 4.350 0.005 0.000 0.265 144 E C -0.314 176.523 176.600 0.395 0.000 1.064 144 E CA -0.404 56.191 56.400 0.326 0.000 0.886 144 E CB 1.414 31.278 29.700 0.273 0.000 1.036 144 E HN 0.262 nan 8.360 nan 0.000 0.413 145 V N -0.720 119.357 119.914 0.272 0.000 3.126 145 V HA 0.476 4.599 4.120 0.005 0.000 0.314 145 V C -0.922 175.210 176.094 0.063 0.000 1.138 145 V CA -1.062 61.410 62.300 0.286 0.000 1.034 145 V CB 1.879 33.781 31.823 0.132 0.000 1.075 145 V HN 0.582 nan 8.190 nan 0.000 0.442 146 Q N 0.741 120.541 119.800 -0.000 0.000 2.331 146 Q HA 0.651 4.994 4.340 0.005 0.000 0.267 146 Q C -1.242 174.694 176.000 -0.107 0.000 1.006 146 Q CA -0.786 54.895 55.803 -0.205 0.000 0.818 146 Q CB 2.507 30.953 28.738 -0.486 0.000 1.276 146 Q HN 0.714 nan 8.270 nan 0.000 0.450 147 V N 4.314 124.163 119.914 -0.109 0.000 2.455 147 V HA 0.182 4.305 4.120 0.005 0.000 0.273 147 V C 0.251 176.211 176.094 -0.223 0.000 1.045 147 V CA -0.195 62.022 62.300 -0.139 0.000 0.976 147 V CB 0.482 32.215 31.823 -0.151 0.000 0.993 147 V HN 0.681 nan 8.190 nan 0.000 0.475 148 I N 4.939 125.386 120.570 -0.204 0.000 2.227 148 I HA 0.303 4.476 4.170 0.005 0.000 0.297 148 I C 1.010 176.948 176.117 -0.299 0.000 1.173 148 I CA 0.049 61.219 61.300 -0.216 0.000 1.356 148 I CB 0.339 38.252 38.000 -0.145 0.000 1.485 148 I HN 0.678 nan 8.210 nan 0.000 0.604 149 A N 6.001 128.532 122.820 -0.481 0.000 2.444 149 A HA 0.369 4.692 4.320 0.005 0.000 0.273 149 A C 0.147 177.490 177.584 -0.402 0.000 1.136 149 A CA -0.124 51.480 52.037 -0.721 0.000 0.799 149 A CB 0.039 18.246 19.000 -1.321 0.000 1.081 149 A HN 0.445 nan 8.150 nan 0.000 0.509 150 V N 5.235 124.983 119.914 -0.277 0.000 2.240 150 V HA 0.149 4.272 4.120 0.005 0.000 0.265 150 V C 0.242 176.265 176.094 -0.118 0.000 1.073 150 V CA -0.310 61.897 62.300 -0.155 0.000 0.857 150 V CB 0.163 31.933 31.823 -0.088 0.000 1.114 150 V HN 0.958 nan 8.190 nan 0.000 0.469 151 E N 5.152 125.284 120.200 -0.112 0.000 2.331 151 E HA 0.288 4.641 4.350 0.005 0.000 0.272 151 E C -2.422 174.168 176.600 -0.018 0.000 1.036 151 E CA -1.910 54.463 56.400 -0.046 0.000 0.864 151 E CB 0.906 30.596 29.700 -0.017 0.000 1.035 151 E HN 0.379 nan 8.360 nan 0.000 0.408 152 P HA -0.111 nan 4.420 nan 0.000 0.261 152 P C 0.572 177.874 177.300 0.003 0.000 1.173 152 P CA 1.094 64.198 63.100 0.007 0.000 0.760 152 P CB 0.285 31.995 31.700 0.017 0.000 0.783 153 G N 1.388 110.188 108.800 -0.000 0.000 2.186 153 G HA2 -0.256 3.707 3.960 0.005 0.000 0.266 153 G HA3 -0.256 3.707 3.960 0.005 0.000 0.266 153 G C 0.120 175.016 174.900 -0.006 0.000 0.982 153 G CA 0.269 45.368 45.100 -0.002 0.000 0.670 153 G HN 0.524 nan 8.290 nan 0.000 0.533 154 K N 0.048 120.440 120.400 -0.013 0.000 2.340 154 K HA 0.341 4.665 4.320 0.005 0.000 0.244 154 K C 0.170 176.751 176.600 -0.031 0.000 0.973 154 K CA -0.972 55.303 56.287 -0.018 0.000 0.828 154 K CB 1.108 33.598 32.500 -0.016 0.000 1.226 154 K HN 0.264 nan 8.250 nan 0.000 0.437 155 N N 1.806 120.487 118.700 -0.032 0.000 2.479 155 N HA 0.113 4.856 4.740 0.005 