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 3pnm_1_B DATA FIRST_RESID 10 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGAEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACTXXXX 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 0.000 176.285 176.300 -0.026 0.000 2.045 10 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 10 D CB 0.000 40.786 40.800 -0.022 0.000 0.688 11 V N 0.010 119.907 119.914 -0.029 0.000 2.379 11 V HA -0.021 4.103 4.120 0.007 0.000 0.245 11 V C 2.205 178.281 176.094 -0.030 0.000 1.044 11 V CA 1.004 63.285 62.300 -0.030 0.000 1.036 11 V CB -0.773 31.030 31.823 -0.034 0.000 0.664 11 V HN 0.195 nan 8.190 nan 0.000 0.453 12 L N 0.385 121.589 121.223 -0.032 0.000 1.989 12 L HA -0.173 4.171 4.340 0.007 0.000 0.211 12 L C 2.782 179.639 176.870 -0.021 0.000 1.071 12 L CA 2.552 57.375 54.840 -0.028 0.000 0.749 12 L CB -0.890 41.151 42.059 -0.029 0.000 0.890 12 L HN 0.403 nan 8.230 nan 0.000 0.431 13 D N -0.291 120.096 120.400 -0.022 0.000 2.149 13 D HA -0.216 4.428 4.640 0.007 0.000 0.198 13 D C 2.001 178.288 176.300 -0.022 0.000 0.990 13 D CA 1.233 55.220 54.000 -0.022 0.000 0.839 13 D CB -0.042 40.743 40.800 -0.025 0.000 0.948 13 D HN 0.457 nan 8.370 nan 0.000 0.460 14 E N 0.541 120.727 120.200 -0.022 0.000 2.047 14 E HA -0.166 4.188 4.350 0.007 0.000 0.191 14 E C 2.263 178.852 176.600 -0.019 0.000 0.987 14 E CA 0.753 57.140 56.400 -0.022 0.000 0.799 14 E CB -0.015 29.671 29.700 -0.022 0.000 0.752 14 E HN 0.354 nan 8.360 nan 0.000 0.449 15 Q N 0.411 120.201 119.800 -0.017 0.000 2.096 15 Q HA -0.173 4.171 4.340 0.007 0.000 0.204 15 Q C 2.335 178.333 176.000 -0.004 0.000 0.982 15 Q CA 1.162 56.957 55.803 -0.012 0.000 0.850 15 Q CB -0.163 28.566 28.738 -0.014 0.000 0.901 15 Q HN 0.297 nan 8.270 nan 0.000 0.422 16 L N 0.162 121.383 121.223 -0.003 0.000 2.056 16 L HA -0.159 4.185 4.340 0.007 0.000 0.207 16 L C 2.558 179.428 176.870 -0.000 0.000 1.078 16 L CA 0.846 55.689 54.840 0.004 0.000 0.749 16 L CB -0.636 41.423 42.059 0.001 0.000 0.901 16 L HN 0.233 nan 8.230 nan 0.000 0.433 17 A N 0.496 123.309 122.820 -0.012 0.000 1.883 17 A HA -0.155 4.169 4.320 0.007 0.000 0.217 17 A C 2.422 179.997 177.584 -0.016 0.000 1.186 17 A CA 1.811 53.837 52.037 -0.017 0.000 0.624 17 A CB -1.384 17.602 19.000 -0.023 0.000 0.822 17 A HN 0.438 nan 8.150 nan 0.000 0.444 18 G N -0.023 108.768 108.800 -0.016 0.000 2.529 18 G HA2 -0.273 3.692 3.960 0.007 0.000 0.219 18 G HA3 -0.273 3.692 3.960 0.007 0.000 0.219 18 G C 1.545 176.435 174.900 -0.015 0.000 1.177 18 G CA 1.377 46.464 45.100 -0.021 0.000 0.773 18 G HN 0.553 nan 8.290 nan 0.000 0.573 19 L N 1.211 122.446 121.223 0.020 0.000 2.012 19 L HA 0.025 4.369 4.340 0.007 0.000 0.210 19 L C 3.125 180.043 176.870 0.080 0.000 1.073 19 L CA 2.480 57.370 54.840 0.083 0.000 0.748 19 L CB -0.539 41.571 42.059 0.084 0.000 0.891 19 L HN 0.250 nan 8.230 nan 0.000 0.431 20 A N -0.995 121.848 122.820 0.037 0.000 1.930 20 A HA -0.212 4.112 4.320 0.007 0.000 0.217 20 A C 2.332 179.917 177.584 0.001 0.000 1.175 20 A CA 1.891 53.946 52.037 0.030 0.000 0.627 20 A CB -0.465 18.540 19.000 0.008 0.000 0.815 20 A HN 0.504 nan 8.150 nan 0.000 0.443 21 K N -0.468 119.916 120.400 -0.028 0.000 2.155 21 K HA 0.098 4.422 4.320 0.007 0.000 0.203 21 K C 2.106 178.645 176.600 -0.102 0.000 1.052 21 K CA 0.881 57.137 56.287 -0.052 0.000 0.948 21 K CB -0.190 32.280 32.500 -0.049 0.000 0.728 21 K HN 0.417 nan 8.250 nan 0.000 0.448 22 A N 0.655 123.370 122.820 -0.174 0.000 2.066 22 A HA -0.073 4.251 4.320 0.007 0.000 0.218 22 A C 0.233 177.439 177.584 -0.630 0.000 1.157 22 A CA 0.906 52.706 52.037 -0.395 0.000 0.670 22 A CB -0.066 18.651 19.000 -0.472 0.000 0.804 22 A HN 0.228 nan 8.150 nan 0.000 0.453 23 H N -0.982 118.082 119.070 -0.011 0.000 2.761 23 H HA 0.204 4.763 4.556 0.006 0.000 0.263 23 H C -2.282 173.042 175.328 -0.007 0.000 1.292 23 H CA -1.601 54.442 56.048 -0.008 0.000 1.540 23 H CB 0.852 30.610 29.762 -0.007 0.000 1.569 23 H HN 0.247 nan 8.280 nan 0.000 0.510 24 P HA -0.113 nan 4.420 nan 0.000 0.231 24 P C 1.305 178.634 177.300 0.047 0.000 1.158 24 P CA 0.708 63.832 63.100 0.039 0.000 0.763 24 P CB 0.239 31.947 31.700 0.014 0.000 0.805 25 S N -1.498 114.243 115.700 0.067 0.000 2.607 25 S HA 0.075 4.549 4.470 0.007 0.000 0.224 25 S C 0.780 175.406 174.600 0.043 0.000 0.969 25 S CA -0.134 58.093 58.200 0.045 0.000 0.927 25 S CB -0.762 62.461 63.200 0.038 0.000 0.772 25 S HN 0.053 nan 8.310 nan 0.000 0.533 26 L N 1.059 122.318 121.223 0.060 0.000 2.330 26 L HA 0.555 4.899 4.340 0.007 0.000 0.271 26 L C -0.444 176.453 176.870 0.045 0.000 1.013 26 L CA -0.682 54.188 54.840 0.051 0.000 0.816 26 L CB 2.073 44.167 42.059 0.059 0.000 1.287 26 L HN 0.005 nan 8.230 nan 0.000 0.435 27 T N 2.524 117.103 114.554 0.042 0.000 2.807 27 T HA 0.440 4.794 4.350 0.007 0.000 0.279 27 T C -0.708 174.003 174.700 0.018 0.000 0.993 27 T CA -0.380 61.738 62.100 0.030 0.000 0.970 27 T CB 1.838 70.728 68.868 0.035 0.000 0.950 27 T HN 0.248 nan 8.240 nan 0.000 0.441 28 L N 4.474 125.694 121.223 -0.006 0.000 2.257 28 L HA 0.403 4.747 4.340 0.007 0.000 0.290 28 L C -0.049 176.768 176.870 -0.089 0.000 1.044 28 L CA -0.262 54.555 54.840 -0.039 0.000 0.810 28 L CB 0.245 42.285 42.059 -0.032 0.000 1.193 28 L HN 0.665 nan 8.230 nan 0.000 0.425 29 H N 4.296 123.172 119.070 -0.324 0.000 2.482 29 H HA 0.442 5.002 4.556 0.006 0.000 0.344 29 H C -1.073 174.052 175.328 -0.338 0.000 1.151 29 H CA -0.623 55.161 56.048 -0.440 0.000 1.300 29 H CB 1.351 30.530 29.762 -0.971 0.000 1.494 29 H HN 0.606 nan 8.280 nan 0.000 0.542 30 Q N 1.556 120.954 119.800 -0.670 0.000 2.351 30 Q HA 0.145 4.489 4.340 0.007 0.000 0.273 30 Q C -0.599 175.213 176.000 -0.314 0.000 1.077 30 Q CA -0.836 54.745 55.803 -0.371 0.000 0.843 30 Q CB 1.363 29.940 28.738 -0.268 0.000 1.367 30 Q HN 0.750 nan 8.270 nan 0.000 0.449 31 D N 2.251 122.587 120.400 -0.107 0.000 3.060 31 D HA -0.144 4.500 4.640 0.007 0.000 0.209 31 D C -2.094 174.276 176.300 0.116 0.000 1.232 31 D CA 0.523 54.520 54.000 -0.005 0.000 0.841 31 D CB -0.288 40.498 40.800 -0.024 0.000 0.863 31 D HN 0.293 nan 8.370 nan 0.000 0.389 32 P HA 0.244 nan 4.420 nan 0.000 0.283 32 P C -0.134 177.265 177.300 0.165 0.000 1.271 32 P CA -0.692 62.513 63.100 0.175 0.000 0.841 32 P CB 1.046 32.875 31.700 0.215 0.000 1.122 33 V N 2.855 122.823 119.914 0.090 0.000 2.521 33 V HA 0.190 4.314 4.120 0.007 0.000 0.286 33 V C -0.017 176.158 176.094 0.136 0.000 1.034 33 V CA 0.791 63.106 62.300 0.025 0.000 1.045 33 V CB -1.387 30.445 31.823 0.014 0.000 0.974 33 V HN 0.680 nan 8.190 nan 0.000 0.480 34 Y N 2.630 122.987 120.300 0.095 0.000 2.713 34 Y HA 0.807 5.361 4.550 0.007 0.000 0.335 34 Y C -1.262 174.678 175.900 0.067 0.000 1.222 34 Y CA -1.594 56.543 58.100 0.061 0.000 1.061 34 Y CB 1.452 39.928 38.460 0.028 0.000 1.314 34 Y HN 0.166 nan 8.280 nan 0.000 0.453 35 V N 1.888 121.968 119.914 0.276 0.000 2.588 35 V HA 0.802 4.926 4.120 0.007 0.000 0.304 35 V C -0.400 175.813 176.094 0.199 0.000 1.042 35 V CA -0.045 62.354 62.300 