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_B 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 XXXXXXXXXX XXXXEQVCXD 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 0.000 175.820 175.800 0.034 0.000 0.967 49 F CA 0.000 58.022 58.000 0.037 0.000 1.383 49 F CB 0.000 39.035 39.000 0.058 0.000 1.145 50 Q N 1.320 121.268 119.800 0.246 0.000 2.421 50 Q HA 0.780 5.120 4.340 0.001 0.000 0.280 50 Q C -1.584 174.481 176.000 0.108 0.000 1.085 50 Q CA -0.859 55.023 55.803 0.132 0.000 0.807 50 Q CB 2.239 31.023 28.738 0.075 0.000 1.405 50 Q HN 0.675 nan 8.270 nan 0.000 0.419 51 L N 0.867 122.116 121.223 0.042 0.000 2.640 51 L HA 0.631 4.971 4.340 0.001 0.000 0.230 51 L C 0.628 177.503 176.870 0.008 0.000 1.123 51 L CA 0.347 55.193 54.840 0.010 0.000 0.900 51 L CB 0.210 42.199 42.059 -0.116 0.000 1.146 51 L HN 1.005 nan 8.230 nan 0.000 0.484 52 G N 0.101 108.909 108.800 0.014 0.000 2.423 52 G HA2 -0.139 3.822 3.960 0.001 0.000 0.684 52 G HA3 -0.139 3.822 3.960 0.001 0.000 0.684 52 G C 0.002 174.901 174.900 -0.002 0.000 1.309 52 G CA -0.690 44.417 45.100 0.011 0.000 0.950 52 G HN -0.003 nan 8.290 nan 0.000 0.587 53 R N -0.411 120.090 120.500 0.001 0.000 2.148 53 R HA 0.011 4.351 4.340 0.001 0.000 0.227 53 R C 1.515 177.810 176.300 -0.009 0.000 1.103 53 R CA 1.274 57.372 56.100 -0.002 0.000 0.983 53 R CB 0.142 30.444 30.300 0.003 0.000 0.874 53 R HN 0.520 nan 8.270 nan 0.000 0.451 54 R N 0.637 121.128 120.500 -0.014 0.000 2.740 54 R HA 0.296 4.636 4.340 0.001 0.000 0.282 54 R C -1.220 175.056 176.300 -0.039 0.000 0.969 54 R CA -0.664 55.424 56.100 -0.020 0.000 0.918 54 R CB 1.246 31.540 30.300 -0.010 0.000 1.175 54 R HN -0.139 nan 8.270 nan 0.000 0.464 55 I N 4.219 124.759 120.570 -0.049 0.000 2.441 55 I HA 0.430 4.600 4.170 0.001 0.000 0.295 55 I C -2.085 174.000 176.117 -0.053 0.000 0.994 55 I CA -3.044 58.207 61.300 -0.081 0.000 1.144 55 I CB 1.310 39.248 38.000 -0.104 0.000 1.314 55 I HN 0.579 nan 8.210 nan 0.000 0.445 56 P HA 0.257 nan 4.420 nan 0.000 0.275 56 P C -0.535 176.755 177.300 -0.017 0.000 1.228 56 P CA -0.389 62.700 63.100 -0.018 0.000 0.786 56 P CB 0.745 32.444 31.700 -0.002 0.000 0.927 57 E N 0.508 120.709 120.200 0.001 0.000 2.280 57 E HA 0.496 4.846 4.350 0.001 0.000 0.264 57 E C -0.153 176.460 176.600 0.021 0.000 1.064 57 E CA -1.010 55.393 56.400 0.005 0.000 0.900 57 E CB 0.769 30.474 29.700 0.009 0.000 1.123 57 E HN 0.439 nan 8.360 nan 0.000 0.418 58 A N 1.412 124.243 122.820 0.018 0.000 2.498 58 A HA 0.146 4.467 4.320 0.001 0.000 0.239 58 A C 0.134 177.750 177.584 0.053 0.000 1.068 58 A CA 0.258 52.312 52.037 0.029 0.000 0.766 58 A CB 0.461 19.471 19.000 0.016 0.000 1.003 58 A HN 0.404 nan 8.150 nan 0.000 0.497 59 T N 0.932 115.538 114.554 0.087 0.000 2.829 59 T HA 0.582 4.932 4.350 0.001 0.000 0.280 59 T C -0.032 174.741 174.700 0.122 0.000 0.999 59 T CA 0.150 62.317 62.100 0.112 0.000 0.983 59 T CB 0.727 69.689 68.868 0.157 0.000 0.968 59 T HN 1.284 nan 8.240 nan 0.000 0.446 60 A N 4.594 127.473 122.820 0.098 0.000 2.362 60 A HA 0.616 4.936 4.320 0.001 0.000 0.276 60 A C -0.177 177.497 177.584 0.150 0.000 1.153 60 A CA -0.309 51.787 52.037 0.098 0.000 0.813 60 A CB 0.302 19.333 19.000 0.052 0.000 1.081 60 A HN 0.830 nan 8.150 nan 0.000 0.507 61 Q N 1.716 121.639 119.800 0.206 0.000 2.263 61 Q HA 0.348 4.689 4.340 0.001 0.000 0.266 61 Q C -1.143 175.078 176.000 0.369 0.000 1.002 61 Q CA -0.748 55.247 55.803 0.319 0.000 0.790 61 Q CB 1.746 30.824 28.738 0.567 0.000 1.272 61 Q HN 0.807 nan 8.270 nan 0.000 0.435 62 E N 1.015 121.383 120.200 0.280 0.000 2.238 62 E HA -0.275 4.075 4.350 0.001 0.000 0.219 62 E C 0.767 177.474 176.600 0.178 0.000 1.275 62 E CA 1.545 58.103 56.400 0.263 0.000 0.714 62 E CB -1.522 28.419 29.700 0.401 0.000 1.154 62 E HN 1.128 nan 8.360 nan 0.000 0.363 63 G N -2.257 106.546 108.800 0.005 0.000 2.175 63 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 63 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 63 G C 0.022 174.567 174.900 -0.593 0.000 0.982 63 G CA -0.063 44.872 45.100 -0.275 0.000 0.641 63 G HN 0.282 nan 8.290 nan 0.000 0.527 64 F N -0.077 119.821 119.950 -0.088 0.000 2.538 64 F HA 0.751 5.279 4.527 0.000 0.000 0.325 64 F C 0.615 176.333 175.800 -0.137 0.000 1.066 64 F CA -1.148 56.736 58.000 -0.194 0.000 0.946 64 F CB 1.566 40.268 39.000 -0.497 0.000 1.199 64 F HN -0.069 nan 8.300 nan 0.000 0.473 65 L N 2.863 124.116 121.223 0.050 0.000 2.276 65 L HA 0.542 4.882 4.340 0.001 0.000 0.286 65 L C -0.816 176.046 176.870 -0.013 0.000 1.061 65 L CA -0.716 54.139 54.840 0.025 0.000 0.807 65 L CB 1.182 43.247 42.059 0.010 0.000 1.177 65 L HN 0.283 nan 8.230 nan 0.000 0.429 66 V N 4.410 124.322 119.914 -0.003 0.000 2.378 66 V HA 0.399 4.520 4.120 0.001 0.000 0.288 66 V C -0.040 176.029 176.094 -0.041 0.000 1.016 66 V CA -0.583 61.675 62.300 -0.070 0.000 0.840 66 V CB 1.505 33.322 31.823 -0.010 0.000 0.994 66 V HN 0.661 nan 8.190 nan 0.000 0.431 67 R N 6.283 126.739 120.500 -0.074 0.000 2.312 67 R HA 0.438 4.778 4.340 0.001 0.000 0.310 67 R C -2.807 173.447 176.300 -0.077 0.000 1.064 67 R CA -1.858 54.214 56.100 -0.047 0.000 0.983 67 R CB 1.608 31.886 30.300 -0.037 0.000 1.139 67 R HN 0.413 nan 8.270 nan 0.000 0.536 68 P HA -0.046 nan 4.420 nan 0.000 0.266 68 P C -0.227 177.058 177.300 -0.025 0.000 1.195 68 P CA 0.023 63.102 63.100 -0.035 0.000 0.768 68 P CB 0.378 32.106 31.700 0.046 0.000 0.838 69 F N 2.242 122.047 119.950 -0.242 0.000 2.234 69 F HA -0.056 4.471 4.527 0.000 0.000 0.299 69 F C 1.105 176.854 175.800 -0.086 0.000 1.087 69 F CA 1.547 59.424 58.000 -0.205 0.000 1.340 69 F CB 0.082 38.911 39.000 -0.283 0.000 1.031 69 F HN 0.297 nan 8.300 nan 0.000 0.500 70 T N -3.876 110.661 114.554 -0.029 0.000 2.841 70 T HA 0.246 4.597 4.350 0.001 0.000 0.296 70 T C 0.481 175.183 174.700 0.004 0.000 1.166 70 T CA -0.717 61.357 62.100 -0.043 0.000 1.007 70 T CB 1.593 70.492 68.868 0.051 0.000 1.253 70 T HN 0.136 nan 8.240 nan 0.000 0.511 71 Q N -0.117 119.687 119.800 0.006 0.000 2.124 71 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 71 Q C 2.234 178.264 176.000 0.049 0.000 0.977 71 Q CA 1.771 57.589 55.803 0.025 0.000 0.850 71 Q CB -0.172 28.577 28.738 0.020 0.000 0.901 71 Q HN 0.698 nan 8.270 nan 0.000 0.429 72 Q N -0.506 119.331 119.800 0.062 0.000 2.172 72 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 72 Q C 2.295 178.351 176.000 0.093 0.000 0.964 72 Q CA 1.064 56.914 55.803 0.078 0.000 0.855 72 Q CB -0.019 28.774 28.738 0.091 0.000 0.918 72 Q HN 0.425 nan 8.270 nan 0.000 0.444 73 C N 0.649 120.003 119.300 0.090 0.000 2.413 73 C HA -0.183 4.278 4.460 0.001 0.000 0.277 73 C C 2.678 177.743 174.990 0.125 0.000 1.265 73 C CA 1.173 60.243 59.018 0.086 0.000 1.752 73 C CB -0.817 26.940 27.740 0.028 0.000 1.998 73 C HN 0.555 nan 8.230 nan 0.000 0.489 74 Q N 1.076 120.943 119.800 0.111 0.000 2.084 74 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 74 Q C 1.848 177.923 176.000 0.126 0.000 0.978 74 Q CA 1.804 57.694 55.803 0.145 0.000 0.844 74 Q CB -0.444 28.353 28.738 0.098 0.000 0.898 74 Q HN 0.673 nan 8.270 nan 0.000 0.426 75 I N -0.089 120.533 120.570 0.087 0.000 2.208 75 I HA -0.271 3.899 4.170 0.001 0.000 0.245 75 I C 2.073 178.241 176.117 