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 3eyd_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.092 176.094 -0.004 0.000 1.182 29 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 29 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 30 E N 0.500 120.700 120.200 -0.001 0.000 2.248 30 E HA 0.663 5.013 4.350 -0.000 0.000 0.267 30 E C -0.240 176.362 176.600 0.003 0.000 0.877 30 E CA -0.585 55.815 56.400 -0.001 0.000 0.759 30 E CB 2.606 32.307 29.700 0.001 0.000 1.182 30 E HN 1.010 nan 8.360 nan 0.000 0.418 31 G N 1.492 110.292 108.800 0.001 0.000 2.356 31 G HA2 0.216 4.176 3.960 -0.000 0.000 0.322 31 G HA3 0.216 4.176 3.960 -0.000 0.000 0.322 31 G C 0.095 175.004 174.900 0.016 0.000 1.125 31 G CA -0.328 44.775 45.100 0.006 0.000 0.885 31 G HN 0.467 nan 8.290 nan 0.000 0.467 32 E N 0.358 120.575 120.200 0.027 0.000 2.170 32 E HA 0.031 4.380 4.350 -0.000 0.000 0.191 32 E C 0.817 177.451 176.600 0.057 0.000 0.981 32 E CA 0.480 56.907 56.400 0.046 0.000 0.830 32 E CB 0.408 30.140 29.700 0.053 0.000 0.775 32 E HN 0.264 nan 8.360 nan 0.000 0.470 33 V N 1.699 121.638 119.914 0.042 0.000 2.459 33 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 33 V C -0.573 175.529 176.094 0.014 0.000 1.029 33 V CA -0.831 61.496 62.300 0.045 0.000 0.874 33 V CB 1.595 33.443 31.823 0.043 0.000 0.985 33 V HN 0.008 nan 8.190 nan 0.000 0.438 34 Q N 3.599 123.404 119.800 0.009 0.000 2.282 34 Q HA 0.608 4.948 4.340 -0.000 0.000 0.260 34 Q C -0.695 175.263 176.000 -0.069 0.000 0.964 34 Q CA -0.212 55.568 55.803 -0.039 0.000 0.880 34 Q CB 2.246 30.950 28.738 -0.057 0.000 1.286 34 Q HN 0.671 nan 8.270 nan 0.000 0.445 35 I N 3.249 123.760 120.570 -0.097 0.000 2.287 35 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 35 I C -0.169 175.830 176.117 -0.195 0.000 1.069 35 I CA -0.862 60.359 61.300 -0.130 0.000 1.237 35 I CB 0.126 38.061 38.000 -0.108 0.000 1.418 35 I HN 0.346 nan 8.210 nan 0.000 0.481 36 V N 2.501 122.226 119.914 -0.315 0.000 2.966 36 V HA 0.806 4.926 4.120 -0.000 0.000 0.317 36 V C -0.130 175.640 176.094 -0.540 0.000 1.070 36 V CA -0.351 61.686 62.300 -0.438 0.000 1.008 36 V CB 1.879 33.372 31.823 -0.549 0.000 1.070 36 V HN 0.655 nan 8.190 nan 0.000 0.457 37 S N 1.220 116.686 115.700 -0.390 0.000 2.536 37 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 37 S C -0.344 174.208 174.600 -0.080 0.000 1.134 37 S CA 0.120 58.189 58.200 -0.219 0.000 0.897 37 S CB 1.868 65.001 63.200 -0.112 0.000 1.094 37 S HN 1.676 nan 8.310 nan 0.000 0.473 38 T N 0.865 115.470 114.554 0.085 0.000 2.844 38 T HA 0.781 5.131 4.350 -0.000 0.000 0.274 38 T C 1.477 176.224 174.700 0.078 0.000 0.991 38 T CA -0.162 62.007 62.100 0.116 0.000 0.983 38 T CB 0.702 69.703 68.868 0.221 0.000 1.310 38 T HN 0.896 nan 8.240 nan 0.000 0.596 39 A N 0.318 123.175 122.820 0.063 0.000 1.930 39 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 39 A C 2.322 179.938 177.584 0.054 0.000 1.175 39 A CA 1.956 54.019 52.037 0.044 0.000 0.627 39 A CB -1.668 17.351 19.000 0.032 0.000 0.815 39 A HN 0.891 nan 8.150 nan 0.000 0.443 40 T N 0.092 114.687 114.554 0.069 0.000 2.770 40 T HA 0.040 4.390 4.350 -0.000 0.000 0.258 40 T C 1.098 175.851 174.700 0.089 0.000 1.039 40 T CA 1.288 63.428 62.100 0.066 0.000 1.143 40 T CB -0.178 68.722 68.868 0.054 0.000 0.866 40 T HN 0.827 nan 8.240 nan 0.000 0.428 41 Q N 0.066 119.953 119.800 0.145 0.000 2.882 41 Q HA 0.635 4.975 4.340 -0.000 0.000 0.315 41 Q C -1.642 174.523 176.000 0.275 0.000 1.004 41 Q CA -1.019 54.899 55.803 0.191 0.000 0.777 41 Q CB 1.529 30.376 28.738 0.182 0.000 1.506 41 Q HN 0.030 nan 8.270 nan 0.000 0.489 42 T N 0.963 115.694 114.554 0.296 0.000 2.893 42 T HA 0.763 5.113 4.350 -0.000 0.000 0.293 42 T C -1.062 173.877 174.700 0.398 0.000 1.027 42 T CA -0.464 61.756 62.100 0.199 0.000 0.988 42 T CB 0.791 69.695 68.868 0.060 0.000 1.043 42 T HN 0.566 nan 8.240 nan 0.000 0.461 43 F N -0.331 119.632 119.950 0.021 0.000 3.360 43 F HA 0.813 5.340 4.527 -0.000 0.000 0.327 43 F C -2.146 173.674 175.800 0.033 0.000 1.186 43 F CA -1.656 56.364 58.000 0.032 0.000 0.903 43 F CB 0.573 39.592 39.000 0.032 0.000 1.533 43 F HN 0.412 nan 8.300 nan 0.000 0.515 44 L N 0.782 122.111 121.223 0.175 0.000 2.279 44 L HA 0.979 5.319 4.340 -0.000 0.000 0.262 44 L C -0.730 176.229 176.870 0.148 0.000 1.019 44 L CA -1.293 53.590 54.840 0.070 0.000 0.823 44 L CB 1.910 44.038 42.059 0.116 0.000 1.358 44 L HN 1.001 nan 8.230 nan 0.000 0.432 45 A N -0.035 122.856 122.820 0.117 0.000 2.515 45 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 45 A C -1.033 176.657 177.584 0.177 0.000 1.059 45 A CA -0.411 51.748 52.037 0.204 0.000 0.698 45 A CB 1.953 21.075 19.000 0.204 0.000 1.289 45 A HN 0.562 nan 8.150 nan 0.000 0.404 46 T N 0.928 115.626 114.554 0.239 0.000 2.848 46 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 46 T C -0.663 174.203 174.700 0.277 0.000 0.995 46 T CA -0.238 61.993 62.100 0.218 0.000 0.970 46 T CB 0.900 69.896 68.868 0.214 0.000 0.976 46 T HN 0.708 nan 8.240 nan 0.000 0.441 47 C N 4.343 123.761 119.300 0.196 0.000 2.394 47 C HA 0.601 5.061 4.460 -0.000 0.000 0.362 47 C C 0.227 175.361 174.990 0.241 0.000 1.268 47 C CA -0.720 58.409 59.018 0.185 0.000 1.828 47 C CB -1.697 26.100 