0.164 0.000 0.877 35 V CB 1.581 33.465 31.823 0.102 0.000 0.996 35 V HN 1.099 nan 8.190 nan 0.000 0.425 36 T N 1.369 116.013 114.554 0.150 0.000 2.901 36 T HA 0.645 4.999 4.350 0.007 0.000 0.293 36 T C -0.265 174.477 174.700 0.070 0.000 1.084 36 T CA -1.047 61.124 62.100 0.118 0.000 1.008 36 T CB 1.535 70.482 68.868 0.132 0.000 1.170 36 T HN 0.508 nan 8.240 nan 0.000 0.509 37 R N 0.413 120.942 120.500 0.049 0.000 2.640 37 R HA 0.349 4.693 4.340 0.007 0.000 0.270 37 R C 1.656 177.975 176.300 0.033 0.000 1.024 37 R CA 0.270 56.390 56.100 0.033 0.000 1.085 37 R CB 0.178 30.491 30.300 0.021 0.000 0.963 37 R HN 0.874 nan 8.270 nan 0.000 0.426 38 A N 2.672 125.509 122.820 0.028 0.000 2.019 38 A HA -0.172 4.152 4.320 0.007 0.000 0.219 38 A C 1.153 178.748 177.584 0.018 0.000 1.164 38 A CA 1.734 53.786 52.037 0.025 0.000 0.644 38 A CB -0.224 18.790 19.000 0.022 0.000 0.805 38 A HN 0.860 nan 8.150 nan 0.000 0.449 39 D N -0.287 120.121 120.400 0.013 0.000 2.325 39 D HA 0.382 5.026 4.640 0.007 0.000 0.225 39 D C 0.513 176.816 176.300 0.005 0.000 1.096 39 D CA 0.452 54.456 54.000 0.008 0.000 0.844 39 D CB -0.509 40.293 40.800 0.004 0.000 0.925 39 D HN 0.340 nan 8.370 nan 0.000 0.513 40 A N 1.806 124.631 122.820 0.009 0.000 2.340 40 A HA 0.510 4.834 4.320 0.007 0.000 0.268 40 A C -2.155 175.428 177.584 -0.002 0.000 1.100 40 A CA -1.099 50.939 52.037 0.003 0.000 0.803 40 A CB 0.140 19.145 19.000 0.008 0.000 1.043 40 A HN 0.079 nan 8.150 nan 0.000 0.488 41 P HA 0.289 nan 4.420 nan 0.000 0.279 41 P C -0.843 176.447 177.300 -0.018 0.000 1.239 41 P CA -0.154 62.932 63.100 -0.023 0.000 0.789 41 P CB 1.081 32.759 31.700 -0.036 0.000 0.933 42 V N 3.044 122.947 119.914 -0.018 0.000 2.348 42 V HA 0.345 4.469 4.120 0.007 0.000 0.270 42 V C 0.902 176.985 176.094 -0.018 0.000 1.037 42 V CA -0.744 61.547 62.300 -0.015 0.000 0.872 42 V CB 0.450 32.266 31.823 -0.011 0.000 1.002 42 V HN 0.737 nan 8.190 nan 0.000 0.464 43 A N 4.105 126.915 122.820 -0.017 0.000 2.488 43 A HA 0.542 4.866 4.320 0.007 0.000 0.249 43 A C 1.428 179.002 177.584 -0.017 0.000 1.083 43 A CA 0.653 52.679 52.037 -0.018 0.000 0.768 43 A CB -0.200 18.791 19.000 -0.016 0.000 1.017 43 A HN 2.091 nan 8.150 nan 0.000 0.496 44 G N 1.450 110.238 108.800 -0.020 0.000 2.141 44 G HA2 -0.186 3.778 3.960 0.007 0.000 0.231 44 G HA3 -0.186 3.778 3.960 0.007 0.000 0.231 44 G C -0.028 174.862 174.900 -0.018 0.000 0.984 44 G CA 0.630 45.720 45.100 -0.018 0.000 0.660 44 G HN 0.892 nan 8.290 nan 0.000 0.525 45 K N -0.394 119.993 120.400 -0.021 0.000 2.469 45 K HA 0.621 4.945 4.320 0.007 0.000 0.254 45 K C 0.231 176.815 176.600 -0.027 0.000 0.939 45 K CA -1.002 55.273 56.287 -0.021 0.000 0.812 45 K CB 2.955 35.445 32.500 -0.017 0.000 1.301 45 K HN 0.063 nan 8.250 nan 0.000 0.433 46 V N 2.253 122.151 119.914 -0.026 0.000 2.617 46 V HA 0.076 4.200 4.120 0.007 0.000 0.304 46 V C 0.202 176.279 176.094 -0.028 0.000 1.040 46 V CA 0.122 62.403 62.300 -0.031 0.000 1.149 46 V CB 0.663 32.471 31.823 -0.025 0.000 0.914 46 V HN 0.870 nan 8.190 nan 0.000 0.487 47 A N 6.044 128.843 122.820 -0.035 0.000 2.301 47 A HA 0.762 5.086 4.320 0.007 0.000 0.312 47 A C -0.806 176.765 177.584 -0.020 0.000 1.182 47 A CA -0.504 51.516 52.037 -0.030 0.000 0.826 47 A CB 0.829 19.804 19.000 -0.042 0.000 1.134 47 A HN 0.686 nan 8.150 nan 0.000 0.501 48 L N 1.885 123.102 121.223 -0.009 0.000 2.317 48 L HA 0.735 5.079 4.340 0.007 0.000 0.281 48 L C -0.715 176.163 176.870 0.013 0.000 1.024 48 L CA -0.315 54.527 54.840 0.004 0.000 0.810 48 L CB 1.532 43.594 42.059 0.006 0.000 1.240 48 L HN 0.705 nan 8.230 nan 0.000 0.427 49 L N 2.943 124.181 121.223 0.024 0.000 2.470 49 L HA 0.654 4.998 4.340 0.007 0.000 0.268 49 L C -0.721 176.177 176.870 0.046 0.000 0.964 49 L CA 0.184 55.048 54.840 0.040 0.000 0.839 49 L CB 2.003 44.089 42.059 0.044 0.000 1.276 49 L HN 0.694 nan 8.230 nan 0.000 0.403 50 S N 2.144 117.847 115.700 0.005 0.000 2.874 50 S HA 1.045 5.519 4.470 0.007 0.000 0.318 50 S C -0.585 173.934 174.600 -0.135 0.000 1.109 50 S CA -0.009 58.109 58.200 -0.136 0.000 0.878 50 S CB 2.024 65.045 63.200 -0.297 0.000 1.307 50 S HN 1.058 nan 8.310 nan 0.000 0.592 51 G N -1.287 107.255 108.800 -0.429 0.000 2.325 51 G HA2 0.538 4.503 3.960 0.007 0.000 0.297 51 G HA3 0.538 4.503 3.960 0.007 0.000 0.297 51 G C -0.462 174.505 174.900 0.112 0.000 1.448 51 G CA 0.200 45.255 45.100 -0.074 0.000 0.838 51 G HN 1.541 nan 8.290 nan 0.000 0.579 52 G N -1.732 107.223 108.800 0.258 0.000 2.324 52 G HA2 0.663 4.627 3.960 0.007 0.000 0.293 52 G HA3 0.663 4.627 3.960 0.007 0.000 0.293 52 G C 0.247 175.278 174.900 0.217 0.000 1.297 52 G CA 0.345 45.623 45.100 0.296 0.000 0.853 52 G HN 1.937 nan 8.290 nan 0.000 0.535 53 G N -0.011 108.881 108.800 0.153 0.000 2.391 53 G HA2 0.448 4.412 3.960 0.007 0.000 0.234 53 G HA3 0.448 4.412 3.960 0.007 0.000 0.234 53 G C 0.625 175.616 174.900 0.152 0.000 1.284 53 G CA 1.047 46.207 45.100 0.101 0.000 0.873 53 G HN 0.931 nan 8.290 nan 0.000 0.549 54 S N -0.368 115.376 115.700 0.073 0.000 2.608 54 S HA 0.507 4.981 4.470 0.007 0.000 0.261 54 S C 1.406 176.016 174.600 0.017 0.000 1.314 54 S CA 0.902 59.129 58.200 0.046 0.000 0.992 54 S CB 0.923 64.117 63.200 -0.010 0.000 0.935 54 S HN 2.007 nan 8.310 nan 0.000 0.564 55 G N -0.154 108.651 108.800 0.008 0.000 2.132 55 G HA2 -0.101 3.863 3.960 0.007 0.000 0.234 55 G HA3 -0.101 3.863 3.960 0.007 0.000 0.234 55 G C 0.299 175.290 174.900 0.151 0.000 0.989 55 G CA 0.240 45.343 45.100 0.006 0.000 0.676 55 G HN 1.072 nan 8.290 nan 0.000 0.522 56 A N -0.580 122.325 122.820 0.141 0.000 2.508 56 A HA 0.650 4.974 4.320 0.007 0.000 0.257 56 A C 0.688 178.307 177.584 0.058 0.000 1.226 56 A CA 0.558 52.672 52.037 0.128 0.000 0.947 56 A CB 0.254 19.336 19.000 0.138 0.000 1.079 56 A HN 0.437 nan 8.150 nan 0.000 0.531 57 E N 1.197 121.415 120.200 0.031 0.000 2.568 57 E HA 0.084 4.438 4.350 0.007 0.000 0.262 57 E C -1.598 174.973 176.600 -0.048 0.000 0.961 57 E CA -0.719 55.667 56.400 -0.023 0.000 0.945 57 E CB 0.569 30.255 29.700 -0.023 0.000 0.924 57 E HN 0.227 nan 8.360 nan 0.000 0.467 58 P HA -0.088 nan 4.420 nan 0.000 0.236 58 P C 0.114 177.216 177.300 -0.330 0.000 1.177 58 P CA 0.605 63.546 63.100 -0.265 0.000 0.773 58 P CB 0.314 31.760 31.700 -0.423 0.000 0.878 59 M N 1.105 120.627 119.600 -0.130 0.000 2.251 59 M HA 0.019 4.503 4.480 0.007 0.000 0.346 59 M C 0.612 176.897 176.300 -0.026 0.000 1.499 59 M CA 0.456 55.739 55.300 -0.028 0.000 1.128 59 M CB 0.127 32.724 32.600 -0.005 0.000 1.809 59 M HN 0.051 nan 8.290 nan 0.000 0.464 60 H N 2.833 121.984 119.070 0.135 0.000 2.705 60 H HA 0.088 4.648 4.556 0.007 0.000 0.269 60 H C 1.575 176.940 175.328 0.062 0.000 0.998 60 H CA 0.154 56.323 56.048 0.201 0.000 1.193 60 H CB 0.403 30.300 29.762 0.225 0.000 1.485 60 H HN 0.799 nan 8.280 nan 0.000 0.521 61 C N 0.762 120.116 119.300 0.090 0.000 2.435 61 C HA -0.030 4.434 4.460 0.007 0.000 0.279 61 C C 2.836 177.765 174.990 -0.101 0.000 1.321 61 C CA 1.164 60.197 59.018 0.026 0.000 1.752 61 C CB -1.218 26.540 27.740 0.030 0.000 