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 3f6s_1_H DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.700 174.600 0.166 0.000 1.055 2 S CA 0.000 58.334 58.200 0.224 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 K N 2.087 122.550 120.400 0.105 0.000 2.262 3 K HA 0.520 4.841 4.320 0.001 0.000 0.282 3 K C -0.813 175.915 176.600 0.215 0.000 1.066 3 K CA -0.409 55.960 56.287 0.138 0.000 0.901 3 K CB 1.062 33.593 32.500 0.052 0.000 1.089 3 K HN 0.392 nan 8.250 nan 0.000 0.476 4 V N 4.747 124.768 119.914 0.178 0.000 2.435 4 V HA 0.293 4.413 4.120 0.001 0.000 0.290 4 V C -0.411 175.699 176.094 0.026 0.000 1.030 4 V CA -1.078 61.271 62.300 0.082 0.000 0.881 4 V CB 1.400 33.218 31.823 -0.008 0.000 0.983 4 V HN 0.535 nan 8.190 nan 0.000 0.445 5 L N 6.606 127.675 121.223 -0.256 0.000 2.295 5 L HA 0.645 4.986 4.340 0.001 0.000 0.285 5 L C -0.537 176.179 176.870 -0.256 0.000 1.035 5 L CA 0.124 54.650 54.840 -0.524 0.000 0.806 5 L CB 1.069 42.339 42.059 -1.316 0.000 1.214 5 L HN 0.557 nan 8.230 nan 0.000 0.426 6 I N 6.393 126.912 120.570 -0.084 0.000 2.390 6 I HA 0.375 4.545 4.170 0.001 0.000 0.283 6 I C -0.876 175.357 176.117 0.193 0.000 1.016 6 I CA -0.809 60.557 61.300 0.111 0.000 1.151 6 I CB 1.546 39.667 38.000 0.201 0.000 1.293 6 I HN 0.256 nan 8.210 nan 0.000 0.458 7 V N 6.866 126.876 119.914 0.159 0.000 2.398 7 V HA 0.525 4.645 4.120 0.001 0.000 0.286 7 V C -0.408 175.911 176.094 0.375 0.000 1.026 7 V CA -0.645 61.753 62.300 0.163 0.000 0.868 7 V CB 1.185 33.093 31.823 0.141 0.000 0.982 7 V HN 0.562 nan 8.190 nan 0.000 0.443 8 F N 1.484 121.600 119.950 0.276 0.000 2.565 8 F HA 0.949 5.476 4.527 0.000 0.000 0.313 8 F C 0.200 176.159 175.800 0.265 0.000 1.091 8 F CA -1.119 57.016 58.000 0.225 0.000 0.915 8 F CB 1.784 40.905 39.000 0.202 0.000 1.208 8 F HN 0.603 nan 8.300 nan 0.000 0.453 9 G N 0.800 109.831 108.800 0.385 0.000 2.372 9 G HA2 0.524 4.485 3.960 0.001 0.000 0.323 9 G HA3 0.524 4.485 3.960 0.001 0.000 0.323 9 G C -1.529 173.542 174.900 0.285 0.000 1.152 9 G CA -0.854 44.430 45.100 0.306 0.000 0.906 9 G HN 0.832 nan 8.290 nan 0.000 0.460 10 S N 0.876 116.751 115.700 0.290 0.000 2.603 10 S HA 0.514 4.985 4.470 0.001 0.000 0.274 10 S C 0.567 175.269 174.600 0.170 0.000 1.168 10 S CA -0.549 57.810 58.200 0.266 0.000 0.963 10 S CB 1.809 65.194 63.200 0.309 0.000 1.078 10 S HN 0.419 nan 8.310 nan 0.000 0.477 11 S N 1.480 117.276 115.700 0.160 0.000 2.502 11 S HA 0.067 4.537 4.470 0.001 0.000 0.228 11 S C 1.474 176.111 174.600 0.061 0.000 1.061 11 S CA 0.852 59.033 58.200 -0.031 0.000 0.935 11 S CB 0.322 63.220 63.200 -0.502 0.000 0.809 11 S HN 0.911 nan 8.310 nan 0.000 0.510 12 T N -1.705 112.972 114.554 0.206 0.000 3.182 12 T HA 0.482 4.833 4.350 0.001 0.000 0.277 12 T C 1.181 175.952 174.700 0.118 0.000 1.013 12 T CA 0.568 62.766 62.100 0.164 0.000 0.900 12 T CB 0.428 69.435 68.868 0.231 0.000 1.098 12 T HN 0.426 nan 8.240 nan 0.000 0.543 13 G N 2.083 110.950 108.800 0.112 0.000 2.168 13 G HA2 -0.355 3.606 3.960 0.001 0.000 0.263 13 G HA3 -0.355 3.606 3.960 0.001 0.000 0.263 13 G C 0.973 175.890 174.900 0.028 0.000 0.977 13 G CA 0.433 45.568 45.100 0.059 0.000 0.659 13 G HN 0.513 nan 8.290 nan 0.000 0.533 14 N N 0.289 119.022 118.700 0.055 0.000 2.080 14 N HA -0.056 4.684 4.740 0.001 0.000 0.189 14 N C 2.329 177.849 175.510 0.015 0.000 1.036 14 N CA 1.934 55.000 53.050 0.027 0.000 0.846 14 N CB -0.682 37.821 38.487 0.027 0.000 1.015 14 N HN 0.438 nan 8.380 nan 0.000 0.423 15 T N 0.967 115.545 114.554 0.040 0.000 2.867 15 T HA -0.124 4.226 4.350 0.001 0.000 0.268 15 T C 1.748 176.460 174.700 0.020 0.000 1.057 15 T CA 1.071 63.216 62.100 0.074 0.000 1.136 15 T CB -0.028 68.884 68.868 0.074 0.000 0.874 15 T HN 0.423 nan 8.240 nan 0.000 0.466 16 E N 1.046 121.165 120.200 -0.136 0.000 2.072 16 E HA -0.139 4.211 4.350 0.001 0.000 0.191 16 E C 2.384 178.774 176.600 -0.350 0.000 0.985 16 E CA 1.247 57.316 56.400 -0.552 0.000 0.801 16 E CB -0.201 29.205 29.700 -0.490 0.000 0.750 16 E HN 0.430 nan 8.360 nan 0.000 0.452 17 S N 0.471 116.075 115.700 -0.161 0.000 2.365 17 S HA -0.201 4.269 4.470 0.001 0.000 0.225 17 S C 2.037 176.578 174.600 -0.098 0.000 1.039 17 S CA 1.573 59.712 58.200 -0.102 0.000 1.033 17 S CB -0.515 62.656 63.200 -0.049 0.000 0.887 17 S HN 0.417 nan 8.310 nan 0.000 0.447 18 I N 1.792 122.318 120.570 -0.072 0.000 2.226 18 I HA -0.137 4.033 4.170 0.001 0.000 0.245 18 I C 2.978 178.977 176.117 -0.196 0.000 1.100 18 I CA 1.196 62.442 61.300 -0.091 0.000 1.374 18 I CB -0.660 37.334 38.000 -0.009 0.000 1.057 18 I HN 0.464 nan 8.210 nan 0.000 0.413 19 A N 0.174 122.904 122.820 -0.149 0.000 1.969 19 A HA -0.212 4.108 4.320 0.001 0.000 0.218 19 A C 2.239 179.737 177.584 -0.144 0.000 1.169 19 A CA 1.267 53.207 52.037 -0.161 0.000 0.635 19 A CB -0.478 18.542 19.000 0.034 0.000 0.810 19 A HN 0.454 nan 8.150 nan 0.000 0.445 20 Q N -0.807 118.897 119.800 -0.161 0.000 2.084 20 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 20 Q C 2.117 178.073 176.000 -0.074 0.000 0.978 20 Q CA 1.815 57.559 55.803 -0.099 0.000 0.844 20 Q