0.000 0.257 155 N C -2.391 173.083 175.510 -0.060 0.000 1.232 155 N CA -1.027 51.998 53.050 -0.041 0.000 0.920 155 N CB 0.138 38.604 38.487 -0.035 0.000 1.105 155 N HN 0.133 nan 8.380 nan 0.000 0.444 156 P HA -0.053 nan 4.420 nan 0.000 0.266 156 P C -0.978 176.261 177.300 -0.101 0.000 1.186 156 P CA 0.618 63.660 63.100 -0.097 0.000 0.767 156 P CB 0.484 32.132 31.700 -0.086 0.000 0.820 157 K N 2.425 122.742 120.400 -0.139 0.000 2.553 157 K HA 0.234 4.557 4.320 0.005 0.000 0.250 157 K C -0.981 175.522 176.600 -0.162 0.000 0.953 157 K CA -0.535 55.678 56.287 -0.123 0.000 0.800 157 K CB 1.243 33.686 32.500 -0.094 0.000 1.243 157 K HN 0.383 nan 8.250 nan 0.000 0.435 158 N N 2.614 121.225 118.700 -0.149 0.000 2.497 158 N HA 0.171 4.914 4.740 0.005 0.000 0.271 158 N C -1.046 174.367 175.510 -0.163 0.000 1.142 158 N CA -0.110 52.827 53.050 -0.187 0.000 0.965 158 N CB 1.543 39.893 38.487 -0.229 0.000 1.077 158 N HN 0.160 nan 8.380 nan 0.000 0.462 159 V N 2.744 122.564 119.914 -0.157 0.000 2.409 159 V HA 0.166 4.289 4.120 0.005 0.000 0.290 159 V C 0.001 176.004 176.094 -0.152 0.000 1.017 159 V CA -0.733 61.516 62.300 -0.084 0.000 0.841 159 V CB 1.636 33.517 31.823 0.097 0.000 1.003 159 V HN 0.620 nan 8.190 nan 0.000 0.426 160 Q N 2.378 122.036 119.800 -0.236 0.000 2.286 160 Q HA 0.585 4.928 4.340 0.005 0.000 0.257 160 Q C -0.311 175.573 176.000 -0.193 0.000 0.941 160 Q CA 0.215 55.811 55.803 -0.344 0.000 0.912 160 Q CB 1.346 29.654 28.738 -0.718 0.000 1.192 160 Q HN 0.832 nan 8.270 nan 0.000 0.410 161 T N 1.452 115.943 114.554 -0.105 0.000 2.868 161 T HA 0.692 5.045 4.350 0.005 0.000 0.306 161 T C -1.885 172.823 174.700 0.013 0.000 1.224 161 T CA -0.391 61.686 62.100 -0.038 0.000 1.012 161 T CB 1.402 70.252 68.868 -0.031 0.000 1.221 161 T HN 0.593 nan 8.240 nan 0.000 0.499 162 A N 4.476 127.307 122.820 0.019 0.000 2.273 162 A HA 0.731 5.054 4.320 0.005 0.000 0.320 162 A C -2.689 174.916 177.584 0.036 0.000 1.358 162 A CA -1.405 50.682 52.037 0.083 0.000 0.910 162 A CB 0.032 19.091 19.000 0.098 0.000 1.159 162 A HN 0.586 nan 8.150 nan 0.000 0.526 163 P HA 0.411 nan 4.420 nan 0.000 0.274 163 P C 0.673 177.969 177.300 -0.008 0.000 1.231 163 P CA 0.037 63.024 63.100 -0.188 0.000 0.790 163 P CB 1.234 32.487 31.700 -0.744 0.000 0.951 164 G N 0.235 109.015 108.800 -0.033 0.000 2.583 164 G HA2 0.614 4.577 3.960 0.005 0.000 0.280 164 G HA3 0.614 4.577 3.960 0.005 0.000 0.280 164 G C -0.764 174.196 174.900 0.100 0.000 1.376 164 G CA -0.452 44.693 45.100 0.074 0.000 1.043 164 G HN 0.582 nan 8.290 nan 0.000 0.538 165 T N -4.951 109.683 114.554 0.133 0.000 2.908 165 T HA 0.693 5.046 4.350 0.005 0.000 0.290 165 T C -0.594 174.140 174.700 0.056 0.000 1.034 165 T CA -0.516 61.669 62.100 0.141 0.000 1.010 165 T CB 1.196 70.185 68.868 0.203 0.000 1.068 165 T HN 1.360 nan 8.240 nan 0.000 0.481 166 F N 1.387 121.360 119.950 0.038 0.000 2.561 166 F HA 0.844 5.374 4.527 0.005 0.000 0.321 166 F C -0.064 175.750 175.800 0.023 0.000 1.065 166 F CA -1.755 56.251 58.000 0.010 0.000 0.934 166 