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 2x9q_1_A DATA FIRST_RESID 49 DATA SEQUENCE FQLGRRIPEA TAQEGFLVRP FTQQCQIIHT EGDHAVIGVS PGNSYFSRQR DATA SEQUENCE LRDLGLWGLT NFDRVDFVYT DVHVAESYEA LGDSAIEARR KAVKNIRGVR DATA SEQUENCE AKITTTVNEL DPAGARLCVR PXSEFQSNEA YRELHADLLT RLKDDEDXRA DATA SEQUENCE VCQDLVRRFL STKXXXXXGA TATQEQVCXD YICAEAPLFL DTPAILGVPS DATA SEQUENCE SLNCYHQSLP LAEXLYARGS GLRASRNQGH AIVTPD 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 49 F HA 0.000 nan 4.527 nan 0.000 0.279 49 F C 0.000 175.818 175.800 0.029 0.000 0.967 49 F CA 0.000 58.018 58.000 0.030 0.000 1.383 49 F CB 0.000 nan 39.000 nan 0.000 1.145 50 Q N 1.828 121.616 119.800 -0.019 0.000 2.260 50 Q HA 0.746 5.086 4.340 -0.000 0.000 0.242 50 Q C 0.712 176.673 176.000 -0.065 0.000 0.932 50 Q CA -0.519 55.235 55.803 -0.083 0.000 0.891 50 Q CB 2.809 31.375 28.738 -0.286 0.000 1.222 50 Q HN 0.837 nan 8.270 nan 0.000 0.453 51 L N 0.566 121.757 121.223 -0.054 0.000 2.693 51 L HA 0.278 4.618 4.340 -0.000 0.000 0.235 51 L C 0.904 177.761 176.870 -0.022 0.000 1.127 51 L CA -0.243 54.590 54.840 -0.012 0.000 0.914 51 L CB 0.331 42.410 42.059 0.033 0.000 1.193 51 L HN 0.687 nan 8.230 nan 0.000 0.502 52 G N 0.211 108.974 108.800 -0.061 0.000 2.547 52 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 52 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 52 G C 0.775 175.650 174.900 -0.041 0.000 1.211 52 G CA -0.395 44.677 45.100 -0.046 0.000 0.950 52 G HN 0.284 nan 8.290 nan 0.000 0.504 53 R N -1.338 119.147 120.500 -0.025 0.000 2.175 53 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 53 R C 1.292 177.579 176.300 -0.021 0.000 1.018 53 R CA 0.152 56.241 56.100 -0.018 0.000 1.029 53 R CB 0.348 30.644 30.300 -0.007 0.000 0.959 53 R HN 0.303 nan 8.270 nan 0.000 0.480 54 R N 1.528 122.014 120.500 -0.023 0.000 2.868 54 R HA 0.353 4.693 4.340 -0.000 0.000 0.289 54 R C -0.836 175.442 176.300 -0.036 0.000 1.443 54 R CA -0.448 55.639 56.100 -0.021 0.000 1.651 54 R CB 0.405 30.700 30.300 -0.008 0.000 1.242 54 R HN 0.131 nan 8.270 nan 0.000 0.621 55 I N 3.690 124.224 120.570 -0.059 0.000 3.192 55 I HA -0.137 4.033 4.170 -0.000 0.000 0.314 55 I C -1.749 174.334 176.117 -0.057 0.000 1.243 55 I CA -0.471 60.776 61.300 -0.089 0.000 1.404 55 I CB -0.031 37.912 38.000 -0.095 0.000 1.374 55 I HN 0.161 nan 8.210 nan 0.000 0.522 56 P HA 0.147 nan 4.420 nan 0.000 0.269 56 P C -0.554 176.737 177.300 -0.015 0.000 1.209 56 P CA -0.176 62.914 63.100 -0.016 0.000 0.776 56 P CB 0.656 32.358 31.700 0.004 0.000 0.876 57 E N 0.243 120.446 120.200 0.005 0.000 2.254 57 E HA 0.603 4.953 4.350 -0.000 0.000 0.258 57 E C -0.360 176.255 176.600 0.026 0.000 1.033 57 E CA -1.161 55.243 56.400 0.008 0.000 0.893 57 E CB 0.744 30.450 29.700 0.010 0.000 1.204 57 E HN 0.407 nan 8.360 nan 0.000 0.425 58 A N 0.863 123.699 122.820 0.026 0.000 2.401 58 A HA 0.271 4.591 4.320 -0.000 0.000 0.259 58 A C -0.023 177.598 177.584 0.063 0.000 1.103 58 A CA -0.042 52.018 52.037 0.039 0.000 0.789 58 A CB 0.461 19.477 19.000 0.026 0.000 1.035 58 A HN 0.382 nan 8.150 nan 0.000 0.491 59 T N 1.396 116.010 114.554 0.100 0.000 2.794 59 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 59 T C 0.076 174.859 174.700 0.138 0.000 0.987 59 T CA 0.016 62.191 62.100 0.125 0.000 0.993 59 T CB 0.530 69.495 68.868 0.163 0.000 0.939 59 T HN 1.303 nan 8.240 nan 0.000 0.449 60 A N 5.117 128.002 122.820 0.109 0.000 2.404 60 A HA 0.520 4.840 4.320 -0.000 0.000 0.273 60 A C 0.063 177.744 177.584 0.161 0.000 1.144 60 A CA -0.210 51.892 52.037 0.109 0.000 0.806 60 A CB 0.085 19.124 19.000 0.065 0.000 1.080 60 A HN 0.873 nan 8.150 nan 0.000 0.509 61 Q N 1.879 121.816 119.800 0.229 0.000 2.263 61 Q HA 0.356 4.696 4.340 -0.000 0.000 0.266 61 Q C -1.106 175.132 176.000 0.396 0.000 1.002 61 Q CA -0.782 55.223 55.803 0.337 0.000 0.790 61 Q CB 1.732 30.808 28.738 0.563 0.000 1.272 61 Q HN 0.797 nan 8.270 nan 0.000 0.435 62 E N 1.032 121.407 120.200 0.292 0.000 2.199 62 E HA -0.267 4.083 4.350 -0.000 0.000 0.208 62 E C 0.757 177.465 176.600 0.180 0.000 1.310 62 E CA 1.481 58.044 56.400 0.271 0.000 0.709 62 E CB -1.557 28.386 29.700 0.405 0.000 1.127 62 E HN 1.113 nan 8.360 nan 0.000 0.354 63 G N -1.915 106.889 108.800 0.006 0.000 2.176 63 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 63 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 63 G C 0.031 174.573 174.900 -0.597 0.000 0.979 63 G CA 0.057 44.997 45.100 -0.268 0.000 0.641 63 G HN 0.327 nan 8.290 nan 0.000 0.530 64 F N -0.197 119.720 119.950 -0.054 0.000 2.538 64 F HA 0.718 5.245 4.527 -0.000 0.000 0.325 64 F C 0.631 176.365 175.800 -0.110 0.000 1.066 64 F CA -1.161 56.743 58.000 -0.160 0.000 0.946 64 F CB 1.616 40.345 39.000 -0.451 0.000 1.199 64 F HN -0.090 nan 8.300 nan 0.000 0.473 65 L N 3.442 124.716 121.223 0.086 0.000 2.264 65 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 65 L C -0.849 176.027 176.870 0.009 0.000 1.044 65 L CA -0.848 54.022 54.840 0.051 0.000 0.807 65 L CB 1.159 43.236 42.059 0.031 0.000 1.192 65 L HN 0.271 nan 8.230 nan 0.000 0.425 66 V N 4.367 124.293 119.914 0.020 0.000 2.347 66 V HA 0.389 4.509 4.120 -0.000 0.000 0.280 66 V C 0.103 176.188 176.094 -0.014 0.000 1.021 66 V CA -0.567 61.707 62.300 -0.044 0.000 0.847 66 V CB 1.471 33.297 31.823 0.006 0.000 0.990 66 V HN 0.679 nan 8.190 nan 0.000 0.444 67 R N 6.163 126.635 120.500 -0.047 0.000 2.312 67 R HA 0.419 4.759 4.340 -0.000 0.000 0.310 67 R C -2.820 173.454 176.300 -0.042 0.000 1.064 67 R CA -1.847 54.239 56.100 -0.024 0.000 0.983 67 R CB 1.648 31.938 30.300 -0.017 0.000 1.139 67 R HN 0.437 nan 8.270 nan 0.000 0.536 68 P HA -0.014 nan 4.420 nan 0.000 0.268 68 P C -0.204 177.112 177.300 0.025 0.000 1.205 68 P CA -0.114 62.990 63.100 0.006 0.000 0.771 68 P CB 0.423 32.164 31.700 0.070 0.000 0.858 69 F N 1.934 121.799 119.950 -0.142 0.000 2.206 69 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 69 F C 1.129 176.916 175.800 -0.021 0.000 1.090 69 F CA 1.573 59.514 58.000 -0.099 0.000 1.323 69 F CB -0.042 38.888 39.000 -0.116 0.000 1.028 69 F HN 0.286 nan 8.300 nan 0.000 0.492 70 T N -3.306 111.277 114.554 0.047 0.000 2.888 70 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 70 T C 0.576 175.294 174.700 0.031 0.000 1.063 70 T CA -0.699 61.403 62.100 0.002 0.000 1.010 70 T CB 1.548 70.485 68.868 0.114 0.000 1.214 70 T HN 0.194 nan 8.240 nan 0.000 0.533 71 Q N -0.243 119.572 119.800 0.026 0.000 2.226 71 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 71 Q C 2.220 178.258 176.000 0.063 0.000 0.975 71 Q CA 1.470 57.297 55.803 0.039 0.000 0.866 71 Q CB -0.148 28.608 28.738 0.029 0.000 0.915 71 Q HN 0.692 nan 8.270 nan 0.000 0.440 72 Q N -0.469 119.379 119.800 0.080 0.000 2.187 72 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 72 Q C 2.213 178.279 176.000 0.110 0.000 0.957 72 Q CA 0.889 56.748 55.803 0.094 0.000 0.857 72 Q CB 0.062 28.865 28.738 0.110 0.000 0.929 72 Q HN 0.411 nan 8.270 nan 0.000 0.453 73 C N 0.736 120.104 119.300 0.114 0.000 2.422 73 C HA -0.149 4.311 4.460 -0.000 0.000 0.279 73 C C 2.625 177.700 174.990 0.142 0.000 1.305 73 C CA 0.845 59.931 59.018 0.112 0.000 1.757 73 C CB -0.782 27.002 27.740 0.073 0.000 1.962 73 C HN 0.563 nan 8.230 nan 0.000 0.499 74 Q N 0.535 120.411 119.800 0.127 0.000 2.119 74 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 74 Q C 2.087 178.170 176.000 0.139 0.000 0.972 74 Q CA 1.367 57.266 55.803 0.160 0.000 0.847 74 Q CB -0.126 28.683 28.738 0.117 0.000 0.903 74 Q HN 0.672 nan 8.270 nan 0.000 0.433 75 I N 0.527 121.156 120.570 0.098 0.000 2.163 75 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 75 I C 2.194 178.365 176.117 0.090 0.000 1.085 75 I CA 1.128 62.472 61.300 0.072 0.000 1.347 75 I CB -0.215 37.822 38.000 0.061 0.000 1.044 75 I HN 0.272 