CB -0.134 28.547 28.738 -0.094 0.000 0.898 20 Q HN 0.512 nan 8.270 nan 0.000 0.426 21 K N 0.731 121.077 120.400 -0.090 0.000 2.167 21 K HA -0.007 4.313 4.320 0.001 0.000 0.203 21 K C 1.721 178.274 176.600 -0.078 0.000 1.052 21 K CA 0.669 56.915 56.287 -0.070 0.000 0.956 21 K CB -0.054 32.408 32.500 -0.063 0.000 0.735 21 K HN 0.108 nan 8.250 nan 0.000 0.451 22 L N 0.629 121.775 121.223 -0.128 0.000 2.042 22 L HA -0.191 4.149 4.340 0.001 0.000 0.210 22 L C 2.480 179.302 176.870 -0.079 0.000 1.076 22 L CA 1.839 56.598 54.840 -0.135 0.000 0.749 22 L CB -0.507 41.393 42.059 -0.265 0.000 0.893 22 L HN 0.412 nan 8.230 nan 0.000 0.432 23 E N 0.548 120.714 120.200 -0.057 0.000 2.058 23 E HA -0.306 4.044 4.350 0.001 0.000 0.194 23 E C 2.105 178.703 176.600 -0.005 0.000 0.997 23 E CA 1.690 58.082 56.400 -0.013 0.000 0.801 23 E CB -0.050 29.656 29.700 0.009 0.000 0.746 23 E HN 0.481 nan 8.360 nan 0.000 0.450 24 E N 0.441 120.633 120.200 -0.013 0.000 2.051 24 E HA -0.204 4.147 4.350 0.001 0.000 0.192 24 E C 2.345 178.943 176.600 -0.003 0.000 0.991 24 E CA 1.139 57.536 56.400 -0.005 0.000 0.799 24 E CB -0.138 29.556 29.700 -0.011 0.000 0.748 24 E HN 0.370 nan 8.360 nan 0.000 0.449 25 L N 0.701 121.916 121.223 -0.013 0.000 1.989 25 L HA -0.219 4.121 4.340 0.001 0.000 0.211 25 L C 2.724 179.598 176.870 0.006 0.000 1.071 25 L CA 1.261 56.096 54.840 -0.010 0.000 0.749 25 L CB -0.497 41.549 42.059 -0.023 0.000 0.890 25 L HN 0.255 nan 8.230 nan 0.000 0.431 26 I N -0.124 120.448 120.570 0.003 0.000 2.315 26 I HA -0.236 3.935 4.170 0.001 0.000 0.248 26 I C 2.770 178.949 176.117 0.103 0.000 1.117 26 I CA 1.014 62.338 61.300 0.039 0.000 1.404 26 I CB -0.449 37.545 38.000 -0.011 0.000 1.071 26 I HN 0.203 nan 8.210 nan 0.000 0.419 27 A N 0.791 123.647 122.820 0.061 0.000 1.969 27 A HA -0.058 4.262 4.320 0.001 0.000 0.218 27 A C 2.505 180.107 177.584 0.029 0.000 1.169 27 A CA 1.500 53.571 52.037 0.055 0.000 0.635 27 A CB -0.612 18.410 19.000 0.036 0.000 0.810 27 A HN 0.412 nan 8.150 nan 0.000 0.445 28 A N -0.532 122.302 122.820 0.023 0.000 2.121 28 A HA 0.183 4.504 4.320 0.001 0.000 0.218 28 A C 2.106 179.693 177.584 0.005 0.000 1.154 28 A CA 1.468 53.510 52.037 0.008 0.000 0.679 28 A CB -0.940 18.063 19.000 0.006 0.000 0.795 28 A HN 0.715 nan 8.150 nan 0.000 0.458 29 G N -1.854 106.969 108.800 0.039 0.000 2.848 29 G HA2 0.342 4.302 3.960 0.001 0.000 0.208 29 G HA3 0.342 4.302 3.960 0.001 0.000 0.208 29 G C 1.121 175.936 174.900 -0.142 0.000 1.152 29 G CA 0.514 45.637 45.100 0.039 0.000 0.789 29 G HN 1.602 nan 8.290 nan 0.000 0.531 30 G N -0.771 107.948 108.800 -0.136 0.000 2.157 30 G HA2 -0.216 3.744 3.960 0.001 0.000 0.239 30 G HA3 -0.216 3.744 3.960 0.001 0.000 0.239 30 G C 0.174 174.901 174.900 -0.289 0.000 0.982 30 G CA 0.030 44.998 45.100 -0.220 0.000 0.650 30 G HN 0.614 nan 8.290 nan 0.000 0.527 31 H N 0.725 119.794 119.070 -0.002 0.000 2.483 31 H HA 0.425 4.981 4.556 0.000 0.000 0.338 31 H C -0.041 175.295 175.328 0.013 0.000 1.152 31 H CA -0.224 55.826 56.048 0.004 0.000 1.264 31 H CB 1.013 30.776 29.762 0.001 0.000 1.510 31 H HN 0.434 nan 8.280 nan 0.000 0.530 32 E N 2.101 122.393 120.200 0.153 0.000 2.046 32 E HA 0.281 4.631 4.350 0.001 0.000 0.279 32 E C -0.221 176.452 176.600 0.122 0.000 0.989 32 E CA -0.574 55.888 56.400 0.103 0.000 0.798 32 E CB 1.204 30.948 29.700 0.073 0.000 1.086 32 E HN 0.268 nan 8.360 nan 0.000 0.399 33 V N 0.710 120.687 119.914 0.105 0.000 2.713 33 V HA 0.596 4.716 4.120 0.001 0.000 0.307 33 V C 0.129 176.292 176.094 0.115 0.000 1.052 33 V CA -0.716 61.646 62.300 0.103 0.000 0.967 33 V CB 1.852 33.716 31.823 0.069 0.000 1.019 33 V HN 0.478 nan 8.190 nan 0.000 0.459 34 T N 4.688 119.314 114.554 0.120 0.000 2.930 34 T HA 0.483 4.833 4.350 0.001 0.000 0.313 34 T C -0.843 173.907 174.700 0.084 0.000 1.019 34 T CA -0.181 61.994 62.100 0.125 0.000 1.004 34 T CB 0.977 69.980 68.868 0.226 0.000 0.987 34 T HN 0.559 nan 8.240 nan 0.000 0.456 35 L N 4.521 125.815 121.223 0.119 0.000 2.290 35 L HA 0.674 5.015 4.340 0.001 0.000 0.284 35 L C -0.637 176.343 176.870 0.183 0.000 1.078 35 L CA -0.598 54.357 54.840 0.192 0.000 0.815 35 L CB 0.834 43.021 42.059 0.213 0.000 1.162 35 L HN 0.623 nan 8.230 nan 0.000 0.435 36 L N 5.014 126.331 121.223 0.158 0.000 2.464 36 L HA 0.496 4.837 4.340 0.001 0.000 0.266 36 L C -0.817 175.769 176.870 -0.474 0.000 0.965 36 L CA -0.532 54.278 54.840 -0.049 0.000 0.833 36 L CB 1.695 43.716 42.059 -0.063 0.000 1.296 36 L HN 0.588 nan 8.230 nan 0.000 0.405 37 N N 3.120 121.470 118.700 -0.583 0.000 2.488 37 N HA 0.217 4.958 4.740 0.001 0.000 0.274 37 N C 0.783 176.016 175.510 -0.462 0.000 1.111 37 N CA 0.731 53.199 53.050 -0.971 0.000 0.974 37 N CB 2.084 40.324 38.487 -0.412 0.000 1.089 37 N HN 0.865 nan 8.380 nan 0.000 0.465 38 A N 4.282 126.871 122.820 -0.385 0.000 1.917 38 A HA -0.168 4.152 4.320 0.001 0.000 0.219 38 A C 1.982 179.497 177.584 -0.115 0.000 1.182 38 A CA 2.140 54.084 52.037 -0.155 0.000 0.633 38 A CB -0.997 17.990 19.000 -0.023 0.000 0.819 38 A HN 0.805 nan 8.150 nan 0.000 0.448 39 A N -0.883 121.879 