27.740 0.095 0.000 2.442 47 C HN 0.716 nan 8.230 nan 0.000 0.549 48 I N 4.309 125.113 120.570 0.389 0.000 2.499 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 48 I C -0.462 175.884 176.117 0.382 0.000 1.048 48 I CA -0.352 61.163 61.300 0.360 0.000 1.062 48 I CB 1.497 39.694 38.000 0.329 0.000 1.238 48 I HN 0.607 nan 8.210 nan 0.000 0.426 49 N N 4.868 123.690 118.700 0.204 0.000 2.725 49 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 49 N C 0.883 176.483 175.510 0.149 0.000 1.031 49 N CA 1.431 54.579 53.050 0.163 0.000 0.720 49 N CB -0.928 37.665 38.487 0.176 0.000 0.930 49 N HN 1.188 nan 8.380 nan 0.000 0.543 50 G N -3.306 105.556 108.800 0.102 0.000 2.212 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.266 50 G C 0.073 174.979 174.900 0.010 0.000 0.978 50 G CA 0.541 45.675 45.100 0.057 0.000 0.632 50 G HN 0.604 nan 8.290 nan 0.000 0.537 51 V N 0.164 120.061 119.914 -0.029 0.000 2.667 51 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 51 V C 0.685 176.541 176.094 -0.396 0.000 1.048 51 V CA -0.506 61.604 62.300 -0.317 0.000 0.928 51 V CB 1.868 33.242 31.823 -0.748 0.000 1.004 51 V HN 0.600 nan 8.190 nan 0.000 0.444 52 C N 5.584 124.710 119.300 -0.291 0.000 2.225 52 C HA 0.589 5.049 4.460 -0.000 0.000 0.328 52 C C -0.442 174.531 174.990 -0.029 0.000 1.187 52 C CA -0.934 58.065 59.018 -0.031 0.000 1.665 52 C CB -1.494 26.329 27.740 0.140 0.000 2.253 52 C HN 0.805 nan 8.230 nan 0.000 0.497 53 W N 4.130 125.542 121.300 0.186 0.000 2.448 53 W HA 0.661 5.321 4.660 -0.000 0.000 0.339 53 W C 0.669 177.280 176.519 0.152 0.000 1.124 53 W CA -0.205 57.211 57.345 0.118 0.000 1.262 53 W CB 1.316 30.817 29.460 0.069 0.000 1.251 53 W HN 0.654 nan 8.180 nan 0.000 0.597 54 T N -0.383 114.378 114.554 0.346 0.000 2.693 54 T HA 0.408 4.758 4.350 -0.000 0.000 0.304 54 T C -1.315 173.456 174.700 0.118 0.000 1.471 54 T CA -0.784 61.486 62.100 0.282 0.000 0.993 54 T CB 0.390 69.531 68.868 0.455 0.000 1.554 54 T HN 0.482 nan 8.240 nan 0.000 0.496 55 V N 2.349 122.256 119.914 -0.011 0.000 2.583 55 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 55 V C 1.128 177.049 176.094 -0.288 0.000 1.051 55 V CA -0.320 61.827 62.300 -0.255 0.000 1.010 55 V CB 0.494 31.895 31.823 -0.703 0.000 0.988 55 V HN 0.937 nan 8.190 nan 0.000 0.478 56 Y N 4.334 124.486 120.300 -0.247 0.000 2.224 56 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 56 Y C 2.508 178.310 175.900 -0.164 0.000 1.146 56 Y CA 2.388 60.394 58.100 -0.157 0.000 1.182 56 Y CB -0.202 38.214 38.460 -0.074 0.000 0.983 56 Y HN 0.917 nan 8.280 nan 0.000 0.524 57 H N -2.510 116.550 119.070 -0.017 0.000 2.545 57 H HA 0.083 4.639 4.556 -0.000 0.000 0.282 57 H C 1.866 177.007 175.328 -0.312 0.000 1.020 57 H CA 0.907 56.889 56.048 -0.110 0.000 1.243 57 H CB -0.310 29.418 29.762 -0.057 0.000 1.377 57 H HN 0.473 nan 8.280 nan 0.000 0.581 58 G N 0.445 108.857 108.800 -0.648 0.000 2.570 58 G HA2 0.155 4.115 3.960 -0.000 0.000 0.209 58 G HA3 0.155 4.115 3.960 -0.000 0.000 0.209 58 G C 1.803 176.307 174.900 -0.660 0.000 1.168 58 G CA 0.519 44.981 45.100 -1.063 0.000 0.831 58 G HN 0.509 nan 8.290 nan 0.000 0.564 59 A N -0.349 122.283 122.820 -0.315 0.000 1.943 59 A HA 0.510 4.830 4.320 -0.000 0.000 0.213 59 A C 1.916 179.421 177.584 -0.131 0.000 1.181 59 A CA 1.631 53.733 52.037 0.107 0.000 0.653 59 A CB -0.726 18.504 19.000 0.384 0.000 0.833 59 A HN 1.781 nan 8.150 nan 0.000 0.451 60 G N -0.953 107.542 108.800 -0.508 0.000 2.514 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 60 G C 0.817 175.375 174.900 -0.571 0.000 1.150 60 G CA 1.273 45.862 45.100 -0.852 0.000 0.959 60 G HN 1.301 nan 8.290 nan 0.000 0.556 61 T N -1.020 113.400 114.554 -0.223 0.000 3.105 61 T HA 0.460 4.810 4.350 -0.000 0.000 0.253 61 T C 1.059 175.789 174.700 0.051 0.000 1.047 61 T CA 0.708 62.796 62.100 -0.020 0.000 0.944 61 T CB 0.194 69.099 68.868 0.061 0.000 1.016 61 T HN 0.673 nan 8.240 nan 0.000 0.544 62 R N 1.389 121.934 120.500 0.075 0.000 2.758 62 R HA 0.218 4.558 4.340 -0.000 0.000 0.263 62 R C 0.329 176.842 176.300 0.355 0.000 1.010 62 R CA 0.331 56.536 56.100 0.176 0.000 1.114 62 R CB 0.226 30.635 30.300 0.182 0.000 0.985 62 R HN 0.167 nan 8.270 nan 0.000 0.439 63 T N 1.978 116.681 114.554 0.249 0.000 2.874 63 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 63 T C -0.144 174.561 174.700 0.008 0.000 0.994 63 T CA -0.602 61.643 62.100 0.243 0.000 1.015 63 T CB 0.594 69.518 68.868 0.093 0.000 1.028 63 T HN 0.400 nan 8.240 nan 0.000 0.523 64 I N 1.989 122.348 120.570 -0.352 0.000 2.460 64 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 64 I C 0.293 176.186 176.117 -0.373 0.000 0.989 64 I CA -0.912 59.966 61.300 -0.704 0.000 1.173 64 I CB 1.388 38.508 38.000 -1.467 0.000 1.338 64 I HN 0.744 nan 8.210 nan 0.000 0.456 65 A N 4.884 127.520 122.820 -0.307 0.000 2.346 65 A HA 0.651 4.971 4.320 -0.000 0.000 0.252 65 A C -0.249 177.227 177.584 -0.181 0.000 1.089 65 A CA 0.303 52.223 52.037 -0.195 0.000 0.797 65 A CB 0.466 19.372 19.000 -0.157 0.000 1.047 65 A HN 0.858 nan 8.150 nan 0.000 0.494 66 S N -0.268 115.357 115.700 -0.126 0.000 2.578 66 S HA 0.549 5.019 4.470 -0.000 0.000 0.272 66 S C -2.775 171.780 174.600 -0.075 0.000 1.145 66 S CA -0.630 57.508 58.200 -0.104 