1.959 61 C HN 0.655 nan 8.230 nan 0.000 0.500 62 G N -1.523 107.110 108.800 -0.279 0.000 2.679 62 G HA2 -0.119 3.845 3.960 0.007 0.000 0.212 62 G HA3 -0.119 3.845 3.960 0.007 0.000 0.212 62 G C 0.901 175.558 174.900 -0.404 0.000 1.137 62 G CA 0.314 45.170 45.100 -0.406 0.000 0.787 62 G HN 0.709 nan 8.290 nan 0.000 0.534 63 Y N -0.082 120.226 120.300 0.014 0.000 2.524 63 Y HA 0.422 4.976 4.550 0.007 0.000 0.266 63 Y C 0.788 176.682 175.900 -0.010 0.000 1.180 63 Y CA -0.867 57.236 58.100 0.005 0.000 1.244 63 Y CB 0.496 38.987 38.460 0.052 0.000 1.125 63 Y HN 0.010 nan 8.280 nan 0.000 0.524 64 I N 1.299 121.915 120.570 0.077 0.000 2.352 64 I HA 0.509 4.684 4.170 0.007 0.000 0.290 64 I C 0.638 176.760 176.117 0.008 0.000 1.036 64 I CA 0.173 61.501 61.300 0.048 0.000 1.336 64 I CB 0.675 38.698 38.000 0.038 0.000 1.407 64 I HN 0.279 nan 8.210 nan 0.000 0.497 65 G N 4.881 113.686 108.800 0.009 0.000 2.337 65 G HA2 0.016 3.980 3.960 0.007 0.000 0.298 65 G HA3 0.016 3.980 3.960 0.007 0.000 0.298 65 G C -1.483 173.410 174.900 -0.012 0.000 1.335 65 G CA -0.847 44.252 45.100 -0.001 0.000 0.875 65 G HN 0.504 nan 8.290 nan 0.000 0.579 66 Q N -0.191 119.613 119.800 0.006 0.000 2.286 66 Q HA 0.379 4.723 4.340 0.007 0.000 0.290 66 Q C 1.472 177.423 176.000 -0.082 0.000 1.049 66 Q CA 1.890 57.691 55.803 -0.004 0.000 0.923 66 Q CB 0.234 29.013 28.738 0.069 0.000 1.183 66 Q HN 2.368 nan 8.270 nan 0.000 0.383 67 G N 2.662 111.408 108.800 -0.089 0.000 2.162 67 G HA2 -0.301 3.663 3.960 0.007 0.000 0.260 67 G HA3 -0.301 3.663 3.960 0.007 0.000 0.260 67 G C -0.093 174.717 174.900 -0.149 0.000 0.976 67 G CA 0.735 45.749 45.100 -0.144 0.000 0.655 67 G HN 0.630 nan 8.290 nan 0.000 0.533 68 M N -1.540 118.001 119.600 -0.097 0.000 2.351 68 M HA 0.661 5.145 4.480 0.007 0.000 0.428 68 M C -0.238 176.054 176.300 -0.014 0.000 2.017 68 M CA -0.605 54.655 55.300 -0.067 0.000 1.199 68 M CB 0.397 32.956 32.600 -0.067 0.000 3.126 68 M HN 0.013 nan 8.290 nan 0.000 0.810 69 L N 0.882 122.123 121.223 0.031 0.000 2.436 69 L HA 0.255 4.599 4.340 0.007 0.000 0.265 69 L C 0.753 177.642 176.870 0.032 0.000 1.168 69 L CA -0.308 54.560 54.840 0.047 0.000 0.815 69 L CB 0.941 43.060 42.059 0.101 0.000 1.109 69 L HN 0.681 nan 8.230 nan 0.000 0.462 70 S N 0.022 115.736 115.700 0.023 0.000 2.456 70 S HA 0.217 4.691 4.470 0.007 0.000 0.224 70 S C 0.527 175.145 174.600 0.031 0.000 1.035 70 S CA 0.441 58.650 58.200 0.016 0.000 0.940 70 S CB 0.518 63.716 63.200 -0.003 0.000 0.799 70 S HN 0.873 nan 8.310 nan 0.000 0.508 71 G N -0.136 108.688 108.800 0.039 0.000 2.649 71 G HA2 0.696 4.660 3.960 0.007 0.000 0.290 71 G HA3 0.696 4.660 3.960 0.007 0.000 0.290 71 G C -2.029 172.915 174.900 0.073 0.000 1.426 71 G CA -0.156 44.981 45.100 0.063 0.000 0.794 71 G HN 0.400 nan 8.290 nan 0.000 0.483 72 A N -1.140 121.740 122.820 0.100 0.000 2.515 72 A HA 0.656 4.980 4.320 0.007 0.000 0.298 72 A C -0.974 176.680 177.584 0.116 0.000 1.059 72 A CA -0.490 51.605 52.037 0.097 0.000 0.698 72 A CB 1.316 20.400 19.000 0.139 0.000 1.289 72 A HN 1.323 nan 8.150 nan 0.000 0.404 73 C N 3.578 122.932 119.300 0.091 0.000 2.264 73 C HA 0.647 5.111 4.460 0.007 0.000 0.322 73 C C -2.400 172.653 174.990 0.106 0.000 1.210 73 C CA -1.098 57.977 59.018 0.096 0.000 1.539 73 C CB 0.578 28.326 27.740 0.014 0.000 2.167 73 C HN 0.648 nan 8.230 nan 0.000 0.463 74 P HA 0.341 nan 4.420 nan 0.000 0.279 74 P C 0.131 177.474 177.300 0.072 0.000 1.239 74 P CA 0.631 63.794 63.100 0.105 0.000 0.789 74 P CB 1.286 33.039 31.700 0.088 0.000 0.933 75 G N 2.218 111.058 108.800 0.066 0.000 2.583 75 G HA2 0.302 4.266 3.960 0.007 0.000 0.280 75 G HA3 0.302 4.266 3.960 0.007 0.000 0.280 75 G C -0.152 174.754 174.900 0.009 0.000 1.376 75 G CA -0.405 44.714 45.100 0.031 0.000 1.043 75 G HN 0.376 nan 8.290 nan 0.000 0.538 76 E N -0.575 119.616 120.200 -0.016 0.000 2.421 76 E HA 0.109 4.463 4.350 0.007 0.000 0.253 76 E C 0.669 177.227 176.600 -0.071 0.000 1.277 76 E CA -0.509 55.864 56.400 -0.043 0.000 0.968 76 E CB 0.432 30.102 29.700 -0.049 0.000 1.040 76 E HN 0.112 nan 8.360 nan 0.000 0.512 77 I N 2.125 122.616 120.570 -0.130 0.000 2.742 77 I HA -0.188 3.986 4.170 0.007 0.000 0.287 77 I C 0.824 176.833 176.117 -0.179 0.000 1.186 77 I CA 0.600 61.743 61.300 -0.262 0.000 1.417 77 I CB -1.212 36.553 38.000 -0.392 0.000 1.377 77 I HN 0.460 nan 8.210 nan 0.000 0.556 78 F N 1.709 121.563 119.950 -0.160 0.000 2.790 78 F HA -0.272 4.259 4.527 0.006 0.000 0.426 78 F C 1.305 176.822 175.800 -0.471 0.000 0.586 78 F CA 1.117 58.889 58.000 -0.380 0.000 0.989 78 F CB -2.393 36.397 39.000 -0.350 0.000 1.598 78 F HN 0.583 nan 8.300 nan 0.000 0.282 79 T N -2.223 112.264 114.554 -0.111 0.000 2.928 79 T HA 0.604 4.958 4.350 0.007 0.000 0.284 79 T C 0.382 175.041 174.700 -0.068 0.000 1.008 79 T CA 0.069 62.088 62.100 -0.135 0.000 1.057 79 T CB 2.252 71.061 68.868 -0.098 0.000 1.018 79 T HN 0.353 nan 8.240 nan 0.000 0.493 80 S N 3.056 118.729 115.700 -0.045 0.000 2.579 80 S HA 0.341 4.815 4.470 0.007 0.000 0.275 80 S C -2.191 172.421 174.600 0.019 0.000 1.345 80 S CA -1.209 57.008 58.200 0.029 0.000 1.031 80 S CB -0.279 62.959 63.200 0.063 0.000 0.892 80 S HN 0.747 nan 8.310 nan 0.000 0.529 81 P HA 0.152 nan 4.420 nan 0.000 0.271 81 P C -0.196 177.063 177.300 -0.068 0.000 1.218 81 P CA -0.275 62.813 63.100 -0.020 0.000 0.780 81 P CB 0.043 31.719 31.700 -0.039 0.000 0.901 82 T N -0.164 114.360 114.554 -0.051 0.000 2.898 82 T HA 0.192 4.546 4.350 0.007 0.000 0.301 82 T C -1.578 173.065 174.700 -0.095 0.000 1.049 82 T CA -1.462 60.604 62.100 -0.057 0.000 1.095 82 T CB -0.126 68.725 68.868 -0.029 0.000 0.976 82 T HN 0.280 nan 8.240 nan 0.000 0.539 83 P HA -0.045 nan 4.420 nan 0.000 0.225 83 P C 1.150 178.414 177.300 -0.061 0.000 1.156 83 P CA 0.811 63.840 63.100 -0.119 0.000 0.787 83 P CB -0.017 31.627 31.700 -0.093 0.000 0.802 84 D N 1.288 121.670 120.400 -0.030 0.000 2.123 84 D HA -0.212 4.432 4.640 0.007 0.000 0.196 84 D C 1.570 177.908 176.300 0.063 0.000 0.992 84 D CA 1.432 55.451 54.000 0.031 0.000 0.833 84 D CB -0.779 40.040 40.800 0.030 0.000 0.954 84 D HN 0.174 nan 8.370 nan 0.000 0.455 85 K N 0.187 120.599 120.400 0.021 0.000 2.026 85 K HA -0.021 4.303 4.320 0.007 0.000 0.208 85 K C 2.502 179.016 176.600 -0.143 0.000 1.048 85 K CA 1.214 57.512 56.287 0.019 0.000 0.929 85 K CB -0.124 32.399 32.500 0.039 0.000 0.713 85 K HN 0.233 nan 8.250 nan 0.000 0.439 86 I N 0.047 120.513 120.570 -0.175 0.000 2.226 86 I HA -0.254 3.920 4.170 0.007 0.000 0.245 86 I C 2.239 178.254 176.117 -0.170 0.000 1.100 86 I CA 1.078 62.228 61.300 -0.250 0.000 1.374 86 I CB -0.284 37.451 38.000 -0.443 0.000 1.057 86 I HN 0.065 nan 8.210 nan 0.000 0.413 87 F N 2.116 121.934 119.950 -0.220 0.000 2.084 87 F HA -0.195 4.336 4.527 0.007 0.000 0.296 87 F C 2.555 178.227 175.800 -0.215 0.000 1.111 87 F CA 1.679 59.572 58.000 -0.178 0.000 1.224 87 F CB -0.126 38.799 39.000 -0.126 0.000 0.991 87 F HN -0.075 nan 8.300 nan 0.000 0.471 88 E N -0.197 119.917 120.200 -0.144 0.000 2.110 88 E HA -0.230 4.124 4.350 