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 3pno_1_C DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGNEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXSFTLADN DATA SEQUENCE EMEFGVGIHG EPGIDRRPFS SLDQTVDEMF DTLLVNGSYH RTLRFWDYQQ DATA SEQUENCE GSWQEEQQTK QPLQSGDRVI ALVNNLGATP LSELYGVYNR LTTRCQQAGL DATA SEQUENCE TIERNLIGAY CTSLDMTGFS ITLLKVDDET LALWDAPVHT PALNWGK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.287 176.300 -0.022 0.000 2.045 10 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 10 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 11 V N 0.788 120.687 119.914 -0.025 0.000 2.332 11 V HA -0.137 3.981 4.120 -0.002 0.000 0.248 11 V C 2.220 178.299 176.094 -0.026 0.000 1.055 11 V CA 1.492 63.776 62.300 -0.027 0.000 1.038 11 V CB -0.864 30.939 31.823 -0.032 0.000 0.651 11 V HN 0.276 nan 8.190 nan 0.000 0.450 12 L N 0.111 121.318 121.223 -0.027 0.000 2.046 12 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 12 L C 2.582 179.444 176.870 -0.015 0.000 1.077 12 L CA 2.540 57.367 54.840 -0.022 0.000 0.747 12 L CB -0.668 41.378 42.059 -0.022 0.000 0.896 12 L HN 0.384 nan 8.230 nan 0.000 0.432 13 D N 0.015 120.406 120.400 -0.016 0.000 2.104 13 D HA -0.220 4.418 4.640 -0.002 0.000 0.194 13 D C 2.052 178.343 176.300 -0.016 0.000 0.994 13 D CA 1.314 55.304 54.000 -0.016 0.000 0.830 13 D CB -0.069 40.720 40.800 -0.019 0.000 0.959 13 D HN 0.400 nan 8.370 nan 0.000 0.452 14 E N 0.338 120.528 120.200 -0.017 0.000 2.077 14 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 14 E C 2.216 178.807 176.600 -0.014 0.000 0.989 14 E CA 0.884 57.274 56.400 -0.017 0.000 0.800 14 E CB -0.061 29.628 29.700 -0.018 0.000 0.746 14 E HN 0.391 nan 8.360 nan 0.000 0.452 15 Q N 0.292 120.084 119.800 -0.013 0.000 2.084 15 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 15 Q C 2.311 178.312 176.000 0.001 0.000 0.978 15 Q CA 1.006 56.805 55.803 -0.008 0.000 0.844 15 Q CB -0.079 28.653 28.738 -0.010 0.000 0.898 15 Q HN 0.299 nan 8.270 nan 0.000 0.426 16 L N 0.068 121.292 121.223 0.001 0.000 2.093 16 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 16 L C 2.475 179.347 176.870 0.004 0.000 1.085 16 L CA 0.808 55.653 54.840 0.008 0.000 0.755 16 L CB -0.475 41.587 42.059 0.006 0.000 0.904 16 L HN 0.224 nan 8.230 nan 0.000 0.435 17 A N 0.169 122.985 122.820 -0.007 0.000 1.902 17 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 17 A C 2.386 179.964 177.584 -0.010 0.000 1.181 17 A CA 1.742 53.771 52.037 -0.013 0.000 0.623 17 A CB -1.304 17.685 19.000 -0.019 0.000 0.818 17 A HN 0.441 nan 8.150 nan 0.000 0.443 18 G N -0.070 108.724 108.800 -0.009 0.000 2.446 18 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 18 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 18 G C 1.524 176.423 174.900 -0.001 0.000 1.168 18 G CA 1.279 46.372 45.100 -0.012 0.000 0.771 18 G HN 0.538 nan 8.290 nan 0.000 0.551 19 L N 1.332 122.574 121.223 0.032 0.000 2.012 19 L HA 0.059 4.398 4.340 -0.002 0.000 0.210 19 L C 3.094 180.027 176.870 0.105 0.000 1.073 19 L CA 2.465 57.364 54.840 0.099 0.000 0.748 19 L CB -0.684 41.426 42.059 0.086 0.000 0.891 19 L HN 0.236 nan 8.230 nan 0.000 0.431 20 A N -0.697 122.154 122.820 0.051 0.000 1.902 20 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 20 A C 2.343 179.933 177.584 0.010 0.000 1.181 20 A CA 2.103 54.162 52.037 0.037 0.000 0.623 20 A CB -0.556 18.450 19.000 0.010 0.000 0.818 20 A HN 0.530 nan 8.150 nan 0.000 0.443 21 K N -0.396 119.993 120.400 -0.018 0.000 2.057 21 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 21 K C 2.224 178.767 176.600 -0.095 0.000 1.050 21 K CA 1.090 57.350 56.287 -0.045 0.000 0.935 21 K CB -0.289 32.184 32.500 -0.044 0.000 0.715 21 K HN 0.436 nan 8.250 nan 0.000 0.439 22 A N 0.873 123.600 122.820 -0.156 0.000 2.015 22 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 22 A C 0.387 177.609 177.584 -0.603 0.000 1.163 22 A CA 1.039 52.846 52.037 -0.384 0.000 0.646 22 A CB -0.173 18.543 19.000 -0.473 0.000 0.806 22 A HN 0.260 nan 8.150 nan 0.000 0.448 23 H N -1.114 117.949 119.070 -0.012 0.000 2.716 23 H HA 0.221 4.775 4.556 -0.002 0.000 0.260 23 H C -2.232 173.091 175.328 -0.008 0.000 1.280 23 H CA -1.728 54.314 56.048 -0.010 0.000 1.506 23 H CB 0.881 30.638 29.762 -0.009 0.000 1.514 23 H HN 0.253 nan 8.280 nan 0.000 0.502 24 P HA -0.125 nan 4.420 nan 0.000 0.228 24 P C 1.473 178.800 177.300 0.044 0.000 1.151 24 P CA 0.779 63.899 63.100 0.034 0.000 0.770 24 P CB 0.228 31.933 31.700 0.008 0.000 0.786 25 S N -1.364 114.375 115.700 0.064 0.000 2.555 25 S HA 0.010 4.479 4.470 -0.002 0.000 0.230 25 S C 0.805 175.433 174.600 0.047 0.000 0.978 25 S CA 0.125 58.353 58.200 0.047 0.000 0.934 25 S CB -0.933 62.292 63.200 0.042 0.000 0.766 25 S HN 0.061 nan 8.310 nan 0.000 0.533 26 L N 1.247 122.508 121.223 0.063 0.000 2.331 26 L HA 0.521 4.859 4.340 -0.002 0.000 0.275 26 L C -0.499 176.397 176.870 0.044 0.000 1.022 26 L CA -0.652 54.220 54.840 0.054 0.000 0.812 26 L CB 1.920 44.016 42.059 0.062 0.000 1.257 26 L HN -0.030 nan 8.230 nan 0.000 0.435 27 T N 3.092 117.671 114.554 0.041 0.000 2.786 27 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 27 T C -0.521 174.187 174.700 0.014 0.000 0.992 27 T CA -0.371 61.744 62.100 0.027 0.000 0.954 27 T CB 1.470 70.359 68.868 0.034 0.000 0.934 27 T HN 0.218 nan 8.240 nan 0.000 0.440 28 L N 5.076 126.292 121.223 -0.011 0.000 2.278 28 L HA 0.340 4.678 4.340 -0.002 0.000 0.287 28 L C 0.138 176.950 176.870 -0.096 0.000 1.072 28 L CA -0.177 54.639 54.840 -0.041 0.000 0.819 28 L CB 0.032 42.071 42.059 -0.033 0.000 1.176 28 L HN 0.639 nan 8.230 nan 0.000 0.435 29 H N 4.647 123.527 119.070 -0.317 0.000 2.482 29 H HA 0.424 4.979 4.556 -0.002 0.000 0.344 29 H C -1.114 174.013 175.328 -0.335 0.000 1.151 29 H CA -0.538 55.241 56.048 -0.449 0.000 1.300 29 H CB 1.327 30.450 29.762 -1.066 0.000 1.494 29 H HN 0.579 nan 8.280 nan 0.000 0.542 30 Q N 1.956 121.395 119.800 -0.601 0.000 2.377 30 Q HA 0.148 4.486 4.340 -0.002 0.000 0.271 30 Q C -0.599 175.266 176.000 -0.225 0.000 1.077 30 Q CA -0.682 54.947 55.803 -0.291 0.000 0.820 30 Q CB 1.611 30.214 28.738 -0.225 0.000 1.347 30 Q HN 0.819 nan 8.270 nan 0.000 0.444 31 D N 1.393 121.782 120.400 -0.019 0.000 2.828 31 D HA -0.113 4.525 4.640 -0.002 0.000 0.241 31 D C -2.290 174.134 176.300 0.207 0.000 1.142 31 D CA 0.220 54.254 54.000 0.057 0.000 0.755 31 D CB -0.136 40.664 40.800 0.000 0.000 1.014 31 D HN 0.325 nan 8.370 nan 0.000 0.420 32 P HA 0.380 nan 4.420 nan 0.000 0.286 32 P C -0.347 177.098 177.300 0.242 0.000 1.292 32 P CA -0.751 62.481 63.100 0.219 0.000 0.842 32 P CB 0.920 32.747 31.700 0.213 0.000 1.207 33 V N 1.918 121.918 119.914 0.143 0.000 2.455 33 V HA 0.303 4.422 4.120 -0.002 0.000 0.273 33 V C -0.153 176.033 176.094 0.154 0.000 1.045 33 V CA 0.456 62.796 62.300 0.065 0.000 0.976 33 V CB -1.058 30.789 31.823 0.039 0.000 0.993 33 V HN 0.668 nan 8.190 nan 0.000 0.475 34 Y N 2.617 122.975 120.300 0.097 0.000 2.689 34 Y HA 0.832 5.380 4.550 -0.002 0.000 0.333 34 Y C -1.190 174.749 175.900 0.066 0.000 1.208 34 Y CA -1.555 56.574 58.100 0.048 0.000 1.055 34 Y CB 1.443 39.896 38.460 -0.012 0.000 1.304 34 Y HN 0.183 nan 8.280 nan 0.000 0.455 35 V N 1.671 121.734 119.914 0.249 0.000 2.604 35 V HA 0.822 4.941 4.120 -0.002 0.000 0.305 35 V C -0.352 175.859 176.094 0.196 0.000 1.043 35 V CA -0.064 62.325 62.300 0.148 0.000 0.888 35 V CB 1.620 33.503 31.823 0.100 0.000 0.995 35 V HN 1.093 nan 8.190 nan 0.000 0.429 36 T N 1.155 115.796 114.554 0.146 0.000 2.901 36 T HA 0.619 4.967 4.350 -0.002 0.000 0.293 36 T C -0.352 174.393 174.700 0.075 0.000 1.084 36 T CA -1.064 61.110 62.100 0.124 0.000 1.008 36 T CB 1.533 70.489 68.868 0.147 0.000 1.170 36 T HN 0.516 nan 8.240 nan 0.000 0.509 37 R N 0.674 121.208 120.500 0.057 0.000 2.538 37 R HA 0.352 4.690 4.340 -0.002 0.000 0.282 37 R C 1.705 178.029 176.300 0.040 0.000 1.009 37 R CA 0.252 56.376 56.100 0.040 0.000 1.063 37 R CB 0.226 30.544 30.300 0.030 0.000 0.945 37 R HN 0.871 nan 8.270 nan 0.000 0.414 38 A N 3.124 125.964 122.820 0.034 0.000 1.986 38 A HA -0.215 4.103 4.320 -0.002 0.000 0.220 38 A C 1.335 178.933 177.584 0.024 0.000 1.171 38 A CA 1.965 54.019 52.037 0.029 0.000 0.640 38 A CB -0.295 18.719 19.000 0.023 0.000 0.811 38 A HN 0.879 nan 8.150 nan 0.000 0.451 39 D N -0.397 120.015 120.400 0.020 0.000 2.339 39 D HA 0.364 5.003 4.640 -0.002 0.000 0.217 39 D C 0.591 176.899 176.300 0.014 0.000 1.050 39 D CA 0.461 54.470 54.000 0.014 0.000 0.856 39 D CB -0.564 40.242 40.800 0.009 0.000 0.922 39 D HN 0.374 nan 8.370 nan 0.000 0.518 40 A N 1.961 124.793 122.820 0.020 0.000 2.425 40 A HA 0.450 4.769 4.320 -0.002 0.000 0.249 40 A C -2.085 175.508 177.584 0.014 0.000 1.084 40 A CA -1.073 50.973 52.037 0.015 0.000 0.781 40 A CB -0.030 18.983 19.000 0.022 0.000 1.019 40 A HN 0.094 nan 8.150 nan 0.000 0.490 41 P HA 0.209 nan 4.420 nan 0.000 0.276 41 P C -0.732 176.564 177.300 -0.007 0.000 1.235 41 P CA -0.007 63.087 63.100 -0.010 0.000 0.772 41 P CB 0.841 32.528 31.700 -0.021 0.000 0.871 42 V N 3.649 123.558 119.914 -0.008 0.000 2.353 42 V HA 0.313 4.431 4.120 -0.002 0.000 0.264 42 V C 1.044 177.132 176.094 -0.010 0.000 1.049 42 V CA -0.723 61.574 62.300 -0.006 0.000 0.896 42 V CB 0.269 32.091 31.823 -0.002 0.000 1.025 42 V HN 0.723 nan 8.190 nan 0.000 0.475 43 A N 4.104 126.918 122.820 -0.009 0.000 2.511 43 A HA 0.534 4.852 4.320 -0.002 0.000 0.242 43 A C 1.494 179.072 177.584 -0.010 0.000 1.069 43 A CA 0.681 52.711 52.037 -0.012 0.000 0.763 43 A CB -0.156 18.838 19.000 -0.010 0.000 1.001 43 A HN 2.073 nan 8.150 nan 0.000 0.498 44 G N 1.236 110.028 108.800 -0.012 0.000 2.175 44 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.244 44 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.244 44 G C 0.043 174.937 174.900 -0.008 0.000 0.982 44 G CA 0.599 45.693 45.100 -0.009 0.000 0.641 44 G HN 0.889 nan 8.290 nan 0.000 0.527 45 K N -0.054 120.339 120.400 -0.011 0.000 2.464 45 K HA 0.597 4.916 4.320 -0.002 0.000 0.253 45 K C 0.129 176.720 176.600 -0.015 0.000 0.933 45 K CA -1.034 55.247 56.287 -0.009 0.000 0.801 45 K CB 3.065 35.561 32.500 -0.006 0.000 1.271 45 K HN 0.051 nan 8.250 nan 0.000 0.430 46 V N 2.202 122.109 119.914 -0.012 0.000 2.644 46 V HA -0.005 4.113 4.120 -0.002 0.000 0.305 46 V C 0.344 176.430 176.094 -0.013 0.000 1.053 46 V CA 0.176 62.467 62.300 -0.015 0.000 1.186 46 V CB 0.492 32.312 31.823 -0.005 0.000 0.895 46 V HN 0.872 nan 8.190 nan 0.000 0.490 47 A N 6.258 129.067 122.820 -0.019 0.000 2.309 47 A HA 0.755 5.073 4.320 -0.002 0.000 0.298 47 A C -0.759 176.821 177.584 -0.006 0.000 1.165 47 A CA -0.505 51.522 52.037 -0.016 0.000 0.821 47 A CB 0.620 19.602 19.000 -0.030 0.000 1.102 47 A HN 0.687 nan 8.150 nan 0.000 0.500 48 L N 1.959 123.184 121.223 0.003 0.000 2.307 48 L HA 0.666 5.005 4.340 -0.002 0.000 0.284 48 L C -0.468 176.415 176.870 0.022 0.000 1.023 48 L CA -0.074 54.775 54.840 0.014 0.000 0.810 48 L CB 1.552 43.621 42.059 0.016 0.000 1.231 48 L HN 0.727 nan 8.230 nan 0.000 0.423 49 L N 2.522 123.763 121.223 0.030 0.000 2.431 49 L HA 0.789 5.127 4.340 -0.002 0.000 0.266 49 L C -0.604 176.296 176.870 0.050 0.000 0.978 49 L CA 0.183 55.050 54.840 0.046 0.000 0.822 49 L CB 2.061 44.146 42.059 0.043 0.000 1.310 49 L HN 0.673 nan 8.230 nan 0.000 0.409 50 S N 1.948 117.661 115.700 0.023 0.000 2.903 50 S HA 1.035 5.504 4.470 -0.002 0.000 0.314 50 S C -0.705 173.846 174.600 -0.081 0.000 1.177 50 S CA -0.007 58.119 58.200 -0.123 0.000 0.859 50 S CB 1.935 64.939 63.200 -0.327 0.000 1.265 50 S HN 1.163 nan 8.310 nan 0.000 0.584 51 G N -1.154 107.434 108.800 -0.353 0.000 2.316 51 G HA2 0.555 4.514 3.960 -0.002 0.000 0.296 51 G HA3 0.555 4.514 3.960 -0.002 0.000 0.296 51 G C -0.412 174.567 174.900 0.132 0.000 1.399 51 G CA 0.254 45.361 45.100 0.011 0.000 0.833 51 G HN 1.647 nan 8.290 nan 0.000 0.565 52 G N -1.859 107.106 108.800 0.274 0.000 2.324 52 G HA2 0.665 4.623 3.960 -0.002 0.000 0.293 52 G HA3 0.665 4.623 3.960 -0.002 0.000 0.293 52 G C 0.210 175.242 174.900 0.221 0.000 1.297 52 G CA 0.357 45.634 45.100 0.294 0.000 0.853 52 G HN 1.912 nan 8.290 nan 0.000 0.535 53 G N -0.096 108.802 108.800 0.162 0.000 2.554 53 G HA2 0.472 4.431 3.960 -0.002 0.000 0.238 53 G HA3 0.472 4.431 3.960 -0.002 0.000 0.238 53 G C 0.620 175.622 174.900 0.171 0.000 1.259 53 G CA 0.907 46.079 45.100 0.121 0.000 0.843 53 G HN 1.052 nan 8.290 nan 0.000 0.582 54 S N -0.634 115.123 115.700 0.094 0.000 2.608 54 S HA 0.504 4.973 4.470 -0.002 0.000 0.261 54 S C 1.465 176.099 174.600 0.056 0.000 1.314 54 S CA 0.831 59.070 58.200 0.066 0.000 0.992 54 S CB 1.140 64.341 63.200 0.001 0.000 0.935 54 S HN 1.947 nan 8.310 nan 0.000 0.564 55 G N 1.007 109.830 108.800 0.039 0.000 2.201 55 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.212 55 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.212 55 G C 0.043 175.089 174.900 0.243 0.000 0.994 55 G CA 0.070 45.199 45.100 0.049 0.000 0.644 55 G HN 0.682 nan 8.290 nan 0.000 0.508 56 N N 0.602 119.429 118.700 0.211 0.000 2.282 56 N HA 0.363 5.101 4.740 -0.002 0.000 0.240 56 N C -0.182 175.380 175.510 0.088 0.000 1.182 56 N CA -0.394 52.753 53.050 0.163 0.000 0.874 56 N CB 0.601 39.179 38.487 0.152 0.000 1.126 56 N HN 0.383 nan 8.380 nan 0.000 0.516 57 E N 1.593 121.829 120.200 0.060 0.000 2.437 57 E HA -0.035 4.314 4.350 -0.002 0.000 0.263 57 E C -1.398 175.193 176.600 -0.016 0.000 1.030 57 E CA -1.041 55.363 56.400 0.007 0.000 0.934 57 E CB 0.523 30.219 29.700 -0.007 0.000 0.943 57 E HN 0.150 nan 8.360 nan 0.000 0.444 58 P HA -0.104 nan 4.420 nan 0.000 0.242 58 P C 0.027 177.195 177.300 -0.220 0.000 1.197 58 P CA 0.588 63.560 63.100 -0.214 0.000 0.765 58 P CB 0.342 31.801 31.700 -0.403 0.000 0.936 59 M N 0.805 120.417 119.600 0.021 0.000 2.268 59 M HA 0.016 4.495 4.480 -0.002 0.000 0.349 59 M C 1.011 177.311 176.300 0.001 0.000 1.485 59 M CA 0.403 55.717 55.300 0.023 0.000 1.094 59 M CB 0.252 32.788 32.600 -0.106 0.000 1.843 59 M HN 0.012 nan 8.290 nan 0.000 0.460 60 H N 2.448 121.625 119.070 0.178 0.000 2.874 60 H HA 0.089 4.644 4.556 -0.002 0.000 0.264 60 H C 1.614 177.023 175.328 0.135 0.000 1.007 60 H CA 0.291 56.487 56.048 0.247 0.000 1.207 60 H CB 0.465 30.359 29.762 0.220 0.000 1.487 60 H HN 0.788 nan 8.280 nan 0.000 0.505 61 C N 0.739 120.126 119.300 0.145 0.000 2.432 61 C HA -0.031 4.428 4.460 -0.002 0.000 0.280 61 C C 2.795 177.740 174.990 -0.076 0.000 1.353 61 C CA 1.169 60.221 59.018 0.056 0.000 1.766 61 C CB -1.253 26.515 27.740 0.047 0.000 1.924 61 C HN 0.636 nan 8.230 nan 0.000 0.509 62 G N -1.637 107.021 108.800 -0.237 0.000 2.679 62 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.212 62 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.212 62 G C 0.848 175.447 174.900 -0.502 0.000 1.137 62 G CA 0.392 45.227 45.100 -0.441 0.000 0.787 62 G HN 0.699 nan 8.290 nan 0.000 0.534 63 Y N -0.259 120.044 120.300 0.005 0.000 2.636 63 Y HA 0.444 4.993 4.550 -0.002 0.000 0.260 63 Y C 0.643 176.537 175.900 -0.011 0.000 1.177 63 Y CA -0.919 57.179 58.100 -0.003 0.000 1.209 63 Y CB 0.551 39.034 38.460 0.039 0.000 1.166 63 Y HN -0.018 nan 8.280 nan 0.000 0.531 64 I N 1.245 121.857 120.570 0.070 0.000 2.352 64 I HA 0.534 4.703 4.170 -0.002 0.000 0.290 64 I C 0.662 176.784 176.117 0.008 0.000 1.036 64 I CA 0.256 61.585 61.300 0.048 0.000 1.336 64 I CB 0.669 38.694 38.000 0.041 0.000 1.407 64 I HN 0.292 nan 8.210 nan 0.000 0.497 65 G N 4.736 113.544 108.800 0.013 0.000 2.336 65 G HA2 0.028 3.987 3.960 -0.002 0.000 0.300 65 G HA3 0.028 3.987 3.960 -0.002 0.000 0.300 65 G C -1.442 173.456 174.900 -0.004 0.000 1.375 65 G CA -0.898 44.205 45.100 0.005 0.000 0.885 65 G HN 0.533 nan 8.290 nan 0.000 0.599 66 Q N -0.131 119.680 119.800 0.017 0.000 2.286 66 Q HA 0.385 4.724 4.340 -0.002 0.000 0.290 66 Q C 1.444 177.402 176.000 -0.069 0.000 1.049 66 Q CA 1.921 57.730 55.803 0.010 0.000 0.923 66 Q CB 0.098 28.889 28.738 0.087 0.000 1.183 66 Q HN 2.450 nan 8.270 nan 0.000 0.383 67 G N 2.786 111.540 108.800 -0.076 0.000 2.179 67 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.260 67 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.260 67 G C -0.135 174.686 174.900 -0.133 0.000 0.977 67 G CA 0.578 45.601 45.100 -0.129 0.000 0.641 67 G HN 0.645 nan 8.290 nan 0.000 0.533 68 M N -1.457 118.093 119.600 -0.084 0.000 2.262 68 M HA 0.624 5.102 4.480 -0.002 0.000 0.503 68 M C -0.387 175.912 176.300 -0.002 0.000 2.129 68 M CA -0.632 54.636 55.300 -0.053 0.000 0.869 68 M CB 0.357 32.924 32.600 -0.056 0.000 3.765 68 M HN -0.004 nan 8.290 nan 0.000 0.742 69 L N 1.345 122.593 121.223 0.042 0.000 2.426 69 L HA 0.173 4.511 4.340 -0.002 0.000 0.271 69 L C 0.827 177.722 176.870 0.041 0.000 1.169 69 L CA -0.276 54.599 54.840 0.058 0.000 0.836 69 L CB 0.862 42.989 42.059 0.113 0.000 1.112 69 L HN 0.692 nan 8.230 nan 0.000 0.465 70 S N 0.955 116.674 115.700 0.032 0.000 2.425 70 S HA 0.141 4.610 4.470 -0.002 0.000 0.225 70 S C 0.605 175.229 174.600 0.041 0.000 1.024 70 S CA 0.682 58.898 58.200 0.025 0.000 0.951 70 S CB 0.312 63.517 63.200 0.008 0.000 0.796 70 S HN 0.905 nan 8.310 nan 0.000 0.498 71 G N -0.437 108.393 108.800 0.050 0.000 2.623 71 G HA2 0.670 4.629 3.960 -0.002 0.000 0.290 71 G HA3 0.670 4.629 3.960 -0.002 0.000 0.290 71 G C -1.999 172.953 174.900 0.086 0.000 1.437 71 G CA -0.087 45.057 45.100 0.074 0.000 0.798 71 G HN 0.391 nan 8.290 nan 0.000 0.488 72 A N -1.195 121.695 122.820 0.116 0.000 2.539 72 A HA 0.696 5.014 4.320 -0.002 0.000 0.296 72 A C -1.016 176.651 177.584 0.139 0.000 1.073 72 A CA -0.512 51.600 52.037 0.124 0.000 0.700 72 A CB 1.415 20.520 19.000 0.175 0.000 1.296 72 A HN 1.432 nan 8.150 nan 0.000 0.405 73 C N 3.189 122.561 119.300 0.121 0.000 2.335 73 C HA 0.609 5.068 4.460 -0.002 0.000 0.318 73 C C -2.494 172.572 174.990 0.126 0.000 1.150 73 C CA -1.119 57.969 59.018 0.116 0.000 1.466 73 C CB 0.537 28.290 27.740 0.021 0.000 2.024 73 C HN 0.654 nan 8.230 nan 0.000 0.429 74 P HA 0.353 nan 4.420 nan 0.000 0.278 74 P C 0.130 177.483 177.300 0.087 0.000 1.238 74 P CA 0.665 63.839 63.100 0.124 0.000 0.794 74 P CB 1.382 33.146 31.700 0.106 0.000 0.955 75 G N 1.766 110.614 108.800 0.080 0.000 2.671 75 G HA2 0.304 4.262 3.960 -0.002 0.000 0.275 75 G HA3 0.304 4.262 3.960 -0.002 0.000 0.275 75 G C -0.207 174.705 174.900 0.019 0.000 1.368 75 G CA -0.434 44.691 45.100 0.041 0.000 1.044 75 G HN 0.378 nan 8.290 nan 0.000 0.543 76 E N -0.508 119.688 120.200 -0.007 0.000 2.397 76 E HA 0.086 4.435 4.350 -0.002 0.000 0.254 76 E C 0.630 177.196 176.600 -0.056 0.000 1.231 76 E CA -0.431 55.949 56.400 -0.034 0.000 0.954 76 E CB 0.630 30.305 29.700 -0.042 0.000 1.024 76 E HN 0.105 nan 8.360 nan 0.000 0.481 77 I N 2.139 122.641 120.570 -0.114 0.000 2.845 77 I HA -0.200 3.969 4.170 -0.002 0.000 0.290 77 I C 0.399 176.412 176.117 -0.173 0.000 1.202 77 I CA 0.561 61.717 61.300 -0.239 0.000 1.406 77 I CB -1.179 36.608 38.000 -0.355 0.000 1.383 77 I HN 0.450 nan 8.210 nan 0.000 0.549 78 F N 3.081 122.971 119.950 -0.101 0.000 3.090 78 F HA -0.252 4.274 4.527 -0.002 0.000 0.282 78 F C 0.618 176.179 175.800 -0.399 0.000 0.923 78 F CA 0.467 58.295 58.000 -0.287 0.000 0.977 78 F CB -2.686 36.162 39.000 -0.253 0.000 0.954 78 F HN 0.439 nan 8.300 nan 0.000 0.695 79 T N -1.017 113.486 114.554 -0.084 0.000 2.928 79 T HA 0.424 4.772 4.350 -0.002 0.000 0.296 79 T C -0.029 174.641 174.700 -0.051 0.000 1.000 79 T CA -0.401 61.631 62.100 -0.114 0.000 0.989 79 T CB 2.292 71.110 68.868 -0.082 0.000 1.005 79 T HN 0.248 nan 8.240 nan 0.000 0.442 80 S N 4.374 120.048 115.700 -0.042 0.000 2.558 80 S HA 0.139 4.608 4.470 -0.002 0.000 0.291 80 S C -2.043 172.569 174.600 0.021 0.000 1.306 80 S CA -0.868 57.355 58.200 0.038 0.000 1.056 80 S CB -0.018 63.224 63.200 0.069 0.000 0.836 80 S HN 0.445 nan 8.310 nan 0.000 0.504 81 P HA 0.107 nan 4.420 nan 0.000 0.269 81 P C -0.084 177.174 177.300 -0.070 0.000 1.209 81 P CA -0.270 62.818 63.100 -0.020 0.000 0.776 81 P CB -0.022 31.653 31.700 -0.042 0.000 0.876 82 T N 0.235 114.758 114.554 -0.052 0.000 2.900 82 T HA 0.142 4.490 4.350 -0.002 0.000 0.307 82 T C -1.437 173.203 174.700 -0.099 0.000 1.065 82 T CA -1.320 60.744 62.100 -0.059 0.000 1.105 82 T CB -0.332 68.518 68.868 -0.030 0.000 0.979 82 T HN 0.326 nan 8.240 nan 0.000 0.544 83 P HA -0.067 nan 4.420 nan 0.000 0.226 83 P C 1.172 178.426 177.300 -0.076 0.000 1.153 83 P CA 0.852 63.877 63.100 -0.126 0.000 0.777 83 P CB 0.027 31.668 31.700 -0.097 0.000 0.794 84 D N 1.408 121.780 120.400 -0.046 0.000 2.117 84 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 84 D C 1.557 177.877 176.300 0.034 0.000 0.987 84 D CA 1.358 55.365 54.000 0.011 0.000 0.829 84 D CB -0.701 40.108 40.800 0.015 0.000 0.961 84 D HN 0.169 nan 8.370 nan 0.000 0.460 85 K N 0.298 120.698 120.400 -0.001 0.000 2.032 85 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 85 K C 2.562 179.038 176.600 -0.206 0.000 1.048 85 K CA 1.376 57.653 56.287 -0.015 0.000 0.927 85 K CB -0.182 32.336 32.500 0.029 0.000 0.712 85 K HN 0.232 nan 8.250 nan 0.000 0.441 86 I N 0.193 120.635 120.570 -0.213 0.000 2.179 86 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 86 I C 2.296 178.286 176.117 -0.212 0.000 1.088 86 I CA 1.099 62.227 61.300 -0.288 0.000 1.357 86 I CB -0.285 37.427 38.000 -0.480 0.000 1.051 86 I HN 0.061 nan 8.210 nan 0.000 0.409 87 F N 2.026 121.823 119.950 -0.256 0.000 2.069 87 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 87 F C 2.567 178.219 175.800 -0.248 0.000 1.113 87 F CA 1.781 59.657 58.000 -0.208 0.000 1.214 87 F CB -0.153 38.756 39.000 -0.152 0.000 0.978 87 F HN -0.012 nan 8.300 nan 0.000 0.474 88 E N -0.454 119.603 120.200 -0.238 0.000 2.107 88 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 88 E C 2.485 178.618 176.600 -0.779 0.000 0.982 88 E CA 1.134 57.288 56.400 -0.410 0.000 0.809 88 E CB -1.246 28.360 29.700 -0.157 0.000 0.756 88 E HN 0.541 nan 8.360 nan 0.000 0.459 89 C N 0.998 119.644 119.300 -1.090 0.000 2.432 89 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 89 C C 2.913 177.603 174.990 -0.501 0.000 1.249 89 C CA 1.283 59.654 59.018 -1.079 0.000 1.725 89 C CB -0.975 26.272 27.740 -0.822 0.000 2.028 89 C HN 0.480 nan 8.230 nan 0.000 0.477 90 A N 0.363 122.940 122.820 -0.404 0.000 1.883 90 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 90 A C 2.259 179.655 177.584 -0.313 0.000 1.186 90 A CA 2.179 54.040 52.037 -0.292 0.000 0.624 90 A CB -0.622 18.224 19.000 -0.258 0.000 0.822 90 A HN 0.609 nan 8.150 nan 0.000 0.444 91 M N -1.141 118.195 119.600 -0.439 0.000 2.108 91 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 91 M C 2.331 178.491 176.300 -0.234 0.000 1.066 91 M CA 2.102 57.175 55.300 -0.378 0.000 1.107 91 M CB -1.166 31.147 32.600 -0.478 0.000 1.356 91 M HN 0.621 nan 8.290 nan 0.000 0.406 92 Q N 0.779 120.444 119.800 -0.226 0.000 2.119 92 Q HA -0.096 4.243 4.340 -0.002 0.000 0.201 92 Q C 1.812 177.766 176.000 -0.076 0.000 0.972 92 Q CA 1.847 57.585 55.803 -0.110 0.000 0.847 92 Q CB -0.267 28.442 28.738 -0.048 0.000 0.903 92 Q HN 0.500 nan 8.270 nan 0.000 0.433 93 V N -2.124 117.729 119.914 -0.102 0.000 3.354 93 V HA 0.107 4.226 4.120 -0.002 0.000 0.258 93 V C 0.558 176.613 176.094 -0.065 0.000 1.159 93 V CA 0.459 62.722 62.300 -0.062 0.000 1.125 93 V CB -0.493 31.300 31.823 -0.050 0.000 0.774 93 V HN 0.143 nan 8.190 nan 0.000 0.464 94 D N 2.423 122.768 120.400 -0.092 0.000 2.502 94 D HA 0.221 4.859 4.640 -0.002 0.000 0.249 94 D C 1.076 177.339 176.300 -0.062 0.000 1.188 94 D CA 1.118 55.067 54.000 -0.084 0.000 0.890 94 D CB 1.039 41.772 40.800 -0.111 0.000 1.140 94 D HN 0.397 nan 8.370 nan 0.000 0.505 95 G N 2.184 110.954 108.800 -0.049 0.000 3.707 95 G HA2 0.428 4.386 3.960 -0.002 0.000 0.286 95 G HA3 0.428 4.386 3.960 -0.002 0.000 0.286 95 G C 1.027 175.905 174.900 -0.037 0.000 1.112 95 G CA 0.102 45.180 45.100 -0.036 0.000 0.861 95 G HN 0.872 