122.820 -0.097 0.000 2.225 39 A HA -0.095 4.225 4.320 0.001 0.000 0.215 39 A C 1.264 178.815 177.584 -0.056 0.000 1.164 39 A CA 1.624 53.626 52.037 -0.059 0.000 0.710 39 A CB -0.304 18.674 19.000 -0.037 0.000 0.780 39 A HN 0.494 nan 8.150 nan 0.000 0.473 40 D N -0.799 119.556 120.400 -0.074 0.000 2.398 40 D HA 0.339 4.979 4.640 0.001 0.000 0.210 40 D C 0.687 176.959 176.300 -0.047 0.000 1.094 40 D CA 0.587 54.556 54.000 -0.051 0.000 0.839 40 D CB 0.238 41.010 40.800 -0.047 0.000 0.963 40 D HN 0.404 nan 8.370 nan 0.000 0.506 41 A N 0.412 123.195 122.820 -0.061 0.000 2.304 41 A HA 0.533 4.854 4.320 0.001 0.000 0.271 41 A C 0.229 177.792 177.584 -0.034 0.000 1.091 41 A CA -0.162 51.846 52.037 -0.049 0.000 0.812 41 A CB 0.718 19.680 19.000 -0.063 0.000 1.056 41 A HN -0.035 nan 8.150 nan 0.000 0.489 42 S N 0.428 116.116 115.700 -0.020 0.000 2.596 42 S HA 0.474 4.944 4.470 0.001 0.000 0.318 42 S C 1.048 175.641 174.600 -0.013 0.000 1.097 42 S CA -0.009 58.181 58.200 -0.016 0.000 1.080 42 S CB 1.543 64.739 63.200 -0.006 0.000 0.991 42 S HN 1.113 nan 8.310 nan 0.000 0.471 43 A N 2.321 125.129 122.820 -0.020 0.000 1.940 43 A HA -0.068 4.252 4.320 0.001 0.000 0.219 43 A C 1.119 178.694 177.584 -0.015 0.000 1.176 43 A CA 1.150 53.175 52.037 -0.019 0.000 0.631 43 A CB -0.460 18.527 19.000 -0.022 0.000 0.814 43 A HN 0.710 nan 8.150 nan 0.000 0.446 44 E N 1.384 121.577 120.200 -0.012 0.000 2.463 44 E HA 0.002 4.352 4.350 0.001 0.000 0.248 44 E C -0.022 176.578 176.600 0.001 0.000 1.106 44 E CA 0.484 56.879 56.400 -0.008 0.000 0.946 44 E CB -0.716 28.979 29.700 -0.007 0.000 0.971 44 E HN 0.370 nan 8.360 nan 0.000 0.478 45 N N 2.871 121.571 118.700 0.001 0.000 2.741 45 N HA -0.252 4.489 4.740 0.001 0.000 0.251 45 N C 0.629 176.162 175.510 0.039 0.000 1.112 45 N CA 0.871 53.929 53.050 0.013 0.000 0.750 45 N CB -1.314 37.179 38.487 0.010 0.000 1.119 45 N HN 0.496 nan 8.380 nan 0.000 0.561 46 L N 0.277 121.520 121.223 0.033 0.000 2.129 46 L HA -0.081 4.260 4.340 0.001 0.000 0.212 46 L C 2.079 179.028 176.870 0.132 0.000 1.087 46 L CA 2.597 57.473 54.840 0.060 0.000 0.757 46 L CB -0.375 41.691 42.059 0.013 0.000 0.896 46 L HN 0.370 nan 8.230 nan 0.000 0.434 47 A N -2.010 120.872 122.820 0.103 0.000 2.251 47 A HA 0.066 4.387 4.320 0.001 0.000 0.209 47 A C 0.432 178.157 177.584 0.234 0.000 1.187 47 A CA -0.151 51.991 52.037 0.176 0.000 0.823 47 A CB -0.618 18.415 19.000 0.055 0.000 0.846 47 A HN 0.380 nan 8.150 nan 0.000 0.486 48 D N 0.063 120.541 120.400 0.129 0.000 2.450 48 D HA 0.390 5.030 4.640 0.001 0.000 0.247 48 D C 1.321 177.585 176.300 -0.060 0.000 1.162 48 D CA 1.773 55.795 54.000 0.037 0.000 0.879 48 D CB 0.598 41.403 40.800 0.010 0.000 1.163 48 D HN 0.406 nan 8.370 nan 0.000 0.472 49 G N 1.741 110.478 108.800 -0.106 0.000 2.234 49 G HA2 -0.268 3.692 3.960 0.001 0.000 0.235 49 G HA3 -0.268 3.692 3.960 0.001 0.000 0.235 49 G C -0.021 174.693 174.900 -0.309 0.000 0.997 49 G CA -0.306 44.646 45.100 -0.246 0.000 0.623 49 G HN 0.470 nan 8.290 nan 0.000 0.514 50 Y N 1.310 121.598 120.300 -0.019 0.000 2.310 50 Y HA 0.509 5.060 4.550 0.001 0.000 0.326 50 Y C 1.267 177.151 175.900 -0.027 0.000 1.151 50 Y CA -0.360 57.724 58.100 -0.025 0.000 1.195 50 Y CB 1.117 39.553 38.460 -0.040 0.000 1.210 50 Y HN -0.026 nan 8.280 nan 0.000 0.483 51 D N 1.283 121.762 120.400 0.132 0.000 2.216 51 D HA 0.138 4.778 4.640 0.001 0.000 0.208 51 D C 0.199 176.521 176.300 0.037 0.000 0.960 51 D CA 0.782 54.817 54.000 0.058 0.000 0.861 51 D CB 0.308 41.127 40.800 0.031 0.000 0.985 51 D HN 0.493 nan 8.370 nan 0.000 0.493 52 A N 0.229 123.068 122.820 0.031 0.000 2.435 52 A HA 0.594 4.914 4.320 0.001 0.000 0.304 52 A C -1.086 176.454 177.584 -0.073 0.000 1.064 52 A CA -0.538 51.486 52.037 -0.022 0.000 0.727 52 A CB 2.141 21.106 19.000 -0.058 0.000 1.284 52 A HN -0.100 nan 8.150 nan 0.000 0.415 53 V N 2.928 122.760 119.914 -0.138 0.000 2.376 53 V HA 0.346 4.467 4.120 0.001 0.000 0.287 53 V C -0.478 175.409 176.094 -0.345 0.000 1.015 53 V CA -0.225 61.872 62.300 -0.338 0.000 0.834 53 V CB 1.109 32.635 31.823 -0.496 0.000 1.001 53 V HN 0.738 nan 8.190 nan 0.000 0.428 54 L N 5.249 126.349 121.223 -0.205 0.000 2.276 54 L HA 0.564 4.905 4.340 0.001 0.000 0.286 54 L C -0.768 176.116 176.870 0.023 0.000 1.061 54 L CA -0.079 54.816 54.840 0.092 0.000 0.807 54 L CB 0.831 43.102 42.059 0.353 0.000 1.177 54 L HN 0.453 nan 8.230 nan 0.000 0.429 55 F N 0.989 121.104 119.950 0.275 0.000 2.411 55 F HA 0.548 5.075 4.527 0.001 0.000 0.352 55 F C 0.870 176.290 175.800 -0.634 0.000 1.123 55 F CA -0.598 57.466 58.000 0.107 0.000 1.044 55 F CB 1.903 41.106 39.000 0.338 0.000 1.135 55 F HN 0.433 nan 8.300 nan 0.000 0.461 56 G N 1.713 110.070 108.800 -0.738 0.000 2.416 56 G HA2 0.518 4.479 3.960 0.001 0.000 0.324 56 G HA3 0.518 4.479 3.960 0.001 0.000 0.324 56 G C -1.880 172.567 174.900 -0.756 0.000 1.194 56 G CA -0.584 43.672 45.100 -1.406 0.000 0.922 56 G HN 0.835 nan 8.290 nan 0.000 0.467 57 C N 2.790 121.633 119.300 -0.762 0.000 2.832 57 C HA 0.703 5.164 4.460 0.001 0.000 0.383 57 C C 0.415 175.156 174.990 -0.415 