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 3lf3_1_A DATA FIRST_RESID 4 DATA SEQUENCE NMAIIKEFMR FKVHVEGSVN GHEFEIEGEG KGRPYEGTQT AKLKVTKGGP DATA SEQUENCE LPFAWDILSP QFXXXSRAYV KHPADIPDYW KLSFPEGFKW ERVMNFEDGG DATA SEQUENCE VVTVTQDSSL QDGEFIYKVK LRGTNFPSDG PVMQKKTMGW EASTERMYPE DATA SEQUENCE DGALKGEIKQ RLKLKDGGHY DAEVKTTYKA KKPVQLPGAY NVNIKLDITS DATA SEQUENCE HNEDYTIVEQ YERSEGRHST G 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.599 175.510 0.149 0.000 1.280 4 N CA 0.000 53.124 53.050 0.124 0.000 0.885 4 N CB 0.000 38.579 38.487 0.153 0.000 1.341 5 M N 0.179 119.855 119.600 0.127 0.000 2.460 5 M HA 0.099 4.579 4.480 -0.001 0.000 0.263 5 M C 1.841 178.191 176.300 0.083 0.000 1.071 5 M CA 1.395 56.768 55.300 0.122 0.000 1.096 5 M CB -0.025 32.586 32.600 0.018 0.000 1.408 5 M HN 0.251 nan 8.290 nan 0.000 0.463 6 A N 0.896 123.754 122.820 0.064 0.000 1.968 6 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 6 A C 1.968 179.577 177.584 0.041 0.000 1.169 6 A CA 1.194 53.257 52.037 0.043 0.000 0.638 6 A CB -0.598 18.422 19.000 0.034 0.000 0.812 6 A HN 0.675 nan 8.150 nan 0.000 0.446 7 I N -4.258 116.343 120.570 0.052 0.000 3.526 7 I HA 0.299 4.468 4.170 -0.001 0.000 0.294 7 I C -0.191 175.913 176.117 -0.022 0.000 1.229 7 I CA -0.122 61.186 61.300 0.013 0.000 1.408 7 I CB 0.201 38.217 38.000 0.025 0.000 1.127 7 I HN -0.121 nan 8.210 nan 0.000 0.439 8 I N 4.042 124.649 120.570 0.062 0.000 2.282 8 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 8 I C 0.154 176.393 176.117 0.204 0.000 1.090 8 I CA -0.127 61.216 61.300 0.071 0.000 1.231 8 I CB -0.028 38.047 38.000 0.125 0.000 1.434 8 I HN 0.256 nan 8.210 nan 0.000 0.487 9 K N 4.291 124.755 120.400 0.107 0.000 2.102 9 K HA 0.242 4.561 4.320 -0.001 0.000 0.244 9 K C 0.937 177.713 176.600 0.294 0.000 1.021 9 K CA -0.588 55.802 56.287 0.171 0.000 0.913 9 K CB 1.310 33.865 32.500 0.091 0.000 1.062 9 K HN 0.381 nan 8.250 nan 0.000 0.485 10 E N 0.175 120.546 120.200 0.284 0.000 2.347 10 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 10 E C -0.345 176.473 176.600 0.364 0.000 1.008 10 E CA 0.706 57.318 56.400 0.353 0.000 0.852 10 E CB 0.087 29.924 29.700 0.228 0.000 0.783 10 E HN 0.264 nan 8.360 nan 0.000 0.505 11 F N 1.022 121.067 119.950 0.160 0.000 2.518 11 F HA 0.439 4.965 4.527 -0.001 0.000 0.323 11 F C -1.017 174.862 175.800 0.131 0.000 1.129 11 F CA -0.748 57.347 58.000 0.158 0.000 0.920 11 F CB 0.981 40.049 39.000 0.114 0.000 1.160 11 F HN -0.317 nan 8.300 nan 0.000 0.440 12 M N 6.195 125.468 119.600 -0.546 0.000 2.433 12 M HA 0.481 4.960 4.480 -0.001 0.000 0.290 12 M C -0.860 175.226 176.300 -0.357 0.000 1.173 12 M CA -0.733 54.337 55.300 -0.384 0.000 0.905 12 M CB 3.220 35.715 32.600 -0.175 0.000 1.692 12 M HN 0.574 nan 8.290 nan 0.000 0.462 13 R N 1.294 121.632 120.500 -0.270 0.000 2.674 13 R HA 0.847 5.186 4.340 -0.001 0.000 0.266 13 R C -1.132 175.240 176.300 0.120 0.000 1.016 13 R CA -0.469 55.562 56.100 -0.115 0.000 1.062 13 R CB 1.527 31.748 30.300 -0.132 0.000 1.142 13 R HN 0.607 nan 8.270 nan 0.000 0.517 14 F N -1.852 118.104 119.950 0.009 0.000 2.643 14 F HA 0.626 5.152 4.527 -0.001 0.000 0.314 14 F C -1.341 174.430 175.800 -0.048 0.000 1.096 14 F CA -1.293 56.678 58.000 -0.047 0.000 0.953 14 F CB 1.498 40.429 39.000 -0.115 0.000 1.345 14 F HN 0.165 nan 8.300 nan 0.000 0.468 15 K N 1.726 122.247 120.400 0.203 0.000 2.318 15 K HA 0.773 5.092 4.320 -0.001 0.000 0.249 15 K C -1.831 174.989 176.600 0.367 0.000 0.942 15 K CA -1.313 55.089 56.287 0.192 0.000 0.808 15 K CB 2.932 35.496 32.500 0.107 0.000 1.189 15 K HN 0.650 nan 8.250 nan 0.000 0.428 16 V N 2.460 122.628 119.914 0.422 0.000 2.760 16 V HA 0.362 4.481 4.120 -0.001 0.000 0.309 16 V C -1.575 174.774 176.094 0.426 0.000 1.077 16 V CA -0.442 62.164 62.300 0.511 0.000 0.910 16 V CB 1.808 34.072 31.823 0.735 0.000 1.008 16 V HN 0.870 nan 8.190 nan 0.000 0.424 17 H N 5.256 124.493 119.070 0.280 0.000 2.589 17 H HA 0.733 5.288 4.556 -0.001 0.000 0.351 17 H C -1.926 173.518 175.328 0.193 0.000 1.074 17 H CA -0.431 55.746 56.048 0.216 0.000 1.203 17 H CB 2.140 31.984 29.762 0.136 0.000 1.558 17 H HN 0.522 nan 8.280 nan 0.000 0.522 18 V N 5.195 124.866 119.914 -0.404 0.000 2.540 18 V HA 0.301 4.420 4.120 -0.001 0.000 0.302 18 V C -0.365 175.417 176.094 -0.519 0.000 1.035 18 V CA -0.786 61.346 62.300 -0.280 0.000 0.873 18 V CB 1.921 33.767 31.823 0.039 0.000 0.992 18 V HN 0.759 nan 8.190 nan 0.000 0.428 19 E N 2.195 122.172 120.200 -0.372 0.000 2.210 19 E HA 0.769 5.118 4.350 -0.001 0.000 0.266 19 E C -0.071 176.243 176.600 -0.477 0.000 0.883 19 E CA -0.490 55.689 56.400 -0.369 0.000 0.761 19 E CB 2.602 32.228 29.700 -0.122 0.000 1.156 19 E HN 0.931 nan 8.360 nan 0.000 0.412 20 G N 0.706 108.996 108.800 -0.851 0.000 2.600 20 G HA2 0.564 4.523 3.960 -0.001 0.000 0.293 20 G HA3 0.564 4.523 3.960 -0.001 0.000 0.293 20 G C -1.322 173.215 174.900 -0.606 0.000 1.408 20 G CA -0.592 44.063 45.100 -0.741 0.000 0.782 20 G HN 0.469 nan 8.290 nan 0.000 0.482 21 S N -1.670 113.965 115.700 -0.108 0.000 2.541 21 S HA 0.761 5.231 4.470 -0.001 0.000 0.271 21 S C -1.473 173.227 174.600 0.167 0.000 1.133 21 S CA -0.726 57.553 58.200 0.131 0.000 0.876 21 S CB 2.017 65.243 63.200 0.043 0.000 1.105 21 S HN 1.188 nan 8.310 nan 0.000 0.470 22 V N 2.814 122.806 119.914 0.130 0.000 2.525 22 V HA 0.500 4.619 4.120 -0.001 0.000 0.299 22 V C -0.364 175.728 176.094 -0.004 0.000 1.034 22 V CA -0.818 61.394 62.300 -0.148 0.000 0.863 22 V CB 0.970 32.199 31.823 -0.990 0.000 0.999 22 V HN 1.060 nan 8.190 nan 0.000 0.423 23 N N 3.876 122.617 118.700 0.069 0.000 2.721 23 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 23 N C 1.195 176.773 175.510 0.113 0.000 1.072 23 N CA 1.946 55.056 53.050 0.100 0.000 0.710 23 N CB -1.024 37.527 38.487 0.107 0.000 0.993 23 N HN 1.537 nan 8.380 nan 0.000 0.547 24 G N -1.605 107.259 108.800 0.107 0.000 2.199 24 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.254 24 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.254 24 G C -0.167 174.818 174.900 0.142 0.000 0.982 24 G CA 0.475 45.635 45.100 0.101 0.000 0.632 24 G HN 0.776 nan 8.290 nan 0.000 0.529 25 H N 2.008 121.160 119.070 0.137 0.000 2.864 25 H HA 0.403 4.959 4.556 -0.001 0.000 0.281 25 H C -0.106 175.399 175.328 0.296 0.000 1.093 25 H CA -0.066 56.108 56.048 0.210 0.000 1.453 25 H CB 0.557 30.487 29.762 0.280 0.000 1.462 25 H HN 0.334 nan 8.280 nan 0.000 0.480 26 E N 5.293 125.449 120.200 -0.073 0.000 2.343 26 E HA 0.179 4.528 4.350 -0.001 0.000 0.269 26 E C -0.292 176.422 176.600 0.190 0.000 1.047 26 E CA -0.259 56.154 56.400 0.021 0.000 0.874 26 E CB 1.269 30.928 29.700 -0.069 0.000 1.033 26 E HN 0.529 nan 8.360 nan 0.000 0.409 27 F N -1.609 118.400 119.950 0.099 0.000 2.773 27 F HA 0.570 5.097 4.527 -0.001 0.000 0.314 27 F C -0.920 174.942 175.800 0.104 0.000 1.160 27 F CA -1.006 57.080 58.000 0.144 0.000 0.920 27 F CB 1.377 40.540 39.000 0.272 0.000 1.323 27 F HN 0.187 nan 8.300 nan 0.000 0.457 28 E N 1.421 121.760 120.200 0.230 0.000 2.340 28 E HA 0.705 5.054 4.350 -0.001 0.000 0.273 28 E C -1.577 175.209 176.600 0.310 0.000 0.891 28 E CA -0.902 55.565 56.400 0.111 0.000 0.757 28 E CB 3.458 33.216 29.700 0.096 0.000 1.231 28 E HN 0.615 nan 8.360 nan 0.000 0.439 29 I N 1.497 122.206 120.570 0.232 0.000 2.647 29 I HA 0.291 4.461 4.170 -0.001 0.000 0.295 29 I C -0.645 175.612 176.117 0.234 0.000 1.078 29 I CA -0.524 60.969 61.300 0.323 0.000 1.048 29 I CB 2.139 40.457 38.000 0.530 0.000 1.239 29 I HN 0.359 