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 2zbi_1_A DATA FIRST_RESID 62 DATA SEQUENCE TQAQRNANDG ISLAQTAEGA LGEISNNLQR IRELAVQASN GTNTQTDRDA DATA SEQUENCE LQAEVTQLQS EIQRVAEQTS FNGQKLLDGS FNGVQFQIGA NAGETIGVSK DATA SEQUENCE IXNAQTASLG GSLTRTTSTI DATDLTKYDT AXAAGDLTIN GVDVGKIDAA DATA SEQUENCE STAQERAAQL TEAINRVSSQ TNVGASYDKT TGQVTLTSNA AIAVAGAAND DATA SEQUENCE ATVAGWANNA TTGTATTTTG INSLTVSSFT NAQQTITQID NALKDINTAR DATA SEQUENCE ADLGAVQNRF TSTVA 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 62 T HA 0.000 nan 4.350 nan 0.000 0.228 62 T C 0.000 174.714 174.700 0.023 0.000 1.109 62 T CA 0.000 62.109 62.100 0.015 0.000 1.349 62 T CB 0.000 68.874 68.868 0.010 0.000 0.612 63 Q N 0.669 120.485 119.800 0.027 0.000 2.123 63 Q HA 0.267 4.607 4.340 0.000 0.000 0.199 63 Q C 2.472 178.501 176.000 0.049 0.000 0.966 63 Q CA 2.745 58.572 55.803 0.041 0.000 0.845 63 Q CB -0.979 27.784 28.738 0.041 0.000 0.907 63 Q HN 0.892 nan 8.270 nan 0.000 0.439 64 A N 0.280 123.121 122.820 0.035 0.000 1.892 64 A HA -0.300 4.020 4.320 0.000 0.000 0.218 64 A C 2.051 179.645 177.584 0.017 0.000 1.188 64 A CA 1.879 53.933 52.037 0.028 0.000 0.631 64 A CB -0.697 18.305 19.000 0.005 0.000 0.822 64 A HN 0.554 nan 8.150 nan 0.000 0.447 65 Q N -0.878 118.928 119.800 0.011 0.000 2.061 65 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 65 Q C 2.404 178.418 176.000 0.024 0.000 0.984 65 Q CA 1.788 57.596 55.803 0.007 0.000 0.846 65 Q CB -0.187 28.554 28.738 0.006 0.000 0.902 65 Q HN 0.666 nan 8.270 nan 0.000 0.421 66 R N 0.385 120.909 120.500 0.041 0.000 2.081 66 R HA -0.110 4.230 4.340 0.000 0.000 0.235 66 R C 1.967 178.324 176.300 0.094 0.000 1.131 66 R CA 1.536 57.674 56.100 0.063 0.000 0.960 66 R CB -0.365 29.974 30.300 0.066 0.000 0.856 66 R HN 0.378 nan 8.270 nan 0.000 0.436 67 N N 0.442 119.213 118.700 0.118 0.000 2.036 67 N HA -0.210 4.530 4.740 0.000 0.000 0.195 67 N C 1.868 177.411 175.510 0.055 0.000 1.037 67 N CA 1.229 54.404 53.050 0.210 0.000 0.855 67 N CB -0.179 38.461 38.487 0.255 0.000 1.033 67 N HN 0.244 nan 8.380 nan 0.000 0.423 68 A N 1.187 123.996 122.820 -0.018 0.000 1.930 68 A HA -0.111 4.209 4.320 0.000 0.000 0.217 68 A C 1.816 179.412 177.584 0.020 0.000 1.175 68 A CA 1.270 53.289 52.037 -0.030 0.000 0.627 68 A CB -0.683 18.262 19.000 -0.093 0.000 0.815 68 A HN 0.352 nan 8.150 nan 0.000 0.443 69 N N -0.041 118.660 118.700 0.000 0.000 2.149 69 N HA -0.166 4.574 4.740 0.000 0.000 0.188 69 N C 0.893 176.366 175.510 -0.061 0.000 1.019 69 N CA 1.274 54.315 53.050 -0.015 0.000 0.857 69 N CB -0.163 38.334 38.487 0.016 0.000 0.997 69 N HN 0.416 nan 8.380 nan 0.000 0.426 70 D N 0.048 120.438 120.400 -0.017 0.000 2.149 70 D HA -0.050 4.590 4.640 0.000 0.000 0.201 70 D C 2.075 178.225 176.300 -0.251 0.000 0.972 70 D CA 0.736 54.765 54.000 0.049 0.000 0.835 70 D CB -0.641 40.368 40.800 0.348 0.000 0.966 70 D HN 0.296 nan 8.370 nan 0.000 0.476 71 G N 1.048 109.513 108.800 -0.559 0.000 2.442 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 71 G C 1.786 176.194 174.900 -0.819 0.000 1.141 71 G CA 0.399 44.911 45.100 -0.979 0.000 0.763 71 G HN 0.265 nan 8.290 nan 0.000 0.554 72 I N 1.200 121.435 120.570 -0.558 0.000 2.127 72 I HA -0.207 3.963 4.170 0.000 0.000 0.241 72 I C 3.012 178.903 176.117 -0.377 0.000 1.075 72 I CA 1.514 62.582 61.300 -0.388 0.000 1.334 72 I CB -0.347 37.546 38.000 -0.179 0.000 1.040 72 I HN 0.122 nan 8.210 nan 0.000 0.405 73 S N 0.906 116.371 115.700 -0.391 0.000 2.399 73 S HA -0.157 4.313 4.470 0.000 0.000 0.231 73 S C 1.952 176.111 174.600 -0.735 0.000 1.022 73 S CA 1.149 59.096 58.200 -0.421 0.000 0.983 73 S CB -0.474 62.588 63.200 -0.231 0.000 0.803 73 S HN 0.415 nan 8.310 nan 0.000 0.480 74 L N 1.410 121.988 121.223 -1.076 0.000 2.027 74 L HA -0.038 4.302 4.340 0.000 0.000 0.206 74 L C 2.516 179.084 176.870 -0.503 0.000 1.074 74 L CA 1.365 55.610 54.840 -0.991 0.000 0.745 74 L CB -0.667 40.923 42.059 -0.782 0.000 0.898 74 L HN 0.306 nan 8.230 nan 0.000 0.433 75 A N -0.462 122.098 122.820 -0.433 0.000 1.883 75 A HA -0.301 4.019 4.320 0.000 0.000 0.217 75 A C 2.150 179.595 177.584 -0.232 0.000 1.186 75 A CA 2.081 53.936 52.037 -0.303 0.000 0.624 75 A CB -0.728 18.082 19.000 -0.318 0.000 0.822 75 A HN 0.665 nan 8.150 nan 0.000 0.444 76 Q N -1.062 118.597 119.800 -0.234 0.000 2.124 76 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 76 Q C 2.200 178.124 176.000 -0.127 0.000 0.977 76 Q CA 1.917 57.626 55.803 -0.156 0.000 0.850 76 Q CB -0.385 28.271 28.738 -0.136 0.000 0.901 76 Q HN 0.708 nan 8.270 nan 0.000 0.429 77 T N 0.703 115.164 114.554 -0.156 0.000 2.737 77 T HA -0.144 4.206 4.350 0.000 0.000 0.265 77 T C 1.913 176.558 174.700 -0.091 0.000 1.038 77 T CA 1.228 63.273 62.100 -0.092 0.000 1.144 77 T CB -0.312 68.530 68.868 -0.045 0.000 0.866 77 T HN 0.402 nan 8.240 nan 0.000 0.434 78 A N 1.543 124.282 122.820 -0.136 0.000 1.877 78 A HA -0.137 4.183 4.320 0.000 0.000 0.216 78 A C 2.324 179.861 177.584 -0.080 0.000 1.186 78 A CA 1.560 53.527 52.037 -0.117 0.000 0.620 78 A CB -0.557 18.349 19.000 -0.156 0.000 0.822 78 A HN 0.400 nan 8.150 nan 0.000 0.443 79 E N -0.034 120.116 120.200 -0.084 0.000 2.077 79 E HA -0.148 4.202 4.350 0.000 0.000 0.193 79 E C 2.165 178.737 176.600 -0.047 0.000 0.989 79 E CA 1.372 57.736 56.400 -0.061 0.000 0.800 79 E CB -0.555 29.104 29.700 -0.068 0.000 0.746 79 E HN 0.488 nan 8.360 nan 0.000 0.452 80 G N 0.759 109.530 108.800 -0.049 0.000 2.418 80 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 80 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 80 G C 1.708 176.591 174.900 -0.028 0.000 1.158 80 G CA 1.387 46.466 45.100 -0.035 0.000 0.771 80 G HN 0.420 nan 8.290 nan 0.000 0.545 81 A N 0.372 123.174 122.820 -0.031 0.000 1.929 81 A HA 0.204 4.524 4.320 0.000 0.000 0.216 81 A C 2.419 179.990 177.584 -0.021 0.000 1.176 81 A CA 1.014 53.036 52.037 -0.024 0.000 0.628 81 A CB -0.342 18.643 19.000 -0.025 0.000 0.816 81 A HN 0.337 nan 8.150 nan 0.000 0.444 82 L N -0.496 120.712 121.223 -0.025 0.000 2.079 82 L HA -0.153 4.187 4.340 0.000 0.000 0.210 82 L C 2.797 179.657 176.870 -0.016 0.000 1.081 82 L CA 1.115 55.943 54.840 -0.019 0.000 0.752 82 L CB -0.724 41.322 42.059 -0.021 0.000 0.896 82 L HN 0.485 nan 8.230 nan 0.000 0.433 83 G N -0.608 108.180 108.800 -0.019 0.000 2.418 83 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 83 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 83 G C 1.465 176.357 174.900 -0.014 0.000 1.158 83 G CA 0.408 45.499 45.100 -0.016 0.000 0.771 83 G HN 0.306 nan 8.290 nan 0.000 0.545 84 E N 0.481 120.673 120.200 -0.014 0.000 2.106 84 E HA -0.046 4.304 4.350 0.000 0.000 0.192 84 E C 2.613 179.207 176.600 -0.010 0.000 0.984 84 E CA 0.411 56.804 56.400 -0.011 0.000 0.806 84 E CB -0.181 29.512 29.700 -0.011 0.000 0.750 84 E HN 0.498 nan 8.360 nan 0.000 0.458 85 I N 1.025 121.589 120.570 -0.010 0.000 2.179 85 I HA -0.272 3.898 4.170 0.000 0.000 0.242 85 I C 2.740 178.851 176.117 -0.009 0.000 1.088 85 I CA 1.118 62.412 61.300 -0.009 0.000 1.357 85 I CB -0.390 37.605 38.000 -0.008 0.000 1.051 85 I HN 0.069 nan 8.210 nan 0.000 0.409 86 S N 1.071 116.766 115.700 -0.009 0.000 2.374 86 S HA -0.250 4.220 4.470 0.000 0.000 0.227 86 S C 1.687 176.281 174.600 -0.009 0.000 1.037 86 S CA 2.222 60.417 58.200 -0.009 0.000 1.024 86 S CB -0.602 62.592 63.200 -0.010 0.000 0.861 86 S HN 0.488 nan 8.310 nan 0.000 0.456 87 N N 0.889 119.583 118.700 -0.010 0.000 2.120 87 N HA -0.063 4.677 4.740 0.000 0.000 0.188 87 N C 1.501 177.006 175.510 -0.009 0.000 1.024 87 N CA 1.282 54.327 53.050 -0.009 0.000 0.852 87 N CB -0.235 38.246 38.487 -0.009 0.000 1.003 87 N HN 0.410 nan 8.380 nan 0.000 0.424 88 N N 0.936 119.630 118.700 -0.009 0.000 2.223 88 N HA -0.081 4.659 4.740 0.000 0.000 0.185 88 N C 1.519 177.023 175.510 -0.010 0.000 1.016 88 N CA 0.571 53.615 53.050 -0.009 0.000 0.863 88 N CB -0.260 38.222 38.487 -0.008 0.000 0.983 88 N HN 0.155 nan 8.380 nan 0.000 0.429 89 L N 1.754 122.971 121.223 -0.010 0.000 2.017 89 L HA -0.090 4.250 4.340 0.000 0.000 0.208 89 L C 2.223 179.086 176.870 -0.013 0.000 1.073 89 L CA 1.453 56.286 54.840 -0.011 0.000 0.745 89 L CB -1.280 40.773 42.059 -0.010 0.000 0.894 89 L HN 0.199 nan 8.230 nan 0.000 0.432 90 Q N -1.064 118.729 119.800 -0.012 0.000 2.135 90 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 90 Q C 2.310 178.302 176.000 -0.013 0.000 0.981 90 Q CA 1.606 57.402 55.803 -0.012 0.000 0.856 90 Q CB -0.066 28.666 28.738 -0.011 0.000 0.902 90 Q HN 0.446 nan 8.270 nan 0.000 0.425 91 R N 0.131 120.624 120.500 -0.011 0.000 2.066 91 R HA -0.097 4.243 4.340 0.000 0.000 0.232 91 R C 2.290 178.582 176.300 -0.013 0.000 1.131 91 R CA 1.336 57.429 56.100 -0.011 0.000 0.955 91 R CB -0.381 29.914 30.300 -0.009 0.000 0.851 91 R HN 0.258 nan 8.270 nan 0.000 0.432 92 I N 0.503 121.064 120.570 -0.014 0.000 2.151 92 I HA -0.339 3.831 4.170 0.000 0.000 0.243 92 I C 2.801 178.904 176.117 -0.022 0.000 1.080 92 I CA 1.372 62.662 61.300 -0.017 0.000 1.339 92 I CB -0.350 37.641 38.000 -0.016 0.000 1.039 92 I HN 0.185 nan 8.210 nan 0.000 0.409 93 R N 0.654 121.140 120.500 -0.023 0.000 2.105 93 R HA -0.189 4.151 4.340 0.000 0.000 0.239 93 R C 2.258 178.541 176.300 -0.029 0.000 1.135 93 R CA 1.405 57.488 56.100 -0.028 0.000 0.967 93 R CB -0.091 30.195 30.300 -0.024 0.000 0.861 93 R HN 0.349 nan 8.270 nan 0.000 0.442 94 E N 0.560 120.747 120.200 -0.022 0.000 2.072 94 E HA -0.172 4.178 4.350 0.000 0.000 0.191 94 E C 2.096 178.684 176.600 -0.020 0.000 0.985 94 E CA 0.960 57.349 56.400 -0.019 0.000 0.801 94 E CB -0.088 29.604 29.700 -0.013 0.000 0.750 94 E HN 0.372 nan 8.360 nan 0.000 0.452 95 L N 0.206 121.417 121.223 -0.020 0.000 2.131 95 L HA -0.165 4.175 4.340 0.000 0.000 0.210 95 L C 2.485 179.337 176.870 -0.029 0.000 1.092 95 L CA 1.110 55.939 54.840 -0.019 0.000 0.759 95 L CB -0.368 41.681 42.059 -0.016 0.000 0.903 95 L HN 0.061 nan 8.230 nan 0.000 0.435 96 A N -0.771 122.024 122.820 -0.041 0.000 2.014 96 A HA -0.065 4.255 4.320 0.000 0.000 0.218 96 A C 2.296 179.830 177.584 -0.083 0.000 1.163 96 A CA 1.031 53.029 52.037 -0.064 0.000 0.652 96 A CB -0.482 18.475 19.000 -0.071 0.000 0.808 96 A HN 0.177 nan 8.150 nan 0.000 0.449 97 V N -0.223 119.655 119.914 -0.061 0.000 2.307 97 V HA -0.299 3.821 4.120 0.000 0.000 0.245 97 V C 2.657 178.730 176.094 -0.035 0.000 1.045 97 V CA 2.234 64.501 62.300 -0.056 0.000 1.024 97 V CB -0.787 31.015 31.823 -0.034 0.000 0.651 97 V HN 0.720 nan 8.190 nan 0.000 0.449 98 Q N -0.095 119.693 119.800 -0.020 0.000 2.077 98 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 98 Q C 2.233 178.235 176.000 0.004 0.000 0.989 98 Q CA 2.203 58.004 55.803 -0.003 0.000 0.853 98 Q CB -0.363 28.374 28.738 -0.003 0.000 0.907 98 Q HN 0.651 nan 8.270 nan 0.000 0.418 99 A N -0.348 122.464 122.820 -0.014 0.000 2.070 99 A HA -0.083 4.237 4.320 0.000 0.000 0.220 99 A C 1.730 179.309 177.584 -0.008 0.000 1.159 99 A CA 1.432 53.465 52.037 -0.008 0.000 0.656 99 A CB -0.078 18.904 19.000 -0.029 0.000 0.800 99 A HN 0.299 nan 8.150 nan 0.000 0.453 100 S N 0.858 116.518 115.700 -0.067 0.000 2.677 100 S HA 0.085 4.555 4.470 0.000 0.000 0.246 100 S C 0.254 174.953 174.600 0.165 0.000 1.005 100 S CA -0.472 57.668 58.200 -0.101 0.000 1.062 100 S CB -0.560 62.406 63.200 -0.390 0.000 0.778 100 S HN 0.576 nan 8.310 nan 0.000 0.461 101 N N 1.445 120.231 118.700 0.144 0.000 2.485 101 N HA 0.245 4.986 4.740 0.000 0.000 0.243 101 N C 1.064 176.666 175.510 0.153 0.000 0.987 101 N CA -0.281 52.848 53.050 0.132 0.000 0.940 101 N CB 1.195 39.725 38.487 0.071 0.000 1.122 101 N HN 0.206 nan 8.380 nan 0.000 0.509 102 G N 1.730 110.622 108.800 0.153 0.000 2.448 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 102 G C 1.282 176.208 174.900 0.044 0.000 1.127 102 G CA 1.443 46.594 45.100 0.085 0.000 0.766 102 G HN 0.690 nan 8.290 nan 0.000 0.552 103 T N -1.031 113.547 114.554 0.039 0.000 3.051 103 T HA -0.014 4.336 4.350 0.000 0.000 0.269 103 T C 0.948 175.668 174.700 0.033 0.000 1.127 103 T CA 0.150 62.266 62.100 0.027 0.000 1.107 103 T CB -0.562 68.318 68.868 0.021 0.000 0.898 103 T HN 0.362 nan 8.240 nan 0.000 0.517 104 N N 1.574 120.302 118.700 0.047 0.000 2.353 104 N HA 0.094 4.834 4.740 0.000 0.000 0.248 104 N C -0.254 175.280 175.510 0.041 0.000 1.240 104 N CA 0.131 53.208 53.050 0.045 0.000 0.862 104 N CB 0.438 38.959 38.487 0.056 0.000 1.086 104 N HN 0.192 nan 8.380 nan 0.000 0.453 105 T N 1.407 115.982 114.554 0.034 0.000 2.874 105 T HA -0.009 4.341 4.350 0.000 0.000 0.281 105 T C 1.341 176.065 174.700 0.040 0.000 0.994 105 T CA -0.449 61.671 62.100 0.033 0.000 1.015 105 T CB 1.471 70.355 68.868 0.027 0.000 1.028 105 T HN 0.488 nan 8.240 nan 0.000 0.523 106 Q N 1.031 120.857 119.800 0.043 0.000 2.112 106 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 106 Q C 2.418 178.443 176.000 0.043 0.000 0.987 106 Q CA 2.387 58.220 55.803 0.050 0.000 0.858 106 Q CB -0.926 27.849 28.738 0.061 0.000 0.905 106 Q HN 0.782 nan 8.270 nan 0.000 0.420 107 T N -0.330 114.245 114.554 0.036 0.000 2.867 107 T HA -0.134 4.216 4.350 0.000 0.000 0.268 107 T C 0.978 175.691 174.700 0.022 0.000 1.057 107 T CA 1.401 63.517 62.100 0.027 0.000 1.136 107 T CB -0.338 68.544 68.868 0.023 0.000 0.874 107 T HN 0.354 nan 8.240 nan 0.000 0.466 108 D N 0.871 121.286 120.400 0.024 0.000 2.104 108 D HA -0.065 4.575 4.640 0.000 0.000 0.194 108 D C 2.439 178.752 176.300 0.021 0.000 0.994 108 D CA 1.116 55.128 54.000 0.021 0.000 0.830 108 D CB -0.260 40.555 40.800 0.025 0.000 0.959 108 D HN 0.425 nan 8.370 nan 0.000 0.452 109 R N 0.385 120.902 120.500 0.028 0.000 2.115 109 R HA -0.083 4.257 4.340 0.000 0.000 0.230 109 R C 1.650 177.961 176.300 0.019 0.000 1.111 109 R CA 0.957 57.073 56.100 0.026 0.000 0.976 109 R CB -0.027 30.295 30.300 0.038 0.000 0.870 109 R HN 0.183 nan 8.270 nan 0.000 0.445 110 D N 0.628 121.040 120.400 0.020 0.000 2.144 110 D HA -0.132 4.508 4.640 0.000 0.000 0.199 110 D C 1.704 178.006 176.300 0.003 0.000 0.984 110 D CA 1.467 55.474 54.000 0.011 0.000 0.834 110 D CB -0.114 40.692 40.800 0.010 0.000 0.955 110 D HN 0.247 nan 8.370 nan 0.000 0.465 111 A N 0.410 123.234 122.820 0.005 0.000 1.970 111 A HA -0.064 4.256 4.320 0.000 0.000 0.216 111 A C 2.043 179.627 177.584 0.000 0.000 1.170 111 A CA 0.520 52.558 52.037 0.002 0.000 0.645 111 A CB -0.341 18.661 19.000 0.003 0.000 0.816 111 A HN 0.089 nan 8.150 nan 0.000 0.447 112 L N -0.355 120.870 121.223 0.002 0.000 2.046 112 L HA -0.172 4.168 4.340 0.000 0.000 0.208 112 L C 2.598 179.465 176.870 -0.004 0.000 1.077 112 L CA 2.224 57.063 54.840 -0.001 0.000 0.747 112 L CB -1.276 40.784 42.059 0.001 0.000 0.896 112 L HN 0.521 nan 8.230 nan 0.000 0.432 113 Q N -0.318 119.481 119.800 -0.002 0.000 2.084 113 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 113 Q C 2.228 178.224 176.000 -0.007 0.000 0.978 113 Q CA 1.948 57.748 55.803 -0.004 0.000 0.844 113 Q CB -0.337 28.401 28.738 -0.001 0.000 0.898 113 Q HN 0.431 nan 8.270 nan 0.000 0.426 114 A N 0.624 123.439 122.820 -0.008 0.000 1.892 114 A HA -0.285 4.035 4.320 0.000 0.000 0.218 114 A C 1.940 179.519 177.584 -0.008 0.000 1.188 114 A CA 1.987 54.018 52.037 -0.010 0.000 0.631 114 A CB -0.707 18.287 19.000 -0.009 0.000 0.822 114 A HN 0.618 nan 8.150 nan 0.000 0.447 115 E N -0.464 119.732 120.200 -0.007 0.000 2.072 115 E HA -0.096 4.254 4.350 0.000 0.000 0.191 115 E C 1.991 178.586 176.600 -0.008 0.000 0.985 115 E CA 1.116 57.512 56.400 -0.007 0.000 0.801 115 E CB -0.401 29.296 29.700 -0.006 0.000 0.750 115 E HN 0.380 nan 8.360 nan 0.000 0.452 116 V N 1.579 121.487 119.914 -0.009 0.000 2.282 116 V HA -0.305 3.815 4.120 0.000 0.000 0.249 116 V C 2.785 178.874 176.094 -0.009 0.000 1.057 116 V CA 2.334 64.629 62.300 -0.010 0.000 1.032 116 V CB -0.911 30.906 31.823 -0.011 0.000 0.645 116 V HN 0.490 nan 8.190 nan 0.000 0.447 117 T N 0.050 114.599 114.554 -0.009 0.000 2.867 117 T HA -0.249 4.101 4.350 0.000 0.000 0.268 117 T C 1.894 176.589 174.700 -0.008 0.000 1.057 117 T CA 1.809 63.904 62.100 -0.008 0.000 1.136 117 T CB -0.242 68.620 68.868 -0.009 0.000 0.874 117 T HN 0.782 nan 8.240 nan 0.000 0.466 118 Q N 0.314 120.109 119.800 -0.008 0.000 2.079 118 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 118 Q C 2.404 178.400 176.000 -0.007 0.000 0.974 118 Q CA 1.288 57.087 55.803 -0.007 0.000 0.840 118 Q CB -0.707 28.027 28.738 -0.007 0.000 0.898 118 Q HN 0.502 nan 8.270 nan 0.000 0.430 119 L N 0.682 121.900 121.223 -0.007 0.000 2.017 119 L HA -0.207 4.133 4.340 0.000 0.000 0.208 119 L C 2.850 179.716 176.870 -0.007 0.000 1.073 119 L CA 1.690 56.526 54.840 -0.007 0.000 0.745 119 L CB -0.485 41.569 42.059 -0.008 0.000 0.894 119 L HN 0.322 nan 8.230 nan 0.000 0.432 120 Q N -0.877 118.919 119.800 -0.007 0.000 2.096 120 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 120 Q C 2.501 178.499 176.000 -0.005 0.000 0.982 120 Q CA 1.978 57.778 55.803 -0.006 0.000 0.850 120 Q CB -0.144 28.590 28.738 -0.006 0.000 0.901 120 Q HN 0.403 nan 8.270 nan 0.000 0.422 121 S N 0.349 116.046 115.700 -0.005 0.000 2.359 121 S HA -0.211 4.259 4.470 0.000 0.000 0.224 121 S C 1.599 176.197 174.600 -0.004 0.000 1.035 121 S CA 1.520 59.717 58.200 -0.005 0.000 1.018 121 S CB -0.077 63.120 63.200 -0.005 0.000 0.876 121 S HN 0.361 nan 8.310 nan 0.000 0.448 122 E N 0.254 120.451 120.200 -0.005 0.000 2.110 122 E HA -0.086 4.264 4.350 0.000 0.000 0.193 122 E C 2.026 178.623 176.600 -0.005 0.000 0.988 122 E CA 1.373 57.770 56.400 -0.005 0.000 0.804 122 E CB -0.225 29.472 29.700 -0.006 0.000 0.745 122 E HN 0.571 nan 8.360 nan 0.000 0.458 123 I N 0.833 121.400 120.570 -0.005 0.000 2.252 123 I HA -0.267 3.903 4.170 0.000 0.000 0.245 123 I C 2.640 178.756 176.117 -0.003 0.000 1.102 123 I CA 0.948 62.246 61.300 -0.004 0.000 1.385 123 I CB -0.047 37.950 38.000 -0.004 0.000 1.064 123 I HN 0.069 nan 8.210 nan 0.000 0.414 124 Q N 1.707 121.506 119.800 -0.002 0.000 2.084 124 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 124 Q C 2.156 178.156 176.000 -0.000 0.000 0.978 124 Q CA 1.938 57.741 55.803 -0.000 0.000 0.844 124 Q CB -0.230 28.508 28.738 0.000 0.000 0.898 124 Q HN 0.532 nan 8.270 nan 0.000 0.426 125 R N -1.121 119.378 120.500 -0.001 0.000 2.092 125 R HA -0.033 4.307 4.340 0.000 0.000 0.231 125 R C 1.945 178.244 176.300 -0.002 0.000 1.119 125 R CA 1.539 57.638 56.100 -0.001 0.000 0.970 125 R CB -0.978 29.320 30.300 -0.002 0.000 0.864 125 R HN 0.119 nan 