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 1qjx_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.412 123.642 121.223 0.011 0.000 2.418 2 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 2 L C -1.433 175.448 176.870 0.019 0.000 1.135 2 L CA -1.208 53.641 54.840 0.014 0.000 0.870 2 L CB 0.143 42.210 42.059 0.013 0.000 1.154 2 L HN 0.350 nan 8.230 nan 0.000 0.462 3 P HA 0.184 nan 4.420 nan 0.000 0.267 3 P C -1.026 176.302 177.300 0.046 0.000 1.205 3 P CA -0.125 62.994 63.100 0.033 0.000 0.765 3 P CB 0.916 32.636 31.700 0.033 0.000 0.828 4 V N 1.107 121.054 119.914 0.056 0.000 3.001 4 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 4 V C -1.362 174.808 176.094 0.127 0.000 1.099 4 V CA -1.178 61.169 62.300 0.079 0.000 0.989 4 V CB 2.255 34.107 31.823 0.049 0.000 1.040 4 V HN 0.483 nan 8.190 nan 0.000 0.434 5 Y N 1.805 122.106 120.300 0.001 0.000 2.338 5 Y HA 0.701 5.251 4.550 -0.000 0.000 0.328 5 Y C -0.354 175.547 175.900 0.002 0.000 0.965 5 Y CA -0.824 57.277 58.100 0.002 0.000 1.208 5 Y CB 1.596 40.057 38.460 0.002 0.000 1.132 5 Y HN 0.681 nan 8.280 nan 0.000 0.469 6 V N 6.181 125.949 119.914 -0.244 0.000 2.479 6 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 6 V C 0.538 176.498 176.094 -0.223 0.000 1.031 6 V CA 0.315 62.513 62.300 -0.169 0.000 1.038 6 V CB 0.535 32.261 31.823 -0.162 0.000 0.981 6 V HN 0.874 nan 8.190 nan 0.000 0.478 7 T N 4.427 118.974 114.554 -0.012 0.000 2.928 7 T HA 0.548 4.898 4.350 -0.000 0.000 0.284 7 T C -2.539 172.173 174.700 0.019 0.000 1.008 7 T CA -2.168 59.972 62.100 0.067 0.000 1.057 7 T CB 1.487 70.442 68.868 0.144 0.000 1.018 7 T HN 0.431 nan 8.240 nan 0.000 0.493 8 P HA 0.333 nan 4.420 nan 0.000 0.266 8 P C 1.151 178.464 177.300 0.022 0.000 1.195 8 P CA 1.071 64.183 63.100 0.020 0.000 0.768 8 P CB 0.222 31.943 31.700 0.034 0.000 0.838 9 G N 1.043 109.852 108.800 0.014 0.000 2.284 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 9 G C 0.431 175.343 174.900 0.020 0.000 1.009 9 G CA -0.065 45.046 45.100 0.018 0.000 0.625 9 G HN 0.604 nan 8.290 nan 0.000 0.501 10 S N 0.852 116.559 115.700 0.013 0.000 2.558 10 S HA 0.388 4.858 4.470 -0.000 0.000 0.291 10 S C 1.728 176.336 174.600 0.013 0.000 1.306 10 S CA 1.667 59.873 58.200 0.010 0.000 1.056 10 S CB 0.783 63.979 63.200 -0.006 0.000 0.836 10 S HN 2.197 nan 8.310 nan 0.000 0.504 11 G N 1.608 110.420 108.800 0.020 0.000 2.220 11 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.269 11 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.269 11 G C 0.140 175.069 174.900 0.050 0.000 0.977 11 G CA 0.699 45.814 45.100 0.024 0.000 0.634 11 G HN 0.913 nan 8.290 nan 0.000 0.539 12 Q N -0.605 119.230 119.800 0.059 0.000 2.382 12 Q HA 0.625 4.965 4.340 -0.000 0.000 0.229 12 Q C -0.577 175.524 176.000 0.169 0.000 1.006 12 Q CA -0.688 55.166 55.803 0.086 0.000 0.916 12 Q CB 1.040 29.808 28.738 0.049 0.000 1.235 12 Q HN 0.673 nan 8.270 nan 0.000 0.512 13 F N 2.430 122.376 119.950 -0.006 0.000 2.434 13 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 13 F C -1.464 174.333 175.800 -0.006 0.000 1.115 13 F CA -1.692 56.304 58.000 -0.007 0.000 1.010 13 F CB 1.449 40.445 39.000 -0.007 0.000 1.234 13 F HN 0.705 nan 8.300 nan 0.000 0.439 14 M N 6.000 125.540 119.600 -0.100 0.000 2.180 14 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 14 M C 0.882 176.947 176.300 -0.390 0.000 1.125 14 M CA -0.160 54.968 55.300 -0.286 0.000 1.031 14 M CB 1.641 34.185 32.600 -0.092 0.000 1.623 14 M HN 0.781 nan 8.290 nan 0.000 0.451 15 T N -1.143 113.066 114.554 -0.574 0.000 2.977 15 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 15 T C 1.061 175.715 174.700 -0.076 0.000 1.105 15 T CA 1.654 63.549 62.100 -0.341 0.000 1.116 15 T CB -0.883 67.816 68.868 -0.281 0.000 0.878 15 T HN 0.815 nan 8.240 nan 0.000 0.509 16 T N -0.193 114.316 114.554 -0.075 0.000 3.129 16 T HA 0.215 4.565 4.350 -0.000 0.000 0.267 16 T C 0.143 174.845 174.700 0.003 0.000 1.018 16 T CA -0.481 61.604 62.100 -0.025 0.000 0.903 16 T CB -0.254 68.591 68.868 -0.037 0.000 1.067 16 T HN 0.579 nan 8.240 nan 0.000 0.549 17 D N 1.022 121.439 120.400 0.027 0.000 2.371 17 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 17 D C -0.482 175.846 176.300 0.047 0.000 1.218 17 D CA -0.361 53.665 54.000 0.043 0.000 0.945 17 D CB 0.521 41.365 40.800 0.075 0.000 1.137 17 D HN 0.118 nan 8.370 nan 0.000 0.464 18 D N 0.276 120.698 120.400 0.036 0.000 2.468 18 D HA 0.183 4.823 4.640 -0.000 0.000 0.272 18 D C -0.800 175.514 176.300 0.024 0.000 1.221 18 D CA -0.556 53.461 54.000 0.028 0.000 0.860 18 D CB 0.049 40.860 40.800 0.018 0.000 1.190 18 D HN 0.265 nan 8.370 nan 0.000 0.509 19 M N 0.144 119.760 119.600 0.027 0.000 2.849 19 M HA 0.470 4.950 4.480 -0.000 0.000 0.299 19 M C 0.294 176.598 176.300 0.007 0.000 1.223 19 M CA -0.773 54.537 55.300 0.017 0.000 0.856 19 M CB 1.016 33.629 32.600 0.021 0.000 1.680 19 M HN 0.073 nan 8.290 nan 0.000 0.506 20 Q N 0.538 120.337 119.800 -0.001 0.000 2.204 20 Q HA 0.738 5.078 4.340 -0.000 0.000 0.254 20 Q C -0.868 175.121 176.000 -0.018 0.000 0.981 20 Q CA -0.706 55.091 55.803 -0.010 0.000 0.897 20 Q CB 2.180 30.912 28.738 -0.011 0.000 1.273 20 Q HN 0.817 nan 8.270 nan 0.000 0.464 21 S N -0.366 115.318 115.700 -0.026 0.000 2.537 21 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 21 S C -2.699 171.877 174.600 -0.040 0.000 1.148 21 S CA -1.314 56.865 58.200 -0.035 0.000 0.868 21 S CB 0.678 63.853 63.200 -0.043 0.000 1.115 21 S HN 0.502 nan 8.310 nan 0.000 0.461 22 P HA 0.209 nan 4.420 nan 0.000 0.267 22 P C -0.464 176.805 177.300 -0.053 0.000 1.200 22 P CA -0.259 62.810 63.100 -0.051 0.000 0.772 22 P CB 0.115 31.785 31.700 -0.050 0.000 0.855 23 C N 2.087 121.351 119.300 -0.059 0.000 2.347 23 C HA 0.504 4.964 4.460 -0.000 0.000 0.353 23 C C 1.842 176.800 174.990 -0.053 0.000 1.273 23 C CA 0.170 59.155 59.018 -0.054 0.000 1.861 23 C CB -0.632 27.077 27.740 -0.052 0.000 2.420 23 C HN 0.752 nan 8.230 nan 0.000 0.542 24 A N 5.158 127.949 122.820 -0.049 0.000 2.067 24 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 24 A C 0.895 178.465 177.584 -0.024 0.000 1.158 24 A CA 1.046 53.059 52.037 -0.040 0.000 0.661 24 A CB -0.207 18.764 19.000 -0.048 0.000 0.801 24 A HN 0.844 nan 8.150 nan 0.000 0.452 25 L N 1.834 123.039 121.223 -0.029 0.000 2.506 25 L HA 0.278 4.618 4.340 -0.000 0.000 0.247 25 L C -2.470 174.456 176.870 0.094 0.000 1.141 25 L CA -1.891 52.959 54.840 0.017 0.000 0.973 25 L CB 0.968 42.967 42.059 -0.100 0.000 1.319 25 L HN 0.098 nan 8.230 nan 0.000 0.455 26 P HA -0.080 nan 4.420 nan 0.000 0.269 26 P C 0.340 177.799 177.300 0.266 0.000 1.209 26 P CA 0.226 63.301 63.100 -0.042 0.000 0.776 26 P CB 0.646 32.146 31.700 -0.333 0.000 0.876 27 W N -1.742 119.615 121.300 0.096 0.000 1.635 27 W HA -0.249 4.411 4.660 -0.000 0.000 0.241 27 W C 0.486 177.084 176.519 0.132 0.000 0.979 27 W CA 0.345 57.746 57.345 0.093 0.000 0.421 27 W CB -2.485 27.015 29.460 0.066 0.000 1.984 27 W HN 0.482 nan 8.180 nan 0.000 1.327 28 Y N 2.754 123.196 120.300 0.237 0.000 2.610 28 Y HA 0.182 4.732 4.550 -0.000 0.000 0.332 28 Y C 0.913 176.914 175.900 0.168 0.000 1.201 28 Y CA 1.105 59.308 58.100 0.171 0.000 1.465 28 Y CB 0.221 38.743 38.460 0.103 0.000 1.283 28 Y HN -0.003 nan 8.280 nan 0.000 0.563 29 H N 8.309 127.062 119.070 -0.528 0.000 2.595 29 H HA 0.342 4.898 4.556 -0.000 0.000 0.313 29 H C -2.401 172.586 175.328 -0.569 0.000 1.023 29 H CA -2.242 53.588 56.048 -0.364 0.000 1.218 29 H CB 1.142 30.784 29.762 -0.200 0.000 1.403 29 H HN 0.624 nan 8.280 nan 0.000 0.477 30 P HA -0.003 nan 4.420 nan 0.000 0.268 30 P C -0.242 176.884 177.300 -0.290 0.000 1.208 30 P CA -0.146 62.783 63.100 -0.285 0.000 0.777 30 P CB 0.549 32.179 31.700 -0.116 0.000 0.875 31 T N 1.672 116.166 114.554 -0.100 0.000 2.940 31 T HA 0.054 4.404 4.350 -0.000 0.000 0.309 31 T C 0.477 175.148 174.700 -0.047 0.000 1.056 31 T CA -0.291 61.782 62.100 -0.045 0.000 1.137 31 T CB 0.069 68.940 68.868 0.005 0.000 0.976 31 T HN 0.431 nan 8.240 nan 0.000 0.547 32 K N 3.197 123.592 120.400 -0.008 0.000 2.485 32 K HA 0.040 4.360 4.320 -0.000 0.000 0.277 32 K C 0.012 176.617 176.600 0.009 0.000 0.990 32 K CA -0.047 56.245 56.287 0.009 0.000 0.994 32 K CB 0.571 33.095 32.500 0.041 0.000 0.906 