nan 8.210 nan 0.000 0.421 30 E N 3.254 123.604 120.200 0.249 0.000 2.222 30 E HA 0.745 5.094 4.350 -0.001 0.000 0.267 30 E C -0.548 176.166 176.600 0.190 0.000 0.884 30 E CA -0.729 55.818 56.400 0.245 0.000 0.764 30 E CB 2.770 32.602 29.700 0.220 0.000 1.169 30 E HN 0.779 nan 8.360 nan 0.000 0.413 31 G N 1.699 110.612 108.800 0.189 0.000 2.687 31 G HA2 0.575 4.534 3.960 -0.001 0.000 0.291 31 G HA3 0.575 4.534 3.960 -0.001 0.000 0.291 31 G C -1.330 173.606 174.900 0.059 0.000 1.420 31 G CA -0.577 44.583 45.100 0.100 0.000 0.796 31 G HN 0.363 nan 8.290 nan 0.000 0.485 32 E N -1.750 118.399 120.200 -0.085 0.000 2.408 32 E HA 0.751 5.100 4.350 -0.001 0.000 0.275 32 E C 0.043 176.281 176.600 -0.604 0.000 0.935 32 E CA -0.327 55.901 56.400 -0.287 0.000 0.775 32 E CB 2.379 31.972 29.700 -0.178 0.000 1.277 32 E HN 0.952 nan 8.360 nan 0.000 0.455 33 G N 0.139 108.230 108.800 -1.182 0.000 2.663 33 G HA2 0.735 4.695 3.960 -0.001 0.000 0.299 33 G HA3 0.735 4.695 3.960 -0.001 0.000 0.299 33 G C -1.584 172.871 174.900 -0.741 0.000 1.372 33 G CA -0.859 43.564 45.100 -1.128 0.000 0.781 33 G HN 0.543 nan 8.290 nan 0.000 0.491 34 K N -1.683 118.516 120.400 -0.335 0.000 2.579 34 K HA 0.824 5.144 4.320 -0.001 0.000 0.284 34 K C -0.473 176.091 176.600 -0.059 0.000 0.990 34 K CA -0.522 55.672 56.287 -0.154 0.000 0.880 34 K CB 1.839 34.323 32.500 -0.027 0.000 1.488 34 K HN 1.877 nan 8.250 nan 0.000 0.425 35 G N 0.566 109.372 108.800 0.010 0.000 2.340 35 G HA2 0.406 4.366 3.960 -0.001 0.000 0.299 35 G HA3 0.406 4.366 3.960 -0.001 0.000 0.299 35 G C -1.946 173.187 174.900 0.389 0.000 1.291 35 G CA -1.159 44.054 45.100 0.188 0.000 0.841 35 G HN 0.401 nan 8.290 nan 0.000 0.500 36 R N 0.919 121.673 120.500 0.423 0.000 2.312 36 R HA 0.448 4.787 4.340 -0.001 0.000 0.310 36 R C -2.050 174.443 176.300 0.322 0.000 1.064 36 R CA -1.629 54.694 56.100 0.370 0.000 0.983 36 R CB 2.095 32.589 30.300 0.324 0.000 1.139 36 R HN 0.206 nan 8.270 nan 0.000 0.536 37 P HA -0.173 nan 4.420 nan 0.000 0.218 37 P C 0.244 177.431 177.300 -0.188 0.000 1.148 37 P CA 1.306 64.306 63.100 -0.166 0.000 0.822 37 P CB 0.131 31.523 31.700 -0.513 0.000 0.784 38 Y N -0.695 119.679 120.300 0.122 0.000 2.519 38 Y HA 0.031 4.581 4.550 -0.001 0.000 0.287 38 Y C 1.982 177.954 175.900 0.119 0.000 1.128 38 Y CA 0.677 58.848 58.100 0.118 0.000 1.282 38 Y CB -0.565 37.956 38.460 0.102 0.000 1.027 38 Y HN 0.061 nan 8.280 nan 0.000 0.551 39 E N -0.815 119.533 120.200 0.246 0.000 2.447 39 E HA 0.143 4.492 4.350 -0.001 0.000 0.195 39 E C 1.555 178.238 176.600 0.139 0.000 1.028 39 E CA 0.484 56.998 56.400 0.189 0.000 0.876 39 E CB 0.199 30.017 29.700 0.197 0.000 0.885 39 E HN 0.441 nan 8.360 nan 0.000 0.500 40 G N 2.255 111.131 108.800 0.126 0.000 2.143 40 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 40 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 40 G C 0.348 175.270 174.900 0.037 0.000 0.991 40 G CA 0.664 45.806 45.100 0.070 0.000 0.689 40 G HN 0.347 nan 8.290 nan 0.000 0.522 41 T N -2.362 112.241 114.554 0.082 0.000 2.885 41 T HA 0.797 5.146 4.350 -0.001 0.000 0.285 41 T C -0.586 174.089 174.700 -0.042 0.000 1.019 41 T CA 0.221 62.306 62.100 -0.025 0.000 1.010 41 T CB 2.486 71.425 68.868 0.118 0.000 1.022 41 T HN 1.372 nan 8.240 nan 0.000 0.466 42 Q N -0.008 119.655 119.800 -0.228 0.000 2.578 42 Q HA 0.644 4.983 4.340 -0.001 0.000 0.284 42 Q C -1.480 174.454 176.000 -0.111 0.000 0.960 42 Q CA -1.226 54.457 55.803 -0.200 0.000 0.809 42 Q CB 1.470 29.919 28.738 -0.482 0.000 1.462 42 Q HN 0.841 nan 8.270 nan 0.000 0.392 43 T N -1.700 112.864 114.554 0.016 0.000 2.916 43 T HA 0.957 5.306 4.350 -0.001 0.000 0.292 43 T C -0.722 174.005 174.700 0.044 0.000 1.055 43 T CA -0.352 61.801 62.100 0.088 0.000 1.009 43 T CB 1.931 70.885 68.868 0.143 0.000 1.118 43 T HN 1.031 nan 8.240 nan 0.000 0.497 44 A N 1.177 124.035 122.820 0.064 0.000 2.549 44 A HA 0.804 5.123 4.320 -0.001 0.000 0.297 44 A C -1.007 176.567 177.584 -0.017 0.000 1.061 44 A CA -1.023 51.020 52.037 0.009 0.000 0.690 44 A CB 1.798 20.917 19.000 0.197 0.000 1.287 44 A HN 0.987 nan 8.150 nan 0.000 0.402 45 K N 2.170 122.527 120.400 -0.072 0.000 2.413 45 K HA 0.619 4.938 4.320 -0.001 0.000 0.257 45 K C -1.525 175.035 176.600 -0.066 0.000 0.946 45 K CA -0.594 55.654 56.287 -0.065 0.000 0.823 45 K CB 0.830 33.293 32.500 -0.062 0.000 1.109 45 K HN 0.525 nan 8.250 nan 0.000 0.427 46 L N 3.644 124.821 121.223 -0.076 0.000 2.346 46 L HA 0.543 4.883 4.340 -0.001 0.000 0.274 46 L C -0.434 176.442 176.870 0.009 0.000 1.007 46 L CA -0.690 54.129 54.840 -0.035 0.000 0.818 46 L CB 1.445 43.480 42.059 -0.039 0.000 1.284 46 L HN 0.680 nan 8.230 nan 0.000 0.424 47 K N 1.790 122.244 120.400 0.090 0.000 2.397 47 K HA 0.525 4.845 4.320 -0.001 0.000 0.253 47 K C -0.993 175.721 176.600 0.189 0.000 0.932 47 K CA -0.821 55.523 56.287 0.096 0.000 0.795 47 K CB 2.904 35.446 32.500 0.069 0.000 1.159 47 K HN 0.199 nan 8.250 nan 0.000 0.424 48 V N 2.949 122.981 119.914 0.197 0.000 2.470 48 V HA -0.009 4.111 4.120 -0.001 0.000 0.276 48 V C 1.328 177.535 176.094 0.188 0.000 1.040 48 V CA 0.408 62.856 62.300 0.247 0.000 1.008 48 V CB 0.641 32.602 31.823 0.229 0.000 0.990 48 V HN 1.021 nan 8.190 nan 0.000 0.477 49 T N 1.308 115.986 114.554 0.206 0.000 3.001 49 T HA 0.323 4.672 4.350 -0.001 0.000 0.251 49 T C 0.380 175.173 174.700 0.156 0.000 1.040 49 T CA -0.092 62.106 62.100 0.163 0.000 0.985 49 T CB 0.282 69.250 68.868 0.167 0.000 1.011 49 T HN 0.542 nan 8.240 nan 0.000 0.509 50 K N 0.027 120.540 120.400 0.190 0.000 2.523 50 K HA 0.540 4.859 4.320 -0.001 0.000 0.257 50 K C 0.198 176.936 176.600 0.229 0.000 0.932 50 K CA -0.589 55.798 56.287 0.167 0.000 0.812 50 K CB 2.017 34.596 32.500 0.132 0.000 1.326 50 K HN 0.096 nan 8.250 nan 0.000 0.433 51 G N 0.831 109.747 108.800 0.192 0.000 2.143 51 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.249 51 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.249 51 G C 0.310 175.412 174.900 0.337 0.000 0.981 51 G CA -0.053 45.204 45.100 0.262 0.000 0.665 51 G HN 0.838 nan 8.290 nan 0.000 0.528 52 G N 0.176 109.101 108.800 0.208 0.000 2.476 52 G HA2 0.709 4.669 3.960 -0.001 0.000 0.286 52 G HA3 0.709 4.669 3.960 -0.001 0.000 0.286 52 G C -1.221 173.738 174.900 0.099 0.000 1.177 52 G CA -0.450 44.731 45.100 0.134 0.000 0.870 52 G HN 0.323 nan 8.290 nan 0.000 0.528 53 P HA 0.268 nan 4.420 nan 0.000 0.278 53 P C -0.220 177.015 177.300 -0.108 0.000 1.238 53 P CA -0.448 62.645 63.100 -0.012 0.000 0.794 53 P CB 1.247 32.932 31.700 -0.024 0.000 0.955 54 L N 4.130 125.208 121.223 -0.241 0.000 2.416 54 L HA 0.169 4.509 4.340 -0.001 0.000 0.272 54 L C -1.358 175.128 176.870 -0.640 0.000 1.161 54 L CA -1.427 53.048 54.840 -0.609 0.000 0.845 54 L CB 0.436 41.878 42.059 -1.029 0.000 1.119 54 L HN 0.297 nan 8.230 nan 0.000 0.464 55 P HA 0.130 nan 4.420 nan 0.000 0.236 55 P C -0.978 176.198 177.300 -0.207 0.000 1.749 55 P CA 0.075 62.967 63.100 -0.348 0.000 0.994 55 P CB -0.327 31.211 31.700 -0.269 0.000 1.599 56 F N -3.127 116.652 119.950 -0.286 0.000 2.741 56 F HA 0.745 5.271 4.527 -0.002 0.000 0.313 56 F C -1.134 174.472 175.800 -0.325 0.000 1.153 56 F CA -2.270 55.540 58.000 -0.317 0.000 0.931 56 F CB 0.336 39.118 39.000 -0.364 0.000 1.335 56 F HN -0.158 nan 8.300 nan 0.000 0.460 57 A N 2.646 125.407 122.820 -0.097 0.000 2.524 57 A HA 0.072 4.391 4.320 -0.001 0.000 0.250 57 A C 0.792 178.318 177.584 -0.097 0.000 1.078 57 A CA -0.098 51.817 52.037 -0.203 0.000 0.761 57 A CB -0.339 18.528 19.000 -0.223 0.000 