0.000 1.046 57 C CA -0.539 58.066 59.018 -0.688 0.000 1.242 57 C CB 0.271 27.202 27.740 -1.348 0.000 1.693 57 C HN 1.083 nan 8.230 nan 0.000 0.497 58 S N 4.475 120.058 115.700 -0.195 0.000 2.681 58 S HA 0.875 5.346 4.470 0.001 0.000 0.270 58 S C -0.047 174.452 174.600 -0.168 0.000 1.209 58 S CA 0.009 58.101 58.200 -0.181 0.000 0.988 58 S CB 1.558 64.731 63.200 -0.045 0.000 1.006 58 S HN 1.896 nan 8.310 nan 0.000 0.558 59 A N -0.294 122.302 122.820 -0.373 0.000 2.365 59 A HA 0.706 5.027 4.320 0.001 0.000 0.318 59 A C -1.167 176.081 177.584 -0.560 0.000 1.091 59 A CA -0.916 50.940 52.037 -0.301 0.000 0.763 59 A CB 0.508 19.346 19.000 -0.269 0.000 1.248 59 A HN 0.980 nan 8.150 nan 0.000 0.442 60 W N 1.552 122.754 121.300 -0.162 0.000 1.737 60 W HA 0.388 5.048 4.660 0.000 0.000 0.262 60 W C 0.874 177.335 176.519 -0.097 0.000 0.852 60 W CA -0.039 57.214 57.345 -0.153 0.000 1.462 60 W CB 0.534 29.928 29.460 -0.109 0.000 1.005 60 W HN 0.953 nan 8.180 nan 0.000 0.472 61 G N 0.624 109.465 108.800 0.069 0.000 2.448 61 G HA2 0.387 4.348 3.960 0.001 0.000 0.285 61 G HA3 0.387 4.348 3.960 0.001 0.000 0.285 61 G C 0.293 175.263 174.900 0.117 0.000 1.176 61 G CA -0.291 44.858 45.100 0.081 0.000 0.852 61 G HN 0.009 nan 8.290 nan 0.000 0.530 62 M N 0.374 120.056 119.600 0.137 0.000 2.257 62 M HA 0.167 4.648 4.480 0.001 0.000 0.260 62 M C 2.271 178.673 176.300 0.171 0.000 1.102 62 M CA 1.591 56.996 55.300 0.175 0.000 1.169 62 M CB 0.008 32.690 32.600 0.137 0.000 1.323 62 M HN 0.671 nan 8.290 nan 0.000 0.447 63 E N -0.484 119.798 120.200 0.136 0.000 2.079 63 E HA 0.039 4.389 4.350 0.001 0.000 0.191 63 E C -0.203 176.534 176.600 0.229 0.000 0.961 63 E CA 0.611 57.094 56.400 0.139 0.000 0.823 63 E CB 0.141 29.895 29.700 0.091 0.000 0.789 63 E HN 0.351 nan 8.360 nan 0.000 0.459 64 D N 0.158 120.643 120.400 0.142 0.000 2.384 64 D HA 0.164 4.804 4.640 0.001 0.000 0.250 64 D C -0.507 175.694 176.300 -0.165 0.000 1.029 64 D CA -0.668 53.350 54.000 0.031 0.000 0.990 64 D CB 0.956 41.746 40.800 -0.017 0.000 1.175 64 D HN -0.084 nan 8.370 nan 0.000 0.532 65 L N 1.273 122.176 121.223 -0.533 0.000 2.433 65 L HA 0.190 4.530 4.340 0.001 0.000 0.275 65 L C -0.208 176.535 176.870 -0.212 0.000 1.128 65 L CA 0.542 55.100 54.840 -0.469 0.000 0.875 65 L CB -0.246 41.476 42.059 -0.560 0.000 1.171 65 L HN 0.487 nan 8.230 nan 0.000 0.463 66 E N 5.811 125.936 120.200 -0.126 0.000 2.244 66 E HA 0.294 4.645 4.350 0.001 0.000 0.260 66 E C -0.851 175.729 176.600 -0.033 0.000 0.884 66 E CA -0.704 55.663 56.400 -0.055 0.000 0.777 66 E CB 1.453 31.160 29.700 0.012 0.000 1.197 66 E HN 0.704 nan 8.360 nan 0.000 0.416 67 M N 2.288 121.851 119.600 -0.061 0.000 2.232 67 M HA 0.057 4.538 4.480 0.001 0.000 0.321 67 M C 0.592 176.944 176.300 0.085 0.000 1.101 67 M CA 0.094 55.366 55.300 -0.047 0.000 1.181 67 M CB 0.672 33.221 32.600 -0.084 0.000 1.432 67 M HN 0.483 nan 8.290 nan 0.000 0.457 68 Q N 1.734 121.623 119.800 0.149 0.000 2.369 68 Q HA -0.136 4.204 4.340 0.001 0.000 0.295 68 Q C 0.127 176.171 176.000 0.072 0.000 1.075 68 Q CA 0.548 56.451 55.803 0.166 0.000 0.941 68 Q CB 0.712 29.568 28.738 0.197 0.000 1.260 68 Q HN 0.752 nan 8.270 nan 0.000 0.417 69 D N 2.411 122.792 120.400 -0.031 0.000 2.092 69 D HA -0.201 4.439 4.640 0.001 0.000 0.193 69 D C 0.803 177.111 176.300 0.013 0.000 0.994 69 D CA 2.021 56.004 54.000 -0.028 0.000 0.828 69 D CB 0.265 41.013 40.800 -0.088 0.000 0.963 69 D HN 0.573 nan 8.370 nan 0.000 0.450 70 D N -0.767 119.646 120.400 0.022 0.000 2.117 70 D HA -0.169 4.471 4.640 0.001 0.000 0.197 70 D C 1.949 178.285 176.300 0.060 0.000 0.987 70 D CA 0.598 54.614 54.000 0.027 0.000 0.829 70 D CB -0.532 40.281 40.800 0.021 0.000 0.961 70 D HN 0.307 nan 8.370 nan 0.000 0.460 71 F N 1.252 121.194 119.950 -0.013 0.000 2.146 71 F HA -0.143 4.384 4.527 0.000 0.000 0.298 71 F C 2.179 177.981 175.800 0.003 0.000 1.096 71 F CA 0.444 58.444 58.000 0.000 0.000 1.275 71 F CB -0.134 38.854 39.000 -0.019 0.000 1.008 71 F HN -0.151 nan 8.300 nan 0.000 0.480 72 L N 0.085 121.420 121.223 0.187 0.000 2.010 72 L HA -0.307 4.034 4.340 0.001 0.000 0.219 72 L C 2.460 179.357 176.870 0.045 0.000 1.077 72 L CA 2.274 57.183 54.840 0.115 0.000 0.773 72 L CB -1.463 40.637 42.059 0.068 0.000 0.892 72 L HN 0.118 nan 8.230 nan 0.000 0.436 73 S N -0.996 114.702 115.700 -0.003 0.000 2.387 73 S HA -0.183 4.288 4.470 0.001 0.000 0.230 73 S C 1.772 176.334 174.600 -0.064 0.000 1.035 73 S CA 1.607 59.788 58.200 -0.031 0.000 1.014 73 S CB -0.480 62.699 63.200 -0.034 0.000 0.836 73 S HN 0.484 nan 8.310 nan 0.000 0.466 74 L N 0.213 121.359 121.223 -0.128 0.000 2.240 74 L HA 0.236 4.577 4.340 0.001 0.000 0.211 74 L C 1.675 178.486 176.870 -0.098 0.000 1.106 74 L CA 1.345 56.093 54.840 -0.154 0.000 0.793 74 L CB -0.587 41.296 42.059 -0.293 0.000 0.927 74 L HN 0.326 nan 8.230 nan 0.000 0.446 75 F N 0.344 120.052 119.950 -0.403 0.000 2.407 75 F HA -0.043 4.484 4.527 0.000 0.000 0.299 75 F C 2.071 177.664 175.800 -0.344 0.000 1.097 75 F CA 1.196 58.821 58.000 -0.625 0.000 1.422 75 F CB -0.038 38.630 39.000 -0.553 0.000 