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 1q4b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 0.000 174.588 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.043 0.000 0.593 3 K N 0.088 120.474 120.400 -0.024 0.000 2.365 3 K HA 0.195 4.513 4.320 -0.002 0.000 0.199 3 K C 1.233 177.828 176.600 -0.007 0.000 1.045 3 K CA 1.339 57.612 56.287 -0.022 0.000 0.962 3 K CB -0.253 32.232 32.500 -0.025 0.000 0.759 3 K HN 0.499 nan 8.250 nan 0.000 0.469 4 G N 0.823 109.639 108.800 0.026 0.000 2.727 4 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.207 4 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.207 4 G C 1.098 176.127 174.900 0.215 0.000 1.060 4 G CA -0.147 45.023 45.100 0.117 0.000 0.814 4 G HN 0.314 nan 8.290 nan 0.000 0.576 5 E N 0.803 121.071 120.200 0.112 0.000 2.085 5 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 5 E C 2.027 178.718 176.600 0.151 0.000 0.994 5 E CA 1.359 57.832 56.400 0.121 0.000 0.801 5 E CB -0.060 29.657 29.700 0.028 0.000 0.743 5 E HN 0.558 nan 8.360 nan 0.000 0.453 6 E N 0.056 120.295 120.200 0.066 0.000 2.265 6 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 6 E C 1.871 178.460 176.600 -0.018 0.000 0.996 6 E CA 0.608 57.020 56.400 0.021 0.000 0.832 6 E CB -0.013 29.674 29.700 -0.021 0.000 0.756 6 E HN 0.342 nan 8.360 nan 0.000 0.491 7 L N -0.305 120.883 121.223 -0.058 0.000 2.551 7 L HA -0.022 4.317 4.340 -0.002 0.000 0.228 7 L C 0.679 177.289 176.870 -0.433 0.000 1.153 7 L CA 0.318 54.952 54.840 -0.343 0.000 0.851 7 L CB 0.065 41.750 42.059 -0.624 0.000 0.959 7 L HN 0.147 nan 8.230 nan 0.000 0.451 8 F N -1.775 118.205 119.950 0.050 0.000 2.735 8 F HA 0.070 4.595 4.527 -0.002 0.000 0.308 8 F C 2.124 177.978 175.800 0.089 0.000 1.112 8 F CA 0.042 58.103 58.000 0.102 0.000 1.235 8 F CB -0.099 38.930 39.000 0.048 0.000 1.027 8 F HN -0.036 nan 8.300 nan 0.000 0.528 9 T N -2.611 112.039 114.554 0.160 0.000 2.995 9 T HA 0.221 4.570 4.350 -0.002 0.000 0.269 9 T C 1.217 175.986 174.700 0.115 0.000 1.091 9 T CA 0.878 63.045 62.100 0.111 0.000 1.128 9 T CB -0.170 68.735 68.868 0.061 0.000 0.891 9 T HN 0.205 nan 8.240 nan 0.000 0.492 10 G N 0.395 109.270 108.800 0.124 0.000 3.209 10 G HA2 0.568 4.526 3.960 -0.002 0.000 0.236 10 G HA3 0.568 4.526 3.960 -0.002 0.000 0.236 10 G C -1.134 173.871 174.900 0.174 0.000 1.329 10 G CA -0.764 44.414 45.100 0.131 0.000 1.015 10 G HN 0.214 nan 8.290 nan 0.000 0.571 11 V N 0.300 120.297 119.914 0.139 0.000 2.488 11 V HA 0.378 4.496 4.120 -0.002 0.000 0.277 11 V C -0.113 176.052 176.094 0.119 0.000 1.046 11 V CA -0.276 62.100 62.300 0.127 0.000 0.986 11 V CB 1.001 32.868 31.823 0.074 0.000 0.989 11 V HN 0.367 nan 8.190 nan 0.000 0.475 12 V N 7.912 127.920 119.914 0.156 0.000 2.448 12 V HA 0.409 4.527 4.120 -0.002 0.000 0.295 12 V C -2.166 173.971 176.094 0.071 0.000 1.025 12 V CA -1.881 60.529 62.300 0.184 0.000 0.859 12 V CB 2.135 34.209 31.823 0.418 0.000 0.988 12 V HN 0.738 nan 8.190 nan 0.000 0.431 13 P HA 0.355 nan 4.420 nan 0.000 0.271 13 P C -0.874 176.417 177.300 -0.015 0.000 1.216 13 P CA 0.072 63.166 63.100 -0.010 0.000 0.776 13 P CB 1.199 32.902 31.700 0.005 0.000 0.881 14 I N 2.725 123.244 120.570 -0.084 0.000 2.569 14 I HA 0.424 4.592 4.170 -0.002 0.000 0.296 14 I C -0.257 175.810 176.117 -0.083 0.000 1.028 14 I CA -1.061 60.192 61.300 -0.079 0.000 1.082 14 I CB 2.101 40.009 38.000 -0.154 0.000 1.264 14 I HN 0.176 nan 8.210 nan 0.000 0.429 15 L N 6.943 128.139 121.223 -0.046 0.000 2.410 15 L HA 0.681 5.019 4.340 -0.002 0.000 0.270 15 L C -1.261 175.608 176.870 -0.002 0.000 0.983 15 L CA -0.435 54.379 54.840 -0.043 0.000 0.822 15 L CB 1.956 43.999 42.059 -0.026 0.000 1.285 15 L HN 0.308 nan 8.230 nan 0.000 0.409 16 V N 4.120 124.039 119.914 0.008 0.000 2.540 16 V HA 0.675 4.793 4.120 -0.002 0.000 0.302 16 V C -0.870 175.280 176.094 0.093 0.000 1.035 16 V CA -0.610 61.748 62.300 0.098 0.000 0.873 16 V CB 1.845 33.797 31.823 0.215 0.000 0.992 16 V HN 0.694 nan 8.190 nan 0.000 0.428 17 E N 4.577 124.844 120.200 0.113 0.000 2.246 17 E HA 0.573 4.922 4.350 -0.002 0.000 0.266 17 E C -1.294 175.381 176.600 0.125 0.000 0.880 17 E CA -0.455 56.005 56.400 0.099 0.000 0.762 17 E CB 3.159 32.894 29.700 0.058 0.000 1.180 17 E HN 0.623 nan 8.360 nan 0.000 0.416 18 L N 2.165 123.472 121.223 0.141 0.000 2.408 18 L HA 0.531 4.870 4.340 -0.002 0.000 0.268 18 L C -1.408 175.452 176.870 -0.017 0.000 0.986 18 L CA -0.582 54.324 54.840 0.110 0.000 0.820 18 L CB 1.780 43.996 42.059 0.261 0.000 1.303 18 L HN 0.220 nan 8.230 nan 0.000 0.411 19 D N 3.557 123.890 120.400 -0.110 0.000 2.278 19 D HA 0.692 5.331 4.640 -0.002 0.000 0.245 19 D C -0.400 175.654 176.300 -0.410 0.000 1.052 19 D CA -0.025 53.836 54.000 -0.232 0.000 0.834 19 D CB 2.266 42.981 40.800 -0.142 0.000 1.194 19 D HN 0.770 nan 8.370 nan 0.000 0.481 20 G N 0.447 108.759 108.800 -0.812 0.000 2.619 20 G HA2 0.493 4.451 3.960 -0.002 0.000 0.296 20 G HA3 0.493 4.451 3.960 -0.002 0.000 0.296 20 G C -1.574 172.899 174.900 -0.711 0.000 1.334 20 G CA -0.504 44.017 45.100 -0.966 0.000 0.934 20 G HN 0.295 nan 8.290 nan 0.000 0.476 21 D N 0.338 120.565 120.400 -0.288 0.000 2.616 21 D HA 0.372 5.010 4.640 -0.002 0.000 0.238 21 D C -1.276 175.068 176.300 0.073 0.000 1.354 21 D CA -0.236 53.741 54.000 -0.038 0.000 0.970 21 D CB 1.932 42.706 40.800 -0.043 0.000 1.369 21 D HN 0.174 nan 8.370 nan 0.000 0.585 22 V N 4.677 124.705 119.914 0.190 0.000 2.350 22 V HA 0.290 4.409 4.120 -0.002 0.000 0.285 22 V C 0.367 176.587 176.094 0.211 0.000 1.014 22 V CA -0.731 61.651 62.300 0.136 0.000 0.831 22 V CB 1.015 32.809 31.823 -0.048 0.000 1.000 22 V HN 0.680 nan 8.190 nan 0.000 0.433 23 N N 4.211 123.047 118.700 0.227 0.000 2.708 23 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 23 N C 1.165 176.755 175.510 0.134 0.000 1.097 23 N CA 1.846 55.029 53.050 0.222 0.000 0.710 23 N CB -1.011 37.649 38.487 0.288 0.000 1.032 23 N HN 1.392 nan 8.380 nan 0.000 0.551 24 G N -2.279 106.567 108.800 0.077 0.000 2.217 24 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.246 24 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.246 24 G C -0.168 174.680 174.900 -0.087 0.000 0.990 24 G CA 0.310 45.389 45.100 -0.034 0.000 0.627 24 G HN 0.673 nan 8.290 nan 0.000 0.522 25 H N 1.802 120.902 119.070 0.050 0.000 2.934 25 H HA 0.522 5.077 4.556 -0.003 0.000 0.273 25 H C 0.571 175.999 175.328 0.167 0.000 1.121 25 H CA 0.332 56.422 56.048 0.069 0.000 1.451 25 H CB 0.590 30.362 29.762 0.016 0.000 1.469 25 H HN 0.284 nan 8.280 nan 0.000 0.476 26 K N 3.948 124.470 120.400 0.202 0.000 2.143 26 K HA 0.439 4.758 4.320 -0.002 0.000 0.272 26 K C -0.841 175.921 176.600 0.269 0.000 1.001 26 K CA -0.618 55.758 56.287 0.149 0.000 0.915 26 K CB 1.177 33.695 32.500 0.031 0.000 1.047 26 K HN 0.475 nan 8.250 nan 0.000 0.458 27 F N -2.314 117.624 119.950 -0.020 0.000 2.713 27 F HA 0.575 5.100 4.527 -0.003 0.000 0.311 27 F C -1.138 174.660 175.800 -0.004 0.000 1.141 27 F CA -1.003 56.987 58.000 -0.017 0.000 0.939 27 F CB 1.298 40.268 39.000 -0.051 0.000 1.325 27 F HN 0.254 nan 8.300 nan 0.000 0.453 28 S N 0.651 116.436 115.700 0.142 0.000 2.569 28 S HA 0.875 5.344 4.470 -0.002 0.000 0.280 28 S C -1.518 173.215 174.600 0.222 0.000 1.111 28 S CA -0.765 57.478 58.200 0.071 0.000 0.887 28 S CB 2.232 65.457 63.200 0.041 0.000 1.095 28 S HN 0.665 nan 8.310 nan 0.000 0.476 29 V N 1.731 121.780 119.914 0.225 0.000 2.760 29 V HA 0.626 4.744 4.120 -0.002 0.000 0.309 29 V C -0.639 175.575 176.094 0.200 0.000 1.077 29 V CA -0.589 61.887 62.300 0.293 0.000 0.910 29 V CB 2.273 34.364 31.823 0.447 0.000 1.008 29 V HN 0.841 nan 8.190 nan 0.000 0.424 30 S N 1.954 117.754 115.700 0.166 0.000 2.473 30 S HA 0.858 5.327 4.470 -0.002 0.000 0.307 30 S C 0.095 174.712 174.600 0.028 0.000 1.094 