nan 8.210 nan 0.000 0.408 76 I N -0.205 120.442 120.570 0.129 0.000 2.286 76 I HA -0.362 3.808 4.170 -0.000 0.000 0.248 76 I C 2.633 178.887 176.117 0.228 0.000 1.115 76 I CA 1.457 62.851 61.300 0.157 0.000 1.392 76 I CB -0.644 37.453 38.000 0.161 0.000 1.065 76 I HN 0.353 nan 8.210 nan 0.000 0.418 77 H N 0.724 119.881 119.070 0.145 0.000 2.290 77 H HA -0.196 4.360 4.556 -0.000 0.000 0.298 77 H C 2.174 177.511 175.328 0.014 0.000 1.087 77 H CA 2.005 58.154 56.048 0.168 0.000 1.291 77 H CB 0.161 30.020 29.762 0.161 0.000 1.369 77 H HN 0.225 nan 8.280 nan 0.000 0.492 78 T N 1.234 115.713 114.554 -0.124 0.000 2.833 78 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 78 T C 1.703 176.320 174.700 -0.138 0.000 1.054 78 T CA 1.225 63.192 62.100 -0.222 0.000 1.135 78 T CB -0.106 68.690 68.868 -0.119 0.000 0.869 78 T HN 0.445 nan 8.240 nan 0.000 0.466 79 E N 0.713 120.891 120.200 -0.037 0.000 2.160 79 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 79 E C 1.855 178.431 176.600 -0.041 0.000 0.991 79 E CA 0.861 57.252 56.400 -0.015 0.000 0.810 79 E CB -0.586 29.140 29.700 0.043 0.000 0.742 79 E HN 0.618 nan 8.360 nan 0.000 0.466 80 G N 2.133 110.897 108.800 -0.061 0.000 2.249 80 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 80 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 80 G C 0.424 175.371 174.900 0.078 0.000 1.036 80 G CA 0.743 45.743 45.100 -0.166 0.000 0.824 80 G HN 0.234 nan 8.290 nan 0.000 0.504 81 D N -0.959 119.560 120.400 0.198 0.000 2.110 81 D HA 0.039 4.679 4.640 -0.000 0.000 0.202 81 D C 0.899 177.376 176.300 0.296 0.000 0.975 81 D CA 1.365 55.481 54.000 0.193 0.000 0.839 81 D CB 0.210 41.100 40.800 0.151 0.000 0.996 81 D HN 0.624 nan 8.370 nan 0.000 0.464 82 H N -0.953 118.248 119.070 0.219 0.000 3.085 82 H HA 0.515 5.071 4.556 -0.000 0.000 0.356 82 H C -1.876 173.268 175.328 -0.308 0.000 1.178 82 H CA -0.473 55.571 56.048 -0.006 0.000 1.214 82 H CB 1.985 31.727 29.762 -0.034 0.000 1.881 82 H HN -0.001 nan 8.280 nan 0.000 0.538 83 A N 4.074 126.116 122.820 -1.297 0.000 2.386 83 A HA 0.564 4.884 4.320 -0.000 0.000 0.311 83 A C -1.017 176.009 177.584 -0.930 0.000 1.068 83 A CA -0.606 50.733 52.037 -1.163 0.000 0.743 83 A CB 1.675 19.706 19.000 -1.616 0.000 1.258 83 A HN 0.299 nan 8.150 nan 0.000 0.429 84 V N 3.265 122.915 119.914 -0.440 0.000 2.407 84 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 84 V C -0.167 175.817 176.094 -0.184 0.000 1.037 84 V CA -0.053 62.100 62.300 -0.244 0.000 0.900 84 V CB 1.093 32.811 31.823 -0.175 0.000 0.983 84 V HN 0.687 nan 8.190 nan 0.000 0.459 85 I N 4.921 125.400 120.570 -0.153 0.000 2.347 85 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 85 I C 1.033 177.255 176.117 0.174 0.000 1.058 85 I CA -0.113 61.195 61.300 0.013 0.000 1.202 85 I CB 1.108 39.000 38.000 -0.180 0.000 1.386 85 I HN 0.718 nan 8.210 nan 0.000 0.475 86 G N 5.467 114.408 108.800 0.236 0.000 2.432 86 G HA2 0.482 4.442 3.960 -0.000 0.000 0.257 86 G HA3 0.482 4.442 3.960 -0.000 0.000 0.257 86 G C -0.517 174.520 174.900 0.229 0.000 1.238 86 G CA -0.135 45.091 45.100 0.211 0.000 0.838 86 G HN 0.343 nan 8.290 nan 0.000 0.547 87 V N 1.160 121.098 119.914 0.039 0.000 2.638 87 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 87 V C -0.070 175.966 176.094 -0.097 0.000 1.052 87 V CA -0.837 61.197 62.300 -0.443 0.000 0.885 87 V CB 1.970 33.534 31.823 -0.431 0.000 0.999 87 V HN 0.779 nan 8.190 nan 0.000 0.424 88 S N 6.452 122.168 115.700 0.027 0.000 2.508 88 S HA 0.567 5.036 4.470 -0.000 0.000 0.284 88 S C -2.427 172.364 174.600 0.319 0.000 1.192 88 S CA -0.993 57.416 58.200 0.347 0.000 1.070 88 S CB 1.626 65.186 63.200 0.600 0.000 1.004 88 S HN 0.682 nan 8.310 nan 0.000 0.493 89 P HA 0.275 nan 4.420 nan 0.000 0.274 89 P C 0.683 178.168 177.300 0.309 0.000 1.231 89 P CA 0.134 63.386 63.100 0.252 0.000 0.790 89 P CB 0.455 32.293 31.700 0.230 0.000 0.951 90 G N 0.642 109.599 108.800 0.261 0.000 2.153 90 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 90 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 90 G C 0.165 175.216 174.900 0.253 0.000 0.994 90 G CA -0.041 45.208 45.100 0.248 0.000 0.698 90 G HN 0.796 nan 8.290 nan 0.000 0.521 91 N N 0.231 119.119 118.700 0.313 0.000 2.524 91 N HA 0.409 5.149 4.740 -0.000 0.000 0.261 91 N C 1.429 177.110 175.510 0.285 0.000 0.998 91 N CA 0.262 53.518 53.050 0.343 0.000 0.915 91 N CB 1.372 40.187 38.487 0.545 0.000 1.187 91 N HN 0.263 nan 8.380 nan 0.000 0.507 92 S N 2.924 118.726 115.700 0.170 0.000 2.507 92 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 92 S C 1.718 176.340 174.600 0.036 0.000 0.988 92 S CA 0.302 58.562 58.200 0.100 0.000 0.944 92 S CB -0.530 62.706 63.200 0.059 0.000 0.762 92 S HN 0.679 nan 8.310 nan 0.000 0.526 93 Y N 2.338 122.537 120.300 -0.167 0.000 2.193 93 Y HA -0.049 4.501 4.550 -0.000 0.000 0.285 93 Y C 0.456 176.074 175.900 -0.469 0.000 1.166 93 Y CA 0.944 58.781 58.100 -0.439 0.000 1.181 93 Y CB -0.497 37.457 38.460 -0.843 0.000 0.976 93 Y HN 0.280 nan 8.280 nan 0.000 0.520 94 F N 1.590 121.550 119.950 0.016 0.000 2.666 94 F HA 0.181 4.708 4.527 -0.000 0.000 0.362 94 F C 0.953 176.719 175.800 -0.058 0.000 1.190 94 F CA -0.312 57.670 58.000 -0.029 0.000 1.328 94 F CB -1.005 38.059 39.000 0.108 0.000 1.682 94 F HN -0.069 nan 8.300 nan 0.000 0.623 95 S N 0.112 115.791 115.700 -0.036 0.000 2.608 95 S HA 0.266 4.736 4.470 -0.000 0.000 0.261 95 S C 1.710 176.309 174.600 -0.002 0.000 1.314 95 S CA -0.869 57.317 58.200 -0.023 0.000 0.992 95 S CB 1.160 64.312 63.200 -0.079 0.000 0.935 95 S HN 0.399 nan 8.310 nan 0.000 0.564 96 R N 0.448 120.944 120.500 -0.007 0.000 2.083 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 96 R C 2.423 178.726 176.300 0.004 0.000 1.137 96 R CA 2.017 58.113 56.100 -0.006 0.000 0.951 96 R CB -1.212 29.082 30.300 -0.011 0.000 0.851 96 R HN 0.848 nan 8.270 nan 0.000 0.434 97 Q N 0.762 120.556 119.800 -0.009 0.000 2.084 97 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 97 Q C 2.029 178.041 176.000 0.020 0.000 0.978 97 Q CA 1.792 57.596 55.803 0.001 0.000 0.844 97 Q CB -0.209 28.514 28.738 -0.025 0.000 0.898 97 Q HN 0.076 nan 8.270 nan 0.000 0.426 98 R N -0.481 120.000 120.500 -0.031 0.000 2.081 98 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 98 R C 2.095 178.479 176.300 0.140 0.000 1.131 98 R CA 1.391 57.474 56.100 -0.028 0.000 0.960 98 R CB -0.501 29.607 30.300 -0.319 0.000 0.856 98 R HN 0.400 nan 8.270 nan 0.000 0.436 99 L N -0.262 121.044 121.223 0.137 0.000 2.056 99 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 99 L C 2.754 179.773 176.870 0.249 0.000 1.078 99 L CA 1.645 56.606 54.840 0.201 0.000 0.749 99 L CB -0.443 41.622 42.059 0.009 0.000 0.901 99 L HN 0.229 nan 8.230 nan 0.000 0.433 100 R N 0.162 120.759 120.500 0.163 0.000 2.081 100 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 100 R C 1.889 178.342 176.300 0.255 0.000 1.131 100 R CA 1.908 58.118 56.100 0.182 0.000 0.960 100 R CB -0.124 30.243 30.300 0.112 0.000 0.856 100 R HN 0.309 nan 8.270 nan 0.000 0.436 101 D N 0.456 121.018 120.400 0.271 0.000 2.117 101 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 101 D C 1.957 178.603 176.300 0.577 0.000 0.987 101 D CA 1.006 55.234 54.000 0.380 0.000 0.829 101 D CB -0.137 40.852 40.800 0.314 0.000 0.961 101 D HN 0.257 nan 8.370 nan 0.000 0.460 102 L N 0.436 121.946 121.223 0.477 0.000 2.017 102 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 102 L C 2.555 179.656 176.870 0.385 0.000 1.073 102 L CA 1.479 56.506 54.840 0.312 0.000 0.745 102 L CB -0.655 41.583 42.059 0.298 0.000 0.894 102 L HN 0.099 nan 8.230 nan 0.000 0.432 103 G N -0.201 108.862 108.800 0.439 0.000 2.418 103 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 103 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 