0.007 0.000 0.193 88 E C 2.497 178.662 176.600 -0.726 0.000 0.988 88 E CA 1.172 57.391 56.400 -0.303 0.000 0.804 88 E CB -1.328 28.366 29.700 -0.009 0.000 0.745 88 E HN 0.530 nan 8.360 nan 0.000 0.458 89 C N 0.589 119.283 119.300 -1.011 0.000 2.432 89 C HA -0.063 4.401 4.460 0.007 0.000 0.277 89 C C 2.812 177.488 174.990 -0.523 0.000 1.249 89 C CA 1.341 59.698 59.018 -1.102 0.000 1.725 89 C CB -1.047 26.220 27.740 -0.788 0.000 2.028 89 C HN 0.479 nan 8.230 nan 0.000 0.477 90 A N -0.162 122.416 122.820 -0.404 0.000 1.933 90 A HA -0.152 4.172 4.320 0.007 0.000 0.218 90 A C 2.255 179.648 177.584 -0.319 0.000 1.175 90 A CA 2.018 53.877 52.037 -0.296 0.000 0.628 90 A CB -0.617 18.229 19.000 -0.257 0.000 0.814 90 A HN 0.683 nan 8.150 nan 0.000 0.444 91 M N -1.556 117.786 119.600 -0.430 0.000 2.254 91 M HA -0.133 4.351 4.480 0.007 0.000 0.265 91 M C 2.382 178.539 176.300 -0.240 0.000 1.066 91 M CA 1.606 56.690 55.300 -0.359 0.000 1.123 91 M CB -0.245 32.081 32.600 -0.457 0.000 1.388 91 M HN 0.552 nan 8.290 nan 0.000 0.425 92 Q N 0.906 120.560 119.800 -0.243 0.000 2.096 92 Q HA -0.135 4.209 4.340 0.007 0.000 0.204 92 Q C 1.733 177.672 176.000 -0.102 0.000 0.982 92 Q CA 2.108 57.826 55.803 -0.141 0.000 0.850 92 Q CB -0.262 28.419 28.738 -0.094 0.000 0.901 92 Q HN 0.519 nan 8.270 nan 0.000 0.422 93 V N -2.156 117.686 119.914 -0.120 0.000 3.506 93 V HA 0.136 4.260 4.120 0.007 0.000 0.263 93 V C 0.550 176.597 176.094 -0.078 0.000 1.203 93 V CA 0.332 62.585 62.300 -0.078 0.000 1.133 93 V CB -0.379 31.405 31.823 -0.066 0.000 0.802 93 V HN 0.145 nan 8.190 nan 0.000 0.459 94 D N 2.294 122.631 120.400 -0.104 0.000 2.487 94 D HA 0.209 4.853 4.640 0.007 0.000 0.243 94 D C 1.125 177.382 176.300 -0.072 0.000 1.154 94 D CA 1.186 55.128 54.000 -0.096 0.000 0.876 94 D CB 1.366 42.094 40.800 -0.119 0.000 1.161 94 D HN 0.359 nan 8.370 nan 0.000 0.478 95 G N 1.918 110.682 108.800 -0.061 0.000 3.393 95 G HA2 0.396 4.360 3.960 0.007 0.000 0.255 95 G HA3 0.396 4.360 3.960 0.007 0.000 0.255 95 G C 1.018 175.890 174.900 -0.046 0.000 1.097 95 G CA 0.231 45.303 45.100 -0.047 0.000 0.780 95 G HN 0.876 nan 8.290 nan 0.000 0.540 96 G N 0.382 109.148 108.800 -0.057 0.000 2.175 96 G HA2 -0.225 3.739 3.960 0.007 0.000 0.244 96 G HA3 -0.225 3.739 3.960 0.007 0.000 0.244 96 G C 0.803 175.669 174.900 -0.057 0.000 0.982 96 G CA 0.442 45.509 45.100 -0.054 0.000 0.641 96 G HN 0.394 nan 8.290 nan 0.000 0.527 97 E N 0.399 120.563 120.200 -0.060 0.000 2.526 97 E HA 0.447 4.801 4.350 0.007 0.000 0.208 97 E C 1.259 177.804 176.600 -0.091 0.000 0.997 97 E CA 0.865 57.227 56.400 -0.063 0.000 0.961 97 E CB 0.743 30.416 29.700 -0.045 0.000 1.030 97 E HN 1.798 nan 8.360 nan 0.000 0.483 98 G N 0.202 108.941 108.800 -0.102 0.000 2.555 98 G HA2 -0.132 3.832 3.960 0.007 0.000 0.686 98 G HA3 -0.132 3.832 3.960 0.007 0.000 0.686 98 G C -0.919 173.924 174.900 -0.095 0.000 1.275 98 G CA -0.596 44.428 45.100 -0.128 0.000 0.871 98 G HN 0.005 nan 8.290 nan 0.000 0.603 99 V N 0.667 120.527 119.914 -0.090 0.000 2.540 99 V HA 0.724 4.848 4.120 0.007 0.000 0.302 99 V C -0.052 176.027 176.094 -0.025 0.000 1.035 99 V CA -0.781 61.484 62.300 -0.059 0.000 0.873 99 V CB 1.605 33.386 31.823 -0.071 0.000 0.992 99 V HN 1.084 nan 8.190 nan 0.000 0.428 100 L N 6.079 127.299 121.223 -0.004 0.000 2.287 100 L HA 0.594 4.938 4.340 0.007 0.000 0.287 100 L C -0.707 176.189 176.870 0.043 0.000 1.022 100 L CA 0.068 54.924 54.840 0.027 0.000 0.814 100 L CB 1.127 43.197 42.059 0.019 0.000 1.217 100 L HN 0.531 nan 8.230 nan 0.000 0.420 101 L N 6.803 128.071 121.223 0.076 0.000 2.272 101 L HA 0.467 4.811 4.340 0.007 0.000 0.289 101 L C -0.469 176.398 176.870 -0.006 0.000 1.032 101 L CA -0.434 54.454 54.840 0.081 0.000 0.810 101 L CB 1.204 43.383 42.059 0.201 0.000 1.205 101 L HN 0.553 nan 8.230 nan 0.000 0.422 102 I N 5.132 125.652 120.570 -0.083 0.000 2.312 102 I HA 0.352 4.526 4.170 0.007 0.000 0.290 102 I C -0.284 175.646 176.117 -0.311 0.000 1.008 102 I CA -0.157 61.077 61.300 -0.110 0.000 1.226 102 I CB 1.163 39.146 38.000 -0.028 0.000 1.371 102 I HN 0.462 nan 8.210 nan 0.000 0.468 103 I N 6.927 127.328 120.570 -0.283 0.000 2.418 103 I HA 0.313 4.488 4.170 0.007 0.000 0.287 103 I C -0.121 175.927 176.117 -0.115 0.000 1.008 103 I CA -0.799 60.248 61.300 -0.421 0.000 1.104 103 I CB 1.279 39.036 38.000 -0.404 0.000 1.264 103 I HN 0.429 nan 8.210 nan 0.000 0.438 104 K N 3.457 123.861 120.400 0.006 0.000 2.326 104 K HA 0.111 4.435 4.320 0.007 0.000 0.275 104 K C 0.154 176.798 176.600 0.072 0.000 1.018 104 K CA -0.523 55.838 56.287 0.123 0.000 0.962 104 K CB 0.522 33.237 32.500 0.359 0.000 0.953 104 K HN 0.369 nan 8.250 nan 0.000 0.475 105 N N 2.936 121.558 118.700 -0.129 0.000 2.744 105 N HA 0.002 4.746 4.740 0.007 0.000 0.290 105 N C -1.706 173.481 175.510 -0.538 0.000 1.206 105 N CA 0.345 53.249 53.050 -0.242 0.000 1.119 105 N CB -0.360 37.991 38.487 -0.226 0.000 1.449 105 N HN 0.330 nan 8.380 nan 0.000 0.514 106 Y N -0.953 119.396 120.300 0.081 0.000 2.462 106 Y HA 0.194 4.748 4.550 0.007 0.000 0.346 106 Y C 1.912 177.864 175.900 0.087 0.000 0.976 106 Y CA -0.897 57.273 58.100 0.116 0.000 1.044 106 Y CB 1.532 40.094 38.460 0.169 0.000 1.230 106 Y HN 0.278 nan 8.280 nan 0.000 0.455 107 T N -2.189 112.498 114.554 0.221 0.000 2.746 107 T HA -0.150 4.204 4.350 0.007 0.000 0.267 107 T C 2.041 176.813 174.700 0.120 0.000 1.039 107 T CA 1.484 63.658 62.100 0.125 0.000 1.142 107 T CB -0.736 68.198 68.868 0.109 0.000 0.866 107 T HN 0.883 nan 8.240 nan 0.000 0.444 108 G N 1.484 110.367 108.800 0.138 0.000 2.440 108 G HA2 -0.192 3.773 3.960 0.007 0.000 0.218 108 G HA3 -0.192 3.773 3.960 0.007 0.000 0.218 108 G C 1.276 176.259 174.900 0.139 0.000 1.154 108 G CA 1.071 46.229 45.100 0.096 0.000 0.767 108 G HN 0.512 nan 8.290 nan 0.000 0.552 109 D N 0.232 120.765 120.400 0.221 0.000 2.144 109 D HA -0.045 4.599 4.640 0.007 0.000 0.200 109 D C 2.533 179.035 176.300 0.336 0.000 0.978 109 D CA 0.216 54.419 54.000 0.339 0.000 0.833 109 D CB -0.003 41.015 40.800 0.363 0.000 0.961 109 D HN 0.190 nan 8.370 nan 0.000 0.470 110 I N 0.344 121.026 120.570 0.186 0.000 2.142 110 I HA -0.198 3.976 4.170 0.007 0.000 0.240 110 I C 2.113 178.269 176.117 0.065 0.000 1.078 110 I CA 0.762 62.116 61.300 0.091 0.000 1.343 110 I CB -0.796 37.205 38.000 0.000 0.000 1.046 110 I HN 0.079 nan 8.210 nan 0.000 0.405 111 L N 1.089 122.340 121.223 0.046 0.000 1.990 111 L HA -0.252 4.092 4.340 0.007 0.000 0.213 111 L C 2.276 179.172 176.870 0.044 0.000 1.072 111 L CA 1.888 56.740 54.840 0.020 0.000 0.755 111 L CB -1.645 40.425 42.059 0.018 0.000 0.889 111 L HN 0.301 nan 8.230 nan 0.000 0.432 112 N N -1.038 117.700 118.700 0.064 0.000 2.106 112 N HA -0.144 4.600 4.740 0.007 0.000 0.188 112 N C 1.877 177.371 175.510 -0.026 0.000 1.029 112 N CA 1.199 54.248 53.050 -0.002 0.000 0.848 112 N CB -0.538 37.918 38.487 -0.051 0.000 1.007 112 N HN 0.218 nan 8.380 nan 0.000 0.423 113 F N 1.651 121.629 119.950 0.047 0.000 2.171 113 F HA -0.055 4.476 4.527 0.006 0.000 0.300 113 F C 2.320 178.192 