30 S CA -0.441 57.809 58.200 0.084 0.000 1.070 30 S CB 1.832 65.061 63.200 0.049 0.000 1.019 30 S HN 1.152 nan 8.310 nan 0.000 0.480 31 G N 1.686 110.448 108.800 -0.064 0.000 2.571 31 G HA2 0.719 4.677 3.960 -0.002 0.000 0.304 31 G HA3 0.719 4.677 3.960 -0.002 0.000 0.304 31 G C -1.553 173.149 174.900 -0.329 0.000 1.314 31 G CA -0.670 44.209 45.100 -0.369 0.000 0.975 31 G HN 0.586 nan 8.290 nan 0.000 0.485 32 E N -0.466 119.488 120.200 -0.410 0.000 2.383 32 E HA 0.721 5.069 4.350 -0.002 0.000 0.275 32 E C -0.025 176.384 176.600 -0.319 0.000 0.918 32 E CA -0.765 55.468 56.400 -0.278 0.000 0.764 32 E CB 2.753 32.342 29.700 -0.186 0.000 1.252 32 E HN 0.942 nan 8.360 nan 0.000 0.449 33 G N 1.168 109.822 108.800 -0.243 0.000 2.441 33 G HA2 0.370 4.328 3.960 -0.002 0.000 0.225 33 G HA3 0.370 4.328 3.960 -0.002 0.000 0.225 33 G C -1.675 173.103 174.900 -0.203 0.000 1.200 33 G CA -0.524 44.435 45.100 -0.235 0.000 0.947 33 G HN 0.609 nan 8.290 nan 0.000 0.484 34 E N -1.431 118.628 120.200 -0.236 0.000 2.407 34 E HA 0.604 4.952 4.350 -0.002 0.000 0.279 34 E C -0.647 175.726 176.600 -0.379 0.000 1.012 34 E CA -0.848 55.403 56.400 -0.248 0.000 0.800 34 E CB 1.687 31.301 29.700 -0.143 0.000 1.276 34 E HN 1.327 nan 8.360 nan 0.000 0.452 35 G N 0.430 108.916 108.800 -0.524 0.000 2.571 35 G HA2 0.482 4.440 3.960 -0.002 0.000 0.304 35 G HA3 0.482 4.440 3.960 -0.002 0.000 0.304 35 G C -1.575 173.272 174.900 -0.089 0.000 1.314 35 G CA -0.478 44.212 45.100 -0.683 0.000 0.975 35 G HN 0.414 nan 8.290 nan 0.000 0.485 36 D N 1.301 121.772 120.400 0.118 0.000 2.378 36 D HA 0.448 5.086 4.640 -0.002 0.000 0.265 36 D C 1.224 177.733 176.300 0.348 0.000 1.229 36 D CA -0.111 54.066 54.000 0.296 0.000 0.914 36 D CB 1.299 42.287 40.800 0.313 0.000 1.140 36 D HN 0.374 nan 8.370 nan 0.000 0.516 37 A N 1.905 124.991 122.820 0.443 0.000 2.024 37 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 37 A C 2.020 179.673 177.584 0.116 0.000 1.164 37 A CA 1.593 53.815 52.037 0.308 0.000 0.643 37 A CB -0.334 18.825 19.000 0.265 0.000 0.806 37 A HN 0.505 nan 8.150 nan 0.000 0.451 38 T N -1.216 113.338 114.554 0.002 0.000 2.778 38 T HA -0.173 4.175 4.350 -0.002 0.000 0.269 38 T C 0.909 175.289 174.700 -0.532 0.000 1.050 38 T CA 1.874 63.777 62.100 -0.329 0.000 1.137 38 T CB -0.398 68.128 68.868 -0.571 0.000 0.860 38 T HN 0.693 nan 8.240 nan 0.000 0.468 39 Y N -0.358 120.033 120.300 0.151 0.000 2.584 39 Y HA 0.470 5.018 4.550 -0.002 0.000 0.254 39 Y C 1.644 177.669 175.900 0.208 0.000 1.177 39 Y CA -0.750 57.447 58.100 0.162 0.000 1.216 39 Y CB -0.063 38.501 38.460 0.173 0.000 1.172 39 Y HN 0.197 nan 8.280 nan 0.000 0.529 40 G N 1.398 110.339 108.800 0.235 0.000 2.258 40 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.274 40 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.274 40 G C 0.213 175.230 174.900 0.195 0.000 1.021 40 G CA 0.531 45.756 45.100 0.209 0.000 0.798 40 G HN 0.382 nan 8.290 nan 0.000 0.507 41 K N -0.304 120.199 120.400 0.172 0.000 2.185 41 K HA 0.738 5.056 4.320 -0.002 0.000 0.269 41 K C -0.090 176.401 176.600 -0.182 0.000 0.987 41 K CA -0.856 55.373 56.287 -0.097 0.000 0.865 41 K CB 0.593 33.108 32.500 0.025 0.000 1.090 41 K HN 0.163 nan 8.250 nan 0.000 0.450 42 L N 3.160 124.186 121.223 -0.330 0.000 2.385 42 L HA 0.444 4.783 4.340 -0.002 0.000 0.273 42 L C -0.703 175.991 176.870 -0.292 0.000 0.990 42 L CA -0.816 53.848 54.840 -0.293 0.000 0.821 42 L CB 2.340 44.274 42.059 -0.208 0.000 1.279 42 L HN 0.779 nan 8.230 nan 0.000 0.412 43 T N 1.383 115.787 114.554 -0.250 0.000 2.890 43 T HA 0.808 5.157 4.350 -0.002 0.000 0.295 43 T C -0.792 173.776 174.700 -0.220 0.000 0.993 43 T CA -0.607 61.370 62.100 -0.205 0.000 0.979 43 T CB 1.195 69.961 68.868 -0.169 0.000 0.967 43 T HN 0.274 nan 8.240 nan 0.000 0.441 44 L N 1.624 122.713 121.223 -0.223 0.000 2.424 44 L HA 0.703 5.041 4.340 -0.002 0.000 0.258 44 L C -0.599 176.003 176.870 -0.446 0.000 0.995 44 L CA -0.945 53.663 54.840 -0.388 0.000 0.821 44 L CB 2.748 44.494 42.059 -0.522 0.000 1.383 44 L HN 0.670 nan 8.230 nan 0.000 0.410 45 K N 1.409 121.452 120.400 -0.595 0.000 2.426 45 K HA 0.665 4.983 4.320 -0.002 0.000 0.254 45 K C -1.839 174.370 176.600 -0.652 0.000 0.936 45 K CA -0.396 55.627 56.287 -0.440 0.000 0.801 45 K CB 1.129 33.492 32.500 -0.228 0.000 1.139 45 K HN 0.358 nan 8.250 nan 0.000 0.424 46 F N 4.401 124.228 119.950 -0.205 0.000 2.480 46 F HA 0.535 5.061 4.527 -0.002 0.000 0.329 46 F C 0.104 175.847 175.800 -0.095 0.000 1.091 46 F CA -0.824 57.048 58.000 -0.214 0.000 0.972 46 F CB 1.411 40.211 39.000 -0.334 0.000 1.150 46 F HN 0.219 nan 8.300 nan 0.000 0.467 47 I N 2.282 122.996 120.570 0.239 0.000 2.498 47 I HA 0.237 4.406 4.170 -0.002 0.000 0.290 47 I C -0.969 175.400 176.117 0.420 0.000 1.032 47 I CA -0.762 60.710 61.300 0.288 0.000 1.073 47 I CB 1.914 39.996 38.000 0.137 0.000 1.251 47 I HN 0.591 nan 8.210 nan 0.000 0.426 48 C N 5.194 124.807 119.300 0.522 0.000 2.464 48 C HA 0.222 4.680 4.460 -0.002 0.000 0.370 48 C C 1.792 176.928 174.990 0.243 0.000 1.267 48 C CA -0.077 59.171 59.018 0.382 0.000 1.781 48 C CB -0.570 27.348 27.740 0.297 0.000 2.431 48 C HN 0.962 nan 8.230 nan 0.000 0.556 49 T N 0.753 115.424 114.554 0.195 0.000 3.129 49 T HA -0.027 4.322 4.350 -0.002 0.000 0.251 49 T C 1.097 175.863 174.700 0.109 0.000 1.117 49 T CA 1.063 63.242 62.100 0.131 0.000 1.034 49 T CB -0.368 68.562 68.868 0.103 0.000 0.968 49 T HN 0.840 nan 8.240 nan 0.000 0.526 50 T N -2.142 112.488 114.554 0.127 0.000 3.092 50 T HA 0.635 4.983 4.350 -0.002 0.000 0.258 50 T C 1.262 176.019 174.700 0.094 0.000 1.031 50 T CA 0.071 62.234 62.100 0.105 0.000 0.925 50 T CB 0.242 69.185 68.868 0.124 0.000 1.036 50 T HN 0.808 nan 8.240 nan 0.000 0.544 51 G N 1.820 110.679 108.800 0.098 0.000 2.541 51 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.208 51 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.208 51 G C -1.393 173.553 174.900 0.076 0.000 1.191 51 G CA -0.960 44.186 45.100 0.078 0.000 1.217 51 G HN 0.467 nan 8.290 nan 0.000 0.566 52 K N 0.387 120.809 120.400 0.036 0.000 2.205 52 K HA 0.558 4.877 4.320 -0.002 0.000 0.279 52 K C -0.296 176.256 176.600 -0.081 0.000 1.027 52 K CA -0.626 55.659 56.287 -0.003 0.000 0.932 52 K CB 2.066 34.545 32.500 -0.034 0.000 1.032 52 K HN 0.416 nan 8.250 nan 0.000 0.466 53 L N 6.129 127.248 121.223 -0.173 0.000 2.410 53 L HA 0.081 4.419 4.340 -0.002 0.000 0.273 53 L C -1.494 175.143 176.870 -0.388 0.000 1.144 53 L CA -1.126 53.441 54.840 -0.454 0.000 0.863 53 L CB 0.620 42.178 42.059 -0.836 0.000 1.140 53 L HN 0.560 nan 8.230 nan 0.000 0.463 54 P HA -0.024 nan 4.420 nan 0.000 0.241 54 P C -0.183 176.782 177.300 -0.557 0.000 1.191 54 P CA 0.591 63.447 63.100 -0.407 0.000 0.771 54 P CB 0.103 31.557 31.700 -0.410 0.000 0.929 55 V N -5.044 114.465 119.914 -0.674 0.000 3.126 55 V HA 0.708 4.826 4.120 -0.002 0.000 0.314 55 V C -3.154 172.629 176.094 -0.518 0.000 1.138 55 V CA -3.350 58.536 62.300 -0.689 0.000 1.034 55 V CB 1.216 32.679 31.823 -0.600 0.000 1.075 55 V HN -0.334 nan 8.190 nan 0.000 0.442 56 P HA 0.251 nan 4.420 nan 0.000 0.276 56 P C -0.223 177.028 177.300 -0.082 0.000 1.230 56 P CA 0.105 63.121 63.100 -0.141 0.000 0.776 56 P CB 0.493 32.124 31.700 -0.116 0.000 0.888 57 W N 4.245 125.599 121.300 0.090 0.000 2.321 57 W HA -0.142 4.517 4.660 -0.002 0.000 0.306 57 W C -0.695 175.888 176.519 0.108 0.000 1.217 57 W CA 1.487 58.916 57.345 0.140 0.000 1.257 57 W CB -2.361 27.280 29.460 0.301 0.000 1.145 57 W HN 0.553 nan 8.180 nan 0.000 0.509 58 P HA -0.190 nan 4.420 nan 0.000 0.219 58 P C 1.616 179.094 177.300 0.296 0.000 1.146 58 P CA 2.708 66.008 63.100 0.332 0.000 0.808 58 P CB -0.508 31.349 31.700 0.261 0.000 0.779 59 T N -3.760 110.818 114.554 0.039 0.000 3.051 59 