nan 8.290 nan 0.000 0.534 96 G N 0.302 109.074 108.800 -0.047 0.000 2.175 96 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.244 96 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.244 96 G C 0.724 175.595 174.900 -0.049 0.000 0.982 96 G CA 0.367 45.440 45.100 -0.046 0.000 0.641 96 G HN 0.410 nan 8.290 nan 0.000 0.527 97 E N 0.398 120.567 120.200 -0.051 0.000 2.583 97 E HA 0.452 4.801 4.350 -0.002 0.000 0.213 97 E C 1.173 177.729 176.600 -0.074 0.000 0.989 97 E CA 0.722 57.090 56.400 -0.052 0.000 0.991 97 E CB 0.763 30.443 29.700 -0.033 0.000 1.040 97 E HN 1.789 nan 8.360 nan 0.000 0.481 98 G N 0.321 109.068 108.800 -0.088 0.000 2.612 98 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.686 98 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.686 98 G C -0.823 174.035 174.900 -0.070 0.000 1.274 98 G CA -0.589 44.448 45.100 -0.105 0.000 0.849 98 G HN 0.017 nan 8.290 nan 0.000 0.595 99 V N 0.715 120.592 119.914 -0.062 0.000 2.588 99 V HA 0.698 4.817 4.120 -0.002 0.000 0.304 99 V C -0.073 176.024 176.094 0.006 0.000 1.042 99 V CA -0.799 61.480 62.300 -0.035 0.000 0.877 99 V CB 1.596 33.385 31.823 -0.058 0.000 0.996 99 V HN 1.092 nan 8.190 nan 0.000 0.425 100 L N 6.088 127.325 121.223 0.023 0.000 2.272 100 L HA 0.582 4.921 4.340 -0.002 0.000 0.289 100 L C -0.619 176.286 176.870 0.059 0.000 1.032 100 L CA 0.057 54.929 54.840 0.055 0.000 0.810 100 L CB 1.070 43.158 42.059 0.048 0.000 1.205 100 L HN 0.530 nan 8.230 nan 0.000 0.422 101 L N 6.764 128.040 121.223 0.088 0.000 2.272 101 L HA 0.454 4.793 4.340 -0.002 0.000 0.289 101 L C -0.377 176.488 176.870 -0.009 0.000 1.032 101 L CA -0.434 54.457 54.840 0.086 0.000 0.810 101 L CB 1.228 43.410 42.059 0.206 0.000 1.205 101 L HN 0.555 nan 8.230 nan 0.000 0.422 102 I N 4.987 125.503 120.570 -0.091 0.000 2.315 102 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 102 I C -0.250 175.662 176.117 -0.342 0.000 1.006 102 I CA -0.220 61.001 61.300 -0.131 0.000 1.265 102 I CB 1.360 39.328 38.000 -0.053 0.000 1.387 102 I HN 0.460 nan 8.210 nan 0.000 0.475 103 I N 6.824 127.210 120.570 -0.306 0.000 2.418 103 I HA 0.322 4.490 4.170 -0.002 0.000 0.287 103 I C -0.182 175.839 176.117 -0.160 0.000 1.008 103 I CA -0.808 60.222 61.300 -0.450 0.000 1.104 103 I CB 1.475 39.227 38.000 -0.413 0.000 1.264 103 I HN 0.435 nan 8.210 nan 0.000 0.438 104 K N 3.401 123.773 120.400 -0.047 0.000 2.237 104 K HA 0.142 4.461 4.320 -0.002 0.000 0.270 104 K C 0.050 176.671 176.600 0.035 0.000 1.015 104 K CA -0.509 55.836 56.287 0.097 0.000 0.949 104 K CB 0.580 33.302 32.500 0.370 0.000 0.976 104 K HN 0.368 nan 8.250 nan 0.000 0.472 105 N N 3.021 121.608 118.700 -0.188 0.000 2.605 105 N HA 0.059 4.798 4.740 -0.002 0.000 0.258 105 N C -1.794 173.379 175.510 -0.560 0.000 1.156 105 N CA 0.211 53.104 53.050 -0.261 0.000 1.008 105 N CB -0.155 38.202 38.487 -0.218 0.000 1.354 105 N HN 0.339 nan 8.380 nan 0.000 0.509 106 Y N -0.654 119.698 120.300 0.087 0.000 2.524 106 Y HA 0.188 4.736 4.550 -0.002 0.000 0.347 106 Y C 1.846 177.801 175.900 0.091 0.000 1.005 106 Y CA -0.929 57.242 58.100 0.118 0.000 1.025 106 Y CB 1.517 40.070 38.460 0.155 0.000 1.275 106 Y HN 0.328 nan 8.280 nan 0.000 0.460 107 T N -2.216 112.481 114.554 0.238 0.000 2.720 107 T HA -0.166 4.182 4.350 -0.002 0.000 0.268 107 T C 2.003 176.778 174.700 0.125 0.000 1.037 107 T CA 1.598 63.783 62.100 0.142 0.000 1.144 107 T CB -0.775 68.171 68.868 0.131 0.000 0.864 107 T HN 0.892 nan 8.240 nan 0.000 0.444 108 G N 1.659 110.538 108.800 0.132 0.000 2.421 108 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.216 108 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.216 108 G C 1.267 176.250 174.900 0.139 0.000 1.171 108 G CA 1.093 46.247 45.100 0.090 0.000 0.775 108 G HN 0.514 nan 8.290 nan 0.000 0.543 109 D N 0.548 121.078 120.400 0.218 0.000 2.097 109 D HA -0.101 4.538 4.640 -0.002 0.000 0.195 109 D C 2.536 179.046 176.300 0.349 0.000 0.989 109 D CA 0.429 54.636 54.000 0.344 0.000 0.827 109 D CB -0.139 40.868 40.800 0.344 0.000 0.966 109 D HN 0.158 nan 8.370 nan 0.000 0.456 110 I N 0.380 121.066 120.570 0.194 0.000 2.118 110 I HA -0.218 3.951 4.170 -0.002 0.000 0.241 110 I C 2.356 178.525 176.117 0.086 0.000 1.070 110 I CA 0.856 62.218 61.300 0.104 0.000 1.327 110 I CB -0.945 37.071 38.000 0.025 0.000 1.034 110 I HN 0.097 nan 8.210 nan 0.000 0.405 111 L N 1.219 122.480 121.223 0.064 0.000 1.990 111 L HA -0.242 4.096 4.340 -0.002 0.000 0.213 111 L C 2.198 179.101 176.870 0.055 0.000 1.072 111 L CA 1.953 56.812 54.840 0.032 0.000 0.755 111 L CB -1.126 40.950 42.059 0.028 0.000 0.889 111 L HN 0.275 nan 8.230 nan 0.000 0.432 112 N N -1.315 117.430 118.700 0.076 0.000 2.142 112 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 112 N C 1.796 177.286 175.510 -0.034 0.000 1.023 112 N CA 1.267 54.317 53.050 -0.000 0.000 0.852 112 N CB -0.448 38.009 38.487 -0.050 0.000 0.998 112 N HN 0.274 nan 8.380 nan 0.000 0.424 113 F N 1.675 121.651 119.950 0.044 0.000 2.186 113 F HA -0.009 4.516 4.527 -0.002 0.000 0.299 113 F C 2.244 178.116 175.800 0.119 0.000 1.090 113 F CA 0.862 58.903 58.000 0.068 0.000 1.307 113 F CB -0.092 38.952 39.000 0.074 0.000 1.019 113 F HN 0.084 nan 8.300 nan 0.000 0.489 114 E N -0.464 119.898 120.200 0.271 0.000 2.072 114 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 114 E C 2.142 178.927 176.600 0.308 0.000 0.985 114 E CA 1.762 58.353 56.400 0.319 0.000 0.801 114 E CB -0.355 29.289 29.700 -0.094 0.000 0.750 114 E HN 0.309 nan 8.360 nan 0.000 0.452 115 T N 1.153 115.788 114.554 0.136 0.000 2.635 115 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 115 T C 2.026 176.739 174.700 0.022 0.000 1.040 115 T CA 1.570 63.708 62.100 0.064 0.000 1.156 115 T CB -0.306 68.566 68.868 0.006 0.000 0.863 115 T HN 0.263 nan 8.240 nan 0.000 0.430 116 A N 1.134 123.962 122.820 0.013 0.000 1.930 116 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 116 A C 2.574 180.176 177.584 0.030 0.000 1.175 116 A CA 2.053 54.108 52.037 0.031 0.000 0.627 116 A CB -1.238 17.752 19.000 -0.017 0.000 0.815 116 A HN 0.493 nan 8.150 nan 0.000 0.443 117 T N -0.463 114.087 114.554 -0.008 0.000 2.684 117 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 117 T C 1.851 176.196 174.700 -0.592 0.000 1.036 117 T CA 1.642 63.607 62.100 -0.226 0.000 1.148 117 T CB -0.235 68.543 68.868 -0.149 0.000 0.863 117 T HN 0.685 nan 8.240 nan 0.000 0.436 118 E N 0.349 120.214 120.200 -0.559 0.000 2.051 118 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 118 E C 2.188 178.645 176.600 -0.238 0.000 0.991 118 E CA 0.778 56.792 56.400 -0.644 0.000 0.799 118 E CB -0.167 29.414 29.700 -0.198 0.000 0.748 118 E HN 0.351 nan 8.360 nan 0.000 0.449 119 L N 0.489 121.654 121.223 -0.097 0.000 2.056 119 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 119 L C 2.409 179.380 176.870 0.169 0.000 1.078 119 L CA 0.804 55.642 54.840 -0.004 0.000 0.749 119 L CB -0.209 41.767 42.059 -0.138 0.000 0.901 119 L HN 0.308 nan 8.230 nan 0.000 0.433 120 L N -0.958 120.374 121.223 0.181 0.000 2.012 120 L HA -0.316 4.023 4.340 -0.002 0.000 0.210 120 L C 2.566 179.446 176.870 0.016 0.000 1.073 120 L CA 1.632 56.530 54.840 0.097 0.000 0.748 120 L CB -0.698 41.331 42.059 -0.049 0.000 0.891 120 L HN 0.363 nan 8.230 nan 0.000 0.431 121 H N 0.054 119.041 119.070 -0.139 0.000 2.319 121 H HA -0.207 4.348 4.556 -0.002 0.000 0.299 121 H C 1.804 177.159 175.328 0.045 0.000 1.092 121 H CA 2.088 58.119 56.048 -0.029 0.000 1.302 121 H CB 0.038 29.810 29.762 0.017 0.000 1.373 121 H HN 0.247 nan 8.280 nan 0.000 0.497 122 D N -0.509 119.964 120.400 0.121 0.000 2.263 122 D HA -0.076 4.562 4.640 -0.002 0.000 0.208 122 D C 1.527 177.843 176.300 0.026 0.000 0.971 122 D CA 1.129 55.180 54.000 0.085 0.000 0.867 122 D CB -0.101 40.764 40.800 0.108 0.000 0.929 122 D HN 0.359 nan 8.370 nan 0.000 0.492 123 S N -1.061 114.667 115.700 0.047 0.000 2.575 123 S HA 0.326 4.794 4.470 -0.002 0.000 0.215 123 S C 1.537 176.125 174.600 -0.019 0.000 0.966 123 S CA 0.394 58.628 58.200 0.056 0.000 0.911 123 S CB 0.973 64.282 63.200 0.182 0.000 0.780 123 S HN 0.410 nan 8.310 nan 0.000 0.514 124 G N 0.915 109.667 108.800 -0.080 0.000 2.159 124 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.227 124 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.227 124 G C 0.020 174.850 174.900 -0.116 0.000 0.986 124 G CA -0.201 44.834 45.100 -0.107 0.000 0.651 124 G HN 0.393 nan 8.290 nan 0.000 0.523 125 V N 1.294 121.139 119.914 -0.116 0.000 2.461 125 V HA 0.397 4.516 4.120 -0.002 0.000 0.275 125 V C 0.943 176.975 176.094 -0.102 0.000 1.047 125 V CA -0.384 61.846 62.300 -0.116 0.000 0.955 125 V CB 1.535 33.276 31.823 -0.135 0.000 0.988 125 V HN 0.394 nan 8.190 nan 0.000 0.471 126 K N 4.011 124.333 120.400 -0.130 0.000 2.412 126 K HA 0.449 4.767 4.320 -0.002 0.000 0.284 126 K C -0.878 175.637 176.600 -0.142 0.000 1.046 126 K CA 0.054 56.224 56.287 -0.196 0.000 0.999 126 K CB 0.828 33.136 32.500 -0.319 0.000 0.941 126 K HN 0.524 nan 8.250 nan 0.000 0.474 127 V N 3.180 123.076 119.914 -0.029 0.000 3.012 127 V HA 0.603 4.722 4.120 -0.002 0.000 0.307 127 V C -1.160 175.107 176.094 0.289 0.000 1.166 127 V CA -0.199 62.138 62.300 0.062 0.000 0.974 127 V CB 2.292 34.106 31.823 -0.015 0.000 1.040 127 V HN 0.998 nan 8.190 nan 0.000 0.428 128 T N 2.753 117.468 114.554 0.268 0.000 2.671 128 T HA 0.782 5.131 4.350 -0.002 0.000 0.300 128 T C -0.902 173.976 174.700 0.295 0.000 1.238 128 T CA 0.359 62.702 62.100 0.405 0.000 1.020 128 T CB 1.908 71.081 68.868 0.510 0.000 1.503 128 T HN 1.362 nan 8.240 nan 0.000 0.497 129 T N -0.861 113.901 114.554 0.346 0.000 2.903 129 T HA 0.775 5.124 4.350 -0.002 0.000 0.299 129 T C -1.421 173.406 174.700 0.211 0.000 1.093 129 T CA -0.661 61.605 62.100 0.277 0.000 1.002 129 T CB 1.482 70.579 68.868 0.382 0.000 1.127 129 T HN 0.495 nan 8.240 nan 0.000 0.488 130 V N 1.860 121.845 119.914 0.117 0.000 2.577 130 V HA 0.550 4.669 4.120 -0.002 0.000 0.303 130 V C -0.367 175.745 176.094 0.031 0.000 1.042 130 V CA -0.804 61.536 62.300 0.066 0.000 0.872 130 V CB 1.838 33.680 31.823 0.031 0.000 0.998 130 V HN 0.941 nan 8.190 nan 0.000 0.423 131 V N 5.724 125.661 119.914 0.038 0.000 2.481 131 V HA 0.501 4.620 4.120 -0.002 0.000 0.286 131 V C -0.194 175.894 176.094 -0.011 0.000 1.042 131 V CA -0.545 61.759 62.300 0.006 0.000 0.928 131 V CB 1.817 33.655 31.823 0.025 0.000 0.986 131 V HN 0.583 nan 8.190 nan 0.000 0.462 132 I N 4.831 125.384 120.570 -0.028 0.000 2.339 132 I HA 0.438 4.606 4.170 -0.002 0.000 0.290 132 I C -0.318 175.763 176.117 -0.060 0.000 0.994 132 I CA -0.473 60.808 61.300 -0.031 0.000 1.191 132 I CB 1.482 39.475 38.000 -0.011 0.000 1.343 132 I HN 0.789 nan 8.210 nan 0.000 0.458 133 D N 4.225 124.591 120.400 -0.056 0.000 2.945 133 D HA 0.048 4.687 4.640 -0.002 0.000 0.369 133 D C 0.326 176.566 176.300 -0.100 0.000 1.294 133 D CA -0.367 53.587 54.000 -0.077 0.000 0.778 133 D CB 0.153 40.950 40.800 -0.004 0.000 1.188 133 D HN 0.491 nan 8.370 nan 0.000 0.479 134 D N -1.288 119.046 120.400 -0.110 0.000 2.333 134 D HA -0.092 4.547 4.640 -0.002 0.000 0.208 134 D C 0.057 176.278 176.300 -0.132 0.000 0.984 134 D CA -0.126 53.798 54.000 -0.126 0.000 0.873 134 D CB 0.104 40.843 40.800 -0.102 0.000 0.935 134 D HN 0.148 nan 8.370 nan 0.000 0.521 135 D N 1.488 121.803 120.400 -0.142 0.000 2.358 135 D HA -0.021 4.618 4.640 -0.002 0.000 0.258 135 D C 1.538 177.721 176.300 -0.195 0.000 1.223 135 D CA -0.200 53.712 54.000 -0.146 0.000 0.886 135 D CB 1.590 42.309 40.800 -0.134 0.000 1.120 135 D HN -0.017 nan 8.370 nan 0.000 0.482 136 V N 2.466 122.278 119.914 -0.171 0.000 3.541 136 V HA 0.176 4.295 4.120 -0.002 0.000 0.267 136 V C 1.704 177.685 176.094 -0.189 0.000 1.213 136 V CA 1.012 63.196 62.300 -0.194 0.000 1.149 136 V CB -0.236 31.518 31.823 -0.116 0.000 0.822 136 V HN 0.468 nan 8.190 nan 0.000 0.462 137 A N 0.628 123.340 122.820 -0.181 0.000 1.874 137 A HA 0.319 4.637 4.320 -0.002 