0.084 0.000 1.097 75 I CA 1.124 62.462 61.300 0.063 0.000 1.363 75 I CB -0.211 37.822 38.000 0.055 0.000 1.051 75 I HN 0.285 nan 8.210 nan 0.000 0.413 76 I N -0.348 120.297 120.570 0.124 0.000 2.315 76 I HA -0.322 3.849 4.170 0.001 0.000 0.248 76 I C 2.594 178.846 176.117 0.226 0.000 1.117 76 I CA 1.206 62.598 61.300 0.154 0.000 1.404 76 I CB -0.596 37.501 38.000 0.162 0.000 1.071 76 I HN 0.364 nan 8.210 nan 0.000 0.419 77 H N 0.753 119.904 119.070 0.135 0.000 2.290 77 H HA -0.198 4.358 4.556 0.001 0.000 0.298 77 H C 2.109 177.438 175.328 0.002 0.000 1.087 77 H CA 2.030 58.172 56.048 0.156 0.000 1.291 77 H CB 0.182 30.040 29.762 0.159 0.000 1.369 77 H HN 0.191 nan 8.280 nan 0.000 0.492 78 T N 0.269 114.747 114.554 -0.126 0.000 2.867 78 T HA -0.125 4.225 4.350 0.001 0.000 0.268 78 T C 1.758 176.367 174.700 -0.152 0.000 1.057 78 T CA 1.329 63.284 62.100 -0.242 0.000 1.136 78 T CB -0.190 68.595 68.868 -0.138 0.000 0.874 78 T HN 0.423 nan 8.240 nan 0.000 0.466 79 E N 0.511 120.682 120.200 -0.048 0.000 2.160 79 E HA -0.035 4.315 4.350 0.001 0.000 0.195 79 E C 1.495 178.067 176.600 -0.046 0.000 0.991 79 E CA 0.802 57.189 56.400 -0.022 0.000 0.810 79 E CB -0.422 29.302 29.700 0.040 0.000 0.742 79 E HN 0.516 nan 8.360 nan 0.000 0.466 80 G N 0.798 109.552 108.800 -0.076 0.000 2.249 80 G HA2 -0.320 3.640 3.960 0.001 0.000 0.273 80 G HA3 -0.320 3.640 3.960 0.001 0.000 0.273 80 G C 0.340 175.279 174.900 0.065 0.000 1.036 80 G CA 0.669 45.654 45.100 -0.192 0.000 0.824 80 G HN 0.314 nan 8.290 nan 0.000 0.504 81 D N -0.900 119.614 120.400 0.190 0.000 2.103 81 D HA 0.036 4.677 4.640 0.001 0.000 0.199 81 D C 0.958 177.442 176.300 0.307 0.000 0.978 81 D CA 1.528 55.648 54.000 0.201 0.000 0.829 81 D CB 0.163 41.062 40.800 0.166 0.000 0.981 81 D HN 0.655 nan 8.370 nan 0.000 0.464 82 H N -1.169 118.049 119.070 0.246 0.000 3.112 82 H HA 0.515 5.071 4.556 0.000 0.000 0.347 82 H C -1.908 173.279 175.328 -0.235 0.000 1.188 82 H CA -0.498 55.578 56.048 0.047 0.000 1.240 82 H CB 1.769 31.541 29.762 0.016 0.000 1.920 82 H HN -0.010 nan 8.280 nan 0.000 0.535 83 A N 4.023 126.121 122.820 -1.202 0.000 2.414 83 A HA 0.564 4.884 4.320 0.001 0.000 0.306 83 A C -1.094 175.998 177.584 -0.819 0.000 1.054 83 A CA -0.594 50.812 52.037 -1.050 0.000 0.724 83 A CB 1.800 19.848 19.000 -1.587 0.000 1.267 83 A HN 0.293 nan 8.150 nan 0.000 0.418 84 V N 3.197 122.933 119.914 -0.296 0.000 2.383 84 V HA 0.319 4.439 4.120 0.001 0.000 0.275 84 V C -0.301 175.773 176.094 -0.033 0.000 1.036 84 V CA -0.025 62.232 62.300 -0.071 0.000 0.889 84 V CB 1.021 32.909 31.823 0.108 0.000 0.985 84 V HN 0.671 nan 8.190 nan 0.000 0.459 85 I N 5.089 125.639 120.570 -0.033 0.000 2.347 85 I HA 0.395 4.565 4.170 0.001 0.000 0.283 85 I C 1.032 177.323 176.117 0.290 0.000 1.058 85 I CA -0.177 61.193 61.300 0.116 0.000 1.202 85 I CB 1.171 39.142 38.000 -0.047 0.000 1.386 85 I HN 0.688 nan 8.210 nan 0.000 0.475 86 G N 5.417 114.430 108.800 0.355 0.000 2.432 86 G HA2 0.487 4.448 3.960 0.001 0.000 0.257 86 G HA3 0.487 4.448 3.960 0.001 0.000 0.257 86 G C -0.493 174.610 174.900 0.338 0.000 1.238 86 G CA -0.122 45.176 45.100 0.330 0.000 0.838 86 G HN 0.349 nan 8.290 nan 0.000 0.547 87 V N 1.221 121.195 119.914 0.100 0.000 2.577 87 V HA 0.445 4.565 4.120 0.001 0.000 0.303 87 V C -0.132 175.899 176.094 -0.105 0.000 1.042 87 V CA -0.887 61.143 62.300 -0.450 0.000 0.872 87 V CB 1.923 33.489 31.823 -0.428 0.000 0.998 87 V HN 0.826 nan 8.190 nan 0.000 0.423 88 S N 6.145 121.827 115.700 -0.029 0.000 2.489 88 S HA 0.639 5.109 4.470 0.001 0.000 0.291 88 S C -2.517 172.223 174.600 0.234 0.000 1.151 88 S CA -1.202 57.161 58.200 0.271 0.000 1.082 88 S CB 1.658 65.148 63.200 0.483 0.000 1.019 88 S HN 0.668 nan 8.310 nan 0.000 0.492 89 P HA 0.283 nan 4.420 nan 0.000 0.274 89 P C 0.791 178.257 177.300 0.276 0.000 1.246 89 P CA 0.159 63.387 63.100 0.214 0.000 0.795 89 P CB 0.121 31.945 31.700 0.207 0.000 1.006 90 G N 0.076 109.018 108.800 0.237 0.000 2.203 90 G HA2 -0.250 3.710 3.960 0.001 0.000 0.263 90 G HA3 -0.250 3.710 3.960 0.001 0.000 0.263 90 G C 0.160 175.207 174.900 0.245 0.000 1.012 90 G CA 0.159 45.398 45.100 0.232 0.000 0.749 90 G HN 0.844 nan 8.290 nan 0.000 0.512 91 N N 0.025 118.904 118.700 0.298 0.000 2.524 91 N HA 0.414 5.154 4.740 0.001 0.000 0.261 91 N C 1.346 177.024 175.510 0.280 0.000 0.998 91 N CA 0.154 53.400 53.050 0.327 0.000 0.915 91 N CB 1.338 40.116 38.487 0.484 0.000 1.187 91 N HN 0.260 nan 8.380 nan 0.000 0.507 92 S N 2.961 118.755 115.700 0.156 0.000 2.547 92 S HA -0.150 4.321 4.470 0.001 0.000 0.235 92 S C 1.673 176.277 174.600 0.006 0.000 0.980 92 S CA 0.171 58.419 58.200 0.081 0.000 0.941 92 S CB -0.591 62.634 63.200 0.041 0.000 0.763 92 S HN 0.668 nan 8.310 nan 0.000 0.532 93 Y N 2.357 122.554 120.300 -0.172 0.000 2.193 93 Y HA -0.085 4.465 4.550 0.000 0.000 0.285 93 Y C 0.437 176.027 175.900 -0.517 0.000 1.166 93 Y CA 1.096 58.910 58.100 -0.477 0.000 1.181 93 Y CB -0.466 37.470 38.460 -0.874 0.000 0.976 93 Y HN 0.297 nan 8.280 nan 0.000 0.520 94 F N 1.567 121.505 119.950 -0.021 0.000 2.669 94 F HA 0.195 4.722 4.527 0.000 0.000 0.353 94 F C 0.895 176.645 175.800 -0.084 0.000 1.192 94 F CA -0.414 57.548 58.000 -0.064 0.000 1.317 94 F CB -0.913 38.131 39.000 0.073 0.000 1.652 94 F HN -0.087 nan 8.300 nan 0.000 0.608 95 S N 0.361 116.027 115.700 -0.057 0.000 2.608 95 S HA 0.252 4.722 4.470 0.001 0.000 0.261 95 S C 1.626 176.217 174.600 -0.016 0.000 1.314 95 S CA -0.958 57.220 58.200 -0.037 0.000 0.992 95 S CB 0.996 64.145 63.200 -0.086 0.000 0.935 95 S HN 0.493 nan 8.310 nan 0.000 0.564 96 R N 0.395 120.885 120.500 -0.017 0.000 2.105 96 R HA -0.147 4.193 4.340 0.001 0.000 0.239 96 R C 2.238 178.538 176.300 -0.000 0.000 1.135 96 R CA 1.577 57.669 56.100 -0.014 0.000 0.967 96 R CB -1.041 29.249 30.300 -0.017 0.000 0.861 96 R HN 0.732 nan 8.270 nan 0.000 0.442 97 Q N 1.496 121.288 119.800 -0.013 0.000 2.050 97 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 97 Q C 2.150 178.160 176.000 0.018 0.000 0.980 97 Q CA 1.887 57.688 55.803 -0.003 0.000 0.840 97 Q CB -0.256 28.463 28.738 -0.031 0.000 0.898 97 Q HN 0.257 nan 8.270 nan 0.000 0.424 98 R N -0.624 119.855 120.500 -0.035 0.000 2.081 98 R HA -0.072 4.269 4.340 0.001 0.000 0.235 98 R C 2.171 178.553 176.300 0.136 0.000 1.131 98 R CA 1.412 57.494 56.100 -0.031 0.000 0.960 98 R CB -0.381 29.738 30.300 -0.301 0.000 0.856 98 R HN 0.371 nan 8.270 nan 0.000 0.436 99 L N 0.110 121.410 121.223 0.127 0.000 2.093 99 L HA -0.107 4.233 4.340 0.001 0.000 0.208 99 L C 2.841 179.854 176.870 0.238 0.000 1.085 99 L CA 1.508 56.452 54.840 0.174 0.000 0.755 99 L CB -0.460 41.577 42.059 -0.037 0.000 0.904 99 L HN 0.286 nan 8.230 nan 0.000 0.435 100 R N 0.149 120.748 120.500 0.165 0.000 2.090 100 R HA -0.153 4.187 4.340 0.001 0.000 0.228 100 R C 1.701 178.155 176.300 0.257 0.000 1.110 100 R CA 1.602 57.814 56.100 0.187 0.000 0.973 100 R CB -0.085 30.283 30.300 0.113 0.000 0.869 100 R HN 0.283 nan 8.270 nan 0.000 0.440 101 D N 0.880 121.446 120.400 0.276 0.000 2.117 101 D HA -0.133 4.507 4.640 0.001 0.000 0.198 101 D C 2.043 178.679 176.300 0.560 0.000 0.982 101 D CA 0.965 55.196 54.000 0.385 0.000 0.828 101 D CB -0.139 40.876 40.800 0.357 0.000 0.967 101 