1.012 57 A HN 1.069 nan 8.150 nan 0.000 0.500 58 W N 2.703 123.763 121.300 -0.400 0.000 2.325 58 W HA -0.194 4.465 4.660 -0.002 0.000 0.299 58 W C 0.360 176.892 176.519 0.022 0.000 1.215 58 W CA 2.153 59.379 57.345 -0.197 0.000 1.244 58 W CB -0.063 29.238 29.460 -0.264 0.000 1.140 58 W HN 0.837 nan 8.180 nan 0.000 0.523 59 D N 0.982 121.418 120.400 0.059 0.000 2.221 59 D HA -0.213 4.426 4.640 -0.001 0.000 0.204 59 D C 1.964 178.426 176.300 0.269 0.000 0.982 59 D CA 1.960 56.038 54.000 0.130 0.000 0.857 59 D CB -0.577 40.129 40.800 -0.156 0.000 0.934 59 D HN 0.507 nan 8.370 nan 0.000 0.475 60 I N -2.440 118.197 120.570 0.111 0.000 2.830 60 I HA -0.082 4.088 4.170 -0.001 0.000 0.263 60 I C 1.849 178.040 176.117 0.123 0.000 1.230 60 I CA 0.700 62.139 61.300 0.230 0.000 1.480 60 I CB -0.207 37.779 38.000 -0.023 0.000 1.095 60 I HN -0.110 nan 8.210 nan 0.000 0.455 61 L N 1.153 122.316 121.223 -0.099 0.000 2.249 61 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 61 L C 2.917 179.643 176.870 -0.240 0.000 1.090 61 L CA 0.996 55.664 54.840 -0.286 0.000 0.802 61 L CB -0.591 41.124 42.059 -0.575 0.000 0.947 61 L HN 0.386 nan 8.230 nan 0.000 0.453 62 S N 0.535 116.221 115.700 -0.023 0.000 2.383 62 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 62 S C -0.679 174.063 174.600 0.237 0.000 1.030 62 S CA 0.883 59.286 58.200 0.339 0.000 1.002 62 S CB -1.772 61.739 63.200 0.518 0.000 0.829 62 S HN 0.247 nan 8.310 nan 0.000 0.467 63 P HA 0.097 nan 4.420 nan 0.000 0.242 63 P C 0.927 178.172 177.300 -0.092 0.000 1.197 63 P CA 0.609 63.637 63.100 -0.120 0.000 0.765 63 P CB -0.058 31.443 31.700 -0.333 0.000 0.936 64 Q N -1.517 118.210 119.800 -0.121 0.000 2.424 64 Q HA 0.132 4.472 4.340 -0.001 0.000 0.204 64 Q C 0.695 176.643 176.000 -0.088 0.000 0.933 64 Q CA 0.391 56.156 55.803 -0.063 0.000 0.929 64 Q CB -0.400 28.206 28.738 -0.219 0.000 1.037 64 Q HN 0.338 nan 8.270 nan 0.000 0.511 70 R N 1.351 121.680 120.500 -0.285 0.000 2.310 70 R HA 0.293 4.633 4.340 -0.001 0.000 0.202 70 R C 1.917 177.933 176.300 -0.474 0.000 0.933 70 R CA 0.823 56.499 56.100 -0.707 0.000 1.054 70 R CB -0.736 28.650 30.300 -1.524 0.000 0.985 70 R HN 0.599 nan 8.270 nan 0.000 0.489 71 A N 0.048 122.781 122.820 -0.145 0.000 2.168 71 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 71 A C 0.329 177.675 177.584 -0.397 0.000 1.152 71 A CA 0.697 52.548 52.037 -0.311 0.000 0.716 71 A CB -0.237 18.108 19.000 -1.092 0.000 0.794 71 A HN 0.232 nan 8.150 nan 0.000 0.465 72 Y N -0.434 119.740 120.300 -0.209 0.000 2.764 72 Y HA 0.414 4.963 4.550 -0.001 0.000 0.350 72 Y C -0.253 175.557 175.900 -0.150 0.000 0.982 72 Y CA -0.622 57.395 58.100 -0.139 0.000 1.431 72 Y CB 0.372 38.779 38.460 -0.088 0.000 1.326 72 Y HN -0.049 nan 8.280 nan 0.000 0.550 73 V N 1.310 121.208 119.914 -0.027 0.000 2.370 73 V HA 0.218 4.338 4.120 -0.001 0.000 0.283 73 V C 0.133 176.259 176.094 0.052 0.000 1.023 73 V CA -1.498 60.777 62.300 -0.042 0.000 0.857 73 V CB 1.585 33.362 31.823 -0.077 0.000 0.985 73 V HN 0.278 nan 8.190 nan 0.000 0.443 74 K N 3.684 124.080 120.400 -0.008 0.000 2.401 74 K HA 0.250 4.570 4.320 -0.001 0.000 0.278 74 K C -0.841 175.717 176.600 -0.070 0.000 1.018 74 K CA 0.024 56.339 56.287 0.046 0.000 0.981 74 K CB 0.260 32.789 32.500 0.048 0.000 0.933 74 K HN 0.799 nan 8.250 nan 0.000 0.477 75 H N 2.970 122.088 119.070 0.081 0.000 2.637 75 H HA 0.337 4.892 4.556 -0.001 0.000 0.363 75 H C -2.237 173.110 175.328 0.031 0.000 1.131 75 H CA -1.672 54.397 56.048 0.035 0.000 1.183 75 H CB 1.471 31.233 29.762 -0.001 0.000 1.637 75 H HN 0.607 nan 8.280 nan 0.000 0.531 76 P HA 0.043 nan 4.420 nan 0.000 0.268 76 P C 0.271 177.629 177.300 0.096 0.000 1.208 76 P CA -0.091 63.065 63.100 0.094 0.000 0.777 76 P CB 0.707 32.457 31.700 0.083 0.000 0.875 77 A N 2.216 125.094 122.820 0.097 0.000 2.019 77 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 77 A C 1.321 178.936 177.584 0.052 0.000 1.164 77 A CA 1.818 53.899 52.037 0.073 0.000 0.644 77 A CB -0.951 18.086 19.000 0.062 0.000 0.805 77 A HN 0.676 nan 8.150 nan 0.000 0.449 78 D N -0.916 119.531 120.400 0.078 0.000 2.342 78 D HA 0.169 4.808 4.640 -0.001 0.000 0.221 78 D C 0.125 176.434 176.300 0.016 0.000 1.101 78 D CA -0.106 53.936 54.000 0.070 0.000 0.837 78 D CB -0.335 40.536 40.800 0.118 0.000 0.938 78 D HN 0.431 nan 8.370 nan 0.000 0.508 79 I N 1.546 122.065 120.570 -0.086 0.000 2.355 79 I HA 0.270 4.440 4.170 -0.001 0.000 0.288 79 I C -2.381 173.586 176.117 -0.249 0.000 0.999 79 I CA -2.404 58.744 61.300 -0.254 0.000 1.163 79 I CB 1.775 39.477 38.000 -0.495 0.000 1.316 79 I HN -0.338 nan 8.210 nan 0.000 0.454 80 P HA -0.001 nan 4.420 nan 0.000 0.268 80 P C -0.707 176.336 177.300 -0.429 0.000 1.205 80 P CA -0.102 62.856 63.100 -0.237 0.000 0.771 80 P CB 0.632 32.235 31.700 -0.161 0.000 0.858 81 D N 2.170 122.307 120.400 -0.438 0.000 2.479 81 D HA 0.009 4.648 4.640 -0.001 0.000 0.218 81 D C 0.702 176.795 176.300 -0.345 0.000 1.131 81 D CA -0.504 53.105 54.000 -0.652 0.000 0.916 81 D CB -0.076 40.466 40.800 -0.431 0.000 1.022 81 D HN 0.294 nan 8.370 nan 0.000 0.515 82 Y N 4.443 124.364 120.300 -0.632 0.000 2.165 82 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 82 Y C 1.575 177.146 175.900 -0.548 0.000 1.155 82 Y CA 1.659 59.376 58.100 -0.638 0.000 1.164 82 Y CB 0.010 37.909 38.460 -0.935 0.000 0.978 82 Y HN 0.477 nan 8.280 nan 0.000 0.513 83 W N 0.512 121.629 121.300 -0.305 0.000 2.379 83 W HA -0.152 4.508 4.660 -0.001 0.000 0.307 83 W C 2.243 178.711 176.519 -0.085 0.000 1.200 83 W CA 1.522 58.588 57.345 -0.466 0.000 1.297 83 W CB -0.848 28.275 29.460 -0.561 0.000 1.140 83 W HN 0.111 nan 8.180 nan 0.000 0.507 84 K N 0.395 120.922 120.400 0.212 0.000 2.057 84 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 84 K C 2.017 178.760 176.600 0.239 0.000 1.049 84 K CA 1.157 57.621 56.287 0.295 0.000 0.931 84 K CB -0.687 31.884 32.500 0.118 0.000 0.714 84 K HN 0.138 nan 8.250 nan 0.000 0.440 85 L N 1.321 122.554 121.223 0.017 0.000 2.265 85 L HA -0.143 4.197 4.340 -0.001 0.000 0.215 85 L C 2.443 179.256 176.870 -0.094 0.000 1.117 85 L CA 0.992 55.811 54.840 -0.036 0.000 0.782 85 L CB -0.523 41.468 42.059 -0.113 0.000 0.914 85 L HN 0.254 nan 8.230 nan 0.000 0.441 86 S N -0.691 114.879 115.700 -0.216 0.000 2.481 86 S HA -0.038 4.431 4.470 -0.001 0.000 0.231 86 S C 0.689 175.113 174.600 -0.292 0.000 0.996 86 S CA -0.065 57.942 58.200 -0.322 0.000 0.942 86 S CB -0.514 62.433 63.200 -0.421 0.000 0.768 86 S HN 0.141 nan 8.310 nan 0.000 0.520 87 F N 2.647 122.655 119.950 0.097 0.000 2.406 87 F HA 0.341 4.867 4.527 -0.001 0.000 0.327 87 F C -0.963 174.876 175.800 0.065 0.000 1.153 87 F CA -2.181 55.889 58.000 0.117 0.000 1.218 87 F CB 0.443 39.554 39.000 0.185 0.000 1.215 87 F HN -0.056 nan 8.300 nan 0.000 0.570 88 P HA -0.104 nan 4.420 nan 0.000 0.223 88 P C 0.702 178.158 177.300 0.261 0.000 1.151 88 P CA 1.261 64.542 63.100 0.303 0.000 0.787 88 P CB 0.203 31.998 31.700 0.157 0.000 0.788 89 E N -0.028 120.221 120.200 0.080 0.000 2.072 89 E HA 0.151 4.500 4.350 -0.001 0.000 0.191 89 E C 1.439 177.988 176.600 -0.085 0.000 0.985 89 E CA 1.298 57.704 56.400 0.010 0.000 0.801 89 E CB -0.714 28.969 29.700 -0.027 0.000 0.750 89 E HN 0.295 nan 8.360 nan 0.000 0.452 90 G N -0.540 108.032 108.800 -0.380 0.000 2.512 90 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.210 90 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.210 90 G C -0.710 174.021 174.900 -0.281 0.000 1.295 90 G CA -0.504 44.177 45.100 -0.699 0.000 0.934 