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 2a4r_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 0.000 176.089 176.094 -0.009 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 30 E N 1.142 121.337 120.200 -0.007 0.000 2.227 30 E HA 0.713 5.063 4.350 -0.000 0.000 0.268 30 E C -0.094 176.503 176.600 -0.005 0.000 0.907 30 E CA -0.637 55.758 56.400 -0.008 0.000 0.786 30 E CB 2.710 32.407 29.700 -0.006 0.000 1.191 30 E HN 0.937 nan 8.360 nan 0.000 0.411 31 G N 0.982 109.778 108.800 -0.006 0.000 2.400 31 G HA2 0.252 4.212 3.960 -0.000 0.000 0.333 31 G HA3 0.252 4.212 3.960 -0.000 0.000 0.333 31 G C -0.037 174.868 174.900 0.007 0.000 1.143 31 G CA -0.334 44.765 45.100 -0.002 0.000 0.914 31 G HN 0.456 nan 8.290 nan 0.000 0.480 32 E N -0.313 119.896 120.200 0.016 0.000 2.276 32 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 32 E C 0.627 177.254 176.600 0.045 0.000 0.983 32 E CA 0.341 56.760 56.400 0.032 0.000 0.861 32 E CB 0.675 30.396 29.700 0.033 0.000 0.817 32 E HN 0.226 nan 8.360 nan 0.000 0.485 33 V N 2.036 121.969 119.914 0.032 0.000 2.417 33 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 33 V C -0.668 175.431 176.094 0.008 0.000 1.024 33 V CA -0.874 61.447 62.300 0.036 0.000 0.861 33 V CB 1.490 33.333 31.823 0.034 0.000 0.985 33 V HN 0.011 nan 8.190 nan 0.000 0.436 34 Q N 3.867 123.669 119.800 0.004 0.000 2.271 34 Q HA 0.594 4.934 4.340 -0.000 0.000 0.258 34 Q C -0.597 175.360 176.000 -0.072 0.000 0.936 34 Q CA -0.151 55.628 55.803 -0.040 0.000 0.909 34 Q CB 2.059 30.764 28.738 -0.054 0.000 1.253 34 Q HN 0.670 nan 8.270 nan 0.000 0.440 35 I N 3.483 123.994 120.570 -0.099 0.000 2.291 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 35 I C -0.063 175.933 176.117 -0.201 0.000 1.064 35 I CA -0.832 60.387 61.300 -0.135 0.000 1.269 35 I CB 0.176 38.106 38.000 -0.116 0.000 1.418 35 I HN 0.370 nan 8.210 nan 0.000 0.485 36 V N 2.626 122.344 119.914 -0.327 0.000 2.975 36 V HA 0.772 4.892 4.120 -0.000 0.000 0.318 36 V C -0.026 175.759 176.094 -0.516 0.000 1.077 36 V CA -0.289 61.746 62.300 -0.442 0.000 1.000 36 V CB 1.954 33.440 31.823 -0.561 0.000 1.066 36 V HN 0.654 nan 8.190 nan 0.000 0.452 37 S N 0.596 116.074 115.700 -0.370 0.000 2.541 37 S HA 0.727 5.197 4.470 -0.000 0.000 0.271 37 S C -0.478 174.076 174.600 -0.077 0.000 1.133 37 S CA -0.492 57.590 58.200 -0.198 0.000 0.876 37 S CB 1.965 65.105 63.200 -0.102 0.000 1.105 37 S HN 1.146 nan 8.310 nan 0.000 0.470 38 T N 0.458 115.057 114.554 0.076 0.000 2.888 38 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 38 T C 1.282 176.031 174.700 0.081 0.000 1.063 38 T CA 0.107 62.276 62.100 0.115 0.000 1.010 38 T CB 1.210 70.229 68.868 0.252 0.000 1.214 38 T HN 0.647 nan 8.240 nan 0.000 0.533 39 A N 0.922 123.777 122.820 0.058 0.000 1.892 39 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 39 A C 2.192 179.806 177.584 0.050 0.000 1.188 39 A CA 2.875 54.937 52.037 0.041 0.000 0.631 39 A CB -1.466 17.552 19.000 0.030 0.000 0.822 39 A HN 0.863 nan 8.150 nan 0.000 0.447 40 T N -0.363 114.228 114.554 0.063 0.000 2.639 40 T HA 0.004 4.354 4.350 -0.000 0.000 0.261 40 T C 1.066 175.814 174.700 0.081 0.000 1.053 40 T CA 1.398 63.534 62.100 0.060 0.000 1.158 40 T CB -0.195 68.703 68.868 0.050 0.000 0.863 40 T HN 0.797 nan 8.240 nan 0.000 0.413 41 Q N 0.286 120.164 119.800 0.129 0.000 2.687 41 Q HA 0.484 4.823 4.340 -0.000 0.000 0.305 41 Q C -1.338 174.822 176.000 0.267 0.000 1.006 41 Q CA -0.769 55.133 55.803 0.166 0.000 0.763 41 Q CB 1.652 30.480 28.738 0.150 0.000 1.506 41 Q HN 0.153 nan 8.270 nan 0.000 0.459 42 T N 0.432 115.128 114.554 0.236 0.000 2.888 42 T HA 0.805 5.155 4.350 -0.000 0.000 0.284 42 T C -1.012 173.875 174.700 0.311 0.000 1.017 42 T CA -0.275 61.918 62.100 0.154 0.000 1.022 42 T CB 0.442 69.322 68.868 0.021 0.000 1.013 42 T HN 0.475 nan 8.240 nan 0.000 0.465 43 F N 1.720 121.670 119.950 -0.000 0.000 3.523 43 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 43 F C -2.020 173.788 175.800 0.013 0.000 1.181 43 F CA -1.425 56.578 58.000 0.005 0.000 0.901 43 F CB 0.567 39.560 39.000 -0.012 0.000 1.586 43 F HN 0.442 nan 8.300 nan 0.000 0.520 44 L N 0.814 122.124 121.223 0.146 0.000 2.279 44 L HA 0.964 5.304 4.340 -0.000 0.000 0.262 44 L C -0.731 176.228 176.870 0.149 0.000 1.019 44 L CA -1.264 53.611 54.840 0.059 0.000 0.823 44 L CB 1.895 44.024 42.059 0.117 0.000 1.358 44 L HN 0.995 nan 8.230 nan 0.000 0.432 45 A N 0.020 122.910 122.820 0.117 0.000 2.515 45 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 45 A C -1.042 176.647 177.584 0.175 0.000 1.059 45 A CA -0.427 51.733 52.037 0.206 0.000 0.698 45 A CB 2.001 21.133 19.000 0.219 0.000 1.289 45 A HN 0.568 nan 8.150 nan 0.000 0.404 46 T N 0.907 115.601 114.554 0.233 0.000 2.879 46 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 46 T C -0.676 174.184 174.700 0.266 0.000 0.993 46 T CA -0.244 61.981 62.100 0.208 0.000 0.975 46 T CB 0.818 69.804 68.868 0.197 0.000 0.981 46 T HN 0.711 nan 8.240 nan 0.000 0.439 47 C N 4.420 123.830 119.300 0.184 0.000 2.394 47 C HA 0.603 5.063 4.460 -0.000 0.000 0.362 47 C C 0.276 175.396 174.990 0.217 0.000 1.268 47 C CA -0.681 58.443 59.018 0.177 0.000 1.828 47 C CB -1.762 26.033 27.740 0.091 0.000 2.442 