D HN 0.251 nan 8.370 nan 0.000 0.464 102 L N 0.586 122.086 121.223 0.462 0.000 2.012 102 L HA -0.111 4.229 4.340 0.001 0.000 0.210 102 L C 2.563 179.661 176.870 0.380 0.000 1.073 102 L CA 1.537 56.546 54.840 0.282 0.000 0.748 102 L CB -0.687 41.567 42.059 0.324 0.000 0.891 102 L HN 0.099 nan 8.230 nan 0.000 0.431 103 G N -0.190 108.871 108.800 0.434 0.000 2.422 103 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 103 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 103 G C 1.613 176.645 174.900 0.219 0.000 1.146 103 G CA 0.555 45.841 45.100 0.310 0.000 0.769 103 G HN 0.231 nan 8.290 nan 0.000 0.547 104 L N -1.223 120.159 121.223 0.265 0.000 2.017 104 L HA -0.017 4.323 4.340 0.001 0.000 0.208 104 L C 2.601 179.614 176.870 0.238 0.000 1.073 104 L CA 1.355 56.328 54.840 0.222 0.000 0.745 104 L CB -0.457 41.736 42.059 0.224 0.000 0.894 104 L HN 0.469 nan 8.230 nan 0.000 0.432 105 W N 1.165 122.574 121.300 0.181 0.000 2.358 105 W HA -0.120 4.541 4.660 0.001 0.000 0.303 105 W C 2.242 178.863 176.519 0.170 0.000 1.208 105 W CA 1.580 59.039 57.345 0.190 0.000 1.274 105 W CB -0.663 28.922 29.460 0.208 0.000 1.138 105 W HN 0.055 nan 8.180 nan 0.000 0.515 106 G N 1.048 109.806 108.800 -0.071 0.000 2.480 106 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 106 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 106 G C 1.571 176.396 174.900 -0.125 0.000 1.200 106 G CA 1.470 46.410 45.100 -0.266 0.000 0.782 106 G HN 0.343 nan 8.290 nan 0.000 0.554 107 L N 0.552 121.744 121.223 -0.053 0.000 2.131 107 L HA -0.068 4.273 4.340 0.001 0.000 0.210 107 L C 3.121 179.958 176.870 -0.056 0.000 1.092 107 L CA 1.372 56.196 54.840 -0.027 0.000 0.759 107 L CB -0.579 41.489 42.059 0.016 0.000 0.903 107 L HN 0.193 nan 8.230 nan 0.000 0.435 108 T N -0.820 113.686 114.554 -0.080 0.000 2.857 108 T HA -0.074 4.277 4.350 0.001 0.000 0.266 108 T C 1.539 176.112 174.700 -0.212 0.000 1.048 108 T CA 1.124 63.165 62.100 -0.098 0.000 1.139 108 T CB -0.077 68.764 68.868 -0.044 0.000 0.874 108 T HN 0.322 nan 8.240 nan 0.000 0.455 109 N N -0.201 118.269 118.700 -0.384 0.000 2.220 109 N HA 0.216 4.957 4.740 0.001 0.000 0.195 109 N C -0.737 174.178 175.510 -0.992 0.000 1.123 109 N CA 0.201 52.841 53.050 -0.684 0.000 0.874 109 N CB 0.725 38.675 38.487 -0.896 0.000 0.995 109 N HN 0.325 nan 8.380 nan 0.000 0.498 110 F N -0.093 119.695 119.950 -0.271 0.000 2.591 110 F HA 0.301 4.828 4.527 0.001 0.000 0.309 110 F C 0.892 176.615 175.800 -0.129 0.000 1.098 110 F CA -1.061 56.822 58.000 -0.195 0.000 0.937 110 F CB 1.612 40.455 39.000 -0.262 0.000 1.250 110 F HN -0.315 nan 8.300 nan 0.000 0.447 111 D N 0.517 120.979 120.400 0.103 0.000 2.182 111 D HA -0.109 4.532 4.640 0.001 0.000 0.201 111 D C 0.707 177.054 176.300 0.078 0.000 0.986 111 D CA 1.485 55.525 54.000 0.067 0.000 0.847 111 D CB 0.238 41.078 40.800 0.066 0.000 0.942 111 D HN 0.417 nan 8.370 nan 0.000 0.467 112 R N -0.692 119.872 120.500 0.107 0.000 2.707 112 R HA 0.519 4.859 4.340 0.001 0.000 0.272 112 R C -2.095 174.159 176.300 -0.077 0.000 1.011 112 R CA -0.594 55.557 56.100 0.087 0.000 0.893 112 R CB 1.867 32.292 30.300 0.208 0.000 1.233 112 R HN -0.217 nan 8.270 nan 0.000 0.464 113 V N 2.486 122.315 119.914 -0.142 0.000 2.733 113 V HA 0.389 4.509 4.120 0.001 0.000 0.306 113 V C -1.326 174.636 176.094 -0.220 0.000 1.084 113 V CA -0.818 61.260 62.300 -0.369 0.000 0.905 113 V CB 2.248 33.862 31.823 -0.348 0.000 1.010 113 V HN 0.797 nan 8.190 nan 0.000 0.424 114 D N 3.551 123.809 120.400 -0.237 0.000 2.481 114 D HA 0.427 5.067 4.640 0.001 0.000 0.246 114 D C -0.935 175.345 176.300 -0.034 0.000 1.109 114 D CA -0.224 53.783 54.000 0.011 0.000 0.845 114 D CB 1.982 42.925 40.800 0.239 0.000 1.160 114 D HN 0.257 nan 8.370 nan 0.000 0.534 115 F N 1.298 121.304 119.950 0.093 0.000 2.484 115 F HA 0.162 4.689 4.527 0.001 0.000 0.360 115 F C 0.715 176.598 175.800 0.138 0.000 1.101 115 F CA -0.165 57.905 58.000 0.116 0.000 1.251 115 F CB 0.928 40.001 39.000 0.121 0.000 1.132 115 F HN -0.013 nan 8.300 nan 0.000 0.570 116 V N 4.923 125.043 119.914 0.343 0.000 2.482 116 V HA 0.264 4.385 4.120 0.001 0.000 0.295 116 V C -0.905 175.297 176.094 0.181 0.000 1.026 116 V CA -1.027 61.402 62.300 0.215 0.000 0.856 116 V CB 0.968 32.929 31.823 0.231 0.000 1.001 116 V HN 0.536 nan 8.190 nan 0.000 0.424 117 Y N 1.485 121.823 120.300 0.063 0.000 2.334 117 Y HA 0.735 5.286 4.550 0.000 0.000 0.328 117 Y C 0.430 176.328 175.900 -0.003 0.000 1.130 117 Y CA -1.013 57.094 58.100 0.010 0.000 1.163 117 Y CB 0.761 39.202 38.460 -0.031 0.000 1.207 117 Y HN 0.479 nan 8.280 nan 0.000 0.471 118 T N 3.973 118.573 114.554 0.077 0.000 2.738 118 T HA 0.078 4.428 4.350 0.001 0.000 0.293 118 T C -0.002 174.705 174.700 0.012 0.000 0.913 118 T CA -0.242 61.834 62.100 -0.040 0.000 1.103 118 T CB -0.142 68.711 68.868 -0.025 0.000 0.880 118 T HN 0.769 nan 8.240 nan 0.000 0.526 119 D N 1.445 121.781 120.400 -0.108 0.000 2.538 119 D HA 0.161 4.801 4.640 0.001 0.000 0.231 119 D C 0.242 176.473 176.300 -0.115 0.000 1.229 119 D CA -0.317 53.657 54.000 -0.042 0.000 0.828 119 D CB -0.161 40.613 40.800 -0.043 0.000 1.035 119 D HN 0.398 nan 8.370 nan 0.000 0.495 120 V N -3.483 116.324 119.914 -0.178 0.000 2.876 120 V HA 0.495 4.615 4.120 0.001 0.000 0.312 120 V C 0.335 176.311 176.094 -0.196 0.000 1.085 120 V CA -0.879 61.266 62.300 -0.257 0.000 0.945 120 V CB 1.599 33.227 31.823 -0.325 0.000 1.017 120 V HN 0.255 nan 8.190 nan 0.000 0.428 121 H N 0.527 119.565 119.070 -0.053 0.000 3.047 121 H HA -0.162 4.395 4.556 0.000 0.000 0.263 121 H C 1.218 176.600 175.328 0.091 0.000 1.168 121 H CA 1.079 57.151 56.048 0.040 0.000 1.152 121 H CB -1.436 28.387 29.762 0.102 0.000 1.278 121 H HN 0.606 nan 8.280 nan 0.000 0.339 122 V N 0.231 120.179 119.914 0.056 0.000 2.283 122 V HA -0.171 3.950 4.120 0.001 0.000 0.243 122 V C 2.712 178.612 176.094 -0.323 0.000 1.039 122 V CA 2.068 64.302 62.300 -0.110 0.000 1.016 122 V CB -0.773 31.002 31.823 -0.080 0.000 0.650 122 V HN 0.606 nan 8.190 nan 0.000 0.449 123 A N 0.068 122.830 122.820 -0.097 0.000 1.908 123 A HA -0.264 4.057 4.320 0.001 0.000 0.218 123 A C 2.080 179.689 177.584 0.042 0.000 1.181 123 A CA 2.117 54.172 52.037 0.031 0.000 0.627 123 A CB -0.589 18.464 19.000 0.088 0.000 0.818 123 A HN 0.559 nan 8.150 nan 0.000 0.445 124 E N 0.228 120.459 120.200 0.052 0.000 2.130 124 E HA -0.167 4.184 4.350 0.001 0.000 0.196 124 E C 2.319 178.961 176.600 0.069 0.000 0.998 124 E CA 1.724 58.178 56.400 0.091 0.000 0.806 124 E CB -0.315 29.480 29.700 0.158 0.000 0.738 124 E HN 0.770 nan 8.360 nan 0.000 0.459 125 S N -0.808 114.898 115.700 0.010 0.000 2.496 125 S HA -0.064 4.406 4.470 0.001 0.000 0.224 125 S C 1.607 176.229 174.600 0.036 0.000 0.996 125 S CA 0.113 58.305 58.200 -0.014 0.000 0.927 125 S CB -0.248 62.903 63.200 -0.083 0.000 0.774 125 S HN 0.181 nan 8.310 nan 0.000 0.524 126 Y N 2.280 122.628 120.300 0.080 0.000 2.242 126 Y HA 0.162 4.712 4.550 0.001 0.000 0.291 126 Y C 2.558 178.488 175.900 0.050 0.000 1.137 126 Y CA 0.578 58.715 58.100 0.060 0.000 1.181 126 Y CB -0.823 37.675 38.460 0.063 0.000 0.989 126 Y HN 0.415 nan 8.280 nan 0.000 0.527 127 E N -0.258 120.062 120.200 0.200 0.000 2.077 127 E HA -0.180 4.170 4.350 