32 K HN 0.589 nan 8.250 nan 0.000 0.488 33 E N 3.434 123.641 120.200 0.011 0.000 2.338 33 E HA 0.166 4.516 4.350 -0.000 0.000 0.272 33 E C -0.101 176.523 176.600 0.040 0.000 1.029 33 E CA -0.529 55.883 56.400 0.019 0.000 0.872 33 E CB 0.610 30.323 29.700 0.021 0.000 1.015 33 E HN 0.576 nan 8.360 nan 0.000 0.417 34 I N -0.053 120.542 120.570 0.042 0.000 2.910 34 I HA 0.477 4.647 4.170 -0.000 0.000 0.310 34 I C -0.537 175.642 176.117 0.103 0.000 1.043 34 I CA -1.183 60.160 61.300 0.073 0.000 1.053 34 I CB 1.142 39.174 38.000 0.053 0.000 1.242 34 I HN 0.357 nan 8.210 nan 0.000 0.452 35 F N 4.415 124.365 119.950 -0.001 0.000 2.467 35 F HA 0.603 5.130 4.527 -0.000 0.000 0.362 35 F C -0.691 175.107 175.800 -0.002 0.000 1.090 35 F CA -0.416 57.583 58.000 -0.002 0.000 1.202 35 F CB 0.389 39.388 39.000 -0.002 0.000 1.113 35 F HN 0.247 nan 8.300 nan 0.000 0.541 36 I N 8.066 128.147 120.570 -0.814 0.000 2.447 36 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 36 I C -2.229 173.328 176.117 -0.934 0.000 1.023 36 I CA -2.106 58.788 61.300 -0.676 0.000 1.083 36 I CB 1.722 39.535 38.000 -0.311 0.000 1.245 36 I HN 0.473 nan 8.210 nan 0.000 0.434 37 P HA 0.230 nan 4.420 nan 0.000 0.269 37 P C 0.653 177.811 177.300 -0.238 0.000 1.215 37 P CA 0.263 63.096 63.100 -0.445 0.000 0.780 37 P CB 0.664 32.263 31.700 -0.169 0.000 0.898 38 G N 0.003 108.726 108.800 -0.128 0.000 2.132 38 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 38 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 38 G C 0.065 174.921 174.900 -0.072 0.000 1.000 38 G CA -0.182 44.871 45.100 -0.079 0.000 0.693 38 G HN 0.710 nan 8.290 nan 0.000 0.515 39 E N 0.049 120.206 120.200 -0.072 0.000 2.384 39 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 39 E C 0.117 176.703 176.600 -0.023 0.000 1.012 39 E CA -0.268 56.103 56.400 -0.048 0.000 0.901 39 E CB 0.733 30.417 29.700 -0.028 0.000 0.967 39 E HN 0.175 nan 8.360 nan 0.000 0.435 40 V N 5.274 125.175 119.914 -0.022 0.000 2.513 40 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 40 V C 0.562 176.651 176.094 -0.008 0.000 1.035 40 V CA -0.491 61.801 62.300 -0.014 0.000 0.889 40 V CB 1.698 33.511 31.823 -0.017 0.000 0.988 40 V HN 0.790 nan 8.190 nan 0.000 0.440 41 K N 2.004 122.403 120.400 -0.002 0.000 2.435 41 K HA 0.278 4.598 4.320 -0.000 0.000 0.199 41 K C 0.376 176.978 176.600 0.004 0.000 1.153 41 K CA 0.072 56.360 56.287 0.002 0.000 0.974 41 K CB 0.550 33.053 32.500 0.005 0.000 0.997 41 K HN 0.616 nan 8.250 nan 0.000 0.547 42 N N 0.461 119.164 118.700 0.005 0.000 2.324 42 N HA 0.160 4.900 4.740 -0.000 0.000 0.285 42 N C 0.332 175.851 175.510 0.014 0.000 1.076 42 N CA -0.175 52.881 53.050 0.010 0.000 0.864 42 N CB 1.733 40.223 38.487 0.005 0.000 1.632 42 N HN -0.129 nan 8.380 nan 0.000 0.478 43 L N 2.211 123.451 121.223 0.028 0.000 2.261 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 43 L C 2.167 179.058 176.870 0.035 0.000 1.114 43 L CA 0.780 55.645 54.840 0.042 0.000 0.777 43 L CB -0.233 41.881 42.059 0.092 0.000 0.910 43 L HN 0.597 nan 8.230 nan 0.000 0.440 44 I N 0.394 120.979 120.570 0.024 0.000 2.454 44 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 44 I C 2.268 178.394 176.117 0.015 0.000 1.156 44 I CA 1.507 62.829 61.300 0.038 0.000 1.433 44 I CB -0.175 37.842 38.000 0.028 0.000 1.082 44 I HN 0.243 nan 8.210 nan 0.000 0.432 45 E N -0.413 119.789 120.200 0.004 0.000 2.204 45 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 45 E C 2.080 178.669 176.600 -0.019 0.000 0.990 45 E CA 1.511 57.906 56.400 -0.009 0.000 0.821 45 E CB -0.213 29.483 29.700 -0.008 0.000 0.750 45 E HN 0.543 nan 8.360 nan 0.000 0.477 46 M N -0.607 118.986 119.600 -0.012 0.000 2.476 46 M HA -0.011 4.469 4.480 -0.000 0.000 0.262 46 M C 1.912 178.184 176.300 -0.047 0.000 1.111 46 M CA 0.453 55.739 55.300 -0.023 0.000 1.127 46 M CB 0.405 33.002 32.600 -0.006 0.000 1.376 46 M HN 0.127 nan 8.290 nan 0.000 0.465 47 C N 0.423 119.695 119.300 -0.046 0.000 2.500 47 C HA -0.019 4.441 4.460 -0.000 0.000 0.273 47 C C 2.148 177.027 174.990 -0.185 0.000 1.428 47 C CA 0.537 59.478 59.018 -0.128 0.000 1.766 47 C CB -1.155 26.536 27.740 -0.081 0.000 1.817 47 C HN 0.537 nan 8.230 nan 0.000 0.543 48 Q N 0.060 119.793 119.800 -0.113 0.000 2.319 48 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 48 Q C -0.016 175.914 176.000 -0.116 0.000 0.896 48 Q CA 0.284 56.017 55.803 -0.117 0.000 0.942 48 Q CB 0.492 29.188 28.738 -0.070 0.000 1.083 48 Q HN 0.426 nan 8.270 nan 0.000 0.510 49 V N 1.679 121.528 119.914 -0.110 0.000 2.427 49 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 49 V C -0.167 175.864 176.094 -0.104 0.000 1.034 49 V CA -0.895 61.348 62.300 -0.096 0.000 0.893 49 V CB 1.639 33.422 31.823 -0.068 0.000 0.982 49 V HN 0.084 nan 8.190 nan 0.000 0.452 50 D N 3.343 123.683 120.400 -0.100 0.000 2.425 50 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 50 D C 0.430 176.748 176.300 0.030 0.000 1.147 50 D CA 0.475 54.443 54.000 -0.054 0.000 0.879 50 D CB 1.230 41.973 40.800 -0.094 0.000 1.179 50 D HN 0.822 nan 8.370 nan 0.000 0.456 51 T N -1.007 113.563 114.554 0.026 0.000 2.901 51 T HA 0.614 4.964 4.350 -0.000 0.000 0.293 51 T C 0.085 174.747 174.700 -0.063 0.000 1.084 51 T CA -1.012 61.081 62.100 -0.012 0.000 1.008 51 T CB 0.829 69.664 68.868 -0.055 0.000 1.170 51 T HN 0.145 nan 8.240 nan 0.000 0.509 52 L N 1.392 122.496 121.223 -0.199 0.000 2.371 52 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 52 L C -0.031 176.803 176.870 -0.059 0.000 1.124 52 L CA -0.910 53.737 54.840 -0.321 0.000 0.816 52 L CB 0.520 42.236 42.059 -0.572 0.000 1.129 52 L HN 0.546 nan 8.230 nan 0.000 0.448 53 I N 4.791 125.345 120.570 -0.027 0.000 2.325 53 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 53 I C -1.760 174.440 176.117 0.138 0.000 1.019 53 I CA -1.695 59.643 61.300 0.063 0.000 1.302 53 I CB 1.324 39.329 38.000 0.009 0.000 1.401 53 I HN 0.386 nan 8.210 nan 0.000 0.485 54 P HA 0.087 nan 4.420 nan 0.000 0.226 54 P C 0.942 178.137 177.300 -0.175 0.000 1.783 54 P CA 0.225 63.137 63.100 -0.314 0.000 0.980 54 P CB 0.109 31.561 31.700 -0.414 0.000 1.967 55 I N 0.712 121.211 120.570 -0.118 0.000 2.361 55 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 55 I C 1.065 177.111 176.117 -0.120 0.000 1.133 55 I CA 1.139 62.361 61.300 -0.130 0.000 1.413 55 I CB 0.086 37.950 38.000 -0.226 0.000 1.073 55 I HN -0.012 nan 8.210 nan 0.000 0.424 56 N N 0.642 119.266 118.700 -0.126 0.000 2.558 56 N HA 0.056 4.796 4.740 -0.000 0.000 0.281 56 N C 0.052 175.495 175.510 -0.111 0.000 1.219 56 N CA 0.098 53.092 53.050 -0.094 0.000 0.942 56 N CB -0.139 38.306 38.487 -0.070 0.000 1.241 56 N HN 0.194 nan 8.380 nan 0.000 0.511 57 S N -1.067 114.562 115.700 -0.118 0.000 3.811 57 S HA 0.067 4.537 4.470 -0.000 0.000 0.205 57 S C 0.686 175.240 174.600 -0.077 0.000 1.445 57 S CA -0.770 57.359 58.200 -0.119 0.000 1.097 57 S CB -1.111 62.017 63.200 -0.120 0.000 1.350 57 S HN 0.322 nan 8.310 nan 0.000 0.471 58 T N -1.519 112.996 114.554 -0.063 0.000 2.868 58 T HA 0.220 4.570 4.350 -0.000 0.000 0.292 58 T C 1.036 175.706 174.700 -0.050 0.000 1.028 58 T CA -0.595 61.478 62.100 -0.046 0.000 1.059 58 T CB 0.885 69.732 68.868 -0.035 0.000 0.991 58 T HN 0.401 nan 8.240 nan 0.000 0.531 59 Q N 0.762 120.537 119.800 -0.042 0.000 2.152 59 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 59 Q C 2.219 178.196 176.000 -0.037 0.000 0.985 59 Q CA 2.147 57.925 55.803 -0.041 0.000 0.863 59 Q CB -0.426 28.291 28.738 -0.034 0.000 0.904 59 Q HN 0.930 nan 8.270 nan 0.000 0.422 60 S N -0.458 115.223 115.700 -0.033 0.000 2.489 60 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 60 S C 1.377 175.957 174.600 -0.033 0.000 0.995 60 S CA 0.750 58.932 58.200 -0.029 0.000 0.934 60 S CB -0.000 63.186 63.200 -0.023 0.000 0.771 60 S HN 0.365 nan 8.310 nan 0.000 0.522 61 N N 1.162 119.835 118.700 -0.044 0.000 2.409 61 N HA 0.291 5.031 4.740 -0.000 0.000 0.174 61 N C 0.333 175.801 175.510 -0.070 0.000 1.037 61 N CA 0.085 53.102 53.050 -0.055 0.000 0.898 61 N CB -0.148 38.300 38.487 -0.066 0.000 1.010 61 N HN 0.440 nan 8.380 nan 0.000 0.445 62 I N 0.926 121.452 120.570 -0.074 0.000 2.741 62 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 62 I C 1.333 177.417 176.117 -0.054 