1.067 75 F HN 0.214 nan 8.300 nan 0.000 0.539 76 E N -0.175 119.888 120.200 -0.228 0.000 2.285 76 E HA -0.093 4.257 4.350 0.001 0.000 0.194 76 E C 1.127 177.627 176.600 -0.167 0.000 0.997 76 E CA 0.774 57.041 56.400 -0.223 0.000 0.845 76 E CB -0.038 29.611 29.700 -0.086 0.000 0.782 76 E HN 0.537 nan 8.360 nan 0.000 0.491 77 E N -0.292 119.853 120.200 -0.092 0.000 2.499 77 E HA 0.040 4.390 4.350 0.001 0.000 0.199 77 E C 0.409 177.023 176.600 0.023 0.000 1.016 77 E CA -0.330 56.047 56.400 -0.040 0.000 0.933 77 E CB 0.220 29.903 29.700 -0.030 0.000 1.050 77 E HN 0.135 nan 8.360 nan 0.000 0.462 78 F N 2.767 122.547 119.950 -0.284 0.000 2.236 78 F HA -0.235 4.292 4.527 0.001 0.000 0.302 78 F C 2.125 177.828 175.800 -0.161 0.000 1.073 78 F CA 1.520 59.363 58.000 -0.261 0.000 1.336 78 F CB -0.186 38.561 39.000 -0.422 0.000 1.040 78 F HN 0.238 nan 8.300 nan 0.000 0.507 79 D N -0.441 119.958 120.400 -0.001 0.000 2.309 79 D HA -0.188 4.453 4.640 0.001 0.000 0.212 79 D C 1.692 177.972 176.300 -0.034 0.000 0.968 79 D CA 0.835 54.818 54.000 -0.028 0.000 0.882 79 D CB -0.377 40.400 40.800 -0.037 0.000 0.918 79 D HN 0.351 nan 8.370 nan 0.000 0.503 80 R N -0.023 120.456 120.500 -0.036 0.000 2.265 80 R HA 0.267 4.607 4.340 0.001 0.000 0.194 80 R C 2.479 178.757 176.300 -0.037 0.000 0.931 80 R CA -0.136 55.945 56.100 -0.032 0.000 1.032 80 R CB 0.236 30.520 30.300 -0.026 0.000 0.980 80 R HN 0.248 nan 8.270 nan 0.000 0.497 81 I N 0.769 121.300 120.570 -0.066 0.000 2.361 81 I HA -0.077 4.094 4.170 0.001 0.000 0.251 81 I C 0.972 177.065 176.117 -0.039 0.000 1.133 81 I CA 1.239 62.498 61.300 -0.069 0.000 1.413 81 I CB -0.423 37.485 38.000 -0.153 0.000 1.073 81 I HN 0.340 nan 8.210 nan 0.000 0.424 82 G N 1.508 110.283 108.800 -0.042 0.000 2.452 82 G HA2 -0.209 3.751 3.960 0.001 0.000 0.275 82 G HA3 -0.209 3.751 3.960 0.001 0.000 0.275 82 G C 0.330 175.221 174.900 -0.014 0.000 1.131 82 G CA -0.262 44.826 45.100 -0.019 0.000 1.031 82 G HN 0.328 nan 8.290 nan 0.000 0.511 83 L N -0.211 120.995 121.223 -0.029 0.000 2.591 83 L HA 0.347 4.688 4.340 0.001 0.000 0.228 83 L C 2.060 178.937 176.870 0.013 0.000 1.133 83 L CA 0.472 55.306 54.840 -0.009 0.000 0.880 83 L CB 0.026 42.066 42.059 -0.031 0.000 1.033 83 L HN 0.646 nan 8.230 nan 0.000 0.450 84 A N 0.716 123.541 122.820 0.008 0.000 2.526 84 A HA 0.353 4.673 4.320 0.001 0.000 0.267 84 A C 1.471 179.066 177.584 0.018 0.000 1.095 84 A CA 0.827 52.872 52.037 0.014 0.000 0.775 84 A CB -0.579 18.426 19.000 0.009 0.000 1.036 84 A HN 0.604 nan 8.150 nan 0.000 0.510 85 G N 2.405 111.219 108.800 0.024 0.000 2.225 85 G HA2 -0.263 3.697 3.960 0.001 0.000 0.254 85 G HA3 -0.263 3.697 3.960 0.001 0.000 0.254 85 G C 0.488 175.404 174.900 0.026 0.000 0.988 85 G CA 0.542 45.656 45.100 0.023 0.000 0.625 85 G HN 0.894 nan 8.290 nan 0.000 0.527 86 R N 1.153 121.671 120.500 0.031 0.000 2.340 86 R HA 0.451 4.791 4.340 0.001 0.000 0.300 86 R C 0.536 176.860 176.300 0.039 0.000 1.069 86 R CA -0.350 55.770 56.100 0.033 0.000 0.984 86 R CB 0.564 30.885 30.300 0.034 0.000 1.003 86 R HN 0.258 nan 8.270 nan 0.000 0.459 87 K N 1.796 122.214 120.400 0.029 0.000 2.448 87 K HA 0.179 4.500 4.320 0.001 0.000 0.278 87 K C -0.617 176.004 176.600 0.035 0.000 1.009 87 K CA 0.094 56.398 56.287 0.028 0.000 0.995 87 K CB 0.797 33.299 32.500 0.004 0.000 0.917 87 K HN 0.178 nan 8.250 nan 0.000 0.481 88 V N 1.191 121.148 119.914 0.072 0.000 2.932 88 V HA 0.629 4.749 4.120 0.001 0.000 0.307 88 V C -1.014 175.185 176.094 0.176 0.000 1.147 88 V CA -0.884 61.489 62.300 0.122 0.000 0.951 88 V CB 1.948 33.903 31.823 0.220 0.000 1.031 88 V HN 0.966 nan 8.190 nan 0.000 0.426 89 A N 2.772 125.731 122.820 0.232 0.000 2.532 89 A HA 1.089 5.409 4.320 0.001 0.000 0.290 89 A C -0.789 177.089 177.584 0.490 0.000 1.143 89 A CA -0.207 52.045 52.037 0.359 0.000 0.728 89 A CB 2.127 21.328 19.000 0.336 0.000 1.317 89 A HN 1.904 nan 8.150 nan 0.000 0.414 90 A N -0.097 123.024 122.820 0.501 0.000 2.475 90 A HA 0.924 5.244 4.320 0.001 0.000 0.301 90 A C -0.945 176.680 177.584 0.068 0.000 1.059 90 A CA -0.422 51.787 52.037 0.286 0.000 0.710 90 A CB 0.854 19.947 19.000 0.156 0.000 1.288 90 A HN 2.006 nan 8.150 nan 0.000 0.408 91 F N -1.133 118.711 119.950 -0.176 0.000 2.662 91 F HA 0.966 5.493 4.527 0.000 0.000 0.312 91 F C -0.334 175.305 175.800 -0.268 0.000 1.113 91 F CA -0.797 56.974 58.000 -0.382 0.000 0.951 91 F CB 1.417 40.146 39.000 -0.452 0.000 1.344 91 F HN 1.353 nan 8.300 nan 0.000 0.462 92 A N 0.760 123.481 122.820 -0.164 0.000 2.597 92 A HA 0.656 4.977 4.320 0.001 0.000 0.292 92 A C -1.544 175.925 177.584 -0.192 0.000 1.057 92 A CA -0.375 51.517 52.037 -0.241 0.000 0.674 92 A CB 1.119 19.897 19.000 -0.369 0.000 1.278 92 A HN 1.219 nan 8.150 nan 0.000 0.416 93 S N -0.526 115.072 115.700 -0.169 0.000 2.608 93 S HA 0.860 5.331 4.470 0.001 0.000 0.291 93 S C 0.293 174.725 174.600 -0.280 0.000 1.146 93 S CA 0.460 58.558 58.200 -0.170 0.000 1.043 93 S CB 1.272 64.425 63.200 -0.079 0.000 1.037 93 S HN 2.225 nan 8.310 nan 0.000 0.520 94 G N 1.609 110.256 108.800 -0.255 0.000 2.634 94 G HA2 