103 G C 1.624 176.663 174.900 0.232 0.000 1.158 103 G CA 0.555 45.857 45.100 0.336 0.000 0.771 103 G HN 0.222 nan 8.290 nan 0.000 0.545 104 L N -1.208 120.177 121.223 0.270 0.000 2.056 104 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 104 L C 2.597 179.613 176.870 0.243 0.000 1.078 104 L CA 1.272 56.244 54.840 0.221 0.000 0.749 104 L CB -0.396 41.797 42.059 0.224 0.000 0.901 104 L HN 0.488 nan 8.230 nan 0.000 0.433 105 W N 1.047 122.461 121.300 0.190 0.000 2.335 105 W HA -0.148 4.512 4.660 0.000 0.000 0.311 105 W C 2.259 178.877 176.519 0.165 0.000 1.213 105 W CA 1.710 59.173 57.345 0.197 0.000 1.274 105 W CB -0.686 28.900 29.460 0.210 0.000 1.148 105 W HN 0.056 nan 8.180 nan 0.000 0.498 106 G N 0.875 109.651 108.800 -0.041 0.000 2.421 106 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.216 106 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.216 106 G C 1.572 176.397 174.900 -0.126 0.000 1.171 106 G CA 1.321 46.254 45.100 -0.280 0.000 0.775 106 G HN 0.355 nan 8.290 nan 0.000 0.543 107 L N 0.512 121.703 121.223 -0.054 0.000 2.217 107 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 107 L C 3.060 179.892 176.870 -0.064 0.000 1.107 107 L CA 1.150 55.972 54.840 -0.031 0.000 0.783 107 L CB -0.431 41.637 42.059 0.015 0.000 0.919 107 L HN 0.170 nan 8.230 nan 0.000 0.442 108 T N -0.631 113.871 114.554 -0.087 0.000 2.867 108 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 108 T C 1.478 176.041 174.700 -0.229 0.000 1.057 108 T CA 1.124 63.159 62.100 -0.108 0.000 1.136 108 T CB -0.080 68.761 68.868 -0.045 0.000 0.874 108 T HN 0.358 nan 8.240 nan 0.000 0.466 109 N N -0.415 118.041 118.700 -0.407 0.000 2.197 109 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 109 N C -0.751 174.121 175.510 -1.064 0.000 1.148 109 N CA 0.171 52.782 53.050 -0.731 0.000 0.883 109 N CB 0.899 38.832 38.487 -0.922 0.000 1.012 109 N HN 0.313 nan 8.380 nan 0.000 0.507 110 F N 0.042 119.832 119.950 -0.267 0.000 2.588 110 F HA 0.320 4.847 4.527 -0.000 0.000 0.310 110 F C 0.919 176.642 175.800 -0.128 0.000 1.082 110 F CA -1.041 56.844 58.000 -0.193 0.000 0.929 110 F CB 1.432 40.275 39.000 -0.262 0.000 1.254 110 F HN -0.318 nan 8.300 nan 0.000 0.455 111 D N 0.245 120.701 120.400 0.093 0.000 2.178 111 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 111 D C 0.616 176.960 176.300 0.073 0.000 0.980 111 D CA 1.471 55.507 54.000 0.060 0.000 0.842 111 D CB 0.278 41.112 40.800 0.057 0.000 0.948 111 D HN 0.306 nan 8.370 nan 0.000 0.472 112 R N -0.419 120.144 120.500 0.105 0.000 2.698 112 R HA 0.499 4.839 4.340 -0.000 0.000 0.275 112 R C -1.984 174.271 176.300 -0.075 0.000 1.001 112 R CA -0.528 55.626 56.100 0.091 0.000 0.896 112 R CB 2.195 32.618 30.300 0.204 0.000 1.218 112 R HN -0.237 nan 8.270 nan 0.000 0.462 113 V N 3.025 122.852 119.914 -0.144 0.000 2.623 113 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 113 V C -1.073 174.876 176.094 -0.240 0.000 1.054 113 V CA -0.813 61.259 62.300 -0.381 0.000 0.882 113 V CB 2.141 33.751 31.823 -0.354 0.000 1.002 113 V HN 0.740 nan 8.190 nan 0.000 0.424 114 D N 3.809 124.044 120.400 -0.276 0.000 2.481 114 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 114 D C -0.975 175.283 176.300 -0.070 0.000 1.109 114 D CA -0.205 53.786 54.000 -0.015 0.000 0.845 114 D CB 2.097 43.013 40.800 0.193 0.000 1.160 114 D HN 0.252 nan 8.370 nan 0.000 0.534 115 F N 1.354 121.335 119.950 0.052 0.000 2.427 115 F HA 0.217 4.744 4.527 0.000 0.000 0.352 115 F C 0.606 176.459 175.800 0.088 0.000 1.100 115 F CA -0.291 57.750 58.000 0.068 0.000 1.191 115 F CB 1.176 40.228 39.000 0.087 0.000 1.128 115 F HN -0.020 nan 8.300 nan 0.000 0.533 116 V N 4.966 125.041 119.914 0.269 0.000 2.443 116 V HA 0.272 4.392 4.120 -0.000 0.000 0.293 116 V C -0.972 175.193 176.094 0.119 0.000 1.021 116 V CA -1.004 61.386 62.300 0.150 0.000 0.848 116 V CB 1.050 32.962 31.823 0.148 0.000 0.998 116 V HN 0.538 nan 8.190 nan 0.000 0.424 117 Y N 1.535 121.861 120.300 0.043 0.000 2.361 117 Y HA 0.748 5.298 4.550 -0.000 0.000 0.332 117 Y C 0.376 176.271 175.900 -0.008 0.000 1.101 117 Y CA -0.988 57.112 58.100 -0.001 0.000 1.137 117 Y CB 0.818 39.260 38.460 -0.032 0.000 1.207 117 Y HN 0.467 nan 8.280 nan 0.000 0.463 118 T N 4.037 118.648 114.554 0.094 0.000 2.779 118 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 118 T C 0.013 174.727 174.700 0.024 0.000 0.938 118 T CA -0.217 61.858 62.100 -0.041 0.000 1.119 118 T CB -0.012 68.795 68.868 -0.101 0.000 0.891 118 T HN 0.804 nan 8.240 nan 0.000 0.526 119 D N 1.434 121.785 120.400 -0.081 0.000 2.599 119 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 119 D C 0.088 176.326 176.300 -0.103 0.000 1.313 119 D CA -0.266 53.727 54.000 -0.012 0.000 0.815 119 D CB -0.154 40.662 40.800 0.028 0.000 1.077 119 D HN 0.387 nan 8.370 nan 0.000 0.492 120 V N -3.156 116.654 119.914 -0.173 0.000 2.876 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.312 120 V C 0.462 176.423 176.094 -0.221 0.000 1.085 120 V CA -0.876 61.262 62.300 -0.270 0.000 0.945 120 V CB 1.532 33.172 31.823 -0.304 0.000 1.017 120 V HN 0.267 nan 8.190 nan 0.000 0.428 121 H N 0.468 119.510 119.070 -0.046 0.000 3.010 121 H HA -0.167 4.388 4.556 -0.000 0.000 0.272 121 H C 1.244 176.609 175.328 0.062 0.000 1.151 121 H CA 1.105 57.173 56.048 0.034 0.000 1.159 121 H CB -1.452 28.376 29.762 0.110 0.000 1.295 121 H HN 0.597 nan 8.280 nan 0.000 0.344 122 V N 0.334 120.254 119.914 0.010 0.000 2.283 122 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 122 V C 2.734 178.540 176.094 -0.479 0.000 1.039 122 V CA 2.022 64.212 62.300 -0.182 0.000 1.016 122 V CB -0.761 30.985 31.823 -0.129 0.000 0.650 122 V HN 0.614 nan 8.190 nan 0.000 0.449 123 A N 0.129 122.813 122.820 -0.227 0.000 1.908 123 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 123 A C 2.085 179.651 177.584 -0.031 0.000 1.181 123 A CA 2.130 54.113 52.037 -0.090 0.000 0.627 123 A CB -0.566 18.439 19.000 0.008 0.000 0.818 123 A HN 0.569 nan 8.150 nan 0.000 0.445 124 E N 0.382 120.584 120.200 0.004 0.000 2.118 124 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 124 E C 2.304 178.945 176.600 0.068 0.000 0.992 124 E CA 1.543 57.985 56.400 0.070 0.000 0.804 124 E CB -0.284 29.501 29.700 0.141 0.000 0.741 124 E HN 0.609 nan 8.360 nan 0.000 0.458 125 S N -0.065 115.648 115.700 0.021 0.000 2.368 125 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 125 S C 1.613 176.299 174.600 0.144 0.000 1.029 125 S CA 0.942 59.166 58.200 0.040 0.000 0.988 125 S CB -0.355 62.833 63.200 -0.020 0.000 0.838 125 S HN 0.263 nan 8.310 nan 0.000 0.462 126 Y N 1.984 122.335 120.300 0.085 0.000 2.181 126 Y HA -0.014 4.536 4.550 0.000 0.000 0.288 126 Y C 2.444 178.374 175.900 0.050 0.000 1.146 126 Y CA 0.083 58.221 58.100 0.062 0.000 1.164 126 Y CB -1.013 37.486 38.460 0.066 0.000 0.982 126 Y HN 0.352 nan 8.280 nan 0.000 0.515 127 E N -0.287 120.038 120.200 0.210 0.000 2.051 127 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 127 E C 2.354 179.015 176.600 0.101 0.000 0.991 127 E CA 1.065 57.543 56.400 0.129 0.000 0.799 127 E CB -0.200 29.559 29.700 0.098 0.000 0.748 127 E HN 0.391 nan 8.360 nan 0.000 0.449 128 A N 0.593 123.472 122.820 0.097 0.000 2.067 128 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 128 A C 1.935 179.560 177.584 0.069 0.000 1.158 128 A CA 0.800 52.880 52.037 0.071 0.000 0.661 128 A CB -0.286 18.751 19.000 0.062 0.000 0.801 128 A HN 0.157 nan 8.150 nan 0.000 0.452 129 L N -1.454 119.826 121.223 0.095 0.000 2.591 129 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 129 L C 1.542 178.447 176.870 0.057 0.000 1.133 129 L CA 0.623 55.507 54.840 0.075 0.000 0.880 129 L CB 0.133 42.251 42.059 0.098 0.000 1.033 129 L HN 0.552 nan 8.230 nan 0.000 0.450 130 G N -1.205 107.632 108.800 0.061 0.000 