0.000 1.192 62 I CA 0.753 62.005 61.300 -0.080 0.000 1.426 62 I CB 0.076 38.034 38.000 -0.069 0.000 1.367 62 I HN 0.314 nan 8.210 nan 0.000 0.563 63 G N 4.261 113.031 108.800 -0.050 0.000 2.144 63 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 63 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 63 G C -0.123 174.771 174.900 -0.010 0.000 0.988 63 G CA -0.506 44.582 45.100 -0.021 0.000 0.659 63 G HN 0.657 nan 8.290 nan 0.000 0.522 64 N N -0.701 117.986 118.700 -0.021 0.000 2.242 64 N HA 0.438 5.178 4.740 -0.000 0.000 0.292 64 N C 1.571 177.093 175.510 0.019 0.000 1.125 64 N CA 0.122 53.172 53.050 -0.001 0.000 0.783 64 N CB 2.304 40.783 38.487 -0.013 0.000 1.558 64 N HN 0.484 nan 8.380 nan 0.000 0.472 65 V N 0.461 120.413 119.914 0.063 0.000 2.594 65 V HA -0.147 3.973 4.120 -0.000 0.000 0.253 65 V C 1.961 178.122 176.094 0.111 0.000 1.069 65 V CA 2.159 64.543 62.300 0.141 0.000 1.082 65 V CB -0.908 30.978 31.823 0.106 0.000 0.680 65 V HN 0.709 nan 8.190 nan 0.000 0.469 66 S N 2.129 117.850 115.700 0.036 0.000 2.500 66 S HA -0.221 4.249 4.470 -0.000 0.000 0.239 66 S C 1.864 176.445 174.600 -0.032 0.000 0.989 66 S CA 1.670 59.877 58.200 0.013 0.000 0.951 66 S CB -0.968 62.231 63.200 -0.001 0.000 0.759 66 S HN 0.897 nan 8.310 nan 0.000 0.523 67 M N -1.576 117.960 119.600 -0.108 0.000 2.557 67 M HA 0.197 4.677 4.480 -0.000 0.000 0.259 67 M C 0.817 176.929 176.300 -0.313 0.000 1.086 67 M CA 1.052 56.213 55.300 -0.232 0.000 1.096 67 M CB -0.689 31.709 32.600 -0.337 0.000 1.424 67 M HN 0.166 nan 8.290 nan 0.000 0.488 68 Y N 1.745 122.011 120.300 -0.058 0.000 2.457 68 Y HA 0.257 4.807 4.550 -0.000 0.000 0.263 68 Y C 0.908 176.755 175.900 -0.089 0.000 1.164 68 Y CA -0.129 57.917 58.100 -0.089 0.000 1.274 68 Y CB 0.044 38.441 38.460 -0.104 0.000 1.097 68 Y HN 0.341 nan 8.280 nan 0.000 0.523 69 T N -2.439 112.149 114.554 0.056 0.000 2.908 69 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 69 T C -0.806 173.912 174.700 0.031 0.000 1.034 69 T CA -0.817 61.309 62.100 0.044 0.000 1.010 69 T CB 2.162 71.057 68.868 0.046 0.000 1.068 69 T HN -0.263 nan 8.240 nan 0.000 0.481 70 V N 2.147 122.099 119.914 0.063 0.000 2.495 70 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 70 V C 0.254 176.412 176.094 0.108 0.000 1.031 70 V CA -0.699 61.650 62.300 0.082 0.000 0.871 70 V CB 1.978 33.877 31.823 0.126 0.000 0.988 70 V HN 1.155 nan 8.190 nan 0.000 0.432 71 T N 6.533 121.140 114.554 0.088 0.000 2.837 71 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 71 T C -0.327 174.443 174.700 0.117 0.000 0.984 71 T CA -0.189 61.962 62.100 0.085 0.000 1.049 71 T CB 0.763 69.654 68.868 0.039 0.000 0.947 71 T HN 0.342 nan 8.240 nan 0.000 0.472 72 L N 2.601 123.916 121.223 0.154 0.000 2.333 72 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 72 L C 0.191 176.973 176.870 -0.146 0.000 1.010 72 L CA -0.735 54.234 54.840 0.216 0.000 0.818 72 L CB 2.005 44.353 42.059 0.482 0.000 1.306 72 L HN 0.826 nan 8.230 nan 0.000 0.430 73 S N 0.515 116.046 115.700 -0.283 0.000 2.587 73 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 73 S C -3.146 171.135 174.600 -0.533 0.000 1.154 73 S CA -1.411 56.287 58.200 -0.837 0.000 0.824 73 S CB 1.742 64.692 63.200 -0.417 0.000 1.118 73 S HN 0.230 nan 8.310 nan 0.000 0.462 74 P HA 0.239 nan 4.420 nan 0.000 0.264 74 P C -0.810 176.365 177.300 -0.209 0.000 1.193 74 P CA 0.152 63.168 63.100 -0.140 0.000 0.763 74 P CB 0.262 31.941 31.700 -0.035 0.000 0.810 75 Q N 1.365 121.009 119.800 -0.259 0.000 2.215 75 Q HA 0.334 4.674 4.340 -0.000 0.000 0.256 75 Q C 0.990 176.896 176.000 -0.157 0.000 0.972 75 Q CA -0.137 55.498 55.803 -0.280 0.000 0.889 75 Q CB 1.122 29.575 28.738 -0.475 0.000 1.281 75 Q HN 0.466 nan 8.270 nan 0.000 0.456 76 T N -3.150 111.333 114.554 -0.119 0.000 2.985 76 T HA 0.293 4.643 4.350 -0.000 0.000 0.254 76 T C 0.360 175.023 174.700 -0.062 0.000 1.021 76 T CA 0.005 62.061 62.100 -0.074 0.000 0.957 76 T CB 0.675 69.509 68.868 -0.056 0.000 1.047 76 T HN 0.160 nan 8.240 nan 0.000 0.511 77 K N 1.394 121.750 120.400 -0.073 0.000 2.324 77 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 77 K C -0.717 175.854 176.600 -0.049 0.000 0.932 77 K CA -0.681 55.579 56.287 -0.044 0.000 0.799 77 K CB 2.587 35.072 32.500 -0.025 0.000 1.154 77 K HN 0.167 nan 8.250 nan 0.000 0.425 78 L N 1.279 122.490 121.223 -0.020 0.000 2.453 78 L HA 0.191 4.531 4.340 -0.000 0.000 0.261 78 L C 0.987 177.889 176.870 0.055 0.000 1.179 78 L CA 0.064 54.905 54.840 0.001 0.000 0.813 78 L CB 0.548 42.608 42.059 0.002 0.000 1.110 78 L HN 0.959 nan 8.230 nan 0.000 0.466 79 A N 0.770 123.653 122.820 0.106 0.000 2.783 79 A HA -0.173 4.147 4.320 -0.000 0.000 0.292 79 A C 0.514 178.297 177.584 0.333 0.000 1.495 79 A CA 0.595 52.747 52.037 0.192 0.000 0.787 79 A CB -1.797 17.247 19.000 0.074 0.000 1.017 79 A HN 0.701 nan 8.150 nan 0.000 0.516 80 E N 0.325 120.713 120.200 0.312 0.000 2.398 80 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 80 E C 0.505 177.304 176.600 0.331 0.000 1.046 80 E CA -0.174 56.408 56.400 0.304 0.000 0.908 80 E CB 0.533 30.337 29.700 0.173 0.000 0.963 80 E HN 0.718 nan 8.360 nan 0.000 0.431 81 E N 2.019 122.239 120.200 0.034 0.000 2.354 81 E HA 0.079 4.429 4.350 -0.000 0.000 0.269 81 E C 0.531 176.931 176.600 -0.334 0.000 1.036 81 E CA -0.121 55.922 56.400 -0.595 0.000 0.876 81 E CB 0.587 29.775 29.700 -0.854 0.000 1.009 81 E HN 0.443 nan 8.360 nan 0.000 0.416 82 I N 3.800 124.079 120.570 -0.485 0.000 2.947 82 I HA 0.145 4.315 4.170 -0.000 0.000 0.263 82 I C 0.151 176.203 176.117 -0.108 0.000 1.130 82 I CA 0.119 61.273 61.300 -0.244 0.000 1.448 82 I CB 0.268 38.080 38.000 -0.314 0.000 1.222 82 I HN 0.462 nan 8.210 nan 0.000 0.453 83 F N 0.129 119.904 119.950 -0.290 0.000 2.741 83 F HA 0.821 5.348 4.527 -0.000 0.000 0.313 83 F C -1.535 174.134 175.800 -0.218 0.000 1.153 83 F CA -1.442 56.443 58.000 -0.191 0.000 0.931 83 F CB 1.062 40.010 39.000 -0.086 0.000 1.335 83 F HN -0.214 nan 8.300 nan 0.000 0.460 84 A N 2.220 125.196 122.820 0.261 0.000 2.513 84 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 84 A C -1.412 176.325 177.584 0.254 0.000 1.052 84 A CA -0.246 51.880 52.037 0.148 0.000 0.714 84 A CB 1.143 20.112 19.000 -0.051 0.000 1.279 84 A HN 1.672 nan 8.150 nan 0.000 0.397 85 I N -1.726 119.020 120.570 0.292 0.000 3.195 85 I HA 0.634 4.804 4.170 -0.000 0.000 0.313 85 I C -0.666 175.630 176.117 0.298 0.000 1.237 85 I CA -1.159 60.293 61.300 0.253 0.000 0.963 85 I CB 2.036 40.155 38.000 0.198 0.000 1.278 85 I HN 0.473 nan 8.210 nan 0.000 0.460 86 K N 1.266 121.822 120.400 0.261 0.000 2.154 86 K HA 0.367 4.687 4.320 -0.000 0.000 0.264 86 K C 0.346 177.042 176.600 0.161 0.000 1.008 86 K CA -0.542 55.869 56.287 0.206 0.000 0.937 86 K CB 2.120 34.713 32.500 0.154 0.000 1.002 86 K HN 0.492 nan 8.250 nan 0.000 0.469 87 V N 1.611 121.613 119.914 0.147 0.000 3.235 87 V HA -0.093 4.027 4.120 -0.000 0.000 0.259 87 V C -0.115 176.105 176.094 0.210 0.000 1.133 87 V CA 0.827 63.252 62.300 0.209 0.000 1.128 87 V CB -0.269 31.705 31.823 0.252 0.000 0.757 87 V HN 0.743 nan 8.190 nan 0.000 0.469 88 D N 0.791 121.292 120.400 0.168 0.000 2.479 88 D HA -0.066 4.574 4.640 -0.000 0.000 0.257 88 D C 1.163 177.426 176.300 -0.062 0.000 1.230 88 D CA 0.170 54.250 54.000 0.132 0.000 0.912 88 D CB 1.274 42.166 40.800 0.154 0.000 1.130 88 D HN 0.090 nan 8.370 nan 0.000 0.515 89 I N 3.327 123.665 120.570 -0.386 0.000 2.236 89 I HA -0.293 3.877 4.170 -0.000 0.000 0.249 89 I C 1.788 177.751 176.117 -0.257 0.000 1.102 89 I CA 1.516 62.541 61.300 -0.459 0.000 1.365 89 I CB -0.077 37.369 38.000 -0.923 0.000 1.051 89 I HN 0.468 nan 8.210 nan 0.000 0.420 90 A N -0.940 121.762 122.820 -0.197 0.000 2.535 90 A HA 0.416 4.736 4.320 -0.000 0.000 0.273 90 A C 0.952 178.443 177.584 -0.154 0.000 1.267 90 A CA 0.300 52.255 52.037 -0.138 0.000 0.940 90 A CB -0.587 18.370 19.000 -0.071 0.000 1.101 90 A HN 0.403 nan 8.150 nan 0.000 0.521 91 S N -0.386 115.248 115.700 -0.110 0.000 2.672 91 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 91 S C -0.189 174.310 174.600 -0.168 0.000 1.207 91 S CA -0.598 57.550 58.200 -0.087 0.000 1.002 91 S CB 0.423 63.651 63.200 0.046 0.000 0.998 91 S HN 0.432 nan 8.310 nan 0.000 0.542 92 H N 1.478 