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 59 T C 1.381 176.269 174.700 0.313 0.000 1.127 59 T CA 0.863 63.054 62.100 0.152 0.000 1.107 59 T CB -0.919 67.962 68.868 0.021 0.000 0.898 59 T HN 0.086 nan 8.240 nan 0.000 0.517 60 L N 0.152 121.418 121.223 0.070 0.000 2.693 60 L HA 0.295 4.633 4.340 -0.002 0.000 0.235 60 L C 2.357 178.960 176.870 -0.445 0.000 1.127 60 L CA -0.187 54.473 54.840 -0.300 0.000 0.914 60 L CB 0.035 41.659 42.059 -0.726 0.000 1.193 60 L HN 0.090 nan 8.230 nan 0.000 0.502 61 V N 0.684 120.572 119.914 -0.043 0.000 2.255 61 V HA -0.326 3.792 4.120 -0.002 0.000 0.247 61 V C 2.794 178.888 176.094 0.000 0.000 1.051 61 V CA 2.817 65.090 62.300 -0.045 0.000 1.018 61 V CB -0.861 30.834 31.823 -0.214 0.000 0.641 61 V HN 0.688 nan 8.190 nan 0.000 0.445 62 T N -3.249 111.388 114.554 0.139 0.000 2.881 62 T HA -0.201 4.148 4.350 -0.002 0.000 0.270 62 T C 1.712 176.520 174.700 0.179 0.000 1.068 62 T CA 1.950 64.172 62.100 0.203 0.000 1.131 62 T CB -0.622 68.485 68.868 0.398 0.000 0.871 62 T HN 0.471 nan 8.240 nan 0.000 0.479 63 T N 1.364 115.958 114.554 0.067 0.000 2.812 63 T HA 0.204 4.552 4.350 -0.002 0.000 0.264 63 T C 0.502 175.264 174.700 0.102 0.000 1.042 63 T CA 0.394 62.514 62.100 0.032 0.000 1.140 63 T CB -0.372 68.425 68.868 -0.118 0.000 0.870 63 T HN 0.285 nan 8.240 nan 0.000 0.445 69 Q N 0.495 120.223 119.800 -0.121 0.000 2.541 69 Q HA -0.081 4.258 4.340 -0.002 0.000 0.215 69 Q C 2.040 177.718 176.000 -0.537 0.000 0.977 69 Q CA 1.685 57.168 55.803 -0.534 0.000 0.934 69 Q CB -0.067 27.935 28.738 -1.226 0.000 0.988 69 Q HN 1.131 nan 8.270 nan 0.000 0.521 70 C N -1.624 117.503 119.300 -0.289 0.000 2.449 70 C HA 0.019 4.477 4.460 -0.002 0.000 0.283 70 C C 1.571 176.120 174.990 -0.735 0.000 1.453 70 C CA -0.335 58.413 59.018 -0.450 0.000 1.779 70 C CB -1.283 26.151 27.740 -0.510 0.000 1.779 70 C HN 0.252 nan 8.230 nan 0.000 0.546 71 F N 2.058 121.923 119.950 -0.142 0.000 2.765 71 F HA 0.225 4.751 4.527 -0.002 0.000 0.302 71 F C 1.522 177.309 175.800 -0.021 0.000 1.111 71 F CA -0.065 57.910 58.000 -0.041 0.000 1.359 71 F CB -0.471 38.551 39.000 0.037 0.000 1.097 71 F HN 0.038 nan 8.300 nan 0.000 0.577 72 S N 0.859 116.595 115.700 0.061 0.000 2.572 72 S HA 0.128 4.596 4.470 -0.002 0.000 0.279 72 S C 0.475 175.150 174.600 0.124 0.000 1.341 72 S CA -0.616 57.626 58.200 0.071 0.000 1.043 72 S CB 0.630 63.860 63.200 0.049 0.000 0.887 72 S HN 0.286 nan 8.310 nan 0.000 0.516 73 R N 2.073 122.610 120.500 0.061 0.000 2.210 73 R HA 0.195 4.534 4.340 -0.002 0.000 0.338 73 R C -1.626 174.667 176.300 -0.012 0.000 1.062 73 R CA -0.213 55.921 56.100 0.057 0.000 0.902 73 R CB 0.094 30.416 30.300 0.036 0.000 1.050 73 R HN 0.567 nan 8.270 nan 0.000 0.461 74 Y N 5.919 126.191 120.300 -0.047 0.000 2.341 74 Y HA 0.311 4.859 4.550 -0.003 0.000 0.340 74 Y C -1.695 174.144 175.900 -0.101 0.000 0.997 74 Y CA -2.259 55.794 58.100 -0.078 0.000 1.149 74 Y CB 1.359 39.776 38.460 -0.072 0.000 1.171 74 Y HN 0.620 nan 8.280 nan 0.000 0.494 75 P HA -0.106 nan 4.420 nan 0.000 0.267 75 P C 0.896 178.155 177.300 -0.067 0.000 1.200 75 P CA 0.175 63.229 63.100 -0.076 0.000 0.772 75 P CB 0.803 32.396 31.700 -0.178 0.000 0.855 76 D N 1.710 122.124 120.400 0.023 0.000 2.133 76 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 76 D C 1.307 177.624 176.300 0.029 0.000 0.997 76 D CA 1.372 55.393 54.000 0.035 0.000 0.840 76 D CB -0.059 40.779 40.800 0.063 0.000 0.947 76 D HN 0.605 nan 8.370 nan 0.000 0.452 77 H N -0.398 118.694 119.070 0.036 0.000 2.561 77 H HA -0.014 4.540 4.556 -0.002 0.000 0.278 77 H C 1.403 176.781 175.328 0.084 0.000 1.014 77 H CA 0.476 56.550 56.048 0.043 0.000 1.211 77 H CB -0.378 29.405 29.762 0.034 0.000 1.365 77 H HN 0.283 nan 8.280 nan 0.000 0.594 78 M N 1.198 120.591 119.600 -0.345 0.000 2.313 78 M HA 0.097 4.575 4.480 -0.002 0.000 0.273 78 M C 1.874 178.218 176.300 0.073 0.000 1.049 78 M CA -0.107 55.153 55.300 -0.068 0.000 1.004 78 M CB 0.561 33.034 32.600 -0.212 0.000 1.461 78 M HN 0.183 nan 8.290 nan 0.000 0.514 79 K N 1.488 121.877 120.400 -0.018 0.000 2.160 79 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 79 K C 1.618 178.111 176.600 -0.179 0.000 1.047 79 K CA 1.658 57.899 56.287 -0.077 0.000 0.930 79 K CB -0.624 31.840 32.500 -0.059 0.000 0.720 79 K HN 0.482 nan 8.250 nan 0.000 0.450 80 R N 0.410 120.769 120.500 -0.235 0.000 2.328 80 R HA -0.026 4.313 4.340 -0.002 0.000 0.207 80 R C 0.805 176.823 176.300 -0.470 0.000 1.056 80 R CA 0.987 56.877 56.100 -0.351 0.000 1.016 80 R CB -0.368 29.700 30.300 -0.386 0.000 0.872 80 R HN 0.410 nan 8.270 nan 0.000 0.471 81 H N -0.005 118.973 119.070 -0.153 0.000 2.549 81 H HA 0.103 4.658 4.556 -0.003 0.000 0.279 81 H C -0.342 174.822 175.328 -0.274 0.000 1.018 81 H CA -0.281 55.671 56.048 -0.160 0.000 1.175 81 H CB 0.356 29.982 29.762 -0.227 0.000 1.485 81 H HN 0.168 nan 8.280 nan 0.000 0.543 82 D N 1.058 121.187 120.400 -0.451 0.000 2.517 82 D HA -0.059 4.579 4.640 -0.002 0.000 0.220 82 D C 1.069 177.147 176.300 -0.371 0.000 1.158 82 D CA -0.451 53.080 54.000 -0.782 0.000 0.992 82 D CB -0.510 39.701 40.800 -0.981 0.000 1.058 82 D HN 0.103 nan 8.370 nan 0.000 0.516 83 F N 3.029 122.711 119.950 -0.448 0.000 2.134 83 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 83 F C 1.224 176.777 175.800 -0.412 0.000 1.097 83 F CA 1.428 59.156 58.000 -0.452 0.000 1.264 83 F CB -0.203 38.427 39.000 -0.616 0.000 1.001 83 F HN 0.198 nan 8.300 nan 0.000 0.479 84 F N 1.104 120.982 119.950 -0.119 0.000 2.069 84 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 84 F C 2.384 178.080 175.800 -0.175 0.000 1.113 84 F CA 1.862 59.769 58.000 -0.155 0.000 1.214 84 F CB -1.099 37.887 39.000 -0.025 0.000 0.978 84 F HN -0.134 nan 8.300 nan 0.000 0.474 85 K N 0.178 120.509 120.400 -0.115 0.000 2.217 85 K HA -0.090 4.228 4.320 -0.002 0.000 0.202 85 K C 2.254 178.819 176.600 -0.058 0.000 1.051 85 K CA 1.326 57.523 56.287 -0.150 0.000 0.952 85 K CB -0.382 31.954 32.500 -0.273 0.000 0.736 85 K HN 0.327 nan 8.250 nan 0.000 0.453 86 S N 0.908 116.493 115.700 -0.191 0.000 2.419 86 S HA -0.079 4.390 4.470 -0.002 0.000 0.233 86 S C 2.084 176.573 174.600 -0.186 0.000 1.016 86 S CA 0.916 59.004 58.200 -0.187 0.000 0.974 86 S CB -0.107 62.948 63.200 -0.242 0.000 0.786 86 S HN 0.262 nan 8.310 nan 0.000 0.492 87 A N 1.036 123.699 122.820 -0.262 0.000 2.208 87 A HA 0.389 4.708 4.320 -0.002 0.000 0.209 87 A C 1.021 178.617 177.584 0.021 0.000 1.161 87 A CA 0.188 52.125 52.037 -0.166 0.000 0.782 87 A CB -0.343 18.528 19.000 -0.214 0.000 0.816 87 A HN 0.495 nan 8.150 nan 0.000 0.477 88 M N -0.040 119.619 119.600 0.097 0.000 2.291 88 M HA 0.227 4.706 4.480 -0.002 0.000 0.324 88 M C -1.711 174.655 176.300 0.110 0.000 1.148 88 M CA -2.435 52.987 55.300 0.203 0.000 1.104 88 M CB 0.291 33.162 32.600 0.451 0.000 1.483 88 M HN -0.044 nan 8.290 nan 0.000 0.467 89 P HA -0.004 nan 4.420 nan 0.000 0.240 89 P C 0.403 177.806 177.300 0.171 0.000 1.190 89 P CA 0.925 64.142 63.100 0.196 0.000 0.781 89 P CB 0.298 32.012 31.700 0.022 0.000 0.931 90 E N 0.609 120.864 120.200 0.092 0.000 2.118 90 E HA 0.093 4.442 4.350 -0.002 0.000 0.195 90 E C 1.423 178.059 176.600 0.059 0.000 0.992 90 E CA 1.474 57.914 56.400 0.066 0.000 0.804 90 E CB -0.797 28.931 29.700 0.047 0.000 0.741 90 E HN 0.363 nan 8.360 nan 0.000 0.458 91 G N -0.801 108.035 108.800 0.061 0.000 2.610 91 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.304 91 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.304 91 G C -1.133 173.815 174.900 0.081 0.000 1.309 91 G CA -0.544 44.550 45.100 -0.009 0.000 0.906 91 G HN 0.302 nan 8.290 nan 0.000 0.521 92 Y N -3.156 117.209 120.300 0.108 0.000 2.588 92 Y HA 0.782 5.331 4.550 -0.002 0.000 0.343 92 Y C -0.233 175.767 175.900 0.168 0.000 1.065 92 Y CA -1.624 56.574 58.100 0.163 0.000 1.038 92 Y CB 1.075 39.698 38.460 0.272 0.000 1.297 92 Y HN 0.765 nan 8.280 nan 0.000 0.467 93 V N 2.551 122.717 119.914 0.420 0.000 2.439 93 V HA 0.397 4.515 4.120 -0.002 0.000 0.282 93 V C -0.576 175.747 176.094 0.383 0.000 1.039 93 V CA -0.509 61.972 62.300 0.302 0.000 0.913 93 V CB 1.309 33.249 31.823 0.194 0.000 0.983 93 V HN 0.836 nan 8.190 nan 0.000 0.460 94 Q N 3.666 123.669 119.800 0.339 0.000 2.327 94 Q HA 0.484 4.823 4.340 -0.002 0.000 0.270 94 Q C -0.972 175.149 176.000 0.201 0.000 1.022 94 Q CA -0.462 55.528 55.803 0.311 0.000 0.773 94 Q CB 1.558 30.536 28.738 0.401 0.000 1.251 94 Q HN 0.807 nan 8.270 nan 0.000 0.457 95 E N 3.316 123.611 120.200 0.158 0.000 2.212 95 E HA 0.580 4.929 4.350 -0.002 0.000 0.268 95 E C -0.964 175.701 176.600 0.108 0.000 0.902 95 E CA -0.822 55.647 56.400 0.115 0.000 0.779 95 E CB 2.150 31.904 29.700 0.090 0.000 1.172 95 E HN 0.428 nan 8.360 nan 0.000 0.409 96 R N 0.848 121.397 120.500 0.082 0.000 2.774 96 R HA 0.528 4.867 4.340 -0.002 0.000 0.272 96 R C -1.132 175.165 176.300 -0.006 0.000 1.000 96 R CA -0.828 55.308 56.100 0.060 0.000 0.906 96 R CB 2.513 32.852 30.300 0.065 0.000 1.227 96 R HN 0.397 nan 8.270 nan 0.000 0.468 97 T N 2.159 116.683 114.554 -0.050 0.000 2.841 97 T HA 0.518 4.867 4.350 -0.002 0.000 0.285 97 T C -0.311 174.194 174.700 -0.326 0.000 0.991 97 T CA -0.492 61.465 62.100 -0.238 0.000 0.966 97 T CB 1.041 69.702 68.868 -0.345 0.000 0.962 97 T HN 0.305 nan 8.240 nan 0.000 0.438 98 I N 3.554 123.845 120.570 -0.466 0.000 2.382 98 I HA 0.398 4.567 4.170 -0.002 0.000 0.285 98 I C -0.971 174.752 176.117 -0.657 0.000 1.007 98 I CA -0.736 60.190 61.300 -0.624 0.000 1.142 98 I CB 1.045 38.600 38.000 -0.743 0.000 1.289 98 I HN 0.548 nan 8.210 nan 0.000 0.453 99 F N 6.147 125.873 119.950 -0.373 0.000 2.371 99 F HA 0.387 4.913 4.527 -0.002 0.000 0.363 99 F C -0.063 175.513 175.800 -0.373 0.000 1.122 99 F CA -0.425 57.410 58.000 -0.274 0.000 1.129 99 F CB 0.460 39.370 39.000 -0.150 0.000 1.173 99 F HN 0.228 nan 8.300 nan 0.000 0.489 100 F N 3.197 123.129 119.950 -0.029 0.000 2.421 100 F HA 0.220 4.745 4.527 -0.003 0.000 0.358 100 F C 0.761 176.555 175.800 -0.010 0.000 1.115 100 F CA -0.798 57.190 58.000 -0.020 0.000 1.160 100 F CB 0.682 39.662 39.000 -0.034 0.000 1.123 100 F HN 0.349 nan 8.300 nan 0.000 0.508 101 K N 3.950 124.427 120.400 0.129 0.000 2.511 101 K HA -0.097 4.222 4.320 -0.002 0.000 0.280 101 K C 0.177 176.819 176.600 0.069 0.000 1.008 101 K CA 0.440 56.770 56.287 0.072 0.000 1.050 101 K CB 0.169 32.699 32.500 0.050 0.000 0.889 101 K HN 0.716 nan 8.250 nan 0.000 0.484 102 D N 1.782 122.199 120.400 0.029 0.000 2.945 102 D HA -0.209 4.430 4.640 -0.002 0.000 0.225 102 D C -0.454 175.849 176.300 0.005 0.000 1.158 102 D CA 1.411 55.419 54.000 0.014 0.000 0.805 102 D CB -0.451 40.360 40.800 0.020 0.000 1.098 102 D HN 0.716 nan 8.370 nan 0.000 0.426 103 D N -2.171 118.221 120.400 -0.013 0.000 3.236 103 D HA 0.522 5.161 4.640 -0.002 0.000 0.325 103 D C 0.603 176.722 176.300 -0.302 0.000 1.352 103 D CA 0.290 54.233 54.000 -0.095 0.000 0.979 103 D CB 0.503 41.303 40.800 0.001 0.000 1.410 103 D HN 0.010 nan 8.370 nan 0.000 0.588 104 G N -0.786 107.482 108.800 -0.887 0.000 2.535 104 G HA2 0.501 4.460 3.960 -0.002 0.000 0.282 104 G HA3 0.501 4.460 3.960 -0.002 0.000 0.282 104 G C -0.470 173.867 174.900 -0.939 0.000 1.350 104 G CA -0.266 43.993 45.100 -1.401 0.000 1.039 104 G HN 0.663 nan 8.290 nan 0.000 0.509 105 N N -2.886 115.453 118.700 -0.602 0.000 2.262 105 N HA 0.493 5.232 4.740 -0.002 0.000 0.295 105 N C -1.863 173.816 175.510 0.283 0.000 1.161 105 N CA -0.832 52.139 53.050 -0.132 0.000 0.767 105 N CB 1.731 39.994 38.487 -0.374 0.000 1.499 105 N HN 0.317 nan 8.380 nan 0.000 0.476 106 Y N 0.060 120.461 120.300 0.168 0.000 2.360 106 Y HA 0.503 5.052 4.550 -0.002 0.000 0.337 106 Y C -0.082 175.784 175.900 -0.056 0.000 1.039 106 Y CA -1.079 57.107 58.100 0.145 0.000 1.109 106 Y CB 1.727 40.296 38.460 0.181 0.000 1.201 106 Y HN 0.427 nan 8.280 nan 0.000 0.458 107 K N 2.102 122.574 120.400 0.121 0.000 2.323 107 K HA 0.561 4.879 4.320 -0.002 0.000 0.259 107 K C -0.669 175.947 176.600 0.026 0.000 0.947 107 K CA -0.621 55.677 56.287 0.018 0.000 0.819 107 K CB 1.802 34.299 32.500 -0.005 0.000 1.109 107 K HN 0.773 nan 8.250 nan 0.000 0.429 108 T N -0.025 114.545 114.554 0.027 0.000 2.893 108 T HA 0.533 4.881 4.350 -0.002 0.000 0.291 108 T C -0.665 174.063 174.700 0.047 0.000 1.028 108 T CA -1.027 61.090 62.100 0.028 0.000 0.995 108 T CB 2.055 70.948 68.868 0.041 0.000 1.051 108 T HN 0.568 nan 8.240 nan 0.000 0.470 109 R N 1.032 121.560 120.500 0.046 0.000 2.532 109 R HA 0.727 5.066 4.340 -0.002 0.000 0.297 109 R C -1.492 174.852 176.300 0.074 0.000 0.984 109 R CA -0.589 55.550 56.100 0.065 0.000 0.884 109 R CB 1.522 31.852 30.300 0.049 0.000 1.182 109 R HN 1.040 nan 8.270 nan 0.000 0.442 110 A N 3.407 126.291 122.820 0.107 0.000 2.515 110 A HA 0.567 4.885 4.320 -0.002 0.000 0.296 110 A C -1.364 176.286 177.584 0.109 0.000 1.094 110 A CA -0.738 51.364 52.037 0.108 0.000 0.718 110 A CB 1.930 21.013 19.000 0.139 0.000 1.307 110 A HN 0.760 nan 8.150 nan 0.000 0.408 111 E N 0.407 120.648 120.200 0.067 0.000 2.191 111 E HA 0.516 4.865 4.350 -0.002 0.000 0.263 111 E C -1.548 175.025 176.600 -0.046 0.000 0.881 111 E CA -0.599 55.818 56.400 0.028 0.000 0.757 111 E CB 2.279 31.995 29.700 0.027 0.000 1.147 111 E HN 0.355 nan 8.360 nan 0.000 0.414 112 V N 4.671 124.468 119.914 -0.194 0.000 2.357 112 V HA 0.458 4.576 4.120 -0.002 0.000 0.284 112 V C -0.201 175.682 176.094 -0.351 0.000 1.018 112 V CA -0.481 61.621 62.300 -0.330 0.000 0.841 112 V CB 0.903 32.355 31.823 -0.618 0.000 0.991 112 V HN 0.674 nan 8.190 nan 0.000 0.437 113 K N 3.357 123.625 120.400 -0.221 0.000 2.615 113 K HA 0.595 4.913 4.320 -0.002 0.000 0.291 113 K C -1.657 174.849 176.600 -0.157 0.000 1.017 113 K CA -0.941 55.265 56.287 -0.136 0.000 0.882 113 K CB 1.417 33.895 32.500 -0.036 0.000 1.522 113 K HN 0.188 nan 8.250 nan 0.000 0.412 114 F N 1.324 121.260 119.950 -0.023 0.000 2.384 114 F HA 0.279 4.805 4.527 -0.003 0.000 0.338 114 F C 0.238 176.027 175.800 -0.018 0.000 1.103 114 F CA 0.007 57.993 58.000 -0.024 0.000 1.157 114 F CB 1.271 40.240 39.000 -0.051 0.000 1.167 114 F HN 0.328 nan 8.300 nan 0.000 0.529 115 E N 2.800 123.106 120.200 0.178 0.000 2.255 115 E HA 0.391 4.740 4.350 -0.002 0.000 0.245 115 E C 0.619 177.292 176.600 0.121 0.000 0.909 115 E CA -0.026 56.437 56.400 0.106 0.000 0.747 115 E CB 1.112 30.845 29.700 0.054 0.000 1.215 115 E HN 0.815 nan 8.360 nan 0.000 0.424 116 G N 4.344 113.205 108.800 0.102 0.000 2.531 116 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.274 116 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.274 116 G C 0.468 175.428 174.900 0.099 0.000 1.159 116 G CA 0.247 45.384 45.100 0.062 0.000 0.969 116 G HN 0.504 nan 8.290 nan 0.000 0.554 117 D N 1.218 121.668 120.400 0.084 0.000 2.349 117 D HA 0.168 4.807 4.640 -0.002 0.000 0.215 117 D C 1.072 177.527 176.300 0.259 0.000 1.016 117 D CA 1.232 55.294 54.000 0.104 0.000 0.870 117 D CB 0.018 40.840 40.800 0.037 0.000 0.917 117 D HN 0.341 nan 8.370 nan 0.000 0.524 118 T N 1.897 116.586 114.554 0.226 0.000 2.799 118 T HA 0.206 4.555 4.350 -0.002 0.000 0.286 118 T C 0.061 174.780 174.700 0.031 0.000 0.973 118 T CA -0.606 61.576 62.100 0.137 0.000 1.035 118 T CB 1.940 70.843 68.868 0.057 0.000 0.932 118 T HN -0.084 nan 8.240 nan 0.000 0.469 119 L N 5.506 126.644 121.223 -0.141 0.000 2.281 119 L HA 0.499 4.837 4.340 -0.002 0.000 0.285 119 L C -0.839 175.941 176.870 -0.150 0.000 1.074 119 L CA -0.226 54.349 54.840 -0.441 0.000 0.817 119 L CB 0.553 42.422 42.059 -0.316 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.320 125.141 