0.000 0.835 66 S CB 0.854 63.994 63.200 -0.100 0.000 1.104 66 S HN 0.258 nan 8.310 nan 0.000 0.458 67 P HA 0.065 nan 4.420 nan 0.000 0.223 67 P C 0.417 177.692 177.300 -0.042 0.000 1.144 67 P CA 1.003 64.073 63.100 -0.049 0.000 0.783 67 P CB 0.008 31.682 31.700 -0.044 0.000 0.771 68 K N -1.272 119.101 120.400 -0.044 0.000 2.373 68 K HA 0.424 4.744 4.320 -0.000 0.000 0.202 68 K C 0.640 177.218 176.600 -0.037 0.000 1.025 68 K CA 0.195 56.460 56.287 -0.036 0.000 1.115 68 K CB 0.677 33.157 32.500 -0.033 0.000 0.858 68 K HN 0.129 nan 8.250 nan 0.000 0.525 69 G N 2.838 111.611 108.800 -0.045 0.000 2.497 69 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 69 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 69 G C -3.112 171.756 174.900 -0.054 0.000 1.288 69 G CA -1.302 43.773 45.100 -0.043 0.000 0.899 69 G HN -0.134 nan 8.290 nan 0.000 0.608 70 P HA 0.373 nan 4.420 nan 0.000 0.264 70 P C 0.260 177.536 177.300 -0.040 0.000 1.193 70 P CA 0.374 63.441 63.100 -0.056 0.000 0.763 70 P CB 1.329 33.010 31.700 -0.032 0.000 0.810 71 V N 4.747 124.627 119.914 -0.056 0.000 2.417 71 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 71 V C 0.313 176.457 176.094 0.084 0.000 1.024 71 V CA -1.171 61.123 62.300 -0.010 0.000 0.861 71 V CB 0.762 32.565 31.823 -0.034 0.000 0.985 71 V HN 0.513 nan 8.190 nan 0.000 0.436 72 I N 3.215 123.848 120.570 0.105 0.000 3.004 72 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 72 I C 0.461 176.718 176.117 0.233 0.000 1.144 72 I CA -0.441 60.957 61.300 0.164 0.000 1.353 72 I CB 0.443 38.483 38.000 0.068 0.000 1.417 72 I HN 0.716 nan 8.210 nan 0.000 0.602 73 Q N 3.019 122.904 119.800 0.141 0.000 2.392 73 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 73 Q C 0.289 176.190 176.000 -0.164 0.000 1.003 73 Q CA 0.149 55.876 55.803 -0.125 0.000 0.888 73 Q CB 1.398 29.970 28.738 -0.278 0.000 1.260 73 Q HN 0.724 nan 8.270 nan 0.000 0.435 74 M N 0.734 120.155 119.600 -0.299 0.000 2.534 74 M HA 0.086 4.566 4.480 -0.000 0.000 0.263 74 M C -0.617 175.216 176.300 -0.778 0.000 1.152 74 M CA 0.826 55.795 55.300 -0.551 0.000 1.145 74 M CB 0.624 32.796 32.600 -0.713 0.000 1.333 74 M HN 0.496 nan 8.290 nan 0.000 0.477 75 Y N -0.818 119.401 120.300 -0.135 0.000 2.470 75 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 75 Y C -0.606 175.258 175.900 -0.060 0.000 1.021 75 Y CA -1.366 56.709 58.100 -0.042 0.000 1.025 75 Y CB 1.725 40.230 38.460 0.075 0.000 1.266 75 Y HN -0.257 nan 8.280 nan 0.000 0.448 76 T N 2.487 117.126 114.554 0.143 0.000 2.985 76 T HA 0.220 4.570 4.350 -0.000 0.000 0.315 76 T C -1.137 173.615 174.700 0.086 0.000 1.001 76 T CA -0.834 61.330 62.100 0.106 0.000 1.016 76 T CB 0.430 69.353 68.868 0.092 0.000 0.993 76 T HN 0.493 nan 8.240 nan 0.000 0.454 77 N N 3.375 122.118 118.700 0.071 0.000 2.776 77 N HA 0.217 4.957 4.740 -0.000 0.000 0.245 77 N C 1.076 176.516 175.510 -0.115 0.000 1.121 77 N CA -0.442 52.602 53.050 -0.009 0.000 0.852 77 N CB 0.941 39.438 38.487 0.017 0.000 1.142 77 N HN 0.274 nan 8.380 nan 0.000 0.514 78 V N 1.787 121.523 119.914 -0.296 0.000 2.343 78 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 78 V C 1.931 177.842 176.094 -0.305 0.000 1.051 78 V CA 2.018 63.953 62.300 -0.609 0.000 1.036 78 V CB -0.587 30.793 31.823 -0.739 0.000 0.654 78 V HN 0.588 nan 8.190 nan 0.000 0.451 79 D N 0.104 120.389 120.400 -0.191 0.000 2.116 79 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 79 D C 2.113 178.357 176.300 -0.092 0.000 0.998 79 D CA 1.619 55.545 54.000 -0.122 0.000 0.836 79 D CB -0.117 40.629 40.800 -0.091 0.000 0.951 79 D HN 0.533 nan 8.370 nan 0.000 0.449 80 Q N -0.649 119.102 119.800 -0.082 0.000 2.320 80 Q HA 0.052 4.392 4.340 -0.000 0.000 0.201 80 Q C -0.167 175.810 176.000 -0.038 0.000 0.910 80 Q CA 0.388 56.153 55.803 -0.063 0.000 0.946 80 Q CB 0.579 29.275 28.738 -0.070 0.000 1.062 80 Q HN 0.242 nan 8.270 nan 0.000 0.503 81 D N 0.279 120.660 120.400 -0.031 0.000 2.772 81 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 81 D C -1.414 174.922 176.300 0.060 0.000 1.143 81 D CA 0.460 54.487 54.000 0.046 0.000 0.700 81 D CB -0.833 40.016 40.800 0.083 0.000 1.076 81 D HN 0.189 nan 8.370 nan 0.000 0.430 82 L N 0.022 121.281 121.223 0.061 0.000 2.365 82 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 82 L C -0.836 176.125 176.870 0.151 0.000 1.000 82 L CA -0.843 54.051 54.840 0.090 0.000 0.819 82 L CB 2.086 44.161 42.059 0.028 0.000 1.284 82 L HN 0.098 nan 8.230 nan 0.000 0.418 83 V N 1.252 121.248 119.914 0.137 0.000 3.049 83 V HA 1.089 5.209 4.120 -0.000 0.000 0.309 83 V C -0.542 175.476 176.094 -0.127 0.000 1.148 83 V CA 0.148 62.429 62.300 -0.031 0.000 0.990 83 V CB 1.535 33.188 31.823 -0.283 0.000 1.039 83 V HN 1.070 nan 8.190 nan 0.000 0.430 84 G N 2.401 110.991 108.800 -0.350 0.000 2.706 84 G HA2 0.688 4.648 3.960 -0.000 0.000 0.297 84 G HA3 0.688 4.648 3.960 -0.000 0.000 0.297 84 G C -1.616 172.981 174.900 -0.505 0.000 1.403 84 G CA -0.637 44.139 45.100 -0.540 0.000 0.954 84 G HN 0.803 nan 8.290 nan 0.000 0.500 85 W N -0.077 121.081 121.300 -0.235 0.000 2.967 85 W HA 0.449 5.109 4.660 -0.000 0.000 0.342 85 W C -2.437 173.955 176.519 -0.212 0.000 1.162 85 W CA -1.877 55.358 57.345 -0.183 0.000 1.085 85 W CB 1.663 