47 C HN 0.723 nan 8.230 nan 0.000 0.549 48 I N 4.211 124.991 120.570 0.349 0.000 2.534 48 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 48 I C -0.373 175.952 176.117 0.347 0.000 1.077 48 I CA -0.341 61.145 61.300 0.310 0.000 1.051 48 I CB 1.610 39.779 38.000 0.281 0.000 1.234 48 I HN 0.605 nan 8.210 nan 0.000 0.425 49 N N 4.505 123.318 118.700 0.188 0.000 2.735 49 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 49 N C 0.835 176.429 175.510 0.140 0.000 1.083 49 N CA 1.491 54.635 53.050 0.157 0.000 0.703 49 N CB -1.026 37.573 38.487 0.187 0.000 1.005 49 N HN 1.189 nan 8.380 nan 0.000 0.550 50 G N -3.132 105.728 108.800 0.099 0.000 2.162 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 50 G C -0.048 174.859 174.900 0.012 0.000 0.976 50 G CA 0.449 45.582 45.100 0.055 0.000 0.655 50 G HN 0.597 nan 8.290 nan 0.000 0.533 51 V N 0.034 119.930 119.914 -0.029 0.000 2.604 51 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 51 V C 0.593 176.461 176.094 -0.377 0.000 1.043 51 V CA -0.558 61.553 62.300 -0.314 0.000 0.888 51 V CB 1.873 33.252 31.823 -0.740 0.000 0.995 51 V HN 0.573 nan 8.190 nan 0.000 0.429 52 C N 6.324 125.477 119.300 -0.245 0.000 2.227 52 C HA 0.561 5.021 4.460 -0.000 0.000 0.333 52 C C -0.363 174.624 174.990 -0.006 0.000 1.145 52 C CA -0.925 58.095 59.018 0.003 0.000 1.643 52 C CB -1.479 26.357 27.740 0.159 0.000 2.185 52 C HN 0.808 nan 8.230 nan 0.000 0.497 53 W N 4.184 125.584 121.300 0.167 0.000 2.448 53 W HA 0.644 5.304 4.660 -0.000 0.000 0.339 53 W C 0.698 177.295 176.519 0.129 0.000 1.124 53 W CA -0.173 57.231 57.345 0.097 0.000 1.262 53 W CB 1.241 30.735 29.460 0.057 0.000 1.251 53 W HN 0.642 nan 8.180 nan 0.000 0.597 54 T N -0.317 114.430 114.554 0.322 0.000 2.665 54 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 54 T C -1.418 173.362 174.700 0.133 0.000 1.334 54 T CA -0.781 61.480 62.100 0.268 0.000 1.011 54 T CB 0.459 69.579 68.868 0.420 0.000 1.573 54 T HN 0.459 nan 8.240 nan 0.000 0.492 55 V N 2.446 122.375 119.914 0.025 0.000 2.498 55 V HA 0.455 4.575 4.120 -0.000 0.000 0.279 55 V C 1.121 177.097 176.094 -0.197 0.000 1.048 55 V CA -0.422 61.789 62.300 -0.148 0.000 0.967 55 V CB 0.458 31.998 31.823 -0.471 0.000 0.988 55 V HN 0.934 nan 8.190 nan 0.000 0.473 56 Y N 4.677 124.890 120.300 -0.146 0.000 2.256 56 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 56 Y C 2.450 178.285 175.900 -0.107 0.000 1.155 56 Y CA 2.454 60.494 58.100 -0.101 0.000 1.203 56 Y CB -0.141 38.298 38.460 -0.036 0.000 0.980 56 Y HN 0.925 nan 8.280 nan 0.000 0.530 57 H N -2.500 116.566 119.070 -0.007 0.000 2.563 57 H HA 0.112 4.668 4.556 -0.000 0.000 0.272 57 H C 1.706 176.852 175.328 -0.303 0.000 1.005 57 H CA 0.927 56.913 56.048 -0.104 0.000 1.171 57 H CB -0.176 29.547 29.762 -0.066 0.000 1.351 57 H HN 0.471 nan 8.280 nan 0.000 0.602 58 G N 0.064 108.452 108.800 -0.687 0.000 2.828 58 G HA2 0.218 4.178 3.960 -0.000 0.000 0.201 58 G HA3 0.218 4.178 3.960 -0.000 0.000 0.201 58 G C 1.672 176.231 174.900 -0.567 0.000 1.102 58 G CA 0.416 44.863 45.100 -1.088 0.000 0.815 58 G HN 0.491 nan 8.290 nan 0.000 0.590 59 A N -0.283 122.371 122.820 -0.277 0.000 1.997 59 A HA 0.530 4.850 4.320 -0.000 0.000 0.212 59 A C 1.945 179.432 177.584 -0.163 0.000 1.178 59 A CA 1.536 53.619 52.037 0.076 0.000 0.698 59 A CB -0.637 18.550 19.000 0.311 0.000 0.842 59 A HN 1.731 nan 8.150 nan 0.000 0.458 60 G N -0.596 107.878 108.800 -0.544 0.000 2.536 60 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 60 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 60 G C 0.819 175.340 174.900 -0.632 0.000 1.152 60 G CA 1.518 46.012 45.100 -1.011 0.000 0.970 60 G HN 1.331 nan 8.290 nan 0.000 0.549 61 T N -1.149 113.248 114.554 -0.260 0.000 3.134 61 T HA 0.503 4.853 4.350 -0.000 0.000 0.260 61 T C 0.975 175.704 174.700 0.048 0.000 1.027 61 T CA 0.730 62.811 62.100 -0.031 0.000 0.913 61 T CB 0.305 69.206 68.868 0.056 0.000 1.046 61 T HN 0.694 nan 8.240 nan 0.000 0.553 62 R N 1.326 121.866 120.500 0.068 0.000 2.817 62 R HA 0.238 4.578 4.340 -0.000 0.000 0.264 62 R C 0.346 176.843 176.300 0.328 0.000 1.009 62 R CA 0.343 56.539 56.100 0.160 0.000 1.133 62 R CB 0.217 30.616 30.300 0.166 0.000 1.013 62 R HN 0.231 nan 8.270 nan 0.000 0.453 63 T N 1.726 116.418 114.554 0.229 0.000 2.927 63 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 63 T C -0.165 174.521 174.700 -0.024 0.000 0.998 63 T CA -0.741 61.494 62.100 0.225 0.000 1.019 63 T CB 0.621 69.541 68.868 0.088 0.000 1.061 63 T HN 0.442 nan 8.240 nan 0.000 0.518 64 I N 2.500 122.833 120.570 -0.394 0.000 2.392 64 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 64 I C 0.322 176.207 176.117 -0.386 0.000 0.985 64 I CA -0.920 59.946 61.300 -0.724 0.000 1.221 64 I CB 1.274 38.377 38.000 -1.496 0.000 1.366 64 I HN 0.796 nan 8.210 nan 0.000 0.467 65 A N 5.341 127.972 122.820 -0.314 0.000 2.407 65 A HA 0.555 4.875 4.320 -0.000 0.000 0.248 65 A C -0.131 177.340 177.584 -0.190 0.000 1.082 65 A CA 0.262 52.178 52.037 -0.202 0.000 0.785 65 A CB 0.268 19.170 19.000 -0.164 0.000 1.020 65 A HN 0.806 nan 8.150 nan 0.000 0.489 66 S N 1.128 116.748 115.700 -0.134 0.000 2.596 66 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 66 S C -2.643 171.909 174.600 -0.080 0.000 1.155 66 S CA -0.843 57.291 58.200 -0.111 0.000 0.827 66 S CB 1.130 64.266 63.200 -0.105 0.000 1.130 66 S HN 0.261 nan 8.310 nan 0.000 0.467 67 P HA 0.147 nan 4.420 nan 0.000 0.225 67 P C 0.518 177.791 177.300 -0.045 0.000 1.148 67 P CA 0.882 63.950 63.100 -0.052 0.000 0.779 67 P CB 0.057 31.729 31.700 -0.046 0.000 0.780 68 K N -1.448 118.924 120.400 -0.047 0.000 2.358 68 K HA 0.383 4.703 4.320 -0.000 0.000 0.197 68 K C 0.731 177.308 176.600 -0.040 0.000 1.025 68 K CA 0.264 56.528 56.287 -0.039 0.000 1.104 68 K CB 0.540 33.018 32.500 -0.036 0.000 0.855 68 K HN 0.140 nan 8.250 nan 0.000 0.531 69 G N 2.355 111.125 108.800 -0.049 0.000 2.381 69 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.672 69 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.672 69 G C -3.094 171.770 174.900 -0.060 0.000 1.324 69 G CA -1.308 43.763 45.100 -0.048 0.000 0.975 69 G HN -0.169 nan 8.290 nan 0.000 0.593 70 P HA 0.351 nan 4.420 nan 0.000 0.263 70 P C 0.186 177.457 177.300 -0.048 0.000 1.195 70 P CA 0.399 63.461 63.100 -0.063 0.000 0.762 70 P CB 1.298 32.976 31.700 -0.037 0.000 0.799 71 V N 5.350 125.221 119.914 -0.071 0.000 2.417 71 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 71 V C 0.290 176.420 176.094 0.059 0.000 1.024 71 V CA -1.168 61.116 62.300 -0.027 0.000 0.861 71 V CB 0.695 32.488 31.823 -0.051 0.000 0.985 71 V HN 0.469 nan 8.190 nan 0.000 0.436 72 I N 3.558 124.188 120.570 0.100 0.000 2.945 72 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 72 I C 0.441 176.720 176.117 0.270 0.000 1.093 72 I CA -0.470 60.937 61.300 0.178 0.000 1.336 72 I CB 0.406 38.452 38.000 0.077 0.000 1.435 72 I HN 0.685 nan 8.210 nan 0.000 0.593 73 Q N 3.003 122.923 119.800 0.200 0.000 2.364 73 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 73 Q C 0.280 176.194 176.000 -0.144 0.000 0.999 73 Q CA 0.121 55.871 55.803 -0.087 0.000 0.886 73 Q CB 1.345 29.910 28.738 -0.289 0.000 1.243 73 Q HN 0.717 nan 8.270 nan 0.000 0.415 74 M N 0.869 120.301 119.600 -0.280 0.000 2.486 74 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 74 M C -0.610 175.214 176.300 -0.793 0.000 1.125 74 M CA 0.946 55.914 55.300 -0.553 0.000 1.144 74 M CB 0.617 32.775 32.600 -0.736 0.000 1.353 74 M HN 0.511 nan 8.290 nan 0.000 0.466 75 Y N -1.185 119.043 120.300 -0.120 0.000 2.492 75 Y HA 0.452 5.002 4.550 -0.000 0.000 0.346 75 Y C -0.591 175.283 175.900 -0.044 0.000 0.997 75 Y CA -1.349 56.733 58.100 -0.031 0.000 1.025 75 Y CB 1.685 40.191 38.460 0.078 0.000 1.263 75 Y HN -0.275 nan 8.280 nan 0.000 0.454 76 T N 2.554 117.197 114.554 0.149 0.000 2.937 76 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 76 T C -1.240 173.515 174.700 0.091 0.000 0.991 76 T CA -0.932 61.237 62.100 0.114 0.000 0.990 76 T CB 0.914 69.846 68.868 0.106 0.000 0.991 76 T HN 0.541 nan 8.240 nan 0.000 0.440 77 N N 3.292 122.028 118.700 0.061 0.000 2.690 77 N HA 0.178 4.918 4.740 -0.000 0.000 0.255 77 N C 0.992 176.409 175.510 -0.154 0.000 1.195 77 N CA -0.333 52.703 53.050 -0.023 0.000 0.790 77 N CB 1.008 39.508 38.487 0.022 0.000 1.216 77 N HN 0.306 nan 8.380 nan 0.000 0.528 78 V N 1.247 120.943 119.914 -0.364 0.000 2.392 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 78 V C 1.962 177.858 176.094 -0.330 0.000 1.059 78 V CA 2.033 63.925 62.300 -0.681 0.000 1.051 78 V CB -0.470 30.911 31.823 -0.737 0.000 0.658 78 V HN 0.562 nan 8.190 nan 0.000 0.455 79 D N 0.256 120.539 120.400 -0.196 0.000 2.084 79 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 79 D C 2.176 178.423 176.300 -0.089 0.000 0.990 79 D CA 1.581 55.508 54.000 -0.121 0.000 0.826 79 D CB -0.164 40.584 40.800 -0.087 0.000 0.971 79 D HN 0.518 nan 8.370 nan 0.000 0.453 80 Q N -0.597 119.158 119.800 -0.074 0.000 2.444 80 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 80 Q C -0.071 175.919 176.000 -0.017 0.000 0.948 80 Q CA 0.535 56.309 55.803 -0.048 0.000 0.946 80 Q CB 0.429 29.137 28.738 -0.050 0.000 1.027 80 Q HN 0.223 nan 8.270 nan 0.000 0.513 81 D N -0.129 120.261 120.400 -0.017 0.000 2.870 81 D HA -0.182 4.458 4.640 -0.000 0.000 0.228 81 D C -1.442 174.919 176.300 0.102 0.000 1.147 81 D CA 0.436 54.480 54.000 0.073 0.000 0.757 81 D CB -0.929 39.938 40.800 0.111 0.000 1.091 81 D HN 0.168 nan 8.370 nan 0.000 0.429 82 L N 0.360 121.631 121.223 0.080 0.000 2.325 82 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 82 L C -0.513 176.460 176.870 0.172 0.000 1.004 82 L CA -0.799 54.111 54.840 0.117 0.000 0.823 82 L CB 1.804 43.897 42.059 0.058 0.000 1.236 82 L HN 0.032 nan 8.230 nan 0.000 0.415 83 V N 1.774 121.775 119.914 0.146 0.000 3.001 83 V HA 1.101 5.220 4.120 -0.000 0.000 0.314 83 V C -0.388 175.649 176.094 -0.094 0.000 1.099 83 V CA 0.026 62.316 62.300 -0.016 0.000 0.989 83 V CB 1.711 33.382 31.823 -0.254 0.000 1.040 83 V HN 0.984 nan 8.190 nan 0.000 0.434 84 G N 2.403 111.005 108.800 -0.330 0.000 2.760 84 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 84 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 84 G C -1.514 173.108 174.900 -0.463 0.000 1.427 84 G CA -0.579 44.215 45.100 -0.509 0.000 1.109 84 G HN 0.783 nan 8.290 nan 0.000 0.553 85 W N 1.168 122.344 121.300 -0.206 0.000 2.736 85 W HA 0.479 5.139 4.660 -0.000 0.000 0.355 85 W C -2.141 174.257 176.519 -0.203 0.000 1.102 85 W CA -2.053 55.191 57.345 -0.168 0.000 1.164 85 W CB 2.019 31.415 29.460 -0.107 0.000 1.422 85 W HN 0.297 nan 8.180 nan 0.000 0.572 86 P HA 0.128 nan 4.420 nan 0.000 0.271 86 P C -0.215 177.092 177.300 0.013 0.000 1.216 86 P CA 0.106 63.209 63.100 0.004 0.000 0.776 86 P CB 0.575 32.271 31.700 -0.008 0.000 0.881 87 A N 5.950 128.764 122.820 -0.010 0.000 2.584 87 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 87 A C -1.292 176.279 177.584 -0.021 0.000 1.043 87 A CA -0.476 51.557 52.037 -0.006 0.000 0.756 87 A CB -1.415 17.585 19.000 0.000 0.000 0.963 87 A HN 0.484 nan 8.150 nan 0.000 0.511 88 P HA 0.143 nan 4.420 nan 0.000 0.286 88 P C -0.454 176.817 177.300 -0.047 0.000 1.293 88 P CA -0.353 62.708 63.100 -0.065 0.000 0.770 88 P CB 0.484 32.125 31.700 -0.099 0.000 1.206 89 Q N -1.526 118.242 119.800 -0.054 0.000 2.306 89 Q HA 0.403 4.743 4.340 -0.000 0.000 0.241 89 Q C 0.898 176.875 176.000 -0.039 0.000 0.948 89 Q CA 0.262 56.040 55.803 -0.042 0.000 0.886 89 Q CB 0.321 29.032 28.738 -0.044 0.000 1.227 89 Q HN 0.855 nan 8.270 nan 0.000 0.457 90 G N 1.005 109.788 108.800 -0.029 0.000 2.153 90 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 90 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 90 G C 0.068 174.955 174.900 -0.021 0.000 0.994 90 G CA 0.512 45.597 45.100 -0.025 0.000 0.698 90 G HN 0.690 nan 8.290 nan 0.000 0.521 91 S N -1.034 114.656 115.700 -0.017 0.000 2.689 91 S HA 0.933 5.403 4.470 -0.000 0.000 0.306 91 S C -0.237 174.363 174.600 0.000 0.000 1.104 91 S CA -0.059 58.137 58.200 -0.007 0.000 0.973 91 S CB 2.214 65.411 63.200 -0.005 0.000 1.121 91 S HN 1.283 nan 8.310 nan 0.000 0.523 92 R N 0.059 120.564 120.500 0.009 0.000 2.668 92 R HA 0.675 5.015 4.340 -0.000 0.000 0.272 92 R C -1.263 175.051 176.300 0.023 0.000 1.019 92 R CA -0.697 55.410 56.100 0.011 0.000 0.894 92 R CB 1.303 31.607 30.300 0.006 0.000 1.228 92 R HN 0.498 nan 8.270 nan 0.000 0.460 93 S N 1.714 117.429 115.700 0.025 0.000 2.586 93 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 93 S C -0.423 174.188 174.600 0.019 0.000 1.281 93 S CA -0.672 57.552 58.200 0.040 0.000 1.035 93 S CB 0.822 64.053 63.200 0.051 0.000 0.962 93 S HN 0.408 nan 8.310 nan 0.000 0.512 94 L N 2.704 123.946 121.223 0.032 0.000 2.357 94 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 94 L C 0.174 177.018 176.870 -0.044 0.000 1.080 94 L CA 0.240 55.079 54.840 -0.003 0.000 0.803 94 L CB 1.182 43.261 42.059 0.033 0.000 1.174 94 L HN 0.601 nan 8.230 nan 0.000 0.443 95 T N 5.388 119.846 114.554 -0.160 0.000 2.845 95 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 95 T C -2.431 172.172 174.700 -0.162 0.000 0.980 95 T CA -1.003 60.945 62.100 -0.252 0.000 1.071 95 T CB 1.121 69.614 68.868 -0.626 0.000 0.941 95 T HN 0.425 nan 8.240 nan 0.000 0.487 96 P HA 0.155 nan 4.420 nan 0.000 0.272 96 P C -0.195 177.171 177.300 0.110 0.000 1.230 96 P CA -0.631 62.478 63.100 0.015 0.000 0.788 96 P CB 0.433 32.138 31.700 0.007 0.000 0.949 97 C N 2.195 121.563 119.300 0.115 0.000 2.601 97 C HA 0.343 4.803 4.460 -0.000 0.000 0.409 97 C C 1.416 176.463 174.990 0.095 0.000 1.293 97 C CA 0.820 59.921 59.018 0.138 0.000 2.101 97 C CB -1.008 26.773 27.740 0.069 0.000 2.639 97 C HN 0.769 nan 8.230 nan 0.000 0.592 98 T N -0.049 114.557 114.554 0.087 0.000 3.262 98 T HA 0.077 4.426 4.350 -0.000 0.000 0.300 98 T C 0.649 175.361 174.700 0.021 0.000 0.959 98 T CA 0.394 62.526 62.100 0.054 0.000 0.936 98 T CB -0.919 67.990 68.868 0.069 0.000 1.169 98 T HN 0.941 nan 8.240 nan 0.000 0.532 99 C N 0.176 119.477 119.300 0.001 0.000 3.038 99 C HA 0.742 5.202 4.460 -0.000 0.000 0.279 99 C C 2.349 177.338 174.990 -0.002 0.000 1.276 99 C CA -0.101 58.909 59.018 -0.013 0.000 1.697 99 C CB -1.189 26.525 27.740 -0.044 0.000 2.032 99 C HN 0.807 nan 8.230 nan 0.000 0.636 100 G N 1.756 110.561 108.800 0.009 0.000 2.200 100 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 100 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 100 G C 0.340 175.247 174.900 0.013 0.000 0.986 100 G CA 0.894 46.003 45.100 0.015 0.000 0.677 100 G HN 1.065 nan 8.290 nan 0.000 0.532 101 S N -0.174 115.529 115.700 0.006 0.000 2.563 101 S HA 0.419 4.889 4.470 -0.000 0.000 0.284 101 S C 1.588 176.191 174.600 0.004 0.000 1.331 101 S CA 0.864 59.067 58.200 0.006 0.000 1.047 101 S CB 0.603 63.809 63.200 0.009 0.000 0.859 101 S HN 1.383 nan 8.310 nan 0.000 0.514 102 S N 1.877 117.576 115.700 -0.002 0.000 2.568 102 S HA 0.262 4.732 4.470 -0.000 0.000 0.232 102 S C -0.463 174.106 174.600 -0.051 0.000 0.975 102 S CA -0.586 57.610 58.200 -0.008 0.000 0.949 102 S CB 0.057 63.261 63.200 0.006 0.000 0.829 102 S HN 0.696 nan 8.310 nan 0.000 0.479 103 D N 2.598 122.960 120.400 -0.065 0.000 2.479 103 D HA 0.352 4.992 4.640 -0.000 0.000 0.218 103 D C -0.579 175.564 176.300 -0.263 0.000 1.131 103 D CA -0.243 53.663 54.000 -0.156 0.000 0.916 103 D CB 0.919 41.681 40.800 -0.064 0.000 1.022 103 D HN 0.196 nan 8.370 nan 0.000 0.515 104 L N 1.631 122.648 121.223 -0.343 0.000 2.431 104 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 104 L C -0.429 176.051 176.870 -0.649 0.000 1.098 104 L CA -0.607 54.041 54.840 -0.320 0.000 0.800 104 L CB 0.186 42.106 