2.184 130 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 130 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 130 G C -0.146 174.780 174.900 0.044 0.000 0.995 130 G CA -0.477 44.649 45.100 0.043 0.000 0.651 130 G HN 0.250 nan 8.290 nan 0.000 0.511 131 D N 1.149 121.587 120.400 0.063 0.000 2.329 131 D HA 0.536 5.176 4.640 -0.000 0.000 0.246 131 D C 1.253 177.589 176.300 0.060 0.000 1.111 131 D CA 0.605 54.639 54.000 0.057 0.000 0.941 131 D CB 1.389 42.236 40.800 0.079 0.000 1.169 131 D HN 0.494 nan 8.370 nan 0.000 0.441 132 S N -0.267 115.462 115.700 0.048 0.000 2.589 132 S HA 0.305 4.775 4.470 -0.000 0.000 0.265 132 S C 1.223 175.859 174.600 0.060 0.000 1.342 132 S CA -0.128 58.100 58.200 0.046 0.000 1.005 132 S CB 1.226 64.447 63.200 0.035 0.000 0.909 132 S HN 0.464 nan 8.310 nan 0.000 0.555 133 A N 1.656 124.508 122.820 0.054 0.000 1.933 133 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 133 A C 2.139 179.758 177.584 0.058 0.000 1.175 133 A CA 1.233 53.304 52.037 0.058 0.000 0.628 133 A CB -0.849 18.178 19.000 0.045 0.000 0.814 133 A HN 0.807 nan 8.150 nan 0.000 0.444 134 I N -0.181 120.417 120.570 0.047 0.000 2.179 134 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 134 I C 2.497 178.646 176.117 0.054 0.000 1.088 134 I CA 2.122 63.448 61.300 0.043 0.000 1.357 134 I CB -1.224 36.795 38.000 0.032 0.000 1.051 134 I HN 0.524 nan 8.210 nan 0.000 0.409 135 E N 1.399 121.631 120.200 0.053 0.000 2.107 135 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 135 E C 2.171 178.825 176.600 0.090 0.000 0.982 135 E CA 1.463 57.894 56.400 0.052 0.000 0.809 135 E CB -0.155 29.565 29.700 0.034 0.000 0.756 135 E HN 0.341 nan 8.360 nan 0.000 0.459 136 A N 1.181 124.076 122.820 0.125 0.000 1.917 136 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 136 A C 2.325 180.052 177.584 0.239 0.000 1.182 136 A CA 2.030 54.208 52.037 0.235 0.000 0.633 136 A CB -0.713 18.417 19.000 0.217 0.000 0.819 136 A HN 0.322 nan 8.150 nan 0.000 0.448 137 R N -0.650 119.932 120.500 0.137 0.000 2.075 137 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 137 R C 2.421 178.787 176.300 0.109 0.000 1.126 137 R CA 1.418 57.582 56.100 0.106 0.000 0.963 137 R CB -0.328 30.011 30.300 0.064 0.000 0.858 137 R HN 0.537 nan 8.270 nan 0.000 0.435 138 R N 0.751 121.305 120.500 0.091 0.000 2.096 138 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 138 R C 1.873 178.230 176.300 0.094 0.000 1.139 138 R CA 2.189 58.332 56.100 0.072 0.000 0.952 138 R CB -0.043 30.286 30.300 0.049 0.000 0.854 138 R HN 0.174 nan 8.270 nan 0.000 0.436 139 K N -0.413 120.062 120.400 0.124 0.000 2.103 139 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 139 K C 2.048 178.820 176.600 0.286 0.000 1.052 139 K CA 1.163 57.523 56.287 0.122 0.000 0.945 139 K CB -0.078 32.403 32.500 -0.031 0.000 0.722 139 K HN 0.237 nan 8.250 nan 0.000 0.443 140 A N 0.836 123.899 122.820 0.405 0.000 1.883 140 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 140 A C 2.334 180.021 177.584 0.172 0.000 1.186 140 A CA 1.589 53.811 52.037 0.307 0.000 0.624 140 A CB -0.798 18.276 19.000 0.124 0.000 0.822 140 A HN 0.072 nan 8.150 nan 0.000 0.444 141 V N 0.304 120.291 119.914 0.121 0.000 2.295 141 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 141 V C 2.583 178.719 176.094 0.069 0.000 1.049 141 V CA 2.467 64.813 62.300 0.076 0.000 1.024 141 V CB -0.644 31.211 31.823 0.053 0.000 0.648 141 V HN 0.702 nan 8.190 nan 0.000 0.447 142 K N 0.031 120.477 120.400 0.076 0.000 2.026 142 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 142 K C 1.996 178.635 176.600 0.065 0.000 1.048 142 K CA 1.938 58.259 56.287 0.057 0.000 0.929 142 K CB -0.171 32.358 32.500 0.049 0.000 0.713 142 K HN 0.423 nan 8.250 nan 0.000 0.439 143 N N 0.838 119.607 118.700 0.114 0.000 2.216 143 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 143 N C 1.833 177.397 175.510 0.090 0.000 1.017 143 N CA 1.025 54.151 53.050 0.127 0.000 0.861 143 N CB -0.114 38.512 38.487 0.232 0.000 0.986 143 N HN 0.253 nan 8.380 nan 0.000 0.428 144 I N 0.986 121.611 120.570 0.091 0.000 2.252 144 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 144 I C 2.264 178.346 176.117 -0.058 0.000 1.102 144 I CA 0.842 62.171 61.300 0.048 0.000 1.385 144 I CB -0.108 37.953 38.000 0.102 0.000 1.064 144 I HN 0.054 nan 8.210 nan 0.000 0.414 145 R N 0.731 121.216 120.500 -0.026 0.000 2.096 145 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 145 R C 2.414 178.660 176.300 -0.089 0.000 1.139 145 R CA 1.691 57.756 56.100 -0.059 0.000 0.952 145 R CB -0.948 29.338 30.300 -0.023 0.000 0.854 145 R HN 0.476 nan 8.270 nan 0.000 0.436 146 G N 0.354 109.123 108.800 -0.053 0.000 2.421 146 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 146 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 146 G C 1.429 176.268 174.900 -0.101 0.000 1.171 146 G CA 0.678 45.747 45.100 -0.051 0.000 0.775 146 G HN 0.243 nan 8.290 nan 0.000 0.543 147 V N 0.736 120.574 119.914 -0.127 0.000 2.453 147 V HA -0.034 4.086 4.120 -0.000 0.000 0.247 147 V C 2.791 178.641 176.094 -0.408 0.000 1.048 147 V CA 2.215 64.401 62.300 -0.190 0.000 1.049 147 V CB -0.343 31.415 31.823 -0.109 0.000 0.672 147 V HN 0.457 nan 8.190 nan 0.000 0.457 148 R N 0.153 120.288 120.500 -0.608 0.000 2.096 148 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 148 R C 2.210 178.306 176.300 -0.340 0.000 1.139 148 R CA 2.100 57.760 56.100 -0.734 0.000 0.952 148 R CB -0.626 29.323 30.300 -0.584 0.000 0.854 148 R HN 0.537 nan 8.270 nan 0.000 0.436 149 A N 1.239 123.926 122.820 -0.221 0.000 1.873 149 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 149 A C 2.068 179.572 177.584 -0.133 0.000 1.186 149 A CA 1.680 53.634 52.037 -0.138 0.000 0.616 149 A CB -0.349 18.595 19.000 -0.094 0.000 0.823 149 A HN 0.401 nan 8.150 nan 0.000 0.442 150 K N -0.402 119.915 120.400 -0.138 0.000 2.063 150 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 150 K C 1.766 178.259 176.600 -0.178 0.000 1.048 150 K CA 1.647 57.861 56.287 -0.121 0.000 0.928 150 K CB -0.405 32.042 32.500 -0.088 0.000 0.713 150 K HN 0.557 nan 8.250 nan 0.000 0.442 151 I N 0.745 121.160 120.570 -0.259 0.000 2.202 151 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 151 I C 2.181 178.154 176.117 -0.240 0.000 1.091 151 I CA 1.235 62.311 61.300 -0.373 0.000 1.368 151 I CB -0.547 37.194 38.000 -0.432 0.000 1.058 151 I HN 0.136 nan 8.210 nan 0.000 0.410 152 T N 0.054 114.514 114.554 -0.157 0.000 2.720 152 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 152 T C 1.922 176.587 174.700 -0.059 0.000 1.037 152 T CA 2.092 64.144 62.100 -0.079 0.000 1.144 152 T CB -0.453 68.378 68.868 -0.062 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.444 153 T N 1.904 116.416 114.554 -0.069 0.000 2.708 153 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 153 T C 2.320 177.001 174.700 -0.031 0.000 1.037 153 T CA 1.669 63.744 62.100 -0.042 0.000 1.146 153 T CB -0.817 68.026 68.868 -0.042 0.000 0.865 153 T HN 0.414 nan 8.240 nan 0.000 0.435 154 T N 1.974 116.491 114.554 -0.060 0.000 2.653 154 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 154 T C 2.114 176.832 174.700 0.030 0.000 1.035 154 T CA 1.344 63.425 62.100 -0.032 0.000 1.154 154 T CB -0.653 68.145 68.868 -0.117 0.000 0.862 154 T HN 0.165 nan 8.240 nan 0.000 0.441 155 V N 1.994 121.922 119.914 0.023 0.000 2.453 155 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 155 V C 2.370 178.504 176.094 0.067 0.000 1.048 155 V CA 1.316 63.673 62.300 0.095 0.000 1.049 155 V CB -0.578 31.315 31.823 0.118 0.000 0.672 155 V HN 0.416 nan 8.190 nan 0.000 0.457 156 N N 0.189 118.911 118.700 0.035 0.000 2.142 156 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 156 N C 1.885 177.415 175.510 0.032 0.000 1.023 156 N CA 1.397 54.464 53.050 