31.053 29.460 -0.116 0.000 1.460 85 W HN 0.266 nan 8.180 nan 0.000 0.584 86 P HA 0.091 nan 4.420 nan 0.000 0.271 86 P C -0.292 177.011 177.300 0.005 0.000 1.216 86 P CA 0.206 63.307 63.100 0.001 0.000 0.776 86 P CB 0.396 32.092 31.700 -0.008 0.000 0.881 87 A N 5.567 128.377 122.820 -0.017 0.000 2.566 87 A HA 0.199 4.519 4.320 -0.000 0.000 0.245 87 A C -1.489 176.079 177.584 -0.026 0.000 1.056 87 A CA -0.501 51.528 52.037 -0.013 0.000 0.757 87 A CB -1.241 17.757 19.000 -0.004 0.000 0.979 87 A HN 0.436 nan 8.150 nan 0.000 0.508 88 P HA 0.118 nan 4.420 nan 0.000 0.274 88 P C -0.542 176.729 177.300 -0.049 0.000 1.260 88 P CA -0.281 62.778 63.100 -0.068 0.000 0.793 88 P CB 0.469 32.106 31.700 -0.105 0.000 1.048 89 Q N -0.846 118.921 119.800 -0.053 0.000 2.352 89 Q HA 0.410 4.750 4.340 -0.000 0.000 0.260 89 Q C 1.021 176.998 176.000 -0.038 0.000 0.976 89 Q CA 0.700 56.479 55.803 -0.040 0.000 0.881 89 Q CB 0.069 28.782 28.738 -0.041 0.000 1.235 89 Q HN 0.854 nan 8.270 nan 0.000 0.419 90 G N 0.991 109.775 108.800 -0.027 0.000 2.132 90 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.228 90 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.228 90 G C -0.034 174.856 174.900 -0.018 0.000 1.000 90 G CA 0.233 45.319 45.100 -0.024 0.000 0.693 90 G HN 0.743 nan 8.290 nan 0.000 0.515 91 S N -1.074 114.618 115.700 -0.013 0.000 2.671 91 S HA 0.941 5.411 4.470 -0.000 0.000 0.299 91 S C -0.295 174.309 174.600 0.006 0.000 1.116 91 S CA -0.029 58.170 58.200 -0.002 0.000 0.912 91 S CB 2.379 65.579 63.200 -0.002 0.000 1.130 91 S HN 1.384 nan 8.310 nan 0.000 0.501 92 R N -0.064 120.447 120.500 0.017 0.000 2.740 92 R HA 0.743 5.083 4.340 -0.000 0.000 0.273 92 R C -1.208 175.114 176.300 0.036 0.000 0.998 92 R CA -0.729 55.384 56.100 0.022 0.000 0.900 92 R CB 1.353 31.664 30.300 0.018 0.000 1.223 92 R HN 0.502 nan 8.270 nan 0.000 0.466 93 S N 1.156 116.879 115.700 0.038 0.000 2.616 93 S HA 0.388 4.857 4.470 -0.000 0.000 0.277 93 S C -0.665 173.960 174.600 0.042 0.000 1.234 93 S CA -0.703 57.530 58.200 0.055 0.000 1.028 93 S CB 0.962 64.198 63.200 0.060 0.000 0.988 93 S HN 0.414 nan 8.310 nan 0.000 0.522 94 L N 2.547 123.804 121.223 0.057 0.000 2.343 94 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 94 L C 0.130 176.991 176.870 -0.015 0.000 1.056 94 L CA 0.191 55.050 54.840 0.033 0.000 0.804 94 L CB 1.271 43.370 42.059 0.067 0.000 1.203 94 L HN 0.583 nan 8.230 nan 0.000 0.440 95 T N 5.684 120.164 114.554 -0.123 0.000 2.856 95 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 95 T C -2.417 172.174 174.700 -0.181 0.000 0.980 95 T CA -0.888 61.067 62.100 -0.242 0.000 1.091 95 T CB 1.060 69.572 68.868 -0.593 0.000 0.936 95 T HN 0.442 nan 8.240 nan 0.000 0.503 96 P HA 0.147 nan 4.420 nan 0.000 0.270 96 P C -0.243 177.071 177.300 0.023 0.000 1.223 96 P CA -0.633 62.453 63.100 -0.024 0.000 0.785 96 P CB 0.420 32.108 31.700 -0.021 0.000 0.923 97 C N 2.230 121.577 119.300 0.077 0.000 2.593 97 C HA 0.349 4.809 4.460 -0.000 0.000 0.409 97 C C 1.396 176.441 174.990 0.092 0.000 1.304 97 C CA 0.743 59.841 59.018 0.133 0.000 2.007 97 C CB -1.057 26.738 27.740 0.093 0.000 2.614 97 C HN 0.760 nan 8.230 nan 0.000 0.585 98 T N 0.280 114.902 114.554 0.113 0.000 3.209 98 T HA 0.091 4.441 4.350 -0.000 0.000 0.295 98 T C 0.701 175.435 174.700 0.057 0.000 0.977 98 T CA 0.367 62.510 62.100 0.072 0.000 0.922 98 T CB -0.902 68.010 68.868 0.073 0.000 1.152 98 T HN 0.936 nan 8.240 nan 0.000 0.527 99 C N -0.177 119.155 119.300 0.053 0.000 3.070 99 C HA 0.717 5.177 4.460 -0.000 0.000 0.280 99 C C 2.113 177.118 174.990 0.025 0.000 1.264 99 C CA -0.133 58.904 59.018 0.031 0.000 1.690 99 C CB -1.142 26.607 27.740 0.015 0.000 2.049 99 C HN 0.826 nan 8.230 nan 0.000 0.636 100 G N 2.071 110.889 108.800 0.030 0.000 2.341 100 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.292 100 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.292 100 G C 0.112 175.025 174.900 0.021 0.000 1.021 100 G CA 0.800 45.916 45.100 0.028 0.000 0.905 100 G HN 0.991 nan 8.290 nan 0.000 0.508 101 S N -1.195 114.515 115.700 0.017 0.000 2.592 101 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 101 S C 1.479 176.078 174.600 -0.001 0.000 1.326 101 S CA 0.456 58.662 58.200 0.009 0.000 1.024 101 S CB 1.062 64.269 63.200 0.013 0.000 0.921 101 S HN 0.532 nan 8.310 nan 0.000 0.527 102 S N 1.812 117.506 115.700 -0.010 0.000 2.540 102 S HA 0.193 4.663 4.470 -0.000 0.000 0.218 102 S C -0.647 173.910 174.600 -0.071 0.000 0.977 102 S CA -0.372 57.814 58.200 -0.023 0.000 0.918 102 S CB 0.034 63.230 63.200 -0.008 0.000 0.806 102 S HN 0.688 nan 8.310 nan 0.000 0.496 103 D N 2.399 122.752 120.400 -0.079 0.000 2.479 103 D HA 0.352 4.992 4.640 -0.000 0.000 0.218 103 D C -0.672 175.466 176.300 -0.269 0.000 1.131 103 D CA -0.194 53.706 54.000 -0.167 0.000 0.916 103 D CB 0.850 41.616 40.800 -0.057 0.000 1.022 103 D HN 0.083 nan 8.370 nan 0.000 0.515 104 L N 1.760 122.742 121.223 -0.401 0.000 2.358 104 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 104 L C -0.589 175.858 176.870 -0.705 0.000 1.032 104 L CA -0.801 53.810 54.840 -0.381 0.000 0.805 104 L CB 0.581 42.460 42.059 -0.300 0.000 1.253 104 L HN 0.217 nan 8.230 nan 0.000 0.452 105 Y N 1.510 121.752 120.300 -0.096 