42.059 -0.232 0.000 1.210 104 L HN 0.230 nan 8.230 nan 0.000 0.465 105 Y N 0.901 121.151 120.300 -0.084 0.000 2.330 105 Y HA 0.469 5.019 4.550 -0.000 0.000 0.324 105 Y C -0.560 175.284 175.900 -0.093 0.000 1.093 105 Y CA -0.721 57.339 58.100 -0.067 0.000 1.103 105 Y CB 1.711 40.146 38.460 -0.042 0.000 1.183 105 Y HN 0.327 nan 8.280 nan 0.000 0.433 106 L N 4.374 125.591 121.223 -0.009 0.000 2.312 106 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 106 L C -1.063 175.787 176.870 -0.033 0.000 1.070 106 L CA -0.409 54.377 54.840 -0.091 0.000 0.805 106 L CB 0.959 42.870 42.059 -0.246 0.000 1.174 106 L HN 0.407 nan 8.230 nan 0.000 0.434 107 V N 3.950 123.847 119.914 -0.029 0.000 2.398 107 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 107 V C 0.526 176.608 176.094 -0.020 0.000 1.026 107 V CA -0.208 62.089 62.300 -0.005 0.000 0.868 107 V CB 1.300 33.132 31.823 0.014 0.000 0.982 107 V HN 0.964 nan 8.190 nan 0.000 0.443 108 T N 1.798 116.331 114.554 -0.036 0.000 2.849 108 T HA 0.332 4.682 4.350 -0.000 0.000 0.276 108 T C 1.137 175.804 174.700 -0.055 0.000 0.971 108 T CA -0.444 61.630 62.100 -0.044 0.000 0.949 108 T CB 0.872 69.673 68.868 -0.113 0.000 1.093 108 T HN 0.748 nan 8.240 nan 0.000 0.545 109 R N -0.354 120.074 120.500 -0.121 0.000 2.328 109 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 109 R C 0.885 176.961 176.300 -0.373 0.000 1.056 109 R CA 0.974 56.930 56.100 -0.240 0.000 1.016 109 R CB -0.523 29.596 30.300 -0.301 0.000 0.872 109 R HN 0.697 nan 8.270 nan 0.000 0.471 110 H N 0.036 119.068 119.070 -0.063 0.000 2.542 110 H HA 0.349 4.905 4.556 -0.000 0.000 0.283 110 H C 0.780 176.079 175.328 -0.048 0.000 1.059 110 H CA 0.280 56.292 56.048 -0.060 0.000 1.162 110 H CB 1.207 30.913 29.762 -0.093 0.000 1.539 110 H HN 0.387 nan 8.280 nan 0.000 0.543 111 A N 0.858 123.691 122.820 0.022 0.000 2.952 111 A HA -0.196 4.124 4.320 -0.000 0.000 0.252 111 A C -0.090 177.510 177.584 0.026 0.000 1.323 111 A CA 0.849 52.897 52.037 0.018 0.000 0.957 111 A CB -1.729 17.284 19.000 0.021 0.000 1.130 111 A HN 0.345 nan 8.150 nan 0.000 0.799 112 D N -0.224 120.187 120.400 0.017 0.000 2.345 112 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 112 D C 0.220 176.544 176.300 0.040 0.000 1.108 112 D CA 0.291 54.309 54.000 0.031 0.000 0.894 112 D CB 1.445 42.219 40.800 -0.044 0.000 1.203 112 D HN 0.262 nan 8.370 nan 0.000 0.430 113 V N 3.347 123.310 119.914 0.083 0.000 2.483 113 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 113 V C 0.395 176.576 176.094 0.145 0.000 1.035 113 V CA -0.672 61.686 62.300 0.096 0.000 0.896 113 V CB 1.530 33.401 31.823 0.081 0.000 0.986 113 V HN 0.345 nan 8.190 nan 0.000 0.447 114 I N 6.076 126.725 120.570 0.131 0.000 2.439 114 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 114 I C -2.633 173.518 176.117 0.056 0.000 1.023 114 I CA -2.022 59.345 61.300 0.112 0.000 1.100 114 I CB 2.560 40.612 38.000 0.087 0.000 1.238 114 I HN 0.420 nan 8.210 nan 0.000 0.445 115 P HA 0.133 nan 4.420 nan 0.000 0.267 115 P C -0.898 176.286 177.300 -0.192 0.000 1.205 115 P CA -0.019 62.981 63.100 -0.166 0.000 0.765 115 P CB 0.809 32.471 31.700 -0.064 0.000 0.828 116 V N 4.457 124.190 119.914 -0.302 0.000 2.638 116 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 116 V C 0.013 175.997 176.094 -0.185 0.000 1.052 116 V CA -0.765 61.426 62.300 -0.181 0.000 0.885 116 V CB 2.225 33.965 31.823 -0.138 0.000 0.999 116 V HN 0.341 nan 8.190 nan 0.000 0.424 117 R N 3.604 124.044 120.500 -0.100 0.000 2.265 117 R HA 0.418 4.758 4.340 -0.000 0.000 0.319 117 R C -0.066 176.228 176.300 -0.011 0.000 1.006 117 R CA -0.381 55.677 56.100 -0.069 0.000 0.880 117 R CB 0.586 30.857 30.300 -0.048 0.000 1.077 117 R HN 0.715 nan 8.270 nan 0.000 0.454 118 R N 3.777 124.282 120.500 0.008 0.000 2.370 118 R HA 0.082 4.422 4.340 -0.000 0.000 0.309 118 R C 0.136 176.471 176.300 0.058 0.000 1.059 118 R CA -0.132 56.017 56.100 0.083 0.000 0.981 118 R CB 0.555 30.918 30.300 0.105 0.000 0.972 118 R HN 0.595 nan 8.270 nan 0.000 0.437 119 R N 2.460 122.997 120.500 0.061 0.000 2.206 119 R HA 0.245 4.585 4.340 -0.000 0.000 0.198 119 R C 0.623 176.928 176.300 0.008 0.000 0.986 119 R CA 0.657 56.772 56.100 0.024 0.000 1.029 119 R CB 0.794 31.103 30.300 0.015 0.000 0.966 119 R HN 0.801 nan 8.270 nan 0.000 0.487 120 G N -0.576 108.225 108.800 0.002 0.000 2.488 120 G HA2 0.141 4.101 3.960 -0.000 0.000 0.301 120 G HA3 0.141 4.101 3.960 -0.000 0.000 0.301 120 G C -0.691 174.159 174.900 -0.083 0.000 1.339 120 G CA -0.527 44.551 45.100 -0.036 0.000 0.803 120 G HN -0.186 nan 8.290 nan 0.000 0.482 121 D N -0.024 120.314 120.400 -0.103 0.000 2.200 121 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 121 D C 2.206 178.254 176.300 -0.419 0.000 1.008 121 D CA 2.580 56.494 54.000 -0.143 0.000 0.872 121 D CB 0.061 40.790 40.800 -0.119 0.000 0.923 121 D HN 0.536 nan 8.370 nan 0.000 0.447 122 S N -2.033 113.319 115.700 -0.579 0.000 2.941 122 S HA 0.419 4.889 4.470 -0.000 0.000 0.251 122 S C 0.123 174.211 174.600 -0.854 0.000 1.029 122 S CA -0.829 56.731 58.200 -1.066 0.000 1.062 122 S CB 1.067 63.944 63.200 -0.538 0.000 0.977 122 S HN -0.007 nan 8.310 nan 0.000 0.552 123 R N 0.590 120.774 120.500 -0.527 0.000 2.725 123 