0.029 0.000 0.852 156 N CB -0.175 38.320 38.487 0.013 0.000 0.998 156 N HN 0.596 nan 8.380 nan 0.000 0.424 157 E N 0.353 120.572 120.200 0.032 0.000 2.047 157 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 157 E C 1.766 178.396 176.600 0.050 0.000 0.987 157 E CA 0.776 57.198 56.400 0.036 0.000 0.799 157 E CB 0.051 29.771 29.700 0.035 0.000 0.752 157 E HN 0.252 nan 8.360 nan 0.000 0.449 158 L N -0.392 120.873 121.223 0.070 0.000 2.270 158 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 158 L C 0.773 177.686 176.870 0.072 0.000 1.104 158 L CA 0.433 55.322 54.840 0.082 0.000 0.804 158 L CB 0.400 42.531 42.059 0.120 0.000 0.937 158 L HN 0.070 nan 8.230 nan 0.000 0.450 159 D N -1.322 119.120 120.400 0.070 0.000 2.968 159 D HA 0.153 4.793 4.640 -0.000 0.000 0.301 159 D C -1.903 174.427 176.300 0.050 0.000 1.226 159 D CA -1.548 52.488 54.000 0.060 0.000 0.746 159 D CB 0.732 41.574 40.800 0.071 0.000 1.278 159 D HN -0.191 nan 8.370 nan 0.000 0.544 160 P HA -0.158 nan 4.420 nan 0.000 0.218 160 P C 1.126 178.443 177.300 0.029 0.000 1.154 160 P CA 1.551 64.669 63.100 0.031 0.000 0.872 160 P CB 0.269 31.984 31.700 0.025 0.000 0.790 161 A N -1.303 121.535 122.820 0.029 0.000 2.206 161 A HA 0.332 4.652 4.320 -0.000 0.000 0.211 161 A C 1.687 179.288 177.584 0.029 0.000 1.158 161 A CA 0.874 52.926 52.037 0.025 0.000 0.761 161 A CB -1.373 17.640 19.000 0.022 0.000 0.801 161 A HN 0.260 nan 8.150 nan 0.000 0.473 162 G N -1.688 107.135 108.800 0.038 0.000 2.225 162 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.267 162 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.267 162 G C 1.000 175.923 174.900 0.039 0.000 1.024 162 G CA 0.953 46.078 45.100 0.042 0.000 0.784 162 G HN 1.344 nan 8.290 nan 0.000 0.507 163 A N -0.656 122.186 122.820 0.037 0.000 1.898 163 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 163 A C 2.339 179.946 177.584 0.038 0.000 1.183 163 A CA 1.875 53.931 52.037 0.033 0.000 0.622 163 A CB -0.062 18.954 19.000 0.028 0.000 0.824 163 A HN 0.515 nan 8.150 nan 0.000 0.444 164 R N -2.747 117.779 120.500 0.043 0.000 2.412 164 R HA 0.339 4.679 4.340 -0.000 0.000 0.212 164 R C -0.765 175.562 176.300 0.045 0.000 0.878 164 R CA -0.160 55.966 56.100 0.043 0.000 1.022 164 R CB 0.409 30.729 30.300 0.033 0.000 1.265 164 R HN 0.370 nan 8.270 nan 0.000 0.620 165 L N 0.714 121.971 121.223 0.057 0.000 2.356 165 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 165 L C -1.316 175.622 176.870 0.113 0.000 0.996 165 L CA -0.440 54.443 54.840 0.072 0.000 0.822 165 L CB 1.711 43.828 42.059 0.096 0.000 1.256 165 L HN 0.021 nan 8.230 nan 0.000 0.413 166 C N 3.207 122.588 119.300 0.136 0.000 2.994 166 C HA 0.823 5.283 4.460 -0.000 0.000 0.304 166 C C -0.515 174.609 174.990 0.224 0.000 1.273 166 C CA -0.883 58.222 59.018 0.145 0.000 1.537 166 C CB 2.094 29.898 27.740 0.106 0.000 2.001 166 C HN 0.711 nan 8.230 nan 0.000 0.471 167 V N 3.596 123.626 119.914 0.194 0.000 2.735 167 V HA 0.944 5.064 4.120 -0.000 0.000 0.310 167 V C -0.875 175.304 176.094 0.141 0.000 1.061 167 V CA -0.233 62.210 62.300 0.239 0.000 0.913 167 V CB 1.746 33.697 31.823 0.212 0.000 1.005 167 V HN 1.097 nan 8.190 nan 0.000 0.428 168 R N 5.264 125.817 120.500 0.089 0.000 2.716 168 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 168 R C -3.236 172.793 176.300 -0.453 0.000 1.028 168 R CA -1.593 54.437 56.100 -0.117 0.000 0.883 168 R CB 1.830 31.979 30.300 -0.251 0.000 1.250 168 R HN 0.467 nan 8.270 nan 0.000 0.465 172 E N 0.884 120.810 120.200 -0.457 0.000 2.204 172 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 172 E C 0.819 177.080 176.600 -0.564 0.000 0.990 172 E CA 1.429 57.526 56.400 -0.504 0.000 0.821 172 E CB -0.284 29.039 29.700 -0.628 0.000 0.750 172 E HN 0.626 nan 8.360 nan 0.000 0.477 173 F N 1.064 120.744 119.950 -0.451 0.000 2.604 173 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 173 F C 2.061 177.394 175.800 -0.778 0.000 1.131 173 F CA 0.719 58.348 58.000 -0.619 0.000 1.457 173 F CB -0.237 38.286 39.000 -0.795 0.000 1.095 173 F HN 0.058 nan 8.300 nan 0.000 0.574 174 Q N -0.386 119.108 119.800 -0.509 0.000 2.291 174 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 174 Q C 2.038 177.970 176.000 -0.112 0.000 0.970 174 Q CA 1.489 57.116 55.803 -0.294 0.000 0.876 174 Q CB -0.278 28.331 28.738 -0.215 0.000 0.935 174 Q HN 0.427 nan 8.270 nan 0.000 0.455 175 S N -0.255 115.371 115.700 -0.124 0.000 2.577 175 S HA 0.032 4.502 4.470 -0.000 0.000 0.219 175 S C 0.399 174.994 174.600 -0.008 0.000 0.962 175 S CA -0.576 57.590 58.200 -0.056 0.000 0.921 175 S CB 0.043 63.197 63.200 -0.077 0.000 0.789 175 S HN 0.182 nan 8.310 nan 0.000 0.497 176 N N 2.077 120.793 118.700 0.027 0.000 2.422 176 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 176 N C 0.691 176.277 175.510 0.125 0.000 1.063 176 N CA 0.073 53.179 53.050 0.095 0.000 0.959 176 N CB 1.243 39.844 38.487 0.190 0.000 1.087 176 N HN 0.463 nan 8.380 nan 0.000 0.483 177 E N 3.482 123.731 120.200 0.081 0.000 2.085 177 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 177 E C 1.474 178.122 176.600 0.079 0.000 0.994 177 E CA 1.339 57.782 56.400 0.072 0.000 0.801 177 E CB 0.053 29.777 29.700 0.040 0.000 0.743 177 E HN 0.762 nan 8.360 nan 0.000 0.453 178 A N 0.361 123.223 122.820 0.070 0.000 1.902 178 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 178 A C 2.033 179.652 177.584 0.058 0.000 1.181 178 A CA 1.588 53.651 52.037 0.043 0.000 0.623 178 A CB -0.941 18.070 19.000 0.019 0.000 0.818 178 A HN 0.583 nan 8.150 nan 0.000 0.443 179 Y N 0.508 120.798 120.300 -0.017 0.000 2.145 179 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 179 Y C 2.497 178.410 175.900 0.021 0.000 1.145 179 Y CA 2.157 60.244 58.100 -0.021 0.000 1.148 179 Y CB -0.338 38.122 38.460 -0.001 0.000 0.981 179 Y HN 0.241 nan 8.280 nan 0.000 0.507 180 R N 0.224 120.889 120.500 0.274 0.000 2.105 180 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 180 R C 2.205 178.539 176.300 0.058 0.000 1.135 180 R CA 1.892 58.102 56.100 0.184 0.000 0.967 180 R CB -0.296 30.101 30.300 0.161 0.000 0.861 180 R HN 0.533 nan 8.270 nan 0.000 0.442 181 E N 0.516 120.732 120.200 0.026 0.000 2.072 181 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 181 E C 2.065 178.634 176.600 -0.052 0.000 0.985 181 E CA 0.956 57.351 56.400 -0.008 0.000 0.801 181 E CB -0.062 29.634 29.700 -0.007 0.000 0.750 181 E HN 0.255 nan 8.360 nan 0.000 0.452 182 L N 0.506 121.674 121.223 -0.092 0.000 2.017 182 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 182 L C 2.750 179.520 176.870 -0.167 0.000 1.073 182 L CA 1.328 56.083 54.840 -0.142 0.000 0.745 182 L CB -0.593 41.354 42.059 -0.186 0.000 0.894 182 L HN 0.311 nan 8.230 nan 0.000 0.432 183 H N 0.065 118.942 119.070 -0.321 0.000 2.321 183 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 183 H C 2.150 177.392 175.328 -0.144 0.000 1.087 183 H CA 1.667 57.542 56.048 -0.288 0.000 1.319 183 H CB 0.316 29.870 29.762 -0.347 0.000 1.379 183 H HN 0.349 nan 8.280 nan 0.000 0.501 184 A N 0.704 123.500 122.820 -0.040 0.000 1.877 184 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 184 A C 2.243 179.766 177.584 -0.102 0.000 1.186 184 A CA 1.972 53.977 52.037 -0.053 0.000 0.620 184 A CB -0.796 18.207 19.000 0.006 0.000 0.822 184 A HN 0.630 nan 8.150 nan 0.000 0.443 185 D N -0.715 119.628 120.400 -0.096 0.000 2.104 185 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 185 D C 1.775 177.999 176.300 -0.127 0.000 0.994 185 D CA 1.551 55.494 54.000 -0.095 0.000 0.830 185 D CB -0.177 40.572 40.800 -0.085 0.000 0.959 185 D HN 0.259 nan 8.370 nan 0.000 0.452 186 L N -0.126 120.991 121.223 -0.176 0.000 2.017 186 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 186 L C 1.998 178.745 176.870 -0.204 0.000 1.073 186 L CA 1.491 