0.000 0.214 137 A C 1.145 178.651 177.584 -0.130 0.000 1.189 137 A CA 1.600 53.541 52.037 -0.160 0.000 0.615 137 A CB -0.184 18.690 19.000 -0.211 0.000 0.830 137 A HN 0.612 nan 8.150 nan 0.000 0.443 138 V N 0.077 119.903 119.914 -0.146 0.000 2.638 138 V HA 0.343 4.462 4.120 -0.002 0.000 0.306 138 V C -0.401 175.614 176.094 -0.133 0.000 1.052 138 V CA -0.948 61.281 62.300 -0.119 0.000 0.885 138 V CB 1.766 33.526 31.823 -0.106 0.000 0.999 138 V HN 0.397 nan 8.190 nan 0.000 0.424 139 K N 2.874 123.211 120.400 -0.105 0.000 2.211 139 K HA 0.351 4.670 4.320 -0.002 0.000 0.275 139 K C -0.671 175.897 176.600 -0.053 0.000 1.024 139 K CA -0.243 55.995 56.287 -0.080 0.000 0.887 139 K CB 0.583 33.056 32.500 -0.046 0.000 1.084 139 K HN 0.811 nan 8.250 nan 0.000 0.463 140 D N 1.737 122.112 120.400 -0.042 0.000 2.848 140 D HA -0.159 4.480 4.640 -0.002 0.000 0.245 140 D C -0.215 176.054 176.300 -0.051 0.000 1.122 140 D CA 0.752 54.732 54.000 -0.034 0.000 0.769 140 D CB -1.033 39.754 40.800 -0.021 0.000 1.025 140 D HN 0.501 nan 8.370 nan 0.000 0.423 141 S N -0.828 114.836 115.700 -0.059 0.000 2.618 141 S HA 0.278 4.747 4.470 -0.002 0.000 0.254 141 S C 2.055 176.582 174.600 -0.121 0.000 1.284 141 S CA -0.490 57.660 58.200 -0.083 0.000 0.975 141 S CB 0.569 63.734 63.200 -0.059 0.000 1.022 141 S HN 0.358 nan 8.310 nan 0.000 0.571 142 L N -0.178 120.895 121.223 -0.251 0.000 2.131 142 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 142 L C 0.560 177.140 176.870 -0.482 0.000 1.092 142 L CA 1.515 56.054 54.840 -0.502 0.000 0.759 142 L CB -0.381 41.138 42.059 -0.900 0.000 0.903 142 L HN 0.702 nan 8.230 nan 0.000 0.435 143 Y N -1.935 118.433 120.300 0.113 0.000 2.721 143 Y HA 0.283 4.832 4.550 -0.002 0.000 0.251 143 Y C 0.010 176.020 175.900 0.183 0.000 1.136 143 Y CA -0.572 57.618 58.100 0.151 0.000 1.142 143 Y CB 0.802 39.370 38.460 0.180 0.000 1.212 143 Y HN -0.174 nan 8.280 nan 0.000 0.565 144 T N 1.227 115.884 114.554 0.171 0.000 2.952 144 T HA 0.634 4.983 4.350 -0.002 0.000 0.305 144 T C -0.623 174.086 174.700 0.015 0.000 1.064 144 T CA -0.700 61.437 62.100 0.062 0.000 1.008 144 T CB 1.681 70.521 68.868 -0.046 0.000 1.078 144 T HN 0.180 nan 8.240 nan 0.000 0.459 145 A N 2.372 125.195 122.820 0.004 0.000 2.294 145 A HA 0.829 5.147 4.320 -0.002 0.000 0.316 145 A C 1.037 178.620 177.584 -0.002 0.000 1.359 145 A CA 0.484 52.522 52.037 0.001 0.000 0.956 145 A CB -0.703 18.298 19.000 0.003 0.000 1.155 145 A HN 1.599 nan 8.150 nan 0.000 0.544 146 G N 2.455 111.263 108.800 0.012 0.000 2.516 146 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.220 146 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.220 146 G C -0.237 174.652 174.900 -0.018 0.000 1.165 146 G CA -0.387 44.752 45.100 0.065 0.000 1.013 146 G HN 0.900 nan 8.290 nan 0.000 0.590 147 R N 0.564 121.036 120.500 -0.046 0.000 2.532 147 R HA 0.581 4.920 4.340 -0.002 0.000 0.295 147 R C 0.449 176.622 176.300 -0.213 0.000 0.968 147 R CA -0.806 55.183 56.100 -0.186 0.000 0.916 147 R CB 1.322 31.417 30.300 -0.341 0.000 1.124 147 R HN 0.541 nan 8.270 nan 0.000 0.463 148 R N 0.295 120.646 120.500 -0.247 0.000 2.594 148 R HA 0.130 4.469 4.340 -0.002 0.000 0.272 148 R C 0.461 176.578 176.300 -0.304 0.000 1.074 148 R CA -0.094 55.773 56.100 -0.389 0.000 1.105 148 R CB 0.507 30.706 30.300 -0.167 0.000 1.008 148 R HN 0.688 nan 8.270 nan 0.000 0.472 149 G N 1.439 109.997 108.800 -0.403 0.000 2.327 149 G HA2 0.418 4.377 3.960 -0.002 0.000 0.302 149 G HA3 0.418 4.377 3.960 -0.002 0.000 0.302 149 G C 0.174 175.135 174.900 0.101 0.000 1.113 149 G CA -0.479 44.570 45.100 -0.085 0.000 0.921 149 G HN 0.450 nan 8.290 nan 0.000 0.425 150 V N 0.558 120.494 119.914 0.038 0.000 6.094 150 V HA 0.820 4.939 4.120 -0.002 0.000 0.284 150 V C 1.949 178.061 176.094 0.029 0.000 1.600 150 V CA 0.254 62.578 62.300 0.040 0.000 0.675 150 V CB 0.523 32.344 31.823 -0.004 0.000 1.453 150 V HN 0.735 nan 8.190 nan 0.000 0.402 151 A N 0.020 122.853 122.820 0.021 0.000 2.070 151 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 151 A C 1.796 179.388 177.584 0.014 0.000 1.159 151 A CA 2.209 54.267 52.037 0.035 0.000 0.656 151 A CB -1.431 17.608 19.000 0.065 0.000 0.800 151 A HN 0.931 nan 8.150 nan 0.000 0.453 152 N N -0.059 118.639 118.700 -0.003 0.000 2.443 152 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 152 N C 1.469 176.970 175.510 -0.014 0.000 1.037 152 N CA 1.729 54.769 53.050 -0.017 0.000 0.896 152 N CB -0.442 38.021 38.487 -0.040 0.000 0.959 152 N HN 0.432 nan 8.380 nan 0.000 0.442 153 T N -0.796 113.757 114.554 -0.002 0.000 2.720 153 T HA -0.121 4.227 4.350 -0.002 0.000 0.268 153 T C 1.918 176.593 174.700 -0.042 0.000 1.037 153 T CA 1.391 63.498 62.100 0.012 0.000 1.144 153 T CB -0.386 68.525 68.868 0.071 0.000 0.864 153 T HN 0.031 nan 8.240 nan 0.000 0.444 154 V N 1.608 121.460 119.914 -0.103 0.000 2.295 154 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 154 V C 2.488 178.499 176.094 -0.139 0.000 1.049 154 V CA 1.537 63.674 62.300 -0.272 0.000 1.024 154 V CB -0.747 30.919 31.823 -0.263 0.000 0.648 154 V HN 0.462 nan 8.190 nan 0.000 0.447 155 L N -0.808 120.410 121.223 -0.009 0.000 2.093 155 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 155 L C 2.378 179.310 176.870 0.104 0.000 1.085 155 L CA 1.548 56.462 54.840 0.123 0.000 0.755 155 L CB -0.536 41.553 42.059 0.049 0.000 0.904 155 L HN 0.261 nan 8.230 nan 0.000 0.435 156 I N -0.124 120.464 120.570 0.031 0.000 2.252 156 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 156 I C 2.451 178.578 176.117 0.015 0.000 1.102 156 I CA 1.233 62.548 61.300 0.026 0.000 1.385 156 I CB -0.250 37.755 38.000 0.008 0.000 1.064 156 I HN 0.271 nan 8.210 nan 0.000 0.414 157 E N 0.746 120.936 120.200 -0.017 0.000 2.085 157 E HA -0.303 4.046 4.350 -0.002 0.000 0.194 157 E C 2.051 178.623 176.600 -0.047 0.000 0.994 157 E CA 1.346 57.727 56.400 -0.032 0.000 0.801 157 E CB -0.032 29.631 29.700 -0.062 0.000 0.743 157 E HN 0.216 nan 8.360 nan 0.000 0.453 158 K N 1.231 121.595 120.400 -0.060 0.000 2.025 158 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 158 K C 1.865 178.456 176.600 -0.016 0.000 1.049 158 K CA 1.212 57.446 56.287 -0.087 0.000 0.933 158 K CB -0.313 32.113 32.500 -0.122 0.000 0.714 158 K HN 0.067 nan 8.250 nan 0.000 0.438 159 L N -0.159 121.114 121.223 0.083 0.000 2.044 159 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 159 L C 2.308 179.208 176.870 0.049 0.000 1.075 159 L CA 0.767 55.671 54.840 0.106 0.000 0.747 159 L CB -0.410 41.738 42.059 0.149 0.000 0.903 159 L HN -0.030 nan 8.230 nan 0.000 0.435 160 V N 0.252 120.186 119.914 0.033 0.000 2.427 160 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 160 V C 2.628 178.726 176.094 0.006 0.000 1.051 160 V CA 1.886 64.198 62.300 0.020 0.000 1.048 160 V CB -1.243 30.590 31.823 0.018 0.000 0.666 160 V HN 0.571 nan 8.190 nan 0.000 0.456 161 G N -0.177 108.617 108.800 -0.010 0.000 2.440 161 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 161 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 161 G C 1.756 176.634 174.900 -0.037 0.000 1.154 161 G CA 1.121 46.203 45.100 -0.029 0.000 0.767 161 G HN 0.609 nan 8.290 nan 0.000 0.552 162 A N 1.060 123.857 122.820 -0.039 0.000 1.898 162 A HA 0.329 4.647 4.320 -0.002 0.000 0.216 162 A C 2.822 180.403 177.584 -0.006 0.000 1.181 162 A CA 2.129 54.146 52.037 -0.033 0.000 0.620 162 A CB -0.756 18.232 19.000 -0.020 0.000 0.819 162 A HN 0.774 nan 8.150 nan 0.000 0.442 163 A N 0.036 122.861 122.820 0.008 0.000 1.877 163 A HA 0.127 4.445 4.320 -0.002 0.000 0.216 163 A C 2.526 180.115 177.584 0.009 0.000 1.186 163 A CA 2.225 54.271 52.037 0.015 0.000 0.620 163 A CB -1.094 17.919 19.000 0.021 0.000 0.822 163 A HN 1.061 nan 8.150 nan 0.000 0.443 164 A N -0.328 122.495 122.820 0.004 0.000 1.902 164 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 164 A C 1.979 179.562 177.584 -0.002 0.000 1.181 164 A CA 2.222 54.260 52.037 0.002 0.000 0.623 164 A CB -0.518 18.482 19.000 -0.000 0.000 0.818 164 A HN 0.540 nan 8.150 nan 0.000 0.443 165 E N 0.143 120.338 120.200 -0.008 0.000 2.153 165 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 165 E C 2.047 178.646 176.600 -0.002 0.000 0.988 165 E CA 1.453 57.848 56.400 -0.009 0.000 0.811 165 E CB -0.295 29.391 29.700 -0.023 0.000 0.746 165 E HN 0.585 nan 8.360 nan 0.000 0.466 166 R N -1.155 119.346 120.500 0.002 0.000 2.189 166 R HA -0.034 4.305 4.340 -0.002 0.000 0.218 166 R C 0.891 177.196 176.300 0.009 0.000 1.074 166 R CA 1.156 57.260 56.100 0.008 0.000 0.991 166 R CB -0.029 30.278 30.300 0.012 0.000 0.883 166 R HN 0.321 nan 8.270 nan 0.000 0.457 167 G N 0.457 109.261 108.800 0.007 0.000 2.175 167 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.182 167 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.182 167 G C -0.821 174.085 174.900 0.010 0.000 1.003 167 G CA -0.057 45.047 45.100 0.007 0.000 0.666 167 G HN 0.369 nan 8.290 nan 0.000 0.506 168 D N 1.666 122.074 120.400 0.012 0.000 2.423 168 D HA 0.443 5.081 4.640 -0.002 0.000 0.238 168 D C 1.382 177.692 176.300 0.016 0.000 1.142 168 D CA 0.873 54.882 54.000 0.016 0.000 0.884 168 D CB 1.137 41.948 40.800 0.018 0.000 1.199 168 D HN 0.604 nan 8.370 nan 0.000 0.438 169 S N 1.245 116.958 115.700 0.022 0.000 2.589 169 S HA -0.009 4.459 4.470 -0.002 0.000 0.265 169 S C 1.228 175.848 174.600 0.033 0.000 1.342 169 S CA -0.779 57.437 58.200 0.026 0.000 1.005 169 S CB 0.650 63.873 63.200 0.039 0.000 0.909 169 S HN 0.437 nan 8.310 nan 0.000 0.555 170 L N 0.849 122.091 121.223 0.032 0.000 2.012 170 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 170 L C 1.850 178.775 176.870 0.092 0.000 1.073 170 L CA 2.179 57.046 54.840 0.045 0.000 0.748 170 L CB -1.129 40.932 42.059 0.003 0.000 0.891 170 L HN 0.765 nan 8.230 nan 0.000 0.431 171 D N -0.084 120.392 120.400 0.127 0.000 2.123 171 D HA -0.181 4.458 4.640 -0.002 0.000 0.196 171 D C 2.195 178.532 176.300 0.061 0.000 0.992 171 D CA 1.632 55.706 54.000 0.125 0.000 0.833 171 D CB -0.287 40.588 40.800 0.125 0.000 0.954 171 D HN 0.534 nan 8.370 nan 0.000 0.455 172 A N 0.334 123.182 122.820 0.048 0.000 1.902 172 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 172 A C 2.556 180.154 177.584 0.025 0.000 1.181 172 A CA 1.271 53.325 52.037 0.028 0.000 0.623 172 A CB -0.895 18.120 19.000 0.026 0.000 0.818 172 A HN 0.346 nan 8.150 nan 0.000 0.443 173 C N -1.111 118.208 119.300 0.031 0.000 2.446 173 C HA 0.088 4.546 4.460 -0.002 0.000 0.277 173 C C 3.320 178.327 174.990 0.027 0.000 1.275 173 C CA 0.749 59.783 59.018 0.028 0.000 1.727 173 C CB -1.286 26.471 27.740 0.029 0.000 2.010 173 C HN 0.704 nan 8.230 nan 0.000 0.486 174 A N 0.458 123.300 122.820 0.038 0.000 1.873 174 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 174 A C 2.123 179.699 177.584 -0.014 0.000 1.186 174 A CA 1.479 53.534 52.037 0.030 0.000 0.616 174 A CB -0.460 18.579 19.000 0.066 0.000 0.823 174 A HN 0.569 nan 8.150 nan 0.000 0.442 175 E N -0.427 119.760 120.200 -0.022 0.000 2.110 175 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 175 E C 1.995 178.578 176.600 -0.029 0.000 0.988 175 E CA 1.229 57.601 56.400 -0.048 0.000 0.804 175 E CB -0.486 29.190 29.700 -0.041 0.000 0.745 175 E HN 0.527 nan 8.360 nan 0.000 0.458 176 L N 0.826 122.045 121.223 -0.008 0.000 2.017 176 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 176 L C 2.218 179.087 176.870 -0.001 0.000 1.073 176 L CA 2.447 57.287 54.840 0.001 0.000 0.745 176 L CB -1.085 40.982 42.059 0.014 0.000 0.894 176 L HN 0.110 nan 8.230 nan 0.000 0.432 177 G N -0.753 108.048 108.800 0.001 0.000 2.440 177 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 177 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 177 G C 1.767 176.660 174.900 -0.012 0.000 1.154 177 G CA 0.963 46.063 45.100 0.001 0.000 0.767 177 G HN 0.435 nan 8.290 nan 0.000 0.552 178 R N -0.003 120.481 120.500 -0.026 0.000 2.090 178 R HA 0.080 4.418 4.340 -0.002 