175.800 0.120 0.000 1.090 113 F CA 0.942 58.986 58.000 0.073 0.000 1.293 113 F CB -0.149 38.900 39.000 0.081 0.000 1.013 113 F HN 0.100 nan 8.300 nan 0.000 0.486 114 E N -0.448 119.909 120.200 0.262 0.000 2.058 114 E HA -0.191 4.163 4.350 0.007 0.000 0.194 114 E C 2.154 178.927 176.600 0.288 0.000 0.997 114 E CA 1.904 58.467 56.400 0.273 0.000 0.801 114 E CB -0.246 29.392 29.700 -0.103 0.000 0.746 114 E HN 0.294 nan 8.360 nan 0.000 0.450 115 T N 0.728 115.360 114.554 0.130 0.000 2.652 115 T HA -0.211 4.143 4.350 0.007 0.000 0.267 115 T C 1.952 176.672 174.700 0.034 0.000 1.039 115 T CA 1.409 63.551 62.100 0.069 0.000 1.153 115 T CB -0.329 68.545 68.868 0.010 0.000 0.863 115 T HN 0.271 nan 8.240 nan 0.000 0.428 116 A N 1.306 124.141 122.820 0.025 0.000 1.877 116 A HA -0.149 4.175 4.320 0.007 0.000 0.216 116 A C 2.576 180.189 177.584 0.048 0.000 1.186 116 A CA 2.234 54.298 52.037 0.045 0.000 0.620 116 A CB -1.371 17.624 19.000 -0.009 0.000 0.822 116 A HN 0.492 nan 8.150 nan 0.000 0.443 117 T N -0.522 114.042 114.554 0.017 0.000 2.684 117 T HA -0.188 4.166 4.350 0.007 0.000 0.267 117 T C 1.850 176.241 174.700 -0.514 0.000 1.036 117 T CA 1.715 63.702 62.100 -0.189 0.000 1.148 117 T CB -0.240 68.554 68.868 -0.124 0.000 0.863 117 T HN 0.682 nan 8.240 nan 0.000 0.436 118 E N 0.410 120.340 120.200 -0.450 0.000 2.031 118 E HA -0.062 4.292 4.350 0.007 0.000 0.193 118 E C 2.232 178.715 176.600 -0.196 0.000 0.994 118 E CA 0.803 56.879 56.400 -0.540 0.000 0.800 118 E CB -0.229 29.380 29.700 -0.153 0.000 0.752 118 E HN 0.351 nan 8.360 nan 0.000 0.447 119 L N 0.647 121.830 121.223 -0.067 0.000 2.079 119 L HA -0.221 4.123 4.340 0.007 0.000 0.210 119 L C 2.441 179.416 176.870 0.176 0.000 1.081 119 L CA 0.835 55.679 54.840 0.007 0.000 0.752 119 L CB -0.186 41.785 42.059 -0.146 0.000 0.896 119 L HN 0.311 nan 8.230 nan 0.000 0.433 120 L N -1.189 120.144 121.223 0.183 0.000 2.046 120 L HA -0.301 4.043 4.340 0.007 0.000 0.208 120 L C 2.552 179.445 176.870 0.039 0.000 1.077 120 L CA 1.542 56.458 54.840 0.126 0.000 0.747 120 L CB -0.599 41.451 42.059 -0.016 0.000 0.896 120 L HN 0.368 nan 8.230 nan 0.000 0.432 121 H N -0.104 118.898 119.070 -0.114 0.000 2.321 121 H HA -0.197 4.363 4.556 0.007 0.000 0.300 121 H C 1.816 177.175 175.328 0.052 0.000 1.087 121 H CA 1.980 58.018 56.048 -0.017 0.000 1.319 121 H CB 0.075 29.852 29.762 0.025 0.000 1.379 121 H HN 0.219 nan 8.280 nan 0.000 0.501 122 D N -0.368 120.130 120.400 0.164 0.000 2.263 122 D HA -0.079 4.565 4.640 0.007 0.000 0.208 122 D C 1.319 177.649 176.300 0.050 0.000 0.971 122 D CA 1.153 55.226 54.000 0.122 0.000 0.867 122 D CB -0.085 40.797 40.800 0.137 0.000 0.929 122 D HN 0.379 nan 8.370 nan 0.000 0.492 123 S N -0.981 114.757 115.700 0.063 0.000 2.597 123 S HA 0.355 4.829 4.470 0.007 0.000 0.224 123 S C 1.510 176.104 174.600 -0.010 0.000 0.955 123 S CA 0.298 58.536 58.200 0.064 0.000 0.933 123 S CB 0.959 64.263 63.200 0.174 0.000 0.788 123 S HN 0.380 nan 8.310 nan 0.000 0.488 124 G N 0.913 109.672 108.800 -0.069 0.000 2.175 124 G HA2 -0.239 3.725 3.960 0.007 0.000 0.244 124 G HA3 -0.239 3.725 3.960 0.007 0.000 0.244 124 G C 0.041 174.875 174.900 -0.110 0.000 0.982 124 G CA -0.138 44.904 45.100 -0.096 0.000 0.641 124 G HN 0.430 nan 8.290 nan 0.000 0.527 125 V N 1.434 121.281 119.914 -0.111 0.000 2.432 125 V HA 0.411 4.535 4.120 0.007 0.000 0.275 125 V C 0.887 176.916 176.094 -0.109 0.000 1.043 125 V CA -0.424 61.805 62.300 -0.118 0.000 0.925 125 V CB 1.595 33.334 31.823 -0.139 0.000 0.985 125 V HN 0.386 nan 8.190 nan 0.000 0.466 126 K N 3.969 124.290 120.400 -0.133 0.000 2.339 126 K HA 0.549 4.873 4.320 0.007 0.000 0.286 126 K C -0.995 175.498 176.600 -0.178 0.000 1.050 126 K CA -0.072 56.100 56.287 -0.191 0.000 0.956 126 K CB 1.108 33.430 32.500 -0.296 0.000 0.990 126 K HN 0.512 nan 8.250 nan 0.000 0.475 127 V N 2.907 122.757 119.914 -0.106 0.000 3.048 127 V HA 0.538 4.662 4.120 0.007 0.000 0.303 127 V C -1.235 174.963 176.094 0.174 0.000 1.214 127 V CA -0.245 62.048 62.300 -0.011 0.000 0.984 127 V CB 2.299 34.098 31.823 -0.039 0.000 1.054 127 V HN 1.023 nan 8.190 nan 0.000 0.430 128 T N 2.508 117.168 114.554 0.176 0.000 2.645 128 T HA 0.793 5.147 4.350 0.007 0.000 0.300 128 T C -0.938 173.913 174.700 0.251 0.000 1.210 128 T CA 0.361 62.650 62.100 0.315 0.000 1.034 128 T CB 1.915 71.015 68.868 0.386 0.000 1.537 128 T HN 1.435 nan 8.240 nan 0.000 0.492 129 T N -0.756 113.991 114.554 0.322 0.000 2.909 129 T HA 0.746 5.100 4.350 0.007 0.000 0.299 129 T C -1.420 173.470 174.700 0.318 0.000 1.073 129 T CA -0.626 61.669 62.100 0.325 0.000 0.999 129 T CB 1.395 70.543 68.868 0.468 0.000 1.098 129 T HN 0.455 nan 8.240 nan 0.000 0.477 130 V N 2.493 122.542 119.914 0.224 0.000 2.444 130 V HA 0.530 4.654 4.120 0.007 0.000 0.294 130 V C -0.244 175.987 176.094 0.229 0.000 1.022 130 V CA -0.820 61.615 62.300 0.225 0.000 0.850 130 V CB 1.746 33.620 31.823 0.085 0.000 0.992 130 V HN 0.915 nan 8.190 nan 0.000 0.426 131 V N 6.110 126.226 119.914 0.337 0.000 2.407 131 V HA 0.419 4.543 4.120 0.007 0.000 0.278 131 V C -0.036 176.118 176.094 0.099 0.000 1.037 131 V CA -0.480 61.904 62.300 0.140 0.000 0.900 131 V CB 1.567 33.419 31.823 0.048 0.000 0.983 131 V HN 0.570 nan 8.190 nan 0.000 0.459 132 I N 5.656 126.250 120.570 0.039 0.000 2.325 132 I HA 0.378 4.552 4.170 0.007 0.000 0.291 132 I C 0.065 176.167 176.117 -0.025 0.000 1.019 132 I CA -0.387 60.925 61.300 0.021 0.000 1.302 132 I CB 1.250 39.267 38.000 0.028 0.000 1.401 132 I HN 0.755 nan 8.210 nan 0.000 0.485 133 D N 4.532 124.915 120.400 -0.029 0.000 2.879 133 D HA 0.039 4.683 4.640 0.007 0.000 0.351 133 D C 0.368 176.605 176.300 -0.105 0.000 1.239 133 D CA -0.387 53.568 54.000 -0.074 0.000 0.771 133 D CB 0.106 40.889 40.800 -0.028 0.000 1.176 133 D HN 0.478 nan 8.370 nan 0.000 0.496 134 D N -1.237 119.101 120.400 -0.103 0.000 2.347 134 D HA -0.111 4.533 4.640 0.007 0.000 0.215 134 D C 0.042 176.263 176.300 -0.131 0.000 0.976 134 D CA -0.049 53.879 54.000 -0.120 0.000 0.884 134 D CB 0.142 40.891 40.800 -0.085 0.000 0.915 134 D HN 0.185 nan 8.370 nan 0.000 0.526 135 D N 1.328 121.640 120.400 -0.148 0.000 2.339 135 D HA -0.001 4.643 4.640 0.007 0.000 0.256 135 D C 1.536 177.716 176.300 -0.200 0.000 1.214 135 D CA -0.296 53.613 54.000 -0.152 0.000 0.877 135 D CB 1.799 42.512 40.800 -0.146 0.000 1.111 135 D HN -0.036 nan 8.370 nan 0.000 0.478 136 V N 2.596 122.407 119.914 -0.172 0.000 3.406 136 V HA 0.148 4.272 4.120 0.007 0.000 0.263 136 V C 1.828 177.808 176.094 -0.190 0.000 1.172 136 V CA 1.072 63.259 62.300 -0.188 0.000 1.140 136 V CB -0.315 31.441 31.823 -0.111 0.000 0.784 136 V HN 0.481 nan 8.190 nan 0.000 0.467 137 A N 0.725 123.432 122.820 -0.188 0.000 1.873 137 A HA 0.211 4.535 4.320 0.007 0.000 0.215 137 A C 1.192 178.691 177.584 -0.142 0.000 1.186 137 A CA 1.927 53.859 52.037 -0.175 0.000 0.616 137 A CB -0.334 18.532 19.000 -0.223 0.000 0.823 137 A HN 0.684 nan 8.150 nan 0.000 0.442 138 V N -0.074 119.748 119.914 -0.155 0.000 2.623 138 V HA 0.305 4.429 4.120 0.007 0.000 