56.212 54.840 -0.198 0.000 0.745 186 L CB -0.882 41.026 42.059 -0.253 0.000 0.894 186 L HN 0.142 nan 8.230 nan 0.000 0.432 187 L N -0.536 120.528 121.223 -0.265 0.000 2.079 187 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 187 L C 2.486 179.282 176.870 -0.124 0.000 1.081 187 L CA 2.210 56.925 54.840 -0.209 0.000 0.752 187 L CB -1.434 40.484 42.059 -0.235 0.000 0.896 187 L HN 0.319 nan 8.230 nan 0.000 0.433 188 T N -1.274 113.217 114.554 -0.106 0.000 2.737 188 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 188 T C 2.077 176.736 174.700 -0.068 0.000 1.038 188 T CA 1.140 63.197 62.100 -0.071 0.000 1.144 188 T CB -0.074 68.758 68.868 -0.060 0.000 0.866 188 T HN 0.255 nan 8.240 nan 0.000 0.434 189 R N 0.555 121.008 120.500 -0.079 0.000 2.091 189 R HA 0.022 4.362 4.340 -0.000 0.000 0.238 189 R C 2.441 178.699 176.300 -0.069 0.000 1.136 189 R CA 1.104 57.161 56.100 -0.071 0.000 0.959 189 R CB -0.585 29.668 30.300 -0.079 0.000 0.856 189 R HN 0.347 nan 8.270 nan 0.000 0.437 190 L N 0.779 121.953 121.223 -0.082 0.000 2.079 190 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 190 L C 2.623 179.459 176.870 -0.057 0.000 1.081 190 L CA 1.429 56.225 54.840 -0.073 0.000 0.752 190 L CB -0.357 41.650 42.059 -0.086 0.000 0.896 190 L HN 0.197 nan 8.230 nan 0.000 0.433 191 K N -0.136 120.231 120.400 -0.055 0.000 2.076 191 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 191 K C 1.442 178.022 176.600 -0.035 0.000 1.051 191 K CA 1.439 57.701 56.287 -0.042 0.000 0.949 191 K CB 0.137 32.614 32.500 -0.039 0.000 0.726 191 K HN 0.170 nan 8.250 nan 0.000 0.443 192 D N 0.587 120.964 120.400 -0.037 0.000 2.289 192 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 192 D C -0.140 176.142 176.300 -0.030 0.000 0.966 192 D CA 0.843 54.824 54.000 -0.031 0.000 0.868 192 D CB 0.151 40.932 40.800 -0.032 0.000 0.943 192 D HN 0.183 nan 8.370 nan 0.000 0.514 193 D N 0.256 120.635 120.400 -0.035 0.000 2.446 193 D HA 0.028 4.668 4.640 -0.000 0.000 0.251 193 D C 0.852 177.134 176.300 -0.031 0.000 1.137 193 D CA -0.257 53.724 54.000 -0.032 0.000 0.890 193 D CB 0.914 41.693 40.800 -0.036 0.000 1.071 193 D HN 0.125 nan 8.370 nan 0.000 0.528 194 E N 1.894 122.079 120.200 -0.025 0.000 2.274 194 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 194 E C -0.046 176.541 176.600 -0.023 0.000 0.996 194 E CA 0.226 56.612 56.400 -0.023 0.000 0.840 194 E CB 0.217 29.906 29.700 -0.019 0.000 0.772 194 E HN 0.314 nan 8.360 nan 0.000 0.491 198 A N 1.086 123.890 122.820 -0.027 0.000 1.902 198 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 198 A C 1.871 179.443 177.584 -0.019 0.000 1.181 198 A CA 1.850 53.875 52.037 -0.020 0.000 0.623 198 A CB -0.533 18.458 19.000 -0.015 0.000 0.818 198 A HN 0.122 nan 8.150 nan 0.000 0.443 199 V N -0.564 119.336 119.914 -0.022 0.000 2.287 199 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 199 V C 2.667 178.744 176.094 -0.028 0.000 1.053 199 V CA 2.191 64.479 62.300 -0.021 0.000 1.027 199 V CB -1.287 30.522 31.823 -0.023 0.000 0.646 199 V HN 0.713 nan 8.190 nan 0.000 0.447 200 C N -0.578 118.697 119.300 -0.041 0.000 2.425 200 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 200 C C 2.851 177.819 174.990 -0.036 0.000 1.280 200 C CA 0.636 59.623 59.018 -0.053 0.000 1.744 200 C CB -1.111 26.587 27.740 -0.069 0.000 1.989 200 C HN 0.584 nan 8.230 nan 0.000 0.491 201 Q N 0.573 120.358 119.800 -0.026 0.000 2.119 201 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 201 Q C 1.689 177.688 176.000 -0.002 0.000 0.972 201 Q CA 1.688 57.483 55.803 -0.013 0.000 0.847 201 Q CB -0.567 28.164 28.738 -0.011 0.000 0.903 201 Q HN 0.695 nan 8.270 nan 0.000 0.433 202 D N 0.577 120.975 120.400 -0.003 0.000 2.097 202 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 202 D C 2.002 178.311 176.300 0.015 0.000 0.989 202 D CA 0.822 54.825 54.000 0.005 0.000 0.827 202 D CB -0.062 40.740 40.800 0.004 0.000 0.966 202 D HN 0.110 nan 8.370 nan 0.000 0.456 203 L N -0.449 120.778 121.223 0.006 0.000 2.083 203 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 203 L C 2.494 179.390 176.870 0.044 0.000 1.083 203 L CA 0.451 55.298 54.840 0.011 0.000 0.752 203 L CB -0.297 41.744 42.059 -0.031 0.000 0.899 203 L HN 0.058 nan 8.230 nan 0.000 0.433 204 V N -0.090 119.845 119.914 0.034 0.000 2.295 204 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 204 V C 2.605 178.767 176.094 0.112 0.000 1.049 204 V CA 1.800 64.153 62.300 0.088 0.000 1.024 204 V CB -0.527 31.324 31.823 0.046 0.000 0.648 204 V HN 0.420 nan 8.190 nan 0.000 0.447 205 R N -0.651 119.882 120.500 0.054 0.000 2.096 205 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 205 R C 2.545 178.863 176.300 0.030 0.000 1.127 205 R CA 1.053 57.171 56.100 0.029 0.000 0.968 205 R CB -0.345 29.962 30.300 0.013 0.000 0.861 205 R HN 0.316 nan 8.270 nan 0.000 0.440 206 R N 0.354 120.886 120.500 0.052 0.000 2.083 206 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 206 R C 2.021 178.367 176.300 0.077 0.000 1.137 206 R CA 1.322 57.454 56.100 0.054 0.000 0.951 206 R CB -0.972 29.367 30.300 0.065 0.000 0.851 206 R HN 0.242 nan 8.270 nan 0.000 0.434 207 F N 1.294 121.225 119.950 -0.031 0.000 2.134 207 F HA -0.114 4.413 4.527 0.000 0.000 0.299 207 F C 1.965 177.744 175.800 -0.035 0.000 1.097 207 F CA 1.290 59.267 58.000 -0.037 0.000 1.264 207 F CB -0.336 38.629 39.000 -0.058 0.000 1.001 207 F HN -0.089 nan 8.300 nan 0.000 0.479 208 L N 0.034 121.101 121.223 -0.260 0.000 2.141 208 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 208 L C 2.679 179.400 176.870 -0.248 0.000 1.094 208 L CA 1.280 55.912 54.840 -0.346 0.000 0.763 208 L CB -0.907 41.068 42.059 -0.139 0.000 0.908 208 L HN 0.348 nan 8.230 nan 0.000 0.437 209 S N -1.309 114.305 115.700 -0.144 0.000 2.474 209 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 209 S C 1.933 176.468 174.600 -0.109 0.000 0.997 209 S CA 1.213 59.355 58.200 -0.097 0.000 0.949 209 S CB -0.591 62.580 63.200 -0.048 0.000 0.766 209 S HN 0.576 nan 8.310 nan 0.000 0.517 210 T N -2.134 112.324 114.554 -0.160 0.000 3.054 210 T HA 0.386 4.736 4.350 -0.000 0.000 0.259 210 T C 0.721 175.316 174.700 -0.176 0.000 1.092 210 T CA 0.804 62.819 62.100 -0.140 0.000 1.121 210 T CB -0.365 68.442 68.868 -0.102 0.000 0.912 210 T HN 0.736 nan 8.240 nan 0.000 0.489 218 A N -0.164 122.644 122.820 -0.020 0.000 2.279 218 A HA 0.806 5.126 4.320 -0.000 0.000 0.303 218 A C 0.792 178.372 177.584 -0.006 0.000 1.108 218 A CA 0.743 52.770 52.037 -0.016 0.000 0.830 218 A CB 0.459 19.445 19.000 -0.024 0.000 1.106 218 A HN 1.838 nan 8.150 nan 0.000 0.493 219 T N -1.900 112.653 114.554 -0.001 0.000 2.881 219 T HA 0.537 4.887 4.350 -0.000 0.000 0.278 219 T C 1.296 175.999 174.700 0.005 0.000 0.982 219 T CA 0.025 62.128 62.100 0.004 0.000 0.989 219 T CB 1.125 69.998 68.868 0.008 0.000 1.058 219 T HN 1.254 nan 8.240 nan 0.000 0.529 220 A N 0.895 123.719 122.820 0.006 0.000 1.940 220 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 220 A C 2.421 180.011 177.584 0.011 0.000 1.176 220 A CA 2.220 54.261 52.037 0.007 0.000 0.631 220 A CB -1.823 17.181 19.000 0.006 0.000 0.814 220 A HN 0.937 nan 8.150 nan 0.000 0.446 221 T N 0.040 114.603 114.554 0.015 0.000 2.708 221 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 221 T C 2.028 176.742 174.700 0.024 0.000 1.037 221 T CA 1.701 63.814 62.100 0.021 0.000 1.146 221 T CB -0.319 68.565 68.868 0.027 0.000 0.865 221 T HN 0.642 nan 8.240 nan 0.000 0.435 222 Q N 0.758 120.570 119.800 0.021 0.000 2.135 222 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 222 Q C 2.403 178.414 176.000 0.018 0.000 0.981 222 Q CA 1.420 57.235 55.803 0.020 0.000 0.856 222 Q CB -0.166 28.578 28.738 0.010 0.000 0.902 222 Q HN 0.641 nan 8.270 nan 0.000 0.425 223 E N 0.228 120.436 120.200 0.014 