0.000 0.228 178 R C 2.529 178.806 176.300 -0.038 0.000 1.110 178 R CA 1.166 57.242 56.100 -0.040 0.000 0.973 178 R CB -0.225 30.028 30.300 -0.079 0.000 0.869 178 R HN 0.314 nan 8.270 nan 0.000 0.440 179 K N 1.242 121.622 120.400 -0.034 0.000 2.026 179 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 179 K C 2.025 178.612 176.600 -0.023 0.000 1.048 179 K CA 1.256 57.528 56.287 -0.026 0.000 0.929 179 K CB -0.071 32.418 32.500 -0.018 0.000 0.713 179 K HN 0.098 nan 8.250 nan 0.000 0.439 180 L N 1.013 122.225 121.223 -0.018 0.000 2.046 180 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 180 L C 2.376 179.218 176.870 -0.047 0.000 1.077 180 L CA 1.524 56.351 54.840 -0.022 0.000 0.747 180 L CB -0.691 41.364 42.059 -0.006 0.000 0.896 180 L HN 0.356 nan 8.230 nan 0.000 0.432 181 N N 0.421 119.095 118.700 -0.043 0.000 2.205 181 N HA -0.216 4.522 4.740 -0.002 0.000 0.186 181 N C 1.494 176.954 175.510 -0.084 0.000 1.015 181 N CA 1.297 54.312 53.050 -0.058 0.000 0.862 181 N CB -0.077 38.389 38.487 -0.034 0.000 0.986 181 N HN 0.213 nan 8.380 nan 0.000 0.429 182 N N -0.019 118.644 118.700 -0.062 0.000 2.521 182 N HA -0.010 4.729 4.740 -0.002 0.000 0.188 182 N C 0.286 175.744 175.510 -0.085 0.000 1.146 182 N CA 0.546 53.563 53.050 -0.055 0.000 0.893 182 N CB 0.253 38.728 38.487 -0.020 0.000 0.975 182 N HN 0.571 nan 8.380 nan 0.000 0.451 183 Q N -1.035 118.691 119.800 -0.124 0.000 2.127 183 Q HA 0.269 4.607 4.340 -0.002 0.000 0.222 183 Q C 0.245 176.134 176.000 -0.185 0.000 0.794 183 Q CA -0.254 55.506 55.803 -0.073 0.000 1.010 183 Q CB 1.612 30.347 28.738 -0.006 0.000 1.170 183 Q HN 0.066 nan 8.270 nan 0.000 0.479 184 G N 0.227 108.786 108.800 -0.401 0.000 2.452 184 G HA2 0.563 4.521 3.960 -0.002 0.000 0.324 184 G HA3 0.563 4.521 3.960 -0.002 0.000 0.324 184 G C -1.139 173.410 174.900 -0.585 0.000 1.214 184 G CA -0.209 44.693 45.100 -0.329 0.000 0.947 184 G HN 0.137 nan 8.290 nan 0.000 0.478 185 H N 0.585 119.629 119.070 -0.044 0.000 2.877 185 H HA 0.536 5.091 4.556 -0.001 0.000 0.347 185 H C -0.968 174.325 175.328 -0.059 0.000 1.042 185 H CA -0.551 55.459 56.048 -0.063 0.000 1.276 185 H CB 2.283 32.000 29.762 -0.076 0.000 1.681 185 H HN 0.429 nan 8.280 nan 0.000 0.521 186 S N 2.514 118.223 115.700 0.015 0.000 2.548 186 S HA 0.644 5.112 4.470 -0.002 0.000 0.286 186 S C -0.529 174.035 174.600 -0.061 0.000 1.098 186 S CA -0.661 57.531 58.200 -0.014 0.000 0.930 186 S CB 2.323 65.505 63.200 -0.030 0.000 1.070 186 S HN 0.583 nan 8.310 nan 0.000 0.480 187 I N 0.870 121.395 120.570 -0.075 0.000 2.827 187 I HA 0.751 4.919 4.170 -0.002 0.000 0.298 187 I C -0.651 175.355 176.117 -0.185 0.000 1.235 187 I CA -0.250 60.951 61.300 -0.166 0.000 1.021 187 I CB 1.976 39.845 38.000 -0.217 0.000 1.259 187 I HN 0.791 nan 8.210 nan 0.000 0.427 188 G N 5.687 114.326 108.800 -0.267 0.000 2.563 188 G HA2 0.722 4.681 3.960 -0.002 0.000 0.302 188 G HA3 0.722 4.681 3.960 -0.002 0.000 0.302 188 G C -1.661 173.016 174.900 -0.373 0.000 1.301 188 G CA -0.605 44.329 45.100 -0.276 0.000 0.965 188 G HN 0.733 nan 8.290 nan 0.000 0.480 189 I N -1.400 118.924 120.570 -0.410 0.000 2.828 189 I HA 0.930 5.099 4.170 -0.002 0.000 0.302 189 I C -0.215 175.789 176.117 -0.188 0.000 1.101 189 I CA -1.501 59.621 61.300 -0.297 0.000 1.031 189 I CB 2.406 40.250 38.000 -0.260 0.000 1.231 189 I HN 0.753 nan 8.210 nan 0.000 0.427 190 A N 5.463 128.263 122.820 -0.033 0.000 2.371 190 A HA 0.763 5.082 4.320 -0.002 0.000 0.311 190 A C 0.032 177.644 177.584 0.047 0.000 1.068 190 A CA -0.662 51.397 52.037 0.036 0.000 0.744 190 A CB 1.169 20.273 19.000 0.173 0.000 1.239 190 A HN 0.925 nan 8.150 nan 0.000 0.435 191 L N 1.686 122.897 121.223 -0.020 0.000 2.607 191 L HA 0.376 4.714 4.340 -0.002 0.000 0.228 191 L C 1.001 177.844 176.870 -0.046 0.000 1.123 191 L CA 0.581 55.384 54.840 -0.062 0.000 0.890 191 L CB 0.171 42.109 42.059 -0.201 0.000 1.103 191 L HN 0.818 nan 8.230 nan 0.000 0.468 192 G N -0.153 108.614 108.800 -0.054 0.000 2.733 192 G HA2 0.582 4.540 3.960 -0.002 0.000 0.297 192 G HA3 0.582 4.540 3.960 -0.002 0.000 0.297 192 G C -1.170 173.582 174.900 -0.245 0.000 1.452 192 G CA -0.151 44.868 45.100 -0.134 0.000 0.940 192 G HN -0.005 nan 8.290 nan 0.000 0.547 193 A N 0.097 122.598 122.820 -0.530 0.000 2.366 193 A HA 0.622 4.940 4.320 -0.002 0.000 0.249 193 A C 1.371 178.786 177.584 -0.282 0.000 1.084 193 A CA 0.297 51.904 52.037 -0.716 0.000 0.794 193 A CB -0.274 17.983 19.000 -1.239 0.000 1.034 193 A HN 2.172 nan 8.150 nan 0.000 0.491 204 F N 0.238 120.216 119.950 0.047 0.000 2.789 204 F HA 0.901 5.426 4.527 -0.002 0.000 0.319 204 F C -0.774 175.042 175.800 0.027 0.000 1.168 204 F CA -0.430 57.590 58.000 0.034 0.000 0.934 204 F CB 1.156 40.173 39.000 0.029 0.000 1.375 204 F HN 0.028 nan 8.300 nan 0.000 0.480 205 T N 1.635 116.362 114.554 0.288 0.000 2.863 205 T HA 0.783 5.132 4.350 -0.002 0.000 0.285 205 T C -1.509 173.310 174.700 0.197 0.000 1.009 205 T CA -0.520 61.664 62.100 0.140 0.000 0.989 205 T CB 1.014 69.938 68.868 0.093 0.000 1.004 205 T HN 0.708 nan 8.240 nan 0.000 0.455 206 L N 3.128 124.419 121.223 0.113 0.000 2.422 206 L HA 0.784 5.123 4.340 -0.002 0.000 0.264 206 L C 0.390 177.300 176.870 0.067 0.000 0.984 206 L CA -1.376 53.533 54.840 0.115 0.000 0.819 206 L CB 1.999 44.135 42.059 0.128 0.000 1.330 206 L HN 0.804 nan 8.230 nan 0.000 0.410 207 A N 0.751 123.611 122.820 0.068 0.000 2.280 207 A HA 0.332 4.651 4.320 -0.002 0.000 0.268 207 A C -0.586 177.029 177.584 0.052 0.000 1.111 207 A CA -0.490 51.578 52.037 0.053 0.000 0.814 207 A CB 0.118 19.149 19.000 0.052 0.000 1.093 207 A HN 0.702 nan 8.150 nan 0.000 0.498 208 D N 1.580 122.007 120.400 0.046 0.000 2.458 208 D HA 0.100 4.739 4.640 -0.002 0.000 0.243 208 D C 0.084 176.429 176.300 0.075 0.000 1.146 208 D CA 0.739 54.768 54.000 0.049 0.000 0.877 208 D CB 0.111 40.937 40.800 0.043 0.000 1.176 208 D HN 0.493 nan 8.370 nan 0.000 0.461 209 N N 0.698 119.454 118.700 0.092 0.000 2.741 209 N HA -0.249 4.489 4.740 -0.002 0.000 0.250 209 N C -0.095 175.529 175.510 0.191 0.000 1.115 209 N CA 0.862 54.017 53.050 0.175 0.000 0.724 209 N CB -1.083 37.511 38.487 0.179 0.000 1.090 209 N HN 0.698 nan 8.380 nan 0.000 0.558 210 E N 0.597 120.878 120.200 0.136 0.000 2.195 210 E HA 0.573 4.922 4.350 -0.002 0.000 0.271 210 E C 0.026 176.710 176.600 0.140 0.000 0.923 210 E CA -0.758 55.724 56.400 0.136 0.000 0.790 210 E CB 1.109 30.869 29.700 0.099 0.000 1.155 210 E HN 0.291 nan 8.360 nan 0.000 0.402 211 M N 1.393 121.095 119.600 0.170 0.000 2.591 211 M HA 0.542 5.020 4.480 -0.002 0.000 0.306 211 M C -0.823 175.578 176.300 0.169 0.000 1.190 211 M CA -1.046 54.354 55.300 0.168 0.000 0.889 211 M CB 1.985 34.719 32.600 0.224 0.000 1.728 211 M HN 0.281 nan 8.290 nan 0.000 0.458 212 E N 1.866 122.165 120.200 0.164 0.000 2.052 212 E HA 0.305 4.654 4.350 -0.002 0.000 0.283 212 E C -2.011 174.648 176.600 0.098 0.000 1.071 212 E CA -0.251 56.211 56.400 0.102 0.000 0.851 212 E CB 0.444 30.172 29.700 0.047 0.000 1.066 212 E HN 0.542 nan 8.360 nan 0.000 0.396 213 F N 4.385 124.315 119.950 -0.033 0.000 2.421 213 F HA 0.462 4.988 4.527 -0.002 0.000 0.358 213 F C 1.170 176.930 175.800 -0.067 0.000 1.115 213 F CA 0.507 58.483 58.000 -0.041 0.000 1.160 213 F CB 0.837 39.825 39.000 -0.020 0.000 1.123 213 F HN 0.628 nan 8.300 nan 0.000 0.508 214 G N 4.236 112.662 108.800 -0.624 0.000 2.165 214 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.226 214 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.226 214 G C -0.325 174.421 174.900 -0.255 0.000 1.035 214 G CA -0.071 44.751 45.100 -0.464 0.000 0.744 214 G HN 0.877 nan 8.290 nan 0.000 0.501 215 V N 0.287 120.071 119.914 -0.216 0.000 2.963 215 V HA 0.644 4.762 4.120 -0.002 0.000 0.306 215 V C 1.311 177.327 176.094 -0.130 0.000 1.077 215 V CA 0.950 63.162 62.300 -0.147 0.000 1.124 215 V CB 1.315 33.101 31.823 -0.063 0.000 0.987 215 V HN 1.099 nan 8.190 nan 0.000 0.487 216 G N 3.967 112.703 108.800 -0.106 0.000 2.488 216 G HA2 0.446 4.405 3.960 -0.002 0.000 0.318 216 G HA3 0.446 4.405 3.960 -0.002 0.000 0.318 216 G C 0.534 175.340 174.900 -0.156 0.000 1.188 216 G CA -0.232 44.807 45.100 -0.102 0.000 0.944 216 G HN 1.140 nan 8.290 nan 0.000 0.495 217 I N -2.480 117.921 120.570 -0.282 0.000 3.564 217 I HA 0.226 4.395 4.170 -0.002 0.000 0.294 217 I C 0.827 176.524 176.117 -0.699 0.000 1.289 217 I CA 0.270 61.343 61.300 -0.378 0.000 1.325 217 I CB -0.240 37.569 38.000 -0.319 0.000 1.039 217 I HN 0.473 nan 8.210 nan 0.000 0.474 218 H N 1.086 119.837 119.070 -0.531 0.000 2.592 218 H HA 0.437 4.992 4.556 -0.002 0.000 0.279 218 H C 1.442 176.446 175.328 -0.540 0.000 1.089 218 H CA 0.244 55.599 56.048 -1.155 0.000 1.150 218 H CB 0.906 30.179 29.762 -0.815 0.000 1.575 218 H HN 0.479 nan 8.280 nan 0.000 0.547 219 G N 1.136 109.874 108.800 -0.104 0.000 2.157 219 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.248 219 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.248 219 G C -0.141 174.813 174.900 0.091 0.000 0.979 219 G CA -0.223 44.983 45.100 0.177 0.000 0.650 219 G HN 0.391 nan 8.290 nan 0.000 0.529 220 E N 1.408 121.610 120.200 0.002 0.000 2.442 220 E HA 0.405 4.754 4.350 -0.002 0.000 0.262 220 E C -1.842 174.640 176.600 -0.196 0.000 1.004 220 E CA -0.817 55.532 56.400 -0.086 0.000 0.928 220 E CB 0.419 30.079 29.700 -0.066 0.000 0.937 220 E HN 0.292 nan 8.360 nan 0.000 0.446 221 P HA 0.055 nan 4.420 nan 0.000 0.271 221 P C 0.099 177.266 177.300 -0.220 0.000 1.233 221 P CA 0.008 62.915 63.100 -0.321 0.000 0.789 221 P CB 0.696 32.246 31.700 -0.249 0.000 0.951 222 G N 0.186 108.864 108.800 -0.204 0.000 2.641 222 G HA2 0.248 4.207 3.960 -0.002 0.000 0.239 222 G HA3 0.248 4.207 3.960 -0.002 0.000 0.239 222 G C 0.995 175.851 174.900 -0.073 0.000 1.402 222 G CA -0.685 44.334 45.100 -0.135 0.000 1.046 222 G HN 0.387 nan 8.290 nan 0.000 0.565 223 I N 0.366 120.932 120.570 -0.007 0.000 2.226 223 I HA 0.047 4.216 4.170 -0.002 0.000 0.245 223 I C 0.676 176.821 176.117 0.046 0.000 1.100 223 I CA 1.652 62.982 61.300 0.050 0.000 1.374 223 I CB -0.245 37.860 38.000 0.176 0.000 1.057 223 I HN 0.657 nan 8.210 nan 0.000 0.413 224 D N -1.659 118.786 120.400 0.074 0.000 2.809 224 D HA 0.260 4.898 4.640 -0.002 0.000 0.336 224 D C -0.588 175.743 176.300 0.052 0.000 1.367 224 D CA -0.863 53.159 54.000 0.037 0.000 0.815 224 D CB 0.616 41.431 40.800 0.026 0.000 1.381 224 D HN -0.149 nan 8.370 nan 0.000 0.471 225 R N -0.339 120.181 120.500 0.033 0.000 2.407 225 R HA 0.827 5.165 4.340 -0.002 0.000 0.303 225 R C -0.031 176.297 176.300 0.047 0.000 0.981 225 R CA -0.840 55.293 56.100 0.055 0.000 0.905 225 R CB 1.812 32.140 30.300 0.047 0.000 1.099 225 R HN 0.605 nan 8.270 nan 0.000 0.459 226 R N 1.205 121.743 120.500 0.063 0.000 2.781 226 R HA 0.531 4.870 4.340 -0.002 0.000 0.269 226 R C -3.114 173.225 176.300 0.065 0.000 1.025 226 R CA -2.356 53.760 56.100 0.027 0.000 0.914 226 R CB 0.931 31.203 30.300 -0.047 0.000 1.236 226 R HN 0.258 nan 8.270 nan 0.000 0.465 227 P HA 0.036 nan 4.420 nan 0.000 0.271 227 P C -1.270 176.106 177.300 0.128 0.000 1.216 227 P CA -0.065 63.083 63.100 0.080 0.000 0.771 227 P CB 0.210 31.928 31.700 0.031 0.000 0.864 228 F N 3.222 123.196 119.950 0.040 0.000 2.390 228 F HA 0.208 4.734 4.527 -0.001 0.000 0.361 228 F C 1.019 176.846 175.800 0.046 0.000 1.124 228 F CA 0.471 58.505 58.000 0.057 0.000 1.149 228 F CB 0.502 39.549 39.000 0.078 0.000 1.160 228 F HN 0.204 nan 8.300 nan 0.000 0.501 229 S N 2.398 117.858 115.700 -0.400 0.000 2.412 229 S HA 0.107 4.575 4.470 -0.002 0.000 0.223 229 S C 0.183 174.501 174.600 -0.470 0.000 1.048 229 S CA 0.602 58.620 58.200 -0.303 0.000 0.954 229 S CB -0.057 63.029 63.200 -0.189 0.000 0.840 229 S HN 0.722 nan 8.310 nan 0.000 0.503 230 S N -0.596 114.649 115.700 -0.760 0.000 2.611 230 S HA 0.478 4.946 4.470 -0.002 0.000 0.268 230 S C 0.064 174.313 174.600 -0.586 0.000 1.156 230 S CA -0.743 57.108 58.200 -0.583 0.000 0.817 230 