0.454 4.414 3.960 0.001 0.000 0.309 94 G HA3 0.454 4.414 3.960 0.001 0.000 0.309 94 G C -2.160 172.783 174.900 0.073 0.000 1.299 94 G CA -0.446 44.504 45.100 -0.250 0.000 0.798 94 G HN 0.596 nan 8.290 nan 0.000 0.490 95 D N -0.601 119.917 120.400 0.197 0.000 2.696 95 D HA 0.315 4.956 4.640 0.001 0.000 0.251 95 D C 1.002 177.526 176.300 0.374 0.000 1.188 95 D CA -0.412 53.768 54.000 0.300 0.000 0.876 95 D CB 2.475 43.456 40.800 0.303 0.000 1.334 95 D HN 0.359 nan 8.370 nan 0.000 0.540 96 Q N 1.572 121.407 119.800 0.059 0.000 2.226 96 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 96 Q C 0.686 176.635 176.000 -0.085 0.000 0.975 96 Q CA 0.992 56.638 55.803 -0.262 0.000 0.866 96 Q CB 0.375 28.819 28.738 -0.489 0.000 0.915 96 Q HN 0.585 nan 8.270 nan 0.000 0.440 97 E N -0.352 119.825 120.200 -0.038 0.000 2.516 97 E HA -0.071 4.279 4.350 0.001 0.000 0.199 97 E C -0.479 175.964 176.600 -0.262 0.000 1.069 97 E CA 0.283 56.596 56.400 -0.144 0.000 0.876 97 E CB 0.152 29.746 29.700 -0.177 0.000 0.843 97 E HN 0.290 nan 8.360 nan 0.000 0.530 98 Y N 0.051 120.331 120.300 -0.034 0.000 2.534 98 Y HA 0.129 4.680 4.550 0.001 0.000 0.329 98 Y C 1.453 177.325 175.900 -0.047 0.000 1.154 98 Y CA -0.692 57.389 58.100 -0.031 0.000 1.192 98 Y CB 1.094 39.540 38.460 -0.023 0.000 1.275 98 Y HN -0.189 nan 8.280 nan 0.000 0.491 99 E N -0.323 119.916 120.200 0.065 0.000 2.299 99 E HA -0.056 4.294 4.350 0.001 0.000 0.193 99 E C -0.360 176.049 176.600 -0.319 0.000 0.998 99 E CA 0.449 56.746 56.400 -0.171 0.000 0.851 99 E CB 0.214 29.744 29.700 -0.283 0.000 0.795 99 E HN 0.582 nan 8.360 nan 0.000 0.492 100 H N 0.065 119.187 119.070 0.088 0.000 2.328 100 H HA 0.059 4.616 4.556 0.001 0.000 0.230 100 H C -0.929 174.427 175.328 0.047 0.000 1.481 100 H CA -0.602 55.471 56.048 0.042 0.000 1.306 100 H CB -0.572 29.181 29.762 -0.015 0.000 1.531 100 H HN 0.087 nan 8.280 nan 0.000 0.533 101 F N 2.025 121.981 119.950 0.010 0.000 2.539 101 F HA -0.054 4.474 4.527 0.001 0.000 0.393 101 F C 0.780 176.548 175.800 -0.053 0.000 1.032 101 F CA -0.181 57.803 58.000 -0.028 0.000 1.120 101 F CB -0.169 38.813 39.000 -0.030 0.000 1.014 101 F HN 0.594 nan 8.300 nan 0.000 0.546 102 C N 4.314 123.278 119.300 -0.561 0.000 4.114 102 C HA -0.212 4.249 4.460 0.001 0.000 0.300 102 C C 2.106 176.915 174.990 -0.302 0.000 1.423 102 C CA 0.563 59.264 59.018 -0.528 0.000 2.034 102 C CB -2.606 24.699 27.740 -0.726 0.000 1.299 102 C HN 1.158 nan 8.230 nan 0.000 0.727 103 G N -0.122 108.564 108.800 -0.191 0.000 2.470 103 G HA2 0.110 4.070 3.960 0.001 0.000 0.220 103 G HA3 0.110 4.070 3.960 0.001 0.000 0.220 103 G C 1.530 176.298 174.900 -0.219 0.000 1.121 103 G CA 0.843 45.864 45.100 -0.132 0.000 0.766 103 G HN 1.085 nan 8.290 nan 0.000 0.553 104 A N 0.073 122.712 122.820 -0.302 0.000 2.015 104 A HA 0.159 4.479 4.320 0.001 0.000 0.219 104 A C 2.525 179.887 177.584 -0.371 0.000 1.163 104 A CA 1.441 53.235 52.037 -0.405 0.000 0.646 104 A CB -0.300 18.408 19.000 -0.486 0.000 0.806 104 A HN 0.227 nan 8.150 nan 0.000 0.448 105 V N 1.089 120.828 119.914 -0.291 0.000 2.270 105 V HA -0.132 3.988 4.120 0.001 0.000 0.245 105 V C -0.201 175.826 176.094 -0.112 0.000 1.043 105 V CA 2.406 64.580 62.300 -0.210 0.000 1.014 105 V CB -1.275 30.428 31.823 -0.200 0.000 0.645 105 V HN 0.438 nan 8.190 nan 0.000 0.447 106 P HA -0.099 nan 4.420 nan 0.000 0.221 106 P C 1.480 178.757 177.300 -0.040 0.000 1.150 106 P CA 1.871 64.950 63.100 -0.034 0.000 0.800 106 P CB -0.015 31.671 31.700 -0.023 0.000 0.787 107 A N 0.060 122.806 122.820 -0.122 0.000 1.930 107 A HA -0.108 4.212 4.320 0.001 0.000 0.217 107 A C 2.318 179.847 177.584 -0.091 0.000 1.175 107 A CA 1.104 53.051 52.037 -0.151 0.000 0.627 107 A CB -1.414 17.379 19.000 -0.346 0.000 0.815 107 A HN 0.101 nan 8.150 nan 0.000 0.443 108 I N -0.504 119.972 120.570 -0.156 0.000 2.202 108 I HA -0.243 3.927 4.170 0.001 0.000 0.242 108 I C 2.481 178.728 176.117 0.217 0.000 1.091 108 I CA 1.542 62.867 61.300 0.042 0.000 1.368 108 I CB -0.503 37.496 38.000 -0.001 0.000 1.058 108 I HN 0.404 nan 8.210 nan 0.000 0.410 109 E N 0.655 120.942 120.200 0.144 0.000 2.058 109 E HA -0.276 4.074 4.350 0.001 0.000 0.194 109 E C 2.086 178.781 176.600 0.158 0.000 0.997 109 E CA 1.512 58.013 56.400 0.168 0.000 0.801 109 E CB -0.039 29.733 29.700 0.119 0.000 0.746 109 E HN 0.397 nan 8.360 nan 0.000 0.450 110 E N 0.179 120.454 120.200 0.126 0.000 2.072 110 E HA -0.147 4.203 4.350 0.001 0.000 0.191 110 E C 1.961 178.645 176.600 0.139 0.000 0.985 110 E CA 0.810 57.277 56.400 0.113 0.000 0.801 110 E CB 0.012 29.761 29.700 0.082 0.000 0.750 110 E HN -0.062 nan 8.360 nan 0.000 0.452 111 R N 0.307 120.924 120.500 0.195 0.000 2.148 111 R HA 0.059 4.399 4.340 0.001 0.000 0.227 111 R C 1.780 178.224 176.300 0.239 0.000 1.103 111 R CA 1.326 57.537 56.100 0.185 0.000 0.983 111 R CB -0.460 29.931 30.300 0.151 0.000 0.874 111 R HN 0.178 nan 8.270 nan 0.000 0.451 112 A N 0.245 123.247 122.820 0.303 0.000 1.930 112 A HA -0.066 4.255 4.320 0.001 0.000 0.215 112 A C 1.846 179.522 177.584 0.154 0.000 1.176 112 A CA 1.255 53.445 