120.574 119.070 0.043 0.000 2.525 92 H HA 0.286 4.842 4.556 -0.000 0.000 0.339 92 H C -1.560 173.795 175.328 0.045 0.000 1.109 92 H CA -1.463 54.603 56.048 0.031 0.000 1.352 92 H CB 0.811 30.585 29.762 0.020 0.000 1.461 92 H HN 0.602 nan 8.280 nan 0.000 0.533 93 P HA 0.087 nan 4.420 nan 0.000 0.257 93 P C 1.050 178.373 177.300 0.039 0.000 1.325 93 P CA 0.169 63.327 63.100 0.096 0.000 0.850 93 P CB 0.279 32.005 31.700 0.044 0.000 1.324 94 L N -0.501 120.730 121.223 0.014 0.000 2.240 94 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 94 L C 2.580 179.406 176.870 -0.072 0.000 1.106 94 L CA 0.867 55.702 54.840 -0.009 0.000 0.793 94 L CB -0.836 41.228 42.059 0.008 0.000 0.927 94 L HN -0.035 nan 8.230 nan 0.000 0.446 95 A N 0.690 123.415 122.820 -0.158 0.000 1.896 95 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 95 A C 2.266 179.799 177.584 -0.084 0.000 1.206 95 A CA 2.799 54.715 52.037 -0.203 0.000 0.647 95 A CB -1.161 17.550 19.000 -0.482 0.000 0.828 95 A HN 0.510 nan 8.150 nan 0.000 0.455 96 T N -1.896 112.644 114.554 -0.023 0.000 3.169 96 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 96 T C 0.778 175.495 174.700 0.028 0.000 1.111 96 T CA 0.766 62.879 62.100 0.022 0.000 1.010 96 T CB -1.257 67.646 68.868 0.059 0.000 0.984 96 T HN 0.679 nan 8.240 nan 0.000 0.537 97 T N 0.112 114.668 114.554 0.003 0.000 2.828 97 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 97 T C 1.211 175.897 174.700 -0.023 0.000 1.019 97 T CA -0.821 61.273 62.100 -0.010 0.000 1.031 97 T CB 0.887 69.727 68.868 -0.046 0.000 1.001 97 T HN -0.010 nan 8.240 nan 0.000 0.531 98 L N 1.390 122.594 121.223 -0.032 0.000 2.043 98 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 98 L C 2.306 179.159 176.870 -0.028 0.000 1.075 98 L CA 1.541 56.368 54.840 -0.021 0.000 0.752 98 L CB -0.959 41.080 42.059 -0.033 0.000 0.891 98 L HN 0.876 nan 8.230 nan 0.000 0.432 99 I N -1.260 119.254 120.570 -0.093 0.000 2.394 99 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 99 I C 2.143 178.216 176.117 -0.073 0.000 1.136 99 I CA 1.244 62.464 61.300 -0.134 0.000 1.425 99 I CB -0.418 37.389 38.000 -0.322 0.000 1.079 99 I HN 0.338 nan 8.210 nan 0.000 0.425 100 G N -0.055 108.698 108.800 -0.079 0.000 2.403 100 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 100 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 100 G C 1.495 176.388 174.900 -0.011 0.000 1.154 100 G CA 0.261 45.321 45.100 -0.067 0.000 0.784 100 G HN 0.323 nan 8.290 nan 0.000 0.538 101 E N 0.446 120.656 120.200 0.017 0.000 2.072 101 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 101 E C 2.592 179.287 176.600 0.159 0.000 0.985 101 E CA 0.540 56.972 56.400 0.053 0.000 0.801 101 E CB -0.140 29.604 29.700 0.073 0.000 0.750 101 E HN 0.483 nan 8.360 nan 0.000 0.452 102 I N 1.130 121.825 120.570 0.207 0.000 2.252 102 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 102 I C 2.497 178.876 176.117 0.437 0.000 1.102 102 I CA 0.944 62.455 61.300 0.352 0.000 1.385 102 I CB -0.312 37.840 38.000 0.253 0.000 1.064 102 I HN -0.012 nan 8.210 nan 0.000 0.414 103 A N -0.180 122.816 122.820 0.293 0.000 2.019 103 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 103 A C 2.306 180.053 177.584 0.271 0.000 1.164 103 A CA 1.815 54.036 52.037 0.307 0.000 0.644 103 A CB -0.554 18.538 19.000 0.154 0.000 0.805 103 A HN 0.384 nan 8.150 nan 0.000 0.449 104 S N -1.816 113.969 115.700 0.141 0.000 2.607 104 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 104 S C 0.619 175.160 174.600 -0.098 0.000 0.969 104 S CA 0.302 58.503 58.200 0.001 0.000 0.927 104 S CB -0.376 62.759 63.200 -0.108 0.000 0.772 104 S HN 0.663 nan 8.310 nan 0.000 0.533 105 Y N -0.070 120.265 120.300 0.059 0.000 2.507 105 Y HA 0.447 4.997 4.550 -0.000 0.000 0.254 105 Y C -0.203 175.392 175.900 -0.508 0.000 1.171 105 Y CA -0.708 57.280 58.100 -0.186 0.000 1.238 105 Y CB 0.230 38.554 38.460 -0.226 0.000 1.148 105 Y HN 0.104 nan 8.280 nan 0.000 0.525 106 F N -2.072 117.971 119.950 0.155 0.000 2.613 106 F HA 0.317 4.843 4.527 -0.000 0.000 0.314 106 F C 1.135 176.991 175.800 0.093 0.000 1.075 106 F CA -0.783 57.278 58.000 0.101 0.000 0.945 106 F CB 1.683 40.748 39.000 0.107 0.000 1.310 106 F HN -0.368 nan 8.300 nan 0.000 0.467 107 T N -1.805 112.871 114.554 0.203 0.000 3.031 107 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 107 T C 0.085 174.967 174.700 0.303 0.000 1.060 107 T CA 0.801 62.995 62.100 0.157 0.000 1.135 107 T CB -0.232 68.591 68.868 -0.074 0.000 0.896 107 T HN 0.445 nan 8.240 nan 0.000 0.472 108 H N -0.148 119.059 119.070 0.228 0.000 2.621 108 H HA 0.536 5.092 4.556 -0.000 0.000 0.360 108 H C -0.841 174.677 175.328 0.316 0.000 1.163 108 H CA -1.487 54.665 56.048 0.173 0.000 1.194 108 H CB 1.760 31.468 29.762 -0.090 0.000 1.649 108 H HN 0.334 nan 8.280 nan 0.000 0.532 109 W N 1.036 122.477 121.300 0.235 0.000 3.062 109 W HA 0.661 5.321 4.660 -0.000 0.000 0.336 109 W C -1.729 174.649 176.519 -0.235 0.000 1.224 109 W CA -0.999 56.329 57.345 -0.028 0.000 1.159 109 W CB 1.746 31.220 29.460 0.023 0.000 1.454 109 W HN 0.651 nan 8.180 nan 0.000 0.569 110 T N -0.048 114.123 114.554 -0.639 0.000 2.733 110 T HA 0.591 4.941 4.350 -0.000 0.000 0.312 110 T C -0.350 173.726 174.700 -1.040 0.000 1.590 110 T CA 0.826 61.937 62.100 -1.648 0.000 1.005 110 T CB 0.752 68.513 68.868 -1.845 0.000 1.528 110 T HN 2.105 nan 8.240 nan 0.000 0.496 111 G N 1.336 109.425 108.800 -1.185 0.000 2.525 111 G HA2 0.188 4.148 3.960 -0.000 0.000 0.685 111 G HA3 0.188 4.148 3.960 -0.000 0.000 0.685 111 G C -0.804 174.239 174.900 0.239 0.000 1.290 111 G CA -0.172 44.748 45.100 -0.300 0.000 0.915 111 G HN 1.125 nan 8.290 nan 0.000 0.548 112 S N -0.530 115.318 115.700 0.246 0.000 2.565 112 S HA 0.771 5.241 4.470 -0.000 0.000 0.290 112 S C 0.313 175.047 174.600 0.222 0.000 1.150 112 S CA -0.634 57.727 58.200 0.269 0.000 1.058 112 S CB 1.380 64.679 63.200 0.164 0.000 1.032 112 S HN 0.664 nan 8.310 nan 0.000 0.510 113 L N 2.075 123.408 121.223 0.183 0.000 2.331 113 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 113 L C 0.270 177.102 176.870 -0.064 0.000 1.022 113 L CA -0.717 54.117 54.840 -0.009 0.000 0.812 113 L CB 1.150 43.207 42.059 -0.002 0.000 1.257 113 L HN 0.506 nan 8.230 nan 0.000 0.435 114 R N 1.906 122.249 120.500 -0.261 0.000 2.288 114 R HA 0.477 4.817 4.340 -0.000 0.000 0.326 114 R C -1.651 174.435 176.300 -0.357 0.000 0.959 114 R CA -0.396 55.593 56.100 -0.185 0.000 0.834 114 R CB 0.642 30.843 30.300 -0.165 0.000 1.157 114 R HN 0.349 nan 8.270 nan 0.000 0.470 115 F N 1.981 121.896 119.950 -0.058 0.000 2.415 115 F HA 0.403 4.930 4.527 -0.000 0.000 0.348 115 F C 0.203 175.819 175.800 -0.307 0.000 1.119 115 F CA -0.197 57.710 58.000 -0.155 0.000 1.069 115 F CB 2.221 41.235 39.000 0.024 0.000 1.124 115 F HN 0.369 nan 8.300 nan 0.000 0.472 116 S N 3.176 118.645 115.700 -0.384 0.000 2.568 116 S HA 0.773 5.243 4.470 -0.000 0.000 0.302 116 S C -1.310 172.904 174.600 -0.644 0.000 1.082 116 S CA -0.655 57.314 58.200 -0.385 0.000 1.009 116 S CB 1.298 64.313 63.200 -0.308 0.000 1.069 116 S HN 0.337 nan 8.310 nan 0.000 0.500 117 F N 1.464 121.431 119.950 0.028 0.000 2.557 117 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 117 F C -0.217 175.634 175.800 0.085 0.000 1.141 117 F CA -0.696 57.362 58.000 0.097 0.000 0.922 117 F CB 1.549 40.525 39.000 -0.039 0.000 1.194 117 F HN 0.348 nan 8.300 nan 0.000 0.443 118 M N 4.737 124.669 119.600 0.553 0.000 2.167 118 M HA 0.489 4.969 4.480 -0.000 0.000 0.333 118 M C -1.545 175.137 176.300 0.636 0.000 1.030 118 M CA -0.761 54.858 55.300 0.533 0.000 0.963 118 M CB 1.151 34.030 32.600 0.465 0.000 1.589 118 M HN 0.611 nan 8.290 nan 0.000 0.431 119 F N 4.943 125.235 119.950 0.571 0.000 2.412 119 F HA 0.330 4.857 4.527 -0.000 0.000 0.348 119 F C -0.160 175.782 175.800 0.236 0.000 1.102 119 F CA -0.180 58.047 58.000 0.379 0.000 1.196 119 F CB 0.926 40.064 39.000 0.231 0.000 1.144 119 F HN 0.688 nan 8.300 nan 0.000 0.541 120 C N 5.094 124.075 119.300 -0.533 0.000 2.994 120 C HA 0.402 4.862 4.460 -0.000 0.000 0.284 120 C C 1.256 175.948 174.990 -0.497 0.000 1.404 120 C CA -0.262 58.547 59.018 -0.348 0.000 1.775 120 C CB -1.079 26.578 27.740 -0.139 0.000 2.458 120 C HN 1.019 nan 8.230 nan 0.000 0.593 121 