S CB 0.804 63.870 63.200 -0.222 0.000 1.122 230 S HN 0.010 nan 8.310 nan 0.000 0.466 231 L N 1.399 122.542 121.223 -0.133 0.000 2.017 231 L HA 0.071 4.410 4.340 -0.002 0.000 0.208 231 L C 1.872 178.782 176.870 0.067 0.000 1.073 231 L CA 2.265 57.182 54.840 0.128 0.000 0.745 231 L CB -1.138 41.032 42.059 0.185 0.000 0.894 231 L HN 0.855 nan 8.230 nan 0.000 0.432 232 D N -0.713 119.689 120.400 0.003 0.000 2.116 232 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 232 D C 2.208 178.506 176.300 -0.004 0.000 0.998 232 D CA 1.539 55.537 54.000 -0.003 0.000 0.836 232 D CB -0.155 40.629 40.800 -0.027 0.000 0.951 232 D HN 0.506 nan 8.370 nan 0.000 0.449 233 Q N -0.350 119.418 119.800 -0.055 0.000 2.167 233 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 233 Q C 2.136 178.133 176.000 -0.005 0.000 0.970 233 Q CA 1.239 57.010 55.803 -0.054 0.000 0.855 233 Q CB -0.023 28.649 28.738 -0.109 0.000 0.911 233 Q HN 0.221 nan 8.270 nan 0.000 0.438 234 T N 0.357 114.921 114.554 0.018 0.000 2.737 234 T HA -0.111 4.237 4.350 -0.002 0.000 0.265 234 T C 2.011 176.873 174.700 0.271 0.000 1.038 234 T CA 1.228 63.434 62.100 0.176 0.000 1.144 234 T CB -0.205 68.863 68.868 0.334 0.000 0.866 234 T HN 0.047 nan 8.240 nan 0.000 0.434 235 V N 2.193 122.267 119.914 0.267 0.000 2.332 235 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 235 V C 2.384 178.608 176.094 0.216 0.000 1.055 235 V CA 1.748 64.210 62.300 0.269 0.000 1.038 235 V CB -0.644 31.288 31.823 0.182 0.000 0.651 235 V HN 0.427 nan 8.190 nan 0.000 0.450 236 D N 0.427 120.908 120.400 0.134 0.000 2.106 236 D HA -0.227 4.411 4.640 -0.002 0.000 0.191 236 D C 2.209 178.623 176.300 0.191 0.000 0.997 236 D CA 1.977 56.052 54.000 0.125 0.000 0.834 236 D CB -0.327 40.502 40.800 0.049 0.000 0.956 236 D HN 0.807 nan 8.370 nan 0.000 0.448 237 E N 0.186 120.479 120.200 0.155 0.000 2.152 237 E HA -0.118 4.230 4.350 -0.002 0.000 0.192 237 E C 2.162 178.960 176.600 0.330 0.000 0.983 237 E CA 0.574 57.061 56.400 0.146 0.000 0.818 237 E CB -0.364 29.307 29.700 -0.049 0.000 0.758 237 E HN 0.247 nan 8.360 nan 0.000 0.467 238 M N 0.346 120.185 119.600 0.398 0.000 2.086 238 M HA -0.088 4.390 4.480 -0.002 0.000 0.261 238 M C 2.233 178.668 176.300 0.226 0.000 1.067 238 M CA 1.707 57.194 55.300 0.312 0.000 1.116 238 M CB -0.422 32.319 32.600 0.236 0.000 1.348 238 M HN 0.129 nan 8.290 nan 0.000 0.407 239 F N 1.689 121.702 119.950 0.105 0.000 2.102 239 F HA -0.263 4.262 4.527 -0.004 0.000 0.298 239 F C 1.930 177.752 175.800 0.037 0.000 1.105 239 F CA 1.856 59.888 58.000 0.054 0.000 1.239 239 F CB -0.313 38.710 39.000 0.037 0.000 0.991 239 F HN 0.141 nan 8.300 nan 0.000 0.474 240 D N -0.455 120.046 120.400 0.169 0.000 2.149 240 D HA -0.157 4.481 4.640 -0.002 0.000 0.198 240 D C 2.279 178.560 176.300 -0.032 0.000 0.990 240 D CA 1.944 55.969 54.000 0.043 0.000 0.839 240 D CB -0.761 40.097 40.800 0.097 0.000 0.948 240 D HN 0.307 nan 8.370 nan 0.000 0.460 241 T N 1.223 115.807 114.554 0.049 0.000 2.821 241 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 241 T C 2.236 176.896 174.700 -0.067 0.000 1.046 241 T CA 0.394 62.520 62.100 0.043 0.000 1.139 241 T CB -0.200 68.779 68.868 0.184 0.000 0.871 241 T HN 0.141 nan 8.240 nan 0.000 0.454 242 L N 0.419 121.562 121.223 -0.134 0.000 2.042 242 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 242 L C 2.432 179.126 176.870 -0.294 0.000 1.076 242 L CA 1.277 55.991 54.840 -0.210 0.000 0.749 242 L CB -0.655 41.247 42.059 -0.262 0.000 0.893 242 L HN 0.279 nan 8.230 nan 0.000 0.432 243 L N -1.415 119.599 121.223 -0.348 0.000 2.068 243 L HA -0.120 4.218 4.340 -0.002 0.000 0.204 243 L C 2.520 179.288 176.870 -0.170 0.000 1.076 243 L CA 0.575 55.232 54.840 -0.305 0.000 0.753 243 L CB -0.543 41.321 42.059 -0.325 0.000 0.910 243 L HN 0.015 nan 8.230 nan 0.000 0.439 244 V N 0.206 120.049 119.914 -0.117 0.000 2.343 244 V HA -0.223 3.895 4.120 -0.002 0.000 0.247 244 V C 1.477 177.541 176.094 -0.049 0.000 1.051 244 V CA 1.696 63.960 62.300 -0.061 0.000 1.036 244 V CB -0.595 31.210 31.823 -0.031 0.000 0.654 244 V HN 0.465 nan 8.190 nan 0.000 0.451 245 N N 0.409 119.074 118.700 -0.059 0.000 2.314 245 N HA 0.096 4.834 4.740 -0.002 0.000 0.200 245 N C 1.543 177.028 175.510 -0.040 0.000 1.135 245 N CA 0.731 53.750 53.050 -0.052 0.000 0.835 245 N CB 0.331 38.778 38.487 -0.068 0.000 0.989 245 N HN 0.429 nan 8.380 nan 0.000 0.478 246 G N -0.494 108.272 108.800 -0.057 0.000 2.408 246 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 246 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 246 G C 0.713 175.667 174.900 0.089 0.000 1.150 246 G CA 0.196 45.273 45.100 -0.038 0.000 0.776 246 G HN 0.336 nan 8.290 nan 0.000 0.542 247 S N -0.187 115.552 115.700 0.065 0.000 2.510 247 S HA 0.442 4.911 4.470 -0.002 0.000 0.279 247 S C -1.289 173.428 174.600 0.195 0.000 1.284 247 S CA -0.498 57.772 58.200 0.118 0.000 1.059 247 S CB 0.288 63.538 63.200 0.084 0.000 0.901 247 S HN 0.279 nan 8.310 nan 0.000 0.491 248 Y N 4.925 125.241 120.300 0.026 0.000 2.399 248 Y HA 0.393 4.941 4.550 -0.003 0.000 0.327 248 Y C -0.951 174.952 175.900 0.005 0.000 1.111 248 Y CA -1.152 56.924 58.100 -0.040 0.000 1.047 248 Y CB 0.981 39.413 38.460 -0.047 0.000 1.259 248 Y HN 0.927 nan 8.280 nan 0.000 0.434 249 H N 4.854 123.725 119.070 -0.333 0.000 2.529 249 H HA 0.947 5.501 4.556 -0.003 0.000 0.348 249 H C -0.759 174.216 175.328 -0.589 0.000 1.079 249 H CA -0.843 54.986 56.048 -0.365 0.000 1.198 249 H CB 1.655 31.322 29.762 -0.158 0.000 1.521 249 H HN 0.679 nan 8.280 nan 0.000 0.514 250 R N 1.546 121.813 120.500 -0.388 0.000 2.728 250 R HA 0.347 4.686 4.340 -0.002 0.000 0.274 250 R C -1.819 174.392 176.300 -0.149 0.000 1.032 250 R CA -0.673 55.220 56.100 -0.344 0.000 0.866 250 R CB 0.050 29.986 30.300 -0.607 0.000 1.263 250 R HN 0.651 nan 8.270 nan 0.000 0.475 251 T N 2.209 116.713 114.554 -0.082 0.000 2.767 251 T HA 0.586 4.935 4.350 -0.002 0.000 0.288 251 T C -0.028 174.667 174.700 -0.008 0.000 0.963 251 T CA -0.495 61.590 62.100 -0.025 0.000 1.019 251 T CB 0.531 69.394 68.868 -0.008 0.000 0.923 251 T HN 0.292 nan 8.240 nan 0.000 0.468 252 L N 2.774 124.016 121.223 0.032 0.000 2.354 252 L HA 0.639 4.977 4.340 -0.002 0.000 0.269 252 L C 0.159 177.113 176.870 0.140 0.000 1.005 252 L CA -1.113 53.767 54.840 0.067 0.000 0.819 252 L CB 2.238 44.339 42.059 0.069 0.000 1.311 252 L HN 0.413 nan 8.230 nan 0.000 0.423 253 R N 2.062 122.642 120.500 0.134 0.000 2.346 253 R HA 0.615 4.954 4.340 -0.002 0.000 0.311 253 R C -1.304 175.225 176.300 0.382 0.000 0.983 253 R CA -0.378 55.831 56.100 0.182 0.000 0.880 253 R CB 1.087 31.389 30.300 0.002 0.000 1.100 253 R HN 0.482 nan 8.270 nan 0.000 0.453 254 F N 1.418 121.568 119.950 0.334 0.000 2.603 254 F HA 0.506 5.032 4.527 -0.002 0.000 0.317 254 F C -1.223 174.868 175.800 0.484 0.000 1.066 254 F CA -1.441 56.804 58.000 0.409 0.000 0.941 254 F CB 0.993 40.120 39.000 0.211 0.000 1.291 254 F HN 0.455 nan 8.300 nan 0.000 0.472 255 W N 4.612 126.031 121.300 0.199 0.000 2.345 255 W HA 0.193 4.852 4.660 -0.002 0.000 0.308 255 W C -0.914 175.495 176.519 -0.184 0.000 1.273 255 W CA -0.045 57.105 57.345 -0.325 0.000 1.243 255 W CB 1.086 30.303 29.460 -0.405 0.000 1.260 255 W HN 0.648 nan 8.180 nan 0.000 0.509 256 D N 6.634 126.391 120.400 -1.072 0.000 2.411 256 D HA -0.041 4.598 4.640 -0.002 0.000 0.225 256 D C 0.737 176.477 176.300 -0.933 0.000 1.156 256 D CA -0.336 53.200 54.000 -0.773 0.000 0.874 256 D CB 0.362 40.735 40.800 -0.712 0.000 1.034 256 D HN 0.477 nan 8.370 nan 0.000 0.502 257 Y N 2.218 122.318 120.300 -0.333 0.000 2.516 257 Y HA 0.049 4.597 4.550 -0.002 0.000 0.291 257 Y C 1.878 177.792 175.900 0.023 0.000 1.131 257 Y CA 0.513 58.598 58.100 -0.025 0.000 1.281 257 Y CB -0.306 38.360 38.460 0.344 0.000 1.013 257 Y HN 0.293 nan 8.280 nan 0.000 0.554 258 Q N 0.477 120.015 119.800 -0.437 0.000 2.083 258 Q HA -0.122 4.216 4.340 -0.002 0.000 0.198 258 Q C 2.151 178.057 176.000 -0.156 0.000 0.969 258 Q CA 1.710 57.385 55.803 -0.214 0.000 0.838 258 Q CB -0.005 28.556 28.738 -0.295 0.000 0.900 258 Q HN 0.649 nan 8.270 nan 0.000 0.436 259 Q N -1.213 118.413 119.800 -0.292 0.000 2.331 259 Q HA 0.076 4.414 4.340 -0.002 0.000 0.203 259 Q C 0.490 176.283 176.000 -0.345 0.000 0.944 259 Q CA 0.545 56.179 55.803 -0.283 0.000 0.892 259 Q CB 0.633 29.172 28.738 -0.332 0.000 0.983 259 Q HN 0.495 nan 8.270 nan 0.000 0.482 260 G N 2.083 110.546 108.800 -0.561 0.000 2.256 260 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.272 260 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.272 260 G C -0.096 174.169 174.900 -1.058 0.000 1.076 260 G CA 0.438 45.050 45.100 -0.814 0.000 0.882 260 G HN 0.419 nan 8.290 nan 0.000 0.497 261 S N -1.974 112.767 115.700 -1.598 0.000 2.588 261 S HA 0.682 5.151 4.470 -0.002 0.000 0.269 261 S C -0.513 173.283 174.600 -1.341 0.000 1.157 261 S CA -1.150 56.303 58.200 -1.245 0.000 0.824 261 S CB 1.107 63.983 63.200 -0.540 0.000 1.126 261 S HN 0.710 nan 8.310 nan 0.000 0.464 262 W N 1.055 122.065 121.300 -0.483 0.000 2.253 262 W HA 0.557 5.216 4.660 -0.002 0.000 0.322 262 W C 0.499 176.783 176.519 -0.392 0.000 1.342 262 W CA 0.301 57.474 57.345 -0.286 0.000 1.218 262 W CB 0.730 30.178 29.460 -0.021 0.000 1.205 262 W HN 0.729 nan 8.180 nan 0.000 0.551 263 Q N 2.995 122.627 119.800 -0.280 0.000 2.321 263 Q HA 0.225 4.563 4.340 -0.002 0.000 0.270 263 Q C -0.791 175.106 176.000 -0.171 0.000 1.032 263 Q CA -0.448 55.118 55.803 -0.396 0.000 0.784 263 Q CB 1.239 29.465 28.738 -0.853 0.000 1.264 263 Q HN 0.420 nan 8.270 nan 0.000 0.448 264 E N 2.488 122.677 120.200 -0.019 0.000 2.283 264 E HA 0.256 4.604 4.350 -0.002 0.000 0.278 264 E C -0.832 175.844 176.600 0.126 0.000 1.027 264 E CA -0.332 56.108 56.400 0.066 0.000 0.843 264 E CB 1.481 31.200 29.700 0.032 0.000 1.062 264 E HN 0.496 nan 8.360 nan 0.000 0.401 265 E N 2.577 122.878 120.200 0.169 0.000 2.241 265 E HA 0.101 4.449 4.350 -0.002 0.000 0.263 265 E C -1.161 175.481 176.600 0.069 0.000 0.882 265 E CA -0.442 56.047 56.400 0.148 0.000 0.769 265 E CB 1.298 31.126 29.700 0.213 0.000 1.185 265 E HN 0.350 nan 8.360 nan 0.000 0.415 266 Q N 3.265 123.086 119.800 0.034 0.000 2.296 266 Q HA 0.135 4.474 4.340 -0.002 0.000 0.262 266 Q C -0.662 175.334 176.000 -0.007 0.000 0.981 266 Q CA 0.155 55.960 55.803 0.004 0.000 0.905 266 Q CB 1.128 29.863 28.738 -0.005 0.000 1.186 266 Q HN 0.469 nan 8.270 nan 0.000 0.399 267 Q N 0.907 120.690 119.800 -0.027 0.000 2.421 267 Q HA 0.605 4.944 4.340 -0.002 0.000 0.280 267 Q C -1.193 174.781 176.000 -0.043 0.000 1.085 267 Q CA -0.931 54.854 55.803 -0.029 0.000 0.807 267 Q CB 1.857 30.581 28.738 -0.024 0.000 1.405 267 Q HN 0.286 nan 8.270 nan 0.000 0.419 268 T N 1.667 116.214 114.554 -0.013 0.000 2.807 268 T HA 0.404 4.752 4.350 -0.002 0.000 0.279 268 T C -0.789 173.934 174.700 0.037 0.000 0.993 268 T CA -0.779 61.331 62.100 0.015 0.000 0.970 268 T CB 1.144 70.030 68.868 0.031 0.000 0.950 268 T HN 0.354 nan 8.240 nan 0.000 0.441 269 K N 2.822 123.270 120.400 0.079 0.000 2.156 269 K HA 0.422 4.741 4.320 -0.002 0.000 0.271 269 K C -0.030 176.648 176.600 0.130 0.000 0.995 269 K CA -1.074 55.280 56.287 0.113 0.000 0.890 269 K CB 0.890 33.487 32.500 0.162 0.000 1.073 269 K HN 0.351 nan 8.250 nan 0.000 0.454 270 Q N 2.713 122.584 119.800 0.119 0.000 2.230 270 Q HA 0.304 4.643 4.340 -0.002 0.000 0.248 270 Q C -2.186 173.877 176.000 0.104 0.000 0.915 270 Q CA -2.233 53.624 55.803 0.090 0.000 0.900 270 Q CB 0.731 29.503 28.738 0.057 0.000 1.229 270 Q HN 0.449 nan 8.270 nan 0.000 0.439 271 P HA 0.086 nan 4.420 nan 0.000 0.272 271 P C -0.162 177.041 177.300 -0.163 0.000 1.230 271 P CA -0.248 62.770 63.100 -0.136 0.000 0.788 271 P CB 0.742 32.369 31.700 -0.122 0.000 0.949 272 L N 1.158 122.182 121.223 -0.332 0.000 2.483 272 L HA 0.090 4.428 4.340 -0.002 0.000 0.276 272 L C 1.231 178.028 176.870 -0.123 0.000 1.213 272 L CA 0.631 55.353 54.840 -0.197 0.000 