0.304 138 V C -0.398 175.614 176.094 -0.138 0.000 1.054 138 V CA -0.959 61.265 62.300 -0.127 0.000 0.882 138 V CB 1.804 33.555 31.823 -0.119 0.000 1.002 138 V HN 0.390 nan 8.190 nan 0.000 0.424 139 K N 2.582 122.917 120.400 -0.108 0.000 2.234 139 K HA 0.316 4.640 4.320 0.007 0.000 0.282 139 K C -0.488 176.073 176.600 -0.065 0.000 1.039 139 K CA -0.136 56.102 56.287 -0.081 0.000 0.928 139 K CB 0.478 32.958 32.500 -0.035 0.000 1.039 139 K HN 0.814 nan 8.250 nan 0.000 0.470 140 D N 1.487 121.851 120.400 -0.060 0.000 2.718 140 D HA -0.158 4.486 4.640 0.007 0.000 0.242 140 D C -0.219 176.038 176.300 -0.071 0.000 1.123 140 D CA 0.735 54.702 54.000 -0.055 0.000 0.690 140 D CB -1.057 39.719 40.800 -0.041 0.000 1.059 140 D HN 0.452 nan 8.370 nan 0.000 0.429 141 S N -0.913 114.736 115.700 -0.085 0.000 2.634 141 S HA 0.249 4.723 4.470 0.007 0.000 0.254 141 S C 2.133 176.645 174.600 -0.147 0.000 1.299 141 S CA -0.527 57.606 58.200 -0.111 0.000 0.974 141 S CB 0.578 63.721 63.200 -0.096 0.000 1.001 141 S HN 0.325 nan 8.310 nan 0.000 0.584 142 L N 0.048 121.108 121.223 -0.272 0.000 1.991 142 L HA -0.195 4.149 4.340 0.007 0.000 0.221 142 L C 0.956 177.584 176.870 -0.404 0.000 1.079 142 L CA 1.946 56.485 54.840 -0.501 0.000 0.778 142 L CB -0.596 40.871 42.059 -0.986 0.000 0.893 142 L HN 0.757 nan 8.230 nan 0.000 0.437 143 Y N -1.416 118.945 120.300 0.102 0.000 2.751 143 Y HA 0.267 4.820 4.550 0.006 0.000 0.289 143 Y C 0.045 176.042 175.900 0.162 0.000 1.110 143 Y CA -0.583 57.606 58.100 0.148 0.000 1.251 143 Y CB 0.491 39.076 38.460 0.208 0.000 1.178 143 Y HN -0.047 nan 8.280 nan 0.000 0.540 144 T N 0.890 115.524 114.554 0.132 0.000 2.956 144 T HA 0.662 5.016 4.350 0.007 0.000 0.312 144 T C -0.756 173.934 174.700 -0.016 0.000 1.151 144 T CA -0.778 61.336 62.100 0.024 0.000 1.024 144 T CB 1.765 70.578 68.868 -0.093 0.000 1.140 144 T HN 0.166 nan 8.240 nan 0.000 0.473 145 A N 1.966 124.769 122.820 -0.029 0.000 2.253 145 A HA 0.879 5.203 4.320 0.007 0.000 0.316 145 A C 0.943 178.502 177.584 -0.042 0.000 1.327 145 A CA 0.407 52.423 52.037 -0.034 0.000 0.917 145 A CB -0.369 18.612 19.000 -0.032 0.000 1.162 145 A HN 1.678 nan 8.150 nan 0.000 0.535 146 G N 2.322 111.107 108.800 -0.025 0.000 2.475 146 G HA2 -0.130 3.834 3.960 0.007 0.000 0.223 146 G HA3 -0.130 3.834 3.960 0.007 0.000 0.223 146 G C -0.241 174.629 174.900 -0.050 0.000 1.201 146 G CA -0.319 44.795 45.100 0.023 0.000 0.962 146 G HN 0.923 nan 8.290 nan 0.000 0.586 147 R N 0.719 121.170 120.500 -0.081 0.000 2.460 147 R HA 0.550 4.894 4.340 0.007 0.000 0.303 147 R C 0.693 176.852 176.300 -0.235 0.000 0.968 147 R CA -0.773 55.203 56.100 -0.206 0.000 0.889 147 R CB 1.278 31.360 30.300 -0.362 0.000 1.123 147 R HN 0.577 nan 8.270 nan 0.000 0.455 148 R N 0.349 120.691 120.500 -0.263 0.000 2.784 148 R HA 0.153 4.497 4.340 0.007 0.000 0.266 148 R C 0.463 176.591 176.300 -0.288 0.000 1.044 148 R CA 0.011 55.882 56.100 -0.382 0.000 1.151 148 R CB 0.332 30.512 30.300 -0.200 0.000 1.037 148 R HN 0.667 nan 8.270 nan 0.000 0.478 149 G N 0.547 109.157 108.800 -0.318 0.000 2.422 149 G HA2 0.484 4.448 3.960 0.007 0.000 0.317 149 G HA3 0.484 4.448 3.960 0.007 0.000 0.317 149 G C -0.174 174.785 174.900 0.097 0.000 1.210 149 G CA -0.513 44.548 45.100 -0.064 0.000 0.930 149 G HN 0.461 nan 8.290 nan 0.000 0.468 150 V N 0.217 120.154 119.914 0.039 0.000 5.269 150 V HA 0.829 4.953 4.120 0.007 0.000 0.294 150 V C 1.958 178.074 176.094 0.037 0.000 1.520 150 V CA 0.182 62.506 62.300 0.039 0.000 0.796 150 V CB 0.552 32.373 31.823 -0.003 0.000 1.354 150 V HN 0.884 nan 8.190 nan 0.000 0.438 151 A N 0.044 122.885 122.820 0.035 0.000 2.084 151 A HA -0.201 4.123 4.320 0.007 0.000 0.221 151 A C 1.783 179.384 177.584 0.028 0.000 1.161 151 A CA 2.517 54.585 52.037 0.052 0.000 0.653 151 A CB -1.455 17.590 19.000 0.076 0.000 0.802 151 A HN 0.936 nan 8.150 nan 0.000 0.457 152 N N -0.157 118.550 118.700 0.013 0.000 2.381 152 N HA -0.099 4.645 4.740 0.007 0.000 0.182 152 N C 1.509 177.021 175.510 0.004 0.000 1.025 152 N CA 1.691 54.741 53.050 0.001 0.000 0.888 152 N CB -0.462 38.014 38.487 -0.019 0.000 0.965 152 N HN 0.471 nan 8.380 nan 0.000 0.438 153 T N -0.788 113.776 114.554 0.016 0.000 2.737 153 T HA -0.131 4.223 4.350 0.007 0.000 0.269 153 T C 1.942 176.624 174.700 -0.030 0.000 1.040 153 T CA 1.447 63.562 62.100 0.026 0.000 1.142 153 T CB -0.424 68.492 68.868 0.080 0.000 0.861 153 T HN 0.025 nan 8.240 nan 0.000 0.456 154 V N 1.575 121.437 119.914 -0.087 0.000 2.307 154 V HA -0.107 4.017 4.120 0.007 0.000 0.245 154 V C 2.540 178.559 176.094 -0.124 0.000 1.045 154 V CA 1.411 63.558 62.300 -0.255 0.000 1.024 154 V CB -0.819 30.852 31.823 -0.253 0.000 0.651 154 V HN 0.442 nan 8.190 nan 0.000 0.449 155 L N -0.630 120.596 121.223 0.004 0.000 2.042 155 L HA -0.193 4.152 4.340 0.007 0.000 0.210 155 L C 2.408 179.349 176.870 0.117 0.000 1.076 155 L CA 1.740 56.665 54.840 0.142 0.000 0.749 155 L CB -0.566 41.540 42.059 0.078 0.000 0.893 155 L HN 0.273 nan 8.230 nan 0.000 0.432 156 I N -0.350 120.246 120.570 0.043 0.000 2.252 156 I HA -0.239 3.935 4.170 0.007 0.000 0.245 156 I C 2.470 178.599 176.117 0.019 0.000 1.102 156 I CA 1.145 62.468 61.300 0.038 0.000 1.385 156 I CB -0.229 37.786 38.000 0.025 0.000 1.064 156 I HN 0.229 nan 8.210 nan 0.000 0.414 157 E N 0.709 120.899 120.200 -0.017 0.000 2.085 157 E HA -0.319 4.036 4.350 0.007 0.000 0.194 157 E C 2.057 178.618 176.600 -0.064 0.000 0.994 157 E CA 1.490 57.866 56.400 -0.040 0.000 0.801 157 E CB -0.036 29.620 29.700 -0.073 0.000 0.743 157 E HN 0.238 nan 8.360 nan 0.000 0.453 158 K N 1.157 121.506 120.400 -0.085 0.000 2.026 158 K HA -0.135 4.189 4.320 0.007 0.000 0.208 158 K C 1.893 178.472 176.600 -0.035 0.000 1.048 158 K CA 1.220 57.435 56.287 -0.119 0.000 0.929 158 K CB -0.313 32.069 32.500 -0.198 0.000 0.713 158 K HN 0.058 nan 8.250 nan 0.000 0.439 159 L N 0.042 121.309 121.223 0.074 0.000 2.056 159 L HA -0.109 4.235 4.340 0.007 0.000 0.207 159 L C 2.283 179.179 176.870 0.043 0.000 1.078 159 L CA 0.784 55.686 54.840 0.102 0.000 0.749 159 L CB -0.339 41.813 42.059 0.156 0.000 0.901 159 L HN 0.001 nan 8.230 nan 0.000 0.433 160 V N -0.042 119.887 119.914 0.025 0.000 2.548 160 V HA -0.110 4.014 4.120 0.007 0.000 0.249 160 V C 2.620 178.710 176.094 -0.007 0.000 1.055 160 V CA 1.638 63.944 62.300 0.010 0.000 1.065 160 V CB -1.168 30.661 31.823 0.010 0.000 0.681 160 V HN 0.542 nan 8.190 nan 0.000 0.462 161 G N 0.259 109.045 108.800 -0.023 0.000 2.476 161 G HA2 -0.278 3.686 3.960 0.007 0.000 0.218 161 G HA3 -0.278 3.686 3.960 0.007 0.000 0.218 161 G C 1.756 176.626 174.900 -0.050 0.000 1.164 161 G CA 1.202 46.275 45.100 -0.045 0.000 0.768 161 G HN 0.604 nan 8.290 nan 0.000 0.560 162 A N 0.946 123.735 122.820 -0.053 0.000 1.930 162 A HA 0.330 4.654 4.320 0.007 0.000 0.217 162 A C 2.806 180.381 177.584 -0.015 0.000 1.175 162 A CA 2.141 54.152 52.037 -0.044 0.000 0.627 162 A CB -0.690 18.291 19.000 -0.033 0.000 0.815 162 A HN 0.795 nan 8.150 nan 0.000 0.443 163 A N 0.004 122.823 122.820 -0.001 0.000 1.877 