F CB 1.602 40.588 39.000 -0.024 0.000 1.215 166 F HN 0.921 nan 8.300 nan 0.000 0.471 167 K N 2.403 122.811 120.400 0.013 0.000 2.263 167 K HA 0.555 4.878 4.320 0.005 0.000 0.272 167 K C -0.698 175.905 176.600 0.005 0.000 1.033 167 K CA -0.489 55.807 56.287 0.015 0.000 0.884 167 K CB 1.055 33.563 32.500 0.013 0.000 1.107 167 K HN 0.895 nan 8.250 nan 0.000 0.460 168 T N 1.910 116.468 114.554 0.007 0.000 2.926 168 T HA 0.588 4.942 4.350 0.005 0.000 0.289 168 T C -2.334 172.367 174.700 0.001 0.000 1.054 168 T CA -1.532 60.569 62.100 0.000 0.000 1.015 168 T CB 0.914 69.782 68.868 -0.001 0.000 1.167 168 T HN 0.517 nan 8.240 nan 0.000 0.526 169 P HA 0.209 nan 4.420 nan 0.000 0.271 169 P C -0.188 177.111 177.300 -0.001 0.000 1.238 169 P CA 0.258 63.355 63.100 -0.005 0.000 0.794 169 P CB 0.053 31.746 31.700 -0.010 0.000 0.959 170 E N -1.685 118.515 120.200 -0.001 0.000 3.370 170 E HA -0.188 4.165 4.350 0.005 0.000 0.291 170 E C 0.736 177.341 176.600 0.010 0.000 0.916 170 E CA 0.800 57.201 56.400 0.002 0.000 0.981 170 E CB -1.889 27.810 29.700 -0.002 0.000 1.498 170 E HN 1.008 nan 8.360 nan 0.000 0.452 171 G N -1.128 107.680 108.800 0.013 0.000 2.353 171 G HA2 0.012 3.975 3.960 0.005 0.000 0.615 171 G HA3 0.012 3.975 3.960 0.005 0.000 0.615 171 G C -1.350 173.569 174.900 0.032 0.000 1.280 171 G CA -0.270 44.843 45.100 0.023 0.000 1.000 171 G HN 0.102 nan 8.290 nan 0.000 0.516 172 E N -1.920 118.308 120.200 0.048 0.000 2.214 172 E HA 0.670 5.023 4.350 0.005 0.000 0.274 172 E C -0.366 176.294 176.600 0.101 0.000 0.977 172 E CA -0.069 56.371 56.400 0.067 0.000 0.827 172 E CB 1.944 31.689 29.700 0.074 0.000 1.130 172 E HN 1.578 nan 8.360 nan 0.000 0.394 173 V N 2.268 122.241 119.914 0.099 0.000 2.604 173 V HA 0.774 4.897 4.120 0.005 0.000 0.305 173 V C 0.548 176.714 176.094 0.120 0.000 1.043 173 V CA -0.197 62.169 62.300 0.110 0.000 0.888 173 V CB 1.712 33.563 31.823 0.046 0.000 0.995 173 V HN 0.884 nan 8.190 nan 0.000 0.429 174 G N 4.315 113.196 108.800 0.134 0.000 2.554 174 G HA2 0.548 4.511 3.960 0.005 0.000 0.238 174 G HA3 0.548 4.511 3.960 0.005 0.000 0.238 174 G C -0.242 174.511 174.900 -0.245 0.000 1.259 174 G CA 0.315 45.270 45.100 -0.241 0.000 0.843 174 G HN 1.633 nan 8.290 nan 0.000 0.582 175 A N 1.429 124.078 122.820 -0.285 0.000 2.437 175 A HA 0.642 4.965 4.320 0.005 0.000 0.293 175 A C -0.579 176.889 177.584 -0.193 0.000 1.038 175 A CA -0.564 51.355 52.037 -0.197 0.000 0.708 175 A CB 1.114 20.033 19.000 -0.135 0.000 1.251 175 A HN 0.634 nan 8.150 nan 0.000 0.409 176 I N 2.093 122.575 120.570 -0.147 0.000 2.354 176 I HA 0.501 4.674 4.170 0.005 0.000 0.292 176 I C 0.732 176.827 176.117 -0.037 0.000 0.989 176 I CA -0.489 60.770 61.300 -0.068 0.000 1.188 176 I CB 2.106 40.127 38.000 0.035 0.000 1.342 176 I HN 0.745 nan 8.210 nan 0.000 0.457 177 A N 8.626 131.426 122.820 -0.034 0.000 2.910 177 A HA 0.708 5.031 4.320 0.005 0.000 0.316 177 A C -0.532 177.056 177.584 0.007 0.000 1.493 177 A CA -0.133 51.891 52.037 -0.021 0.000 1.150 177 A CB -0.341 18.635 19.000 -0.040 0.000 1.159 177 A HN 0.656 nan 8.150 nan 0.000 0.526 178 L N 1.210 122.481 121.223 0.080 0.000 2.445 178 L HA 0.435 4.778 4.340 0.005 0.000 0.262 178 L C -1.345 175.485 176.870 -0.066 0.000 0.974 178 L CA -0.934 53.842 54.840 -0.105 0.000 0.822 178 L CB 2.621 44.526 42.059 -0.256 0.000 1.339 178 L HN 0.347 nan 8.230 nan 0.000 0.409 179 D N 2.123 122.329 120.400 -0.323 0.000 2.256 179 D HA 0.568 5.211 4.640 0.005 0.000 0.240 179 D C -0.873 175.084 176.300 -0.573 0.000 1.062 179 D CA 0.133 53.984 54.000 -0.249 0.000 0.832 179 D CB 1.792 42.494 40.800 -0.163 0.000 1.135 179 D HN 0.018 nan 8.370 nan 0.000 0.484 180 F N 0.741 120.708 119.950 0.028 0.000 2.618 180 F HA 0.320 4.849 4.527 0.005 0.000 0.332 180 F C 1.020 176.813 175.800 -0.013 0.000 1.061 180 F CA -1.067 56.917 58.000 -0.027 0.000 0.974 180 F CB 0.890 39.834 39.000 -0.093 0.000 1.310 180 F HN -0.218 nan 8.300 nan 0.000 0.491 181 K N 1.247 121.771 120.400 0.206 0.000 2.380 181 K HA 0.184 4.507 4.320 0.005 0.000 0.267 181 K C -2.482 174.177 176.600 0.098 0.000 0.990 181 K CA -1.337 55.011 56.287 0.102 0.000 0.946 181 K CB -0.107 32.440 32.500 0.078 0.000 0.937 181 K HN 0.185 nan 8.250 nan 0.000 0.491 182 P HA -0.011 nan 4.420 nan 0.000 0.266 182 P C 0.596 177.938 177.300 0.069 0.000 1.195 182 P CA 0.718 63.852 63.100 0.055 0.000 0.768 182 P CB 0.395 32.112 31.700 0.029 0.000 0.838 183 G N 1.524 110.377 108.800 0.088 0.000 2.179 183 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 183 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 183 G C 0.916 175.866 174.900 0.084 0.000 0.990 183 G CA 0.404 45.549 45.100 0.074 0.000 0.646 183 G HN 0.493 nan 8.290 nan 0.000 0.517 184 T N 0.865 115.493 114.554 0.123 0.000 3.081 184 T HA 0.516 4.869 4.350 0.005 0.000 0.255 184 T C 1.562 176.384 174.700 0.203 0.000 1.113 184 T CA 1.039 63.205 62.100 0.109 0.000 1.082 184 T CB 0.178 69.108 68.868 0.104 0.000 0.939 184 T HN 1.418 nan 8.240 nan 0.000 0.506 185 A N 0.865 123.835 122.820 0.250 0.000 2.546 185 A HA 0.482 4.805 4.320 0.005 0.000 0.243 185 A C 1.633 179.315 177.584 0.164 0.000 1.063 185 A CA 0.538 52.737 52.037 0.270 0.000 0.757 185 A CB -0.633 18.529 19.000 0.271 0.000 0.991 185 A HN 0.760 nan 8.150 nan 0.000 0.503 186 G N 1.497 110.413 108.800 0.194 0.000 2.218 186 G HA2 -0.185 3.779 3.960 0.005 0.000 0.216 186 G HA3 -0.185 3.779 3.960 0.005 0.000 0.216 186 G C 0.512 175.481 174.900 0.116 0.000 0.994 186 G CA 0.200 45.380 45.100 0.133 0.000 0.637 186 G HN 1.227 nan 8.290 nan 0.000 0.505 187 S N 3.592 119.363 115.700 0.118 0.000 2.549 187 S HA 0.438 4.911 4.470 0.005 0.000 0.286 187 S C -1.636 172.987 174.600 0.038 0.000 1.314 187 S CA -0.016 58.197 58.200 0.020 0.000 1.062 187 S CB 1.349 64.482 63.200 -0.112 0.000 0.865 187 S HN 0.479 nan 8.310 nan 0.000 0.498 188 P HA 0.376 nan 4.420 nan 0.000 0.276 188 P C -0.834 176.433 177.300 -0.055 0.000 1.244 188 P CA -0.462 62.598 63.100 -0.067 0.000 0.801 188 P CB 0.585 32.176 31.700 -0.181 0.000 1.006 189 I N 1.586 122.135 120.570 -0.035 