0.843 272 L CB -0.347 41.563 42.059 -0.247 0.000 1.107 272 L HN 0.532 nan 8.230 nan 0.000 0.487 273 Q N 1.102 120.867 119.800 -0.057 0.000 2.511 273 Q HA 0.369 4.707 4.340 -0.002 0.000 0.289 273 Q C -0.916 175.080 176.000 -0.005 0.000 1.021 273 Q CA -0.916 54.868 55.803 -0.031 0.000 0.785 273 Q CB 1.545 30.269 28.738 -0.023 0.000 1.472 273 Q HN 0.434 nan 8.270 nan 0.000 0.411 274 S N -0.559 115.143 115.700 0.004 0.000 2.593 274 S HA 0.317 4.785 4.470 -0.002 0.000 0.300 274 S C 1.147 175.752 174.600 0.008 0.000 1.267 274 S CA 1.827 60.034 58.200 0.012 0.000 1.065 274 S CB -0.630 62.577 63.200 0.012 0.000 0.807 274 S HN 1.317 nan 8.310 nan 0.000 0.499 275 G N 4.224 113.030 108.800 0.010 0.000 2.234 275 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.235 275 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.235 275 G C -0.248 174.657 174.900 0.008 0.000 0.997 275 G CA 0.092 45.197 45.100 0.008 0.000 0.623 275 G HN 0.704 nan 8.290 nan 0.000 0.514 276 D N 1.300 121.706 120.400 0.010 0.000 2.414 276 D HA 0.490 5.128 4.640 -0.002 0.000 0.242 276 D C 0.999 177.306 176.300 0.011 0.000 1.129 276 D CA 0.299 54.306 54.000 0.010 0.000 0.885 276 D CB 0.514 41.320 40.800 0.010 0.000 1.198 276 D HN 0.487 nan 8.370 nan 0.000 0.437 277 R N 0.620 121.123 120.500 0.006 0.000 2.460 277 R HA 0.647 4.986 4.340 -0.002 0.000 0.303 277 R C -0.419 175.876 176.300 -0.008 0.000 0.968 277 R CA -0.983 55.116 56.100 -0.001 0.000 0.889 277 R CB 1.602 31.899 30.300 -0.005 0.000 1.123 277 R HN 0.267 nan 8.270 nan 0.000 0.455 278 V N -0.419 119.484 119.914 -0.018 0.000 3.078 278 V HA 0.623 4.741 4.120 -0.002 0.000 0.311 278 V C -0.338 175.703 176.094 -0.089 0.000 1.138 278 V CA -1.117 61.163 62.300 -0.032 0.000 1.007 278 V CB 1.988 33.815 31.823 0.006 0.000 1.045 278 V HN 0.630 nan 8.190 nan 0.000 0.432 279 I N 2.653 123.131 120.570 -0.154 0.000 2.353 279 I HA 0.725 4.894 4.170 -0.002 0.000 0.293 279 I C 0.547 176.566 176.117 -0.164 0.000 0.992 279 I CA -0.439 60.693 61.300 -0.281 0.000 1.268 279 I CB 1.657 39.327 38.000 -0.551 0.000 1.387 279 I HN 0.966 nan 8.210 nan 0.000 0.478 280 A N 7.142 129.902 122.820 -0.100 0.000 2.304 280 A HA 0.710 5.029 4.320 -0.002 0.000 0.323 280 A C -1.014 176.566 177.584 -0.007 0.000 1.195 280 A CA -0.461 51.587 52.037 0.019 0.000 0.826 280 A CB 1.139 20.242 19.000 0.173 0.000 1.184 280 A HN 0.583 nan 8.150 nan 0.000 0.496 281 L N 3.835 125.071 121.223 0.023 0.000 2.319 281 L HA 0.622 4.961 4.340 -0.002 0.000 0.281 281 L C -1.109 175.831 176.870 0.116 0.000 1.005 281 L CA -0.275 54.589 54.840 0.040 0.000 0.828 281 L CB 1.552 43.620 42.059 0.016 0.000 1.227 281 L HN 0.332 nan 8.230 nan 0.000 0.415 282 V N 5.342 125.334 119.914 0.129 0.000 2.318 282 V HA 0.426 4.545 4.120 -0.002 0.000 0.271 282 V C -0.152 176.040 176.094 0.163 0.000 1.030 282 V CA -0.451 61.942 62.300 0.156 0.000 0.844 282 V CB 0.920 32.813 31.823 0.118 0.000 1.015 282 V HN 0.868 nan 8.190 nan 0.000 0.460 283 N N 4.072 122.898 118.700 0.210 0.000 2.392 283 N HA 0.257 4.996 4.740 -0.002 0.000 0.283 283 N C -0.410 175.217 175.510 0.196 0.000 1.003 283 N CA -0.475 52.703 53.050 0.214 0.000 0.892 283 N CB 1.240 39.850 38.487 0.206 0.000 1.193 283 N HN 0.530 nan 8.380 nan 0.000 0.487 284 N N 3.788 122.566 118.700 0.129 0.000 2.405 284 N HA 0.105 4.843 4.740 -0.002 0.000 0.260 284 N C 0.584 176.150 175.510 0.093 0.000 1.152 284 N CA 0.045 53.157 53.050 0.102 0.000 0.948 284 N CB 0.368 38.870 38.487 0.025 0.000 1.111 284 N HN 0.647 nan 8.380 nan 0.000 0.485 285 L N 2.414 123.703 121.223 0.109 0.000 2.622 285 L HA 0.124 4.462 4.340 -0.002 0.000 0.233 285 L C 1.508 178.414 176.870 0.060 0.000 1.156 285 L CA 0.771 55.656 54.840 0.075 0.000 0.866 285 L CB -0.153 41.940 42.059 0.057 0.000 0.980 285 L HN 0.846 nan 8.230 nan 0.000 0.448 286 G N -1.575 107.255 108.800 0.050 0.000 3.511 286 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.218 286 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.218 286 G C 0.560 175.471 174.900 0.017 0.000 1.001 286 G CA 0.093 45.211 45.100 0.030 0.000 0.877 286 G HN 0.205 nan 8.290 nan 0.000 0.450 287 A N 0.584 123.417 122.820 0.022 0.000 2.624 287 A HA 0.642 4.961 4.320 -0.002 0.000 0.287 287 A C 0.517 178.112 177.584 0.018 0.000 1.087 287 A CA 0.921 52.965 52.037 0.011 0.000 0.964 287 A CB 0.297 19.297 19.000 0.001 0.000 1.231 287 A HN 0.372 nan 8.150 nan 0.000 0.551 288 T N 3.567 118.142 114.554 0.035 0.000 2.780 288 T HA 0.445 4.794 4.350 -0.002 0.000 0.294 288 T C -2.690 172.017 174.700 0.011 0.000 0.949 288 T CA -0.814 61.310 62.100 0.040 0.000 1.074 288 T CB 0.992 69.915 68.868 0.091 0.000 0.910 288 T HN 0.128 nan 8.240 nan 0.000 0.501 289 P HA 0.075 nan 4.420 nan 0.000 0.268 289 P C 0.840 178.133 177.300 -0.013 0.000 1.204 289 P CA -0.481 62.621 63.100 0.004 0.000 0.768 289 P CB 0.502 32.211 31.700 0.015 0.000 0.842 290 L N 3.799 125.014 121.223 -0.013 0.000 2.131 290 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 290 L C 2.119 178.982 176.870 -0.012 0.000 1.092 290 L CA 2.322 57.130 54.840 -0.053 0.000 0.759 290 L CB -1.413 40.632 42.059 -0.023 0.000 0.903 290 L HN 0.424 nan 8.230 nan 0.000 0.435 291 S N -1.083 114.667 115.700 0.084 0.000 2.374 291 S HA -0.284 4.185 4.470 -0.002 0.000 0.227 291 S C 1.811 176.470 174.600 0.099 0.000 1.037 291 S CA 1.602 59.892 58.200 0.150 0.000 1.024 291 S CB -0.855 62.405 63.200 0.101 0.000 0.861 291 S HN 0.670 nan 8.310 nan 0.000 0.456 292 E N 1.229 121.442 120.200 0.021 0.000 2.150 292 E HA 0.019 4.367 4.350 -0.002 0.000 0.193 292 E C 2.082 178.616 176.600 -0.111 0.000 0.985 292 E CA 1.073 57.459 56.400 -0.023 0.000 0.814 292 E CB -0.364 29.319 29.700 -0.029 0.000 0.752 292 E HN 0.542 nan 8.360 nan 0.000 0.466 293 L N -0.175 120.950 121.223 -0.163 0.000 2.141 293 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 293 L C 2.118 178.894 176.870 -0.156 0.000 1.094 293 L CA 1.171 55.866 54.840 -0.242 0.000 0.763 293 L CB -0.517 41.380 42.059 -0.272 0.000 0.908 293 L HN 0.217 nan 8.230 nan 0.000 0.437 294 Y N 0.193 120.494 120.300 0.001 0.000 2.224 294 Y HA -0.159 4.390 4.550 -0.003 0.000 0.289 294 Y C 2.650 178.584 175.900 0.057 0.000 1.146 294 Y CA 0.812 58.942 58.100 0.050 0.000 1.182 294 Y CB -0.541 37.939 38.460 0.033 0.000 0.983 294 Y HN 0.166 nan 8.280 nan 0.000 0.524 295 G N -0.502 108.386 108.800 0.145 0.000 2.418 295 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 295 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 295 G C 1.727 176.641 174.900 0.023 0.000 1.158 295 G CA 1.232 46.374 45.100 0.070 0.000 0.771 295 G HN 0.253 nan 8.290 nan 0.000 0.545 296 V N -0.209 119.674 119.914 -0.051 0.000 2.295 296 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 296 V C 2.295 178.403 176.094 0.024 0.000 1.049 296 V CA 1.852 64.096 62.300 -0.094 0.000 1.024 296 V CB -0.658 30.959 31.823 -0.343 0.000 0.648 296 V HN 0.476 nan 8.190 nan 0.000 0.447 297 Y N 1.505 121.787 120.300 -0.029 0.000 2.224 297 Y HA -0.247 4.303 4.550 -0.001 0.000 0.289 297 Y C 2.467 178.378 175.900 0.019 0.000 1.146 297 Y CA 1.978 60.087 58.100 0.016 0.000 1.182 297 Y CB -0.451 38.047 38.460 0.064 0.000 0.983 297 Y HN 0.379 nan 8.280 nan 0.000 0.524 298 N N 0.229 118.954 118.700 0.042 0.000 2.043 298 N HA -0.244 4.495 4.740 -0.002 0.000 0.193 298 N C 1.992 177.423 175.510 -0.131 0.000 1.037 298 N CA 1.736 54.759 53.050 -0.045 0.000 0.851 298 N CB -0.291 38.210 38.487 0.023 0.000 1.027 298 N HN 0.175 nan 8.380 nan 0.000 0.422 299 R N 0.075 120.518 120.500 -0.095 0.000 2.075 299 R HA 0.038 4.377 4.340 -0.002 0.000 0.232 299 R C 2.023 178.211 176.300 -0.188 0.000 1.126 299 R CA 0.802 56.835 56.100 -0.112 0.000 0.963 299 R CB -1.079 29.188 30.300 -0.054 0.000 0.858 299 R HN 0.368 nan 8.270 nan 0.000 0.435 300 L N 0.190 121.301 121.223 -0.187 0.000 2.042 300 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 300 L C 2.184 178.846 176.870 -0.347 0.000 1.076 300 L CA 2.591 57.294 54.840 -0.228 0.000 0.749 300 L CB -1.273 40.720 42.059 -0.110 0.000 0.893 300 L HN 0.360 nan 8.230 nan 0.000 0.432 301 T N -2.189 112.099 114.554 -0.442 0.000 2.777 301 T HA -0.166 4.182 4.350 -0.002 0.000 0.266 301 T C 1.786 176.322 174.700 -0.274 0.000 1.040 301 T CA 1.912 63.779 62.100 -0.388 0.000 1.141 301 T CB -0.318 68.280 68.868 -0.450 0.000 0.868 301 T HN 0.539 nan 8.240 nan 0.000 0.444 302 T N 2.201 116.605 114.554 -0.250 0.000 2.684 302 T HA -0.080 4.268 4.350 -0.002 0.000 0.267 302 T C 2.184 176.725 174.700 -0.265 0.000 1.036 302 T CA 0.949 62.926 62.100 -0.205 0.000 1.148 302 T CB -0.153 68.618 68.868 -0.163 0.000 0.863 302 T HN 0.254 nan 8.240 nan 0.000 0.436 303 R N 0.553 120.806 120.500 -0.411 0.000 2.075 303 R HA 0.067 4.406 4.340 -0.002 0.000 0.232 303 R C 2.782 178.664 176.300 -0.696 0.000 1.126 303 R CA 0.715 56.408 56.100 -0.678 0.000 0.963 303 R CB -1.506 28.112 30.300 -1.136 0.000 0.858 303 R HN 0.415 nan 8.270 nan 0.000 0.435 304 C N 1.062 120.041 119.300 -0.536 0.000 2.413 304 C HA -0.111 4.347 4.460 -0.002 0.000 0.277 304 C C 2.854 177.796 174.990 -0.080 0.000 1.228 304 C CA 0.787 59.717 59.018 -0.148 0.000 1.731 304 C CB -0.745 26.959 27.740 -0.060 0.000 2.042 304 C HN 0.510 nan 8.230 nan 0.000 0.468 305 Q N 0.774 120.501 119.800 -0.121 0.000 2.061 305 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 305 Q C 2.090 178.055 176.000 -0.059 0.000 0.984 305 Q CA 1.889 57.646 55.803 -0.077 0.000 0.846 305 Q CB -0.502 28.184 28.738 -0.087 0.000 0.902 305 Q HN 0.716 nan 8.270 nan 0.000 0.421 306 Q N -0.738 119.010 119.800 -0.087 0.000 2.226 306 Q HA -0.068 4.271 4.340 -0.002 0.000 0.204 306 Q C 1.603 177.599 176.000 -0.007 0.000 0.975 306 Q CA 1.286 57.056 55.803 -0.055 0.000 0.866 306 Q CB -0.049 28.642 28.738 -0.079 0.000 0.915 306 Q HN 0.433 nan 8.270 nan 0.000 0.440 307 A N -0.300 122.537 122.820 0.027 0.000 2.275 307 A HA 0.347 4.665 4.320 -0.002 0.000 0.212 307 A C 1.363 178.987 177.584 0.067 0.000 1.201 307 A CA 0.577 52.675 52.037 0.102 0.000 0.843 307 A CB -0.138 19.033 19.000 0.285 0.000 0.873 307 A HN 0.404 nan 8.150 nan 0.000 0.492 308 G N -0.679 108.142 108.800 0.034 0.000 2.160 308 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.251 308 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.251 308 G C -0.048 174.869 174.900 0.029 0.000 1.008 308 G CA 0.403 45.517 45.100 0.022 0.000 0.724 308 G HN 0.489 nan 8.290 nan 0.000 0.514 309 L N 0.893 122.143 121.223 0.046 0.000 2.289 309 L HA 0.527 4.866 4.340 -0.002 0.000 0.285 309 L C 0.333 177.215 176.870 0.020 0.000 1.049 309 L CA -0.607 54.261 54.840 0.047 0.000 0.804 309 L CB 1.649 43.768 42.059 0.099 0.000 1.195 309 L HN 0.067 nan 8.230 nan 0.000 0.428 310 T N 4.188 118.749 114.554 0.012 0.000 2.743 310 T HA 0.459 4.808 4.350 -0.002 0.000 0.292 310 T C 0.251 174.952 174.700 0.002 0.000 0.972 310 T CA -0.307 61.794 62.100 0.001 0.000 0.967 310 T CB 0.607 69.475 68.868 -0.000 0.000 0.926 310 T HN 0.291 nan 8.240 nan 0.000 0.459 311 I N 3.882 124.453 120.570 0.002 0.000 2.421 311 I HA 0.100 4.269 4.170 -0.002 0.000 0.291 311 I C 1.405 177.527 176.117 0.008 0.000 1.089 311 I CA -0.194 61.115 61.300 0.014 0.000 1.354 311 I CB 0.739 38.769 38.000 0.050 0.000 1.413 311 I HN 0.648 nan 8.210 nan 0.000 0.513 312 E N 5.787 125.969 120.200 -0.029 0.000 2.216 312 E HA 0.142 4.491 4.350 -0.002 0.000 0.192 312 E C 0.356 176.914 176.600 -0.069 0.000 0.973 312 E CA 0.610 56.985 56.400 -0.041 0.000 0.851 312 E CB 0.488 30.158 29.700 -0.051 0.000 0.804 312 E HN 0.508 nan 8.360 nan 0.000 0.477 313 R N 0.766 121.180 120.500 -0.143 0.000 2.739 313 R HA 0.375 4.713 4.340 -0.002 0.000 0.271 313 R C -0.676 175.494 176.300 -0.216 0.000 1.010 313 R CA -0.709 55.261 56.100 -0.216 0.000 0.897 313 R CB 1.423 31.418 30.300 -0.509 0.000 1.236 313 R HN 0.136 nan 8.270 nan 0.000 0.466 314 N N -0.075 118.523 118.700 -0.171 0.000 2.416 314 N HA 0.591 5.330 4.740 -0.002 0.000 0.276 314 N C -1.358 174.092 175.510 -0.100 