8.270 nan 0.000 0.440 126 V N 1.681 121.593 119.914 -0.003 0.000 2.295 126 V HA -0.234 3.886 4.120 0.000 0.000 0.246 126 V C 2.708 178.800 176.094 -0.004 0.000 1.049 126 V CA 2.047 64.344 62.300 -0.004 0.000 1.024 126 V CB -0.949 30.870 31.823 -0.006 0.000 0.648 126 V HN 0.622 nan 8.190 nan 0.000 0.447 127 A N 0.609 123.428 122.820 -0.001 0.000 1.940 127 A HA -0.265 4.055 4.320 0.000 0.000 0.219 127 A C 2.248 179.835 177.584 0.005 0.000 1.176 127 A CA 2.049 54.087 52.037 0.002 0.000 0.631 127 A CB -0.444 18.559 19.000 0.004 0.000 0.814 127 A HN 0.801 nan 8.150 nan 0.000 0.446 128 E N -1.086 119.117 120.200 0.005 0.000 2.340 128 E HA -0.069 4.281 4.350 0.000 0.000 0.194 128 E C 1.671 178.275 176.600 0.006 0.000 0.996 128 E CA 0.788 57.192 56.400 0.007 0.000 0.869 128 E CB -0.191 29.513 29.700 0.007 0.000 0.835 128 E HN 0.747 nan 8.360 nan 0.000 0.493 129 Q N 0.687 120.488 119.800 0.002 0.000 2.396 129 Q HA 0.109 4.449 4.340 0.000 0.000 0.220 129 Q C 0.160 176.159 176.000 -0.001 0.000 0.900 129 Q CA 0.317 56.120 55.803 0.000 0.000 0.925 129 Q CB 0.739 29.477 28.738 -0.002 0.000 1.065 129 Q HN 0.070 nan 8.270 nan 0.000 0.535 130 T N 2.249 116.801 114.554 -0.004 0.000 2.800 130 T HA 0.071 4.421 4.350 0.000 0.000 0.283 130 T C -0.001 174.695 174.700 -0.006 0.000 0.999 130 T CA 0.263 62.358 62.100 -0.007 0.000 1.176 130 T CB 0.084 68.942 68.868 -0.017 0.000 0.973 130 T HN 0.271 nan 8.240 nan 0.000 0.519 131 S N 2.878 118.582 115.700 0.008 0.000 2.618 131 S HA 0.794 5.264 4.470 0.000 0.000 0.277 131 S C -1.342 173.311 174.600 0.088 0.000 1.138 131 S CA -1.122 57.089 58.200 0.020 0.000 0.844 131 S CB 1.779 64.980 63.200 0.003 0.000 1.127 131 S HN 0.512 nan 8.310 nan 0.000 0.474 132 F N 2.291 122.193 119.950 -0.081 0.000 2.536 132 F HA 0.527 5.054 4.527 0.000 0.000 0.322 132 F C 0.498 176.283 175.800 -0.026 0.000 1.144 132 F CA -0.526 57.438 58.000 -0.060 0.000 0.924 132 F CB 1.156 40.106 39.000 -0.084 0.000 1.181 132 F HN 1.020 nan 8.300 nan 0.000 0.438 133 N N 4.560 122.808 118.700 -0.754 0.000 2.707 133 N HA -0.243 4.497 4.740 0.000 0.000 0.253 133 N C 0.974 176.367 175.510 -0.195 0.000 0.998 133 N CA 0.893 53.642 53.050 -0.502 0.000 0.751 133 N CB -0.746 37.375 38.487 -0.609 0.000 0.920 133 N HN 1.434 nan 8.380 nan 0.000 0.539 134 G N -1.046 107.680 108.800 -0.123 0.000 2.179 134 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 134 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 134 G C -0.193 174.705 174.900 -0.003 0.000 0.977 134 G CA 0.500 45.570 45.100 -0.050 0.000 0.641 134 G HN 0.534 nan 8.290 nan 0.000 0.533 135 Q N 0.732 120.547 119.800 0.025 0.000 2.278 135 Q HA 0.336 4.676 4.340 0.000 0.000 0.257 135 Q C 0.122 176.147 176.000 0.042 0.000 0.928 135 Q CA -0.483 55.363 55.803 0.071 0.000 0.932 135 Q CB 0.868 29.694 28.738 0.146 0.000 1.221 135 Q HN 0.216 nan 8.270 nan 0.000 0.434 136 K N 4.206 124.636 120.400 0.050 0.000 2.412 136 K HA 0.094 4.414 4.320 0.000 0.000 0.281 136 K C 0.929 177.539 176.600 0.016 0.000 1.027 136 K CA 0.128 56.433 56.287 0.030 0.000 0.989 136 K CB 0.677 33.203 32.500 0.043 0.000 0.935 136 K HN 0.597 nan 8.250 nan 0.000 0.475 137 L N 1.872 123.061 121.223 -0.056 0.000 2.467 137 L HA 0.128 4.468 4.340 0.000 0.000 0.213 137 L C 1.373 178.224 176.870 -0.031 0.000 1.053 137 L CA 0.388 55.126 54.840 -0.169 0.000 0.847 137 L CB 0.097 41.989 42.059 -0.279 0.000 1.075 137 L HN 0.394 nan 8.230 nan 0.000 0.479 138 L N 0.063 121.283 121.223 -0.005 0.000 2.857 138 L HA 0.128 4.468 4.340 0.000 0.000 0.249 138 L C 0.615 177.503 176.870 0.030 0.000 1.172 138 L CA -0.081 54.768 54.840 0.014 0.000 0.980 138 L CB 0.024 42.080 42.059 -0.005 0.000 1.299 138 L HN 0.219 nan 8.230 nan 0.000 0.535 139 D N -0.417 120.008 120.400 0.042 0.000 2.342 139 D HA 0.115 4.755 4.640 0.000 0.000 0.221 139 D C 1.429 177.758 176.300 0.048 0.000 1.101 139 D CA 0.590 54.614 54.000 0.039 0.000 0.837 139 D CB 0.623 41.444 40.800 0.034 0.000 0.938 139 D HN 0.214 nan 8.370 nan 0.000 0.508 140 G N 0.711 109.551 108.800 0.066 0.000 2.284 140 G HA2 -0.398 3.562 3.960 0.000 0.000 0.247 140 G HA3 -0.398 3.562 3.960 0.000 0.000 0.247 140 G C 1.292 176.234 174.900 0.071 0.000 1.012 140 G CA 0.779 45.917 45.100 0.063 0.000 0.618 140 G HN 0.706 nan 8.290 nan 0.000 0.521 141 S N -0.616 115.134 115.700 0.083 0.000 2.507 141 S HA 0.274 4.744 4.470 0.000 0.000 0.235 141 S C 0.875 175.552 174.600 0.129 0.000 0.988 141 S CA 0.839 59.090 58.200 0.085 0.000 0.944 141 S CB -0.070 63.177 63.200 0.079 0.000 0.762 141 S HN 1.061 nan 8.310 nan 0.000 0.526 142 F N 3.461 123.417 119.950 0.011 0.000 2.404 142 F HA 0.485 5.012 4.527 -0.000 0.000 0.359 142 F C 0.785 176.591 175.800 0.010 0.000 1.134 142 F CA -1.409 56.599 58.000 0.013 0.000 1.160 142 F CB 0.417 39.428 39.000 0.018 0.000 1.186 142 F HN 0.081 nan 8.300 nan 0.000 0.526 143 N N 3.502 121.933 118.700 -0.448 0.000 2.270 143 N HA 0.339 5.079 4.740 0.000 0.000 0.198 143 N C 0.071 175.275 175.510 -0.510 0.000 1.117 143 N CA 0.744 53.582 53.050 -0.353 0.000 0.845 143 N CB 0.196 38.564 38.487 -0.198 0.000 0.980 143 N HN 0.904 nan 8.380 nan 0.000 0.486 144 G N -0.617 107.521 108.800 -1.104 0.000 2.570 144 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 144 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 144 G C -1.134 173.396 174.900 -0.616 0.000 1.257 144 G CA -0.536 44.077 45.100 -0.812 0.000 0.846 144 G HN 0.793 nan 8.290 nan 0.000 0.627 145 V N -2.561 117.229 119.914 -0.205 0.000 3.012 145 V HA 0.900 5.020 4.120 0.000 0.000 0.307 145 V C -0.353 175.670 176.094 -0.118 0.000 1.166 145 V CA -1.103 61.109 62.300 -0.146 0.000 0.974 145 V CB 1.760 33.498 31.823 -0.141 0.000 1.040 145 V HN 1.078 nan 8.190 nan 0.000 0.428 146 Q N 1.646 121.323 119.800 -0.204 0.000 2.215 146 Q HA 0.826 5.166 4.340 0.000 0.000 0.256 146 Q C -1.645 174.164 176.000 -0.319 0.000 0.972 146 Q CA -0.218 55.537 55.803 -0.080 0.000 0.889 146 Q CB 2.066 30.802 28.738 -0.003 0.000 1.281 146 Q HN 0.742 nan 8.270 nan 0.000 0.456 147 F N 0.608 120.629 119.950 0.119 0.000 2.539 147 F HA 0.284 4.812 4.527 0.000 0.000 0.318 147 F C -0.294 175.527 175.800 0.035 0.000 1.135 147 F CA -1.062 57.001 58.000 0.105 0.000 0.915 147 F CB 1.716 40.820 39.000 0.173 0.000 1.176 147 F HN 0.322 nan 8.300 nan 0.000 0.440 148 Q N 2.579 122.482 119.800 0.171 0.000 2.244 148 Q HA 0.206 4.546 4.340 0.000 0.000 0.278 148 Q C -0.202 175.849 176.000 0.086 0.000 1.093 148 Q CA 0.673 56.534 55.803 0.097 0.000 0.916 148 Q CB 0.304 29.082 28.738 0.065 0.000 1.159 148 Q HN 0.625 nan 8.270 nan 0.000 0.384 149 I N 2.749 123.340 120.570 0.036 0.000 3.812 149 I HA 0.295 4.465 4.170 0.000 0.000 0.292 149 I C 1.068 177.178 176.117 -0.012 0.000 1.206 149 I CA 0.792 62.087 61.300 -0.008 0.000 1.370 149 I CB -0.824 37.133 38.000 -0.072 0.000 1.328 149 I HN 0.685 nan 8.210 nan 0.000 0.453 150 G N -0.343 108.452 108.800 -0.008 0.000 2.557 150 G HA2 0.427 4.387 3.960 0.000 0.000 0.292 150 G HA3 0.427 4.387 3.960 0.000 0.000 0.292 150 G C 0.953 175.852 174.900 -0.001 0.000 1.237 150 G CA 0.337 45.431 45.100 -0.010 0.000 0.978 150 G HN 0.244 nan 8.290 nan 0.000 0.498 151 A N -0.356 122.462 122.820 -0.003 0.000 1.969 151 A HA 0.071 4.391 4.320 0.000 0.000 0.218 151 A C 1.200 178.785 177.584 0.002 0.000 1.169 151 A CA 0.742 52.779 52.037 0.000 0.000 0.635 151 A CB -0.309 18.690 19.000 -0.002 0.000 0.810 151 A HN 0.559 nan 8.150 nan 0.000 0.445 152 N N -0.780 117.921 118.700 0.001 0.000 2.443 152 N HA 0.528 5.268 4.740 0.000 0.000 0.293 152 N C -0.263 175.249 175.510 0.005 0.000 1.159 152 N CA 0.115 53.167 53.050 0.003 0.000 0.904 152 N CB 1.306 39.793 38.487 0.001 0.000 1.214 152 N HN 0.215 nan 8.380 nan 0.000 0.513 153 A N -0.325 122.498 122.820 0.005 0.000 2.531 153 A HA 0.438 4.758 4.320 0.000 0.000 0.236 153 A C 1.316 178.903 177.584 0.004 0.000 1.062 153 A CA 0.878 52.919 52.037 0.006 0.000 0.760 153 A CB -0.672 18.331 19.000 0.005 0.000 0.995 153 A HN 1.013 nan 8.150 nan 0.000 0.501 154 G N 0.886 109.690 108.800 0.006 0.000 2.195 154 G HA2 -0.207 3.753 3.960 0.000 0.000 0.246 154 G HA3 -0.207 3.753 3.960 0.000 0.000 0.246 154 G C 0.042 174.944 174.900 0.005 0.000 0.984 154 G CA 0.439 45.541 45.100 0.004 0.000 0.633 154 G HN 0.859 nan 8.290 nan 0.000 0.525 155 E N 2.175 122.378 120.200 0.005 0.000 1.856 155 E HA 0.418 4.768 4.350 0.000 0.000 0.263 155 E C 0.585 177.187 176.600 0.003 0.000 1.137 155 E CA 0.466 56.865 56.400 -0.000 0.000 1.007 155 E CB 0.255 29.952 29.700 -0.004 0.000 1.117 155 E HN 0.513 nan 8.360 nan 0.000 0.438 156 T N -0.608 113.951 114.554 0.008 0.000 2.924 156 T HA 0.726 5.076 4.350 0.000 0.000 0.291 156 T C 0.090 174.795 174.700 0.009 0.000 1.045 156 T CA -1.004 61.114 62.100 0.030 0.000 1.015 156 T CB 1.266 70.166 68.868 0.052 0.000 1.103 156 T HN 0.294 nan 8.240 nan 0.000 0.496 157 I N -1.282 119.294 120.570 0.010 0.000 2.740 157 I HA 0.918 5.088 4.170 0.000 0.000 0.303 157 I C 0.043 176.330 176.117 0.284 0.000 1.044 157 I CA -1.278 60.006 61.300 -0.027 0.000 1.064 157 I CB 1.970 39.707 38.000 -0.440 0.000 1.249 157 I HN 0.926 nan 8.210 nan 0.000 0.433 158 G N 3.031 112.055 108.800 0.374 0.000 2.630 158 G HA2 0.633 4.593 3.960 0.000 0.000 0.296 158 G HA3 