90 G HN 0.380 nan 8.290 nan 0.000 0.554 91 F N -1.738 118.096 119.950 -0.193 0.000 2.686 91 F HA 0.911 5.437 4.527 -0.001 0.000 0.311 91 F C -0.597 175.255 175.800 0.087 0.000 1.128 91 F CA -1.377 56.603 58.000 -0.033 0.000 0.946 91 F CB 1.275 40.298 39.000 0.038 0.000 1.336 91 F HN 0.664 nan 8.300 nan 0.000 0.457 92 K N 1.248 121.848 120.400 0.333 0.000 2.400 92 K HA 0.581 4.900 4.320 -0.001 0.000 0.246 92 K C -1.687 175.198 176.600 0.475 0.000 0.995 92 K CA -0.814 55.595 56.287 0.203 0.000 0.840 92 K CB 2.830 35.366 32.500 0.060 0.000 1.293 92 K HN 0.849 nan 8.250 nan 0.000 0.445 93 W N 0.545 121.943 121.300 0.163 0.000 3.118 93 W HA 0.455 5.115 4.660 -0.001 0.000 0.328 93 W C -1.440 175.037 176.519 -0.069 0.000 1.239 93 W CA -0.766 56.598 57.345 0.033 0.000 1.176 93 W CB 0.905 30.366 29.460 0.002 0.000 1.433 93 W HN 0.691 nan 8.180 nan 0.000 0.562 94 E N 1.884 122.209 120.200 0.210 0.000 2.272 94 E HA 0.710 5.059 4.350 -0.001 0.000 0.269 94 E C -1.453 175.213 176.600 0.110 0.000 0.877 94 E CA -1.098 55.366 56.400 0.106 0.000 0.755 94 E CB 3.427 33.134 29.700 0.011 0.000 1.192 94 E HN 0.515 nan 8.360 nan 0.000 0.422 95 R N 2.035 122.620 120.500 0.141 0.000 2.686 95 R HA 0.611 4.951 4.340 -0.001 0.000 0.283 95 R C -1.935 174.380 176.300 0.025 0.000 0.978 95 R CA -0.903 55.237 56.100 0.067 0.000 0.897 95 R CB 2.460 32.863 30.300 0.172 0.000 1.192 95 R HN 0.463 nan 8.270 nan 0.000 0.457 96 V N 5.557 125.455 119.914 -0.026 0.000 2.588 96 V HA 0.554 4.674 4.120 -0.001 0.000 0.304 96 V C -1.110 174.947 176.094 -0.061 0.000 1.042 96 V CA -0.779 61.507 62.300 -0.024 0.000 0.877 96 V CB 1.867 33.671 31.823 -0.031 0.000 0.996 96 V HN 0.931 nan 8.190 nan 0.000 0.425 97 M N 6.605 126.180 119.600 -0.043 0.000 2.134 97 M HA 0.565 5.044 4.480 -0.001 0.000 0.310 97 M C -1.174 175.040 176.300 -0.144 0.000 0.966 97 M CA -0.360 54.852 55.300 -0.146 0.000 0.922 97 M CB 1.086 33.615 32.600 -0.118 0.000 1.537 97 M HN 0.640 nan 8.290 nan 0.000 0.424 98 N N 4.823 123.388 118.700 -0.225 0.000 2.457 98 N HA 0.350 5.090 4.740 -0.001 0.000 0.250 98 N C -1.541 173.819 175.510 -0.251 0.000 0.982 98 N CA 0.045 53.008 53.050 -0.145 0.000 0.941 98 N CB 0.721 39.145 38.487 -0.104 0.000 1.120 98 N HN 0.485 nan 8.380 nan 0.000 0.505 99 F N 0.752 120.645 119.950 -0.094 0.000 2.371 99 F HA 0.135 4.662 4.527 -0.000 0.000 0.329 99 F C 2.123 177.847 175.800 -0.128 0.000 1.107 99 F CA -0.620 57.283 58.000 -0.163 0.000 1.137 99 F CB 1.020 39.965 39.000 -0.093 0.000 1.214 99 F HN 0.478 nan 8.300 nan 0.000 0.536 100 E N -0.194 120.012 120.200 0.011 0.000 2.268 100 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 100 E C 0.490 177.168 176.600 0.129 0.000 0.995 100 E CA 1.397 57.828 56.400 0.051 0.000 0.836 100 E CB -0.392 29.336 29.700 0.047 0.000 0.763 100 E HN 0.677 nan 8.360 nan 0.000 0.491 101 D N -0.350 120.192 120.400 0.236 0.000 2.342 101 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 101 D C 1.248 177.606 176.300 0.098 0.000 1.101 101 D CA 0.345 54.461 54.000 0.193 0.000 0.837 101 D CB 0.521 41.482 40.800 0.268 0.000 0.938 101 D HN 0.333 nan 8.370 nan 0.000 0.508 102 G N -0.692 108.142 108.800 0.057 0.000 2.194 102 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.236 102 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.236 102 G C 0.699 175.507 174.900 -0.152 0.000 0.987 102 G CA -0.122 44.962 45.100 -0.028 0.000 0.635 102 G HN 0.769 nan 8.290 nan 0.000 0.520 103 G N -0.619 108.020 108.800 -0.269 0.000 2.491 103 G HA2 0.560 4.519 3.960 -0.001 0.000 0.238 103 G HA3 0.560 4.519 3.960 -0.001 0.000 0.238 103 G C -0.259 174.375 174.900 -0.443 0.000 1.277 103 G CA 0.601 45.119 45.100 -0.971 0.000 0.851 103 G HN 1.109 nan 8.290 nan 0.000 0.573 104 V N 1.754 121.374 119.914 -0.491 0.000 2.638 104 V HA 0.455 4.574 4.120 -0.001 0.000 0.306 104 V C -0.408 175.744 176.094 0.096 0.000 1.052 104 V CA -0.657 61.610 62.300 -0.055 0.000 0.885 104 V CB 2.086 33.866 31.823 -0.072 0.000 0.999 104 V HN 0.582 nan 8.190 nan 0.000 0.424 105 V N 3.567 123.631 119.914 0.250 0.000 2.487 105 V HA 0.668 4.787 4.120 -0.001 0.000 0.298 105 V C 0.101 176.269 176.094 0.124 0.000 1.028 105 V CA -0.408 62.035 62.300 0.237 0.000 0.860 105 V CB 2.267 34.311 31.823 0.369 0.000 0.991 105 V HN 1.034 nan 8.190 nan 0.000 0.427 106 T N 2.035 116.635 114.554 0.076 0.000 2.856 106 T HA 0.879 5.228 4.350 -0.001 0.000 0.283 106 T C -0.817 173.900 174.700 0.027 0.000 1.008 106 T CA -0.718 61.406 62.100 0.040 0.000 0.997 106 T CB 1.859 70.735 68.868 0.013 0.000 0.992 106 T HN 0.374 nan 8.240 nan 0.000 0.454 107 V N 2.212 122.141 119.914 0.024 0.000 2.841 107 V HA 0.801 4.920 4.120 -0.001 0.000 0.310 107 V C 0.086 176.117 176.094 -0.105 0.000 1.090 107 V CA -0.929 61.355 62.300 -0.027 0.000 0.930 107 V CB 2.115 33.980 31.823 0.069 0.000 1.014 107 V HN 1.306 nan 8.190 nan 0.000 0.425 108 T N 0.652 115.070 114.554 -0.227 0.000 2.893 108 T HA 0.795 5.144 4.350 -0.001 0.000 0.291 108 T C -1.027 173.347 174.700 -0.542 0.000 1.028 108 T CA -0.697 61.215 62.100 -0.314 0.000 0.995 108 T CB 2.493 71.252 68.868 -0.182 0.000 1.051 108 T HN 0.663 nan 8.240 nan 0.000 0.470 109 Q N 1.124 120.482 119.800 -0.736 0.000 2.340 109 Q HA 0.319 4.659 4.340 -0.001 0.000 0.276 109 Q C -2.192 173.478 176.000 -0.551 0.000 1.048 109 Q CA -0.467 54.810 55.803 -0.877 0.000 0.832 109 Q CB 2.850 30.430 28.738 -1.929 0.000 1.373 109 Q HN 0.957 nan 8.270 nan 0.000 0.409 110 D N 1.217 121.413 120.400 -0.340 0.000 2.505 110 D HA 0.463 5.102 4.640 -0.001 0.000 0.249 110 D C -1.334 174.869 176.300 -0.162 0.000 1.082 110 D CA -0.146 53.727 54.000 -0.211 0.000 0.839 110 D CB 1.712 42.446 40.800 -0.110 0.000 1.317 110 D HN 0.371 nan 8.370 nan 0.000 0.497 111 S N 1.419 116.950 115.700 -0.282 0.000 2.519 111 S HA 0.574 5.044 4.470 -0.001 0.000 0.309 111 S C -0.408 174.164 174.600 -0.047 0.000 1.100 111 S CA -0.683 57.414 58.200 -0.172 0.000 1.059 111 S CB 1.528 64.264 63.200 -0.774 0.000 1.008 111 S HN 0.564 nan 8.310 nan 0.000 0.478 112 S N 2.211 118.043 115.700 0.220 0.000 2.697 112 S HA 0.849 5.318 4.470 -0.001 0.000 0.289 112 S C -1.439 173.423 174.600 0.436 0.000 1.149 112 S CA -0.907 57.475 58.200 0.305 0.000 0.850 112 S CB 1.309 64.596 63.200 0.145 0.000 1.151 112 S HN 0.490 nan 8.310 nan 0.000 0.491 113 L N 0.964 122.395 121.223 0.346 0.000 2.404 113 L HA 0.594 4.933 4.340 -0.001 0.000 0.272 113 L C -1.327 175.570 176.870 0.045 0.000 0.980 113 L CA -0.078 54.833 54.840 0.119 0.000 0.836 113 L CB 1.311 43.397 42.059 0.045 0.000 1.238 113 L HN 0.879 nan 8.230 nan 0.000 0.408 114 Q N 3.944 123.734 119.800 -0.017 0.000 2.285 114 Q HA 0.395 4.734 4.340 -0.001 0.000 0.269 114 Q C -1.000 174.973 176.000 -0.044 0.000 1.030 114 Q CA -0.789 55.008 55.803 -0.010 0.000 0.788 114 Q CB 2.087 30.833 28.738 0.014 0.000 1.266 114 Q HN 0.650 nan 8.270 nan 0.000 0.438 115 D N 1.516 121.894 120.400 -0.037 0.000 2.737 115 D HA -0.212 4.427 4.640 -0.001 0.000 0.233 115 D C 0.819 177.074 176.300 -0.075 0.000 1.155 115 D CA 1.879 55.854 54.000 -0.043 0.000 0.667 115 D CB -1.099 39.684 40.800 -0.027 0.000 1.060 115 D HN 1.133 nan 8.370 nan 0.000 0.427 116 G N -0.649 108.082 108.800 -0.115 0.000 2.162 116 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 116 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 116 G C 0.067 174.801 174.900 -0.277 0.000 0.976 116 G CA 0.699 45.694 45.100 -0.175 0.000 0.655 116 G HN 0.516 nan 8.290 nan 0.000 0.533 117 E N -0.921 119.121 120.200 -0.263 0.000 2.256 117 E HA 0.590 4.939 4.350 -0.001 0.000 0.267 117 E C -0.476 175.932 176.600 -0.319 0.000 0.892 117 E CA -1.052 55.168 56.400 -0.300 0.000 0.775 117 E CB 1.280 30.904 29.700 -0.127 0.000 1.207 117 E HN 0.141 nan 8.360 nan 0.000 0.420 118 F N 1.662 121.532 119.950 -0.133 0.000 2.471 118 F HA 0.186 4.713 4.527 -0.001 0.000 0.353 118 F C 0.514 176.176 175.800 -0.231 0.000 1.113 118 F CA -0.374 57.497 58.000 -0.215 0.000 1.262 118 F CB 0.554 39.354 39.000 -0.333 0.000 1.146 118 F HN 0.123 nan 8.300 nan 0.000 0.578 119 I N 3.911 124.508 120.570 0.044 0.000 2.418 119 I HA 0.242 4.411 4.170 -0.001 0.000 0.287 119 I C -0.952 175.254 176.117 0.149 0.000 1.008 119 I CA -1.086 60.244 61.300 0.049 0.000 1.104 119 I CB 1.090 39.141 38.000 0.085 0.000 1.264 119 I HN 0.388 nan 8.210 nan 0.000 0.438 120 Y N 5.336 125.742 120.300 0.178 0.000 2.364 120 Y HA 0.528 5.077 4.550 -0.001 0.000 0.340 120 Y C 0.259 176.219 175.900 0.100 0.000 0.975 120 Y CA -1.374 56.783 58.100 0.095 0.000 1.089 120 Y CB 1.566 40.093 38.460 0.111 0.000 1.192 120 Y HN 0.264 nan 8.280 nan 0.000 0.454 121 K N 3.362 123.864 120.400 0.170 0.000 2.463 121 K HA 0.652 4.971 4.320 -0.001 0.000 0.255 121 K C -1.265 175.312 176.600 -0.037 0.000 0.942 121 K CA -0.699 55.655 56.287 0.111 0.000 0.814 121 K CB 2.589 35.133 32.500 0.073 0.000 1.122 121 K HN 0.393 nan 8.250 nan 0.000 0.425 122 V N 2.845 122.735 119.914 -0.040 0.000 2.604 122 V HA 0.461 4.581 4.120 -0.001 0.000 0.305 122 V C -0.391 175.613 176.094 -0.149 0.000 1.043 122 V CA -0.949 61.243 62.300 -0.179 0.000 0.888 122 V CB 2.076 33.788 31.823 -0.186 0.000 0.995 122 V HN 0.560 nan 8.190 nan 0.000 0.429 123 K N 4.371 124.662 120.400 -0.182 0.000 2.345 123 K HA 0.776 5.096 4.320 -0.001 0.000 0.255 123 K C -1.363 175.154 176.600 -0.139 0.000 0.934 123 K CA -0.583 55.615 56.287 -0.147 0.000 0.801 123 K CB 2.757 35.188 32.500 -0.116 0.000 1.137 123 K HN 0.561 nan 8.250 nan 0.000 0.424 124 L N 2.044 123.195 121.223 -0.121 0.000 2.422 124 L HA 0.559 4.899 4.340 -0.001 0.000 0.264 124 L C -1.428 175.422 176.870 -0.033 0.000 0.984 124 L CA -0.638 54.168 54.840 -0.056 0.000 0.819 124 L CB 1.899 43.957 42.059 -0.001 0.000 1.330 124 L HN 0.629 nan 8.230 nan 0.000 0.410 125 R N 3.275 123.778 120.500 0.006 0.000 2.473 125 R HA 0.605 4.944 4.340 -0.001 0.000 0.303 125 R C -0.990 175.348 176.300 0.064 0.000 1.002 125 R CA -0.484 55.629 56.100 0.021 0.000 0.884 125 R CB 1.714 32.015 30.300 0.002 0.000 1.173 125 R HN 0.844 nan 8.270 nan 0.000 0.464 126 G N 2.014 110.865 108.800 0.086 0.000 2.372 126 G HA2 0.511 4.470 3.960 -0.001 0.000 0.323 126 G HA3 0.511 4.470 3.960 -0.001 0.000 0.323 126 G C -0.605 174.387 174.900 0.152 0.000 1.152 126 G CA -0.312 44.896 45.100 0.180 0.000 0.906 126 G HN 0.577 nan 8.290 nan 0.000 0.460 127 T N -0.876 113.725 114.554 0.079 0.000 2.883 127 T HA 0.500 4.849 4.350 -0.001 0.000 0.301 127 T C 0.214 174.809 174.700 -0.175 0.000 1.158 127 T CA -0.698 61.403 62.100 0.001 0.000 1.007 127 T CB 1.794 70.651 68.868 -0.018 0.000 1.186 127 T HN 0.762 nan 8.240 nan 0.000 0.499 128 N N -0.886 117.760 118.700 -0.090 0.000 2.782 128 N HA -0.156 4.583 4.740 -0.001 0.000 0.251 128 N C -1.133 174.254 175.510 -0.205 0.000 1.101 128 N CA 0.393 53.364 53.050 -0.131 0.000 0.764 128 N CB -1.904 36.494 38.487 -0.147 0.000 1.122 128 N HN 0.658 nan 8.380 nan 0.000 0.561 129 F N 0.739 120.671 119.950 -0.030 0.000 2.467 129 F HA 0.329 4.855 4.527 -0.002 0.000 0.362 129 F C -1.288 174.491 175.800 -0.035 0.000 1.090 129 F CA -1.534 56.439 58.000 -0.046 0.000 1.202 129 F CB 0.530 39.464 39.000 -0.110 0.000 1.113 129 F HN -0.029 nan 8.300 nan 0.000 0.541 130 P HA -0.004 nan 4.420 nan 0.000 0.268 130 P C 0.482 177.816 177.300 0.056 0.000 1.205 130 P CA 0.093 63.233 63.100 0.067 0.000 0.771 130 P CB 0.821 32.549 31.700 0.047 0.000 0.858 131 S N 1.190 116.911 115.700 0.035 0.000 2.419 131 S HA -0.180 4.290 4.470 -0.001 0.000 0.233 131 S C 1.076 175.674 174.600 -0.004 0.000 1.016 131 S CA 1.422 59.634 58.200 0.020 0.000 0.974 131 S CB -0.743 62.468 63.200 0.019 0.000 0.786 131 S HN 0.571 nan 8.310 nan 0.000 0.492 132 D N 1.101 121.496 120.400 -0.008 0.000 2.363 132 D HA 0.283 4.922 4.640 -0.001 0.000 0.214 132 D C 0.828 177.099 176.300 -0.049 0.000 1.093 132 D CA -0.007 53.977 54.000 -0.027 0.000 0.837 132 D CB -0.512 40.278 40.800 -0.018 0.000 0.948 132 D HN 0.425 nan 8.370 nan 0.000 0.507 133 G N 1.210 109.978 108.800 -0.053 0.000 2.588 133 G HA2 0.342 4.301 3.960 -0.001 0.000 0.281 133 G HA3 0.342 4.301 3.960 -0.001 0.000 0.281 133 G C -1.504 173.277 174.900 -0.198 0.000 1.236 133 G CA -1.159 43.876 45.100 -0.109 0.000 0.969 133 G HN -0.112 nan 8.290 nan 0.000 0.504 134 P HA -0.037 nan 4.420 nan 0.000 0.225 134 P C 1.823 178.901 177.300 -0.371 0.000 1.156 134 P CA 0.354 63.224 63.100 -0.383 0.000 0.787 134 P CB 0.234 31.602 31.700 -0.553 0.000 0.802 135 V N 0.147 119.815 119.914 -0.411 0.000 2.283 135 V HA -0.164 3.955 4.120 -0.001 0.000 0.243 135 V C 2.558 178.487 176.094 -0.276 0.000 1.039 135 V CA 1.667 63.719 62.300 -0.413 0.000 1.016 135 V CB -1.034 30.356 31.823 -0.721 0.000 0.650 135 V HN 0.018 nan 8.190 nan 0.000 0.449 136 M N -0.564 118.915 119.600 -0.202 0.000 2.476 136 M HA -0.005 4.474 4.480 -0.001 0.000 0.262 136 M C 1.751 177.989 176.300 -0.103 0.000 1.079 136 M CA 1.143 56.378 55.300 -0.108 0.000 1.104 136 M CB -0.858 31.715 32.600 -0.046 0.000 1.409 136 M HN 0.333 nan 8.290 nan 0.000 0.467 137 Q N 0.491 120.214 119.800 -0.129 0.000 2.319 137 Q HA 0.134 4.473 4.340 -0.001 0.000 0.202 137 Q C -0.081 175.836 176.000 -0.137 0.000 0.896 137 Q CA 0.016 55.750 55.803 -0.115 0.000 0.942 137 Q CB 0.297 28.973 28.738 -0.103 0.000 1.083 137 Q HN 0.442 nan 8.270 nan 0.000 0.510 138 K N 0.837 121.132 120.400 -0.176 0.000 3.244 138 K HA -0.153 4.166 4.320 -0.001 0.000 0.270 138 K C 0.271 176.766 176.600 -0.176 0.000 1.016 138 K CA 0.257 56.424 56.287 -0.201 0.000 0.754 138 K CB -0.467 31.911 32.500 -0.204 0.000 1.326 138 K HN -0.027 nan 8.250 nan 0.000 0.465 139 K N 0.058 120.346 120.400 -0.186 0.000 2.372 139 K HA 0.028 4.348 4.320 -0.001 0.000 0.200 139 K C 0.786 177.287 176.600 -0.165 0.000 1.022 139 K CA 0.565 56.756 56.287 -0.159 0.000 1.125 139 K CB 0.673 33.077 32.500 -0.161 0.000 0.855 139 K HN 0.564 nan 8.250 nan 0.000 0.524 140 T N -2.117 112.323 114.554 -0.190 0.000 2.934 140 T HA 0.570 4.920 4.350 -0.001 0.000 0.283 140 T C 0.621 175.235 174.700 -0.144 0.000 1.005 140 T CA -0.700 61.289 62.100 -0.184 0.000 1.041 140 T CB 1.389 70.119 68.868 -0.230 0.000 1.042 140 T HN -0.031 nan 8.240 nan 0.000 0.505 141 M N 1.355 120.881 119.600 -0.125 0.000 3.637 141 M HA 0.409 4.888 4.480 -0.001 0.000 0.452 141 M C 0.474 176.754 176.300 -0.033 0.000 1.718 141 M CA -0.424 54.841 55.300 -0.058 0.000 0.690 141 M CB 0.741 33.317 32.600 -0.040 0.000 1.448 141 M HN 1.286 nan 8.290 nan 0.000 0.524 142 G N 0.362 109.111 108.800 -0.086 0.000 2.690 142 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 142 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 142 G C -1.489 173.371 174.900 -0.067 0.000 1.277 142 G CA -1.140 43.947 45.100 -0.022 0.000 0.799 142 G HN 0.469 nan 8.290 nan 0.000 0.613 143 W N 1.282 122.672 121.300 0.150 0.000 2.315 143 W HA 0.543 5.203 4.660 0.001 0.000 0.316 143 W C 0.952 177.548 176.519 0.128 0.000 1.211 143 W CA -0.550 56.879 57.345 0.140 0.000 1.201 143 W CB 0.822 30.351 29.460 0.115 0.000 1.184 143 W HN 0.492 nan 8.180 nan 0.000 0.544 144 E N 1.744 122.172 120.200 0.380 0.000 2.418 144 E HA 0.198 4.547 4.350 -0.001 0.000 