119.914 -0.154 0.000 2.513 120 V HA 0.398 4.516 4.120 -0.002 0.000 0.299 120 V C -0.089 175.981 176.094 -0.039 0.000 1.035 120 V CA -0.852 61.414 62.300 -0.057 0.000 0.889 120 V CB 1.889 33.692 31.823 -0.034 0.000 0.988 120 V HN 0.795 nan 8.190 nan 0.000 0.440 121 N N 4.099 122.812 118.700 0.022 0.000 2.524 121 N HA 0.378 5.117 4.740 -0.002 0.000 0.261 121 N C -0.682 174.877 175.510 0.082 0.000 0.998 121 N CA -0.494 52.592 53.050 0.059 0.000 0.915 121 N CB 0.981 39.545 38.487 0.128 0.000 1.187 121 N HN 0.598 nan 8.380 nan 0.000 0.507 122 R N 3.395 123.931 120.500 0.059 0.000 2.295 122 R HA 0.556 4.895 4.340 -0.002 0.000 0.324 122 R C -0.510 175.833 176.300 0.072 0.000 0.968 122 R CA -0.611 55.526 56.100 0.062 0.000 0.837 122 R CB 1.149 31.471 30.300 0.037 0.000 1.133 122 R HN 0.508 nan 8.270 nan 0.000 0.450 123 I N 1.291 121.908 120.570 0.080 0.000 2.608 123 I HA 0.309 4.478 4.170 -0.002 0.000 0.295 123 I C -0.355 175.773 176.117 0.018 0.000 1.049 123 I CA -0.690 60.651 61.300 0.068 0.000 1.063 123 I CB 2.474 40.538 38.000 0.106 0.000 1.248 123 I HN 0.386 nan 8.210 nan 0.000 0.424 124 E N 5.512 125.711 120.200 -0.002 0.000 2.176 124 E HA 0.620 4.968 4.350 -0.002 0.000 0.267 124 E C -1.367 175.195 176.600 -0.063 0.000 0.893 124 E CA -0.688 55.685 56.400 -0.045 0.000 0.761 124 E CB 2.893 32.576 29.700 -0.028 0.000 1.133 124 E HN 0.409 nan 8.360 nan 0.000 0.409 125 L N 3.111 124.255 121.223 -0.131 0.000 2.365 125 L HA 0.595 4.933 4.340 -0.002 0.000 0.273 125 L C -1.371 175.411 176.870 -0.147 0.000 1.000 125 L CA -0.796 53.953 54.840 -0.151 0.000 0.819 125 L CB 1.194 43.106 42.059 -0.246 0.000 1.284 125 L HN 0.274 nan 8.230 nan 0.000 0.418 126 K N 3.204 123.563 120.400 -0.068 0.000 2.507 126 K HA 0.722 5.041 4.320 -0.002 0.000 0.252 126 K C -0.866 175.794 176.600 0.100 0.000 0.943 126 K CA -0.317 55.966 56.287 -0.007 0.000 0.808 126 K CB 2.018 34.523 32.500 0.009 0.000 1.142 126 K HN 0.650 nan 8.250 nan 0.000 0.426 127 G N 4.697 113.601 108.800 0.173 0.000 2.470 127 G HA2 0.695 4.653 3.960 -0.002 0.000 0.320 127 G HA3 0.695 4.653 3.960 -0.002 0.000 0.320 127 G C -0.780 174.377 174.900 0.428 0.000 1.245 127 G CA -0.789 44.589 45.100 0.464 0.000 0.935 127 G HN 0.726 nan 8.290 nan 0.000 0.476 128 I N -1.393 119.424 120.570 0.411 0.000 3.074 128 I HA 0.660 4.828 4.170 -0.002 0.000 0.310 128 I C -0.593 175.567 176.117 0.071 0.000 1.153 128 I CA -1.034 60.409 61.300 0.238 0.000 0.993 128 I CB 2.661 40.726 38.000 0.108 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.285 121.716 120.400 0.053 0.000 2.870 129 D HA -0.188 4.451 4.640 -0.002 0.000 0.228 129 D C -0.687 175.517 176.300 -0.160 0.000 1.147 129 D CA 1.119 55.086 54.000 -0.055 0.000 0.757 129 D CB -1.172 39.568 40.800 -0.101 0.000 1.091 129 D HN 0.421 nan 8.370 nan 0.000 0.429 130 F N 0.695 120.655 119.950 0.018 0.000 2.371 130 F HA 0.277 4.803 4.527 -0.002 0.000 0.329 130 F C 1.598 177.388 175.800 -0.018 0.000 1.107 130 F CA -0.180 57.808 58.000 -0.020 0.000 1.137 130 F CB 0.777 39.742 39.000 -0.058 0.000 1.214 130 F HN -0.408 nan 8.300 nan 0.000 0.536 131 K N 1.691 122.172 120.400 0.135 0.000 2.258 131 K HA 0.060 4.379 4.320 -0.002 0.000 0.284 131 K C 0.926 177.566 176.600 0.067 0.000 1.051 131 K CA -0.283 56.048 56.287 0.072 0.000 0.923 131 K CB 1.155 33.677 32.500 0.037 0.000 1.046 131 K HN 0.686 nan 8.250 nan 0.000 0.474 132 E N 2.604 122.838 120.200 0.057 0.000 2.209 132 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 132 E C 0.339 176.941 176.600 0.003 0.000 0.993 132 E CA 1.482 57.903 56.400 0.035 0.000 0.819 132 E CB 0.301 30.034 29.700 0.055 0.000 0.745 132 E HN 0.624 nan 8.360 nan 0.000 0.477 133 D N -0.994 119.412 120.400 0.010 0.000 2.440 133 D HA 0.086 4.725 4.640 -0.002 0.000 0.216 133 D C 0.734 177.032 176.300 -0.003 0.000 1.150 133 D CA -0.092 53.910 54.000 0.002 0.000 0.832 133 D CB 0.062 40.868 40.800 0.011 0.000 0.992 133 D HN 0.093 nan 8.370 nan 0.000 0.502 134 G N 0.584 109.381 108.800 -0.005 0.000 2.553 134 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.278 134 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.278 134 G C 0.907 175.785 174.900 -0.037 0.000 1.349 134 G CA -0.489 44.609 45.100 -0.004 0.000 1.037 134 G HN -0.035 nan 8.290 nan 0.000 0.508 135 N N -0.885 117.796 118.700 -0.032 0.000 2.381 135 N HA -0.075 4.663 4.740 -0.002 0.000 0.182 135 N C 1.917 177.335 175.510 -0.153 0.000 1.025 135 N CA 0.608 53.625 53.050 -0.056 0.000 0.888 135 N CB 0.007 38.487 38.487 -0.012 0.000 0.965 135 N HN 0.318 nan 8.380 nan 0.000 0.438 136 I N 0.690 121.130 120.570 -0.216 0.000 2.405 136 I HA -0.045 4.124 4.170 -0.002 0.000 0.236 136 I C 2.159 177.960 176.117 -0.528 0.000 1.071 136 I CA 0.599 61.648 61.300 -0.418 0.000 1.398 136 I CB -0.621 37.041 38.000 -0.562 0.000 1.162 136 I HN -0.056 nan 8.210 nan 0.000 0.432 137 L N 0.351 121.321 121.223 -0.422 0.000 2.275 137 L HA -0.053 4.286 4.340 -0.002 0.000 0.215 137 L C 2.099 178.766 176.870 -0.337 0.000 1.119 137 L CA 1.097 55.665 54.840 -0.453 0.000 0.790 137 L CB -0.890 40.992 42.059 -0.295 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.804 105.867 108.800 -0.215 0.000 2.985 138 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.209 138 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.209 138 G C 0.310 175.215 174.900 0.009 0.000 1.165 138 G CA -0.286 44.774 45.100 -0.066 0.000 0.776 138 G HN 0.532 nan 8.290 nan 0.000 0.541 139 H N -0.206 118.793 119.070 -0.118 0.000 2.672 139 H HA -0.113 4.442 4.556 -0.002 0.000 0.325 139 H C 0.541 175.839 175.328 -0.051 0.000 1.158 139 H CA 1.251 57.241 56.048 -0.097 0.000 1.134 139 H CB -1.118 28.588 29.762 -0.093 0.000 1.553 139 H HN 0.486 nan 8.280 nan 0.000 0.419 140 K N 0.727 121.135 120.400 0.013 0.000 2.414 140 K HA 0.295 4.614 4.320 -0.002 0.000 0.204 140 K C 0.675 177.296 176.600 0.035 0.000 1.026 140 K CA -0.038 56.266 56.287 0.029 0.000 1.108 140 K CB 1.171 33.679 32.500 0.013 0.000 0.855 140 K HN 0.158 nan 8.250 nan 0.000 0.517 141 L N 1.920 123.162 121.223 0.032 0.000 2.307 141 L HA 0.258 4.596 4.340 -0.002 0.000 0.282 141 L C 0.337 177.270 176.870 0.105 0.000 1.051 141 L CA -0.705 54.167 54.840 0.052 0.000 0.804 141 L CB 1.199 43.255 42.059 -0.005 0.000 1.197 141 L HN 0.092 nan 8.230 nan 0.000 0.431 142 E N 1.102 121.372 120.200 0.116 0.000 2.398 142 E HA -0.052 4.297 4.350 -0.002 0.000 0.263 142 E C -1.032 175.697 176.600 0.215 0.000 1.046 142 E CA -0.106 56.384 56.400 0.150 0.000 0.908 142 E CB 0.692 30.464 29.700 0.119 0.000 0.963 142 E HN 0.336 nan 8.360 nan 0.000 0.431 143 Y N 4.616 124.978 120.300 0.104 0.000 2.636 143 Y HA 0.090 4.638 4.550 -0.003 0.000 0.334 143 Y C -0.790 175.192 175.900 0.137 0.000 1.286 143 Y CA -0.301 57.876 58.100 0.128 0.000 1.688 143 Y CB -0.797 37.722 38.460 0.098 0.000 1.662 143 Y HN 0.502 nan 8.280 nan 0.000 0.465 144 N N 1.332 120.048 118.700 0.026 0.000 3.106 144 N HA 0.395 5.133 4.740 -0.002 0.000 0.253 144 N C -2.347 173.260 175.510 0.162 0.000 1.506 144 N CA -1.035 52.040 53.050 0.042 0.000 0.876 144 N CB 1.321 39.856 38.487 0.080 0.000 1.452 144 N HN 0.153 nan 8.380 nan 0.000 0.542 145 Y N -0.900 119.421 120.300 0.034 0.000 2.521 145 Y HA 0.484 5.032 4.550 -0.002 0.000 0.332 145 Y C -1.390 174.563 175.900 0.087 0.000 1.121 145 Y CA -0.732 57.428 58.100 0.099 0.000 1.037 145 Y CB 1.819 40.329 38.460 0.082 0.000 1.330 145 Y HN 0.605 nan 8.280 nan 0.000 0.452 146 N N 1.137 119.844 118.700 0.013 0.000 2.485 146 N HA 0.419 5.157 4.740 -0.002 0.000 0.280 146 N C -1.149 174.340 175.510 -0.035 0.000 1.205 146 N CA -0.627 52.391 53.050 -0.055 0.000 0.959 146 N CB 1.698 40.029 38.487 -0.261 0.000 1.206 146 N HN 0.450 nan 8.380 nan 0.000 0.545 147 S N -0.102 115.488 115.700 -0.183 0.000 2.562 147 S HA 0.363 4.831 4.470 -0.002 0.000 