0.633 4.593 3.960 0.000 0.000 0.296 158 G C -1.298 173.958 174.900 0.594 0.000 1.285 158 G CA -0.771 44.656 45.100 0.546 0.000 0.958 158 G HN 0.487 nan 8.290 nan 0.000 0.479 159 V N 0.720 120.929 119.914 0.492 0.000 2.481 159 V HA 0.437 4.557 4.120 0.000 0.000 0.286 159 V C 0.601 176.812 176.094 0.195 0.000 1.042 159 V CA -0.483 61.992 62.300 0.291 0.000 0.928 159 V CB 1.383 33.378 31.823 0.287 0.000 0.986 159 V HN 0.763 nan 8.190 nan 0.000 0.462 160 S N 3.101 118.888 115.700 0.144 0.000 2.624 160 S HA 0.268 4.738 4.470 0.000 0.000 0.263 160 S C 0.142 174.773 174.600 0.051 0.000 1.287 160 S CA -0.720 57.520 58.200 0.066 0.000 0.990 160 S CB 0.451 63.689 63.200 0.062 0.000 0.950 160 S HN 0.860 nan 8.310 nan 0.000 0.561 161 K N 0.523 120.903 120.400 -0.033 0.000 2.469 161 K HA 0.252 4.572 4.320 0.000 0.000 0.274 161 K C -0.589 176.087 176.600 0.126 0.000 0.983 161 K CA 0.254 56.522 56.287 -0.032 0.000 0.974 161 K CB 0.113 32.576 32.500 -0.061 0.000 0.913 161 K HN 0.440 nan 8.250 nan 0.000 0.493 165 A N 2.783 125.615 122.820 0.019 0.000 2.423 165 A HA 0.178 4.498 4.320 0.000 0.000 0.246 165 A C 0.577 178.166 177.584 0.008 0.000 1.278 165 A CA 0.026 52.070 52.037 0.011 0.000 0.903 165 A CB 0.103 19.107 19.000 0.007 0.000 0.997 165 A HN 0.678 nan 8.150 nan 0.000 0.510 166 Q N -0.009 119.798 119.800 0.011 0.000 2.392 166 Q HA 0.128 4.468 4.340 0.000 0.000 0.262 166 Q C 1.482 177.486 176.000 0.006 0.000 1.003 166 Q CA 0.543 56.351 55.803 0.008 0.000 0.888 166 Q CB 0.644 29.389 28.738 0.011 0.000 1.260 166 Q HN 0.576 nan 8.270 nan 0.000 0.435 167 T N -1.816 112.740 114.554 0.004 0.000 2.881 167 T HA -0.142 4.208 4.350 0.000 0.000 0.270 167 T C 1.641 176.343 174.700 0.003 0.000 1.068 167 T CA 1.013 63.114 62.100 0.002 0.000 1.131 167 T CB -0.102 68.767 68.868 0.001 0.000 0.871 167 T HN 0.612 nan 8.240 nan 0.000 0.479 168 A N 0.540 123.363 122.820 0.005 0.000 2.172 168 A HA 0.183 4.503 4.320 0.000 0.000 0.216 168 A C 2.475 180.063 177.584 0.007 0.000 1.154 168 A CA 1.432 53.473 52.037 0.006 0.000 0.701 168 A CB -0.619 18.385 19.000 0.007 0.000 0.789 168 A HN 0.533 nan 8.150 nan 0.000 0.465 169 S N -1.338 114.366 115.700 0.007 0.000 2.599 169 S HA 0.289 4.759 4.470 0.000 0.000 0.236 169 S C 0.518 175.122 174.600 0.006 0.000 1.077 169 S CA -0.452 57.752 58.200 0.008 0.000 0.906 169 S CB -0.315 62.891 63.200 0.011 0.000 0.804 169 S HN 0.389 nan 8.310 nan 0.000 0.497 170 L N 2.324 123.550 121.223 0.005 0.000 2.601 170 L HA 0.237 4.577 4.340 0.000 0.000 0.277 170 L C 1.555 178.426 176.870 0.001 0.000 1.219 170 L CA 0.939 55.781 54.840 0.003 0.000 0.915 170 L CB 0.165 42.224 42.059 0.000 0.000 1.160 170 L HN 0.561 nan 8.230 nan 0.000 0.494 171 G N 1.587 110.388 108.800 0.001 0.000 2.194 171 G HA2 -0.072 3.888 3.960 0.000 0.000 0.236 171 G HA3 -0.072 3.888 3.960 0.000 0.000 0.236 171 G C 0.699 175.600 174.900 0.001 0.000 0.987 171 G CA -0.133 44.966 45.100 -0.001 0.000 0.635 171 G HN 1.453 nan 8.290 nan 0.000 0.520 172 G N -0.726 108.075 108.800 0.003 0.000 2.539 172 G HA2 0.093 4.053 3.960 0.000 0.000 0.256 172 G HA3 0.093 4.053 3.960 0.000 0.000 0.256 172 G C 0.247 175.148 174.900 0.003 0.000 1.233 172 G CA 0.544 45.646 45.100 0.004 0.000 0.936 172 G HN 1.741 nan 8.290 nan 0.000 0.571 173 S N -0.618 115.084 115.700 0.003 0.000 2.651 173 S HA 0.747 5.217 4.470 0.000 0.000 0.291 173 S C -0.496 174.105 174.600 0.003 0.000 1.141 173 S CA -0.013 58.189 58.200 0.004 0.000 1.027 173 S CB 1.740 64.942 63.200 0.005 0.000 1.043 173 S HN 1.409 nan 8.310 nan 0.000 0.530 174 L N 1.788 123.013 121.223 0.003 0.000 2.464 174 L HA 0.583 4.923 4.340 0.000 0.000 0.266 174 L C -0.968 175.905 176.870 0.005 0.000 0.965 174 L CA 0.098 54.940 54.840 0.003 0.000 0.833 174 L CB 2.072 44.132 42.059 0.001 0.000 1.296 174 L HN 0.616 nan 8.230 nan 0.000 0.405 175 T N 5.196 119.753 114.554 0.005 0.000 2.797 175 T HA 0.782 5.132 4.350 0.000 0.000 0.279 175 T C -0.677 174.026 174.700 0.006 0.000 0.991 175 T CA -0.628 61.476 62.100 0.007 0.000 0.979 175 T CB 1.050 69.922 68.868 0.007 0.000 0.943 175 T HN 0.746 nan 8.240 nan 0.000 0.444 176 R N 0.737 121.242 120.500 0.008 0.000 2.817 176 R HA 0.655 4.995 4.340 0.000 0.000 0.268 176 R C -1.231 175.074 176.300 0.009 0.000 1.027 176 R CA -0.961 55.144 56.100 0.007 0.000 0.928 176 R CB 0.662 30.966 30.300 0.007 0.000 1.228 176 R HN 0.386 nan 8.270 nan 0.000 0.469 177 T N 1.980 116.537 114.554 0.006 0.000 2.832 177 T HA 0.335 4.685 4.350 0.000 0.000 0.296 177 T C -0.154 174.551 174.700 0.008 0.000 0.968 177 T CA -0.069 62.035 62.100 0.006 0.000 1.107 177 T CB 0.950 69.817 68.868 -0.002 0.000 0.916 177 T HN 0.657 nan 8.240 nan 0.000 0.517 178 T N -0.582 113.985 114.554 0.023 0.000 2.906 178 T HA 0.719 5.069 4.350 0.000 0.000 0.295 178 T C -0.691 174.048 174.700 0.064 0.000 1.061 178 T CA -0.940 61.182 62.100 0.036 0.000 1.000 178 T CB 1.978 70.875 68.868 0.048 0.000 1.103 178 T HN 0.406 nan 8.240 nan 0.000 0.486 179 S N 1.294 117.055 115.700 0.101 0.000 2.733 179 S HA 0.633 5.103 4.470 0.000 0.000 0.294 179 S C -0.659 174.138 174.600 0.329 0.000 1.149 179 S CA -0.462 57.862 58.200 0.208 0.000 1.034 179 S CB 1.193 64.529 63.200 0.226 0.000 1.015 179 S HN 1.222 nan 8.310 nan 0.000 0.486 180 T N 4.829 119.537 114.554 0.257 0.000 2.829 180 T HA 0.717 5.067 4.350 0.000 0.000 0.280 180 T C -0.236 174.526 174.700 0.103 0.000 0.999 180 T CA -0.810 61.423 62.100 0.222 0.000 0.983 180 T CB 0.499 69.455 68.868 0.147 0.000 0.968 180 T HN 0.777 nan 8.240 nan 0.000 0.446 181 I N 0.760 121.330 120.570 0.001 0.000 2.797 181 I HA 0.700 4.870 4.170 0.000 0.000 0.307 181 I C -0.869 175.180 176.117 -0.114 0.000 1.033 181 I CA -1.053 60.127 61.300 -0.200 0.000 1.071 181 I CB 2.086 39.715 38.000 -0.618 0.000 1.255 181 I HN 0.414 nan 8.210 nan 0.000 0.445 182 D N 3.318 123.653 120.400 -0.109 0.000 2.175 182 D HA 0.320 4.961 4.640 0.000 0.000 0.248 182 D C 0.858 177.104 176.300 -0.089 0.000 1.047 182 D CA -0.234 53.733 54.000 -0.055 0.000 0.883 182 D CB 2.276 43.057 40.800 -0.031 0.000 1.180 182 D HN 0.778 nan 8.370 nan 0.000 0.438 183 A N 2.056 124.845 122.820 -0.052 0.000 1.978 183 A HA -0.182 4.138 4.320 0.000 0.000 0.220 183 A C 1.991 179.551 177.584 -0.041 0.000 1.170 183 A CA 1.747 53.741 52.037 -0.073 0.000 0.636 183 A CB -0.755 18.234 19.000 -0.017 0.000 0.810 183 A HN 0.660 nan 8.150 nan 0.000 0.448 184 T N 0.483 115.026 114.554 -0.018 0.000 2.760 184 T HA -0.193 4.157 4.350 0.000 0.000 0.269 184 T C 1.019 175.710 174.700 -0.016 0.000 1.047 184 T CA 1.708 63.805 62.100 -0.006 0.000 1.139 184 T CB -0.498 68.367 68.868 -0.005 0.000 0.855 184 T HN 0.534 nan 8.240 nan 0.000 0.471 185 D N 0.861 121.228 120.400 -0.055 0.000 2.355 185 D HA 0.105 4.745 4.640 0.000 0.000 0.218 185 D C 0.652 176.909 176.300 -0.071 0.000 1.004 185 D CA 0.218 54.175 54.000 -0.072 0.000 0.880 185 D CB -0.329 40.402 40.800 -0.115 0.000 0.911 185 D HN 0.384 nan 8.370 nan 0.000 0.528 186 L N 1.851 123.043 121.223 -0.051 0.000 2.437 186 L HA 0.103 4.443 4.340 0.000 0.000 0.243 186 L C 1.350 178.251 176.870 0.052 0.000 1.346 186 L CA -0.081 54.746 54.840 -0.020 0.000 1.233 186 L CB -0.411 41.642 42.059 -0.011 0.000 1.436 186 L HN -0.018 nan 8.230 nan 0.000 0.416 187 T N -3.671 110.879 114.554 -0.008 0.000 3.113 187 T HA -0.024 4.326 4.350 0.000 0.000 0.256 187 T C 1.113 175.714 174.700 -0.165 0.000 1.131 187 T CA 0.345 62.429 62.100 -0.027 0.000 1.074 187 T CB -0.040 68.807 68.868 -0.035 0.000 0.944 187 T HN 0.295 nan 8.240 nan 0.000 0.516 188 K N 1.252 121.560 120.400 -0.152 0.000 3.109 188 K HA 0.235 4.555 4.320 0.000 0.000 0.214 188 K C 0.217 176.701 176.600 -0.195 0.000 1.196 188 K CA -0.513 55.638 56.287 -0.226 0.000 1.115 188 K CB 0.048 32.471 32.500 -0.127 0.000 1.103 188 K HN 0.555 nan 8.250 nan 0.000 0.467 189 Y N -0.365 119.919 120.300 -0.028 0.000 2.639 189 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 189 Y C 0.527 176.418 175.900 -0.015 0.000 1.155 189 Y CA 0.863 58.948 58.100 -0.026 0.000 1.379 189 Y CB -0.629 37.816 38.460 -0.025 0.000 0.967 189 Y HN 0.178 nan 8.280 nan 0.000 0.569 190 D N -2.138 118.180 120.400 -0.137 0.000 2.513 190 D HA 0.109 4.749 4.640 0.000 0.000 0.222 190 D C -0.274 175.995 176.300 -0.051 0.000 1.210 190 D CA -0.222 53.757 54.000 -0.035 0.000 0.825 190 D CB -0.407 40.349 40.800 -0.074 0.000 1.037 190 D HN 0.077 nan 8.370 nan 0.000 0.506 191 T N 1.429 115.945 114.554 -0.062 0.000 2.739 191 T HA 0.577 4.927 4.350 0.000 0.000 0.298 191 T C 0.740 175.435 174.700 -0.008 0.000 0.929 191 T CA -0.419 61.658 62.100 -0.038 0.000 1.014 191 T CB 0.642 69.482 68.868 -0.046 0.000 0.914 191 T HN 0.365 nan 8.240 nan 0.000 0.509 195 A N -0.246 122.578 122.820 0.007 0.000 2.561 195 A HA 0.510 4.830 4.320 0.000 0.000 0.251 195 A C 1.687 179.273 177.584 0.005 0.000 1.062 195 A CA 1.491 53.532 52.037 0.005 0.000 0.761 195 A CB -1.010 17.992 19.000 0.003 0.000 0.986 195 A HN 2.890 nan 8.150 nan 0.000 0.510 196 G N 2.338 111.141 108.800 0.005 0.000 2.195 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 196 G C 0.528 175.433 174.900 0.009 0.000 0.990 196 G CA 0.668 45.770 45.100 0.005 0.000 0.639 196 G HN 0.640 nan 8.290 nan 0.000 0.514 197 D N -0.524 119.883 120.400 