R HA 0.815 5.155 4.340 -0.000 0.000 0.277 123 R C -0.593 175.763 176.300 0.094 0.000 0.987 123 R CA 0.114 56.132 56.100 -0.137 0.000 0.901 123 R CB 1.659 31.907 30.300 -0.087 0.000 1.207 123 R HN 0.352 nan 8.270 nan 0.000 0.463 124 G N 0.581 109.480 108.800 0.166 0.000 2.718 124 G HA2 0.462 4.422 3.960 -0.000 0.000 0.295 124 G HA3 0.462 4.422 3.960 -0.000 0.000 0.295 124 G C -1.643 173.308 174.900 0.084 0.000 1.421 124 G CA -0.572 44.622 45.100 0.157 0.000 0.902 124 G HN 0.665 nan 8.290 nan 0.000 0.501 125 S N 1.061 116.784 115.700 0.039 0.000 2.454 125 S HA 0.662 5.132 4.470 -0.000 0.000 0.306 125 S C 0.136 174.732 174.600 -0.006 0.000 1.100 125 S CA -0.842 57.370 58.200 0.019 0.000 1.087 125 S CB 1.412 64.618 63.200 0.010 0.000 1.019 125 S HN 0.623 nan 8.310 nan 0.000 0.480 126 L N 3.286 124.507 121.223 -0.002 0.000 2.485 126 L HA 0.092 4.432 4.340 -0.000 0.000 0.275 126 L C 1.378 178.234 176.870 -0.023 0.000 1.207 126 L CA -0.368 54.462 54.840 -0.017 0.000 0.855 126 L CB 0.025 42.084 42.059 -0.000 0.000 1.114 126 L HN 0.760 nan 8.230 nan 0.000 0.485 127 L N 1.262 122.464 121.223 -0.035 0.000 2.313 127 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 127 L C 0.324 177.182 176.870 -0.021 0.000 1.119 127 L CA 0.888 55.710 54.840 -0.030 0.000 0.809 127 L CB -0.074 41.964 42.059 -0.036 0.000 0.933 127 L HN 0.630 nan 8.230 nan 0.000 0.449 128 S N -0.482 115.205 115.700 -0.020 0.000 2.775 128 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 128 S C -2.460 172.123 174.600 -0.028 0.000 1.156 128 S CA -0.904 57.280 58.200 -0.026 0.000 1.081 128 S CB 1.996 65.175 63.200 -0.035 0.000 1.054 128 S HN -0.141 nan 8.310 nan 0.000 0.482 129 P HA 0.386 nan 4.420 nan 0.000 0.268 129 P C -0.241 177.039 177.300 -0.033 0.000 1.205 129 P CA -0.206 62.888 63.100 -0.010 0.000 0.771 129 P CB 0.543 32.242 31.700 -0.002 0.000 0.858 130 R N 3.182 123.674 120.500 -0.014 0.000 2.888 130 R HA 0.591 4.931 4.340 -0.000 0.000 0.266 130 R C -2.492 173.824 176.300 0.026 0.000 1.020 130 R CA -2.176 53.893 56.100 -0.051 0.000 0.963 130 R CB 0.478 30.724 30.300 -0.089 0.000 1.197 130 R HN 0.247 nan 8.270 nan 0.000 0.481 131 P HA 0.040 nan 4.420 nan 0.000 0.272 131 P C 0.386 177.764 177.300 0.131 0.000 1.223 131 P CA -0.217 62.925 63.100 0.069 0.000 0.784 131 P CB 0.486 32.221 31.700 0.059 0.000 0.923 132 I N 2.720 123.360 120.570 0.116 0.000 2.423 132 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 132 I C 1.777 177.994 176.117 0.166 0.000 1.151 132 I CA 1.948 63.333 61.300 0.141 0.000 1.421 132 I CB -1.016 37.050 38.000 0.109 0.000 1.079 132 I HN 0.336 nan 8.210 nan 0.000 0.431 133 S N -0.169 115.622 115.700 0.151 0.000 2.374 133 S HA -0.336 4.134 4.470 -0.000 0.000 0.227 133 S C 2.203 176.926 174.600 0.206 0.000 1.037 133 S CA 1.628 59.921 58.200 0.155 0.000 1.024 133 S CB -1.535 61.741 63.200 0.126 0.000 0.861 133 S HN 0.604 nan 8.310 nan 0.000 0.456 134 Y N 1.849 122.198 120.300 0.081 0.000 2.207 134 Y HA 0.035 4.585 4.550 -0.000 0.000 0.287 134 Y C 1.624 177.609 175.900 0.141 0.000 1.156 134 Y CA 1.152 59.303 58.100 0.085 0.000 1.182 134 Y CB -0.266 38.225 38.460 0.050 0.000 0.979 134 Y HN 0.216 nan 8.280 nan 0.000 0.521 135 L N 0.078 121.439 121.223 0.231 0.000 2.628 135 L HA 0.142 4.482 4.340 -0.000 0.000 0.229 135 L C 0.512 177.543 176.870 0.269 0.000 1.137 135 L CA 0.347 55.313 54.840 0.211 0.000 0.909 135 L CB -0.396 41.821 42.059 0.263 0.000 1.137 135 L HN -0.147 nan 8.230 nan 0.000 0.470 136 K N 0.103 120.630 120.400 0.211 0.000 2.368 136 K HA 0.385 4.705 4.320 -0.000 0.000 0.282 136 K C 1.188 177.892 176.600 0.173 0.000 1.035 136 K CA 0.776 57.176 56.287 0.189 0.000 0.973 136 K CB 0.326 32.921 32.500 0.158 0.000 0.957 136 K HN 0.200 nan 8.250 nan 0.000 0.474 137 G N 2.058 110.959 108.800 0.169 0.000 2.159 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 137 G C 0.522 175.521 174.900 0.164 0.000 0.977 137 G CA 0.531 45.722 45.100 0.152 0.000 0.652 137 G HN 0.597 nan 8.290 nan 0.000 0.531 138 S N 0.136 115.981 115.700 0.241 0.000 2.556 138 S HA 0.356 4.826 4.470 -0.000 0.000 0.216 138 S C 1.274 176.131 174.600 0.429 0.000 0.970 138 S CA 0.503 58.895 58.200 0.320 0.000 0.912 138 S CB 0.424 63.840 63.200 0.361 0.000 0.790 138 S HN 0.577 nan 8.310 nan 0.000 0.504 139 S N 1.075 116.889 115.700 0.190 0.000 2.558 139 S HA 0.386 4.856 4.470 -0.000 0.000 0.288 139 S C 1.478 176.175 174.600 0.160 0.000 1.318 139 S CA 0.758 58.924 58.200 -0.057 0.000 1.056 139 S CB 0.586 63.681 63.200 -0.175 0.000 0.853 139 S HN 0.696 nan 8.310 nan 0.000 0.505 140 G N 2.030 110.924 108.800 0.158 0.000 2.258 140 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.233 140 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.233 140 G C 0.488 175.532 174.900 0.240 0.000 1.006 140 G CA -0.062 45.171 45.100 0.221 0.000 0.620 140 G HN 1.141 nan 8.290 nan 0.000 0.511 141 G N 1.296 110.261 108.800 0.275 0.000 2.716 141 G HA2 0.492 4.452 3.960 -0.000 0.000 0.251 141 G HA3 0.492 4.452 3.960 -0.000 0.000 0.251 141 G C -1.823 173.190 174.900 0.188 0.000 1.224 141 G CA 0.202 45.433 45.100 0.218 0.000 0.891 141 G HN 0.475 nan 8.290 nan 0.000 0.561 142 P HA 0.315 nan 4.420 nan 0.000 0.287 142 P C -1.035 176.264 177.300 -0.003 