52.037 0.255 0.000 0.632 112 A CB -0.224 18.960 19.000 0.308 0.000 0.819 112 A HN 0.322 nan 8.150 nan 0.000 0.445 113 K N 0.008 120.492 120.400 0.139 0.000 2.057 113 K HA -0.124 4.196 4.320 0.001 0.000 0.206 113 K C 1.756 178.401 176.600 0.074 0.000 1.050 113 K CA 1.541 57.886 56.287 0.098 0.000 0.935 113 K CB -0.196 32.357 32.500 0.089 0.000 0.715 113 K HN 0.566 nan 8.250 nan 0.000 0.439 114 E N 0.657 120.901 120.200 0.073 0.000 2.331 114 E HA -0.158 4.193 4.350 0.001 0.000 0.199 114 E C 1.299 177.924 176.600 0.042 0.000 1.008 114 E CA 0.773 57.203 56.400 0.051 0.000 0.843 114 E CB -0.005 29.722 29.700 0.045 0.000 0.761 114 E HN 0.265 nan 8.360 nan 0.000 0.507 115 L N -1.246 120.008 121.223 0.052 0.000 2.640 115 L HA 0.266 4.606 4.340 0.001 0.000 0.230 115 L C 1.277 178.165 176.870 0.029 0.000 1.123 115 L CA 0.246 55.107 54.840 0.034 0.000 0.900 115 L CB 0.681 42.760 42.059 0.032 0.000 1.146 115 L HN 0.298 nan 8.230 nan 0.000 0.484 116 G N -0.205 108.618 108.800 0.038 0.000 2.211 116 G HA2 -0.197 3.763 3.960 0.001 0.000 0.201 116 G HA3 -0.197 3.763 3.960 0.001 0.000 0.201 116 G C 0.422 175.348 174.900 0.043 0.000 0.997 116 G CA -0.166 44.954 45.100 0.034 0.000 0.652 116 G HN 0.385 nan 8.290 nan 0.000 0.500 117 A N 0.281 123.136 122.820 0.058 0.000 2.425 117 A HA 0.636 4.957 4.320 0.001 0.000 0.242 117 A C 0.588 178.214 177.584 0.072 0.000 1.077 117 A CA 1.317 53.398 52.037 0.072 0.000 0.781 117 A CB 0.324 19.388 19.000 0.108 0.000 1.020 117 A HN 0.781 nan 8.150 nan 0.000 0.494 118 T N 3.099 117.693 114.554 0.067 0.000 2.758 118 T HA 0.410 4.760 4.350 0.001 0.000 0.285 118 T C -0.142 174.603 174.700 0.075 0.000 0.981 118 T CA -0.236 61.901 62.100 0.061 0.000 0.965 118 T CB 0.419 69.312 68.868 0.042 0.000 0.927 118 T HN 0.361 nan 8.240 nan 0.000 0.448 119 I N 5.492 126.111 120.570 0.083 0.000 2.308 119 I HA 0.176 4.346 4.170 0.001 0.000 0.293 119 I C 1.508 177.670 176.117 0.075 0.000 1.078 119 I CA -0.798 60.562 61.300 0.100 0.000 1.292 119 I CB -0.045 38.023 38.000 0.114 0.000 1.423 119 I HN 0.721 nan 8.210 nan 0.000 0.493 120 I N 2.459 123.066 120.570 0.061 0.000 3.684 120 I HA 0.525 4.695 4.170 0.001 0.000 0.304 120 I C 0.662 176.782 176.117 0.005 0.000 1.278 120 I CA 0.061 61.373 61.300 0.020 0.000 1.272 120 I CB 0.103 38.095 38.000 -0.013 0.000 1.029 120 I HN 0.485 nan 8.210 nan 0.000 0.458 121 A N 1.041 123.891 122.820 0.050 0.000 2.608 121 A HA 0.391 4.711 4.320 0.001 0.000 0.292 121 A C -0.894 176.801 177.584 0.184 0.000 1.066 121 A CA -0.624 51.448 52.037 0.059 0.000 0.676 121 A CB 0.921 19.863 19.000 -0.098 0.000 1.277 121 A HN 0.286 nan 8.150 nan 0.000 0.413 122 E N 1.062 121.377 120.200 0.191 0.000 2.376 122 E HA 0.353 4.703 4.350 0.001 0.000 0.266 122 E C 0.789 177.579 176.600 0.316 0.000 1.009 122 E CA 0.261 56.785 56.400 0.206 0.000 0.902 122 E CB 0.585 30.376 29.700 0.151 0.000 0.972 122 E HN 0.992 nan 8.360 nan 0.000 0.439 123 G N 3.788 112.704 108.800 0.193 0.000 2.391 123 G HA2 0.069 4.030 3.960 0.001 0.000 0.234 123 G HA3 0.069 4.030 3.960 0.001 0.000 0.234 123 G C -0.406 174.428 174.900 -0.111 0.000 1.284 123 G CA -0.466 44.680 45.100 0.076 0.000 0.873 123 G HN 0.459 nan 8.290 nan 0.000 0.549 124 L N 1.685 122.608 121.223 -0.500 0.000 2.278 124 L HA 0.445 4.785 4.340 0.001 0.000 0.287 124 L C 0.148 176.844 176.870 -0.290 0.000 1.072 124 L CA -0.170 54.354 54.840 -0.528 0.000 0.819 124 L CB 0.416 41.852 42.059 -1.038 0.000 1.176 124 L HN 0.432 nan 8.230 nan 0.000 0.435 125 K N 7.856 128.152 120.400 -0.173 0.000 2.483 125 K HA 0.603 4.924 4.320 0.001 0.000 0.256 125 K C -0.666 175.898 176.600 -0.060 0.000 0.961 125 K CA -0.393 55.767 56.287 -0.211 0.000 0.873 125 K CB 1.558 33.969 32.500 -0.147 0.000 1.107 125 K HN 0.777 nan 8.250 nan 0.000 0.432 126 M N -0.487 119.041 119.600 -0.121 0.000 3.223 126 M HA 0.532 5.013 4.480 0.001 0.000 0.282 126 M C -1.404 174.964 176.300 0.114 0.000 1.346 126 M CA -0.979 54.376 55.300 0.092 0.000 0.789 126 M CB 1.823 34.443 32.600 0.035 0.000 1.724 126 M HN 0.175 nan 8.290 nan 0.000 0.447 127 E N -0.101 120.188 120.200 0.149 0.000 2.336 127 E HA 0.692 5.043 4.350 0.001 0.000 0.267 127 E C -0.190 176.439 176.600 0.047 0.000 0.906 127 E CA -0.415 56.056 56.400 0.118 0.000 0.781 127 E CB 2.127 31.922 29.700 0.158 0.000 1.261 127 E HN 1.065 nan 8.360 nan 0.000 0.436 128 G N 1.932 110.748 108.800 0.027 0.000 2.641 128 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 128 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 128 G C -0.308 174.597 174.900 0.009 0.000 1.315 128 G CA 0.248 45.359 45.100 0.018 0.000 0.907 128 G HN 0.718 nan 8.290 nan 0.000 0.572 129 D N -0.336 120.069 120.400 0.009 0.000 2.440 129 D HA 0.641 5.282 4.640 0.001 0.000 0.269 129 D C 1.714 178.012 176.300 -0.005 0.000 1.249 129 D CA 0.784 54.784 54.000 0.001 0.000 1.055 129 D CB -0.108 40.693 40.800 0.000 0.000 1.104 129 D HN 1.197 nan 8.370 nan 0.000 0.561 130 A N -0.169 122.642 122.820 -0.016 0.000 1.877 130 A HA -0.153 4.167 4.320 0.001 0.000 0.216 130 A C 2.140 179.718 177.584 -0.010 0.000 1.186 130 A CA 2.666 54.691 