G N 1.311 109.447 108.800 -1.107 0.000 2.570 121 G HA2 0.414 4.374 3.960 -0.000 0.000 0.276 121 G HA3 0.414 4.374 3.960 -0.000 0.000 0.276 121 G C 0.443 175.290 174.900 -0.088 0.000 1.346 121 G CA 0.468 45.276 45.100 -0.487 0.000 1.034 121 G HN 0.458 nan 8.290 nan 0.000 0.512 122 T N -3.164 111.410 114.554 0.033 0.000 2.748 122 T HA 0.380 4.730 4.350 -0.000 0.000 0.304 122 T C 1.710 176.466 174.700 0.094 0.000 1.041 122 T CA 0.533 62.666 62.100 0.055 0.000 1.033 122 T CB 1.078 69.977 68.868 0.052 0.000 0.995 122 T HN 0.993 nan 8.240 nan 0.000 0.536 123 A N 1.236 124.097 122.820 0.069 0.000 2.121 123 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 123 A C 2.023 179.634 177.584 0.046 0.000 1.154 123 A CA 1.304 53.382 52.037 0.068 0.000 0.679 123 A CB -1.011 18.019 19.000 0.050 0.000 0.795 123 A HN 0.901 nan 8.150 nan 0.000 0.458 124 N N -1.004 117.716 118.700 0.033 0.000 2.280 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.192 124 N C -0.496 174.999 175.510 -0.026 0.000 1.109 124 N CA 0.257 53.311 53.050 0.006 0.000 0.855 124 N CB 0.385 38.878 38.487 0.011 0.000 0.974 124 N HN 0.210 nan 8.380 nan 0.000 0.482 125 T N 0.509 115.051 114.554 -0.020 0.000 2.780 125 T HA 0.275 4.625 4.350 -0.000 0.000 0.294 125 T C 0.525 175.082 174.700 -0.237 0.000 0.949 125 T CA -0.435 61.583 62.100 -0.137 0.000 1.074 125 T CB 1.112 69.937 68.868 -0.071 0.000 0.910 125 T HN 0.140 nan 8.240 nan 0.000 0.501 126 T N 1.190 115.545 114.554 -0.332 0.000 2.949 126 T HA 0.853 5.203 4.350 -0.000 0.000 0.287 126 T C -0.793 173.625 174.700 -0.470 0.000 1.034 126 T CA -0.969 60.917 62.100 -0.357 0.000 1.018 126 T CB 1.526 70.266 68.868 -0.213 0.000 1.135 126 T HN 0.539 nan 8.240 nan 0.000 0.532 127 L N -0.538 120.408 121.223 -0.462 0.000 2.940 127 L HA 0.569 4.909 4.340 -0.000 0.000 0.247 127 L C -2.053 174.575 176.870 -0.403 0.000 0.970 127 L CA -0.546 54.050 54.840 -0.407 0.000 1.003 127 L CB 1.527 43.247 42.059 -0.565 0.000 1.552 127 L HN 0.885 nan 8.230 nan 0.000 0.432 128 K N 3.221 123.484 120.400 -0.228 0.000 2.463 128 K HA 0.825 5.145 4.320 -0.000 0.000 0.255 128 K C -1.650 174.885 176.600 -0.109 0.000 0.942 128 K CA -0.735 55.447 56.287 -0.177 0.000 0.814 128 K CB 2.473 34.931 32.500 -0.071 0.000 1.122 128 K HN 0.426 nan 8.250 nan 0.000 0.425 129 V N 3.714 123.562 119.914 -0.110 0.000 2.914 129 V HA 0.486 4.606 4.120 -0.000 0.000 0.314 129 V C -0.979 175.163 176.094 0.081 0.000 1.084 129 V CA -1.049 61.224 62.300 -0.045 0.000 0.963 129 V CB 2.255 34.011 31.823 -0.111 0.000 1.025 129 V HN 0.626 nan 8.190 nan 0.000 0.432 130 L N 4.316 125.589 121.223 0.082 0.000 2.305 130 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 130 L C -1.299 175.643 176.870 0.121 0.000 1.013 130 L CA -0.294 54.623 54.840 0.128 0.000 0.819 130 L CB 1.142 43.255 42.059 0.089 0.000 1.227 130 L HN 0.542 nan 8.230 nan 0.000 0.417 131 L N 5.695 126.992 121.223 0.123 0.000 2.287 131 L HA 0.808 5.148 4.340 -0.000 0.000 0.287 131 L C -0.198 176.776 176.870 0.172 0.000 1.022 131 L CA -0.244 54.630 54.840 0.056 0.000 0.814 131 L CB 1.675 43.737 42.059 0.006 0.000 1.217 131 L HN 0.725 nan 8.230 nan 0.000 0.420 132 A N 2.933 125.857 122.820 0.173 0.000 2.401 132 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 132 A C -1.898 175.838 177.584 0.253 0.000 1.075 132 A CA -0.444 51.731 52.037 0.230 0.000 0.746 132 A CB 1.445 20.549 19.000 0.173 0.000 1.277 132 A HN 0.561 nan 8.150 nan 0.000 0.425 133 Y N 1.224 121.607 120.300 0.138 0.000 2.341 133 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 133 Y C -0.502 175.471 175.900 0.122 0.000 0.965 133 Y CA -0.663 57.509 58.100 0.121 0.000 1.108 133 Y CB 1.785 40.315 38.460 0.116 0.000 1.180 133 Y HN 0.519 nan 8.280 nan 0.000 0.458 134 T N 9.532 123.821 114.554 -0.442 0.000 2.770 134 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 134 T C -2.707 171.553 174.700 -0.733 0.000 0.997 134 T CA -1.456 60.386 62.100 -0.430 0.000 0.949 134 T CB 1.017 69.871 68.868 -0.024 0.000 0.941 134 T HN 0.441 nan 8.240 nan 0.000 0.457 135 P HA 0.185 nan 4.420 nan 0.000 0.270 135 P C -2.191 174.978 177.300 -0.219 0.000 1.223 135 P CA -1.216 61.601 63.100 -0.471 0.000 0.785 135 P CB -0.327 31.217 31.700 -0.259 0.000 0.923 136 P HA 0.037 nan 4.420 nan 0.000 0.274 136 P C 0.671 177.927 177.300 -0.073 0.000 1.264 136 P CA 0.507 63.541 63.100 -0.109 0.000 0.795 136 P CB -0.011 31.612 31.700 -0.129 0.000 1.064 137 G N -1.395 107.380 108.800 -0.041 0.000 2.141 137 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 137 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 137 G C -0.136 174.767 174.900 0.005 0.000 0.982 137 G CA 0.215 45.301 45.100 -0.024 0.000 0.662 137 G HN 0.685 nan 8.290 nan 0.000 0.527 138 I N -0.811 119.782 120.570 0.039 0.000 2.947 138 I HA 0.616 4.786 4.170 -0.000 0.000 0.301 138 I C 0.650 176.844 176.117 0.129 0.000 1.453 138 I CA -0.446 60.887 61.300 0.055 0.000 0.984 138 I CB 1.448 39.462 38.000 0.024 0.000 1.333 138 I HN 0.292 nan 8.210 nan 0.000 0.475 139 G N 3.041 111.892 108.800 0.086 0.000 2.634 139 G HA2 0.258 4.218 3.960 -0.000 0.000 0.255 139 G HA3 0.258 4.218 3.960 -0.000 0.000 0.255 139 G C -0.743 174.143 174.900 -0.024 0.000 1.205 139 G CA -0.578 44.563 45.100 0.069 0.000 0.884 139 G HN 0.828 nan 8.290 nan 0.000 0.549 140 K N 0.869 121.048 120.400 -0.368 0.000 2.436 140 K HA 0.210 4.530 4.320 -0.000 0.000 0.275 140 K C -2.280 174.232 176.600 -0.147 0.000 0.999 140 K CA -0.934 55.036 56.287 -0.528 0.000 0.980 140 K CB 0.583 32.522 32.500 -0.935 0.000 0.919 140 K HN 0.184 nan 8.250 nan 0.000 0.484 141 P HA -0.011 nan 4.420 nan 0.000 0.266 141 P C -0.677 176.701 177.300 0.131 0.000 1.195 141 P CA -0.058 63.066 63.100 0.041 0.000 0.768 141 P CB 0.702 32.435 31.700 0.055 0.000 0.838 142 R N 0.680 121.219 120.500 0.065 0.000 2.290 142 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 142 R C 0.817 177.211 176.300 0.157 0.000 0.913 142 R CA 0.249 56.422 56.100 0.120 0.000 1.040 142 R CB 0.122 30.445 30.300 0.038 0.000 0.992 142 R HN 0.656 nan 8.270 nan 0.000 0.500 143 S N -1.329 114.302 115.700 -0.114 0.000 2.638 143 S HA 0.300 4.770 4.470 -0.000 0.000 0.274 143 S C 0.264 174.105 174.600 -1.265 0.000 1.157 143 S CA -1.073 56.853 58.200 -0.457 0.000 0.826 143 S CB 2.505 65.557 63.200 -0.246 0.000 1.139 143 S HN 0.041 nan 8.310 nan 0.000 0.474 144 R N 0.875 120.528 120.500 -1.412 0.000 2.096 144 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 144 R C 2.133 177.958 176.300 -0.792 0.000 1.127 144 R CA 1.687 56.915 56.100 -1.452 0.000 0.968 144 R CB -0.385 29.480 30.300 -0.724 0.000 0.861 144 R HN 0.777 nan 8.270 nan 0.000 0.440 145 K N 0.532 120.632 120.400 -0.499 0.000 2.063 145 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 145 K C 1.851 178.267 176.600 -0.306 0.000 1.048 145 K CA 1.806 57.897 56.287 -0.327 0.000 0.928 145 K CB -0.025 32.345 32.500 -0.216 0.000 0.713 145 K HN 0.258 nan 8.250 nan 0.000 0.442 146 E N -0.417 119.591 120.200 -0.320 0.000 2.047 146 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 146 E C 1.859 178.321 176.600 -0.230 0.000 0.987 146 E CA 0.960 57.224 56.400 -0.226 0.000 0.799 146 E CB -0.058 29.536 29.700 -0.178 0.000 0.752 146 E HN 0.431 nan 8.360 nan 0.000 0.449 147 A N 1.638 124.251 122.820 -0.344 0.000 1.877 147 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 147 A C 2.163 179.601 177.584 -0.243 0.000 1.186 147 A CA 1.538 53.432 52.037 -0.238 0.000 0.620 147 A CB -0.587 18.250 19.000 -0.271 0.000 0.822 147 A HN 0.360 nan 8.150 nan 0.000 0.443 148 M N -0.049 119.311 119.600 -0.399 0.000 2.426 148 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 148 M C 1.354 177.483 176.300 -0.286 0.000 1.068 148 M CA 1.585 56.572 55.300 -0.522 0.000 1.066 148 M CB -0.832 31.465 32.600 -0.505 0.000 1.399 148 M HN 0.428 nan 8.290 nan 0.000 0.449 149 L N -0.258 120.873 121.223 -0.153 0.000 2.478 149 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 149 L C 1.597 178.474 176.870 0.011 0.000 1.140 149 L CA 0.159 54.967 54.840 -0.053 0.000 0.842 149 L CB -0.736 41.282 42.059 -0.068 0.000 0.953 149 L HN 0.363 nan 8.230 nan 0.000 0.452 150 G N -0.920 107.893 108.800 0.022 0.000 2.641 150 G HA2 0.230 4.190 3.960 -0.000 0.000 0.239 150 G HA3 0.230 4.190 3.960 -0.000 0.000 0.239 150 G C -0.437 174.571 174.900 0.181 0.000 1.402 150 G CA -0.297 44.831 45.100 0.046 0.000 1.046 150 G HN -0.091 nan 8.290 nan 0.000 0.565 151 T N 1.180 115.829 114.554 0.158 0.000 2.870 151 T HA 0.452 4.802 4.350 -0.000 0.000 0.300 151 T C -0.130 174.739 174.700 0.282 0.000 0.989 151 T CA 0.306 62.529 62.100 0.207 0.000 1.139 151 T CB 0.055 69.104 68.868 0.301 0.000 0.920 151 T HN 0.715 nan 8.240 nan 0.000 0.537 152 H N -0.408 118.727 119.070 0.108 0.000 2.981 152 H HA 0.667 5.223 4.556 -0.000 0.000 0.327 152 H C -2.075 173.311 175.328 0.096 0.000 1.342 152 H CA -0.948 55.163 56.048 0.104 0.000 1.123 152 H CB 0.715 30.518 29.762 0.069 0.000 1.851 152 H HN 0.363 nan 8.280 nan 0.000 0.531 153 V N 1.408 121.439 119.914 0.195 0.000 2.760 153 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 153 V C -0.377 175.851 176.094 0.223 0.000 1.077 153 V CA -0.872 61.509 62.300 0.135 0.000 0.910 153 V CB 2.042 33.940 31.823 0.124 0.000 1.008 153 V HN 0.593 nan 8.190 nan 0.000 0.424 154 V N 3.998 124.034 119.914 0.204 0.000 2.333 154 V HA 0.329 4.449 4.120 -0.000 0.000 0.274 154 V C -0.723 175.520 176.094 0.249 0.000 1.028 154 V CA -0.468 61.958 62.300 0.210 0.000 0.851 154 V CB 1.299 33.221 31.823 0.165 0.000 1.000 154 V HN 0.872 nan 8.190 nan 0.000 0.456 155 W N 5.835 127.154 121.300 0.032 0.000 2.331 155 W HA 0.522 5.182 4.660 -0.000 0.000 0.306 155 W C -0.400 176.113 176.519 -0.010 0.000 1.162 155 W CA -1.427 55.931 57.345 0.021 0.000 1.232 155 W CB 1.074 30.548 29.460 0.024 0.000 1.235 155 W HN 0.627 nan 8.180 nan 0.000 0.479 156 D N 4.956 125.475 120.400 0.198 0.000 2.349 156 D HA 0.291 4.931 4.640 -0.000 0.000 0.232 156 D C -0.954 175.246 176.300 -0.168 0.000 1.071 156 D CA -0.318 53.638 54.000 -0.072 0.000 0.832 156 D CB 1.349 42.159 40.800 0.016 0.000 1.086 156 D HN 0.067 nan 8.370 nan 0.000 0.504 157 V N 3.854 123.463 119.914 -0.508 0.000 2.572 157 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 157 V C 1.231 177.217 176.094 -0.180 0.000 1.039 157 V CA 0.709 62.737 62.300 -0.453 0.000 1.055 157 V CB 0.668 31.956 31.823 -0.891 0.000 0.969 157 V HN 0.771 nan 8.190 nan 0.000 0.482 158 G N 2.612 111.404 108.800 -0.013 0.000 2.677 158 G HA2 0.326 4.286 3.960 -0.000 0.000 0.283 158 G HA3 0.326 4.286 3.960 -0.000 0.000 0.283 158 G C 0.330 175.273 174.900 0.072 0.000 1.221 158 G CA -0.636 44.473 45.100 0.015 0.000 0.851 158 G HN 0.482 nan 8.290 nan 0.000 0.504 159 L N 0.031 121.292 121.223 0.063 0.000 2.051 159 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 159 L C 1.463 178.391 176.870 0.097 0.000 1.076 159 L CA 1.346 56.228 54.840 0.071 0.000 0.758 159 L CB -0.214 41.876 42.059 0.052 0.000 0.890 159 L HN 0.397 nan 8.230 nan 0.000 0.433 160 Q N -0.644 119.224 119.800 0.113 0.000 2.322 160 Q HA 0.043 4.383 4.340 -0.000 0.000 0.256 160 Q C 1.270 177.398 176.000 0.214 0.000 0.960 160 Q CA 0.038 55.919 55.803 0.130 0.000 0.934 160 Q CB 1.418 30.218 28.738 0.104 0.000 1.200 160 Q HN 0.237 nan 8.270 nan 0.000 0.435 161 S N 1.376 117.207 115.700 0.218 0.000 2.399 161 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 161 S C 0.797 175.644 174.600 0.412 0.000 1.022 161 S CA 0.680 59.078 58.200 0.329 0.000 0.983 161 S CB 0.190 63.544 63.200 0.257 0.000 0.803 161 S HN 0.494 nan 8.310 nan 0.000 0.480 162 T N 1.340 116.017 114.554 0.204 0.000 2.925 162 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 162 T C -0.892 173.714 174.700 -0.156 0.000 1.021 162 T CA -0.561 61.559 62.100 0.034 0.000 1.042 162 T CB 1.895 70.723 68.868 -0.067 0.000 1.037 162 T HN 0.178 nan 8.240 nan 0.000 0.481 163 V N 1.174 120.812 119.914 -0.460 0.000 3.040 163 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 163 V C -1.166 174.783 176.094 -0.242 0.000 1.115 163 V CA -0.458 61.550 62.300 -0.486 0.000 0.998 163 V CB 2.609 33.779 31.823 -1.087 0.000 1.042 163 V HN 0.971 nan 8.190 nan 0.000 0.433 164 S N 4.368 120.002 115.700 -0.109 0.000 2.521 164 S HA 0.742 5.212 4.470 -0.000 0.000 0.295 164 S C -1.145 173.508 174.600 0.088 0.000 1.098 164 S CA -0.404 57.791 58.200 -0.009 0.000 0.999 164 S CB 1.594 64.763 63.200 -0.052 0.000 1.034 164 S HN 0.831 nan 8.310 nan 0.000 0.483 165 L N 3.515 124.864 121.223 0.211 0.000 2.341 165 L HA 0.762 5.102 4.340 -0.000 0.000 0.278 165 L C -1.316 175.697 176.870 0.237 0.000 1.005 165 L CA -0.445 54.539 54.840 0.241 0.000 0.818 165 L CB 1.433 43.703 42.059 0.352 0.000 1.259 165 L HN 0.441 nan 8.230 nan 0.000 0.418 166 V N 5.739 125.751 119.914 0.163 0.000 2.394 166 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 166 V C -0.223 175.946 176.094 0.126 0.000 1.031 166 V CA -0.651 61.732 62.300 0.138 0.000 0.881 166 V CB 1.710 33.582 31.823 0.081 0.000 0.982 166 V HN 0.555 nan 8.190 nan 0.000 0.451 167 V N 8.568 128.552 119.914 0.116 0.000 2.334 167 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 167 V C -2.018 174.044 176.094 -0.053 0.000 1.040 167 V CA -1.636 60.585 62.300 -0.132 0.000 0.866 167 V CB 1.128 32.849 31.823 -0.170 0.000 1.019 167 V HN 0.755 nan 8.190 nan 0.000 0.468 168 P HA -0.017 nan 4.420 nan 0.000 0.272 168 P C -0.266 177.117 177.300 0.139 0.000 1.230 168 P CA -0.494 62.664 63.100 0.097 0.000 0.788 168 P CB 0.657 32.426 31.700 0.115 0.000 0.949 169 W N 4.867 126.162 121.300 -0.008 0.000 2.585 169 W HA 0.331 4.991 4.660 -0.000 0.000 0.337 169 W C -1.426 175.077 176.519 -0.028 0.000 1.226 169 W CA -0.183 57.134 57.345 -0.047 0.000 1.463 169 W CB -0.115 29.283 29.460 -0.103 0.000 1.458 169 W HN 0.239 nan 8.180 nan 0.000 0.458 170 I N 6.684 127.022 120.570 -0.387 0.000 2.464 170 I HA 0.097 4.267 4.170 -0.000 0.000 0.277 170 I C -0.027 175.734 176.117 -0.594 0.000 1.040 170 I CA -0.071 61.033 61.300 -0.327 0.000 1.153 170 I CB 1.233 39.204 38.000 -0.049 0.000 1.274 170 I HN 0.199 nan 8.210 nan 0.000 0.469 171 S N 3.622 118.862 115.700 -0.767 0.000 2.588 171 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 171 S C 0.568 174.955 174.600 -0.355 0.000 1.130 171 S CA 0.107 57.881 58.200 -0.710 0.000 0.855 171 S CB 1.966 64.407 63.200 -1.265 0.000 1.116 171 S HN 0.555 nan 8.310 nan 0.000 0.472 172 A N 2.111 124.774 122.820 -0.262 0.000 1.874 172 A HA 0.280 4.600 4.320 -0.000 0.000 0.214 172 A C 1.178 178.744 177.584 -0.031 0.000 1.189 172 A CA 1.262 53.226 52.037 -0.121 0.000 0.615 172 A CB -1.166 17.770 19.000 -0.107 0.000 0.830 172 A HN 1.375 nan 8.150 nan 0.000 0.443 173 S N -1.197 114.500 115.700 -0.006 0.000 2.610 173 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 173 S C 0.515 175.211 174.600 0.160 0.000 1.274 173 S CA 0.061 58.319 58.200 0.097 0.000 1.023 173 S CB 1.470 64.770 63.200 0.167 0.000 0.962 173 S HN 0.320 nan 8.310 nan 0.000 0.523 174 Q N 0.505 120.398 119.800 0.156 0.000 2.226 174 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 174 Q C -0.910 175.015 176.000 -0.126 0.000 0.975 174 Q CA 1.606 57.460 55.803 0.084 0.000 0.866 174 Q CB -0.227 28.534 28.738 0.038 0.000 0.915 174 Q HN 0.798 nan 8.270 nan 0.000 0.440 175 Y N -1.363 118.933 120.300 -0.007 0.000 2.634 175 Y HA 0.619 5.169 4.550 -0.000 0.000 0.340 175 Y C -0.235 175.599 175.900 -0.111 0.000 1.058 175 Y CA -1.183 56.818 58.100 -0.165 0.000 1.081 175 Y CB 1.693 39.943 38.460 -0.350 0.000 1.295 175 Y HN -0.278 nan 8.280 nan 0.000 0.487 176 R N 0.025 120.497 120.500 -0.047 0.000 2.836 176 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 176 R C -1.787 174.569 176.300 0.094 0.000 1.010 176 R CA -1.041 55.032 56.100 -0.046 0.000 0.930 176 R CB 1.740 31.948 30.300 -0.153 0.000 1.218 176 R HN 0.428 nan 8.270 nan 0.000 0.473 177 F N 0.372 120.534 119.950 0.353 0.000 2.429 177 F HA 0.056 4.583 4.527 -0.000 0.000 0.348 177 F C 1.948 178.089 175.800 0.568 0.000 1.109 177 F CA 0.230 58.493 58.000 0.438 0.000 1.232 177 F CB 1.387 40.579 39.000 0.320 0.000 1.157 177 F HN 0.637 nan 8.300 nan 0.000 0.564 178 T N -2.081 112.896 114.554 0.704 0.000 2.904 178 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 178 T C 1.081 175.968 174.700 0.312 0.000 1.059 178 T CA 0.729 63.108 62.100 0.466 0.000 1.137 178 T CB -0.392 68.667 68.868 0.318 0.000 0.879 178 T HN 0.507 nan 8.240 nan 0.000 0.467 179 T N 3.227 117.973 114.554 0.320 0.000 2.913 179 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 