0.275 147 S C -0.648 173.712 174.600 -0.401 0.000 1.281 147 S CA -0.343 57.789 58.200 -0.114 0.000 1.045 147 S CB 0.228 63.396 63.200 -0.052 0.000 0.962 147 S HN 0.445 nan 8.310 nan 0.000 0.503 148 H N 0.581 119.643 119.070 -0.013 0.000 2.946 148 H HA 0.514 5.068 4.556 -0.003 0.000 0.365 148 H C -0.766 174.485 175.328 -0.129 0.000 1.197 148 H CA -0.922 55.086 56.048 -0.066 0.000 1.131 148 H CB 1.011 30.725 29.762 -0.079 0.000 1.849 148 H HN 0.378 nan 8.280 nan 0.000 0.555 149 N N 0.454 119.122 118.700 -0.054 0.000 2.372 149 N HA 0.342 5.081 4.740 -0.002 0.000 0.291 149 N C -1.242 173.984 175.510 -0.473 0.000 1.024 149 N CA -0.512 52.364 53.050 -0.291 0.000 0.873 149 N CB 2.200 40.367 38.487 -0.532 0.000 1.206 149 N HN 0.195 nan 8.380 nan 0.000 0.486 150 V N 3.669 123.275 119.914 -0.513 0.000 2.334 150 V HA 0.295 4.413 4.120 -0.002 0.000 0.281 150 V C -0.797 175.063 176.094 -0.391 0.000 1.016 150 V CA -0.676 61.328 62.300 -0.492 0.000 0.832 150 V CB -0.180 31.294 31.823 -0.581 0.000 0.999 150 V HN 0.467 nan 8.190 nan 0.000 0.439 151 Y N 5.238 125.571 120.300 0.055 0.000 2.336 151 Y HA 0.564 5.112 4.550 -0.002 0.000 0.335 151 Y C 0.367 176.260 175.900 -0.013 0.000 1.046 151 Y CA -0.462 57.653 58.100 0.025 0.000 1.198 151 Y CB 0.829 39.297 38.460 0.013 0.000 1.182 151 Y HN 0.443 nan 8.280 nan 0.000 0.502 152 I N 5.027 125.594 120.570 -0.005 0.000 2.474 152 I HA 0.490 4.659 4.170 -0.002 0.000 0.294 152 I C -0.490 175.602 176.117 -0.041 0.000 1.005 152 I CA -0.647 60.601 61.300 -0.086 0.000 1.113 152 I CB 1.533 39.356 38.000 -0.294 0.000 1.289 152 I HN 0.495 nan 8.210 nan 0.000 0.436 153 M N 4.225 123.818 119.600 -0.012 0.000 2.518 153 M HA 0.617 5.096 4.480 -0.002 0.000 0.300 153 M C -0.384 175.902 176.300 -0.023 0.000 1.175 153 M CA -0.637 54.669 55.300 0.011 0.000 0.890 153 M CB 2.395 35.006 32.600 0.018 0.000 1.710 153 M HN 0.635 nan 8.290 nan 0.000 0.453 154 A N 0.747 123.567 122.820 0.000 0.000 2.332 154 A HA 0.406 4.725 4.320 -0.002 0.000 0.258 154 A C -0.537 177.023 177.584 -0.040 0.000 1.087 154 A CA -0.039 51.979 52.037 -0.032 0.000 0.802 154 A CB 0.248 19.256 19.000 0.013 0.000 1.042 154 A HN 0.806 nan 8.150 nan 0.000 0.489 155 D N 0.454 120.816 120.400 -0.064 0.000 2.468 155 D HA 0.209 4.847 4.640 -0.002 0.000 0.272 155 D C 0.600 176.885 176.300 -0.026 0.000 1.221 155 D CA -0.291 53.684 54.000 -0.043 0.000 0.860 155 D CB 0.327 41.091 40.800 -0.060 0.000 1.190 155 D HN 0.546 nan 8.370 nan 0.000 0.509 156 K N 0.587 120.983 120.400 -0.006 0.000 2.152 156 K HA -0.170 4.148 4.320 -0.002 0.000 0.206 156 K C 1.752 178.358 176.600 0.010 0.000 1.048 156 K CA 1.030 57.321 56.287 0.007 0.000 0.933 156 K CB 0.334 32.842 32.500 0.013 0.000 0.721 156 K HN 0.453 nan 8.250 nan 0.000 0.447 157 Q N 0.827 120.631 119.800 0.007 0.000 2.062 157 Q HA -0.188 4.150 4.340 -0.002 0.000 0.209 157 Q C 1.239 177.247 176.000 0.014 0.000 0.996 157 Q CA 1.632 57.441 55.803 0.010 0.000 0.859 157 Q CB -0.091 28.652 28.738 0.008 0.000 0.920 157 Q HN 0.248 nan 8.270 nan 0.000 0.415 158 K N 0.147 120.553 120.400 0.010 0.000 2.399 158 K HA 0.072 4.390 4.320 -0.002 0.000 0.204 158 K C -0.217 176.402 176.600 0.030 0.000 1.023 158 K CA -0.052 56.247 56.287 0.020 0.000 1.127 158 K CB 0.354 32.864 32.500 0.017 0.000 0.856 158 K HN 0.132 nan 8.250 nan 0.000 0.514 159 N N 0.598 119.314 118.700 0.028 0.000 2.738 159 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 159 N C -0.571 174.984 175.510 0.075 0.000 1.047 159 N CA 1.013 54.096 53.050 0.054 0.000 0.707 159 N CB -0.948 37.581 38.487 0.069 0.000 0.937 159 N HN 0.466 nan 8.380 nan 0.000 0.545 160 G N -0.868 107.913 108.800 -0.032 0.000 2.871 160 G HA2 0.721 4.680 3.960 -0.002 0.000 0.282 160 G HA3 0.721 4.680 3.960 -0.002 0.000 0.282 160 G C -0.712 173.928 174.900 -0.433 0.000 1.212 160 G CA -0.297 44.663 45.100 -0.234 0.000 0.812 160 G HN 0.687 nan 8.290 nan 0.000 0.547 161 I N -2.883 117.326 120.570 -0.602 0.000 2.969 161 I HA 0.772 4.941 4.170 -0.002 0.000 0.307 161 I C -1.358 174.612 176.117 -0.245 0.000 1.149 161 I CA -1.256 59.773 61.300 -0.452 0.000 1.008 161 I CB 2.670 40.272 38.000 -0.664 0.000 1.232 161 I HN 0.046 nan 8.210 nan 0.000 0.435 162 K N 3.142 123.465 120.400 -0.128 0.000 2.292 162 K HA 0.734 5.053 4.320 -0.002 0.000 0.257 162 K C -1.339 175.262 176.600 0.001 0.000 0.940 162 K CA -0.714 55.551 56.287 -0.036 0.000 0.811 162 K CB 2.727 35.225 32.500 -0.004 0.000 1.120 162 K HN 0.569 nan 8.250 nan 0.000 0.428 163 V N 3.692 123.639 119.914 0.054 0.000 2.709 163 V HA 0.473 4.591 4.120 -0.002 0.000 0.308 163 V C -0.458 175.705 176.094 0.115 0.000 1.062 163 V CA -1.052 61.323 62.300 0.125 0.000 0.901 163 V CB 2.166 34.114 31.823 0.208 0.000 1.003 163 V HN 0.912 nan 8.190 nan 0.000 0.425 164 N N 3.414 122.211 118.700 0.161 0.000 2.277 164 N HA 0.745 5.483 4.740 -0.002 0.000 0.286 164 N C -1.360 174.309 175.510 0.265 0.000 1.140 164 N CA -0.414 52.632 53.050 -0.008 0.000 0.799 164 N CB 3.346 41.739 38.487 -0.156 0.000 1.596 164 N HN 0.625 nan 8.380 nan 0.000 0.473 165 F N -1.956 117.947 119.950 -0.078 0.000 2.799 165 F HA 0.548 5.074 4.527 -0.003 0.000 0.316 165 F C -1.850 173.898 175.800 -0.086 0.000 1.155 165 F CA -1.063 56.918 58.000 -0.031 0.000 0.916 165 F CB 1.158 40.108 39.000 -0.084 0.000 1.294 165 F HN 0.302 nan 8.300 nan 0.000 0.447 166 K N 2.402 122.886 120.400 0.139 0.000 2.323 166 K HA 0.650 4.969 4.320 -0.002 0.000 0.259 166 K C -1.386 175.227 176.600 0.023 0.000 0.947 166 K CA -0.802 55.499 56.287 0.025 0.000 0.819 166 K CB 2.263 34.788 32.500 0.040 0.000 1.109 166 K HN 0.458 nan 8.250 nan 0.000 0.429 167 I N 3.066 123.551 120.570 -0.141 0.000 2.377 167 I HA 0.319 4.487 4.170 -0.002 0.000 0.293 167 I C -0.019 175.952 176.117 -0.244 0.000 0.987 167 I CA -0.651 60.415 61.300 -0.390 0.000 1.185 167 I CB 1.453 39.129 38.000 -0.540 0.000 1.341 167 I HN 0.486 nan 8.210 nan 0.000 0.455 168 R N 5.336 125.792 120.500 -0.072 0.000 2.275 168 R HA 0.364 4.703 4.340 -0.002 0.000 0.326 168 R C -0.624 175.596 176.300 -0.134 0.000 0.973 168 R CA -0.675 55.385 56.100 -0.066 0.000 0.854 168 R CB 1.073 31.385 30.300 0.020 0.000 1.156 168 R HN 0.496 nan 8.270 nan 0.000 0.487 169 H N 1.744 120.827 119.070 0.023 0.000 2.548 169 H HA 0.181 4.736 4.556 -0.002 0.000 0.331 169 H C -0.049 175.294 175.328 0.024 0.000 1.093 169 H CA -0.389 55.660 56.048 0.002 0.000 1.367 169 H CB 1.077 30.879 29.762 0.067 0.000 1.455 169 H HN 0.365 nan 8.280 nan 0.000 0.519 170 N N 3.203 121.990 118.700 0.144 0.000 2.458 170 N HA 0.157 4.896 4.740 -0.002 0.000 0.270 170 N C 0.357 175.926 175.510 0.099 0.000 1.102 170 N CA -0.160 52.948 53.050 0.096 0.000 0.967 170 N CB 1.363 39.892 38.487 0.070 0.000 1.078 170 N HN 0.424 nan 8.380 nan 0.000 0.471 171 I N 1.272 121.890 120.570 0.080 0.000 2.532 171 I HA 0.055 4.223 4.170 -0.002 0.000 0.292 171 I C 1.671 177.822 176.117 0.057 0.000 1.014 171 I CA -0.418 60.922 61.300 0.067 0.000 1.340 171 I CB 1.009 39.043 38.000 0.057 0.000 1.422 171 I HN 0.427 nan 8.210 nan 0.000 0.528 172 E N 2.288 122.521 120.200 0.054 0.000 2.267 172 E HA -0.244 4.104 4.350 -0.002 0.000 0.197 172 E C 0.775 177.399 176.600 0.040 0.000 0.998 172 E CA 1.302 57.732 56.400 0.050 0.000 0.830 172 E CB -0.099 29.630 29.700 0.047 0.000 0.751 172 E HN 0.698 nan 8.360 nan 0.000 0.491 173 D N -1.044 119.377 120.400 0.036 0.000 2.340 173 D HA 0.020 4.658 4.640 -0.002 0.000 0.220 173 D C 1.266 177.583 176.300 0.029 0.000 1.039 173 D CA 0.736 54.754 54.000 0.029 0.000 0.866 173 D CB 0.352 41.168 40.800 0.026 0.000 0.913 173 D HN 0.201 nan 8.370 nan 0.000 0.523 174 G N -0.838 107.982 108.800 0.033 0.000 2.213 174 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.226 174 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.226 174 G C 0.492 175.410 