0.001 0.000 0.193 127 E C 2.370 179.028 176.600 0.097 0.000 0.989 127 E CA 1.035 57.513 56.400 0.130 0.000 0.800 127 E CB -0.246 29.516 29.700 0.102 0.000 0.746 127 E HN 0.405 nan 8.360 nan 0.000 0.452 128 A N 1.327 124.200 122.820 0.088 0.000 2.015 128 A HA -0.098 4.223 4.320 0.001 0.000 0.219 128 A C 2.058 179.682 177.584 0.066 0.000 1.163 128 A CA 0.710 52.786 52.037 0.065 0.000 0.646 128 A CB -0.472 18.558 19.000 0.051 0.000 0.806 128 A HN 0.144 nan 8.150 nan 0.000 0.448 129 L N -1.460 119.818 121.223 0.092 0.000 2.622 129 L HA 0.119 4.460 4.340 0.001 0.000 0.233 129 L C 1.737 178.647 176.870 0.066 0.000 1.156 129 L CA 0.713 55.603 54.840 0.083 0.000 0.866 129 L CB -0.771 41.358 42.059 0.115 0.000 0.980 129 L HN 0.594 nan 8.230 nan 0.000 0.448 130 G N -0.913 107.926 108.800 0.065 0.000 2.238 130 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 130 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 130 G C 0.029 174.959 174.900 0.051 0.000 0.996 130 G CA -0.307 44.822 45.100 0.049 0.000 0.632 130 G HN 0.335 nan 8.290 nan 0.000 0.503 131 D N 1.836 122.277 120.400 0.068 0.000 2.400 131 D HA 0.453 5.093 4.640 0.001 0.000 0.238 131 D C 1.391 177.726 176.300 0.058 0.000 1.157 131 D CA 0.822 54.856 54.000 0.055 0.000 0.889 131 D CB 1.145 41.986 40.800 0.069 0.000 1.199 131 D HN 0.660 nan 8.370 nan 0.000 0.436 132 S N 0.109 115.834 115.700 0.042 0.000 2.589 132 S HA 0.262 4.733 4.470 0.001 0.000 0.265 132 S C 1.338 175.971 174.600 0.056 0.000 1.342 132 S CA -0.212 58.013 58.200 0.042 0.000 1.005 132 S CB 1.090 64.308 63.200 0.030 0.000 0.909 132 S HN 0.488 nan 8.310 nan 0.000 0.555 133 A N 1.357 124.208 122.820 0.052 0.000 1.917 133 A HA -0.074 4.246 4.320 0.001 0.000 0.219 133 A C 2.070 179.689 177.584 0.058 0.000 1.182 133 A CA 1.708 53.780 52.037 0.058 0.000 0.633 133 A CB -1.058 17.969 19.000 0.046 0.000 0.819 133 A HN 0.849 nan 8.150 nan 0.000 0.448 134 I N -0.841 119.755 120.570 0.044 0.000 2.286 134 I HA -0.209 3.961 4.170 0.001 0.000 0.245 134 I C 2.486 178.628 176.117 0.042 0.000 1.104 134 I CA 1.314 62.638 61.300 0.039 0.000 1.397 134 I CB -0.411 37.605 38.000 0.027 0.000 1.072 134 I HN 0.423 nan 8.210 nan 0.000 0.417 135 E N 1.063 121.285 120.200 0.036 0.000 2.058 135 E HA -0.248 4.102 4.350 0.001 0.000 0.194 135 E C 2.351 178.976 176.600 0.043 0.000 0.997 135 E CA 1.456 57.869 56.400 0.022 0.000 0.801 135 E CB -0.213 29.491 29.700 0.007 0.000 0.746 135 E HN 0.517 nan 8.360 nan 0.000 0.450 136 A N 1.614 124.492 122.820 0.097 0.000 1.858 136 A HA -0.228 4.092 4.320 0.001 0.000 0.216 136 A C 2.127 179.848 177.584 0.229 0.000 1.190 136 A CA 1.611 53.780 52.037 0.220 0.000 0.617 136 A CB -0.544 18.596 19.000 0.233 0.000 0.827 136 A HN 0.098 nan 8.150 nan 0.000 0.443 137 R N -0.359 120.223 120.500 0.137 0.000 2.096 137 R HA -0.183 4.157 4.340 0.001 0.000 0.240 137 R C 2.377 178.737 176.300 0.101 0.000 1.139 137 R CA 1.989 58.153 56.100 0.107 0.000 0.952 137 R CB -0.244 30.096 30.300 0.067 0.000 0.854 137 R HN 0.557 nan 8.270 nan 0.000 0.436 138 R N -0.064 120.481 120.500 0.076 0.000 2.093 138 R HA -0.071 4.270 4.340 0.001 0.000 0.224 138 R C 2.387 178.724 176.300 0.061 0.000 1.101 138 R CA 1.353 57.486 56.100 0.055 0.000 0.979 138 R CB -0.165 30.152 30.300 0.028 0.000 0.877 138 R HN 0.150 nan 8.270 nan 0.000 0.441 139 K N 0.880 121.312 120.400 0.053 0.000 2.148 139 K HA -0.075 4.245 4.320 0.001 0.000 0.204 139 K C 1.979 178.693 176.600 0.190 0.000 1.050 139 K CA 1.268 57.560 56.287 0.007 0.000 0.942 139 K CB -0.023 32.337 32.500 -0.233 0.000 0.724 139 K HN 0.149 nan 8.250 nan 0.000 0.446 140 A N 0.400 123.426 122.820 0.342 0.000 1.873 140 A HA -0.096 4.224 4.320 0.001 0.000 0.215 140 A C 2.217 179.910 177.584 0.181 0.000 1.186 140 A CA 1.558 53.804 52.037 0.349 0.000 0.616 140 A CB -0.710 18.432 19.000 0.238 0.000 0.823 140 A HN 0.143 nan 8.150 nan 0.000 0.442 141 V N 0.493 120.479 119.914 0.120 0.000 2.282 141 V HA -0.311 3.809 4.120 0.001 0.000 0.249 141 V C 2.597 178.731 176.094 0.067 0.000 1.057 141 V CA 2.519 64.865 62.300 0.076 0.000 1.032 141 V CB -0.638 31.216 31.823 0.052 0.000 0.645 141 V HN 0.675 nan 8.190 nan 0.000 0.447 142 K N -0.134 120.306 120.400 0.067 0.000 2.025 142 K HA -0.201 4.120 4.320 0.001 0.000 0.207 142 K C 2.043 178.674 176.600 0.052 0.000 1.049 142 K CA 1.817 58.130 56.287 0.043 0.000 0.933 142 K CB -0.168 32.349 32.500 0.028 0.000 0.714 142 K HN 0.417 nan 8.250 nan 0.000 0.438 143 N N 0.987 119.745 118.700 0.097 0.000 2.142 143 N HA -0.094 4.646 4.740 0.001 0.000 0.186 143 N C 1.868 177.434 175.510 0.093 0.000 1.023 143 N CA 1.114 54.236 53.050 0.120 0.000 0.852 143 N CB -0.159 38.465 38.487 0.229 0.000 0.998 143 N HN 0.229 nan 8.380 nan 0.000 0.424 144 I N 0.592 121.224 120.570 0.104 0.000 2.202 144 I HA -0.202 3.968 4.170 0.001 0.000 0.242 144 I C 2.540 178.643 176.117 -0.024 0.000 1.091 144 I CA 0.818 62.164 61.300 0.077 0.000 1.368 144 I CB -0.190 37.892 38.000 0.136 0.000 1.058 144 I HN 0.083 nan 8.210 nan 0.000 0.410 145 R N 1.144 121.642 120.500 -0.004 0.000 2.091 145 R HA -0.170 4.171 4.340 0.001 0.000 0.238 145 R C 2.292 178.544 176.300 -0.081 0.000 1.136 145 R CA 1.847 57.922 56.100 -0.041 0.000 0.959 145 R CB -0.563 29.729 30.300 -0.013 0.000 0.856 145 R HN 0.439 nan 8.270 nan 0.000 0.437 146 G N -0.245 108.523 108.800 -0.052 0.000 2.402 146 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 146 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 146 G C 1.353 176.190 174.900 -0.104 0.000 1.162 146 G CA 0.645 45.712 45.100 -0.056 0.000 0.777 146 G HN 0.287 nan 8.290 nan 0.000 0.539 147 V N 0.658 120.494 119.914 -0.131 0.000 2.453 147 V HA -0.031 4.089 4.120 0.001 0.000 0.247 147 V C 2.793 178.651 176.094 -0.394 0.000 1.048 147 V CA 2.241 64.422 62.300 -0.198 0.000 1.049 147 V CB -0.321 31.423 31.823 -0.131 0.000 0.672 147 V HN 0.457 nan 8.190 nan 0.000 0.457 148 R N 0.070 120.236 120.500 -0.557 0.000 2.083 148 R HA -0.145 4.195 4.340 0.001 0.000 0.237 148 R C 2.254 178.349 176.300 -0.341 0.000 1.137 148 R CA 1.912 57.596 56.100 -0.693 0.000 0.951 148 R CB -0.597 29.321 30.300 -0.637 0.000 0.851 148 R HN 0.527 nan 8.270 nan 0.000 0.434 149 A N 1.320 124.010 122.820 -0.216 0.000 1.877 149 A HA -0.183 4.137 4.320 0.001 0.000 0.216 149 A C 2.050 179.555 177.584 -0.132 0.000 1.186 149 A CA 1.753 53.708 52.037 -0.136 0.000 0.620 149 A CB -0.422 18.525 19.000 -0.088 0.000 0.822 149 A HN 0.385 nan 8.150 nan 0.000 0.443 150 K N -0.529 119.786 120.400 -0.140 0.000 2.063 150 K HA -0.086 4.234 4.320 0.001 0.000 0.208 150 K C 1.812 178.305 176.600 -0.179 0.000 1.048 150 K CA 1.631 57.843 56.287 -0.126 0.000 0.928 150 K CB -0.383 32.054 32.500 -0.104 0.000 0.713 150 K HN 0.578 nan 8.250 nan 0.000 0.442 151 I N 0.561 120.972 120.570 -0.266 0.000 2.252 151 I HA -0.222 3.948 4.170 0.001 0.000 0.245 151 I C 2.152 178.136 176.117 -0.221 0.000 1.102 151 I CA 1.117 62.195 61.300 -0.370 0.000 1.385 151 I CB -0.469 37.259 38.000 -0.453 0.000 1.064 151 I HN 0.132 nan 8.210 nan 0.000 0.414 152 T N 0.171 114.633 114.554 -0.153 0.000 2.788 152 T HA -0.149 4.201 4.350 0.001 0.000 0.268 152 T C 1.933 176.606 174.700 -0.044 0.000 1.044 152 T CA 1.982 64.041 62.100 -0.068 0.000 1.139 152 T CB -0.303 68.529 68.868 -0.060 0.000 0.867 152 T HN 0.364 nan 8.240 nan 0.000 0.454 153 T N 1.791 116.309 114.554 -0.059 0.000 2.708 153 T HA -0.112 4.238 4.350 0.001 0.000 0.266 153 T C 2.292 176.983 174.700 -0.015 0.000 1.037 153 T CA 1.622 63.703 62.100 -0.032 0.000 1.146 153 T CB -0.728 68.119 68.868 -0.036 0.000 0.865 153 T HN 0.399 nan 8.240 nan 0.000 0.435 154 T N 2.084 116.615 114.554 -0.038 0.000 2.635 154 T HA -0.124 4.226 4.350 0.001 0.000 0.267 154 T C 2.173 176.912 174.700 0.064 0.000 1.040 154 T CA 1.302 63.403 62.100 0.002 0.000 1.156 154 T CB -0.700 68.137 68.868 -0.052 0.000 0.863 154 T HN 0.156 nan 8.240 nan 0.000 0.430 155 V N 2.504 122.459 119.914 0.068 0.000 2.343 155 V HA -0.179 3.941 4.120 0.001 0.000 0.247 155 V C 2.385 178.529 176.094 0.084 0.000 1.051 155 V CA 1.589 63.966 62.300 0.129 0.000 1.036 155 V CB -0.653 31.260 31.823 0.149 0.000 0.654 155 V HN 0.455 nan 8.190 nan 0.000 0.451 156 N N -0.114 118.617 118.700 0.051 0.000 2.244 156 N HA -0.164 4.576 4.740 0.001 0.000 0.183 156 N C 1.865 177.399 175.510 0.041 0.000 1.016 156 N CA 1.352 54.426 53.050 0.040 0.000 0.866 156 N CB -0.189 38.312 38.487 0.023 0.000 0.980 156 N HN 0.665 nan 8.380 nan 0.000 0.430 157 E N 0.633 120.859 120.200 0.042 0.000 2.047 157 E HA -0.016 4.334 4.350 0.001 0.000 0.191 157 E C 1.720 178.354 176.600 0.056 0.000 0.987 157 E CA 0.674 57.100 56.400 0.044 0.000 0.799 157 E CB 0.057 29.783 29.700 0.043 0.000 0.752 157 E HN 0.237 nan 8.360 nan 0.000 0.449 158 L N -0.225 121.044 121.223 0.077 0.000 2.341 158 L HA 0.042 4.383 4.340 0.001 0.000 0.214 158 L C 0.548 177.463 176.870 0.075 0.000 1.115 158 L CA 0.379 55.271 54.840 0.087 0.000 0.820 158 L CB 0.366 42.499 42.059 0.124 0.000 0.944 158 L HN 0.091 nan 8.230 nan 0.000 0.452 159 D N -1.456 118.988 120.400 0.073 0.000 2.668 159 D HA 0.154 4.794 4.640 0.001 0.000 0.247 159 D C -2.034 174.298 176.300 0.054 0.000 1.268 159 D CA -1.292 52.746 54.000 0.063 0.000 0.842 159 D CB 1.019 41.863 40.800 0.072 0.000 1.399 159 D HN -0.202 nan 8.370 nan 0.000 0.530 160 P HA -0.036 nan 4.420 nan 0.000 0.217 160 P C 1.239 178.559 177.300 0.033 0.000 1.150 160 P CA 1.051 64.172 63.100 0.035 0.000 0.832 160 P CB 0.308 32.025 31.700 0.029 0.000 0.787 161 A N -0.556 122.283 122.820 0.032 0.000 2.121 161 A HA 0.220 4.540 4.320 0.001 0.000 0.218 161 A C 1.739 179.342 177.584 0.033 0.000 1.154 161 A CA 1.225 53.279 52.037 0.028 0.000 0.679 161 A CB -1.609 17.407 19.000 0.026 0.000 0.795 161 A HN 0.267 nan 8.150 nan 0.000 0.458 162 G N -2.006 106.819 108.800 0.042 0.000 2.221 162 G HA2 -0.059 3.901 3.960 0.001 0.000 0.265 162 G HA3 -0.059 3.901 3.960 0.001 0.000 0.265 162 G C 0.932 175.859 174.900 0.045 0.000 1.041 162 G CA 0.915 46.044 45.100 0.048 0.000 0.807 162 G HN 1.395 nan 8.290 nan 0.000 0.502 163 A N -0.774 122.071 122.820 0.041 0.000 1.970 163 A HA 0.324 4.644 4.320 0.001 0.000 0.216 163 A C 2.292 179.902 177.584 0.043 0.000 1.170 163 A CA 1.864 53.923 52.037 0.037 0.000 0.645 163 A CB -0.045 18.974 19.000 0.031 0.000 0.816 163 A HN 0.551 nan 8.150 nan 0.000 0.447 164 R N -2.953 117.575 120.500 0.046 0.000 2.576 164 R HA 0.319 4.659 4.340 0.001 0.000 0.237 164 R C -0.872 175.455 176.300 0.045 0.000 0.917 164 R CA -0.193 55.935 56.100 0.046 0.000 1.002 164 R CB 0.444 30.766 30.300 0.036 0.000 1.428 164 R HN 0.351 nan 8.270 nan 0.000 0.603 165 L N 0.706 121.962 121.223 0.055 0.000 2.362 165 L HA 0.560 4.900 4.340 0.001 0.000 0.275 165 L C -1.263 175.672 176.870 0.107 0.000 0.998 165 L CA -0.462 54.416 54.840 0.063 0.000 0.820 165 L CB 1.765 43.873 42.059 0.081 0.000 1.270 165 L HN 0.040 nan 8.230 nan 0.000 0.415 166 C N 2.838 122.217 119.300 0.132 0.000 3.171 166 C HA 0.818 5.278 4.460 0.001 0.000 0.308 166 C C -0.595 174.541 174.990 0.244 0.000 1.334 166 C CA -0.934 58.178 59.018 0.157 0.000 1.473 166 C CB 2.067 29.877 27.740 0.116 0.000 1.866 166 C HN 0.706 nan 8.230 nan 0.000 0.465 167 V N 3.001 123.047 119.914 0.220 0.000 2.656 167 V HA 0.908 5.028 4.120 0.001 0.000 0.307 167 V C -0.956 175.239 176.094 0.169 0.000 1.051 167 V CA -0.238 62.226 62.300 0.274 0.000 0.893 167 V CB 1.707 33.686 31.823 0.259 0.000 0.999 167 V HN 1.073 nan 8.190 nan 0.000 0.426 168 R N 5.503 126.072 120.500 0.116 0.000 2.739 168 R HA 0.711 5.052 4.340 0.001 0.000 0.271 168 R C -3.180 172.864 176.300 -0.427 0.000 1.010 168 R CA -1.785 54.253 56.100 -0.103 0.000 0.897 168 R CB 1.971 32.115 30.300 -0.261 0.000 1.236 168 R HN 0.453 nan 8.270 nan 0.000 0.466 172 E N 0.631 120.538 120.200 -0.488 0.000 2.209 172 E HA -0.042 4.308 4.350 0.001 0.000 0.196 172 E C 0.818 177.076 176.600 -0.570 0.000 0.993 172 E CA 1.475 57.561 56.400 -0.523 0.000 0.819 172 E CB -0.253 29.065 29.700 -0.637 0.000 0.745 172 E HN 0.649 nan 8.360 nan 0.000 0.477 173 F N 0.830 120.498 119.950 -0.469 0.000 2.558 173 F HA 0.016 4.544 4.527 0.000 0.000 0.298 173 F C 2.147 177.483 175.800 -0.774 0.000 1.119 173 F CA 0.610 58.237 58.000 -0.622 0.000 1.451 173 F CB -0.216 38.286 39.000 -0.830 0.000 1.091 173 F HN 0.016 nan 8.300 nan 0.000 0.563 174 Q N -0.224 119.251 119.800 -0.542 0.000 2.297 174 Q HA -0.173 4.167 4.340 0.001 0.000 0.208 174 Q C 2.035 177.945 176.000 -0.150 0.000 0.981 174 Q CA 1.666 57.265 55.803 -0.339 0.000 0.876 174 Q CB -0.293 28.292 28.738 -0.255 0.000 0.921 174 Q HN 0.414 nan 8.270 nan 0.000 0.446 175 S N -0.319 115.294 115.700 -0.146 0.000 2.605 175 S HA 0.036 4.506 4.470 0.001 0.000 0.217 175 S C 0.300 174.887 174.600 -0.022 0.000 0.958 175 S CA -0.564 57.592 58.200 -0.073 0.000 0.919 175 S CB 0.057 63.205 63.200 -0.086 0.000 0.780 175 S HN 0.200 nan 8.310 nan 0.000 0.507 176 N N 1.632 120.339 118.700 0.012 0.000 2.438 176 N HA 0.132 4.872 4.740 0.001 0.000 0.282 176 N C 0.608 176.180 175.510 0.103 0.000 1.037 176 N CA -0.071 53.023 53.050 0.074 0.000 0.942 176 N CB 1.645 40.225 38.487 0.155 0.000 1.136 176 N HN 0.415 nan 8.380 nan 0.000 0.481 177 E N 3.481 123.721 120.200 0.068 0.000 2.051 177 E HA -0.181 4.169 4.350 0.001 0.000 0.192 177 E C 1.529 178.164 176.600 0.058 0.000 0.991 177 E CA 1.349 57.783 56.400 0.056 0.000 0.799 177 E CB -0.040 29.678 29.700 0.029 0.000 0.748 177 E HN 0.745 nan 8.360 nan 0.000 0.449 178 A N 0.425 123.274 122.820 0.048 0.000 1.908 178 A HA -0.232 4.089 4.320 0.001 0.000 0.218 178 A C 2.072 179.672 177.584 0.025 0.000 1.181 178 A CA 1.659 53.708 52.037 0.020 0.000 0.627 178 A CB -1.042 17.959 19.000 0.003 0.000 0.818 178 A HN 0.608 nan 8.150 nan 0.000 0.445 179 Y N 0.614 120.882 120.300 -0.052 0.000 2.128 179 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 179 Y C 2.527 178.412 175.900 -0.026 0.000 1.154 179 Y CA 2.211 60.270 58.100 -0.069 0.000 1.149 179 Y CB -0.291 38.136 38.460 -0.055 0.000 0.976 179 Y HN 0.259 nan 8.280 nan 0.000 0.505 180 R N 0.159 120.789 120.500 0.217 0.000 2.081 180 R HA -0.170 4.171 4.340 0.001 0.000 0.235 180 R C 2.157 178.478 176.300 0.034 0.000 1.131 180 R CA 1.845 58.030 56.100 0.141 0.000 0.960 180 R CB -0.362 30.015 30.300 0.127 0.000 0.856 180 R HN 0.531 nan 8.270 nan 0.000 0.436 181 E N 0.675 120.876 120.200 0.001 0.000 2.077 181 E HA -0.162 4.188 4.350 0.001 0.000 0.193 181 E C 2.086 178.639 176.600 -0.079 0.000 0.989 181 E CA 0.983 57.364 56.400 -0.032 