0.000 2.378 189 I HA 0.365 4.538 4.170 0.005 0.000 0.291 189 I C 0.422 176.534 176.117 -0.008 0.000 0.992 189 I CA -1.032 60.265 61.300 -0.005 0.000 1.154 189 I CB 1.839 39.862 38.000 0.039 0.000 1.315 189 I HN 0.125 nan 8.210 nan 0.000 0.448 190 V N 2.359 122.302 119.914 0.048 0.000 2.864 190 V HA 0.669 4.792 4.120 0.005 0.000 0.314 190 V C -0.589 175.671 176.094 0.277 0.000 1.073 190 V CA -0.745 61.620 62.300 0.108 0.000 0.956 190 V CB 1.756 33.644 31.823 0.107 0.000 1.023 190 V HN 0.844 nan 8.190 nan 0.000 0.435 191 N N 2.028 120.859 118.700 0.217 0.000 2.538 191 N HA 0.373 5.116 4.740 0.005 0.000 0.292 191 N C 0.734 176.222 175.510 -0.036 0.000 1.262 191 N CA -0.652 52.504 53.050 0.176 0.000 0.976 191 N CB 0.524 39.055 38.487 0.072 0.000 1.161 191 N HN 0.719 nan 8.380 nan 0.000 0.598 192 R N -0.664 119.468 120.500 -0.614 0.000 2.159 192 R HA -0.090 4.253 4.340 0.005 0.000 0.237 192 R C 0.361 176.298 176.300 -0.605 0.000 1.131 192 R CA 1.477 56.801 56.100 -1.294 0.000 0.982 192 R CB -0.259 29.386 30.300 -1.093 0.000 0.868 192 R HN 0.682 nan 8.270 nan 0.000 0.453 193 E N -0.980 119.058 120.200 -0.270 0.000 2.502 193 E HA 0.200 4.553 4.350 0.005 0.000 0.194 193 E C 0.843 177.422 176.600 -0.035 0.000 1.062 193 E CA 0.712 57.033 56.400 -0.130 0.000 0.867 193 E CB 0.338 29.987 29.700 -0.085 0.000 0.888 193 E HN 0.458 nan 8.360 nan 0.000 0.510 194 G N 1.123 109.942 108.800 0.032 0.000 2.160 194 G HA2 -0.320 3.643 3.960 0.005 0.000 0.251 194 G HA3 -0.320 3.643 3.960 0.005 0.000 0.251 194 G C -0.063 174.847 174.900 0.017 0.000 1.008 194 G CA 0.121 45.271 45.100 0.083 0.000 0.724 194 G HN 0.130 nan 8.290 nan 0.000 0.514 195 K N 0.019 120.419 120.400 0.001 0.000 2.143 195 K HA 0.489 4.812 4.320 0.005 0.000 0.272 195 K C 0.641 177.202 176.600 -0.065 0.000 1.001 195 K CA -0.741 55.527 56.287 -0.031 0.000 0.915 195 K CB 1.647 34.143 32.500 -0.008 0.000 1.047 195 K HN 0.252 nan 8.250 nan 0.000 0.458 196 I N 3.043 123.496 120.570 -0.196 0.000 2.436 196 I HA -0.087 4.086 4.170 0.005 0.000 0.289 196 I C 1.587 177.624 176.117 -0.133 0.000 1.083 196 I CA -0.176 60.923 61.300 -0.335 0.000 1.372 196 I CB 0.729 38.129 38.000 -0.999 0.000 1.408 196 I HN 0.441 nan 8.210 nan 0.000 0.516 197 V N 3.156 123.068 119.914 -0.004 0.000 3.608 197 V HA 0.536 4.659 4.120 0.005 0.000 0.269 197 V C 0.756 176.954 176.094 0.173 0.000 1.245 197 V CA 0.665 63.041 62.300 0.127 0.000 1.138 197 V CB -0.592 31.351 31.823 0.199 0.000 0.841 197 V HN 0.886 nan 8.190 nan 0.000 0.451 198 G N -0.447 108.432 108.800 0.132 0.000 2.322 198 G HA2 0.476 4.439 3.960 0.005 0.000 0.295 198 G HA3 0.476 4.439 3.960 0.005 0.000 0.295 198 G C -1.794 173.227 174.900 0.201 0.000 1.369 198 G CA -0.903 44.339 45.100 0.236 0.000 0.821 198 G HN 0.233 nan 8.290 nan 0.000 0.536 199 L N 0.209 121.603 121.223 0.286 0.000 2.334 199 L HA 0.554 4.897 4.340 0.005 0.000 0.273 199 L C -0.504 176.506 176.870 0.233 0.000 1.013 199 L CA -1.110 53.885 54.840 0.257 0.000 0.816 199 L CB 2.095 44.354 42.059 0.333 0.000 1.278 199 L HN 