174.900 0.030 0.000 0.992 174 G CA 0.294 45.412 45.100 0.030 0.000 0.632 174 G HN 0.596 nan 8.290 nan 0.000 0.511 175 S N -1.270 114.450 115.700 0.033 0.000 2.598 175 S HA 0.747 5.216 4.470 -0.002 0.000 0.267 175 S C 0.171 174.797 174.600 0.044 0.000 1.189 175 S CA 0.449 58.669 58.200 0.034 0.000 1.010 175 S CB 1.482 64.702 63.200 0.033 0.000 1.084 175 S HN 1.558 nan 8.310 nan 0.000 0.541 176 V N 1.342 121.285 119.914 0.047 0.000 2.841 176 V HA 0.638 4.757 4.120 -0.002 0.000 0.310 176 V C -1.572 174.571 176.094 0.081 0.000 1.090 176 V CA -0.597 61.740 62.300 0.062 0.000 0.930 176 V CB 2.004 33.853 31.823 0.043 0.000 1.014 176 V HN 0.904 nan 8.190 nan 0.000 0.425 177 Q N 4.633 124.508 119.800 0.125 0.000 2.400 177 Q HA 0.502 4.841 4.340 -0.002 0.000 0.255 177 Q C -1.109 174.997 176.000 0.177 0.000 1.008 177 Q CA -0.295 55.611 55.803 0.172 0.000 0.841 177 Q CB 1.357 30.235 28.738 0.233 0.000 1.220 177 Q HN 0.846 nan 8.270 nan 0.000 0.474 178 L N 3.263 124.553 121.223 0.112 0.000 2.416 178 L HA 0.671 5.009 4.340 -0.002 0.000 0.272 178 L C -0.942 175.943 176.870 0.025 0.000 1.161 178 L CA 0.362 55.232 54.840 0.050 0.000 0.845 178 L CB 0.923 42.999 42.059 0.028 0.000 1.119 178 L HN 0.716 nan 8.230 nan 0.000 0.464 179 A N 4.645 127.415 122.820 -0.082 0.000 2.409 179 A HA 0.408 4.727 4.320 -0.002 0.000 0.300 179 A C -0.904 176.598 177.584 -0.137 0.000 1.273 179 A CA -0.709 51.141 52.037 -0.312 0.000 0.774 179 A CB 0.020 18.797 19.000 -0.372 0.000 1.144 179 A HN 0.707 nan 8.150 nan 0.000 0.472 180 D N 2.101 122.437 120.400 -0.106 0.000 2.325 180 D HA 0.244 4.882 4.640 -0.002 0.000 0.251 180 D C -0.623 175.665 176.300 -0.019 0.000 1.196 180 D CA 0.672 54.677 54.000 0.008 0.000 0.866 180 D CB 0.629 41.524 40.800 0.159 0.000 1.101 180 D HN 0.552 nan 8.370 nan 0.000 0.476 181 H N 1.783 120.581 119.070 -0.454 0.000 2.488 181 H HA 0.268 4.823 4.556 -0.003 0.000 0.322 181 H C -0.726 174.254 175.328 -0.580 0.000 1.078 181 H CA -0.199 55.506 56.048 -0.572 0.000 1.260 181 H CB 0.481 29.459 29.762 -1.306 0.000 1.425 181 H HN 0.284 nan 8.280 nan 0.000 0.471 182 Y N 1.670 121.919 120.300 -0.085 0.000 2.328 182 Y HA 0.308 4.857 4.550 -0.003 0.000 0.336 182 Y C 0.071 175.972 175.900 0.002 0.000 0.960 182 Y CA -0.642 57.454 58.100 -0.006 0.000 1.134 182 Y CB 1.592 40.095 38.460 0.072 0.000 1.166 182 Y HN 0.558 nan 8.280 nan 0.000 0.464 183 Q N 3.142 123.010 119.800 0.112 0.000 2.397 183 Q HA 0.610 4.948 4.340 -0.002 0.000 0.275 183 Q C -1.797 174.263 176.000 0.100 0.000 1.090 183 Q CA -0.905 54.973 55.803 0.125 0.000 0.809 183 Q CB 2.129 30.971 28.738 0.174 0.000 1.362 183 Q HN 0.765 nan 8.270 nan 0.000 0.431 184 Q N 2.103 121.956 119.800 0.088 0.000 2.359 184 Q HA 0.534 4.872 4.340 -0.002 0.000 0.274 184 Q C -1.573 174.449 176.000 0.036 0.000 1.074 184 Q CA -0.933 54.892 55.803 0.036 0.000 0.810 184 Q CB 2.215 30.978 28.738 0.042 0.000 1.342 184 Q HN 0.526 nan 8.270 nan 0.000 0.427 185 N N 0.729 119.387 118.700 -0.070 0.000 2.295 185 N HA 0.588 5.327 4.740 -0.002 0.000 0.293 185 N C -1.561 173.905 175.510 -0.073 0.000 1.040 185 N CA -0.516 52.503 53.050 -0.052 0.000 0.840 185 N CB 2.223 40.560 38.487 -0.251 0.000 1.468 185 N HN 0.631 nan 8.380 nan 0.000 0.478 186 T N -1.662 112.999 114.554 0.179 0.000 2.909 186 T HA 0.630 4.978 4.350 -0.002 0.000 0.299 186 T C -3.095 171.828 174.700 0.372 0.000 1.073 186 T CA -2.034 60.205 62.100 0.232 0.000 0.999 186 T CB 2.405 71.355 68.868 0.138 0.000 1.098 186 T HN 0.128 nan 8.240 nan 0.000 0.477 187 P HA 0.361 nan 4.420 nan 0.000 0.274 187 P C 0.417 177.820 177.300 0.172 0.000 1.231 187 P CA -0.578 62.666 63.100 0.240 0.000 0.790 187 P CB 1.292 33.076 31.700 0.141 0.000 0.951 188 I N 0.231 120.885 120.570 0.140 0.000 2.494 188 I HA 0.059 4.228 4.170 -0.002 0.000 0.250 188 I C 1.683 177.842 176.117 0.071 0.000 1.112 188 I CA 0.697 62.057 61.300 0.100 0.000 1.438 188 I CB -0.513 37.536 38.000 0.082 0.000 1.111 188 I HN 0.420 nan 8.210 nan 0.000 0.431 189 G N -0.219 108.618 108.800 0.061 0.000 2.580 189 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.278 189 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.278 189 G C -0.148 174.778 174.900 0.042 0.000 1.212 189 G CA -0.065 45.061 45.100 0.043 0.000 0.939 189 G HN 0.092 nan 8.290 nan 0.000 0.513 190 D N -1.132 119.287 120.400 0.031 0.000 2.340 190 D HA 0.177 4.816 4.640 -0.002 0.000 0.217 190 D C 1.533 177.846 176.300 0.021 0.000 1.081 190 D CA 0.174 54.191 54.000 0.029 0.000 0.842 190 D CB -0.225 40.590 40.800 0.024 0.000 0.934 190 D HN 0.447 nan 8.370 nan 0.000 0.511 191 G N 0.950 109.760 108.800 0.016 0.000 2.684 191 G HA2 0.312 4.271 3.960 -0.002 0.000 0.255 191 G HA3 0.312 4.271 3.960 -0.002 0.000 0.255 191 G C -2.099 172.802 174.900 0.002 0.000 1.219 191 G CA -0.767 44.336 45.100 0.005 0.000 0.901 191 G HN 0.104 nan 8.290 nan 0.000 0.548 192 P HA 0.407 nan 4.420 nan 0.000 0.281 192 P C -0.381 176.899 177.300 -0.034 0.000 1.249 192 P CA -0.260 62.834 63.100 -0.011 0.000 0.810 192 P CB 1.594 33.286 31.700 -0.014 0.000 1.008 193 V N -0.593 119.304 119.914 -0.028 0.000 3.141 193 V HA 0.547 4.666 4.120 -0.002 0.000 0.312 193 V C -0.504 175.571 176.094 -0.032 0.000 1.157 193 V CA -1.298 60.956 62.300 -0.076 0.000 1.041 193 V CB 1.736 33.503 31.823 -0.094 0.000 1.071 193 V HN 0.282 nan 8.190 nan 0.000 0.441 194 L N 2.424 123.611 121.223 -0.061 0.000 2.265 194 L HA 0.496 4.835 4.340 -0.002 0.000 0.288 194 L C -0.519 176.395 176.870 0.074 0.000 1.058 194 L CA -0.315 54.507 54.840 -0.030 0.000 0.809 194 L CB 1.128 43.123 42.059 -0.106 0.000 1.179 194 L HN 0.495 nan 8.230 nan 0.000 0.429 195 L N 6.416 127.675 121.223 0.060 0.000 2.265 195 L HA 0.445 4.784 4.340 -0.002 0.000 0.288 195 L C -1.880 175.044 176.870 0.090 0.000 1.058 195 L CA -1.642 53.244 54.840 0.077 0.000 0.809 195 L CB 1.102 43.193 42.059 0.053 0.000 1.179 195 L HN 0.407 nan 8.230 nan 0.000 0.429 196 P HA 0.265 nan 4.420 nan 0.000 0.282 196 P C -1.106 176.368 177.300 0.290 0.000 1.259 196 P CA -0.636 62.648 63.100 0.307 0.000 0.826 196 P CB 1.618 33.535 31.700 0.361 0.000 1.064 197 D N 0.575 121.187 120.400 0.354 0.000 2.383 197 D HA 0.154 4.793 4.640 -0.002 0.000 0.248 197 D C 0.173 176.562 176.300 0.148 0.000 1.170 197 D CA 0.020 54.105 54.000 0.142 0.000 0.977 197 D CB 0.209 41.036 40.800 0.045 0.000 1.120 197 D HN 0.249 nan 8.370 nan 0.000 0.481 198 N N 1.499 120.270 118.700 0.119 0.000 2.412 198 N HA 0.059 4.797 4.740 -0.002 0.000 0.258 198 N C 0.054 175.694 175.510 0.217 0.000 1.236 198 N CA 0.549 53.688 53.050 0.148 0.000 0.882 198 N CB 0.169 38.718 38.487 0.104 0.000 1.066 198 N HN 0.432 nan 8.380 nan 0.000 0.465 199 H N -0.616 118.507 119.070 0.089 0.000 2.883 199 H HA 0.421 4.976 4.556 -0.003 0.000 0.277 199 H C -1.308 174.135 175.328 0.192 0.000 1.451 199 H CA -0.834 55.266 56.048 0.087 0.000 1.157 199 H CB 0.658 30.371 29.762 -0.082 0.000 1.851 199 H HN 0.490 nan 8.280 nan 0.000 0.566 200 Y N -0.512 119.737 120.300 -0.086 0.000 2.644 200 Y HA 0.697 5.245 4.550 -0.002 0.000 0.338 200 Y C -1.812 173.962 175.900 -0.211 0.000 1.119 200 Y CA -1.532 56.392 58.100 -0.292 0.000 1.060 200 Y CB 1.352 39.529 38.460 -0.472 0.000 1.294 200 Y HN 0.536 nan 8.280 nan 0.000 0.472 201 L N 2.452 123.567 121.223 -0.179 0.000 2.313 201 L HA 0.543 4.882 4.340 -0.002 0.000 0.283 201 L C -0.112 176.701 176.870 -0.095 0.000 1.013 201 L CA -0.991 53.722 54.840 -0.210 0.000 0.816 201 L CB 1.983 43.930 42.059 -0.186 0.000 1.236 201 L HN 0.798 nan 8.230 nan 0.000 0.419 202 S N 1.778 117.425 115.700 -0.088 0.000 2.430 202 S HA 0.507 4.975 4.470 -0.002 0.000 0.289 202 S C -0.265 174.329 174.600 -0.011 0.000 1.143 202 S CA -0.317 57.894 58.200 0.017 0.000 1.067 202 S CB 0.467 63.694 63.200 0.044 0.000 0.964 202 S HN 0.604 nan 8.310 nan 