0.000 0.800 181 E CB -0.082 29.601 29.700 -0.028 0.000 0.746 181 E HN 0.263 nan 8.360 nan 0.000 0.452 182 L N 0.409 121.555 121.223 -0.129 0.000 2.093 182 L HA -0.181 4.159 4.340 0.001 0.000 0.208 182 L C 2.740 179.483 176.870 -0.211 0.000 1.085 182 L CA 1.085 55.816 54.840 -0.183 0.000 0.755 182 L CB -0.473 41.439 42.059 -0.245 0.000 0.904 182 L HN 0.298 nan 8.230 nan 0.000 0.435 183 H N 0.132 118.985 119.070 -0.361 0.000 2.357 183 H HA -0.111 4.445 4.556 0.000 0.000 0.301 183 H C 2.123 177.344 175.328 -0.179 0.000 1.082 183 H CA 1.439 57.286 56.048 -0.335 0.000 1.342 183 H CB 0.392 29.899 29.762 -0.425 0.000 1.389 183 H HN 0.323 nan 8.280 nan 0.000 0.511 184 A N 0.830 123.592 122.820 -0.096 0.000 1.877 184 A HA -0.226 4.094 4.320 0.001 0.000 0.216 184 A C 2.243 179.744 177.584 -0.138 0.000 1.186 184 A CA 1.966 53.943 52.037 -0.100 0.000 0.620 184 A CB -0.811 18.172 19.000 -0.029 0.000 0.822 184 A HN 0.624 nan 8.150 nan 0.000 0.443 185 D N -0.883 119.441 120.400 -0.126 0.000 2.144 185 D HA -0.161 4.480 4.640 0.001 0.000 0.199 185 D C 1.746 177.956 176.300 -0.149 0.000 0.984 185 D CA 1.377 55.306 54.000 -0.118 0.000 0.834 185 D CB -0.125 40.614 40.800 -0.102 0.000 0.955 185 D HN 0.284 nan 8.370 nan 0.000 0.465 186 L N -0.227 120.872 121.223 -0.207 0.000 2.072 186 L HA -0.013 4.328 4.340 0.001 0.000 0.205 186 L C 1.807 178.545 176.870 -0.221 0.000 1.079 186 L CA 1.324 56.033 54.840 -0.219 0.000 0.752 186 L CB -0.669 41.228 42.059 -0.268 0.000 0.906 186 L HN 0.099 nan 8.230 nan 0.000 0.436 187 L N -0.369 120.682 121.223 -0.287 0.000 1.994 187 L HA -0.183 4.157 4.340 0.001 0.000 0.208 187 L C 2.524 179.313 176.870 -0.135 0.000 1.071 187 L CA 2.289 56.996 54.840 -0.222 0.000 0.745 187 L CB -1.740 40.170 42.059 -0.248 0.000 0.892 187 L HN 0.286 nan 8.230 nan 0.000 0.431 188 T N -0.475 114.008 114.554 -0.119 0.000 2.624 188 T HA -0.295 4.055 4.350 0.001 0.000 0.268 188 T C 2.032 176.689 174.700 -0.071 0.000 1.041 188 T CA 1.944 63.996 62.100 -0.080 0.000 1.159 188 T CB -0.244 68.583 68.868 -0.069 0.000 0.863 188 T HN 0.304 nan 8.240 nan 0.000 0.434 189 R N 0.510 120.961 120.500 -0.081 0.000 2.081 189 R HA 0.067 4.408 4.340 0.001 0.000 0.235 189 R C 2.563 178.828 176.300 -0.059 0.000 1.131 189 R CA 1.027 57.088 56.100 -0.065 0.000 0.960 189 R CB -0.574 29.685 30.300 -0.069 0.000 0.856 189 R HN 0.344 nan 8.270 nan 0.000 0.436 190 L N 0.984 122.162 121.223 -0.074 0.000 2.046 190 L HA -0.202 4.138 4.340 0.001 0.000 0.208 190 L C 2.695 179.537 176.870 -0.047 0.000 1.077 190 L CA 1.506 56.309 54.840 -0.062 0.000 0.747 190 L CB -0.393 41.619 42.059 -0.079 0.000 0.896 190 L HN 0.210 nan 8.230 nan 0.000 0.432 191 K N 0.177 120.547 120.400 -0.049 0.000 2.001 191 K HA -0.180 4.140 4.320 0.001 0.000 0.208 191 K C 1.434 178.016 176.600 -0.029 0.000 1.048 191 K CA 1.850 58.115 56.287 -0.036 0.000 0.932 191 K CB -0.039 32.439 32.500 -0.036 0.000 0.715 191 K HN 0.140 nan 8.250 nan 0.000 0.437 192 D N 0.735 121.116 120.400 -0.031 0.000 2.378 192 D HA -0.073 4.568 4.640 0.001 0.000 0.222 192 D C -0.321 175.966 176.300 -0.021 0.000 0.980 192 D CA 0.882 54.868 54.000 -0.025 0.000 0.907 192 D CB 0.063 40.847 40.800 -0.027 0.000 0.899 192 D HN 0.247 nan 8.370 nan 0.000 0.527 193 D N -0.155 120.233 120.400 -0.021 0.000 2.386 193 D HA 0.067 4.707 4.640 0.001 0.000 0.247 193 D C 0.634 176.927 176.300 -0.011 0.000 1.336 193 D CA -0.309 53.682 54.000 -0.015 0.000 0.976 193 D CB 0.891 41.682 40.800 -0.015 0.000 1.257 193 D HN -0.157 nan 8.370 nan 0.000 0.570 194 E N 1.358 121.552 120.200 -0.009 0.000 2.118 194 E HA -0.121 4.229 4.350 0.001 0.000 0.195 194 E C 0.136 176.735 176.600 -0.002 0.000 0.992 194 E CA 0.848 57.244 56.400 -0.006 0.000 0.804 194 E CB 0.222 29.919 29.700 -0.006 0.000 0.741 194 E HN 0.543 nan 8.360 nan 0.000 0.458 198 A N 1.268 124.095 122.820 0.011 0.000 1.933 198 A HA 0.005 4.326 4.320 0.001 0.000 0.218 198 A C 1.909 179.510 177.584 0.028 0.000 1.175 198 A CA 1.831 53.876 52.037 0.014 0.000 0.628 198 A CB -0.418 18.587 19.000 0.008 0.000 0.814 198 A HN 0.131 nan 8.150 nan 0.000 0.444 199 V N -1.077 118.864 119.914 0.044 0.000 2.453 199 V HA -0.267 3.854 4.120 0.001 0.000 0.247 199 V C 2.617 178.765 176.094 0.090 0.000 1.048 199 V CA 1.844 64.194 62.300 0.084 0.000 1.049 199 V CB -0.922 30.985 31.823 0.141 0.000 0.672 199 V HN 0.714 nan 8.190 nan 0.000 0.457 200 C N -0.324 119.010 119.300 0.056 0.000 2.432 200 C HA -0.197 4.263 4.460 0.001 0.000 0.277 200 C C 2.857 177.857 174.990 0.017 0.000 1.249 200 C CA 1.073 60.104 59.018 0.022 0.000 1.725 200 C CB -1.061 26.673 27.740 -0.010 0.000 2.028 200 C HN 0.601 nan 8.230 nan 0.000 0.477 201 Q N 0.404 120.214 119.800 0.018 0.000 2.135 201 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 201 Q C 1.752 177.772 176.000 0.034 0.000 0.981 201 Q CA 2.064 57.879 55.803 0.020 0.000 0.856 201 Q CB -0.303 28.445 28.738 0.016 0.000 0.902 201 Q HN 0.697 nan 8.270 nan 0.000 0.425 202 D N 0.595 121.020 120.400 0.042 0.000 2.097 202 D HA -0.142 4.499 4.640 0.001 0.000 0.195 202 D C 1.719 178.059 176.300 0.067 0.000 0.989 202 D CA 0.994 55.025 54.000 0.052 0.000 0.827 202 D CB -0.077 40.755 40.800 0.053 0.000 0.966 202 D HN 0.148 nan 8.370 nan 0.000 0.456 203 L N -0.411 120.854 121.223 0.069 0.000 2.131 203 L HA -0.125 4.215 4.340 0.001 0.000 0.210 203 L C 2.487 179.392 176.870 0.058 0.000 1.092 203 L CA 0.376 55.256 54.840 0.066 0.000 0.759 203 L CB -0.224 41.860 42.059 0.041 0.000 0.903 203 L HN 0.059 nan 8.230 nan 0.000 0.435 204 V N -0.451 119.489 119.914 0.043 0.000 2.283 204 V HA -0.233 3.887 4.120 0.001 0.000 0.243 204 V C 2.596 178.771 176.094 0.135 0.000 1.039 204 V CA 1.551 63.895 62.300 0.072 0.000 1.016 204 V CB -0.500 31.344 31.823 0.035 0.000 0.650 204 V HN 0.367 nan 8.190 nan 0.000 0.449 205 R N -0.387 120.168 120.500 0.091 0.000 2.103 205 R HA -0.180 4.161 4.340 0.001 0.000 0.242 205 R C 2.571 178.930 176.300 0.097 0.000 1.142 205 R CA 1.687 57.836 56.100 0.082 0.000 0.960 205 R CB -0.289 30.045 30.300 0.056 0.000 0.858 205 R HN 0.474 nan 8.270 nan 0.000 0.439 206 R N -0.584 119.983 120.500 0.112 0.000 2.066 206 R HA -0.139 4.201 4.340 0.001 0.000 0.232 206 R C 2.140 178.542 176.300 0.169 0.000 1.131 206 R CA 1.278 57.449 56.100 0.119 0.000 0.955 206 R CB -0.590 29.777 30.300 0.113 0.000 0.851 206 R HN 0.151 nan 8.270 nan 0.000 0.432 207 F N 1.937 121.897 119.950 0.016 0.000 2.039 207 F HA -0.245 4.283 4.527 0.001 0.000 0.296 207 F C 1.198 177.001 175.800 0.005 0.000 1.119 207 F CA 1.480 59.484 58.000 0.007 0.000 1.211 207 F CB -0.684 38.314 39.000 -0.003 0.000 0.956 207 F HN -0.140 nan 8.300 nan 0.000 0.496 224 Q N 1.006 120.815 119.800 0.015 0.000 2.432 224 Q HA 0.124 4.465 4.340 0.001 0.000 0.205 224 Q C 1.500 177.498 176.000 -0.003 0.000 0.945 224 Q CA 1.323 57.129 55.803 0.004 0.000 0.924 224 Q CB 0.418 29.159 28.738 0.005 0.000 1.016 224 Q HN 0.241 nan 8.270 nan 0.000 0.503 225 V N -0.181 119.738 119.914 0.009 0.000 2.379 225 V HA -0.131 3.989 4.120 0.001 0.000 0.245 225 V C 1.711 177.804 176.094 -0.001 0.000 1.044 225 V CA 0.945 63.251 62.300 0.010 0.000 1.036 225 V CB -0.378 31.468 31.823 0.039 0.000 0.664 225 V HN 0.617 nan 8.190 nan 0.000 0.453 229 Y N 2.467 122.516 120.300 -0.418 0.000 2.145 229 Y HA 0.007 4.558 4.550 0.001 0.000 0.286 229 Y C 2.225 178.062 175.900 -0.105 0.000 1.145 229 Y CA 1.743 59.721 58.100 -0.204 0.000 1.148 229 Y CB -0.343 38.080 38.460 -0.062 0.000 0.981 229 Y HN -0.027 nan 8.280 nan 0.000 0.507 230 I N -1.244 119.425 120.570 0.164 0.000 2.226 230 I HA -0.363 3.807 4.170 0.001 0.000 0.245 230 I C 2.445 178.510 176.117 -0.086 0.000 1.100 230 I CA 1.203 62.541 61.300 0.064 0.000 1.374 230 I CB -0.588 37.414 38.000 0.004 0.000 1.057 230 I HN 0.291 nan 8.210 nan 0.000 0.413 231 C N 0.684 119.935 119.300 -0.082 0.000 2.425 231 C HA -0.117 4.343 4.460 0.001 0.000 0.277 231 C C 3.161 178.151 174.990 0.001 0.000 1.280 231 C CA 0.813 59.778 59.018 -0.089 0.000 1.744 231 C CB -1.276 26.407 27.740 -0.094 0.000 1.989 231 C HN 0.594 nan 8.230 nan 0.000 0.491 232 A N 0.428 123.252 122.820 0.006 0.000 1.972 232 A HA -0.198 4.122 4.320 0.001 0.000 0.219 232 A C 2.009 179.529 177.584 -0.107 0.000 1.169 232 A CA 1.676 53.715 52.037 0.004 0.000 0.635 232 A CB -0.418 18.604 19.000 0.037 0.000 0.810 232 A HN 0.749 nan 8.150 nan 0.000 0.446 233 E N -0.727 119.288 120.200 -0.309 0.000 2.276 233 E HA 0.165 4.516 4.350 0.001 0.000 0.193 233 E C 2.207 178.180 176.600 -1.046 0.000 0.983 233 E CA 0.432 56.508 56.400 -0.539 0.000 0.861 233 E CB -0.154 29.211 29.700 -0.559 0.000 0.817 233 E HN 0.572 nan 8.360 nan 0.000 0.485 234 A N 2.468 124.712 122.820 -0.959 0.000 1.958 234 A HA -0.156 4.164 4.320 0.001 0.000 0.221 234 A C -0.362 176.853 177.584 -0.616 0.000 1.178 234 A CA 1.374 52.849 52.037 -0.936 0.000 0.642 234 A CB -1.417 17.334 19.000 -0.414 0.000 0.816 234 A HN 0.136 nan 8.150 nan 0.000 0.453 235 P HA -0.116 nan 4.420 nan 0.000 0.218 235 P C 1.259 178.372 177.300 -0.311 0.000 1.148 235 P CA 0.836 63.676 63.100 -0.433 0.000 0.822 235 P CB -0.101 31.173 31.700 -0.711 0.000 0.784 236 L N -2.822 118.199 121.223 -0.337 0.000 2.313 236 L HA -0.037 4.303 4.340 0.001 0.000 0.214 236 L C 1.836 178.727 176.870 0.034 0.000 1.119 236 L CA 0.711 55.435 54.840 -0.193 0.000 0.809 236 L CB -0.751 41.196 42.059 -0.187 0.000 0.933 236 L HN -0.067 nan 8.230 nan 0.000 0.449 237 F N -0.211 119.670 119.950 -0.115 0.000 2.407 237 F HA -0.076 4.452 4.527 0.000 0.000 0.299 237 F C 2.024 177.766 175.800 -0.096 0.000 1.097 237 F CA 0.645 58.596 58.000 -0.082 0.000 1.422 237 F CB -0.950 37.957 39.000 -0.156 0.000 1.067 237 F HN 0.016 nan 8.300 nan 0.000 0.539 238 L N -1.258 119.966 121.223 0.002 0.000 2.269 238 L HA 0.108 4.448 4.340 0.001 0.000 0.200 238 L C 0.305 177.149 176.870 -0.043 0.000 1.069 238 L CA 0.917 55.708 54.840 -0.082 0.000 0.804 238 L CB 0.189 42.162 42.059 -0.144 0.000 0.987 238 L HN -0.113 nan 8.230 nan 0.000 0.468 239 D N -1.562 118.805 120.400 -0.055 0.000 3.285 239 D HA 0.061 4.702 4.640 0.001 0.000 0.273 239 D C 0.772 177.030 176.300 -0.070 0.000 1.295 239 D CA 0.070 54.043 54.000 -0.046 0.000 0.762 239 D CB 0.472 41.234 40.800 -0.064 0.000 1.379 239 D HN -0.137 nan 8.370 nan 0.000 0.612 240 T N 0.321 114.843 114.554 -0.054 0.000 2.778 240 T HA -0.096 4.255 4.350 0.001 0.000 0.269 240 T C -1.106 173.528 174.700 -0.111 0.000 1.050 240 T CA 1.162 63.202 62.100 -0.100 0.000 1.137 240 T CB -0.355 68.490 68.868 -0.037 0.000 0.860 240 T HN 0.316 nan 8.240 nan 0.000 0.468 241 P HA 0.004 nan 4.420 nan 0.000 0.217 241 P C 1.495 178.758 177.300 -0.062 0.000 1.150 241 P CA 1.150 64.212 63.100 -0.064 0.000 0.832 241 P CB -0.140 31.549 31.700 -0.018 0.000 0.787 242 A N -1.074 121.715 122.820 -0.052 0.000 1.930 242 A HA -0.139 4.181 4.320 0.001 0.000 0.217 242 A C 2.133 179.691 177.584 -0.044 0.000 1.175 242 A CA 1.323 53.335 52.037 -0.041 0.000 0.627 242 A CB -1.488 17.488 19.000 -0.041 0.000 0.815 242 A HN 0.103 nan 8.150 nan 0.000 0.443 243 I N -0.850 119.677 120.570 -0.072 0.000 2.233 243 I HA -0.146 4.025 4.170 0.001 0.000 0.243 243 I C 1.965 178.060 176.117 -0.036 0.000 1.093 243 I CA 1.084 62.345 61.300 -0.065 0.000 1.380 243 I CB -0.095 37.803 38.000 -0.170 0.000 1.067 243 I HN 0.206 nan 8.210 nan 0.000 0.413 244 L N -0.047 121.124 121.223 -0.087 0.000 2.585 244 L HA 0.283 4.623 4.340 0.001 0.000 0.226 244 L C 1.151 177.975 176.870 -0.078 0.000 1.113 244 L CA 0.338 55.135 54.840 -0.072 0.000 0.876 244 L CB 0.148 42.089 42.059 -0.197 0.000 1.072 244 L HN 0.482 nan 8.230 nan 0.000 0.468 245 G N 1.389 110.146 108.800 -0.071 0.000 2.182 245 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 245 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 245 G C 0.043 174.909 174.900 -0.058 0.000 1.042 245 G CA 0.268 45.341 45.100 -0.046 0.000 0.775 245 G HN 0.232 nan 8.290 nan 0.000 0.501 246 V N -3.725 116.132 119.914 -0.093 0.000 2.994 246 V HA 0.902 5.022 4.120 0.001 0.000 0.318 246 V C -0.959 175.122 176.094 -0.022 0.000 1.085 246 V CA -1.479 60.780 62.300 -0.068 0.000 0.998 246 V CB 1.746 33.478 31.823 -0.152 0.000 1.063 246 V HN -0.049 nan 8.190 nan 0.000 0.447 247 P HA 0.127 nan 4.420 nan 0.000 0.221 247 P C 0.377 177.702 177.300 0.042 0.000 1.155 247 P CA 1.180 64.296 63.100 0.026 0.000 0.812 247 P CB 0.172 31.894 31.700 0.036 0.000 0.801 248 S N -2.939 112.804 115.700 0.071 0.000 2.588 248 S HA 0.681 5.151 4.470 0.001 0.000 0.269 248 S C -0.987 173.699 174.600 0.145 0.000 1.157 248 S CA -0.623 57.634 58.200 0.096 0.000 0.824 248 S CB 1.832 65.097 63.200 0.109 0.000 1.126 248 S HN -0.044 nan 8.310 nan 0.000 0.464 249 S N 0.136 115.932 115.700 0.160 0.000 2.537 249 S HA 0.709 5.179 4.470 0.001 0.000 0.270 249 S C -2.217 172.488 174.600 0.175 0.000 1.142 249 S CA -0.645 57.683 58.200 0.215 0.000 0.870 249 S CB 1.430 64.779 63.200 0.249 0.000 1.112 249 S HN 1.116 nan 8.310 nan 0.000 0.466 250 L N 4.366 125.661 121.223 0.120 0.000 2.319 250 L HA 0.597 4.937 4.340 0.001 0.000 0.281 250 L C -0.522 176.370 176.870 0.037 0.000 1.005 250 L CA -0.307 54.592 54.840 0.099 0.000 0.828 250 L CB 1.420 43.578 42.059 0.164 0.000 1.227 250 L HN 0.726 nan 8.230 nan 0.000 0.415 251 N N 4.431 123.193 118.700 0.103 0.000 2.422 251 N HA 0.282 5.022 4.740 0.001 0.000 0.264 251 N C -1.480 174.140 175.510 0.184 0.000 1.063 251 N CA -0.151 52.973 53.050 0.124 0.000 0.959 251 N CB 0.713 39.286 38.487 0.143 0.000 1.087 251 N HN 0.615 nan 8.380 nan 0.000 0.483 252 C N 3.729 123.131 119.300 0.170 0.000 2.417 252 C HA 0.620 5.081 4.460 0.001 0.000 0.324 252 C C -0.605 174.579 174.990 0.323 0.000 1.240 252 C CA -0.681 58.452 59.018 0.193 0.000 1.632 252 C CB -0.192 27.638 27.740 0.149 0.000 2.241 252 C HN 0.745 nan 8.230 nan 0.000 0.499 253 Y N 1.628 121.986 120.300 0.096 0.000 2.656 253 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 253 Y C 0.915 176.832 175.900 0.029 0.000 1.179 253 Y CA -0.763 57.410 58.100 0.121 0.000 1.050 253 Y CB 1.069 39.566 38.460 0.062 0.000 1.308 253 Y HN 0.819 nan 8.280 nan 0.000 0.456 254 H N -0.049 118.653 119.070 -0.612 0.000 2.539 254 H HA 0.346 4.903 4.556 0.000 0.000 0.269 254 H C -0.845 174.301 175.328 -0.304 0.000 0.980 254 H CA 0.132 55.875 56.048 -0.507 0.000 1.152 254 H CB 0.609 29.803 29.762 -0.946 0.000 1.407 254 H HN 0.561 nan 8.280 nan 0.000 0.564 255 Q N 1.204 120.758 119.800 -0.410 0.000 2.423 255 Q HA 0.355 4.696 4.340 0.001 0.000 0.278 255 Q C -0.495 175.603 176.000 0.162 