179 T C -2.693 172.130 174.700 0.206 0.000 1.029 179 T CA -1.746 60.471 62.100 0.195 0.000 1.104 179 T CB 0.362 69.308 68.868 0.130 0.000 0.964 179 T HN 0.066 nan 8.240 nan 0.000 0.532 180 P HA 0.153 nan 4.420 nan 0.000 0.255 180 P C -1.230 176.147 177.300 0.128 0.000 1.173 180 P CA 0.395 63.581 63.100 0.142 0.000 0.780 180 P CB 0.142 31.909 31.700 0.111 0.000 0.758 181 D N 1.700 122.203 120.400 0.172 0.000 2.855 181 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 181 D C 0.935 177.343 176.300 0.180 0.000 1.277 181 D CA -0.530 53.564 54.000 0.157 0.000 0.918 181 D CB 0.948 41.867 40.800 0.198 0.000 1.462 181 D HN 0.088 nan 8.370 nan 0.000 0.559 182 T N 2.001 116.640 114.554 0.142 0.000 2.592 182 T HA -0.328 4.022 4.350 -0.000 0.000 0.267 182 T C 1.674 176.463 174.700 0.149 0.000 1.060 182 T CA 1.696 63.874 62.100 0.130 0.000 1.167 182 T CB -0.932 68.006 68.868 0.117 0.000 0.863 182 T HN 0.612 nan 8.240 nan 0.000 0.431 183 Y N 3.125 123.477 120.300 0.086 0.000 2.181 183 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 183 Y C 2.274 178.230 175.900 0.093 0.000 1.179 183 Y CA 1.586 59.739 58.100 0.088 0.000 1.179 183 Y CB -0.322 38.205 38.460 0.111 0.000 0.973 183 Y HN 0.372 nan 8.280 nan 0.000 0.519 184 S N -0.761 115.038 115.700 0.166 0.000 2.574 184 S HA 0.231 4.701 4.470 -0.000 0.000 0.242 184 S C 0.161 174.820 174.600 0.098 0.000 0.982 184 S CA -0.192 58.053 58.200 0.075 0.000 0.977 184 S CB -0.769 62.608 63.200 0.294 0.000 0.814 184 S HN 0.313 nan 8.310 nan 0.000 0.464 185 S N 1.291 117.030 115.700 0.066 0.000 2.533 185 S HA 0.554 5.024 4.470 -0.000 0.000 0.282 185 S C 1.081 175.686 174.600 0.008 0.000 1.304 185 S CA -0.246 57.995 58.200 0.068 0.000 1.063 185 S CB 1.191 64.401 63.200 0.016 0.000 0.881 185 S HN 0.579 nan 8.310 nan 0.000 0.493 186 A N 2.760 125.636 122.820 0.093 0.000 2.208 186 A HA 0.579 4.899 4.320 -0.000 0.000 0.209 186 A C 1.337 178.971 177.584 0.083 0.000 1.161 186 A CA 0.483 52.580 52.037 0.100 0.000 0.782 186 A CB -0.996 18.202 19.000 0.329 0.000 0.816 186 A HN 1.980 nan 8.150 nan 0.000 0.477 187 G N -2.128 106.592 108.800 -0.132 0.000 2.352 187 G HA2 0.098 4.058 3.960 -0.000 0.000 0.324 187 G HA3 0.098 4.058 3.960 -0.000 0.000 0.324 187 G C -0.752 173.883 174.900 -0.441 0.000 1.249 187 G CA -0.427 44.483 45.100 -0.317 0.000 1.053 187 G HN 0.530 nan 8.290 nan 0.000 0.492 188 Y N -1.212 119.187 120.300 0.167 0.000 2.605 188 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 188 Y C 0.525 176.552 175.900 0.212 0.000 1.036 188 Y CA -1.124 57.076 58.100 0.166 0.000 1.065 188 Y CB 2.003 40.522 38.460 0.097 0.000 1.288 188 Y HN 0.553 nan 8.280 nan 0.000 0.481 189 I N 1.837 122.604 120.570 0.328 0.000 2.447 189 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 189 I C -0.918 175.264 176.117 0.110 0.000 1.023 189 I CA -0.481 60.938 61.300 0.198 0.000 1.083 189 I CB 2.040 40.066 38.000 0.043 0.000 1.245 189 I HN 0.787 nan 8.210 nan 0.000 0.434 190 T N 1.912 116.471 114.554 0.009 0.000 2.907 190 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 190 T C -0.878 173.524 174.700 -0.497 0.000 1.043 190 T CA -0.748 61.200 62.100 -0.253 0.000 1.003 190 T CB 1.998 70.878 68.868 0.021 0.000 1.084 190 T HN 0.589 nan 8.240 nan 0.000 0.483 191 C N 2.691 121.352 119.300 -1.065 0.000 2.498 191 C HA 0.904 5.364 4.460 -0.000 0.000 0.316 191 C C -1.728 172.715 174.990 -0.910 0.000 1.209 191 C CA -0.602 57.870 59.018 -0.909 0.000 1.518 191 C CB -0.328 26.587 27.740 -1.374 0.000 2.147 191 C HN 0.912 nan 8.230 nan 0.000 0.483 192 W N 2.849 123.971 121.300 -0.297 0.000 3.031 192 W HA 0.515 5.175 4.660 -0.000 0.000 0.337 192 W C -1.102 175.309 176.519 -0.180 0.000 1.187 192 W CA -0.702 56.534 57.345 -0.183 0.000 1.166 192 W CB 0.424 29.821 29.460 -0.105 0.000 1.437 192 W HN 0.540 nan 8.180 nan 0.000 0.551 193 Y N 1.853 122.259 120.300 0.178 0.000 2.402 193 Y HA 0.072 4.622 4.550 -0.000 0.000 0.333 193 Y C 1.556 177.507 175.900 0.085 0.000 1.076 193 Y CA 0.306 58.462 58.100 0.092 0.000 1.299 193 Y CB 1.135 39.638 38.460 0.071 0.000 1.197 193 Y HN 0.471 nan 8.280 nan 0.000 0.517 194 Q N 1.762 121.660 119.800 0.162 0.000 2.134 194 Q HA -0.030 4.310 4.340 -0.000 0.000 0.195 194 Q C 1.245 177.299 176.000 0.090 0.000 0.958 194 Q CA 1.942 57.803 55.803 0.095 0.000 0.840 194 Q CB 0.200 28.971 28.738 0.055 0.000 0.918 194 Q HN 0.871 nan 8.270 nan 0.000 0.467 195 T N -2.499 112.114 114.554 0.098 0.000 2.709 195 T HA 0.411 4.761 4.350 -0.000 0.000 0.174 195 T C -0.061 174.702 174.700 0.105 0.000 0.774 195 T CA -0.018 62.123 62.100 0.069 0.000 1.309 195 T CB -0.156 68.727 68.868 0.024 0.000 2.586 195 T HN 0.191 nan 8.240 nan 0.000 0.401 196 N N -0.770 117.992 118.700 0.103 0.000 2.961 196 N HA 0.394 5.134 4.740 -0.000 0.000 0.245 196 N C -2.328 173.286 175.510 0.174 0.000 1.404 196 N CA -0.946 52.177 53.050 0.121 0.000 0.880 196 N CB 1.405 39.908 38.487 0.026 0.000 1.461 196 N HN 0.454 nan 8.380 nan 0.000 0.510 197 F N 2.448 122.434 119.950 0.059 0.000 2.472 197 F HA 0.572 5.099 4.527 -0.000 0.000 0.364 197 F C -0.833 174.978 175.800 0.018 0.000 1.090 197 F CA -0.064 57.977 58.000 0.070 0.000 1.188 197 F CB 0.219 39.310 39.000 0.153 0.000 1.105 197 F HN 0.140 nan 8.300 nan 0.000 0.536 198 V N 7.090 126.983 119.914 -0.035 0.000 2.656 198 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 198 V C -0.652 175.395 176.094 -0.080 0.000 1.051 198 V CA -0.723 61.590 62.300 0.021 0.000 0.893 198 V CB 1.679 33.493 31.823 -0.015 0.000 0.999 198 V HN 0.759 nan 8.190 nan 0.000 0.426 199 V N 2.227 122.167 119.914 0.043 0.000 3.078 199 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 199 V C -2.742 173.378 176.094 0.044 0.000 1.138 199 V CA -1.895 60.424 62.300 0.031 0.000 1.007 199 V CB 1.714 33.614 31.823 0.128 0.000 1.045 199 V HN 0.722 nan 8.190 nan 0.000 0.432 200 P HA 0.572 nan 4.420 nan 0.000 0.293 200 P C -2.847 174.476 177.300 0.039 0.000 1.304 200 P CA -1.767 61.350 63.100 0.028 0.000 0.767 200 P CB -0.342 31.369 31.700 0.018 0.000 1.247 201 P HA 0.046 nan 4.420 nan 0.000 0.272 201 P C -0.266 177.054 177.300 0.034 0.000 1.240 201 P CA 0.065 63.185 63.100 0.033 0.000 0.791 201 P CB 0.059 31.774 31.700 0.024 0.000 0.978 202 N N -1.982 116.739 118.700 0.035 0.000 2.747 202 N HA -0.101 4.639 4.740 -0.000 0.000 0.249 202 N C -0.758 174.777 175.510 0.042 0.000 1.107 202 N CA 1.151 54.221 53.050 0.034 0.000 0.707 202 N CB -1.968 36.534 38.487 0.026 0.000 1.054 202 N HN 0.474 nan 8.380 nan 0.000 0.555 203 T N 0.636 115.224 114.554 0.057 0.000 2.886 203 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 203 T C -2.482 172.278 174.700 0.100 0.000 1.012 203 T CA -1.062 61.082 62.100 0.073 0.000 0.982 203 T CB 2.686 71.600 68.868 0.076 0.000 1.018 203 T HN -0.195 nan 8.240 nan 0.000 0.451 204 P HA 0.077 nan 4.420 nan 0.000 0.261 204 P C 0.430 177.840 177.300 0.183 0.000 1.165 204 P CA 0.022 63.190 63.100 0.113 0.000 0.759 204 P CB 0.394 32.156 31.700 0.103 0.000 0.772 205 N N 0.522 119.290 118.700 0.113 0.000 2.370 205 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 205 N C 0.230 175.657 175.510 -0.138 0.000 1.156 205 N CA 0.448 53.540 53.050 0.070 0.000 0.839 205 N CB 0.135 38.623 38.487 0.002 0.000 0.989 205 N HN 0.557 nan 8.380 nan 0.000 0.468 206 T N -2.992 111.551 114.554 -0.019 0.000 2.883 206 T HA 0.827 5.177 4.350 -0.000 0.000 0.301 206 T C -1.135 173.655 174.700 0.150 0.000 1.158 206 T CA -0.896 61.133 62.100 -0.117 0.000 1.007 206 T CB 2.674 71.493 68.868 -0.082 0.000 1.186 206 T HN -0.012 nan 8.240 nan 0.000 0.499 207 A N 1.301 124.240 122.820 0.199 0.000 2.594 207 A HA 0.785 5.105 4.320 -0.000 0.000 0.295 207 A C -0.990 176.639 177.584 0.074 0.000 1.071 207 A CA -0.912 51.221 52.037 0.160 0.000 0.685 207 A CB 1.518 20.658 19.000 0.234 0.000 1.285 207 A HN 0.770 nan 8.150 nan 0.000 0.405 208 E N 0.554 120.731 120.200 -0.038 0.000 2.250 208 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 208 E C -0.540 176.063 176.600 0.005 0.000 1.033 208 E CA -0.455 55.949 56.400 0.007 0.000 0.888 208 E CB 1.809 31.510 29.700 0.002 0.000 1.151 208 E HN 0.747 nan 8.360 nan 0.000 0.412 209 M N 1.570 121.244 119.600 0.123 0.000 2.378 209 M HA 0.389 4.869 4.480 -0.000 0.000 0.289 209 M C -1.988 174.435 176.300 