0.000 1.270 142 P CA -0.665 62.471 63.100 0.060 0.000 0.844 142 P CB 1.993 33.724 31.700 0.051 0.000 1.068 143 L N 3.437 124.613 121.223 -0.078 0.000 2.295 143 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 143 L C -0.238 176.554 176.870 -0.129 0.000 1.018 143 L CA -0.736 53.992 54.840 -0.187 0.000 0.841 143 L CB 0.535 42.306 42.059 -0.481 0.000 1.218 143 L HN 0.299 nan 8.230 nan 0.000 0.424 144 L N 3.604 124.812 121.223 -0.024 0.000 2.379 144 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 144 L C 0.619 177.554 176.870 0.108 0.000 1.084 144 L CA -0.181 54.689 54.840 0.051 0.000 0.802 144 L CB 1.443 43.554 42.059 0.087 0.000 1.175 144 L HN 0.719 nan 8.230 nan 0.000 0.448 145 C N 0.532 119.892 119.300 0.101 0.000 2.484 145 C HA 0.592 5.052 4.460 -0.000 0.000 0.409 145 C C -1.287 173.794 174.990 0.152 0.000 1.434 145 C CA -1.445 57.642 59.018 0.115 0.000 1.913 145 C CB 0.835 28.596 27.740 0.034 0.000 2.028 145 C HN 0.750 nan 8.230 nan 0.000 0.516 146 P HA 0.015 nan 4.420 nan 0.000 0.223 146 P C 1.016 178.283 177.300 -0.054 0.000 1.144 146 P CA 2.299 65.435 63.100 0.059 0.000 0.783 146 P CB -0.084 31.655 31.700 0.065 0.000 0.771 147 A N -1.350 121.415 122.820 -0.092 0.000 2.345 147 A HA 0.506 4.826 4.320 -0.000 0.000 0.225 147 A C 1.612 179.176 177.584 -0.033 0.000 1.243 147 A CA 0.509 52.449 52.037 -0.162 0.000 0.875 147 A CB -0.989 17.750 19.000 -0.435 0.000 0.929 147 A HN 0.211 nan 8.150 nan 0.000 0.502 148 G N -0.678 108.132 108.800 0.018 0.000 2.155 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 148 G C 0.053 175.075 174.900 0.203 0.000 0.983 148 G CA 0.550 45.700 45.100 0.084 0.000 0.676 148 G HN 0.787 nan 8.290 nan 0.000 0.528 149 H N 0.283 119.355 119.070 0.003 0.000 2.511 149 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 149 H C 0.854 176.180 175.328 -0.003 0.000 1.128 149 H CA -0.479 55.571 56.048 0.004 0.000 1.342 149 H CB 1.352 31.117 29.762 0.005 0.000 1.470 149 H HN 0.445 nan 8.280 nan 0.000 0.546 150 A N 2.877 125.753 122.820 0.093 0.000 2.491 150 A HA 0.123 4.443 4.320 -0.000 0.000 0.261 150 A C 0.956 178.542 177.584 0.003 0.000 1.101 150 A CA -0.311 51.743 52.037 0.028 0.000 0.772 150 A CB 0.114 19.120 19.000 0.010 0.000 1.043 150 A HN 0.588 nan 8.150 nan 0.000 0.501 151 V N 2.767 122.647 119.914 -0.057 0.000 2.672 151 V HA 0.375 4.495 4.120 -0.000 0.000 0.242 151 V C 1.355 177.369 176.094 -0.134 0.000 1.059 151 V CA 1.600 63.840 62.300 -0.099 0.000 1.081 151 V CB -0.110 31.601 31.823 -0.186 0.000 0.752 151 V HN 1.185 nan 8.190 nan 0.000 0.472 152 G N -0.888 107.782 108.800 -0.217 0.000 2.559 152 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 152 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 152 G C -2.385 172.487 174.900 -0.046 0.000 1.424 152 G CA -0.569 44.470 45.100 -0.102 0.000 0.786 152 G HN -0.046 nan 8.290 nan 0.000 0.485 153 L N 0.779 122.059 121.223 0.094 0.000 2.287 153 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 153 L C -0.307 176.731 176.870 0.280 0.000 1.022 153 L CA -0.848 54.077 54.840 0.142 0.000 0.814 153 L CB 1.221 43.339 42.059 0.098 0.000 1.217 153 L HN 0.493 nan 8.230 nan 0.000 0.420 154 F N 4.823 124.837 119.950 0.107 0.000 2.539 154 F HA 0.033 4.560 4.527 -0.000 0.000 0.393 154 F C 1.258 177.159 175.800 0.169 0.000 1.032 154 F CA 0.597 58.686 58.000 0.147 0.000 1.120 154 F CB 0.131 39.197 39.000 0.110 0.000 1.014 154 F HN 0.593 nan 8.300 nan 0.000 0.546 155 R N 4.030 124.592 120.500 0.103 0.000 2.055 155 R HA 0.414 4.754 4.340 -0.000 0.000 0.221 155 R C -0.257 175.907 176.300 -0.227 0.000 1.154 155 R CA 1.198 57.285 56.100 -0.022 0.000 0.975 155 R CB -0.221 30.122 30.300 0.072 0.000 0.869 155 R HN 0.680 nan 8.270 nan 0.000 0.437 156 A N -0.908 121.742 122.820 -0.283 0.000 2.599 156 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 156 A C -1.609 176.011 177.584 0.059 0.000 1.055 156 A CA -0.216 51.661 52.037 -0.267 0.000 0.683 156 A CB 0.960 19.871 19.000 -0.148 0.000 1.278 156 A HN 0.268 nan 8.150 nan 0.000 0.412 157 A N 0.397 123.308 122.820 0.153 0.000 2.331 157 A HA 0.621 4.941 4.320 -0.000 0.000 0.283 157 A C -0.346 177.331 177.584 0.154 0.000 1.142 157 A CA -0.318 51.907 52.037 0.314 0.000 0.812 157 A CB 0.411 19.623 19.000 0.354 0.000 1.074 157 A HN 1.498 nan 8.150 nan 0.000 0.497 158 V N 2.713 122.712 119.914 0.142 0.000 2.304 158 V HA 0.309 4.429 4.120 -0.000 0.000 0.269 158 V C -0.107 176.031 176.094 0.074 0.000 1.036 158 V CA -0.505 61.843 62.300 0.081 0.000 0.840 158 V CB -0.239 31.624 31.823 0.067 0.000 1.036 158 V HN 1.018 nan 8.190 nan 0.000 0.466 159 C N 1.926 121.263 119.300 0.061 0.000 2.456 159 C HA 0.800 5.260 4.460 -0.000 0.000 0.325 159 C C 0.389 175.401 174.990 0.036 0.000 1.217 159 C CA -0.699 58.352 59.018 0.054 0.000 1.687 159 C CB 0.916 28.695 27.740 0.065 0.000 2.270 159 C HN 0.660 nan 8.230 nan 0.000 0.499 160 T N 3.112 117.684 114.554 0.030 0.000 2.801 160 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 160 T C 0.308 175.021 174.700 0.020 0.000 1.020 160 T CA -0.325 61.788 62.100 0.021 0.000 0.948 160 T CB 0.063 68.941 68.868 0.016 0.000 0.962 160 T HN 0.828 nan 8.240 nan 0.000 0.465 161 R N 2.188 122.700 120.500 0.019 0.000 3.423 161 R HA -0.222 4.118 4.340 -0.000 0.000 0.271 161 R C 1.157 177.471 176.300 0.023 0.000 1.093 161 R CA 0.568 56.679 56.100 0.018 0.000 0.730 161 R CB -2.160 28.148 30.300 0.014 0.000 1.190 161 R HN 1.208 nan 8.270 nan 0.000 0.437 162 G N -1.350 107.468 108.800 0.030 0.000 2.176 162 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 162 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 162 G C -0.063 174.863 174.900 0.044 0.000 0.979 162 G CA 0.066 45.189 45.100 0.038 0.000 0.641 162 G HN 0.596 nan 8.290 nan 0.000 0.530 163 V N 0.908 120.845 119.914 0.039 0.000 2.378 163 V HA 0.819 4.939 4.120 -0.000 0.000 0.288 163 V C 0.459 176.582 176.094 0.049 0.000 1.016 163 V CA 0.041 62.364 62.300 0.038 0.000 0.840 163 V CB 1.117 32.953 31.823 0.021 0.000 0.994 163 V HN 1.490 nan 8.190 nan 0.000 0.431 164 A N 5.864 128.725 122.820 0.068 0.000 2.409 164 A HA 0.535 4.855 4.320 -0.000 0.000 0.267 164 A C 0.659 178.279 177.584 0.060 0.000 1.127 164 A CA -0.175 51.912 52.037 0.083 0.000 0.795 164 A CB 0.339 19.415 19.000 0.125 0.000 1.061 164 A HN 0.968 nan 8.150 nan 0.000 0.502 165 K N 1.222 121.654 120.400 0.053 0.000 2.412 165 K HA 0.440 4.760 4.320 -0.000 0.000 0.202 165 K C 0.308 176.932 176.600 0.041 0.000 1.102 165 K CA 0.790 57.098 56.287 0.036 0.000 1.027 165 K CB 0.914 33.429 32.500 0.025 0.000 0.931 165 K HN 0.765 nan 8.250 nan 0.000 0.557 166 A N 0.911 123.769 122.820 0.063 0.000 2.583 166 A HA 0.701 5.021 4.320 -0.000 0.000 0.289 166 A C -1.329 176.332 177.584 0.129 0.000 1.151 166 A CA -0.711 51.371 52.037 0.076 0.000 0.695 166 A CB 1.481 20.518 19.000 0.062 0.000 1.290 166 A HN -0.043 nan 8.150 nan 0.000 0.419 167 V N -1.748 118.265 119.914 0.165 0.000 3.007 167 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 167 V C -1.405 174.859 176.094 0.283 0.000 1.120 167 V CA -0.754 61.725 62.300 0.298 0.000 0.980 167 V CB 1.944 33.943 31.823 0.293 0.000 1.033 167 V HN 0.794 nan 8.190 nan 0.000 0.429 168 D N 1.998 122.584 120.400 0.309 0.000 2.192 168 D HA 0.787 5.427 4.640 -0.000 0.000 0.246 168 D C -0.926 175.554 176.300 0.300 0.000 1.042 168 D CA 0.008 54.100 54.000 0.154 0.000 0.847 168 D CB 1.706 42.545 40.800 0.066 0.000 1.186 168 D HN 0.735 nan 8.370 nan 0.000 0.461 169 F N 0.905 120.922 119.950 0.112 0.000 2.645 169 F HA 0.588 5.115 4.527 -0.000 0.000 0.310 169 F C -1.395 174.430 175.800 0.042 0.000 1.102 169 F CA -1.259 56.809 58.000 0.113 0.000 0.952 169 F CB 0.695 39.780 39.000 0.141 0.000 1.326 169 F HN 0.112 nan 8.300 nan 0.000 0.456 170 I N 3.233 124.001 120.570 0.330 0.000 2.297 170 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 170 I C -2.412 173.857 176.117 0.255 0.000 1.033 170 I CA -1.980 59.411 61.300 0.151 0.000 1.253 170 I CB 0.937 38.966 38.000 0.047 0.000 1.396 170 I HN 0.322 nan 8.210 nan 0.000 0.476 171 P HA -0.047 nan 4.420 nan 0.000 0.267 171 P C 1.209 178.523 177.300 0.024 0.000 1.200 171 P CA -0.245 62.993 63.100 0.229 0.000 0.772 171 P CB 0.645 32.428 31.700 0.138 0.000 0.855 172 V N 0.641 120.549 119.914 -0.010 0.000 2.469 172 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 172 V C 1.614 177.629 176.094 -0.132 0.000 1.064 172 V CA 1.801 64.034 62.300 -0.111 0.000 1.066 172 V CB -1.572 30.207 31.823 -0.074 0.000 0.667 172 V HN 0.361 nan 8.190 nan 0.000 0.461 173 E N 1.407 121.566 120.200 -0.069 0.000 2.118 173 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 173 E C 2.124 178.656 176.600 -0.113 0.000 0.992 173 E CA 1.801 58.158 56.400 -0.071 0.000 0.804 173 E CB -0.645 29.035 29.700 -0.034 0.000 0.741 173 E HN 0.780 nan 8.360 nan 0.000 0.458 174 N N -0.177 118.444 118.700 -0.131 0.000 2.166 174 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 174 N C 1.351 176.698 175.510 -0.272 0.000 1.019 174 N CA 0.729 53.682 53.050 -0.161 0.000 0.856 174 N CB -0.032 38.371 38.487 -0.140 0.000 0.993 174 N HN 0.059 nan 8.380 nan 0.000 0.426 175 L N 1.798 122.766 121.223 -0.424 0.000 2.027 175 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 175 L C 2.143 178.751 176.870 -0.437 0.000 1.074 175 L CA 1.527 55.898 54.840 -0.781 0.000 0.745 175 L CB -0.813 40.560 42.059 -1.143 0.000 0.898 175 L HN 0.109 nan 8.230 nan 0.000 0.433 176 E N -1.070 118.978 120.200 -0.252 0.000 2.085 176 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 176 E C 2.037 178.581 176.600 -0.092 0.000 0.994 176 E CA 1.800 58.131 56.400 -0.116 0.000 0.801 176 E CB -0.231 29.424 29.700 -0.074 0.000 0.743 176 E HN 0.467 nan 8.360 nan 0.000 0.453 177 T N 0.149 114.638 114.554 -0.109 0.000 2.732 177 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 177 T C 2.042 176.697 174.700 -0.074 0.000 1.040 177 T CA 1.557 63.613 62.100 -0.073 0.000 1.145 177 T CB -0.396 68.431 68.868 -0.068 0.000 0.866 177 T HN 0.157 nan 8.240 nan 0.000 0.427 178 T N 3.298 117.777 114.554 -0.124 0.000 2.737 178 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 178 T C 1.124 175.718 174.700 -0.176 0.000 1.040 178 T CA 1.106 63.140 62.100 -0.111 0.000 1.142 178 T CB -0.437 68.352 68.868 -0.131 0.000 0.861 178 T HN 0.544 nan 8.240 nan 0.000 0.456 179 M N 0.000 119.442 119.600 -0.263 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 179 M CB 0.000 32.466 32.600 -0.223 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411