0.012 0.000 2.149 197 D HA 0.197 4.837 4.640 0.000 0.000 0.201 197 D C 0.940 177.256 176.300 0.026 0.000 0.972 197 D CA 1.063 55.074 54.000 0.018 0.000 0.835 197 D CB 0.266 41.077 40.800 0.019 0.000 0.966 197 D HN 0.482 nan 8.370 nan 0.000 0.476 198 L N 0.244 121.483 121.223 0.027 0.000 2.409 198 L HA 0.421 4.761 4.340 0.000 0.000 0.272 198 L C -0.731 176.147 176.870 0.013 0.000 0.980 198 L CA -0.377 54.483 54.840 0.033 0.000 0.826 198 L CB 1.927 44.020 42.059 0.056 0.000 1.268 198 L HN -0.083 nan 8.230 nan 0.000 0.407 199 T N 3.062 117.619 114.554 0.005 0.000 2.887 199 T HA 0.729 5.079 4.350 0.000 0.000 0.288 199 T C -0.623 174.060 174.700 -0.028 0.000 1.021 199 T CA -0.728 61.365 62.100 -0.012 0.000 1.000 199 T CB 1.507 70.369 68.868 -0.010 0.000 1.034 199 T HN 0.353 nan 8.240 nan 0.000 0.467 200 I N 3.018 123.560 120.570 -0.047 0.000 2.389 200 I HA 0.390 4.560 4.170 0.000 0.000 0.288 200 I C 0.014 176.095 176.117 -0.060 0.000 0.999 200 I CA -0.591 60.665 61.300 -0.074 0.000 1.129 200 I CB 0.960 38.899 38.000 -0.101 0.000 1.288 200 I HN 0.821 nan 8.210 nan 0.000 0.444 201 N N 5.142 123.808 118.700 -0.056 0.000 2.714 201 N HA -0.215 4.525 4.740 0.000 0.000 0.252 201 N C 1.175 176.665 175.510 -0.034 0.000 1.014 201 N CA 1.317 54.341 53.050 -0.043 0.000 0.735 201 N CB -0.948 37.512 38.487 -0.046 0.000 0.924 201 N HN 1.124 nan 8.380 nan 0.000 0.540 202 G N -3.015 105.767 108.800 -0.029 0.000 2.184 202 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 202 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 202 G C 0.016 174.902 174.900 -0.024 0.000 0.975 202 G CA 0.421 45.508 45.100 -0.022 0.000 0.642 202 G HN 0.558 nan 8.290 nan 0.000 0.536 203 V N 1.332 121.227 119.914 -0.031 0.000 2.328 203 V HA 0.430 4.550 4.120 0.000 0.000 0.278 203 V C 0.368 176.446 176.094 -0.026 0.000 1.021 203 V CA -0.794 61.487 62.300 -0.031 0.000 0.838 203 V CB 1.552 33.351 31.823 -0.041 0.000 0.999 203 V HN 0.347 nan 8.190 nan 0.000 0.447 204 D N 3.709 124.098 120.400 -0.019 0.000 2.520 204 D HA -0.033 4.607 4.640 0.000 0.000 0.243 204 D C 1.059 177.351 176.300 -0.013 0.000 1.160 204 D CA 0.362 54.355 54.000 -0.012 0.000 0.877 204 D CB 1.573 42.367 40.800 -0.009 0.000 1.150 204 D HN 0.473 nan 8.370 nan 0.000 0.494 205 V N 2.072 121.981 119.914 -0.008 0.000 3.623 205 V HA 0.392 4.512 4.120 0.000 0.000 0.271 205 V C 1.110 177.205 176.094 0.002 0.000 1.248 205 V CA 0.677 62.974 62.300 -0.005 0.000 1.156 205 V CB -1.045 30.777 31.823 -0.002 0.000 0.870 205 V HN 0.850 nan 8.190 nan 0.000 0.453 206 G N 1.472 110.273 108.800 0.003 0.000 2.760 206 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 206 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 206 G C -0.220 174.686 174.900 0.010 0.000 1.359 206 G CA -0.238 44.865 45.100 0.005 0.000 0.861 206 G HN 1.083 nan 8.290 nan 0.000 0.541 207 K N -0.382 120.024 120.400 0.010 0.000 2.436 207 K HA 0.496 4.816 4.320 0.000 0.000 0.275 207 K C -0.065 176.546 176.600 0.018 0.000 0.999 207 K CA 0.086 56.381 56.287 0.013 0.000 0.980 207 K CB 0.902 33.409 32.500 0.011 0.000 0.919 207 K HN 0.580 nan 8.250 nan 0.000 0.484 208 I N 2.114 122.697 120.570 0.021 0.000 2.533 208 I HA 0.082 4.252 4.170 0.000 0.000 0.290 208 I C -0.786 175.347 176.117 0.027 0.000 1.056 208 I CA -1.175 60.140 61.300 0.026 0.000 1.057 208 I CB 2.093 40.113 38.000 0.032 0.000 1.240 208 I HN 0.600 nan 8.210 nan 0.000 0.423 209 D N 6.273 126.689 120.400 0.028 0.000 2.450 209 D HA 0.188 4.828 4.640 0.000 0.000 0.247 209 D C 0.669 176.994 176.300 0.040 0.000 1.162 209 D CA 0.559 54.577 54.000 0.030 0.000 0.879 209 D CB 0.952 41.769 40.800 0.030 0.000 1.163 209 D HN 0.796 nan 8.370 nan 0.000 0.472 210 A N 1.723 124.568 122.820 0.041 0.000 1.833 210 A HA 0.043 4.363 4.320 0.000 0.000 0.244 210 A C 0.539 178.169 177.584 0.077 0.000 1.289 210 A CA 0.691 52.758 52.037 0.049 0.000 0.735 210 A CB -1.255 17.765 19.000 0.034 0.000 1.194 210 A HN 0.713 nan 8.150 nan 0.000 0.272 211 A N 1.767 124.663 122.820 0.126 0.000 2.256 211 A HA 0.863 5.183 4.320 0.000 0.000 0.318 211 A C 1.373 179.098 177.584 0.236 0.000 1.103 211 A CA 0.470 52.597 52.037 0.151 0.000 0.860 211 A CB 0.741 19.824 19.000 0.137 0.000 1.182 211 A HN 2.106 nan 8.150 nan 0.000 0.501 212 S N -1.279 114.468 115.700 0.078 0.000 2.524 212 S HA 0.214 4.684 4.470 0.000 0.000 0.222 212 S C 0.556 174.928 174.600 -0.381 0.000 1.040 212 S CA 0.974 59.184 58.200 0.018 0.000 0.915 212 S CB -0.262 62.945 63.200 0.012 0.000 0.831 212 S HN 1.486 nan 8.310 nan 0.000 0.492 213 T N -2.147 112.051 114.554 -0.594 0.000 2.896 213 T HA 0.817 5.167 4.350 0.000 0.000 0.297 213 T C 1.136 175.345 174.700 -0.819 0.000 1.108 213 T CA -0.283 61.274 62.100 -0.905 0.000 1.004 213 T CB 1.294 69.936 68.868 -0.377 0.000 1.159 213 T HN 0.186 nan 8.240 nan 0.000 0.499 214 A N 0.849 123.262 122.820 -0.678 0.000 1.917 214 A HA -0.158 4.162 4.320 0.000 0.000 0.219 214 A C 2.245 179.762 177.584 -0.111 0.000 1.182 214 A CA 2.054 54.002 52.037 -0.147 0.000 0.633 214 A CB -1.202 17.798 19.000 -0.000 0.000 0.819 214 A HN 0.814 nan 8.150 nan 0.000 0.448 215 Q N -0.582 119.158 119.800 -0.101 0.000 2.096 215 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 215 Q C 2.037 178.035 176.000 -0.004 0.000 0.982 215 Q CA 1.989 57.798 55.803 0.010 0.000 0.850 215 Q CB -0.331 28.441 28.738 0.057 0.000 0.901 215 Q HN 0.866 nan 8.270 nan 0.000 0.422 216 E N -0.181 119.988 120.200 -0.052 0.000 2.077 216 E HA -0.255 4.095 4.350 0.000 0.000 0.193 216 E C 1.956 178.543 176.600 -0.022 0.000 0.989 216 E CA 1.000 57.388 56.400 -0.021 0.000 0.800 216 E CB 0.019 29.694 29.700 -0.041 0.000 0.746 216 E HN 0.063 nan 8.360 nan 0.000 0.452 217 R N 0.933 121.417 120.500 -0.028 0.000 2.091 217 R HA -0.097 4.243 4.340 0.000 0.000 0.238 217 R C 2.010 178.265 176.300 -0.075 0.000 1.136 217 R CA 1.846 57.944 56.100 -0.004 0.000 0.959 217 R CB -0.955 29.383 30.300 0.063 0.000 0.856 217 R HN 0.226 nan 8.270 nan 0.000 0.437 218 A N 0.284 122.993 122.820 -0.184 0.000 1.908 218 A HA -0.084 4.236 4.320 0.000 0.000 0.218 218 A C 2.412 179.724 177.584 -0.452 0.000 1.181 218 A CA 2.025 53.812 52.037 -0.417 0.000 0.627 218 A CB -1.148 17.407 19.000 -0.741 0.000 0.818 218 A HN 0.515 nan 8.150 nan 0.000 0.445 219 A N -0.922 121.746 122.820 -0.254 0.000 1.930 219 A HA -0.180 4.140 4.320 0.000 0.000 0.217 219 A C 2.111 179.716 177.584 0.035 0.000 1.175 219 A CA 1.581 53.638 52.037 0.032 0.000 0.627 219 A CB -0.535 18.587 19.000 0.203 0.000 0.815 219 A HN 0.658 nan 8.150 nan 0.000 0.443 220 Q N -0.478 119.330 119.800 0.014 0.000 2.124 220 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 220 Q C 2.040 178.061 176.000 0.035 0.000 0.977 220 Q CA 1.306 57.127 55.803 0.029 0.000 0.850 220 Q CB -0.295 28.460 28.738 0.028 0.000 0.901 220 Q HN 0.672 nan 8.270 nan 0.000 0.429 221 L N -0.188 121.053 121.223 0.031 0.000 2.056 221 L HA -0.168 4.172 4.340 0.000 0.000 0.207 221 L C 2.416 179.332 176.870 0.077 0.000 1.078 221 L CA 1.195 56.080 54.840 0.075 0.000 0.749 221 L CB -0.577 41.556 42.059 0.124 0.000 0.901 221 L HN 0.235 nan 8.230 nan 0.000 0.433 222 T N -0.798 113.792 114.554 0.060 0.000 2.684 222 T HA -0.206 4.144 4.350 0.000 0.000 0.267 222 T C 1.768 176.509 174.700 0.068 0.000 1.036 222 T CA 1.374 63.522 62.100 0.081 0.000 1.148 222 T CB -0.133 68.806 68.868 0.120 0.000 0.863 222 T HN 0.353 nan 8.240 nan 0.000 0.436 223 E N 0.746 120.984 120.200 0.063 0.000 2.047 223 E HA -0.059 4.291 4.350 0.000 0.000 0.191 223 E C 2.676 179.298 176.600 0.037 0.000 0.987 223 E CA 1.006 57.438 56.400 0.053 0.000 0.799 223 E CB -0.255 29.476 29.700 0.052 0.000 0.752 223 E HN 0.463 nan 8.360 nan 0.000 0.449 224 A N 1.588 124.428 122.820 0.033 0.000 1.873 224 A HA -0.212 4.108 4.320 0.000 0.000 0.218 224 A C 2.219 179.809 177.584 0.010 0.000 1.193 224 A CA 1.361 53.411 52.037 0.022 0.000 0.629 224 A CB -0.780 18.236 19.000 0.027 0.000 0.826 224 A HN 0.163 nan 8.150 nan 0.000 0.447 225 I N -0.158 120.417 120.570 0.009 0.000 2.226 225 I HA -0.256 3.914 4.170 0.000 0.000 0.245 225 I C 1.953 178.062 176.117 -0.014 0.000 1.100 225 I CA 1.323 62.611 61.300 -0.020 0.000 1.374 225 I CB -0.352 37.618 38.000 -0.049 0.000 1.057 225 I HN 0.309 nan 8.210 nan 0.000 0.413 226 N N 0.661 119.368 118.700 0.012 0.000 2.331 226 N HA -0.089 4.651 4.740 0.000 0.000 0.180 226 N C 1.762 177.283 175.510 0.019 0.000 1.019 226 N CA 0.733 53.800 53.050 0.027 0.000 0.881 226 N CB -0.251 38.267 38.487 0.051 0.000 0.972 226 N HN 0.263 nan 8.380 nan 0.000 0.435 227 R N 0.246 120.751 120.500 0.009 0.000 2.117 227 R HA -0.100 4.240 4.340 0.000 0.000 0.243 227 R C 1.558 177.836 176.300 -0.036 0.000 1.143 227 R CA 1.538 57.634 56.100 -0.007 0.000 0.968 227 R CB -0.165 30.133 30.300 -0.004 0.000 0.863 227 R HN 0.257 nan 8.270 nan 0.000 0.444 228 V N -3.113 116.776 119.914 -0.043 0.000 3.578 228 V HA 0.122 4.242 4.120 0.000 0.000 0.290 228 V C 1.837 177.877 176.094 -0.090 0.000 1.376 228 V CA 0.667 62.925 62.300 -0.070 0.000 1.083 228 V CB 0.736 32.524 31.823 -0.058 0.000 0.911 228 V HN 0.135 nan 8.190 nan 0.000 0.433 229 S N 3.163 118.828 115.700 -0.059 0.000 2.390 229 S HA -0.338 4.132 4.470 0.000 0.000 0.234 229 S C 2.259 176.787 174.600 -0.120 0.000 1.063 229 S CA 3.120 61.302 58.200 -0.030 0.000 1.108 229 S CB -0.760 62.482 63.200 0.070 0.000 0.975 229 S HN 1.162 nan 8.310 nan 0.000 0.442 230 S N 0.154 115.621 115.700 -0.388 0.000 2.474 230 S HA -0.036 4.434 4.470 0.000 0.000 0.235 230 S C 1.753 176.066 174.600 -0.479 0.000 0.997 230 S CA 0.811 58.422 58.200 -0.981 0.000 0.949 230 S CB -0.347 61.836 63.200 -1.695 0.000 0.766 230 S HN 0.636 nan 8.310 nan 0.000 0.517 231 Q N 1.219 120.859 119.800 -0.266 0.000 2.259 231 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 231 Q C 2.359 178.299 176.000 -0.100 0.000 0.938 231 Q CA 1.693 57.401 55.803 -0.158 0.000 0.872 231 Q CB -0.843 27.823 28.738 -0.121 0.000 0.971 231 Q HN 0.875 nan 8.270 nan 0.000 0.494 232 T N -1.410 113.092 114.554 -0.087 0.000 3.067 232 T HA 0.020 4.370 4.350 0.000 0.000 0.257 232 T C 0.597 175.275 174.700 -0.037 0.000 1.105 232 T CA 0.375 62.440 62.100 -0.059 0.000 1.104 232 T CB -0.022 68.808 68.868 -0.063 0.000 0.925 232 T HN 0.211 nan 8.240 nan 0.000 0.498 233 N N 0.302 118.992 118.700 -0.017 0.000 2.741 233 N HA -0.123 4.617 4.740 0.000 0.000 0.251 233 N C -0.736 174.785 175.510 0.018 0.000 1.112 233 N CA 0.711 53.781 53.050 0.034 0.000 0.750 233 N CB -2.002 36.502 38.487 0.028 0.000 1.119 233 N HN 0.468 nan 8.380 nan 0.000 0.561 234 V N -0.177 119.733 119.914 -0.008 0.000 2.487 234 V HA 0.832 4.952 4.120 0.000 0.000 0.298 234 V C 0.831 176.913 176.094 -0.020 0.000 1.028 234 V CA -0.445 61.831 62.300 -0.039 0.000 0.860 234 V CB 2.028 33.793 31.823 -0.096 0.000 0.991 234 V HN 0.282 nan 8.190 nan 0.000 0.427 235 G N 2.618 111.413 108.800 -0.008 0.000 2.524 235 G HA2 0.786 4.746 3.960 0.000 0.000 0.310 235 G HA3 0.786 4.746 3.960 0.000 0.000 0.310 235 G C -0.803 174.095 174.900 -0.004 0.000 1.279 235 G CA -0.379 44.732 45.100 0.017 0.000 0.974 235 G HN 1.059 nan 8.290 nan 0.000 0.484 236 A N 0.451 123.280 122.820 0.015 0.000 2.320 236 A HA 0.862 5.182 4.320 0.000 0.000 0.334 236 A C -0.105 177.530 177.584 0.085 0.000 1.147 236 A CA -0.684 51.377 52.037 0.040 0.000 0.820 236 A CB 1.895 20.921 19.000 0.043 0.000 1.218 236 A HN 1.101 nan 8.150 nan 0.000 0.482 237 S N 0.261 116.034 115.700 0.122 0.000 2.736 237 S HA 0.490 4.960 4.470 0.000 0.000 0.285 237 S C -1.653 173.082 174.600 0.224 0.000 1.163 237 S CA -0.314 57.969 58.200 0.138 0.000 1.025 237 S CB 0.524 63.782 63.200 0.097 0.000 1.030 237 S HN 0.658 nan 8.310 nan 0.000 0.486 238 Y N 3.912 124.248 120.300 0.060 0.000 2.356 238 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 238 Y C -0.481 175.442 175.900 0.038 0.000 0.958 238 Y CA -0.882 57.253 58.100 0.058 0.000 1.196 238 Y CB 0.695 39.190 38.460 0.058 0.000 1.137 238 Y HN 0.530 nan 8.280 nan 0.000 0.485 239 D N 6.121 126.573 120.400 0.087 0.000 2.411 239 D HA 0.117 4.757 4.640 0.000 0.000 0.225 239 D C 0.259 176.424 176.300 -0.224 0.000 1.156 239 D CA -0.113 53.844 54.000 -0.073 0.000 0.874 239 D CB 1.258 42.074 40.800 0.027 0.000 1.034 239 D HN 0.667 nan 8.370 nan 0.000 0.502 240 K N 1.504 121.657 120.400 -0.410 0.000 2.515 240 K HA -0.032 4.288 4.320 0.000 0.000 0.196 240 K C 1.415 177.929 176.600 -0.143 0.000 1.038 240 K CA 0.667 56.733 56.287 -0.368 0.000 0.967 240 K CB 0.384 32.658 32.500 -0.376 0.000 0.780 240 K HN 0.338 nan 8.250 nan 0.000 0.483 241 T N 0.020 114.519 114.554 -0.092 0.000 2.894 241 T HA -0.076 4.274 4.350 0.000 0.000 0.258 241 T C 1.931 176.623 174.700 -0.013 0.000 1.043 241 T CA 1.600 63.675 62.100 -0.043 0.000 1.141 241 T CB 0.038 68.886 68.868 -0.033 0.000 0.873 241 T HN 0.410 nan 8.240 nan 0.000 0.449 242 T N -1.080 113.476 114.554 0.003 0.000 3.065 242 T HA 0.373 4.723 4.350 0.000 0.000 0.252 242 T C 1.685 176.418 174.700 0.055 0.000 1.099 242 T CA 0.598 62.715 62.100 0.028 0.000 1.063 242 T CB -0.087 68.804 68.868 0.038 0.000 0.948 242 T HN 0.478 nan 8.240 nan 0.000 0.506 243 G N 1.281 110.129 108.800 0.080 0.000 2.221 243 G HA2 -0.231 3.729 3.960 0.000 0.000 0.265 243 G HA3 -0.231 3.729 3.960 0.000 0.000 0.265 243 G C -0.355 174.680 174.900 0.224 0.000 1.041 243 G CA 0.033 45.238 45.100 0.175 0.000 0.807 243 G HN 0.673 nan 8.290 nan 0.000 0.502 244 Q N -1.206 118.738 119.800 0.240 0.000 2.365 244 Q HA 0.635 4.975 4.340 0.000 0.000 0.269 244 Q C -0.456 175.713 176.000 0.282 0.000 1.061 244 Q CA -0.937 54.978 55.803 0.186 0.000 0.816 244 Q CB 3.026 31.835 28.738 0.117 0.000 1.325 244 Q HN 0.164 nan 8.270 nan 0.000 0.446 245 V N 2.087 122.108 119.914 0.177 0.000 2.370 245 V HA 0.405 4.525 4.120 0.000 0.000 0.283 245 V C -0.402 175.861 176.094 0.282 0.000 1.023 245 V CA -0.451 61.983 62.300 0.223 0.000 0.857 245 V CB 1.658 33.569 31.823 0.147 0.000 0.985 245 V HN 0.770 nan 8.190 nan 0.000 0.443 246 T N 6.592 121.291 114.554 0.242 0.000 2.779 246 T HA 0.584 4.934 4.350 0.000 0.000 0.280 246 T C -0.230 174.556 174.700 0.143 0.000 0.987 246 T CA -0.359 61.867 62.100 0.210 0.000 0.966 246 T CB 0.950 69.901 68.868 0.138 0.000 0.933 246 T HN 0.333 nan 8.240 nan 0.000 0.442 247 L N 2.690 123.966 121.223 0.089 0.000 2.350 247 L HA 0.631 4.971 4.340 0.000 0.000 0.275 247 L C 0.702 177.555 176.870 -0.029 0.000 1.099 247 L CA -0.502 54.292 54.840 -0.077 0.000 0.808 247 L CB 1.345 43.211 42.059 -0.320 0.000 1.149 247 L HN 0.561 nan 8.230 nan 0.000 0.442 248 T N 1.268 115.804 114.554 -0.031 0.000 2.903 248 T HA 0.624 4.974 4.350 0.000 0.000 0.299 248 T C -1.028 173.659 174.700 -0.021 0.000 1.093 248 T CA -0.295 61.799 62.100 -0.012 0.000 1.002 248 T CB 1.856 70.729 68.868 0.009 0.000 1.127 248 T HN 0.673 nan 8.240 nan 0.000 0.488 249 S N 0.962 116.654 115.700 -0.014 0.000 2.587 249 S HA 0.331 4.801 4.470 0.000 0.000 0.269 249 S C 0.205 174.803 174.600 -0.003 0.000 1.154 249 S CA -0.292 57.901 58.200 -0.012 0.000 0.824 249 S CB 0.880 64.061 63.200 -0.031 0.000 1.118 249 S HN 0.927 nan 8.310 nan 0.000 0.462 250 N N 1.125 119.826 118.700 0.002 0.000 2.398 250 N HA 0.453 5.193 4.740 0.000 0.000 0.188 250 N C 0.150 175.660 175.510 -0.000 0.000 1.122 250 N CA 0.029 53.081 53.050 0.003 0.000 0.866 250 N CB 0.390 38.882 38.487 0.008 0.000 0.970 250 N HN 0.615 nan 8.380 nan 0.000 0.462 251 A N 0.165 122.982 122.820 -0.006 0.000 2.588 251 A HA 0.734 5.054 4.320 0.000 0.000 0.290 251 A C -0.908 176.667 177.584 -0.014 0.000 1.136 251 A CA -0.690 51.343 52.037 -0.007 0.000 0.681 251 A CB 0.577 19.573 19.000 -0.007 0.000 1.282 251 A HN 0.253 nan 8.150 nan 0.000 0.421 252 A N -0.039 122.774 122.820 -0.011 0.000 2.587 252 A HA 0.427 4.747 4.320 0.000 0.000 0.233 252 A C -0.051 177.515 177.584 -0.031 0.000 1.049 252 A CA 0.496 52.524 52.037 -0.015 0.000 0.754 252 A CB -0.625 18.371 19.000 -0.007 0.000 0.977 252 A HN 0.727 nan 8.150 nan 0.000 0.509 253 I N 1.757 122.299 120.570 -0.047 0.000 2.315 253 I HA 0.374 4.544 4.170 0.000 0.000 0.291 253 I C 0.782 176.861 176.117 -0.064 0.000 1.006 253 I CA 0.064 61.315 61.300 -0.081 0.000 1.265 253 I CB 1.443 39.353 38.000 -0.150 0.000 1.387 253 I HN 0.671 nan 8.210 nan 0.000 0.475 254 A N 7.396 130.183 122.820 -0.056 0.000 2.316 254 A HA 0.554 4.874 4.320 0.000 0.000 0.311 254 A C -0.248 177.311 177.584 -0.042 0.000 1.339 254 A CA -0.381 51.634 52.037 -0.036 0.000 0.960 254 A CB 0.041 19.025 19.000 -0.026 0.000 1.152 254 A HN 0.488 nan 8.150 nan 0.000 0.547 255 V N 2.346 122.245 119.914 -0.026 0.000 2.407 255 V HA 0.722 4.842 4.120 0.000 0.000 0.278 255 V C 0.626 176.728 176.094 0.014 0.000 1.037 255 V CA 0.518 62.813 62.300 -0.009 0.000 0.900 255 V CB 0.669 32.510 31.823 0.030 0.000 0.983 255 V HN 1.192 nan 8.190 nan 0.000 0.459 256 A N 3.387 126.214 122.820 0.012 0.000 2.583 256 A HA 1.081 5.401 4.320 0.000 0.000 0.299 256 A C 0.059 177.655 177.584 0.020 0.000 1.258 256 A CA -0.206 51.842 52.037 0.017 0.000 0.682 256 A CB 1.349 20.354 19.000 0.007 0.000 1.332 256 A HN 2.116 nan 8.150 nan 0.000 0.485 257 G N -3.246 105.563 108.800 0.016 0.000 2.343 257 G HA2 0.514 4.474 3.960 0.000 0.000 0.562 257 G HA3 0.514 4.474 3.960 0.000 0.000 0.562 257 G C 0.517 175.426 174.900 0.015 0.000 1.269 257 G CA 0.494 45.603 45.100 0.015 0.000 1.011 257 G HN 2.037 nan 8.290 nan 0.000 0.498 258 A N -0.821 122.007 122.820 0.014 0.000 2.081 258 A HA 0.624 4.944 4.320 0.000 0.000 0.214 258 A C 2.577 180.168 177.584 0.012 0.000 1.158 258 A CA 2.192 54.236 52.037 0.011 0.000 0.724 258 A CB -0.542 18.462 19.000 0.008 0.000 0.826 258 A HN 2.236 nan 8.150 nan 0.000 0.463 259 A N -0.010 122.820 122.820 0.017 0.000 1.898 259 A HA 0.025 4.345 4.320 0.000 0.000 0.214 259 A C 1.210 178.804 177.584 0.017 0.000 1.183 259 A CA 1.058 53.104 52.037 0.016 0.000 0.622 259 A CB -0.487 18.527 19.000 0.023 0.000 0.824 259 A HN 0.608 nan 8.150 nan 0.000 0.444 260 N N 0.298 119.014 118.700 0.025 0.000 2.698 260 N HA -0.181 4.559 4.740 0.000 0.000 0.258 260 N C -1.178 174.343 175.510 0.019 0.000 0.978 260 N CA 1.204 54.270 53.050 0.027 0.000 0.777 260 N CB -1.103 37.396 38.487 0.019 0.000 0.907 260 N HN 0.501 nan 8.380 nan 0.000 0.543 261 D N -1.473 118.939 120.400 0.020 0.000 2.470 261 D HA 0.494 5.134 4.640 0.000 0.000 0.233 261 D C 0.589 176.887 176.300 -0.003 0.000 1.372 261 D CA 0.153 54.154 54.000 0.002 0.000 0.994 261 D CB 0.734 41.529 40.800 -0.008 0.000 1.377 261 D HN 0.171 nan 