0.693 nan 8.230 nan 0.000 0.431 200 Y N 0.934 121.305 120.300 0.118 0.000 2.299 200 Y HA 0.540 5.093 4.550 0.006 0.000 0.326 200 Y C 0.837 176.853 175.900 0.194 0.000 1.164 200 Y CA 0.726 58.910 58.100 0.140 0.000 1.234 200 Y CB 1.456 39.996 38.460 0.133 0.000 1.219 200 Y HN 0.707 nan 8.280 nan 0.000 0.497 201 G N 3.859 112.359 108.800 -0.501 0.000 2.321 201 G HA2 -0.237 3.726 3.960 0.005 0.000 0.174 201 G HA3 -0.237 3.726 3.960 0.005 0.000 0.174 201 G C -0.863 174.050 174.900 0.021 0.000 1.008 201 G CA -0.325 44.610 45.100 -0.276 0.000 0.739 201 G HN 0.749 nan 8.290 nan 0.000 0.502 202 N N 0.649 119.337 118.700 -0.019 0.000 2.501 202 N HA 0.619 5.362 4.740 0.005 0.000 0.245 202 N C 0.402 175.864 175.510 -0.080 0.000 0.974 202 N CA 0.745 53.796 53.050 0.002 0.000 0.941 202 N CB 0.892 39.406 38.487 0.046 0.000 1.122 202 N HN 0.607 nan 8.380 nan 0.000 0.507 203 G N 0.595 109.368 108.800 -0.046 0.000 2.727 203 G HA2 0.634 4.597 3.960 0.005 0.000 0.289 203 G HA3 0.634 4.597 3.960 0.005 0.000 0.289 203 G C -1.189 173.639 174.900 -0.120 0.000 1.418 203 G CA -0.456 44.502 45.100 -0.236 0.000 0.818 203 G HN 0.550 nan 8.290 nan 0.000 0.486 204 V N -3.111 116.653 119.914 -0.250 0.000 3.141 204 V HA 0.912 5.035 4.120 0.005 0.000 0.312 204 V C -0.781 175.249 176.094 -0.107 0.000 1.157 204 V CA -1.107 61.132 62.300 -0.103 0.000 1.041 204 V CB 1.574 33.345 31.823 -0.087 0.000 1.071 204 V HN 0.733 nan 8.190 nan 0.000 0.441 205 V N 0.579 120.490 119.914 -0.006 0.000 2.540 205 V HA 0.498 4.621 4.120 0.005 0.000 0.302 205 V C 0.428 176.519 176.094 -0.006 0.000 1.035 205 V CA -0.166 62.150 62.300 0.026 0.000 0.873 205 V CB 1.696 33.573 31.823 0.090 0.000 0.992 205 V HN 1.099 nan 8.190 nan 0.000 0.428 206 T N 2.223 116.767 114.554 -0.016 0.000 2.860 206 T HA 0.048 4.401 4.350 0.005 0.000 0.299 206 T C 1.477 176.175 174.700 -0.004 0.000 1.045 206 T CA 0.617 62.706 62.100 -0.018 0.000 1.071 206 T CB 1.228 70.082 68.868 -0.024 0.000 0.985 206 T HN 0.947 nan 8.240 nan 0.000 0.537 207 T N 1.365 115.916 114.554 -0.006 0.000 2.778 207 T HA -0.154 4.199 4.350 0.005 0.000 0.269 207 T C 2.076 176.776 174.700 0.000 0.000 1.050 207 T CA 1.909 64.007 62.100 -0.002 0.000 1.137 207 T CB -0.519 68.347 68.868 -0.003 0.000 0.860 207 T HN 0.683 nan 8.240 nan 0.000 0.468 208 S N -0.311 115.388 115.700 -0.001 0.000 2.603 208 S HA 0.288 4.761 4.470 0.005 0.000 0.229 208 S C 1.628 176.231 174.600 0.005 0.000 0.972 208 S CA 0.901 59.101 58.200 0.001 0.000 0.935 208 S CB -0.699 62.501 63.200 -0.002 0.000 0.769 208 S HN 1.059 nan 8.310 nan 0.000 0.536 209 G N 0.085 108.891 108.800 0.009 0.000 2.136 209 G HA2 -0.230 3.733 3.960 0.005 0.000 0.242 209 G HA3 -0.230 3.733 3.960 0.005 0.000 0.242 209 G C 0.076 174.994 174.900 0.029 0.000 0.989 209 G CA 0.234 45.344 45.100 0.018 0.000 0.682 209 G HN 0.840 nan 8.290 nan 0.000 0.522 210 T N 0.068 114.635 114.554 0.023 0.000 2.767 210 T HA 0.507 4.860 4.350 0.005 0.000 0.288 210 T C -0.032 174.696 174.700 0.046 0.000 0.963 210 T CA -0.563 61.555 62.100 0.030 