0.000 2.047 223 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 223 E C 2.056 178.663 176.600 0.011 0.000 0.987 223 E CA 1.042 57.451 56.400 0.015 0.000 0.799 223 E CB -0.013 29.692 29.700 0.009 0.000 0.752 223 E HN 0.161 nan 8.360 nan 0.000 0.449 224 Q N 0.857 120.662 119.800 0.007 0.000 2.084 224 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 224 Q C 2.083 178.080 176.000 -0.006 0.000 0.978 224 Q CA 1.325 57.128 55.803 -0.001 0.000 0.844 224 Q CB -0.231 28.510 28.738 0.005 0.000 0.898 224 Q HN 0.117 nan 8.270 nan 0.000 0.426 225 V N -0.157 119.765 119.914 0.013 0.000 2.427 225 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 225 V C 1.830 177.938 176.094 0.024 0.000 1.051 225 V CA 1.030 63.342 62.300 0.020 0.000 1.048 225 V CB -0.580 31.280 31.823 0.062 0.000 0.666 225 V HN 0.543 nan 8.190 nan 0.000 0.456 229 Y N 2.236 122.354 120.300 -0.303 0.000 2.145 229 Y HA 0.032 4.582 4.550 -0.000 0.000 0.286 229 Y C 2.134 178.011 175.900 -0.038 0.000 1.145 229 Y CA 1.724 59.777 58.100 -0.077 0.000 1.148 229 Y CB -0.276 38.183 38.460 -0.002 0.000 0.981 229 Y HN -0.026 nan 8.280 nan 0.000 0.507 230 I N -1.329 119.356 120.570 0.192 0.000 2.286 230 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 230 I C 2.412 178.520 176.117 -0.015 0.000 1.104 230 I CA 1.005 62.326 61.300 0.034 0.000 1.397 230 I CB -0.482 37.468 38.000 -0.085 0.000 1.072 230 I HN 0.298 nan 8.210 nan 0.000 0.417 231 C N 0.677 119.970 119.300 -0.013 0.000 2.413 231 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 231 C C 3.148 178.238 174.990 0.168 0.000 1.265 231 C CA 0.983 60.003 59.018 0.002 0.000 1.752 231 C CB -1.265 26.439 27.740 -0.059 0.000 1.998 231 C HN 0.597 nan 8.230 nan 0.000 0.489 232 A N 0.375 123.308 122.820 0.188 0.000 1.930 232 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 232 A C 2.011 179.699 177.584 0.174 0.000 1.175 232 A CA 1.569 53.725 52.037 0.198 0.000 0.627 232 A CB -0.477 18.623 19.000 0.166 0.000 0.815 232 A HN 0.730 nan 8.150 nan 0.000 0.443 233 E N -0.337 119.917 120.200 0.091 0.000 2.216 233 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 233 E C 2.239 178.961 176.600 0.204 0.000 0.988 233 E CA 0.520 57.005 56.400 0.142 0.000 0.834 233 E CB -0.230 29.569 29.700 0.166 0.000 0.772 233 E HN 0.607 nan 8.360 nan 0.000 0.479 234 A N 2.251 125.140 122.820 0.115 0.000 1.917 234 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 234 A C -0.322 177.278 177.584 0.026 0.000 1.182 234 A CA 1.371 53.457 52.037 0.080 0.000 0.633 234 A CB -1.453 17.514 19.000 -0.054 0.000 0.819 234 A HN 0.146 nan 8.150 nan 0.000 0.448 235 P HA -0.131 nan 4.420 nan 0.000 0.218 235 P C 1.322 178.536 177.300 -0.142 0.000 1.148 235 P CA 0.830 63.808 63.100 -0.202 0.000 0.822 235 P CB -0.126 31.272 31.700 -0.503 0.000 0.784 236 L N -3.145 117.993 121.223 -0.143 0.000 2.291 236 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 236 L C 1.863 178.530 176.870 -0.339 0.000 1.120 236 L CA 1.070 55.740 54.840 -0.282 0.000 0.799 236 L CB -0.612 41.216 42.059 -0.386 0.000 0.925 236 L HN -0.048 nan 8.230 nan 0.000 0.446 237 F N -0.688 119.203 119.950 -0.098 0.000 2.615 237 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 237 F C 1.978 177.744 175.800 -0.058 0.000 1.124 237 F CA 0.636 58.604 58.000 -0.053 0.000 1.451 237 F CB -0.018 38.911 39.000 -0.118 0.000 1.103 237 F HN -0.061 nan 8.300 nan 0.000 0.569 238 L N -1.349 119.891 121.223 0.028 0.000 2.200 238 L HA 0.083 4.423 4.340 -0.000 0.000 0.200 238 L C 0.206 177.056 176.870 -0.033 0.000 1.072 238 L CA 0.869 55.681 54.840 -0.046 0.000 0.787 238 L CB 0.210 42.215 42.059 -0.089 0.000 0.957 238 L HN -0.132 nan 8.230 nan 0.000 0.459 239 D N -1.676 118.688 120.400 -0.060 0.000 3.602 239 D HA 0.058 4.698 4.640 -0.000 0.000 0.275 239 D C 0.780 177.022 176.300 -0.097 0.000 1.348 239 D CA 0.064 54.028 54.000 -0.060 0.000 0.768 239 D CB 0.416 41.181 40.800 -0.058 0.000 1.373 239 D HN -0.148 nan 8.370 nan 0.000 0.683 240 T N 0.270 114.754 114.554 -0.117 0.000 2.759 240 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 240 T C -1.082 173.527 174.700 -0.152 0.000 1.042 240 T CA 1.203 63.203 62.100 -0.167 0.000 1.140 240 T CB -0.370 68.406 68.868 -0.153 0.000 0.864 240 T HN 0.306 nan 8.240 nan 0.000 0.455 241 P HA -0.073 nan 4.420 nan 0.000 0.216 241 P C 1.548 178.803 177.300 -0.076 0.000 1.153 241 P CA 1.350 64.399 63.100 -0.085 0.000 0.858 241 P CB -0.168 31.510 31.700 -0.036 0.000 0.789 242 A N -1.073 121.710 122.820 -0.061 0.000 1.902 242 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 242 A C 2.175 179.731 177.584 -0.047 0.000 1.181 242 A CA 1.557 53.567 52.037 -0.046 0.000 0.623 242 A CB -1.552 17.425 19.000 -0.038 0.000 0.818 242 A HN 0.131 nan 8.150 nan 0.000 0.443 243 I N -1.093 119.431 120.570 -0.075 0.000 2.333 243 I HA -0.096 4.074 4.170 -0.000 0.000 0.246 243 I C 1.851 177.946 176.117 -0.037 0.000 1.106 243 I CA 0.914 62.179 61.300 -0.058 0.000 1.411 243 I CB -0.052 37.849 38.000 -0.165 0.000 1.082 243 I HN 0.211 nan 8.210 nan 0.000 0.420 244 L N 0.105 121.267 121.223 -0.100 0.000 2.616 244 L HA 0.302 4.642 4.340 -0.000 0.000 0.229 244 L C 1.109 177.917 176.870 -0.103 0.000 1.110 244 L CA 0.173 54.954 54.840 -0.099 0.000 0.884 244 L CB 0.032 41.953 42.059 -0.230 0.000 1.115 244 L HN 0.412 nan 8.230 nan 0.000 0.481 245 G N 1.882 110.629 108.800 -0.088 0.000 2.314 245 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 245 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 245 G C 0.022 174.875 174.900 -0.078 0.000 1.059 245 G CA 0.423 45.485 45.100 -0.063 0.000 0.982 245 G HN 0.254 nan 8.290 nan 0.000 0.505 246 V N -3.713 116.131 119.914 -0.116 0.000 3.019 246 V HA 0.847 4.967 4.120 -0.000 0.000 0.317 246 V C -0.825 175.245 176.094 -0.040 0.000 1.094 246 V CA -1.738 60.505 62.300 -0.096 0.000 1.000 246 V CB 1.778 33.480 31.823 -0.201 0.000 1.060 246 V HN -0.018 nan 8.190 nan 0.000 0.443 247 P HA 0.059 nan 4.420 nan 0.000 0.217 247 P C 0.369 177.686 177.300 0.029 0.000 1.151 247 P CA 1.551 64.660 63.100 0.016 0.000 0.828 247 P CB 0.114 31.831 31.700 0.029 0.000 0.788 248 S N -3.660 112.072 115.700 0.053 0.000 2.615 248 S HA 0.676 5.146 4.470 -0.000 0.000 0.269 248 S C -1.029 173.638 174.600 0.112 0.000 1.161 248 S CA -0.668 57.577 58.200 0.075 0.000 0.817 248 S CB 1.754 65.010 63.200 0.093 0.000 1.131 248 S HN -0.067 nan 8.310 nan 0.000 0.467 249 S N 0.047 115.818 115.700 0.118 0.000 2.535 249 S HA 0.638 5.108 4.470 -0.000 0.000 0.272 249 S C -2.172 172.490 174.600 0.102 0.000 1.149 249 S CA -0.634 57.656 58.200 0.150 0.000 0.888 249 S CB 1.325 64.631 63.200 0.176 0.000 1.110 249 S HN 1.065 nan 8.310 nan 0.000 0.463 250 L N 4.581 125.830 121.223 0.043 0.000 2.280 250 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 250 L C -0.336 176.498 176.870 -0.060 0.000 1.023 250 L CA -0.251 54.611 54.840 0.036 0.000 0.819 250 L CB 1.261 43.394 42.059 0.124 0.000 1.212 250 L HN 0.738 nan 8.230 nan 0.000 0.420 251 N N 4.516 123.210 118.700 -0.010 0.000 2.414 251 N HA 0.259 4.999 4.740 -0.000 0.000 0.256 251 N C -1.484 174.129 175.510 0.171 0.000 1.029 251 N CA -0.208 52.783 53.050 -0.098 0.000 0.948 251 N CB 0.608 38.824 38.487 -0.452 0.000 1.102 251 N HN 0.598 nan 8.380 nan 0.000 0.496 252 C N 3.853 123.232 119.300 0.132 0.000 2.351 252 C HA 0.592 5.052 4.460 -0.000 0.000 0.326 252 C C -0.478 174.749 174.990 0.394 0.000 1.272 252 C CA -0.711 58.439 59.018 0.221 0.000 1.650 252 C CB -0.416 27.398 27.740 0.125 0.000 2.257 252 C HN 0.716 nan 8.230 nan 0.000 0.505 253 Y N 1.739 122.169 120.300 0.217 0.000 2.638 253 Y HA 0.386 4.936 4.550 -0.000 0.000 0.335 253 Y C 1.058 177.040 175.900 0.138 0.000 1.155 253 Y CA -0.796 57.462 58.100 0.263 0.000 1.046 253 Y CB 1.105 39.745 38.460 0.301 0.000 1.303 253 Y HN 0.811 nan 8.280 