8.370 nan 0.000 0.586 262 A N 2.479 125.286 122.820 -0.022 0.000 2.178 262 A HA -0.062 4.258 4.320 0.000 0.000 0.218 262 A C 1.824 179.345 177.584 -0.105 0.000 1.157 262 A CA 1.368 53.359 52.037 -0.076 0.000 0.689 262 A CB -0.093 18.838 19.000 -0.115 0.000 0.787 262 A HN 0.532 nan 8.150 nan 0.000 0.465 263 T N -1.663 112.849 114.554 -0.069 0.000 3.014 263 T HA 0.019 4.369 4.350 0.000 0.000 0.263 263 T C 1.760 176.427 174.700 -0.055 0.000 1.078 263 T CA 1.294 63.353 62.100 -0.068 0.000 1.135 263 T CB 0.049 68.883 68.868 -0.057 0.000 0.895 263 T HN 0.222 nan 8.240 nan 0.000 0.480 264 V N 0.652 120.543 119.914 -0.039 0.000 2.436 264 V HA 0.426 4.546 4.120 0.000 0.000 0.240 264 V C 2.052 178.146 176.094 0.000 0.000 1.040 264 V CA 1.335 63.623 62.300 -0.020 0.000 1.052 264 V CB -0.127 31.687 31.823 -0.015 0.000 0.707 264 V HN 0.369 nan 8.190 nan 0.000 0.469 265 A N -1.452 121.378 122.820 0.015 0.000 2.387 265 A HA 0.537 4.857 4.320 0.000 0.000 0.234 265 A C 1.860 179.513 177.584 0.114 0.000 1.253 265 A CA 1.087 53.168 52.037 0.073 0.000 0.894 265 A CB -0.218 18.840 19.000 0.098 0.000 0.963 265 A HN 1.448 nan 8.150 nan 0.000 0.508 266 G N -1.281 107.472 108.800 -0.079 0.000 2.550 266 G HA2 -0.273 3.687 3.960 0.000 0.000 0.233 266 G HA3 -0.273 3.687 3.960 0.000 0.000 0.233 266 G C 0.061 174.582 174.900 -0.631 0.000 1.170 266 G CA 0.506 45.332 45.100 -0.456 0.000 0.693 266 G HN 0.538 nan 8.290 nan 0.000 0.512 267 W N 1.150 122.444 121.300 -0.011 0.000 2.883 267 W HA 0.752 5.412 4.660 0.000 0.000 0.335 267 W C 0.307 176.822 176.519 -0.006 0.000 1.083 267 W CA -0.745 56.596 57.345 -0.007 0.000 1.233 267 W CB 1.846 31.302 29.460 -0.006 0.000 1.412 267 W HN 0.539 nan 8.180 nan 0.000 0.490 268 A N 2.529 125.450 122.820 0.167 0.000 2.257 268 A HA 0.371 4.691 4.320 0.000 0.000 0.289 268 A C 0.231 177.882 177.584 0.112 0.000 1.095 268 A CA -0.572 51.528 52.037 0.105 0.000 0.836 268 A CB 0.278 19.310 19.000 0.054 0.000 1.111 268 A HN 0.708 nan 8.150 nan 0.000 0.497 269 N N 0.906 119.649 118.700 0.071 0.000 2.412 269 N HA 0.159 4.899 4.740 0.000 0.000 0.258 269 N C -0.563 174.979 175.510 0.052 0.000 1.236 269 N CA 0.594 53.677 53.050 0.055 0.000 0.882 269 N CB 0.163 38.671 38.487 0.035 0.000 1.066 269 N HN 0.698 nan 8.380 nan 0.000 0.465 270 N N 0.285 119.012 118.700 0.046 0.000 4.430 270 N HA 0.112 4.852 4.740 0.000 0.000 0.181 270 N C -0.464 175.062 175.510 0.025 0.000 1.061 270 N CA -0.353 52.722 53.050 0.041 0.000 1.089 270 N CB 0.519 39.045 38.487 0.065 0.000 1.586 270 N HN 0.482 nan 8.380 nan 0.000 0.881 271 A N 1.772 124.602 122.820 0.016 0.000 2.119 271 A HA 0.078 4.398 4.320 0.000 0.000 0.217 271 A C 0.731 178.317 177.584 0.003 0.000 1.153 271 A CA 1.208 53.248 52.037 0.006 0.000 0.692 271 A CB -0.052 18.951 19.000 0.004 0.000 0.799 271 A HN 0.583 nan 8.150 nan 0.000 0.458 272 T N 0.823 115.384 114.554 0.012 0.000 3.438 272 T HA 0.277 4.627 4.350 0.000 0.000 0.244 272 T C -0.290 174.423 174.700 0.022 0.000 1.269 272 T CA -0.286 61.821 62.100 0.012 0.000 1.371 272 T CB 0.178 69.054 68.868 0.014 0.000 1.002 272 T HN 0.135 nan 8.240 nan 0.000 0.637 273 T N 2.556 117.120 114.554 0.017 0.000 2.832 273 T HA 0.594 4.944 4.350 0.000 0.000 0.296 273 T C 0.767 175.479 174.700 0.021 0.000 0.968 273 T CA 0.184 62.307 62.100 0.037 0.000 1.107 273 T CB 0.723 69.599 68.868 0.014 0.000 0.916 273 T HN 0.908 nan 8.240 nan 0.000 0.517 274 G N 2.212 111.045 108.800 0.056 0.000 2.539 274 G HA2 0.108 4.068 3.960 0.000 0.000 0.686 274 G HA3 0.108 4.068 3.960 0.000 0.000 0.686 274 G C -0.663 174.261 174.900 0.041 0.000 1.258 274 G CA -1.101 44.028 45.100 0.048 0.000 0.846 274 G HN 0.771 nan 8.290 nan 0.000 0.647 275 T N 0.767 115.347 114.554 0.042 0.000 2.841 275 T HA 0.753 5.103 4.350 0.000 0.000 0.283 275 T C 0.656 175.372 174.700 0.027 0.000 1.000 275 T CA 0.505 62.625 62.100 0.034 0.000 0.977 275 T CB 1.665 70.556 68.868 0.040 0.000 0.979 275 T HN 1.872 nan 8.240 nan 0.000 0.446 276 A N 2.966 125.798 122.820 0.020 0.000 2.491 276 A HA 0.538 4.858 4.320 0.000 0.000 0.261 276 A C 0.742 178.336 177.584 0.018 0.000 1.101 276 A CA -0.210 51.837 52.037 0.016 0.000 0.772 276 A CB -0.337 18.670 19.000 0.013 0.000 1.043 276 A HN 0.831 nan 8.150 nan 0.000 0.501 277 T N 0.339 114.904 114.554 0.018 0.000 2.861 277 T HA 0.680 5.030 4.350 0.000 0.000 0.287 277 T C -0.386 174.323 174.700 0.015 0.000 1.003 277 T CA -0.473 61.638 62.100 0.019 0.000 0.977 277 T CB 1.447 70.329 68.868 0.024 0.000 0.996 277 T HN 0.446 nan 8.240 nan 0.000 0.448 278 T N 3.659 118.221 114.554 0.014 0.000 2.797 278 T HA 0.716 5.066 4.350 0.000 0.000 0.279 278 T C 0.032 174.739 174.700 0.011 0.000 0.991 278 T CA -0.668 61.439 62.100 0.011 0.000 0.979 278 T CB 1.411 70.285 68.868 0.010 0.000 0.943 278 T HN 1.014 nan 8.240 nan 0.000 0.444 279 T N -0.050 114.509 114.554 0.010 0.000 2.916 279 T HA 0.782 5.132 4.350 0.000 0.000 0.292 279 T C -0.538 174.166 174.700 0.007 0.000 1.064 279 T CA -0.870 61.236 62.100 0.009 0.000 1.011 279 T CB 1.810 70.683 68.868 0.010 0.000 1.152 279 T HN 0.395 nan 8.240 nan 0.000 0.510 280 T N 0.563 115.121 114.554 0.007 0.000 2.876 280 T HA 0.783 5.133 4.350 0.000 0.000 0.289 280 T C 0.383 175.086 174.700 0.005 0.000 1.014 280 T CA 0.252 62.355 62.100 0.006 0.000 0.986 280 T CB 1.013 69.885 68.868 0.007 0.000 1.021 280 T HN 1.570 nan 8.240 nan 0.000 0.458 281 G N 1.335 110.137 108.800 0.004 0.000 2.757 281 G HA2 -0.138 3.822 3.960 0.000 0.000 0.638 281 G HA3 -0.138 3.822 3.960 0.000 0.000 0.638 281 G C 0.412 175.313 174.900 0.001 0.000 1.344 281 G CA -0.178 44.924 45.100 0.003 0.000 0.855 281 G HN 1.146 nan 8.290 nan 0.000 0.537 282 I N -1.669 118.900 120.570 -0.001 0.000 3.968 282 I HA 0.214 4.384 4.170 0.000 0.000 0.328 282 I C 1.935 178.051 176.117 -0.002 0.000 1.290 282 I CA 0.803 62.101 61.300 -0.004 0.000 1.163 282 I CB -0.049 37.947 38.000 -0.006 0.000 1.024 282 I HN 0.537 nan 8.210 nan 0.000 0.413 283 N N 2.245 120.946 118.700 0.000 0.000 2.396 283 N HA -0.171 4.569 4.740 0.000 0.000 0.180 283 N C 1.567 177.079 175.510 0.004 0.000 1.028 283 N CA 1.598 54.648 53.050 0.001 0.000 0.893 283 N CB -0.379 38.110 38.487 0.002 0.000 0.967 283 N HN 0.555 nan 8.380 nan 0.000 0.440 284 S N -0.719 114.984 115.700 0.006 0.000 2.575 284 S HA 0.212 4.682 4.470 0.000 0.000 0.215 284 S C 0.545 175.150 174.600 0.009 0.000 0.966 284 S CA -0.593 57.612 58.200 0.009 0.000 0.911 284 S CB -0.092 63.115 63.200 0.013 0.000 0.780 284 S HN 0.018 nan 8.310 nan 0.000 0.514 285 L N 3.214 124.439 121.223 0.003 0.000 2.375 285 L HA 0.600 4.940 4.340 0.000 0.000 0.271 285 L C 0.745 177.614 176.870 -0.002 0.000 1.107 285 L CA 0.345 55.185 54.840 -0.001 0.000 0.806 285 L CB 1.222 43.276 42.059 -0.008 0.000 1.146 285 L HN 0.488 nan 8.230 nan 0.000 0.447 286 T N -1.512 113.040 114.554 -0.002 0.000 2.864 286 T HA 0.609 4.959 4.350 0.000 0.000 0.289 286 T C 0.143 174.836 174.700 -0.011 0.000 1.082 286 T CA -0.104 61.995 62.100 -0.002 0.000 1.009 286 T CB 1.500 70.374 68.868 0.010 0.000 1.234 286 T HN 0.393 nan 8.240 nan 0.000 0.526 287 V N -1.045 118.864 119.914 -0.009 0.000 3.085 287 V HA 0.381 4.501 4.120 0.000 0.000 0.345 287 V C 1.532 177.628 176.094 0.003 0.000 1.397 287 V CA 0.142 62.432 62.300 -0.017 0.000 1.165 287 V CB -0.582 31.226 31.823 -0.024 0.000 1.153 287 V HN 0.782 nan 8.190 nan 0.000 0.495 288 S N 1.891 117.602 115.700 0.017 0.000 2.442 288 S HA -0.006 4.464 4.470 0.000 0.000 0.236 288 S C 1.081 175.712 174.600 0.051 0.000 1.007 288 S CA 1.297 59.520 58.200 0.038 0.000 0.965 288 S CB -0.193 63.037 63.200 0.050 0.000 0.773 288 S HN 1.064 nan 8.310 nan 0.000 0.504 289 S N -1.002 114.727 115.700 0.049 0.000 2.651 289 S HA 0.561 5.031 4.470 0.000 0.000 0.279 289 S C 0.288 174.947 174.600 0.097 0.000 1.148 289 S CA -0.841 57.409 58.200 0.084 0.000 0.837 289 S CB 0.469 63.720 63.200 0.085 0.000 1.138 289 S HN 0.056 nan 8.310 nan 0.000 0.478 290 F N 1.925 121.875 119.950 -0.000 0.000 2.087 290 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 290 F C 2.466 178.263 175.800 -0.006 0.000 1.100 290 F CA 2.730 60.728 58.000 -0.003 0.000 1.226 290 F CB -0.865 38.132 39.000 -0.006 0.000 0.983 290 F HN 0.734 nan 8.300 nan 0.000 0.479 291 T N 0.093 114.789 114.554 0.236 0.000 2.708 291 T HA -0.215 4.135 4.350 0.000 0.000 0.266 291 T C 1.549 176.241 174.700 -0.014 0.000 1.037 291 T CA 1.825 63.993 62.100 0.114 0.000 1.146 291 T CB -0.593 68.344 68.868 0.116 0.000 0.865 291 T HN 0.309 nan 8.240 nan 0.000 0.435 292 N N 1.211 119.908 118.700 -0.004 0.000 2.104 292 N HA -0.045 4.695 4.740 0.000 0.000 0.190 292 N C 2.027 177.498 175.510 -0.064 0.000 1.024 292 N CA 1.288 54.325 53.050 -0.021 0.000 0.853 292 N CB -0.280 38.208 38.487 0.002 0.000 1.008 292 N HN 0.410 nan 8.380 nan 0.000 0.424 293 A N 0.419 123.170 122.820 -0.114 0.000 1.929 293 A HA -0.112 4.208 4.320 0.000 0.000 0.216 293 A C 1.996 179.463 177.584 -0.195 0.000 1.176 293 A CA 0.976 52.923 52.037 -0.151 0.000 0.628 293 A CB -0.251 18.637 19.000 -0.188 0.000 0.816 293 A HN 0.181 nan 8.150 nan 0.000 0.444 294 Q N -0.161 119.473 119.800 -0.277 0.000 2.170 294 Q HA -0.193 4.147 4.340 0.000 0.000 0.203 294 Q C 2.060 177.989 176.000 -0.118 0.000 0.976 294 Q CA 