0.261 144 E C 0.304 177.035 176.600 0.218 0.000 1.070 144 E CA -0.069 56.486 56.400 0.258 0.000 0.931 144 E CB 0.550 30.366 29.700 0.193 0.000 0.954 144 E HN 0.519 nan 8.360 nan 0.000 0.439 145 A N 2.260 125.166 122.820 0.143 0.000 2.561 145 A HA 0.170 4.490 4.320 -0.001 0.000 0.234 145 A C 0.071 177.685 177.584 0.050 0.000 1.055 145 A CA 0.258 52.348 52.037 0.088 0.000 0.756 145 A CB 0.226 19.267 19.000 0.068 0.000 0.986 145 A HN 0.451 nan 8.150 nan 0.000 0.505 146 S N -0.263 115.438 115.700 0.002 0.000 2.634 146 S HA 0.754 5.223 4.470 -0.001 0.000 0.296 146 S C -0.428 174.136 174.600 -0.060 0.000 1.104 146 S CA -0.571 57.605 58.200 -0.039 0.000 0.920 146 S CB 2.009 65.150 63.200 -0.098 0.000 1.111 146 S HN 0.760 nan 8.310 nan 0.000 0.493 147 T N 1.730 116.243 114.554 -0.069 0.000 2.840 147 T HA 0.356 4.705 4.350 -0.001 0.000 0.287 147 T C -0.845 173.795 174.700 -0.100 0.000 0.991 147 T CA -0.503 61.550 62.100 -0.079 0.000 0.964 147 T CB 1.245 70.080 68.868 -0.055 0.000 0.954 147 T HN 0.608 nan 8.240 nan 0.000 0.438 148 E N 3.081 123.203 120.200 -0.130 0.000 2.167 148 E HA 0.247 4.596 4.350 -0.001 0.000 0.284 148 E C -0.338 176.176 176.600 -0.143 0.000 1.016 148 E CA -0.737 55.581 56.400 -0.136 0.000 0.817 148 E CB 0.637 30.241 29.700 -0.162 0.000 1.080 148 E HN 0.398 nan 8.360 nan 0.000 0.397 149 R N 4.688 125.135 120.500 -0.090 0.000 2.202 149 R HA 0.265 4.604 4.340 -0.001 0.000 0.334 149 R C -0.252 176.031 176.300 -0.029 0.000 1.036 149 R CA -0.516 55.546 56.100 -0.063 0.000 0.878 149 R CB 0.726 31.021 30.300 -0.009 0.000 1.067 149 R HN 0.429 nan 8.270 nan 0.000 0.457 150 M N 4.089 123.594 119.600 -0.158 0.000 2.367 150 M HA 0.356 4.835 4.480 -0.001 0.000 0.339 150 M C -0.513 175.803 176.300 0.027 0.000 1.177 150 M CA -0.866 54.308 55.300 -0.209 0.000 1.068 150 M CB 0.822 33.072 32.600 -0.584 0.000 1.602 150 M HN 0.516 nan 8.290 nan 0.000 0.457 151 Y N -0.028 120.209 120.300 -0.105 0.000 2.558 151 Y HA 0.759 5.308 4.550 -0.001 0.000 0.333 151 Y C -3.216 172.628 175.900 -0.093 0.000 1.125 151 Y CA -2.456 55.602 58.100 -0.070 0.000 1.039 151 Y CB 0.653 39.080 38.460 -0.055 0.000 1.331 151 Y HN 0.450 nan 8.280 nan 0.000 0.456 152 P HA 0.310 nan 4.420 nan 0.000 0.279 152 P C -1.205 176.098 177.300 0.006 0.000 1.239 152 P CA -0.001 63.037 63.100 -0.103 0.000 0.789 152 P CB 2.279 33.936 31.700 -0.072 0.000 0.933 153 E N 1.606 121.769 120.200 -0.061 0.000 2.388 153 E HA 0.141 4.491 4.350 -0.001 0.000 0.289 153 E C -1.111 175.474 176.600 -0.025 0.000 0.944 153 E CA -0.440 55.968 56.400 0.014 0.000 0.792 153 E CB 0.872 30.625 29.700 0.089 0.000 1.239 153 E HN 0.314 nan 8.360 nan 0.000 0.412 154 D N 3.505 123.902 120.400 -0.005 0.000 2.704 154 D HA -0.210 4.429 4.640 -0.001 0.000 0.232 154 D C 0.656 176.945 176.300 -0.017 0.000 1.183 154 D CA 2.510 56.505 54.000 -0.008 0.000 0.647 154 D CB -1.171 39.627 40.800 -0.003 0.000 1.013 154 D HN 1.005 nan 8.370 nan 0.000 0.415 155 G N -1.722 107.063 108.800 -0.025 0.000 2.148 155 G HA2 0.033 3.993 3.960 -0.001 0.000 0.254 155 G HA3 0.033 3.993 3.960 -0.001 0.000 0.254 155 G C 0.423 175.307 174.900 -0.026 0.000 0.981 155 G CA 0.860 45.949 45.100 -0.018 0.000 0.670 155 G HN 1.407 nan 8.290 nan 0.000 0.528 156 A N -1.298 121.474 122.820 -0.080 0.000 2.486 156 A HA 0.920 5.240 4.320 -0.001 0.000 0.289 156 A C -0.836 176.571 177.584 -0.295 0.000 1.176 156 A CA -0.538 51.425 52.037 -0.124 0.000 0.757 156 A CB 1.701 20.668 19.000 -0.056 0.000 1.337 156 A HN 1.408 nan 8.150 nan 0.000 0.423 157 L N 0.821 121.799 121.223 -0.408 0.000 2.287 157 L HA 0.567 4.906 4.340 -0.001 0.000 0.287 157 L C -0.672 176.053 176.870 -0.243 0.000 1.022 157 L CA -0.345 54.209 54.840 -0.477 0.000 0.814 157 L CB 1.002 42.550 42.059 -0.851 0.000 1.217 157 L HN 0.540 nan 8.230 nan 0.000 0.420 158 K N 3.735 123.870 120.400 -0.442 0.000 2.123 158 K HA 0.829 5.148 4.320 -0.001 0.000 0.259 158 K C -0.213 176.144 176.600 -0.406 0.000 0.960 158 K CA -0.593 55.392 56.287 -0.503 0.000 0.872 158 K CB 1.851 33.760 32.500 -0.985 0.000 1.079 158 K HN 0.786 nan 8.250 nan 0.000 0.440 159 G N 1.074 109.772 108.800 -0.170 0.000 2.617 159 G HA2 0.537 4.496 3.960 -0.001 0.000 0.306 159 G HA3 0.537 4.496 3.960 -0.001 0.000 0.306 159 G C -1.201 173.661 174.900 -0.062 0.000 1.360 159 G CA -0.494 44.568 45.100 -0.062 0.000 0.983 159 G HN 0.436 nan 8.290 nan 0.000 0.496 160 E N 0.675 120.866 120.200 -0.014 0.000 2.222 160 E HA 0.578 4.928 4.350 -0.001 0.000 0.267 160 E C -0.805 175.758 176.600 -0.062 0.000 0.884 160 E CA -0.590 55.798 56.400 -0.020 0.000 0.764 160 E CB 2.789 32.520 29.700 0.053 0.000 1.169 160 E HN 0.405 nan 8.360 nan 0.000 0.413 161 I N 1.761 122.272 120.570 -0.099 0.000 2.619 161 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 161 I C -0.573 175.475 176.117 -0.116 0.000 1.100 161 I CA -0.944 60.284 61.300 -0.119 0.000 1.043 161 I CB 2.115 40.011 38.000 -0.174 0.000 1.239 161 I HN 0.254 nan 8.210 nan 0.000 0.420 162 K N 5.837 126.183 120.400 -0.091 0.000 2.264 162 K HA 0.371 4.691 4.320 -0.001 0.000 0.277 162 K C -0.861 175.701 176.600 -0.062 0.000 1.067 162 K CA -0.329 55.910 56.287 -0.080 0.000 0.900 162 K CB 1.048 33.513 32.500 -0.059 0.000 1.124 162 K HN 0.606 nan 8.250 nan 0.000 0.469 163 Q N 3.745 123.513 119.800 -0.053 0.000 2.337 163 Q HA 0.308 4.647 4.340 -0.001 0.000 0.266 163 Q C -1.276 174.878 176.000 0.255 0.000 1.023 163 Q CA -0.957 54.866 55.803 0.034 0.000 0.829 163 Q CB 1.573 30.202 28.738 -0.182 0.000 1.306 163 Q HN 0.680 nan 8.270 nan 0.000 0.449 164 R N 3.716 124.446 120.500 0.383 0.000 2.575 164 R HA 0.483 4.822 4.340 -0.001 0.000 0.293 164 R C -1.605 174.920 176.300 0.375 0.000 0.983 164 R CA -0.710 55.590 56.100 0.334 0.000 0.887 164 R CB 0.958 31.335 30.300 0.128 0.000 1.184 164 R HN 0.490 nan 8.270 nan 0.000 0.445 165 L N 3.458 124.748 121.223 0.112 0.000 2.350 165 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 165 L C 0.260 177.174 176.870 0.074 0.000 1.099 165 L CA -0.668 54.073 54.840 -0.165 0.000 0.808 165 L CB 1.387 43.207 42.059 -0.400 0.000 1.149 165 L HN 0.601 nan 8.230 nan 0.000 0.442 166 K N 3.532 123.928 120.400 -0.008 0.000 2.237 166 K HA 0.455 4.774 4.320 -0.001 0.000 0.270 166 K C -0.867 175.646 176.600 -0.145 0.000 1.015 166 K CA -0.304 55.897 56.287 -0.142 0.000 0.949 166 K CB 0.854 33.300 32.500 -0.090 0.000 0.976 166 K HN 0.398 nan 8.250 nan 0.000 0.472 167 L N 2.607 123.722 121.223 -0.181 0.000 2.334 167 L HA 0.252 4.591 4.340 -0.001 0.000 0.276 167 L C 1.494 178.295 176.870 -0.115 0.000 1.014 167 L CA -0.514 54.247 54.840 -0.131 0.000 0.815 167 L CB 1.606 43.602 42.059 -0.105 0.000 1.268 167 L HN 0.704 nan 8.230 nan 0.000 0.428 168 K N 0.931 121.273 120.400 -0.096 0.000 2.152 168 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 168 K C 0.505 177.069 176.600 -0.060 0.000 1.048 168 K CA 1.669 57.914 56.287 -0.070 0.000 0.933 168 K CB 0.220 32.683 32.500 -0.062 0.000 0.721 168 K HN 0.620 nan 8.250 nan 0.000 0.447 169 D N 0.282 120.645 120.400 -0.063 0.000 2.342 169 D HA 0.162 4.801 4.640 -0.001 0.000 0.221 169 D C 0.155 176.426 176.300 -0.047 0.000 1.101 169 D CA 0.825 54.797 54.000 -0.047 0.000 0.837 169 D CB 0.793 41.568 40.800 -0.042 0.000 0.938 169 D HN 0.484 nan 8.370 nan 0.000 0.508 170 G N -0.485 108.274 108.800 -0.069 0.000 2.539 170 G HA2 0.372 4.331 3.960 -0.001 0.000 0.686 170 G HA3 0.372 4.331 3.960 -0.001 0.000 0.686 170 G C 0.283 175.124 174.900 -0.099 0.000 1.258 170 G CA -0.489 44.566 45.100 -0.075 0.000 0.846 170 G HN 0.557 nan 8.290 