0.000 0.485 203 T N 5.211 119.766 114.554 0.001 0.000 2.856 203 T HA 0.569 4.918 4.350 -0.002 0.000 0.283 203 T C -0.852 173.900 174.700 0.087 0.000 1.008 203 T CA -0.778 61.337 62.100 0.024 0.000 0.997 203 T CB 1.517 70.370 68.868 -0.025 0.000 0.992 203 T HN 0.769 nan 8.240 nan 0.000 0.454 204 Q N 0.515 120.387 119.800 0.118 0.000 2.331 204 Q HA 0.781 5.120 4.340 -0.002 0.000 0.272 204 Q C -1.667 174.420 176.000 0.146 0.000 1.062 204 Q CA -0.903 54.991 55.803 0.151 0.000 0.806 204 Q CB 1.946 30.777 28.738 0.154 0.000 1.312 204 Q HN 0.485 nan 8.270 nan 0.000 0.431 205 S N 0.873 116.662 115.700 0.148 0.000 2.547 205 S HA 0.877 5.346 4.470 -0.002 0.000 0.281 205 S C -1.410 173.242 174.600 0.086 0.000 1.118 205 S CA -0.642 57.588 58.200 0.050 0.000 0.947 205 S CB 1.868 64.972 63.200 -0.159 0.000 1.053 205 S HN 0.830 nan 8.310 nan 0.000 0.482 206 A N 3.073 125.918 122.820 0.041 0.000 2.343 206 A HA 0.834 5.152 4.320 -0.002 0.000 0.316 206 A C -0.952 176.623 177.584 -0.015 0.000 1.104 206 A CA -0.676 51.388 52.037 0.044 0.000 0.768 206 A CB 0.625 19.668 19.000 0.071 0.000 1.213 206 A HN 0.772 nan 8.150 nan 0.000 0.456 207 L N 2.165 123.349 121.223 -0.064 0.000 2.325 207 L HA 0.782 5.120 4.340 -0.002 0.000 0.278 207 L C 0.461 177.317 176.870 -0.024 0.000 1.023 207 L CA -0.462 54.277 54.840 -0.169 0.000 0.811 207 L CB 1.889 43.594 42.059 -0.590 0.000 1.249 207 L HN 0.934 nan 8.230 nan 0.000 0.431 208 S N 1.145 116.910 115.700 0.108 0.000 2.752 208 S HA 0.687 5.155 4.470 -0.002 0.000 0.284 208 S C -1.337 173.384 174.600 0.202 0.000 1.189 208 S CA -1.120 57.205 58.200 0.209 0.000 0.835 208 S CB 2.574 65.837 63.200 0.106 0.000 1.192 208 S HN 0.404 nan 8.310 nan 0.000 0.506 209 K N 0.815 121.292 120.400 0.128 0.000 2.375 209 K HA 0.480 4.799 4.320 -0.002 0.000 0.249 209 K C -1.742 174.983 176.600 0.207 0.000 0.942 209 K CA -0.519 55.839 56.287 0.119 0.000 0.806 209 K CB 1.854 34.355 32.500 0.001 0.000 1.227 209 K HN 0.790 nan 8.250 nan 0.000 0.430 210 D N 3.587 124.215 120.400 0.380 0.000 2.339 210 D HA 0.122 4.761 4.640 -0.002 0.000 0.241 210 D C -1.349 174.967 176.300 0.027 0.000 1.183 210 D CA -2.063 51.977 54.000 0.066 0.000 0.859 210 D CB 1.191 41.899 40.800 -0.152 0.000 1.067 210 D HN 0.103 nan 8.370 nan 0.000 0.484 211 P HA -0.112 nan 4.420 nan 0.000 0.221 211 P C 0.238 177.525 177.300 -0.023 0.000 1.145 211 P CA 0.717 63.822 63.100 0.007 0.000 0.795 211 P CB 0.477 32.180 31.700 0.006 0.000 0.775 212 N N -0.255 118.411 118.700 -0.057 0.000 2.214 212 N HA 0.043 4.782 4.740 -0.002 0.000 0.214 212 N C 0.086 175.529 175.510 -0.111 0.000 1.132 212 N CA 0.140 53.149 53.050 -0.068 0.000 0.856 212 N CB 0.340 38.791 38.487 -0.060 0.000 1.020 212 N HN 0.212 nan 8.380 nan 0.000 0.509 213 E N 1.252 121.341 120.200 -0.185 0.000 2.109 213 E HA 0.203 4.552 4.350 -0.002 0.000 0.278 213 E C 0.466 176.968 176.600 -0.163 0.000 0.954 213 E CA -0.321 55.901 56.400 -0.297 0.000 0.779 213 E CB 0.699 29.939 29.700 -0.765 0.000 1.093 213 E HN -0.251 nan 8.360 nan 0.000 0.401 214 K N 3.218 123.570 120.400 -0.081 0.000 2.379 214 K HA 0.173 4.491 4.320 -0.002 0.000 0.194 214 K C 0.224 176.847 176.600 0.038 0.000 1.031 214 K CA 0.222 56.505 56.287 -0.007 0.000 1.037 214 K CB 0.133 32.629 32.500 -0.008 0.000 0.824 214 K HN 0.400 nan 8.250 nan 0.000 0.516 215 R N 1.424 121.943 120.500 0.030 0.000 2.615 215 R HA 0.080 4.419 4.340 -0.002 0.000 0.270 215 R C -0.059 176.386 176.300 0.242 0.000 1.081 215 R CA -0.544 55.618 56.100 0.104 0.000 1.154 215 R CB 0.333 30.681 30.300 0.081 0.000 1.063 215 R HN -0.077 nan 8.270 nan 0.000 0.519 216 D N 1.892 122.455 120.400 0.271 0.000 2.383 216 D HA 0.019 4.658 4.640 -0.002 0.000 0.252 216 D C -0.473 176.130 176.300 0.505 0.000 1.166 216 D CA 0.594 54.822 54.000 0.380 0.000 0.879 216 D CB 0.377 41.389 40.800 0.354 0.000 1.164 216 D HN 0.530 nan 8.370 nan 0.000 0.462 217 H N 1.431 120.541 119.070 0.067 0.000 2.933 217 H HA 0.548 5.103 4.556 -0.002 0.000 0.310 217 H C -1.568 173.161 175.328 -0.998 0.000 1.351 217 H CA -1.150 54.673 56.048 -0.375 0.000 1.137 217 H CB 0.946 30.603 29.762 -0.176 0.000 1.853 217 H HN 0.425 nan 8.280 nan 0.000 0.539 218 M N 1.952 120.971 119.600 -0.968 0.000 2.277 218 M HA 0.440 4.919 4.480 -0.002 0.000 0.282 218 M C -2.140 174.102 176.300 -0.097 0.000 1.074 218 M CA -0.709 54.222 55.300 -0.616 0.000 0.954 218 M CB 2.068 34.257 32.600 -0.684 0.000 1.672 218 M HN 0.374 nan 8.290 nan 0.000 0.471 219 V N 5.118 125.033 119.914 0.002 0.000 2.427 219 V HA 0.600 4.718 4.120 -0.002 0.000 0.286 219 V C -0.908 175.210 176.094 0.040 0.000 1.034 219 V CA -0.700 61.617 62.300 0.029 0.000 0.893 219 V CB 1.541 33.389 31.823 0.041 0.000 0.982 219 V HN 0.764 nan 8.190 nan 0.000 0.452 220 L N 6.305 127.552 121.223 0.041 0.000 2.385 220 L HA 0.766 5.104 4.340 -0.002 0.000 0.273 220 L C -1.173 175.673 176.870 -0.040 0.000 0.990 220 L CA -0.448 54.414 54.840 0.036 0.000 0.821 220 L CB 1.696 43.865 42.059 0.183 0.000 1.279 220 L HN 0.613 nan 8.230 nan 0.000 0.412 221 L N 4.471 125.654 121.223 -0.067 0.000 2.349 221 L HA 0.689 5.027 4.340 -0.002 0.000 0.278 221 L C -1.026 175.730 176.870 -0.190 0.000 0.996 221 L CA 0.130 54.882 54.840 -0.146 0.000 0.825 221 L CB 1.563 43.580 42.059 -0.071 0.000 1.243 221 L HN 0.827 nan 8.230 nan 0.000 0.412 222 E N 3.780 123.762 120.200 -0.364 0.000 2.314 222 E HA 0.559 4.907 4.350 -0.002 0.000 0.272 222 E C -1.954 174.327 176.600 -0.532 0.000 0.884 222 E CA -0.607 55.621 56.400 -0.287 0.000 0.753 222 E CB 1.552 31.161 29.700 -0.151 0.000 1.213 222 E HN 0.515 nan 8.360 nan 0.000 0.432 223 F N 2.227 122.185 119.950 0.013 0.000 2.529 223 F HA 0.519 5.044 4.527 -0.002 0.000 0.320 223 F C -0.734 175.069 175.800 0.005 0.000 1.118 223 F CA -0.717 57.297 58.000 0.023 0.000 0.915 223 F CB 2.075 41.092 39.000 0.027 0.000 1.161 223 F HN 0.127 nan 8.300 nan 0.000 0.445 224 V N 2.011 122.020 119.914 0.159 0.000 2.686 224 V HA 0.645 4.763 4.120 -0.002 0.000 0.306 224 V C -0.716 175.387 176.094 0.016 0.000 1.065 224 V CA -0.649 61.681 62.300 0.051 0.000 0.894 224 V CB 2.263 34.080 31.823 -0.010 0.000 1.004 224 V HN 0.797 nan 8.190 nan 0.000 0.424 225 T N 3.279 117.803 114.554 -0.051 0.000 2.881 225 T HA 0.729 5.077 4.350 -0.002 0.000 0.290 225 T C 0.015 174.554 174.700 -0.269 0.000 1.000 225 T CA -0.307 61.720 62.100 -0.123 0.000 0.978 225 T CB 1.854 70.676 68.868 -0.076 0.000 0.997 225 T HN 0.994 nan 8.240 nan 0.000 0.443 226 A N 2.131 124.687 122.820 -0.440 0.000 2.371 226 A HA 0.884 5.202 4.320 -0.002 0.000 0.257 226 A C 0.310 177.604 177.584 -0.482 0.000 1.089 226 A CA -0.215 51.464 52.037 -0.596 0.000 0.794 226 A CB 0.106 18.372 19.000 -1.222 0.000 1.029 226 A HN 1.250 nan 8.150 nan 0.000 0.488 227 A N -0.180 122.283 122.820 -0.594 0.000 2.515 227 A HA 0.809 5.127 4.320 -0.002 0.000 0.299 227 A C 0.638 177.880 177.584 -0.570 0.000 1.179 227 A CA -0.023 51.672 52.037 -0.570 0.000 0.656 227 A CB 0.101 18.705 19.000 -0.659 0.000 1.306 227 A HN 2.619 nan 8.150 nan 0.000 0.459 228 G N -1.506 107.160 108.800 -0.224 0.000 2.195 228 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.224 228 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.224 228 G C -0.108 174.848 174.900 0.092 0.000 0.990 228 G CA 0.283 45.447 45.100 0.107 0.000 0.639 228 G HN 1.165 nan 8.290 nan 0.000 0.514 229 I N 1.885 122.482 120.570 0.045 0.000 2.534 229 I HA 0.489 4.658 4.170 -0.002 0.000 0.288 229 I C 0.578 176.818 176.117 0.204 0.000 1.077 229 I CA -0.365 60.979 61.300 0.074 0.000 1.051 229 I CB 2.252 40.229 38.000 -0.039 0.000 1.234 229 I HN 0.248 nan 8.210 nan 0.000 0.425 230 T N 0.000 114.625 114.554 0.118 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.105 62.100 0.009 0.000 1.349 230 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658