52.037 -0.020 0.000 0.620 130 A CB -1.381 17.598 19.000 -0.035 0.000 0.822 130 A HN 0.639 nan 8.150 nan 0.000 0.443 131 S N 0.495 116.191 115.700 -0.007 0.000 2.399 131 S HA -0.239 4.231 4.470 0.001 0.000 0.231 131 S C 1.735 176.336 174.600 0.003 0.000 1.022 131 S CA 1.663 59.861 58.200 -0.003 0.000 0.983 131 S CB -0.786 62.413 63.200 -0.002 0.000 0.803 131 S HN 0.632 nan 8.310 nan 0.000 0.480 132 N N 2.034 120.737 118.700 0.005 0.000 2.205 132 N HA -0.135 4.605 4.740 0.001 0.000 0.186 132 N C 0.001 175.518 175.510 0.012 0.000 1.015 132 N CA 1.651 54.706 53.050 0.010 0.000 0.862 132 N CB -0.150 38.345 38.487 0.014 0.000 0.986 132 N HN 0.483 nan 8.380 nan 0.000 0.429 133 D N -1.600 118.807 120.400 0.012 0.000 2.846 133 D HA 0.196 4.836 4.640 0.001 0.000 0.279 133 D C -2.197 174.111 176.300 0.013 0.000 1.222 133 D CA -1.467 52.543 54.000 0.016 0.000 0.769 133 D CB 0.777 41.593 40.800 0.025 0.000 1.299 133 D HN 0.091 nan 8.370 nan 0.000 0.537 134 P HA -0.097 nan 4.420 nan 0.000 0.222 134 P C 0.849 178.157 177.300 0.014 0.000 1.147 134 P CA 0.843 63.948 63.100 0.007 0.000 0.790 134 P CB 0.618 32.321 31.700 0.005 0.000 0.780 135 E N -0.347 119.864 120.200 0.018 0.000 2.318 135 E HA 0.056 4.406 4.350 0.001 0.000 0.193 135 E C 2.133 178.756 176.600 0.037 0.000 0.998 135 E CA 0.550 56.965 56.400 0.024 0.000 0.859 135 E CB -0.201 29.511 29.700 0.021 0.000 0.812 135 E HN 0.185 nan 8.360 nan 0.000 0.492 136 A N 0.908 123.752 122.820 0.039 0.000 1.930 136 A HA -0.072 4.248 4.320 0.001 0.000 0.215 136 A C 2.413 180.040 177.584 0.072 0.000 1.176 136 A CA 0.686 52.755 52.037 0.053 0.000 0.632 136 A CB -0.381 18.643 19.000 0.040 0.000 0.819 136 A HN 0.083 nan 8.150 nan 0.000 0.445 137 V N -0.059 119.882 119.914 0.045 0.000 2.358 137 V HA -0.215 3.905 4.120 0.001 0.000 0.246 137 V C 3.015 179.149 176.094 0.065 0.000 1.047 137 V CA 1.904 64.233 62.300 0.047 0.000 1.035 137 V CB -1.123 30.699 31.823 -0.001 0.000 0.658 137 V HN 0.586 nan 8.190 nan 0.000 0.452 138 A N -0.777 122.067 122.820 0.041 0.000 1.929 138 A HA -0.191 4.130 4.320 0.001 0.000 0.216 138 A C 2.546 180.152 177.584 0.037 0.000 1.176 138 A CA 1.963 54.016 52.037 0.026 0.000 0.628 138 A CB -0.717 18.293 19.000 0.016 0.000 0.816 138 A HN 0.464 nan 8.150 nan 0.000 0.444 139 S N -1.398 114.339 115.700 0.061 0.000 2.356 139 S HA -0.174 4.297 4.470 0.001 0.000 0.223 139 S C 1.773 176.435 174.600 0.102 0.000 1.032 139 S CA 1.741 59.984 58.200 0.071 0.000 1.005 139 S CB -0.506 62.743 63.200 0.082 0.000 0.867 139 S HN 0.563 nan 8.310 nan 0.000 0.449 140 F N 2.252 122.193 119.950 -0.014 0.000 2.146 140 F HA 0.129 4.657 4.527 0.001 0.000 0.298 140 F C 2.316 178.096 175.800 -0.033 0.000 1.096 140 F CA 1.071 59.062 58.000 -0.016 0.000 1.275 140 F CB -1.011 37.977 39.000 -0.020 0.000 1.008 140 F HN 0.263 nan 8.300 nan 0.000 0.480 141 A N 0.040 122.817 122.820 -0.072 0.000 1.877 141 A HA -0.259 4.062 4.320 0.001 0.000 0.216 141 A C 2.242 179.731 177.584 -0.159 0.000 1.186 141 A CA 1.817 53.756 52.037 -0.164 0.000 0.620 141 A CB -1.155 17.806 19.000 -0.066 0.000 0.822 141 A HN 0.569 nan 8.150 nan 0.000 0.443 142 E N -0.096 120.053 120.200 -0.085 0.000 2.065 142 E HA -0.302 4.048 4.350 0.001 0.000 0.201 142 E C 1.380 177.922 176.600 -0.097 0.000 1.016 142 E CA 1.786 58.148 56.400 -0.064 0.000 0.818 142 E CB -0.229 29.456 29.700 -0.025 0.000 0.749 142 E HN 0.559 nan 8.360 nan 0.000 0.453 143 D N -0.075 120.250 120.400 -0.125 0.000 2.117 143 D HA -0.139 4.501 4.640 0.001 0.000 0.197 143 D C 2.098 178.282 176.300 -0.193 0.000 0.987 143 D CA 1.117 55.037 54.000 -0.133 0.000 0.829 143 D CB -0.255 40.479 40.800 -0.110 0.000 0.961 143 D HN 0.141 nan 8.370 nan 0.000 0.460 144 V N 1.022 120.740 119.914 -0.327 0.000 2.358 144 V HA -0.182 3.939 4.120 0.001 0.000 0.246 144 V C 2.658 178.624 176.094 -0.213 0.000 1.047 144 V CA 0.926 63.038 62.300 -0.313 0.000 1.035 144 V CB -0.454 31.100 31.823 -0.447 0.000 0.658 144 V HN 0.193 nan 8.190 nan 0.000 0.452 145 L N -0.083 121.031 121.223 -0.181 0.000 2.043 145 L HA -0.203 4.137 4.340 0.001 0.000 0.212 145 L C 2.457 179.280 176.870 -0.077 0.000 1.075 145 L CA 1.364 56.131 54.840 -0.122 0.000 0.752 145 L CB -0.588 41.442 42.059 -0.049 0.000 0.891 145 L HN 0.284 nan 8.230 nan 0.000 0.432 146 K N -0.188 120.170 120.400 -0.069 0.000 2.574 146 K HA -0.066 4.255 4.320 0.001 0.000 0.193 146 K C 1.352 177.928 176.600 -0.040 0.000 1.035 146 K CA 0.718 56.982 56.287 -0.038 0.000 0.982 146 K CB -0.094 32.386 32.500 -0.034 0.000 0.795 146 K HN 0.410 nan 8.250 nan 0.000 0.491 147 Q N -0.108 119.651 119.800 -0.068 0.000 2.171 147 Q HA 0.282 4.623 4.340 0.001 0.000 0.218 147 Q C 0.559 176.517 176.000 -0.070 0.000 0.822 147 Q CA -0.031 55.738 55.803 -0.057 0.000 0.987 147 Q CB 0.720 29.422 28.738 -0.059 0.000 1.144 147 Q HN 0.226 nan 8.270 nan 0.000 0.494 148 L N 0.000 121.163 121.223 -0.101 0.000 2.949 148 L HA 0.000 4.340 4.340 0.001 0.000 0.249 148 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 148 L CB 0.000 41.746 42.059 -0.522 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502