0.000 2.332 105 Y HA 0.480 5.030 4.550 -0.000 0.000 0.325 105 Y C -0.424 175.421 175.900 -0.092 0.000 1.054 105 Y CA -0.541 57.514 58.100 -0.076 0.000 1.119 105 Y CB 1.668 40.098 38.460 -0.050 0.000 1.168 105 Y HN 0.360 nan 8.280 nan 0.000 0.439 106 L N 4.460 125.672 121.223 -0.017 0.000 2.305 106 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 106 L C -1.064 175.788 176.870 -0.031 0.000 1.085 106 L CA -0.687 54.105 54.840 -0.080 0.000 0.813 106 L CB 0.629 42.549 42.059 -0.231 0.000 1.157 106 L HN 0.441 nan 8.230 nan 0.000 0.436 107 V N 4.117 124.022 119.914 -0.014 0.000 2.370 107 V HA 0.348 4.468 4.120 -0.000 0.000 0.279 107 V C 0.656 176.740 176.094 -0.017 0.000 1.029 107 V CA -0.348 61.952 62.300 -0.001 0.000 0.870 107 V CB 1.275 33.111 31.823 0.022 0.000 0.984 107 V HN 0.930 nan 8.190 nan 0.000 0.451 108 T N 2.261 116.787 114.554 -0.048 0.000 2.810 108 T HA 0.294 4.644 4.350 -0.000 0.000 0.277 108 T C 1.145 175.804 174.700 -0.067 0.000 0.973 108 T CA -0.445 61.618 62.100 -0.062 0.000 0.949 108 T CB 0.724 69.504 68.868 -0.146 0.000 1.075 108 T HN 0.742 nan 8.240 nan 0.000 0.537 109 R N -0.358 120.058 120.500 -0.141 0.000 2.339 109 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 109 R C 0.904 176.958 176.300 -0.409 0.000 1.018 109 R CA 0.826 56.771 56.100 -0.259 0.000 1.036 109 R CB -0.495 29.616 30.300 -0.316 0.000 0.899 109 R HN 0.688 nan 8.270 nan 0.000 0.473 110 H N -0.074 118.958 119.070 -0.063 0.000 2.594 110 H HA 0.358 4.914 4.556 -0.000 0.000 0.279 110 H C 0.852 176.155 175.328 -0.042 0.000 1.042 110 H CA 0.319 56.335 56.048 -0.055 0.000 1.177 110 H CB 1.325 31.037 29.762 -0.083 0.000 1.524 110 H HN 0.381 nan 8.280 nan 0.000 0.537 111 A N 0.747 123.582 122.820 0.025 0.000 3.201 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.260 111 A C -0.016 177.583 177.584 0.026 0.000 1.222 111 A CA 0.786 52.836 52.037 0.020 0.000 1.124 111 A CB -1.688 17.328 19.000 0.027 0.000 1.155 111 A HN 0.344 nan 8.150 nan 0.000 0.924 112 D N -0.135 120.276 120.400 0.018 0.000 2.399 112 D HA 0.429 5.069 4.640 -0.000 0.000 0.241 112 D C 0.197 176.511 176.300 0.023 0.000 1.133 112 D CA 0.503 54.516 54.000 0.021 0.000 0.890 112 D CB 1.295 42.051 40.800 -0.074 0.000 1.201 112 D HN 0.327 nan 8.370 nan 0.000 0.432 113 V N 3.151 123.107 119.914 0.069 0.000 2.459 113 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 113 V C 0.338 176.508 176.094 0.127 0.000 1.029 113 V CA -0.710 61.641 62.300 0.085 0.000 0.874 113 V CB 1.601 33.471 31.823 0.079 0.000 0.985 113 V HN 0.339 nan 8.190 nan 0.000 0.438 114 I N 6.210 126.844 120.570 0.107 0.000 2.411 114 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 114 I C -2.637 173.499 176.117 0.032 0.000 1.012 114 I CA -2.001 59.350 61.300 0.086 0.000 1.119 114 I CB 2.509 40.534 38.000 0.042 0.000 1.261 114 I HN 0.397 nan 8.210 nan 0.000 0.448 115 P HA 0.147 nan 4.420 nan 0.000 0.271 115 P C -0.934 176.246 177.300 -0.200 0.000 1.220 115 P CA -0.002 62.994 63.100 -0.173 0.000 0.768 115 P CB 0.850 32.513 31.700 -0.063 0.000 0.848 116 V N 4.428 124.155 119.914 -0.311 0.000 2.709 116 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 116 V C -0.013 175.954 176.094 -0.213 0.000 1.062 116 V CA -0.768 61.409 62.300 -0.204 0.000 0.901 116 V CB 2.284 34.000 31.823 -0.177 0.000 1.003 116 V HN 0.336 nan 8.190 nan 0.000 0.425 117 R N 3.224 123.651 120.500 -0.121 0.000 2.265 117 R HA 0.460 4.800 4.340 -0.000 0.000 0.319 117 R C -0.070 176.211 176.300 -0.031 0.000 1.006 117 R CA -0.423 55.624 56.100 -0.088 0.000 0.880 117 R CB 0.748 31.014 30.300 -0.056 0.000 1.077 117 R HN 0.736 nan 8.270 nan 0.000 0.454 118 R N 3.253 123.744 120.500 -0.016 0.000 2.401 118 R HA 0.105 4.445 4.340 -0.000 0.000 0.299 118 R C -0.047 176.291 176.300 0.063 0.000 1.064 118 R CA -0.033 56.106 56.100 0.066 0.000 1.000 118 R CB 0.594 30.945 30.300 0.084 0.000 0.973 118 R HN 0.582 nan 8.270 nan 0.000 0.438 119 R N 2.405 122.956 120.500 0.086 0.000 2.437 119 R HA 0.278 4.618 4.340 -0.000 0.000 0.257 119 R C 0.124 176.449 176.300 0.041 0.000 0.927 119 R CA 0.259 56.389 56.100 0.050 0.000 1.078 119 R CB 1.423 31.747 30.300 0.040 0.000 1.161 119 R HN 0.865 nan 8.270 nan 0.000 0.529 120 G N -0.576 108.259 108.800 0.059 0.000 2.313 120 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.296 120 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.296 120 G C -0.292 174.603 174.900 -0.008 0.000 1.356 120 G CA -0.642 44.466 45.100 0.014 0.000 0.833 120 G HN -0.135 nan 8.290 nan 0.000 0.552 121 D N -0.246 120.116 120.400 -0.062 0.000 2.170 121 D HA -0.189 4.450 4.640 -0.000 0.000 0.193 121 D C 2.049 178.122 176.300 -0.377 0.000 1.004 121 D CA 2.363 56.294 54.000 -0.116 0.000 0.860 121 D CB 0.045 40.776 40.800 -0.117 0.000 0.931 121 D HN 0.569 nan 8.370 nan 0.000 0.448 122 S N -1.114 114.270 115.700 -0.526 0.000 2.843 122 S HA 0.327 4.797 4.470 -0.000 0.000 0.249 122 S C 0.128 174.245 174.600 -0.805 0.000 1.047 122 S CA -0.763 56.806 58.200 -1.051 0.000 1.042 122 S CB 1.243 64.106 63.200 -0.562 0.000 0.936 122 S HN 0.089 nan 8.310 nan 0.000 0.531 123 R N -0.143 120.160 120.500 -0.328 0.000 2.698 123 R HA 0.697 5.037 4.340 -0.000 0.000 0.275 123 R C -1.056 175.416 176.300 0.287 0.000 1.001 123 R CA -0.347 