0.204 0.000 1.136 209 M CA -0.549 54.902 55.300 0.253 0.000 0.917 209 M CB 1.400 34.252 32.600 0.420 0.000 1.669 209 M HN 0.378 nan 8.290 nan 0.000 0.461 210 L N 3.406 124.752 121.223 0.206 0.000 2.331 210 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 210 L C -1.137 175.716 176.870 -0.029 0.000 1.022 210 L CA -0.840 53.998 54.840 -0.004 0.000 0.812 210 L CB 2.042 44.011 42.059 -0.151 0.000 1.257 210 L HN 0.809 nan 8.230 nan 0.000 0.435 211 C N 1.892 121.026 119.300 -0.276 0.000 2.369 211 C HA 0.702 5.162 4.460 -0.000 0.000 0.322 211 C C -0.374 174.317 174.990 -0.498 0.000 1.258 211 C CA -0.952 57.899 59.018 -0.279 0.000 1.487 211 C CB 0.369 28.064 27.740 -0.076 0.000 2.165 211 C HN 0.411 nan 8.230 nan 0.000 0.483 212 F N 1.546 121.306 119.950 -0.317 0.000 2.575 212 F HA 0.869 5.396 4.527 -0.000 0.000 0.330 212 F C 0.138 175.739 175.800 -0.332 0.000 1.056 212 F CA -1.219 56.624 58.000 -0.261 0.000 0.964 212 F CB 1.119 39.974 39.000 -0.241 0.000 1.258 212 F HN 0.372 nan 8.300 nan 0.000 0.484 213 V N 0.914 120.747 119.914 -0.135 0.000 2.969 213 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 213 V C -1.290 174.593 176.094 -0.351 0.000 1.192 213 V CA -0.209 61.836 62.300 -0.425 0.000 0.962 213 V CB 2.098 33.602 31.823 -0.532 0.000 1.045 213 V HN 1.086 nan 8.190 nan 0.000 0.428 214 S N 3.589 119.028 115.700 -0.434 0.000 2.611 214 S HA 0.844 5.314 4.470 -0.000 0.000 0.268 214 S C -0.344 173.996 174.600 -0.433 0.000 1.156 214 S CA -0.248 57.730 58.200 -0.371 0.000 0.817 214 S CB 1.296 64.343 63.200 -0.255 0.000 1.122 214 S HN 1.675 nan 8.310 nan 0.000 0.466 215 G N -0.446 108.081 108.800 -0.454 0.000 2.389 215 G HA2 0.543 4.503 3.960 -0.000 0.000 0.317 215 G HA3 0.543 4.503 3.960 -0.000 0.000 0.317 215 G C -0.009 174.798 174.900 -0.156 0.000 1.137 215 G CA -0.642 44.197 45.100 -0.434 0.000 0.870 215 G HN 0.946 nan 8.290 nan 0.000 0.496 216 C N 0.324 119.604 119.300 -0.033 0.000 2.574 216 C HA 0.272 4.732 4.460 -0.000 0.000 0.335 216 C C 2.415 177.427 174.990 0.036 0.000 1.493 216 C CA -0.438 58.581 59.018 0.001 0.000 2.217 216 C CB 1.383 29.139 27.740 0.027 0.000 2.056 216 C HN 0.943 nan 8.230 nan 0.000 0.607 217 K N 0.890 121.298 120.400 0.014 0.000 2.211 217 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 217 K C 0.618 177.222 176.600 0.007 0.000 1.047 217 K CA 2.361 58.653 56.287 0.008 0.000 0.935 217 K CB -0.378 32.119 32.500 -0.006 0.000 0.728 217 K HN 0.788 nan 8.250 nan 0.000 0.452 218 D N 0.093 120.498 120.400 0.008 0.000 2.339 218 D HA -0.049 4.591 4.640 -0.000 0.000 0.217 218 D C 0.150 176.407 176.300 -0.071 0.000 1.050 218 D CA -0.529 53.440 54.000 -0.053 0.000 0.856 218 D CB -0.438 40.309 40.800 -0.087 0.000 0.922 218 D HN 0.180 nan 8.370 nan 0.000 0.518 219 F N 1.344 121.229 119.950 -0.108 0.000 2.572 219 F HA 0.264 4.791 4.527 -0.000 0.000 0.370 219 F C -0.160 175.570 175.800 -0.116 0.000 1.103 219 F CA -0.418 57.526 58.000 -0.093 0.000 1.286 219 F CB 0.672 39.646 39.000 -0.044 0.000 1.105 219 F HN 0.104 nan 8.300 nan 0.000 0.583 220 C N 7.696 126.454 119.300 -0.904 0.000 3.090 220 C HA 0.651 5.111 4.460 -0.000 0.000 0.347 220 C C -1.387 173.209 174.990 -0.656 0.000 1.147 220 C CA -1.037 57.621 59.018 -0.600 0.000 1.305 220 C CB 0.190 27.715 27.740 -0.358 0.000 1.692 220 C HN 0.860 nan 8.230 nan 0.000 0.506 221 L N 4.413 125.331 121.223 -0.510 0.000 2.333 221 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 221 L C -0.084 176.569 176.870 -0.362 0.000 1.010 221 L CA -0.612 53.951 54.840 -0.462 0.000 0.818 221 L CB 1.836 43.410 42.059 -0.809 0.000 1.306 221 L HN 0.742 nan 8.230 nan 0.000 0.430 222 R N 2.473 122.925 120.500 -0.081 0.000 2.707 222 R HA 0.531 4.871 4.340 -0.000 0.000 0.272 222 R C -1.056 175.339 176.300 0.158 0.000 1.011 222 R CA -0.789 55.331 56.100 0.034 0.000 0.893 222 R CB 1.853 32.108 30.300 -0.074 0.000 1.233 222 R HN 0.704 nan 8.270 nan 0.000 0.464 223 M N 2.661 122.334 119.600 0.122 0.000 3.865 223 M HA -0.163 4.317 4.480 -0.000 0.000 0.160 223 M C -1.171 175.160 176.300 0.052 0.000 1.498 223 M CA 0.620 55.923 55.300 0.006 0.000 1.040 223 M CB -0.527 31.910 32.600 -0.271 0.000 1.331 223 M HN 0.792 nan 8.290 nan 0.000 0.362 224 A N 4.896 127.707 122.820 -0.015 0.000 2.540 224 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 224 A C 0.342 177.809 177.584 -0.196 0.000 1.061 224 A CA 0.993 52.827 52.037 -0.338 0.000 0.758 224 A CB 0.291 19.107 19.000 -0.306 0.000 0.991 224 A HN 0.857 nan 8.150 nan 0.000 0.502 225 R N 1.387 121.764 120.500 -0.205 0.000 2.781 225 R HA 0.546 4.886 4.340 -0.000 0.000 0.269 225 R C -1.630 174.652 176.300 -0.030 0.000 1.025 225 R CA -0.967 55.084 56.100 -0.083 0.000 0.914 225 R CB 0.996 31.269 30.300 -0.044 0.000 1.236 225 R HN 0.474 nan 8.270 nan 0.000 0.465 226 D N 0.909 121.302 120.400 -0.013 0.000 2.304 226 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 226 D C -0.445 175.785 176.300 -0.116 0.000 1.089 226 D CA 0.243 54.247 54.000 0.005 0.000 0.910 226 D CB 1.907 42.715 40.800 0.013 0.000 1.199 226 D HN 0.427 nan 8.370 nan 0.000 0.426 227 T N 0.306 114.677 114.554 -0.306 0.000 2.913 227 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 227 T C 0.697 175.291 174.700 -0.176 0.000 1.029 227 T CA -0.604 61.246 62.100 -0.416 0.000 1.104 227 T CB 0.529 68.883 68.868 -0.857 0.000 0.964 227 T HN 0.376 nan 8.240 nan 0.000 0.532 228 D N 3.660 123.985 120.400 -0.125 0.000 2.402 228 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 228 D C 1.278 177.560 176.300 -0.030 0.000 1.128 228 D CA -0.009 53.960 54.000 -0.052 0.000 0.833 228 D CB -0.050 40.735 40.800 -0.025 0.000 0.971 228 D HN 0.465 nan 8.370 nan 0.000 0.503 229 L N -0.160 121.034 121.223 -0.049 0.000 2.628 229 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 229 L C 0.313 177.229 176.870 0.077 0.000 1.137 229 L CA 0.098 54.941 54.840 0.004 0.000 0.909 229 L CB -0.220 41.825 42.059 -0.023 0.000 1.137 229 L HN 0.191 nan 8.230 nan 0.000 0.470 230 H N 1.161 120.201 119.070 -0.050 0.000 3.085 230 H HA 0.370 4.926 4.556 -0.000 0.000 0.356 230 H C -1.502 173.815 175.328 -0.018 0.000 1.178 230 H CA -0.581 55.454 56.048 -0.022 0.000 1.214 230 H CB 2.312 32.068 29.762 -0.010 0.000 1.881 230 H HN 0.072 nan 8.280 nan 0.000 0.538 231 K N 2.674 122.808 120.400 -0.442 0.000 2.469 231 K HA 0.415 4.735 4.320 -0.000 0.000 0.268 231 K C -1.313 175.149 176.600 -0.230 0.000 1.027 231 K CA -1.093 55.073 56.287 -0.202 0.000 0.893 231 K CB 2.631 35.054 32.500 -0.129 0.000 1.460 231 K HN 0.434 nan 8.250 nan 0.000 0.449 232 Q N 1.151 120.905 119.800 -0.077 0.000 2.337 232 Q HA 0.175 4.515 4.340 -0.000 0.000 0.264 232 Q C -0.676 175.305 176.000 -0.031 0.000 1.007 232 Q CA -0.433 55.348 55.803 -0.037 0.000 0.727 232 Q CB 1.570 30.323 28.738 0.024 0.000 1.256 232 Q HN 0.862 nan 8.270 nan 0.000 0.467 233 T N -0.145 114.386 114.554 -0.039 0.000 3.086 233 T HA 0.481 4.831 4.350 -0.000 0.000 0.250 233 T C 0.544 175.235 174.700 -0.015 0.000 1.074 233 T CA 0.362 62.445 62.100 -0.028 0.000 0.988 233 T CB 0.574 69.421 68.868 -0.034 0.000 0.988 233 T HN 0.510 nan 8.240 nan 0.000 0.530 234 G N 1.528 110.323 108.800 -0.009 0.000 2.600 234 G HA2 0.615 4.575 3.960 -0.000 0.000 0.293 234 G HA3 0.615 4.575 3.960 -0.000 0.000 0.293 234 G C -3.246 171.657 174.900 0.005 0.000 1.408 234 G CA -1.279 43.820 45.100 -0.002 0.000 0.782 234 G HN 0.064 nan 8.290 nan 0.000 0.482 235 P HA 0.456 nan 4.420 nan 0.000 0.274 235 P C -0.653 176.655 177.300 0.013 0.000 1.231 235 P CA -0.263 62.843 63.100 0.010 0.000 0.790 235 P CB 1.466 33.171 31.700 0.008 0.000 0.951 236 I N 1.961 122.541 120.570 0.017 0.000 2.312 236 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 236 I C 1.175 177.301 176.117 0.015 0.000 1.008 236 I CA -0.193 61.119 61.300 0.020 0.000 1.226 236 I CB 1.261 39.278 38.000 0.028 0.000 1.371 236 I HN 0.394 nan 8.210 nan 0.000 0.468 237 T N 1.953 116.514 114.554 0.012 0.000 2.937 237 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 237 T C -0.226 174.479 174.700 0.009 0.000 1.012 237 T CA -0.719 61.386 62.100 0.009 0.000 0.997 237 T CB 1.869 70.742 68.868 0.007 0.000 1.136 237 T HN 0.584 nan 8.240 nan 0.000 0.551 238 Q N 0.000 119.804 119.800 0.007 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481