0.000 1.261 314 N CA -0.859 52.095 53.050 -0.159 0.000 0.790 314 N CB 1.886 40.225 38.487 -0.247 0.000 1.554 314 N HN 0.397 nan 8.380 nan 0.000 0.481 315 L N 1.054 122.229 121.223 -0.079 0.000 2.410 315 L HA 0.585 4.923 4.340 -0.002 0.000 0.270 315 L C -1.287 175.595 176.870 0.020 0.000 0.983 315 L CA -0.799 54.032 54.840 -0.015 0.000 0.822 315 L CB 1.522 43.519 42.059 -0.104 0.000 1.285 315 L HN 0.624 nan 8.230 nan 0.000 0.409 316 I N 3.006 123.634 120.570 0.095 0.000 2.468 316 I HA 0.770 4.938 4.170 -0.002 0.000 0.285 316 I C 0.259 176.472 176.117 0.160 0.000 1.039 316 I CA -0.307 61.011 61.300 0.030 0.000 1.074 316 I CB 1.885 39.724 38.000 -0.267 0.000 1.228 316 I HN 0.760 nan 8.210 nan 0.000 0.436 317 G N 4.246 113.146 108.800 0.167 0.000 2.356 317 G HA2 0.395 4.354 3.960 -0.002 0.000 0.266 317 G HA3 0.395 4.354 3.960 -0.002 0.000 0.266 317 G C -1.696 173.134 174.900 -0.117 0.000 1.312 317 G CA -0.147 44.936 45.100 -0.028 0.000 0.922 317 G HN 0.719 nan 8.290 nan 0.000 0.480 318 A N -0.212 122.384 122.820 -0.373 0.000 2.774 318 A HA 0.712 5.030 4.320 -0.002 0.000 0.326 318 A C -0.030 177.302 177.584 -0.421 0.000 1.478 318 A CA -0.245 51.632 52.037 -0.267 0.000 1.099 318 A CB -0.453 18.442 19.000 -0.174 0.000 1.148 318 A HN 0.758 nan 8.150 nan 0.000 0.519 319 Y N 0.324 120.696 120.300 0.121 0.000 2.462 319 Y HA 0.233 4.781 4.550 -0.002 0.000 0.253 319 Y C 0.929 176.950 175.900 0.202 0.000 1.095 319 Y CA -0.063 58.161 58.100 0.207 0.000 1.283 319 Y CB 1.129 39.729 38.460 0.233 0.000 1.138 319 Y HN 0.606 nan 8.280 nan 0.000 0.522 320 C N 2.276 121.707 119.300 0.219 0.000 3.309 320 C HA 0.437 4.895 4.460 -0.002 0.000 0.335 320 C C 0.196 175.242 174.990 0.093 0.000 1.018 320 C CA -0.535 58.569 59.018 0.145 0.000 1.326 320 C CB -1.353 26.461 27.740 0.123 0.000 1.752 320 C HN 0.445 nan 8.230 nan 0.000 0.567 321 T N 0.878 115.480 114.554 0.080 0.000 2.849 321 T HA 0.670 5.018 4.350 -0.002 0.000 0.276 321 T C 0.154 174.914 174.700 0.099 0.000 0.971 321 T CA -0.442 61.702 62.100 0.073 0.000 0.949 321 T CB 1.656 70.557 68.868 0.055 0.000 1.093 321 T HN 0.822 nan 8.240 nan 0.000 0.545 322 S N 0.832 116.602 115.700 0.118 0.000 2.279 322 S HA 0.478 4.947 4.470 -0.002 0.000 0.176 322 S C 0.494 175.233 174.600 0.232 0.000 1.554 322 S CA -0.729 57.595 58.200 0.207 0.000 1.242 322 S CB -1.503 61.760 63.200 0.106 0.000 1.163 322 S HN 0.850 nan 8.310 nan 0.000 0.449 323 L N 1.657 123.006 121.223 0.210 0.000 5.176 323 L HA -0.320 4.019 4.340 -0.002 0.000 0.053 323 L C 0.978 177.883 176.870 0.058 0.000 2.911 323 L CA 1.937 56.833 54.840 0.093 0.000 1.597 323 L CB -0.704 41.388 42.059 0.054 0.000 2.854 323 L HN 0.705 nan 8.230 nan 0.000 0.903 324 D N -0.081 120.342 120.400 0.038 0.000 2.525 324 D HA 0.181 4.820 4.640 -0.002 0.000 0.229 324 D C 0.472 176.779 176.300 0.011 0.000 1.202 324 D CA -0.164 53.846 54.000 0.016 0.000 0.828 324 D CB -0.035 40.763 40.800 -0.003 0.000 1.008 324 D HN 0.465 nan 8.370 nan 0.000 0.493 325 M N 1.002 120.620 119.600 0.031 0.000 2.251 325 M HA 0.038 4.516 4.480 -0.002 0.000 0.343 325 M C -0.663 175.643 176.300 0.009 0.000 1.245 325 M CA 0.570 55.877 55.300 0.011 0.000 1.061 325 M CB 0.504 33.132 32.600 0.046 0.000 1.723 325 M HN -0.174 nan 8.290 nan 0.000 0.449 326 T N 5.121 119.667 114.554 -0.014 0.000 2.723 326 T HA 0.641 4.989 4.350 -0.002 0.000 0.297 326 T C 0.164 174.874 174.700 0.017 0.000 0.925 326 T CA 0.151 62.250 62.100 -0.001 0.000 1.030 326 T CB 0.360 69.211 68.868 -0.029 0.000 0.905 326 T HN 0.934 nan 8.240 nan 0.000 0.502 327 G N 2.508 111.348 108.800 0.067 0.000 2.315 327 G HA2 0.533 4.492 3.960 -0.002 0.000 0.294 327 G HA3 0.533 4.492 3.960 -0.002 0.000 0.294 327 G C -1.949 173.068 174.900 0.196 0.000 1.300 327 G CA -0.916 44.227 45.100 0.073 0.000 0.843 327 G HN 0.685 nan 8.290 nan 0.000 0.527 328 F N -0.961 119.008 119.950 0.032 0.000 2.713 328 F HA 0.891 5.416 4.527 -0.003 0.000 0.311 328 F C -0.307 175.514 175.800 0.035 0.000 1.141 328 F CA -0.705 57.318 58.000 0.038 0.000 0.939 328 F CB 1.613 40.642 39.000 0.049 0.000 1.325 328 F HN 1.108 nan 8.300 nan 0.000 0.453 329 S N 1.114 116.936 115.700 0.203 0.000 2.599 329 S HA 0.868 5.336 4.470 -0.002 0.000 0.287 329 S C -1.325 173.415 174.600 0.233 0.000 1.105 329 S CA -0.764 57.489 58.200 0.088 0.000 0.899 329 S CB 1.955 65.169 63.200 0.024 0.000 1.100 329 S HN 0.785 nan 8.310 nan 0.000 0.482 330 I N 1.481 122.150 120.570 0.166 0.000 2.465 330 I HA 0.453 4.622 4.170 -0.002 0.000 0.291 330 I C -0.598 175.583 176.117 0.106 0.000 1.014 330 I CA -0.405 61.004 61.300 0.181 0.000 1.093 330 I CB 2.432 40.567 38.000 0.225 0.000 1.267 330 I HN 0.656 nan 8.210 nan 0.000 0.431 331 T N 6.943 121.555 114.554 0.096 0.000 2.824 331 T HA 0.619 4.968 4.350 -0.002 0.000 0.282 331 T C -0.487 174.251 174.700 0.064 0.000 0.993 331 T CA -0.484 61.653 62.100 0.061 0.000 0.967 331 T CB 1.329 70.218 68.868 0.035 0.000 0.960 331 T HN 0.261 nan 8.240 nan 0.000 0.441 332 L N 3.612 124.881 121.223 0.076 0.000 2.341 332 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 332 L C -1.127 175.790 176.870 0.078 0.000 1.005 332 L CA -1.146 53.737 54.840 0.071 0.000 0.818 332 L CB 1.842 43.951 42.059 0.083 0.000 1.259 332 L HN 0.363 nan 8.230 nan 0.000 0.418 333 L N 4.246 125.479 121.223 0.016 0.000 2.372 333 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 333 L C -0.205 176.664 176.870 -0.002 0.000 0.988 333 L CA -0.344 54.496 54.840 -0.001 0.000 0.833 333 L CB 1.462 43.487 42.059 -0.056 0.000 1.236 333 L HN 0.470 nan 8.230 nan 0.000 0.410 334 K N 4.597 125.018 120.400 0.036 0.000 2.412 334 K HA 0.534 4.853 4.320 -0.002 0.000 0.281 334 K C -0.773 175.829 176.600 0.002 0.000 1.027 334 K CA -0.193 56.109 56.287 0.025 0.000 0.989 334 K CB 0.614 33.145 32.500 0.051 0.000 0.935 334 K HN 0.613 nan 8.250 nan 0.000 0.475 335 V N 0.189 120.100 119.914 -0.006 0.000 3.160 335 V HA 0.602 4.721 4.120 -0.002 0.000 0.310 335 V C -1.160 174.937 176.094 0.005 0.000 1.181 335 V CA -0.912 61.386 62.300 -0.005 0.000 1.047 335 V CB 1.906 33.712 31.823 -0.027 0.000 1.068 335 V HN 0.995 nan 8.190 nan 0.000 0.441 336 D N -1.061 119.348 120.400 0.014 0.000 2.758 336 D HA 0.429 5.068 4.640 -0.002 0.000 0.279 336 D C 0.339 176.654 176.300 0.025 0.000 1.111 336 D CA -0.379 53.631 54.000 0.017 0.000 1.109 336 D CB 0.534 41.344 40.800 0.017 0.000 1.428 336 D HN 0.358 nan 8.370 nan 0.000 0.586 337 D N -0.499 119.916 120.400 0.025 0.000 2.123 337 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 337 D C 1.498 177.824 176.300 0.043 0.000 0.992 337 D CA 1.421 55.441 54.000 0.032 0.000 0.833 337 D CB -0.016 40.800 40.800 0.026 0.000 0.954 337 D HN 0.436 nan 8.370 nan 0.000 0.455 338 E N -0.115 120.108 120.200 0.039 0.000 2.051 338 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 338 E C 2.258 178.895 176.600 0.062 0.000 0.991 338 E CA 1.814 58.241 56.400 0.045 0.000 0.799 338 E CB -0.619 29.102 29.700 0.035 0.000 0.748 338 E HN 0.436 nan 8.360 nan 0.000 0.449 339 T N -0.940 113.652 114.554 0.063 0.000 2.904 339 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 339 T C 1.963 176.745 174.700 0.137 0.000 1.059 339 T CA 0.594 62.748 62.100 0.089 0.000 1.137 339 T CB -0.306 68.602 68.868 0.067 0.000 0.879 339 T HN 0.026 nan 8.240 nan 0.000 0.467 340 L N 0.908 122.198 121.223 0.111 0.000 2.093 340 L HA 0.037 4.376 4.340 -0.002 0.000 0.208 340 L C 3.297 180.277 176.870 0.183 0.000 1.085 340 L CA 1.173 56.101 54.840 0.148 0.000 0.755 340 L CB -0.751 41.357 42.059 0.081 0.000 0.904 340 L HN 0.366 nan 8.230 nan 0.000 0.435 341 A N 0.082 122.977 122.820 0.124 0.000 1.933 341 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 341 A C 2.233 179.891 177.584 0.124 0.000 1.175 341 A CA 1.400 53.502 52.037 0.109 0.000 0.628 341 A CB -0.602 18.442 19.000 0.074 0.000 0.814 341 A HN 0.374 nan 8.150 nan 0.000 0.444 342 L N -1.967 119.338 121.223 0.136 0.000 2.109 342 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 342 L C 2.597 179.578 176.870 0.185 0.000 1.086 342 L CA 1.094 56.011 54.840 0.128 0.000 0.760 342 L CB -0.510 41.617 42.059 0.114 0.000 0.910 342 L HN 0.765 nan 8.230 nan 0.000 0.437 343 W N 1.908 123.260 121.300 0.087 0.000 2.335 343 W HA -0.246 4.413 4.660 -0.001 0.000 0.311 343 W C 1.766 178.435 176.519 0.250 0.000 1.213 343 W CA 1.813 59.243 57.345 0.143 0.000 1.274 343 W CB -0.066 29.439 29.460 0.075 0.000 1.148 343 W HN 0.258 nan 8.180 nan 0.000 0.498 344 D N 0.683 121.212 120.400 0.215 0.000 2.310 344 D HA 0.009 4.648 4.640 -0.002 0.000 0.212 344 D C 1.028 177.441 176.300 0.188 0.000 0.965 344 D CA 0.944 55.019 54.000 0.124 0.000 0.879 344 D CB -0.567 40.297 40.800 0.107 0.000 0.921 344 D HN -0.027 nan 8.370 nan 0.000 0.510 345 A N 1.715 124.612 122.820 0.129 0.000 2.507 345 A HA 0.233 4.552 4.320 -0.002 0.000 0.235 345 A C -2.141 175.437 177.584 -0.010 0.000 1.070 345 A CA -0.784 51.288 52.037 0.060 0.000 0.768 345 A CB -0.269 18.738 19.000 0.012 0.000 1.011 345 A HN -0.056 nan 8.150 nan 0.000 0.502 346 P HA 0.225 nan 4.420 nan 0.000 0.266 346 P C -0.635 176.323 177.300 -0.569 0.000 1.193 346 P CA 0.235 63.164 63.100 -0.284 0.000 0.770 346 P CB 0.613 32.223 31.700 -0.150 0.000 0.836 347 V N 4.066 123.390 119.914 -0.983 0.000 2.851 347 V HA 0.412 4.530 4.120 -0.002 0.000 0.307 347 V C -1.530 173.955 176.094 -1.015 0.000 1.129 347 V CA -0.457 61.295 62.300 -0.913 0.000 0.932 347 V CB 1.784 33.002 31.823 -1.009 0.000 1.024 347 V HN 0.547 nan 8.190 nan 0.000 0.426 348 H N 4.831 123.753 119.070 -0.246 0.000 2.761 348 H HA 0.517 5.072 4.556 -0.002 0.000 0.263 348 H C -0.156 175.096 175.328 -0.127 0.000 1.292 348 H CA 0.188 56.141 56.048 -0.159 0.000 1.540 348 H CB 1.418 31.121 29.762 -0.098 0.000 1.569 348 H HN 0.871 nan 8.280 nan 0.000 0.510 349 T N -1.490 113.026 114.554 -0.063 0.000 2.887 349 T HA 0.324 4.673 4.350 -0.002 0.000 0.292 349 T C -2.073 172.555 174.700 -0.121 0.000 1.087 349 T CA -2.205 59.846 62.100 -0.082 0.000 1.009 349 T CB 2.722 71.555 68.868 -0.059 0.000 1.203 349 T HN -0.088 nan 8.240 nan 0.000 0.518 350 P HA 0.056 nan 4.420 nan 0.000 0.218 350 P C 1.249 178.462 177.300 -0.145 0.000 1.148 350 P CA 1.369 64.273 63.100 -0.326 0.000 0.822 350 P CB -0.119 31.190 31.700 -0.651 0.000 0.784 351 A N -2.113 120.615 122.820 -0.153 0.000 2.063 351 A HA 0.215 4.533 4.320 -0.002 0.000 0.211 351 A C 0.819 178.507 177.584 0.173 0.000 1.177 351 A CA 0.493 52.507 52.037 -0.038 0.000 0.759 351 A CB -0.156 18.704 19.000 -0.234 0.000 0.857 351 A HN 0.096 nan 8.150 nan 0.000 0.468 352 L N 0.240 121.508 121.223 0.074 0.000 2.406 352 L HA 0.457 4.795 4.340 -0.002 0.000 0.272 352 L C -1.162 175.555 176.870 -0.255 0.000 0.980 352 L CA -0.578 54.232 54.840 -0.049 0.000 0.831 352 L CB 2.028 43.946 42.059 -0.234 0.000 1.253 352 L HN 0.277 nan 8.230 nan 0.000 0.406 353 N N 3.382 121.991 118.700 -0.153 0.000 2.533 353 N HA 0.610 5.348 4.740 -0.002 0.000 0.289 353 N C -1.653 173.905 175.510 0.081 0.000 1.103 353 N CA -0.492 52.484 53.050 -0.122 0.000 0.877 353 N CB 1.339 39.869 38.487 0.073 0.000 1.419 353 N HN 0.487 nan 8.380 nan 0.000 0.517 354 W N 3.084 124.313 121.300 -0.118 0.000 3.025 354 W HA 0.840 5.499 4.660 -0.002 0.000 0.343 354 W C 0.149 176.598 176.519 -0.117 0.000 1.246 354 W CA -0.526 56.770 57.345 -0.081 0.000 1.178 354 W CB 0.077 29.478 29.460 -0.098 0.000 1.463 354 W HN 0.714 nan 8.180 nan 0.000 0.578 355 G N 1.307 110.282 108.800 0.290 0.000 2.796 355 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.571 355 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.571 355 G C -0.212 174.831 174.900 0.239 0.000 1.370 355 G CA -0.317 44.900 45.100 0.195 0.000 0.856 355 G HN 1.105 nan 8.290 nan 0.000 0.538 356 K N 0.000 120.514 120.400 0.190 0.000 2.780 356 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 356 K CA 0.000 56.390 56.287 0.172 0.000 0.838 356 K CB 0.000 32.558 32.500 0.097 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543