nan 0.000 0.460 254 H N -0.040 118.729 119.070 -0.501 0.000 2.539 254 H HA 0.323 4.879 4.556 -0.000 0.000 0.267 254 H C -0.877 174.292 175.328 -0.265 0.000 0.982 254 H CA 0.185 55.970 56.048 -0.438 0.000 1.146 254 H CB 0.456 29.708 29.762 -0.850 0.000 1.382 254 H HN 0.553 nan 8.280 nan 0.000 0.577 255 Q N 1.124 120.725 119.800 -0.331 0.000 2.389 255 Q HA 0.348 4.688 4.340 -0.000 0.000 0.277 255 Q C -0.602 175.496 176.000 0.163 0.000 1.082 255 Q CA -0.960 54.808 55.803 -0.058 0.000 0.810 255 Q CB 2.661 31.379 28.738 -0.034 0.000 1.374 255 Q HN 0.325 nan 8.270 nan 0.000 0.422 256 S N 0.836 116.629 115.700 0.155 0.000 2.562 256 S HA 0.237 4.707 4.470 -0.000 0.000 0.281 256 S C 0.034 174.682 174.600 0.079 0.000 1.333 256 S CA -0.762 57.592 58.200 0.256 0.000 1.052 256 S CB 0.402 63.744 63.200 0.238 0.000 0.884 256 S HN 0.568 nan 8.310 nan 0.000 0.506 257 L N 3.647 124.817 121.223 -0.088 0.000 2.559 257 L HA 0.218 4.558 4.340 -0.000 0.000 0.282 257 L C -1.713 174.900 176.870 -0.428 0.000 1.232 257 L CA -0.940 53.566 54.840 -0.557 0.000 0.885 257 L CB -0.067 41.327 42.059 -1.108 0.000 1.131 257 L HN 0.470 nan 8.230 nan 0.000 0.498 258 P HA -0.130 nan 4.420 nan 0.000 0.218 258 P C 1.219 178.364 177.300 -0.257 0.000 1.149 258 P CA 1.393 64.303 63.100 -0.317 0.000 0.817 258 P CB 0.106 31.550 31.700 -0.428 0.000 0.785 259 L N -1.900 119.113 121.223 -0.350 0.000 2.592 259 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 259 L C 2.172 178.876 176.870 -0.276 0.000 1.127 259 L CA 0.175 54.848 54.840 -0.279 0.000 0.884 259 L CB -0.742 41.137 42.059 -0.300 0.000 1.065 259 L HN -0.061 nan 8.230 nan 0.000 0.457 260 A N 0.544 123.162 122.820 -0.337 0.000 1.927 260 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 260 A C 1.442 178.963 177.584 -0.105 0.000 1.185 260 A CA 1.270 53.106 52.037 -0.335 0.000 0.639 260 A CB -0.370 18.104 19.000 -0.876 0.000 0.820 260 A HN 0.536 nan 8.150 nan 0.000 0.451 264 Y N 1.610 121.945 120.300 0.058 0.000 2.658 264 Y HA 0.628 5.178 4.550 -0.000 0.000 0.276 264 Y C 1.056 177.067 175.900 0.185 0.000 1.167 264 Y CA -0.216 57.981 58.100 0.162 0.000 1.230 264 Y CB 0.191 38.834 38.460 0.305 0.000 1.144 264 Y HN 0.095 nan 8.280 nan 0.000 0.529 265 A N 0.481 123.400 122.820 0.164 0.000 2.279 265 A HA 0.638 4.958 4.320 -0.000 0.000 0.303 265 A C 0.397 178.038 177.584 0.094 0.000 1.108 265 A CA -0.800 51.322 52.037 0.142 0.000 0.830 265 A CB 0.730 19.782 19.000 0.086 0.000 1.106 265 A HN 0.119 nan 8.150 nan 0.000 0.493 266 R N -0.189 120.358 120.500 0.078 0.000 2.919 266 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 266 R C 1.135 177.455 176.300 0.034 0.000 1.104 266 R CA 0.896 57.026 56.100 0.051 0.000 1.207 266 R CB -0.800 29.525 30.300 0.042 0.000 1.162 266 R HN 1.946 nan 8.270 nan 0.000 0.561 267 G N -0.384 108.430 108.800 0.023 0.000 2.527 267 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 267 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 267 G C -0.870 174.034 174.900 0.006 0.000 1.291 267 G CA -0.020 45.087 45.100 0.013 0.000 0.904 267 G HN 1.049 nan 8.290 nan 0.000 0.577 268 S N -1.256 114.443 115.700 -0.002 0.000 2.618 268 S HA 1.089 5.559 4.470 -0.000 0.000 0.277 268 S C 0.376 174.964 174.600 -0.019 0.000 1.138 268 S CA 0.659 58.853 58.200 -0.010 0.000 0.844 268 S CB 1.771 64.966 63.200 -0.009 0.000 1.127 268 S HN 3.038 nan 8.310 nan 0.000 0.474 269 G N 0.073 108.857 108.800 -0.028 0.000 2.240 269 G HA2 0.266 4.226 3.960 -0.000 0.000 0.199 269 G HA3 0.266 4.226 3.960 -0.000 0.000 0.199 269 G C -1.672 173.196 174.900 -0.053 0.000 1.342 269 G CA -0.424 44.653 45.100 -0.039 0.000 1.145 269 G HN 1.421 nan 8.290 nan 0.000 0.477 270 L N 1.799 122.981 121.223 -0.069 0.000 2.369 270 L HA 0.751 5.091 4.340 -0.000 0.000 0.279 270 L C 0.130 176.935 176.870 -0.108 0.000 1.108 270 L CA -0.224 54.562 54.840 -0.091 0.000 0.852 270 L CB 0.064 42.059 42.059 -0.107 0.000 1.169 270 L HN 0.559 nan 8.230 nan 0.000 0.452 271 R N 4.291 124.727 120.500 -0.107 0.000 2.673 271 R HA 0.646 4.986 4.340 -0.000 0.000 0.281 271 R C -0.672 175.546 176.300 -0.136 0.000 0.991 271 R CA -0.611 55.414 56.100 -0.125 0.000 0.896 271 R CB 1.624 31.885 30.300 -0.065 0.000 1.201 271 R HN 0.758 nan 8.270 nan 0.000 0.457 272 A N 1.361 124.055 122.820 -0.209 0.000 2.448 272 A HA 0.156 4.476 4.320 -0.000 0.000 0.239 272 A C 0.590 178.160 177.584 -0.022 0.000 1.080 272 A CA 0.144 52.099 52.037 -0.136 0.000 0.779 272 A CB 0.245 19.133 19.000 -0.187 0.000 1.026 272 A HN 0.665 nan 8.150 nan 0.000 0.499 273 S N -0.232 115.472 115.700 0.006 0.000 2.563 273 S HA 0.018 4.488 4.470 -0.000 0.000 0.284 273 S C 1.655 176.293 174.600 0.063 0.000 1.331 273 S CA 0.422 58.636 58.200 0.024 0.000 1.047 273 S CB 0.227 63.438 63.200 0.018 0.000 0.859 273 S HN 0.795 nan 8.310 nan 0.000 0.514 274 R N 3.097 123.630 120.500 0.054 0.000 2.249 274 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 274 R C 0.455 176.804 176.300 0.081 0.000 1.121 274 R CA 1.639 57.782 56.100 0.071 0.000 0.997 274 R CB -0.495 29.835 30.300 0.050 0.000 0.867 274 R HN 0.514 nan 8.270 nan 0.000 0.465 275 N N 0.362 119.104 118.700 0.071 0.000 2.230 275 N HA -0.015 4.725 4.740 -0.000 0.000 0.202 275 N C -0.573 174.992 175.510 0.091 0.000 1.119 275 N CA 0.154 53.247 53.050 0.072 0.000 0.851 275 N CB 0.772 39.286 38.487 0.045 0.000 0.990 275 N HN 0.297 nan 8.380 nan 0.000 0.497 276 Q N 0.455 120.328 119.800 0.122 0.000 2.316 276 Q HA 0.648 4.988 4.340 -0.000 0.000 0.264 276 Q C -0.350 175.795 176.000 0.241 0.000 0.987 276 Q CA -0.634 55.265 55.803 0.160 0.000 0.852 276 Q CB 1.533 30.370 28.738 0.164 0.000 1.287 276 Q HN 0.175 nan 8.270 nan 0.000 0.448 277 G N 1.392 110.299 108.800 0.178 0.000 2.730 277 G HA2 0.539 4.499 3.960 -0.000 0.000 0.289 277 G HA3 0.539 4.499 3.960 -0.000 0.000 0.289 277 G C -1.862 173.035 174.900 -0.006 0.000 1.341 277 G CA -0.514 44.636 45.100 0.084 0.000 0.932 277 G HN 0.680 nan 8.290 nan 0.000 0.481 278 H N -0.875 117.984 119.070 -0.350 0.000 2.717 278 H HA 0.796 5.352 4.556 -0.000 0.000 0.366 278 H C -0.679 174.610 175.328 -0.066 0.000 1.132 278 H CA -0.142 55.766 56.048 -0.235 0.000 1.180 278 H CB 1.813 31.239 29.762 -0.560 0.000 1.678 278 H HN 0.761 nan 8.280 nan 0.000 0.537 279 A N 4.317 126.989 122.820 -0.247 0.000 2.449 279 A HA 0.591 4.911 4.320 -0.000 0.000 0.302 279 A C -1.355 176.005 177.584 -0.373 0.000 1.048 279 A CA -0.706 51.156 52.037 -0.293 0.000 0.708 279 A CB 0.878 19.811 19.000 -0.112 0.000 1.274 279 A HN 0.543 nan 8.150 nan 0.000 0.410 280 I N 1.519 121.919 120.570 -0.284 0.000 2.325 280 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 280 I C -0.430 175.618 176.117 -0.116 0.000 1.019 280 I CA 0.032 61.242 61.300 -0.151 0.000 1.302 280 I CB 1.585 39.538 38.000 -0.077 0.000 1.401 280 I HN 0.264 nan 8.210 nan 0.000 0.485 281 V N 5.841 125.684 119.914 -0.118 0.000 2.409 281 V HA 0.610 4.730 4.120 -0.000 0.000 0.290 281 V C -0.061 175.996 176.094 -0.062 0.000 1.017 281 V CA -0.478 61.693 62.300 -0.216 0.000 0.841 281 V CB 1.596 33.099 31.823 -0.533 0.000 1.003 281 V HN 0.863 nan 8.190 nan 0.000 0.426 282 T N 3.486 118.083 114.554 0.071 0.000 2.906 282 T HA 0.717 5.067 4.350 -0.000 0.000 0.295 282 T C -3.156 171.702 174.700 0.264 0.000 1.075 282 T CA -2.626 59.581 62.100 0.178 0.000 1.005 282 T CB 2.438 71.349 68.868 0.072 0.000 1.136 282 T HN 0.300 nan 8.240 nan 0.000 0.498 283 P HA 0.387 nan 4.420 nan 0.000 0.271 283 P C 0.306 177.546 177.300 -0.100 0.000 1.216 283 P CA 0.232 63.266 63.100 -0.110 0.000 0.776 283 P CB -0.094 31.551 31.700 -0.093 0.000 0.881 284 D N 0.000 120.297 120.400 -0.172 0.000 6.856 284 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 284 D CA 0.000 53.948 54.000 -0.086 0.000 0.868 284 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683