1.606 57.265 55.803 -0.240 0.000 0.858 294 Q CB -0.320 28.255 28.738 -0.272 0.000 0.907 294 Q HN 0.826 nan 8.270 nan 0.000 0.433 295 Q N -0.545 119.204 119.800 -0.085 0.000 2.083 295 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 295 Q C 2.067 178.039 176.000 -0.046 0.000 0.969 295 Q CA 1.435 57.209 55.803 -0.048 0.000 0.838 295 Q CB 0.005 28.726 28.738 -0.029 0.000 0.900 295 Q HN 0.303 nan 8.270 nan 0.000 0.436 296 T N 1.499 116.020 114.554 -0.055 0.000 2.684 296 T HA -0.137 4.213 4.350 0.000 0.000 0.267 296 T C 1.883 176.555 174.700 -0.048 0.000 1.036 296 T CA 1.092 63.164 62.100 -0.046 0.000 1.148 296 T CB -0.215 68.624 68.868 -0.047 0.000 0.863 296 T HN 0.183 nan 8.240 nan 0.000 0.436 297 I N 1.020 121.551 120.570 -0.065 0.000 2.179 297 I HA -0.200 3.970 4.170 0.000 0.000 0.242 297 I C 2.741 178.833 176.117 -0.041 0.000 1.088 297 I CA 1.191 62.457 61.300 -0.057 0.000 1.357 297 I CB -0.687 37.269 38.000 -0.075 0.000 1.051 297 I HN 0.247 nan 8.210 nan 0.000 0.409 298 T N -0.320 114.209 114.554 -0.041 0.000 2.674 298 T HA -0.284 4.066 4.350 0.000 0.000 0.265 298 T C 1.826 176.513 174.700 -0.021 0.000 1.039 298 T CA 1.718 63.801 62.100 -0.028 0.000 1.150 298 T CB -0.311 68.542 68.868 -0.025 0.000 0.864 298 T HN 0.261 nan 8.240 nan 0.000 0.427 299 Q N 0.720 120.507 119.800 -0.021 0.000 2.112 299 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 299 Q C 2.049 178.040 176.000 -0.014 0.000 0.987 299 Q CA 1.599 57.393 55.803 -0.015 0.000 0.858 299 Q CB -0.641 28.089 28.738 -0.014 0.000 0.905 299 Q HN 0.585 nan 8.270 nan 0.000 0.420 300 I N 0.396 120.955 120.570 -0.018 0.000 2.315 300 I HA -0.252 3.918 4.170 0.000 0.000 0.248 300 I C 1.517 177.625 176.117 -0.014 0.000 1.117 300 I CA 1.184 62.474 61.300 -0.016 0.000 1.404 300 I CB -0.225 37.763 38.000 -0.020 0.000 1.071 300 I HN 0.226 nan 8.210 nan 0.000 0.419 301 D N 0.714 121.105 120.400 -0.016 0.000 2.123 301 D HA -0.173 4.467 4.640 0.000 0.000 0.196 301 D C 1.843 178.138 176.300 -0.009 0.000 0.992 301 D CA 1.321 55.314 54.000 -0.013 0.000 0.833 301 D CB -0.498 40.293 40.800 -0.014 0.000 0.954 301 D HN 0.450 nan 8.370 nan 0.000 0.455 302 N N 0.511 119.207 118.700 -0.008 0.000 2.069 302 N HA -0.148 4.592 4.740 0.000 0.000 0.191 302 N C 1.877 177.385 175.510 -0.004 0.000 1.031 302 N CA 1.154 54.201 53.050 -0.005 0.000 0.852 302 N CB -0.050 38.434 38.487 -0.004 0.000 1.018 302 N HN 0.077 nan 8.380 nan 0.000 0.423 303 A N 1.354 124.171 122.820 -0.005 0.000 1.908 303 A HA -0.128 4.192 4.320 0.000 0.000 0.218 303 A C 2.156 179.738 177.584 -0.004 0.000 1.181 303 A CA 1.185 53.220 52.037 -0.003 0.000 0.627 303 A CB -0.749 18.248 19.000 -0.005 0.000 0.818 303 A HN 0.201 nan 8.150 nan 0.000 0.445 304 L N -0.748 120.471 121.223 -0.006 0.000 2.093 304 L HA -0.175 4.165 4.340 0.000 0.000 0.208 304 L C 2.607 179.474 176.870 -0.004 0.000 1.085 304 L CA 1.802 56.639 54.840 -0.006 0.000 0.755 304 L CB -0.391 41.663 42.059 -0.008 0.000 0.904 304 L HN 0.581 nan 8.230 nan 0.000 0.435 305 K N 0.291 120.689 120.400 -0.004 0.000 2.026 305 K HA -0.205 4.115 4.320 0.000 0.000 0.208 305 K C 1.599 178.199 176.600 -0.000 0.000 1.048 305 K CA 1.867 58.153 56.287 -0.002 0.000 0.929 305 K CB -0.069 32.430 32.500 -0.002 0.000 0.713 305 K HN 0.134 nan 8.250 nan 0.000 0.439 306 D N 0.970 121.371 120.400 0.001 0.000 2.092 306 D HA -0.177 4.463 4.640 0.000 0.000 0.193 306 D C 2.002 178.304 176.300 0.003 0.000 0.994 306 D CA 1.602 55.604 54.000 0.003 0.000 0.828 306 D CB -0.217 40.586 40.800 0.004 0.000 0.963 306 D HN 0.333 nan 8.370 nan 0.000 0.450 307 I N 0.970 121.541 120.570 0.001 0.000 2.252 307 I HA -0.239 3.931 4.170 0.000 0.000 0.245 307 I C 2.012 178.128 176.117 -0.003 0.000 1.102 307 I CA 0.683 61.982 61.300 -0.001 0.000 1.385 307 I CB -0.248 37.749 38.000 -0.004 0.000 1.064 307 I HN -0.058 nan 8.210 nan 0.000 0.414 308 N N 0.467 119.165 118.700 -0.003 0.000 2.061 308 N HA -0.217 4.523 4.740 0.000 0.000 0.193 308 N C 2.040 177.549 175.510 -0.002 0.000 1.030 308 N CA 2.290 55.338 53.050 -0.004 0.000 0.856 308 N CB -0.738 37.747 38.487 -0.003 0.000 1.023 308 N HN 0.445 nan 8.380 nan 0.000 0.424 309 T N -0.931 113.623 114.554 0.001 0.000 2.904 309 T HA 0.129 4.479 4.350 0.000 0.000 0.267 309 T C 1.941 176.644 174.700 0.006 0.000 1.059 309 T CA 1.182 63.284 62.100 0.004 0.000 1.137 309 T CB -0.183 68.689 68.868 0.006 0.000 0.879 309 T HN 0.168 nan 8.240 nan 0.000 0.467 310 A N 2.069 124.893 122.820 0.006 0.000 1.883 310 A HA -0.058 4.262 4.320 0.000 0.000 0.217 310 A C 2.628 180.212 177.584 0.001 0.000 1.186 310 A CA 1.453 53.495 52.037 0.009 0.000 0.624 310 A CB -0.638 18.368 19.000 0.010 0.000 0.822 310 A HN 0.569 nan 8.150 nan 0.000 0.444 311 R N -0.763 119.733 120.500 -0.006 0.000 2.115 311 R HA -0.008 4.332 4.340 0.000 0.000 0.226 311 R C 2.474 178.766 176.300 -0.013 0.000 1.100 311 R CA 1.037 57.128 56.100 -0.015 0.000 0.980 311 R CB -0.459 29.832 30.300 -0.016 0.000 0.875 311 R HN 0.527 nan 8.270 nan 0.000 0.445 312 A N 1.715 124.531 122.820 -0.007 0.000 1.902 312 A HA -0.187 4.133 4.320 0.000 0.000 0.217 312 A C 1.570 179.153 177.584 -0.001 0.000 1.181 312 A CA 1.699 53.734 52.037 -0.004 0.000 0.623 312 A CB -0.327 18.673 19.000 -0.000 0.000 0.818 312 A HN 0.145 nan 8.150 nan 0.000 0.443 313 D N 0.011 120.413 120.400 0.003 0.000 2.144 313 D HA -0.101 4.539 4.640 0.000 0.000 0.199 313 D C 1.915 178.217 176.300 0.003 0.000 0.984 313 D CA 1.009 55.015 54.000 0.011 0.000 0.834 313 D CB -0.302 40.510 40.800 0.019 0.000 0.955 313 D HN 0.456 nan 8.370 nan 0.000 0.465 314 L N 0.469 121.684 121.223 -0.013 0.000 2.109 314 L HA -0.011 4.329 4.340 0.000 0.000 0.207 314 L C 2.571 179.409 176.870 -0.053 0.000 1.086 314 L CA 1.079 55.894 54.840 -0.041 0.000 0.760 314 L CB -0.595 41.432 42.059 -0.055 0.000 0.910 314 L HN 0.063 nan 8.230 nan 0.000 0.437 315 G N -0.109 108.670 108.800 -0.035 0.000 2.446 315 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 315 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 315 G C 1.770 176.660 174.900 -0.016 0.000 1.168 315 G CA 0.921 46.003 45.100 -0.029 0.000 0.771 315 G HN 0.466 nan 8.290 nan 0.000 0.551 316 A N -0.210 122.609 122.820 -0.001 0.000 1.877 316 A HA 0.056 4.376 4.320 0.000 0.000 0.216 316 A C 2.598 180.207 177.584 0.040 0.000 1.186 316 A CA 1.899 53.947 52.037 0.019 0.000 0.620 316 A CB -0.853 18.161 19.000 0.024 0.000 0.822 316 A HN 0.407 nan 8.150 nan 0.000 0.443 317 V N -0.181 119.751 119.914 0.031 0.000 2.548 317 V HA -0.254 3.866 4.120 0.000 0.000 0.249 317 V C 2.516 178.633 176.094 0.039 0.000 1.055 317 V CA 2.318 64.662 62.300 0.072 0.000 1.065 317 V CB -0.576 31.257 31.823 0.017 0.000 0.681 317 V HN 0.686 nan 8.190 nan 0.000 0.462 318 Q N -0.185 119.574 119.800 -0.067 0.000 2.061 318 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 318 Q C 2.303 178.315 176.000 0.021 0.000 0.984 318 Q CA 2.017 57.769 55.803 -0.086 0.000 0.846 318 Q CB -0.427 28.253 28.738 -0.096 0.000 0.902 318 Q HN 0.736 nan 8.270 nan 0.000 0.421 319 N N 0.941 119.657 118.700 0.027 0.000 2.069 319 N HA -0.241 4.499 4.740 0.000 0.000 0.191 319 N C 1.887 177.439 175.510 0.070 0.000 1.031 319 N CA 1.260 54.332 53.050 0.038 0.000 0.852 319 N CB -0.049 38.453 38.487 0.025 0.000 1.018 319 N HN 0.147 nan 8.380 nan 0.000 0.423 320 R N -0.771 119.796 120.500 0.112 0.000 2.081 320 R HA -0.115 4.225 4.340 0.000 0.000 0.235 320 R C 2.094 178.462 176.300 0.113 0.000 1.131 320 R CA 1.385 57.553 56.100 0.114 0.000 0.960 320 R CB -0.285 30.105 30.300 0.151 0.000 0.856 320 R HN 0.178 nan 8.270 nan 0.000 0.436 321 F N 0.338 120.248 119.950 -0.067 0.000 2.113 321 F HA -0.111 4.415 4.527 -0.000 0.000 0.297 321 F C 2.543 178.294 175.800 -0.082 0.000 1.103 321 F CA 1.623 59.563 58.000 -0.098 0.000 1.248 321 F CB -0.828 38.075 39.000 -0.163 0.000 0.999 321 F HN 0.009 nan 8.300 nan 0.000 0.475 322 T N -0.890 113.737 114.554 0.121 0.000 2.720 322 T HA -0.189 4.161 4.350 0.000 0.000 0.268 322 T C 2.226 176.936 174.700 0.015 0.000 1.037 322 T CA 1.818 63.945 62.100 0.044 0.000 1.144 322 T CB -0.484 68.399 68.868 0.024 0.000 0.864 322 T HN 0.166 nan 8.240 nan 0.000 0.444 323 S N 0.859 116.567 115.700 0.013 0.000 2.387 323 S HA -0.076 4.394 4.470 0.000 0.000 0.226 323 S C 2.404 176.987 174.600 -0.028 0.000 1.026 323 S CA 1.136 59.332 58.200 -0.006 0.000 0.972 323 S CB -0.559 62.640 63.200 -0.002 0.000 0.814 323 S HN 0.516 nan 8.310 nan 0.000 0.477 324 T N 2.377 116.899 114.554 -0.054 0.000 2.708 324 T HA -0.070 4.280 4.350 0.000 0.000 0.266 324 T C 1.973 176.628 174.700 -0.074 0.000 1.037 324 T CA 1.266 63.308 62.100 -0.096 0.000 1.146 324 T CB -0.482 68.262 68.868 -0.205 0.000 0.865 324 T HN 0.154 nan 8.240 nan 0.000 0.435 325 V N 1.832 121.712 119.914 -0.056 0.000 2.233 325 V HA -0.114 4.006 4.120 0.000 0.000 0.247 325 V C 2.000 178.080 176.094 -0.023 0.000 1.050 325 V CA 1.231 63.511 62.300 -0.033 0.000 1.010 325 V CB -1.299 30.516 31.823 -0.012 0.000 0.637 325 V HN 0.655 nan 8.190 nan 0.000 0.444 326 A N 0.000 122.810 122.820 -0.016 0.000 2.254 326 A HA 0.000 4.320 4.320 0.000 0.000 0.244 326 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 326 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486