55.787 56.100 0.057 0.000 0.896 123 R CB 1.612 31.916 30.300 0.007 0.000 1.218 123 R HN 0.312 nan 8.270 nan 0.000 0.462 124 G N 0.700 109.660 108.800 0.267 0.000 2.733 124 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 124 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 124 G C -1.522 173.430 174.900 0.087 0.000 1.422 124 G CA -0.713 44.485 45.100 0.163 0.000 0.942 124 G HN 0.571 nan 8.290 nan 0.000 0.510 125 S N 1.220 116.941 115.700 0.035 0.000 2.462 125 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 125 S C 0.251 174.844 174.600 -0.012 0.000 1.144 125 S CA -0.825 57.385 58.200 0.017 0.000 1.088 125 S CB 1.396 64.602 63.200 0.011 0.000 1.009 125 S HN 0.588 nan 8.310 nan 0.000 0.484 126 L N 3.357 124.574 121.223 -0.009 0.000 2.485 126 L HA 0.098 4.438 4.340 -0.000 0.000 0.275 126 L C 1.445 178.299 176.870 -0.027 0.000 1.207 126 L CA -0.338 54.487 54.840 -0.025 0.000 0.855 126 L CB 0.063 42.118 42.059 -0.007 0.000 1.114 126 L HN 0.776 nan 8.230 nan 0.000 0.485 127 L N 1.330 122.530 121.223 -0.038 0.000 2.156 127 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 127 L C 0.556 177.415 176.870 -0.019 0.000 1.095 127 L CA 1.027 55.847 54.840 -0.032 0.000 0.770 127 L CB -0.104 41.933 42.059 -0.038 0.000 0.914 127 L HN 0.597 nan 8.230 nan 0.000 0.439 128 S N -0.469 115.221 115.700 -0.016 0.000 2.774 128 S HA 0.384 4.854 4.470 -0.000 0.000 0.297 128 S C -2.367 172.222 174.600 -0.018 0.000 1.143 128 S CA -1.005 57.184 58.200 -0.019 0.000 1.090 128 S CB 1.736 64.921 63.200 -0.025 0.000 1.019 128 S HN -0.131 nan 8.310 nan 0.000 0.482 129 P HA 0.199 nan 4.420 nan 0.000 0.265 129 P C -0.267 177.022 177.300 -0.018 0.000 1.187 129 P CA 0.116 63.213 63.100 -0.004 0.000 0.766 129 P CB 0.498 32.197 31.700 -0.001 0.000 0.820 130 R N 3.143 123.645 120.500 0.003 0.000 2.837 130 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 130 R C -2.485 173.835 176.300 0.033 0.000 0.993 130 R CA -2.239 53.848 56.100 -0.021 0.000 0.931 130 R CB 1.625 31.912 30.300 -0.021 0.000 1.206 130 R HN 0.336 nan 8.270 nan 0.000 0.474 131 P HA -0.053 nan 4.420 nan 0.000 0.267 131 P C 0.540 177.912 177.300 0.119 0.000 1.200 131 P CA -0.022 63.113 63.100 0.058 0.000 0.772 131 P CB 0.621 32.346 31.700 0.041 0.000 0.855 132 I N 3.262 123.897 120.570 0.107 0.000 2.315 132 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 132 I C 2.186 178.397 176.117 0.158 0.000 1.125 132 I CA 2.214 63.593 61.300 0.132 0.000 1.392 132 I CB -1.042 37.020 38.000 0.104 0.000 1.065 132 I HN 0.431 nan 8.210 nan 0.000 0.424 133 S N -0.391 115.396 115.700 0.144 0.000 2.383 133 S HA -0.324 4.146 4.470 -0.000 0.000 0.229 133 S C 2.217 176.942 174.600 0.208 0.000 1.030 133 S CA 1.526 59.817 58.200 0.152 0.000 1.002 133 S CB -1.436 61.837 63.200 0.122 0.000 0.829 133 S HN 0.609 nan 8.310 nan 0.000 0.467 134 Y N 1.624 121.966 120.300 0.071 0.000 2.274 134 Y HA 0.142 4.692 4.550 -0.000 0.000 0.290 134 Y C 1.653 177.628 175.900 0.126 0.000 1.145 134 Y CA 0.895 59.038 58.100 0.071 0.000 1.203 134 Y CB -0.237 38.244 38.460 0.036 0.000 0.984 134 Y HN 0.242 nan 8.280 nan 0.000 0.533 135 L N -0.040 121.296 121.223 0.188 0.000 2.607 135 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 135 L C 0.749 177.760 176.870 0.234 0.000 1.123 135 L CA 0.285 55.219 54.840 0.156 0.000 0.890 135 L CB -0.421 41.750 42.059 0.185 0.000 1.103 135 L HN -0.209 nan 8.230 nan 0.000 0.468 136 K N 1.304 121.823 120.400 0.199 0.000 2.447 136 K HA 0.213 4.533 4.320 -0.000 0.000 0.281 136 K C 0.998 177.702 176.600 0.172 0.000 1.031 136 K CA 0.899 57.297 56.287 0.185 0.000 1.019 136 K CB 0.143 32.736 32.500 0.156 0.000 0.918 136 K HN 0.298 nan 8.250 nan 0.000 0.476 137 G N 2.967 111.873 108.800 0.176 0.000 2.137 137 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 137 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 137 G C 0.403 175.404 174.900 0.169 0.000 1.002 137 G CA 0.511 45.709 45.100 0.164 0.000 0.702 137 G HN 0.542 nan 8.290 nan 0.000 0.515 138 S N -0.399 115.453 115.700 0.253 0.000 2.603 138 S HA 0.339 4.809 4.470 -0.000 0.000 0.232 138 S C 1.168 176.014 174.600 0.409 0.000 1.016 138 S CA 0.429 58.815 58.200 0.310 0.000 0.976 138 S CB 0.586 63.978 63.200 0.321 0.000 0.921 138 S HN 0.570 nan 8.310 nan 0.000 0.516 139 S N 1.421 117.252 115.700 0.218 0.000 2.546 139 S HA 0.395 4.865 4.470 -0.000 0.000 0.290 139 S C 1.403 176.100 174.600 0.161 0.000 1.290 139 S CA 0.824 59.008 58.200 -0.027 0.000 1.069 139 S CB 0.564 63.704 63.200 -0.101 0.000 0.846 139 S HN 0.741 nan 8.310 nan 0.000 0.495 140 G N 2.327 111.216 108.800 0.149 0.000 2.232 140 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 140 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 140 G C 0.419 175.457 174.900 0.230 0.000 0.996 140 G CA -0.222 45.004 45.100 0.210 0.000 0.626 140 G HN 1.111 nan 8.290 nan 0.000 0.509 141 G N 1.077 110.036 108.800 0.264 0.000 2.667 141 G HA2 0.554 4.514 3.960 -0.000 0.000 0.250 141 G HA3 0.554 4.514 3.960 -0.000 0.000 0.250 141 G C -1.914 173.106 174.900 0.201 0.000 1.212 141 G CA -0.038 45.193 45.100 0.220 0.000 0.874 141 G HN 0.396 nan 8.290 nan 0.000 0.561 142 P HA 0.334 nan 4.420 nan 0.000 0.285 142 P C -0.945 176.378 177.300 0.038 0.000 1.269 142 P CA -0.629 62.525 63.100 0.090 0.000 0.844 142 P CB 1.990 33.736 31.700 0.078 0.000 1.094 143 L N 3.032 124.240 121.223 -0.025 0.000 2.295 143 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 143 L C -0.190 176.634 176.870 -0.076 0.000 1.018 143 L CA -0.781 53.983 54.840 -0.126 0.000 0.841 143 L CB 0.909 42.744 42.059 -0.372 0.000 1.218 143 L HN 0.297 nan 8.230 nan 0.000 0.424 144 L N 3.425 124.656 121.223 0.013 0.000 2.360 144 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 144 L C 0.656 177.602 176.870 0.126 0.000 1.057 144 L CA -0.231 54.653 54.840 0.072 0.000 0.803 144 L CB 1.384 43.499 42.059 0.094 0.000 1.207 144 L HN 0.686 nan 8.230 nan 0.000 0.445 145 C N 0.783 120.144 119.300 0.101 0.000 2.365 145 C HA 0.535 4.995 4.460 -0.000 0.000 0.374 145 C C -1.151 173.928 174.990 0.148 0.000 1.318 145 C CA -1.312 57.771 59.018 0.109 0.000 2.239 145 C CB 0.461 28.226 27.740 0.041 0.000 2.144 145 C HN 0.756 nan 8.230 nan 0.000 0.581 146 P HA -0.003 nan 4.420 nan 0.000 0.221 146 P C 1.126 178.375 177.300 -0.084 0.000 1.145 146 P CA 2.412 65.550 63.100 0.064 0.000 0.795 146 P CB -0.126 31.613 31.700 0.066 0.000 0.775 147 A N -1.204 121.531 122.820 -0.142 0.000 2.275 147 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 147 A C 1.630 179.045 177.584 -0.282 0.000 1.201 147 A CA 0.570 52.429 52.037 -0.297 0.000 0.843 147 A CB -1.135 17.538 19.000 -0.546 0.000 0.873 147 A HN 0.223 nan 8.150 nan 0.000 0.492 148 G N -0.769 107.964 108.800 -0.110 0.000 2.153 148 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 148 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 148 G C -0.001 174.997 174.900 0.164 0.000 0.994 148 G CA 0.578 45.681 45.100 0.006 0.000 0.698 148 G HN 0.806 nan 8.290 nan 0.000 0.521 149 H N 0.201 119.279 119.070 0.013 0.000 2.487 149 H HA 0.561 5.117 4.556 -0.000 0.000 0.333 149 H C 0.856 176.192 175.328 0.012 0.000 1.114 149 H CA -0.639 55.418 56.048 0.015 0.000 1.310 149 H CB 1.417 31.188 29.762 0.015 0.000 1.462 149 H HN 0.465 nan 8.280 nan 0.000 0.516 150 A N 2.969 125.863 122.820 0.123 0.000 2.537 150 A HA 0.058 4.378 4.320 -0.000 0.000 0.260 150 A C 0.939 178.543 177.584 0.034 0.000 1.082 150 A CA -0.154 51.917 52.037 0.058 0.000 0.765 150 A CB -0.035 18.988 19.000 0.039 0.000 1.019 150 A HN 0.608 nan 8.150 nan 0.000 0.507 151 V N 2.782 122.690 119.914 -0.009 0.000 3.085 151 V HA 0.393 4.513 4.120 -0.000 0.000 0.245 151 V C 1.360 177.440 176.094 -0.023 0.000 1.114 151 V CA 1.523 63.801 62.300 -0.037 0.000 1.108 151 V CB -0.127 31.621 31.823 -0.124 0.000 0.798 151 V HN 1.221 nan 8.190 nan 0.000 0.471 152 G N -0.803 107.961 108.800 -0.060 0.000 2.488 152 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 152 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 152 G C -2.460 172.491 174.900 0.084 0.000 1.339 152 G CA -0.540 44.620 45.100 0.100 0.000 0.803 152 G HN -0.077 nan 8.290 nan 0.000 0.482 153 L N 0.622 121.959 121.223 0.191 0.000 2.349 153 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 153 L C -0.456 176.594 176.870 0.300 0.000 0.996 153 L CA -0.784 54.166 54.840 0.183 0.000 0.825 153 L CB 1.444 43.568 42.059 0.109 0.000 1.243 153 L HN 0.518 nan 8.230 nan 0.000 0.412 154 F N 4.249 124.278 119.950 0.132 0.000 2.539 154 F HA 0.032 4.559 4.527 -0.000 0.000 0.393 154 F C 1.313 177.210 175.800 0.163 0.000 1.032 154 F CA 0.723 58.816 58.000 0.156 0.000 1.120 154 F CB 0.204 39.271 39.000 0.111 0.000 1.014 154 F HN 0.636 nan 8.300 nan 0.000 0.546 155 R N 3.759 124.244 120.500 -0.024 0.000 2.055 155 R HA 0.474 4.814 4.340 -0.000 0.000 0.221 155 R C -0.368 175.725 176.300 -0.344 0.000 1.154 155 R CA 0.926 56.950 56.100 -0.126 0.000 0.975 155 R CB 0.092 30.407 30.300 0.024 0.000 0.869 155 R HN 0.684 nan 8.270 nan 0.000 0.437 156 A N -0.402 122.199 122.820 -0.365 0.000 2.594 156 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 156 A C -1.590 176.056 177.584 0.104 0.000 1.061 156 A CA -0.478 51.395 52.037 -0.274 0.000 0.689 156 A CB 1.305 20.227 19.000 -0.130 0.000 1.280 156 A HN 0.305 nan 8.150 nan 0.000 0.406 157 A N 0.783 123.740 122.820 0.229 0.000 2.363 157 A HA 0.582 4.902 4.320 -0.000 0.000 0.270 157 A C -0.169 177.520 177.584 0.175 0.000 1.121 157 A CA -0.232 52.022 52.037 0.362 0.000 0.800 157 A CB 0.137 19.359 19.000 0.371 0.000 1.052 157 A HN 1.481 nan 8.150 nan 0.000 0.493 158 V N 3.011 123.018 119.914 0.154 0.000 2.318 158 V HA 0.227 4.347 4.120 -0.000 0.000 0.271 158 V C -0.105 176.035 176.094 0.077 0.000 1.030 158 V CA -0.545 61.809 62.300 0.091 0.000 0.844 158 V CB -0.176 31.695 31.823 0.079 0.000 1.015 158 V HN 0.956 nan 8.190 nan 0.000 0.460 159 C N 3.167 122.504 119.300 0.062 0.000 2.391 159 C HA 0.740 5.200 4.460 -0.000 0.000 0.339 159 C C 0.711 175.722 174.990 0.036 0.000 1.205 159 C CA -0.564 58.486 59.018 0.053 0.000 1.937 159 C CB 1.221 28.994 27.740 0.056 0.000 2.341 159 C HN 0.775 nan 8.230 nan 0.000 0.516 160 T N 2.665 117.238 114.554 0.031 0.000 2.934 160 T HA 0.404 4.754 4.350 -0.000 0.000 0.328 160 T C -0.006 174.706 174.700 0.021 0.000 1.068 160 T CA -0.438 61.675 62.100 0.022 0.000 1.018 160 T CB 0.168 69.047 68.868 0.019 0.000 1.009 160 T HN 0.774 nan 8.240 nan 0.000 0.471 161 R N 1.995 122.506 120.500 0.019 0.000 3.336 161 R