163 A HA 0.163 4.487 4.320 0.007 0.000 0.216 163 A C 2.523 180.106 177.584 -0.002 0.000 1.186 163 A CA 2.103 54.142 52.037 0.005 0.000 0.620 163 A CB -1.067 17.939 19.000 0.011 0.000 0.822 163 A HN 1.023 nan 8.150 nan 0.000 0.443 164 A N -0.285 122.530 122.820 -0.008 0.000 1.877 164 A HA -0.164 4.160 4.320 0.007 0.000 0.216 164 A C 1.981 179.557 177.584 -0.013 0.000 1.186 164 A CA 2.173 54.203 52.037 -0.011 0.000 0.620 164 A CB -0.537 18.455 19.000 -0.014 0.000 0.822 164 A HN 0.554 nan 8.150 nan 0.000 0.443 165 E N 0.194 120.382 120.200 -0.019 0.000 2.153 165 E HA -0.207 4.147 4.350 0.007 0.000 0.194 165 E C 2.086 178.679 176.600 -0.011 0.000 0.988 165 E CA 1.533 57.922 56.400 -0.020 0.000 0.811 165 E CB -0.265 29.414 29.700 -0.034 0.000 0.746 165 E HN 0.618 nan 8.360 nan 0.000 0.466 166 R N -1.011 119.484 120.500 -0.008 0.000 2.148 166 R HA -0.044 4.300 4.340 0.007 0.000 0.227 166 R C 1.035 177.336 176.300 0.001 0.000 1.103 166 R CA 1.474 57.574 56.100 -0.000 0.000 0.983 166 R CB -0.037 30.266 30.300 0.005 0.000 0.874 166 R HN 0.283 nan 8.270 nan 0.000 0.451 167 G N 0.377 109.176 108.800 -0.002 0.000 2.227 167 G HA2 -0.162 3.802 3.960 0.007 0.000 0.168 167 G HA3 -0.162 3.802 3.960 0.007 0.000 0.168 167 G C -0.840 174.059 174.900 -0.000 0.000 1.006 167 G CA -0.077 45.022 45.100 -0.002 0.000 0.684 167 G HN 0.384 nan 8.290 nan 0.000 0.489 168 D N 1.691 122.092 120.400 0.002 0.000 2.443 168 D HA 0.422 5.066 4.640 0.007 0.000 0.234 168 D C 1.398 177.699 176.300 0.002 0.000 1.172 168 D CA 1.005 55.008 54.000 0.004 0.000 0.878 168 D CB 0.986 41.790 40.800 0.006 0.000 1.204 168 D HN 0.591 nan 8.370 nan 0.000 0.453 169 S N 0.671 116.376 115.700 0.007 0.000 2.624 169 S HA 0.090 4.565 4.470 0.007 0.000 0.263 169 S C 1.175 175.781 174.600 0.010 0.000 1.287 169 S CA -0.861 57.344 58.200 0.009 0.000 0.990 169 S CB 0.851 64.064 63.200 0.022 0.000 0.950 169 S HN 0.412 nan 8.310 nan 0.000 0.561 170 L N 0.714 121.938 121.223 0.001 0.000 2.013 170 L HA -0.128 4.216 4.340 0.007 0.000 0.212 170 L C 1.918 178.818 176.870 0.050 0.000 1.073 170 L CA 2.112 56.951 54.840 -0.001 0.000 0.753 170 L CB -1.128 40.887 42.059 -0.073 0.000 0.890 170 L HN 0.774 nan 8.230 nan 0.000 0.432 171 D N -0.278 120.181 120.400 0.099 0.000 2.117 171 D HA -0.178 4.466 4.640 0.007 0.000 0.197 171 D C 2.115 178.436 176.300 0.036 0.000 0.987 171 D CA 1.610 55.671 54.000 0.102 0.000 0.829 171 D CB -0.066 40.800 40.800 0.111 0.000 0.961 171 D HN 0.538 nan 8.370 nan 0.000 0.460 172 A N 0.569 123.406 122.820 0.027 0.000 1.902 172 A HA -0.170 4.154 4.320 0.007 0.000 0.217 172 A C 2.589 180.175 177.584 0.004 0.000 1.181 172 A CA 1.210 53.254 52.037 0.011 0.000 0.623 172 A CB -0.858 18.150 19.000 0.012 0.000 0.818 172 A HN 0.337 nan 8.150 nan 0.000 0.443 173 C N -1.029 118.274 119.300 0.006 0.000 2.440 173 C HA 0.095 4.559 4.460 0.007 0.000 0.278 173 C C 3.293 178.279 174.990 -0.007 0.000 1.295 173 C CA 0.696 59.715 59.018 0.002 0.000 1.738 173 C CB -1.319 26.422 27.740 0.003 0.000 1.987 173 C HN 0.701 nan 8.230 nan 0.000 0.492 174 A N 0.414 123.229 122.820 -0.008 0.000 1.898 174 A HA -0.183 4.141 4.320 0.007 0.000 0.216 174 A C 1.999 179.528 177.584 -0.091 0.000 1.181 174 A CA 1.679 53.692 52.037 -0.039 0.000 0.620 174 A CB -0.566 18.422 19.000 -0.020 0.000 0.819 174 A HN 0.640 nan 8.150 nan 0.000 0.442 175 E N -0.791 119.365 120.200 -0.073 0.000 2.110 175 E HA -0.175 4.179 4.350 0.007 0.000 0.193 175 E C 1.893 178.460 176.600 -0.056 0.000 0.988 175 E CA 1.163 57.513 56.400 -0.083 0.000 0.804 175 E CB -0.191 29.478 29.700 -0.052 0.000 0.745 175 E HN 0.501 nan 8.360 nan 0.000 0.458 176 L N 0.210 121.415 121.223 -0.030 0.000 1.994 176 L HA -0.062 4.282 4.340 0.007 0.000 0.208 176 L C 2.163 179.026 176.870 -0.013 0.000 1.071 176 L CA 2.404 57.237 54.840 -0.011 0.000 0.745 176 L CB -1.093 40.968 42.059 0.003 0.000 0.892 176 L HN 0.146 nan 8.230 nan 0.000 0.431 177 G N -0.737 108.053 108.800 -0.017 0.000 2.476 177 G HA2 -0.314 3.650 3.960 0.007 0.000 0.218 177 G HA3 -0.314 3.650 3.960 0.007 0.000 0.218 177 G C 1.769 176.660 174.900 -0.014 0.000 1.164 177 G CA 1.049 46.144 45.100 -0.009 0.000 0.768 177 G HN 0.432 nan 8.290 nan 0.000 0.560 178 R N 0.055 120.519 120.500 -0.060 0.000 2.075 178 R HA 0.045 4.389 4.340 0.007 0.000 0.232 178 R C 2.565 178.858 176.300 -0.012 0.000 1.126 178 R CA 1.207 57.270 56.100 -0.061 0.000 0.963 178 R CB -0.258 29.900 30.300 -0.236 0.000 0.858 178 R HN 0.293 nan 8.270 nan 0.000 0.435 179 K N 1.275 121.661 120.400 -0.023 0.000 2.026 179 K HA -0.139 4.185 4.320 0.007 0.000 0.208 179 K C 2.012 178.613 176.600 0.001 0.000 1.048 179 K CA 1.310 57.594 56.287 -0.005 0.000 0.929 179 K CB -0.068 32.428 32.500 -0.006 0.000 0.713 179 K HN 0.143 nan 8.250 nan 0.000 0.439 180 L N 0.919 122.143 121.223 0.001 0.000 2.083 180 L HA -0.185 4.159 4.340 0.007 0.000 0.209 180 L C 2.321 179.180 176.870 -0.018 0.000 1.083 180 L CA 1.368 56.207 54.840 -0.002 0.000 0.752 180 L CB -0.602 41.464 42.059 0.010 0.000 0.899 180 L HN 0.310 nan 8.230 nan 0.000 0.433 181 N N 0.296 118.995 118.700 -0.002 0.000 2.272 181 N HA -0.197 4.547 4.740 0.007 0.000 0.185 181 N C 1.496 176.988 175.510 -0.030 0.000 1.014 181 N CA 1.069 54.115 53.050 -0.005 0.000 0.870 181 N CB -0.028 38.486 38.487 0.046 0.000 0.975 181 N HN 0.200 nan 8.380 nan 0.000 0.433 182 N N -0.017 118.678 118.700 -0.009 0.000 2.521 182 N HA 0.009 4.753 4.740 0.007 0.000 0.188 182 N C 0.149 175.626 175.510 -0.056 0.000 1.146 182 N CA 0.535 53.580 53.050 -0.008 0.000 0.893 182 N CB 0.291 38.797 38.487 0.032 0.000 0.975 182 N HN 0.567 nan 8.380 nan 0.000 0.451 183 Q N -0.998 118.746 119.800 -0.094 0.000 2.127 183 Q HA 0.292 4.636 4.340 0.007 0.000 0.222 183 Q C 0.330 176.217 176.000 -0.188 0.000 0.794 183 Q CA -0.281 55.480 55.803 -0.070 0.000 1.010 183 Q CB 1.586 30.333 28.738 0.015 0.000 1.170 183 Q HN 0.038 nan 8.270 nan 0.000 0.479 184 G N 0.372 108.960 108.800 -0.353 0.000 2.416 184 G HA2 0.558 4.522 3.960 0.007 0.000 0.329 184 G HA3 0.558 4.522 3.960 0.007 0.000 0.329 184 G C -1.038 173.542 174.900 -0.533 0.000 1.173 184 G CA -0.213 44.715 45.100 -0.285 0.000 0.929 184 G HN 0.144 nan 8.290 nan 0.000 0.475 185 H N 0.395 119.445 119.070 -0.033 0.000 2.771 185 H HA 0.579 5.139 4.556 0.006 0.000 0.361 185 H C -0.881 174.416 175.328 -0.052 0.000 1.108 185 H CA -0.636 55.379 56.048 -0.055 0.000 1.201 185 H CB 2.338 32.060 29.762 -0.066 0.000 1.681 185 H HN 0.473 nan 8.280 nan 0.000 0.534 186 S N 2.288 118.005 115.700 0.029 0.000 2.595 186 S HA 0.656 5.130 4.470 0.007 0.000 0.281 186 S C -0.562 174.003 174.600 -0.059 0.000 1.117 186 S CA -0.738 57.458 58.200 -0.007 0.000 0.873 186 S CB 2.537 65.723 63.200 -0.023 0.000 1.108 186 S HN 0.599 nan 8.310 nan 0.000 0.477 187 I N 0.282 120.805 120.570 -0.078 0.000 2.918 187 I HA 0.730 4.904 4.170 0.007 0.000 0.301 187 I C -0.980 175.024 176.117 -0.189 0.000 1.312 187 I CA -0.315 60.885 61.300 -0.167 0.000 1.007 187 I CB 2.136 40.008 38.000 -0.213 0.000 1.281 187 I HN 0.857 nan 8.210 nan 0.000 0.440 188 G N 