0.000 1.097 255 Q CA -1.030 54.741 55.803 -0.053 0.000 0.809 255 Q CB 2.581 31.312 28.738 -0.011 0.000 1.391 255 Q HN 0.316 nan 8.270 nan 0.000 0.428 256 S N 0.940 116.729 115.700 0.149 0.000 2.549 256 S HA 0.261 4.731 4.470 0.001 0.000 0.283 256 S C 0.192 174.794 174.600 0.002 0.000 1.320 256 S CA -0.565 57.741 58.200 0.176 0.000 1.058 256 S CB 0.172 63.464 63.200 0.154 0.000 0.882 256 S HN 0.448 nan 8.310 nan 0.000 0.498 257 L N 3.578 124.596 121.223 -0.342 0.000 2.461 257 L HA 0.215 4.555 4.340 0.001 0.000 0.272 257 L C -0.890 175.651 176.870 -0.548 0.000 1.197 257 L CA -1.835 52.599 54.840 -0.678 0.000 0.836 257 L CB 0.162 41.356 42.059 -1.442 0.000 1.105 257 L HN 0.525 nan 8.230 nan 0.000 0.477 258 P HA -0.143 nan 4.420 nan 0.000 0.216 258 P C 1.172 178.279 177.300 -0.321 0.000 1.153 258 P CA 1.471 64.186 63.100 -0.642 0.000 0.848 258 P CB 0.244 31.296 31.700 -1.080 0.000 0.787 259 L N -1.442 119.612 121.223 -0.280 0.000 2.653 259 L HA 0.283 4.623 4.340 0.001 0.000 0.231 259 L C 2.344 179.068 176.870 -0.244 0.000 1.153 259 L CA -0.005 54.713 54.840 -0.203 0.000 0.933 259 L CB -0.651 41.320 42.059 -0.146 0.000 1.175 259 L HN -0.122 nan 8.230 nan 0.000 0.473 260 A N 0.169 122.804 122.820 -0.308 0.000 1.940 260 A HA -0.156 4.164 4.320 0.001 0.000 0.219 260 A C 1.241 178.814 177.584 -0.018 0.000 1.176 260 A CA 1.076 52.933 52.037 -0.300 0.000 0.631 260 A CB -0.216 18.303 19.000 -0.802 0.000 0.814 260 A HN 0.367 nan 8.150 nan 0.000 0.446 264 Y N 1.505 121.799 120.300 -0.010 0.000 2.555 264 Y HA 0.615 5.165 4.550 0.000 0.000 0.259 264 Y C 1.250 177.207 175.900 0.096 0.000 1.179 264 Y CA -0.137 58.024 58.100 0.103 0.000 1.230 264 Y CB 0.195 38.822 38.460 0.278 0.000 1.146 264 Y HN 0.109 nan 8.280 nan 0.000 0.526 265 A N 0.791 123.663 122.820 0.086 0.000 2.287 265 A HA 0.491 4.811 4.320 0.001 0.000 0.273 265 A C 0.560 178.201 177.584 0.096 0.000 1.091 265 A CA -0.697 51.399 52.037 0.098 0.000 0.817 265 A CB 0.581 19.610 19.000 0.048 0.000 1.069 265 A HN 0.123 nan 8.150 nan 0.000 0.492 266 R N -0.300 120.267 120.500 0.111 0.000 2.919 266 R HA 0.453 4.793 4.340 0.001 0.000 0.284 266 R C 1.133 177.498 176.300 0.107 0.000 1.104 266 R CA 0.984 57.139 56.100 0.093 0.000 1.207 266 R CB -0.780 29.568 30.300 0.079 0.000 1.162 266 R HN 1.883 nan 8.270 nan 0.000 0.561 267 G N -0.393 108.456 108.800 0.082 0.000 2.527 267 G HA2 -0.233 3.727 3.960 0.001 0.000 0.227 267 G HA3 -0.233 3.727 3.960 0.001 0.000 0.227 267 G C -0.796 174.142 174.900 0.063 0.000 1.291 267 G CA 0.000 45.149 45.100 0.082 0.000 0.904 267 G HN 1.012 nan 8.290 nan 0.000 0.577 268 S N -1.456 114.284 115.700 0.067 0.000 2.671 268 S HA 1.073 5.544 4.470 0.001 0.000 0.277 268 S C 0.579 175.207 174.600 0.046 0.000 1.165 268 S CA 0.686 58.910 58.200 0.041 0.000 0.822 268 S CB 1.585 64.801 63.200 0.027 0.000 1.150 268 S HN 3.088 nan 8.310 nan 0.000 0.479 269 G N 0.048 108.858 108.800 0.018 0.000 2.317 269 G HA2 0.144 4.104 3.960 0.001 0.000 0.196 269 G HA3 0.144 4.104 3.960 0.001 0.000 0.196 269 G C -1.429 173.454 174.900 -0.027 0.000 1.255 269 G CA -0.346 44.760 45.100 0.009 0.000 1.243 269 G HN 1.461 nan 8.290 nan 0.000 0.535 270 L N 2.121 123.315 121.223 -0.049 0.000 2.315 270 L HA 0.783 5.123 4.340 0.001 0.000 0.283 270 L C 0.233 177.021 176.870 -0.136 0.000 1.089 270 L CA -0.317 54.466 54.840 -0.094 0.000 0.833 270 L CB 0.268 42.261 42.059 -0.109 0.000 1.170 270 L HN 0.611 nan 8.230 nan 0.000 0.442 271 R N 3.819 124.239 120.500 -0.133 0.000 2.771 271 R HA 0.702 5.042 4.340 0.001 0.000 0.274 271 R C -0.789 175.405 176.300 -0.177 0.000 0.987 271 R CA -0.688 55.312 56.100 -0.165 0.000 0.908 271 R CB 1.615 31.860 30.300 -0.092 0.000 1.213 271 R HN 0.700 nan 8.270 nan 0.000 0.468 272 A N 0.984 123.652 122.820 -0.253 0.000 2.366 272 A HA 0.252 4.573 4.320 0.001 0.000 0.249 272 A C 0.491 178.040 177.584 -0.058 0.000 1.084 272 A CA 0.022 51.949 52.037 -0.183 0.000 0.794 272 A CB 0.320 19.154 19.000 -0.276 0.000 1.034 272 A HN 0.660 nan 8.150 nan 0.000 0.491 273 S N -0.233 115.455 115.700 -0.019 0.000 2.554 273 S HA -0.045 4.426 4.470 0.001 0.000 0.290 273 S C 1.664 176.295 174.600 0.051 0.000 1.309 273 S CA 0.558 58.765 58.200 0.011 0.000 1.047 273 S CB 0.184 63.391 63.200 0.013 0.000 0.828 273 S HN 0.807 nan 8.310 nan 0.000 0.509 274 R N 3.191 123.718 120.500 0.045 0.000 2.261 274 R HA -0.087 4.253 4.340 0.001 0.000 0.236 274 R C 0.450 176.798 176.300 0.079 0.000 1.141 274 R CA 1.718 57.857 56.100 0.064 0.000 1.001 274 R CB -0.532 29.796 30.300 0.046 0.000 0.866 274 R HN 0.537 nan 8.270 nan 0.000 0.468 275 N N 0.329 119.072 118.700 0.072 0.000 2.235 275 N HA -0.009 4.731 4.740 0.001 0.000 0.209 275 N C -0.610 174.962 175.510 0.104 0.000 1.122 275 N CA 0.131 53.228 53.050 0.078 0.000 0.845 275 N CB 0.827 39.346 38.487 0.054 0.000 1.004 275 N HN 0.279 nan 8.380 nan 0.000 0.499 276 Q N 0.490 120.371 119.800 0.134 0.000 2.333 276 Q HA 0.658 4.998 4.340 0.001 0.000 0.267 276 Q C -0.409 175.750 176.000 0.264 0.000 1.012 276 Q CA -0.669 55.244 55.803 0.184 0.000 0.824 276 Q CB 1.605 30.450 28.738 0.179 0.000 1.290 276 Q HN 0.184 nan 8.270 nan 0.000 0.449 277 G N 1.377 110.301 108.800 0.206 0.000 2.714 277 G HA2 0.573 4.533 3.960 0.001 0.000 0.292 277 G HA3 0.573 4.533 3.960 0.001 0.000 0.292 277 G C -1.831 173.043 174.900 -0.045 0.000 1.308 277 G CA -0.511 44.639 45.100 0.084 0.000 0.964 277 G HN 0.694 nan 8.290 nan 0.000 0.484 278 H N -0.980 117.835 119.070 -0.425 0.000 2.806 278 H HA 0.778 5.334 4.556 0.000 0.000 0.367 278 H C -0.824 174.389 175.328 -0.192 0.000 1.136 278 H CA -0.191 55.618 56.048 -0.398 0.000 1.178 278 H CB 1.752 30.989 29.762 -0.876 0.000 1.718 278 H HN 0.765 nan 8.280 nan 0.000 0.540 279 A N 4.454 127.084 122.820 -0.317 0.000 2.414 279 A HA 0.601 4.921 4.320 0.001 0.000 0.306 279 A C -1.236 176.108 177.584 -0.400 0.000 1.054 279 A CA -0.747 51.077 52.037 -0.354 0.000 0.724 279 A CB 0.839 19.749 19.000 -0.151 0.000 1.267 279 A HN 0.567 nan 8.150 nan 0.000 0.418 280 I N 1.726 122.095 120.570 -0.336 0.000 2.312 280 I HA 0.344 4.514 4.170 0.001 0.000 0.291 280 I C -0.451 175.585 176.117 -0.134 0.000 1.031 280 I CA 0.121 61.317 61.300 -0.174 0.000 1.293 280 I CB 1.469 39.407 38.000 -0.103 0.000 1.403 280 I HN 0.261 nan 8.210 nan 0.000 0.484 281 V N 6.042 125.875 119.914 -0.135 0.000 2.350 281 V HA 0.607 4.727 4.120 0.001 0.000 0.285 281 V C 0.033 176.088 176.094 -0.064 0.000 1.014 281 V CA -0.428 61.740 62.300 -0.221 0.000 0.831 281 V CB 1.426 32.953 31.823 -0.493 0.000 1.000 281 V HN 0.860 nan 8.190 nan 0.000 0.433 282 T N 3.468 118.058 114.554 0.059 0.000 2.896 282 T HA 0.687 5.038 4.350 0.001 0.000 0.297 282 T C -3.177 171.655 174.700 0.220 0.000 1.108 282 T CA -2.605 59.592 62.100 0.161 0.000 1.004 282 T CB 2.373 71.269 68.868 0.048 0.000 1.159 282 T HN 0.288 nan 8.240 nan 0.000 0.499 283 P HA 0.499 nan 4.420 nan 0.000 0.268 283 P C 0.468 177.684 177.300 -0.140 0.000 1.204 283 P CA 1.814 64.827 63.100 -0.145 0.000 0.768 283 P CB -0.447 31.194 31.700 -0.098 0.000 0.842 284 D N 0.000 120.256 120.400 -0.239 0.000 6.856 284 D HA 0.000 4.640 4.640 0.001 0.000 0.175 284 D CA 0.000 53.907 54.000 -0.154 0.000 0.868 284 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683