nan 0.000 0.647 171 G N 0.369 109.087 108.800 -0.136 0.000 2.598 171 G HA2 0.303 4.263 3.960 -0.001 0.000 0.244 171 G HA3 0.303 4.263 3.960 -0.001 0.000 0.244 171 G C -0.285 174.398 174.900 -0.362 0.000 1.302 171 G CA 0.988 46.022 45.100 -0.110 0.000 0.903 171 G HN 2.192 nan 8.290 nan 0.000 0.575 172 H N -2.143 116.970 119.070 0.071 0.000 2.980 172 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 172 H C -1.249 174.184 175.328 0.175 0.000 1.206 172 H CA -0.353 55.755 56.048 0.100 0.000 1.126 172 H CB 1.910 31.724 29.762 0.087 0.000 1.838 172 H HN 0.771 nan 8.280 nan 0.000 0.552 173 Y N 1.537 121.933 120.300 0.160 0.000 2.326 173 Y HA 0.352 4.902 4.550 0.001 0.000 0.331 173 Y C -1.364 174.661 175.900 0.208 0.000 0.962 173 Y CA -1.032 57.156 58.100 0.146 0.000 1.167 173 Y CB 0.855 39.366 38.460 0.086 0.000 1.148 173 Y HN 0.603 nan 8.280 nan 0.000 0.463 174 D N 4.347 124.705 120.400 -0.070 0.000 2.193 174 D HA 0.694 5.333 4.640 -0.001 0.000 0.249 174 D C -0.970 175.186 176.300 -0.240 0.000 1.034 174 D CA -0.139 53.816 54.000 -0.075 0.000 0.902 174 D CB 1.949 42.734 40.800 -0.026 0.000 1.182 174 D HN 0.672 nan 8.370 nan 0.000 0.436 175 A N 1.470 124.157 122.820 -0.222 0.000 2.414 175 A HA 0.537 4.856 4.320 -0.001 0.000 0.306 175 A C -0.634 176.779 177.584 -0.285 0.000 1.054 175 A CA -0.739 51.016 52.037 -0.471 0.000 0.724 175 A CB 1.316 19.789 19.000 -0.879 0.000 1.267 175 A HN 0.463 nan 8.150 nan 0.000 0.418 176 E N 0.715 120.749 120.200 -0.277 0.000 2.156 176 E HA 0.538 4.887 4.350 -0.001 0.000 0.279 176 E C -1.191 175.281 176.600 -0.213 0.000 0.965 176 E CA -0.599 55.686 56.400 -0.191 0.000 0.789 176 E CB 2.105 31.725 29.700 -0.134 0.000 1.098 176 E HN 0.354 nan 8.360 nan 0.000 0.397 177 V N 3.286 123.089 119.914 -0.186 0.000 2.656 177 V HA 0.422 4.541 4.120 -0.001 0.000 0.307 177 V C -0.400 175.609 176.094 -0.141 0.000 1.051 177 V CA -0.837 61.351 62.300 -0.187 0.000 0.893 177 V CB 1.951 33.633 31.823 -0.235 0.000 0.999 177 V HN 0.554 nan 8.190 nan 0.000 0.426 178 K N 2.069 122.393 120.400 -0.127 0.000 2.427 178 K HA 0.778 5.097 4.320 -0.001 0.000 0.252 178 K C -1.192 175.314 176.600 -0.158 0.000 0.931 178 K CA -0.323 55.894 56.287 -0.116 0.000 0.793 178 K CB 2.208 34.663 32.500 -0.074 0.000 1.211 178 K HN 0.798 nan 8.250 nan 0.000 0.426 179 T N 1.737 116.154 114.554 -0.228 0.000 2.893 179 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 179 T C -1.078 173.355 174.700 -0.445 0.000 1.027 179 T CA -0.620 61.246 62.100 -0.389 0.000 0.988 179 T CB 1.804 70.261 68.868 -0.685 0.000 1.043 179 T HN 0.467 nan 8.240 nan 0.000 0.461 180 T N 3.023 117.351 114.554 -0.378 0.000 2.779 180 T HA 0.529 4.878 4.350 -0.001 0.000 0.280 180 T C -1.098 173.449 174.700 -0.255 0.000 0.987 180 T CA -0.449 61.490 62.100 -0.268 0.000 0.966 180 T CB 0.220 69.018 68.868 -0.116 0.000 0.933 180 T HN 0.412 nan 8.240 nan 0.000 0.442 181 Y N 1.987 122.336 120.300 0.082 0.000 2.341 181 Y HA 0.660 5.209 4.550 -0.001 0.000 0.337 181 Y C 0.333 176.364 175.900 0.217 0.000 1.014 181 Y CA -1.113 57.134 58.100 0.245 0.000 1.111 181 Y CB 1.482 40.089 38.460 0.245 0.000 1.194 181 Y HN 0.343 nan 8.280 nan 0.000 0.462 182 K N 2.179 122.852 120.400 0.456 0.000 2.578 182 K HA 0.750 5.069 4.320 -0.001 0.000 0.250 182 K C -1.036 175.743 176.600 0.297 0.000 0.955 182 K CA -0.427 56.065 56.287 0.342 0.000 0.825 182 K CB 1.145 33.761 32.500 0.192 0.000 1.151 182 K HN 0.727 nan 8.250 nan 0.000 0.432 183 A N 3.631 126.549 122.820 0.165 0.000 2.445 183 A HA 0.202 4.521 4.320 -0.001 0.000 0.242 183 A C 0.232 177.813 177.584 -0.005 0.000 1.075 183 A CA 0.035 52.022 52.037 -0.083 0.000 0.777 183 A CB 0.271 19.009 19.000 -0.436 0.000 1.013 183 A HN 0.889 nan 8.150 nan 0.000 0.493 184 K N 0.190 120.569 120.400 -0.035 0.000 2.459 184 K HA -0.006 4.314 4.320 -0.001 0.000 0.193 184 K C 0.404 176.987 176.600 -0.029 0.000 1.030 184 K CA 1.056 57.331 56.287 -0.021 0.000 1.026 184 K CB -0.055 32.426 32.500 -0.032 0.000 0.809 184 K HN 0.770 nan 8.250 nan 0.000 0.504 185 K N 0.111 120.480 120.400 -0.052 0.000 2.480 185 K HA 0.418 4.738 4.320 -0.001 0.000 0.258 185 K C -3.133 173.439 176.600 -0.046 0.000 0.990 185 K CA -2.350 53.913 56.287 -0.040 0.000 0.857 185 K CB 1.183 33.658 32.500 -0.041 0.000 1.384 185 K HN -0.380 nan 8.250 nan 0.000 0.446 186 P HA 0.043 nan 4.420 nan 0.000 0.263 186 P C -1.129 176.149 177.300 -0.036 0.000 1.195 186 P CA -0.220 62.873 63.100 -0.013 0.000 0.762 186 P CB 0.614 32.311 31.700 -0.005 0.000 0.799 187 V N 3.396 123.294 119.914 -0.026 0.000 2.841 187 V HA 0.233 4.352 4.120 -0.001 0.000 0.310 187 V C -0.052 176.068 176.094 0.043 0.000 1.090 187 V CA -0.942 61.324 62.300 -0.056 0.000 0.930 187 V CB 2.142 33.804 31.823 -0.267 0.000 1.014 187 V HN 0.344 nan 8.190 nan 0.000 0.425 188 Q N 2.768 122.576 119.800 0.013 0.000 2.320 188 Q HA 0.079 4.418 4.340 -0.001 0.000 0.311 188 Q C -0.969 175.068 176.000 0.062 0.000 1.083 188 Q CA 0.974 56.788 55.803 0.018 0.000 1.001 188 Q CB 0.062 28.790 28.738 -0.018 0.000 1.074 188 Q HN 0.572 nan 8.270 nan 0.000 0.379 189 L N 8.100 129.329 121.223 0.010 0.000 2.350 189 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 189 L C -1.780 175.027 176.870 -0.105 0.000 1.099 189 L CA -2.059 52.724 54.840 -0.094 0.000 0.808 189 L CB 1.042 43.012 42.059 -0.148 0.000 1.149 189 L HN 0.726 nan 8.230 nan 0.000 0.442 190 P HA 0.150 nan 4.420 nan 0.000 0.276 190 P C -0.152 177.121 177.300 -0.045 0.000 1.261 190 P CA -0.353 62.672 63.100 -0.125 0.000 0.800 190 P CB 0.780 32.371 31.700 -0.181 0.000 1.066 191 G N -0.376 108.420 108.800 -0.006 0.000 2.516 191 G HA2 0.436 4.395 3.960 -0.001 0.000 0.276 191 G HA3 0.436 4.395 3.960 -0.001 0.000 0.276 191 G C -0.388 174.606 174.900 0.157 0.000 1.390 191 G CA -0.337 44.797 45.100 0.056 0.000 1.050 191 G HN 0.662 nan 8.290 nan 0.000 0.519 192 A N -0.864 122.050 122.820 0.157 0.000 2.440 192 A HA 0.636 4.955 4.320 -0.001 0.000 0.251 192 A C -0.462 177.287 177.584 0.275 0.000 1.089 192 A CA 0.180 52.332 52.037 0.191 0.000 0.779 192 A CB -0.369 18.703 19.000 0.119 0.000 1.022 192 A HN 1.498 nan 8.150 nan 0.000 0.492 193 Y N 0.045 120.355 120.300 0.017 0.000 2.788 193 Y HA 0.644 5.193 4.550 -0.001 0.000 0.335 193 Y C -1.149 174.752 175.900 0.001 0.000 1.287 193 Y CA -1.575 56.524 58.100 -0.003 0.000 1.068 193 Y CB 0.885 39.314 38.460 -0.052 0.000 1.340 193 Y HN 0.471 nan 8.280 nan 0.000 0.449 194 N N 0.267 118.912 118.700 -0.092 0.000 2.319 194 N HA 0.606 5.345 4.740 -0.001 0.000 0.305 194 N C -1.714 173.671 175.510 -0.208 0.000 1.103 194 N CA -0.697 52.241 53.050 -0.186 0.000 0.815 194 N CB 2.564 41.021 38.487 -0.051 0.000 1.288 194 N HN 0.550 nan 8.380 nan 0.000 0.493 195 V N 2.400 122.169 119.914 -0.242 0.000 2.378 195 V HA 0.338 4.457 4.120 -0.001 0.000 0.288 195 V C -0.372 175.641 176.094 -0.135 0.000 1.016 195 V CA -0.935 61.260 62.300 -0.175 0.000 0.840 195 V CB 1.087 32.787 31.823 -0.205 0.000 0.994 195 V HN 0.499 nan 8.190 nan 0.000 0.431 196 N N 5.484 124.127 118.700 -0.094 0.000 2.434 196 N HA 0.608 5.347 4.740 -0.001 0.000 0.272 196 N C -0.755 174.707 175.510 -0.081 0.000 1.040 196 N CA -0.124 52.884 53.050 -0.070 0.000 0.956 196 N CB 2.076 40.544 38.487 -0.033 0.000 1.108 196 N HN 0.543 nan 8.380 nan 0.000 0.481 197 I N 0.980 121.501 120.570 -0.082 0.000 2.533 197 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 197 I C -0.093 176.001 176.117 -0.038 0.000 1.056 197 I CA -0.675 60.570 61.300 -0.092 0.000 1.057 197 I CB 2.252 40.160 38.000 -0.154 0.000 1.240 197 