0.000 1.019 210 T CB 0.491 69.360 68.868 0.001 0.000 0.923 210 T HN 0.531 nan 8.240 nan 0.000 0.468 211 Y N 6.630 126.913 120.300 -0.028 0.000 2.436 211 Y HA 0.463 5.016 4.550 0.005 0.000 0.336 211 Y C -0.197 175.686 175.900 -0.029 0.000 1.049 211 Y CA -0.527 57.556 58.100 -0.029 0.000 1.294 211 Y CB 0.369 38.817 38.460 -0.021 0.000 1.179 211 Y HN 0.483 nan 8.280 nan 0.000 0.520 212 V N 3.801 123.259 119.914 -0.760 0.000 2.540 212 V HA 0.646 4.769 4.120 0.005 0.000 0.302 212 V C -0.530 175.045 176.094 -0.865 0.000 1.035 212 V CA -0.643 61.289 62.300 -0.613 0.000 0.873 212 V CB 1.338 32.987 31.823 -0.290 0.000 0.992 212 V HN 0.789 nan 8.190 nan 0.000 0.428 213 S N 4.395 119.735 115.700 -0.599 0.000 2.489 213 S HA 0.806 5.279 4.470 0.005 0.000 0.291 213 S C 0.458 174.908 174.600 -0.250 0.000 1.151 213 S CA 0.073 58.001 58.200 -0.454 0.000 1.082 213 S CB 1.143 64.064 63.200 -0.465 0.000 1.019 213 S HN 2.019 nan 8.310 nan 0.000 0.492 214 A N 4.481 127.188 122.820 -0.189 0.000 2.466 214 A HA 0.362 4.685 4.320 0.005 0.000 0.238 214 A C 0.307 177.846 177.584 -0.074 0.000 1.074 214 A CA -0.171 51.801 52.037 -0.109 0.000 0.774 214 A CB -0.232 18.732 19.000 -0.061 0.000 1.015 214 A HN 0.904 nan 8.150 nan 0.000 0.498 215 I N 2.078 122.608 120.570 -0.067 0.000 2.278 215 I HA 0.227 4.400 4.170 0.005 0.000 0.296 215 I C 0.863 177.011 176.117 0.052 0.000 1.121 215 I CA 0.110 61.400 61.300 -0.017 0.000 1.267 215 I CB 0.313 38.260 38.000 -0.088 0.000 1.447 215 I HN 0.653 nan 8.210 nan 0.000 0.509 216 A N 6.310 129.183 122.820 0.088 0.000 2.354 216 A HA 0.537 4.860 4.320 0.005 0.000 0.281 216 A C -0.236 177.448 177.584 0.167 0.000 1.174 216 A CA -0.143 51.956 52.037 0.103 0.000 0.828 216 A CB 0.759 19.826 19.000 0.111 0.000 1.099 216 A HN 0.657 nan 8.150 nan 0.000 0.516 217 Q N 1.165 121.027 119.800 0.104 0.000 2.353 217 Q HA 0.676 5.019 4.340 0.005 0.000 0.275 217 Q C -1.029 174.932 176.000 -0.064 0.000 1.029 217 Q CA 0.105 55.999 55.803 0.152 0.000 0.848 217 Q CB 2.023 30.898 28.738 0.228 0.000 1.390 217 Q HN 1.203 nan 8.270 nan 0.000 0.401 218 A N 2.785 125.415 122.820 -0.318 0.000 2.350 218 A HA 0.725 5.048 4.320 0.005 0.000 0.318 218 A C -0.987 176.508 177.584 -0.148 0.000 1.132 218 A CA -0.770 51.017 52.037 -0.416 0.000 0.811 218 A CB 1.143 19.567 19.000 -0.960 0.000 1.313 218 A HN 0.716 nan 8.150 nan 0.000 0.454 219 K N 0.993 121.333 120.400 -0.100 0.000 2.436 219 K HA 0.357 4.680 4.320 0.005 0.000 0.275 219 K C 0.383 176.987 176.600 0.007 0.000 0.999 219 K CA 0.218 56.497 56.287 -0.014 0.000 0.980 219 K CB 0.387 32.863 32.500 -0.041 0.000 0.919 219 K HN 0.849 nan 8.250 nan 0.000 0.484 220 A N 3.197 126.072 122.820 0.092 0.000 2.511 220 A HA 0.120 4.443 4.320 0.005 0.000 0.242 220 A C 0.159 177.724 177.584 -0.031 0.000 1.069 220 A CA 0.071 52.153 52.037 0.074 0.000 0.763 220 A CB 0.054 19.096 19.000 0.069 0.000 1.001 220 A HN 0.862 nan 8.150 nan 0.000 0.498 221 S N 1.825 117.479 115.700 -0.078 0.000 2.655 221 S HA 0.593 5.066 4.470 0.005 0.000 0.265 221 S C -0.198 