HA -0.226 4.114 4.340 -0.000 0.000 0.260 161 R C 1.182 177.495 176.300 0.022 0.000 1.032 161 R CA 0.618 56.729 56.100 0.018 0.000 0.693 161 R CB -2.169 28.139 30.300 0.013 0.000 1.134 161 R HN 1.208 nan 8.270 nan 0.000 0.433 162 G N -1.224 107.593 108.800 0.029 0.000 2.205 162 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 162 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 162 G C 0.035 174.960 174.900 0.042 0.000 0.980 162 G CA 0.142 45.264 45.100 0.036 0.000 0.632 162 G HN 0.693 nan 8.290 nan 0.000 0.533 163 V N 0.939 120.874 119.914 0.036 0.000 2.347 163 V HA 0.805 4.925 4.120 -0.000 0.000 0.280 163 V C 0.559 176.680 176.094 0.046 0.000 1.021 163 V CA 0.060 62.382 62.300 0.036 0.000 0.847 163 V CB 0.918 32.753 31.823 0.020 0.000 0.990 163 V HN 1.523 nan 8.190 nan 0.000 0.444 164 A N 6.218 129.076 122.820 0.063 0.000 2.395 164 A HA 0.449 4.768 4.320 -0.000 0.000 0.286 164 A C 0.791 178.408 177.584 0.055 0.000 1.193 164 A CA -0.156 51.928 52.037 0.077 0.000 0.852 164 A CB 0.040 19.106 19.000 0.110 0.000 1.118 164 A HN 0.969 nan 8.150 nan 0.000 0.524 165 K N 1.503 121.932 120.400 0.048 0.000 2.373 165 K HA 0.458 4.778 4.320 -0.000 0.000 0.200 165 K C 0.270 176.892 176.600 0.036 0.000 1.054 165 K CA 0.786 57.092 56.287 0.033 0.000 1.065 165 K CB 0.737 33.252 32.500 0.025 0.000 0.886 165 K HN 0.737 nan 8.250 nan 0.000 0.546 166 A N 0.910 123.765 122.820 0.058 0.000 2.610 166 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 166 A C -1.355 176.302 177.584 0.122 0.000 1.086 166 A CA -0.771 51.309 52.037 0.072 0.000 0.677 166 A CB 1.429 20.470 19.000 0.067 0.000 1.278 166 A HN -0.029 nan 8.150 nan 0.000 0.414 167 V N -1.595 118.417 119.914 0.163 0.000 2.962 167 V HA 0.847 4.967 4.120 -0.000 0.000 0.313 167 V C -1.407 174.881 176.094 0.323 0.000 1.099 167 V CA -0.844 61.636 62.300 0.300 0.000 0.971 167 V CB 2.026 34.002 31.823 0.255 0.000 1.028 167 V HN 0.723 nan 8.190 nan 0.000 0.430 168 D N 2.232 122.839 120.400 0.346 0.000 2.192 168 D HA 0.776 5.416 4.640 -0.000 0.000 0.246 168 D C -0.755 175.741 176.300 0.328 0.000 1.042 168 D CA 0.154 54.273 54.000 0.198 0.000 0.847 168 D CB 1.766 42.611 40.800 0.076 0.000 1.186 168 D HN 0.709 nan 8.370 nan 0.000 0.461 169 F N -0.085 119.934 119.950 0.115 0.000 2.643 169 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 169 F C -1.150 174.671 175.800 0.036 0.000 1.096 169 F CA -1.253 56.812 58.000 0.108 0.000 0.953 169 F CB 0.817 39.897 39.000 0.134 0.000 1.345 169 F HN 0.079 nan 8.300 nan 0.000 0.468 170 I N 2.940 123.633 120.570 0.205 0.000 2.297 170 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 170 I C -2.427 173.779 176.117 0.149 0.000 1.033 170 I CA -2.095 59.230 61.300 0.043 0.000 1.253 170 I CB 1.171 39.170 38.000 -0.001 0.000 1.396 170 I HN 0.318 nan 8.210 nan 0.000 0.476 171 P HA -0.049 nan 4.420 nan 0.000 0.266 171 P C 1.165 178.469 177.300 0.005 0.000 1.195 171 P CA -0.191 62.992 63.100 0.139 0.000 0.768 171 P CB 0.607 32.322 31.700 0.025 0.000 0.838 172 V N 0.922 120.838 119.914 0.004 0.000 2.568 172 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 172 V C 1.655 177.668 176.094 -0.135 0.000 1.072 172 V CA 1.748 63.986 62.300 -0.103 0.000 1.084 172 V CB -1.470 30.315 31.823 -0.063 0.000 0.676 172 V HN 0.366 nan 8.190 nan 0.000 0.469 173 E N 1.515 121.667 120.200 -0.080 0.000 2.085 173 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 173 E C 2.071 178.593 176.600 -0.130 0.000 0.994 173 E CA 1.667 58.016 56.400 -0.084 0.000 0.801 173 E CB -0.640 29.030 29.700 -0.050 0.000 0.743 173 E HN 0.682 nan 8.360 nan 0.000 0.453 174 N N -0.063 118.548 118.700 -0.148 0.000 2.069 174 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 174 N C 1.494 176.833 175.510 -0.285 0.000 1.031 174 N CA 0.855 53.797 53.050 -0.180 0.000 0.852 174 N CB -0.357 38.029 38.487 -0.169 0.000 1.018 174 N HN 0.058 nan 8.380 nan 0.000 0.423 175 L N 1.362 122.322 121.223 -0.438 0.000 1.989 175 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 175 L C 2.015 178.610 176.870 -0.458 0.000 1.071 175 L CA 1.608 55.972 54.840 -0.793 0.000 0.749 175 L CB -0.775 40.609 42.059 -1.124 0.000 0.890 175 L HN 0.264 nan 8.230 nan 0.000 0.431 176 E N -1.425 118.614 120.200 -0.269 0.000 2.204 176 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 176 E C 2.006 178.541 176.600 -0.107 0.000 0.990 176 E CA 1.487 57.808 56.400 -0.132 0.000 0.821 176 E CB -0.165 29.485 29.700 -0.084 0.000 0.750 176 E HN 0.470 nan 8.360 nan 0.000 0.477 177 T N 0.113 114.591 114.554 -0.126 0.000 2.851 177 T HA -0.075 4.275 4.350 -0.000 0.000 0.262 177 T C 1.999 176.644 174.700 -0.093 0.000 1.043 177 T CA 1.318 63.365 62.100 -0.087 0.000 1.140 177 T CB -0.188 68.632 68.868 -0.081 0.000 0.872 177 T HN 0.143 nan 8.240 nan 0.000 0.446 178 T N 2.267 116.730 114.554 -0.153 0.000 2.746 178 T HA 0.092 4.442 4.350 -0.000 0.000 0.267 178 T C 1.182 175.736 174.700 -0.244 0.000 1.039 178 T CA 0.786 62.790 62.100 -0.159 0.000 1.142 178 T CB -0.213 68.541 68.868 -0.191 0.000 0.866 178 T HN 0.288 nan 8.240 nan 0.000 0.444 179 M N 0.000 119.413 119.600 -0.312 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.146 55.300 -0.257 0.000 0.988 179 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411