I HN 0.179 nan 8.210 nan 0.000 0.423 198 K N 6.072 126.468 120.400 -0.008 0.000 2.507 198 K HA 0.569 4.888 4.320 -0.001 0.000 0.252 198 K C -1.993 174.653 176.600 0.076 0.000 0.943 198 K CA -0.675 55.649 56.287 0.061 0.000 0.808 198 K CB 1.955 34.517 32.500 0.103 0.000 1.142 198 K HN 0.440 nan 8.250 nan 0.000 0.426 199 L N 4.274 125.570 121.223 0.122 0.000 2.305 199 L HA 0.507 4.846 4.340 -0.001 0.000 0.284 199 L C -1.495 175.531 176.870 0.260 0.000 1.013 199 L CA -0.040 54.897 54.840 0.162 0.000 0.819 199 L CB 1.384 43.529 42.059 0.143 0.000 1.227 199 L HN 0.615 nan 8.230 nan 0.000 0.417 200 D N 5.741 126.309 120.400 0.280 0.000 2.362 200 D HA 0.376 5.016 4.640 -0.001 0.000 0.247 200 D C -0.313 176.151 176.300 0.274 0.000 1.050 200 D CA -0.237 53.928 54.000 0.276 0.000 0.839 200 D CB 2.469 43.428 40.800 0.265 0.000 1.283 200 D HN 0.283 nan 8.370 nan 0.000 0.477 201 I N 2.338 123.062 120.570 0.257 0.000 2.322 201 I HA 0.025 4.194 4.170 -0.001 0.000 0.292 201 I C 1.879 178.096 176.117 0.167 0.000 1.060 201 I CA 0.033 61.470 61.300 0.228 0.000 1.309 201 I CB 0.265 38.414 38.000 0.248 0.000 1.415 201 I HN 0.396 nan 8.210 nan 0.000 0.492 202 T N 1.278 115.909 114.554 0.128 0.000 3.035 202 T HA 0.105 4.455 4.350 -0.001 0.000 0.259 202 T C 0.684 175.392 174.700 0.012 0.000 1.078 202 T CA 0.347 62.489 62.100 0.070 0.000 1.132 202 T CB 0.159 69.065 68.868 0.064 0.000 0.900 202 T HN 0.614 nan 8.240 nan 0.000 0.480 203 S N 0.533 116.228 115.700 -0.008 0.000 2.567 203 S HA 0.622 5.091 4.470 -0.001 0.000 0.270 203 S C -1.433 173.090 174.600 -0.127 0.000 1.152 203 S CA -1.066 57.066 58.200 -0.114 0.000 0.835 203 S CB 1.731 64.851 63.200 -0.134 0.000 1.115 203 S HN 0.948 nan 8.310 nan 0.000 0.459 204 H N -0.930 117.964 119.070 -0.293 0.000 3.037 204 H HA 0.716 5.271 4.556 -0.001 0.000 0.336 204 H C -0.783 174.293 175.328 -0.420 0.000 1.323 204 H CA -0.904 54.871 56.048 -0.455 0.000 1.159 204 H CB 0.230 29.520 29.762 -0.787 0.000 1.882 204 H HN 0.731 nan 8.280 nan 0.000 0.535 205 N N 0.211 118.732 118.700 -0.298 0.000 2.405 205 N HA 0.042 4.781 4.740 -0.001 0.000 0.269 205 N C 0.855 176.250 175.510 -0.193 0.000 1.249 205 N CA -0.280 52.624 53.050 -0.244 0.000 0.974 205 N CB 0.643 39.032 38.487 -0.163 0.000 1.204 205 N HN 0.956 nan 8.380 nan 0.000 0.565 206 E N -1.177 118.944 120.200 -0.131 0.000 2.110 206 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 206 E C -0.053 176.542 176.600 -0.008 0.000 0.988 206 E CA 1.583 57.944 56.400 -0.066 0.000 0.804 206 E CB -0.075 29.598 29.700 -0.045 0.000 0.745 206 E HN 0.764 nan 8.360 nan 0.000 0.458 207 D N -1.710 118.685 120.400 -0.009 0.000 2.368 207 D HA -0.092 4.547 4.640 -0.001 0.000 0.218 207 D C -0.438 175.941 176.300 0.133 0.000 1.112 207 D CA -0.419 53.619 54.000 0.064 0.000 0.834 207 D CB -0.514 40.297 40.800 0.018 0.000 0.953 207 D HN 0.251 nan 8.370 nan 0.000 0.505 208 Y N 0.024 120.256 120.300 -0.113 0.000 3.825 208 Y HA -0.296 4.253 4.550 -0.002 0.000 0.221 208 Y C 1.558 177.321 175.900 -0.228 0.000 1.195 208 Y CA 0.970 58.924 58.100 -0.243 0.000 1.699 208 Y CB -2.643 35.658 38.460 -0.266 0.000 1.531 208 Y HN 0.320 nan 8.280 nan 0.000 0.640 209 T N -3.323 111.202 114.554 -0.048 0.000 3.065 209 T HA 0.309 4.658 4.350 -0.001 0.000 0.252 209 T C 0.500 175.156 174.700 -0.073 0.000 1.099 209 T CA 0.317 62.406 62.100 -0.019 0.000 1.063 209 T CB 0.716 69.590 68.868 0.011 0.000 0.948 209 T HN 0.179 nan 8.240 nan 0.000 0.506 210 I N 1.960 122.433 120.570 -0.161 0.000 2.478 210 I HA 0.560 4.730 4.170 -0.001 0.000 0.287 210 I C -1.123 174.819 176.117 -0.292 0.000 1.042 210 I CA -1.151 60.041 61.300 -0.179 0.000 1.067 210 I CB 2.004 39.931 38.000 -0.121 0.000 1.233 210 I HN -0.051 nan 8.210 nan 0.000 0.431 211 V N 5.695 125.402 119.914 -0.345 0.000 2.808 211 V HA 0.446 4.566 4.120 -0.001 0.000 0.308 211 V C -0.385 175.583 176.094 -0.210 0.000 1.099 211 V CA -0.731 61.317 62.300 -0.420 0.000 0.920 211 V CB 2.932 34.154 31.823 -1.001 0.000 1.014 211 V HN 0.659 nan 8.190 nan 0.000 0.425 212 E N 2.787 122.917 120.200 -0.116 0.000 2.212 212 E HA 0.661 5.010 4.350 -0.001 0.000 0.268 212 E C -1.223 175.414 176.600 0.063 0.000 0.902 212 E CA -0.750 55.637 56.400 -0.023 0.000 0.779 212 E CB 2.572 32.260 29.700 -0.019 0.000 1.172 212 E HN 0.638 nan 8.360 nan 0.000 0.409 213 Q N 1.415 121.286 119.800 0.120 0.000 2.413 213 Q HA 0.448 4.787 4.340 -0.001 0.000 0.276 213 Q C -1.571 174.566 176.000 0.229 0.000 1.099 213 Q CA -1.000 54.924 55.803 0.201 0.000 0.814 213 Q CB 2.691 31.577 28.738 0.247 0.000 1.379 213 Q HN 0.539 nan 8.270 nan 0.000 0.436 214 Y N 0.277 120.644 120.300 0.111 0.000 2.442 214 Y HA 0.487 5.036 4.550 -0.001 0.000 0.344 214 Y C -1.423 174.533 175.900 0.093 0.000 0.976 214 Y CA -0.540 57.613 58.100 0.088 0.000 1.040 214 Y CB 2.040 40.544 38.460 0.074 0.000 1.228 214 Y HN 0.704 nan 8.280 nan 0.000 0.451 215 E N 5.496 125.298 120.200 -0.664 0.000 2.290 215 E HA 0.388 4.737 4.350 -0.001 0.000 0.274 215 E C -1.742 174.495 176.600 -0.604 0.000 0.889 215 E CA -0.977 55.162 56.400 -0.434 0.000 0.760 215 E CB 1.472 31.058 29.700 -0.190 0.000 1.206 215 E HN 0.763 nan 8.360 nan 0.000 0.419 216 R N 2.490 122.791 120.500 -0.332 0.000 2.437 216 R HA 0.525 4.865 4.340 -0.001 0.000 0.310 216 R C -1.445 174.792 176.300 -0.105 0.000 0.955 216 R CA -0.391 55.604 56.100 -0.175 0.000 0.851 216 R CB 1.593 31.891 30.300 -0.004 0.000 1.161 216 R HN 0.451 nan 8.270 nan 0.000 0.446 217 S N 2.930 118.568 115.700 -0.103 0.000 2.594 217 S HA 0.295 4.765 4.470 -0.001 0.000 0.296 217 S C -1.384 173.155 174.600 -0.101 0.000 1.124 217 S CA -0.750 57.376 58.200 -0.124 0.000 1.011 217 S CB 1.802 64.892 63.200 -0.184 0.000 1.016 217 S HN 0.669 nan 8.310 nan 0.000 0.485 218 E N 1.905 122.044 120.200 -0.101 0.000 2.278 218 E HA 0.511 4.860 4.350 -0.001 0.000 0.272 218 E C -0.230 176.300 176.600 -0.116 0.000 0.890 218 E CA -0.661 55.681 56.400 -0.096 0.000 0.770 218 E CB 1.321 31.002 29.700 -0.033 0.000 1.212 218 E HN 0.737 nan 8.360 nan 0.000 0.415 219 G N 3.652 112.327 108.800 -0.208 0.000 2.403 219 G HA2 0.386 4.345 3.960 -0.001 0.000 0.259 219 G HA3 0.386 4.345 3.960 -0.001 0.000 0.259 219 G C -0.468 174.429 174.900 -0.004 0.000 1.244 219 G CA -0.387 44.665 45.100 -0.079 0.000 0.849 219 G HN 0.317 nan 8.290 nan 0.000 0.532 220 R N 0.530 121.088 120.500 0.096 0.000 2.725 220 R HA 0.262 4.602 4.340 -0.001 0.000 0.277 220 R C -0.499 175.860 176.300 0.099 0.000 0.987 220 R CA -0.940 55.202 56.100 0.069 0.000 0.901 220 R CB 1.264 31.606 30.300 0.070 0.000 1.207 220 R HN 0.667 nan 8.270 nan 0.000 0.463 221 H N 0.940 120.076 119.070 0.109 0.000 2.897 221 H HA -0.005 4.551 4.556 -0.001 0.000 0.347 221 H C 0.893 176.277 175.328 0.093 0.000 1.068 221 H CA 0.910 57.019 56.048 0.102 0.000 1.426 221 H CB 0.949 30.743 29.762 0.054 0.000 1.410 221 H HN 0.645 nan 8.280 nan 0.000 0.597 222 S N 0.830 116.654 115.700 0.207 0.000 2.523 222 S HA 0.052 4.521 4.470 -0.001 0.000 0.217 222 S C 0.784 175.446 174.600 0.104 0.000 0.996 222 S CA 0.004 58.280 58.200 0.126 0.000 0.921 222 S CB 0.328 63.583 63.200 0.091 0.000 0.829 222 S HN 0.700 nan 8.310 nan 0.000 0.495 223 T N -2.204 112.427 114.554 0.128 0.000 2.887 223 T HA 0.794 5.144 4.350 -0.001 0.000 0.292 223 T C 0.229 174.962 174.700 0.056 0.000 1.087 223 T CA -0.305 61.842 62.100 0.078 0.000 1.009 223 T CB 1.334 70.241 68.868 0.065 0.000 1.203 223 T HN 1.407 nan 8.240 nan 0.000 0.518 224 G N 0.000 108.803 108.800 0.006 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925