174.366 174.600 -0.060 0.000 1.240 221 S CA -0.104 58.027 58.200 -0.115 0.000 0.986 221 S CB 0.689 63.795 63.200 -0.157 0.000 0.985 221 S HN 0.993 nan 8.310 nan 0.000 0.562 222 Q N -1.038 118.731 119.800 -0.052 0.000 2.534 222 Q HA 0.489 4.832 4.340 0.005 0.000 0.290 222 Q C -1.606 174.380 176.000 -0.024 0.000 0.991 222 Q CA -1.137 54.648 55.803 -0.031 0.000 0.783 222 Q CB 0.779 29.503 28.738 -0.023 0.000 1.470 222 Q HN 0.528 nan 8.270 nan 0.000 0.406 223 E N 0.923 121.114 120.200 -0.016 0.000 2.414 223 E HA 0.200 4.553 4.350 0.005 0.000 0.263 223 E C 0.151 176.746 176.600 -0.007 0.000 1.000 223 E CA 0.572 56.966 56.400 -0.009 0.000 0.914 223 E CB 0.921 30.617 29.700 -0.007 0.000 0.948 223 E HN 0.704 nan 8.360 nan 0.000 0.444 224 G N 3.214 112.012 108.800 -0.003 0.000 2.535 224 G HA2 0.365 4.328 3.960 0.005 0.000 0.282 224 G HA3 0.365 4.328 3.960 0.005 0.000 0.282 224 G C -1.874 173.026 174.900 0.001 0.000 1.350 224 G CA -0.792 44.307 45.100 -0.000 0.000 1.039 224 G HN 0.363 nan 8.290 nan 0.000 0.509 225 P HA 0.140 nan 4.420 nan 0.000 0.268 225 P C -0.460 176.842 177.300 0.004 0.000 1.208 225 P CA -0.468 62.633 63.100 0.002 0.000 0.777 225 P CB 0.650 32.352 31.700 0.003 0.000 0.875 226 L N 4.733 125.958 121.223 0.004 0.000 2.367 226 L HA 0.312 4.655 4.340 0.005 0.000 0.275 226 L C -1.746 175.127 176.870 0.005 0.000 1.129 226 L CA -1.091 53.752 54.840 0.005 0.000 0.839 226 L CB -0.501 41.560 42.059 0.004 0.000 1.133 226 L HN 0.380 nan 8.230 nan 0.000 0.453 227 P HA 0.637 nan 4.420 nan 0.000 0.306 227 P C -1.297 176.007 177.300 0.007 0.000 1.309 227 P CA -0.550 62.554 63.100 0.007 0.000 0.759 227 P CB 0.834 32.539 31.700 0.008 0.000 1.314 228 E N -2.175 118.029 120.200 0.007 0.000 2.456 228 E HA 0.784 5.137 4.350 0.005 0.000 0.278 228 E C -0.928 175.677 176.600 0.007 0.000 1.034 228 E CA -0.358 56.047 56.400 0.007 0.000 0.846 228 E CB 1.446 31.150 29.700 0.006 0.000 1.460 228 E HN 0.485 nan 8.360 nan 0.000 0.463 229 I N -0.644 119.930 120.570 0.007 0.000 3.289 229 I HA 0.788 4.961 4.170 0.005 0.000 0.319 229 I C -1.433 174.688 176.117 0.007 0.000 1.340 229 I CA -0.502 60.802 61.300 0.007 0.000 0.903 229 I CB 1.955 nan 38.000 nan 0.000 1.291 229 I HN 0.531 nan 8.210 nan 0.000 0.496 230 E N 1.216 121.420 120.200 0.007 0.000 2.934 230 E HA 0.483 4.836 4.350 0.005 0.000 0.343 230 E C -1.901 174.703 176.600 0.007 0.000 1.148 230 E CA 0.065 56.469 56.400 0.006 0.000 0.803 230 E CB 0.578 30.281 29.700 0.006 0.000 1.541 230 E HN 0.846 nan 8.360 nan 0.000 0.380 231 D N 1.635 122.040 120.400 0.007 0.000 2.992 231 D HA 0.070 4.713 4.640 0.005 0.000 0.372 231 D C -0.021 176.283 176.300 0.008 0.000 1.374 231 D CA -0.445 53.560 54.000 0.008 0.000 0.769 231 D CB 0.243 41.048 40.800 0.008 0.000 1.215 231 D HN 0.322 nan 8.370 nan 0.000 0.473 232 E N 0.000 120.204 120.200 0.007 0.000 2.725 232 E HA 0.000 4.353 4.350 0.005 0.000 0.291 232 E CA 0.000 56.404 56.400 0.007 0.000 0.976 232 E CB 0.000 29.704 29.700 0.007 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440