5.073 113.710 108.800 -0.272 0.000 2.660 188 G HA2 0.718 4.683 3.960 0.007 0.000 0.294 188 G HA3 0.718 4.683 3.960 0.007 0.000 0.294 188 G C -1.772 172.915 174.900 -0.354 0.000 1.369 188 G CA -0.555 44.374 45.100 -0.285 0.000 0.912 188 G HN 0.695 nan 8.290 nan 0.000 0.479 189 I N -1.738 118.604 120.570 -0.379 0.000 2.934 189 I HA 0.955 5.129 4.170 0.007 0.000 0.306 189 I C -0.266 175.770 176.117 -0.134 0.000 1.110 189 I CA -1.781 59.370 61.300 -0.249 0.000 1.019 189 I CB 2.265 40.146 38.000 -0.198 0.000 1.227 189 I HN 0.856 nan 8.210 nan 0.000 0.434 190 A N 4.585 127.405 122.820 -0.000 0.000 2.374 190 A HA 0.776 5.100 4.320 0.007 0.000 0.305 190 A C -0.080 177.539 177.584 0.059 0.000 1.053 190 A CA -0.553 51.523 52.037 0.064 0.000 0.726 190 A CB 1.128 20.247 19.000 0.198 0.000 1.229 190 A HN 0.921 nan 8.150 nan 0.000 0.431 191 L N 1.798 123.016 121.223 -0.009 0.000 2.529 191 L HA 0.381 4.725 4.340 0.007 0.000 0.223 191 L C 1.122 177.961 176.870 -0.051 0.000 1.113 191 L CA 0.917 55.716 54.840 -0.070 0.000 0.861 191 L CB 0.406 42.350 42.059 -0.191 0.000 1.012 191 L HN 0.825 nan 8.230 nan 0.000 0.461 192 G N -0.574 108.191 108.800 -0.058 0.000 2.752 192 G HA2 0.587 4.551 3.960 0.007 0.000 0.298 192 G HA3 0.587 4.551 3.960 0.007 0.000 0.298 192 G C -1.129 173.636 174.900 -0.225 0.000 1.434 192 G CA -0.145 44.871 45.100 -0.140 0.000 1.004 192 G HN 0.006 nan 8.290 nan 0.000 0.560 193 A N 0.216 122.728 122.820 -0.513 0.000 2.448 193 A HA 0.529 4.853 4.320 0.007 0.000 0.239 193 A C 1.481 178.930 177.584 -0.224 0.000 1.080 193 A CA 0.415 52.077 52.037 -0.625 0.000 0.779 193 A CB -0.421 17.919 19.000 -1.099 0.000 1.026 193 A HN 2.211 nan 8.150 nan 0.000 0.499 194 C N -0.097 119.158 119.300 -0.076 0.000 2.641 194 C HA 0.796 5.261 4.460 0.007 0.000 0.318 194 C C 0.786 175.783 174.990 0.011 0.000 1.490 194 C CA -0.136 58.894 59.018 0.020 0.000 2.260 194 C CB -0.140 27.686 27.740 0.143 0.000 2.103 194 C HN 0.870 nan 8.230 nan 0.000 0.641 204 F N 0.644 120.624 119.950 0.049 0.000 2.692 204 F HA 0.909 5.440 4.527 0.007 0.000 0.320 204 F C -0.758 175.059 175.800 0.028 0.000 1.123 204 F CA -0.546 57.475 58.000 0.035 0.000 0.961 204 F CB 1.465 40.482 39.000 0.028 0.000 1.383 204 F HN 0.012 nan 8.300 nan 0.000 0.483 205 T N 2.383 117.088 114.554 0.252 0.000 2.841 205 T HA 0.680 5.034 4.350 0.007 0.000 0.285 205 T C -1.163 173.642 174.700 0.175 0.000 0.991 205 T CA -0.466 61.695 62.100 0.102 0.000 0.966 205 T CB 0.727 69.639 68.868 0.073 0.000 0.962 205 T HN 0.643 nan 8.240 nan 0.000 0.438 206 L N 3.108 124.387 121.223 0.092 0.000 2.330 206 L HA 0.833 5.177 4.340 0.007 0.000 0.271 206 L C 0.642 177.551 176.870 0.064 0.000 1.013 206 L CA -1.232 53.676 54.840 0.113 0.000 0.816 206 L CB 1.680 43.807 42.059 0.113 0.000 1.287 206 L HN 0.684 nan 8.230 nan 0.000 0.435 207 A N 0.777 123.638 122.820 0.069 0.000 2.296 207 A HA 0.292 4.616 4.320 0.007 0.000 0.264 207 A C -0.573 177.041 177.584 0.049 0.000 1.097 207 A CA -0.622 51.446 52.037 0.052 0.000 0.811 207 A CB 0.140 19.172 19.000 0.053 0.000 1.072 207 A HN 0.745 nan 8.150 nan 0.000 0.495 208 D N 1.400 121.826 120.400 0.043 0.000 2.389 208 D HA 0.071 4.715 4.640 0.007 0.000 0.247 208 D C -0.224 176.118 176.300 0.070 0.000 1.128 208 D CA -0.042 53.983 54.000 0.043 0.000 0.884 208 D CB 0.342 41.164 40.800 0.037 0.000 1.194 208 D HN 0.535 nan 8.370 nan 0.000 0.441 209 N N 0.566 119.317 118.700 0.084 0.000 2.708 209 N HA -0.230 4.514 4.740 0.007 0.000 0.251 209 N C -0.165 175.458 175.510 0.188 0.000 1.123 209 N CA 1.035 54.187 53.050 0.170 0.000 0.739 209 N CB -0.809 37.791 38.487 0.190 0.000 1.113 209 N HN 0.694 nan 8.380 nan 0.000 0.561 210 E N 0.375 120.650 120.200 0.124 0.000 2.202 210 E HA 0.565 4.919 4.350 0.007 0.000 0.272 210 E C 0.117 176.795 176.600 0.129 0.000 0.951 210 E CA -0.669 55.810 56.400 0.131 0.000 0.813 210 E CB 0.984 30.744 29.700 0.100 0.000 1.151 210 E HN 0.270 nan 8.360 nan 0.000 0.398 211 M N 0.973 120.670 119.600 0.162 0.000 2.644 211 M HA 0.546 5.030 4.480 0.007 0.000 0.304 211 M C -0.851 175.555 176.300 0.175 0.000 1.215 211 M CA -1.036 54.362 55.300 0.163 0.000 0.871 211 M CB 1.999 34.724 32.600 0.209 0.000 1.740 211 M HN 0.187 nan 8.290 nan 0.000 0.464 212 E N 1.689 121.994 120.200 0.175 0.000 2.044 212 E HA 0.339 4.693 4.350 0.007 0.000 0.282 212 E C -2.004 174.664 176.600 0.114 0.000 1.031 212 E CA -0.258 56.212 56.400 0.117 0.000 0.824 212 E CB 0.553 30.288 29.700 0.058 0.000 1.076 212 E HN 0.531 nan 8.360 nan 0.000 0.395 213 F N 4.060 123.995 119.950 -0.025 0.000 2.424 213 F HA 0.454 4.985 4.527 0.006 0.000 0.356 213 F C 1.129 176.891 175.800 -0.063 0.000 1.110 213 F CA 0.289 58.269 58.000 -0.034 0.000 1.161 213 F CB 0.895 39.887 39.000 -0.013 0.000 1.115 213 F HN 0.606 nan 8.300 nan 0.000 0.507 214 G N 4.449 112.864 108.800 -0.642 0.000 2.248 214 G HA2 -0.181 3.783 3.960 0.007 0.000 0.263 214 G HA3 -0.181 3.783 3.960 0.007 0.000 0.263 214 G C -0.375 174.370 174.900 -0.260 0.000 1.082 214 G CA 0.010 44.829 45.100 -0.469 0.000 0.863 214 G HN 0.898 nan 8.290 nan 0.000 0.495 215 V N 0.298 120.084 119.914 -0.213 0.000 2.924 215 V HA 0.688 4.812 4.120 0.007 0.000 0.305 215 V C 1.390 177.405 176.094 -0.132 0.000 1.073 215 V CA 0.819 63.029 62.300 -0.149 0.000 1.098 215 V CB 1.268 33.050 31.823 -0.069 0.000 1.000 215 V HN 1.124 nan 8.190 nan 0.000 0.484 216 G N 3.868 112.601 108.800 -0.112 0.000 2.562 216 G HA2 0.381 4.345 3.960 0.007 0.000 0.275 216 G HA3 0.381 4.345 3.960 0.007 0.000 0.275 216 G C 0.612 175.439 174.900 -0.122 0.000 1.196 216 G CA -0.092 44.949 45.100 -0.097 0.000 0.908 216 G HN 1.126 nan 8.290 nan 0.000 0.524 217 I N -3.093 117.344 120.570 -0.221 0.000 3.419 217 I HA 0.207 4.381 4.170 0.007 0.000 0.286 217 I C 1.100 176.945 176.117 -0.454 0.000 1.268 217 I CA 0.351 61.486 61.300 -0.275 0.000 1.414 217 I CB -0.133 37.712 38.000 -0.258 0.000 1.074 217 I HN 0.461 nan 8.210 nan 0.000 0.457 218 H N 1.560 120.407 119.070 -0.371 0.000 2.507 218 H HA 0.418 4.978 4.556 0.007 0.000 0.294 218 H C 1.467 176.541 175.328 -0.423 0.000 1.064 218 H CA 0.180 55.713 56.048 -0.859 0.000 1.138 218 H CB 0.483 29.836 29.762 -0.681 0.000 1.515 218 H HN 0.517 nan 8.280 nan 0.000 0.547 219 G N 1.138 109.899 108.800 -0.065 0.000 2.162 219 G HA2 -0.337 3.627 3.960 0.007 0.000 0.260 219 G HA3 -0.337 3.627 3.960 0.007 0.000 0.260 219 G C -0.018 174.911 174.900 0.049 0.000 0.976 219 G CA -0.012 45.185 45.100 0.161 0.000 0.655 219 G HN 0.441 nan 8.290 nan 0.000 0.533 220 E N 1.316 121.499 120.200 -0.029 0.000 2.442 220 E HA 0.385 4.739 4.350 0.007 0.000 0.262 220 E C -1.792 174.665 176.600 -0.238 0.000 1.004 220 E CA -0.842 55.480 56.400 -0.130 0.000 0.928 220 E CB 0.342 29.976 29.700 -0.110 0.000 0.937 220 E HN 0.275 nan 8.360 nan 0.000 0.446 221 P HA -0.011 nan 4.420 nan 0.000 0.269 221 P C 0.107 177.266 177.300 -0.235 0.000 1.211 221 P CA 0.219 63.122 63.100 -0.329 0.000 0.781 221 P CB 0.645 32.200 31.700 -0.241 0.000 0.877 222 G N 0.592 109.264 108.800 -0.213 0.000 2.695 222 G HA2 0.248 4.212 3.960 0.007 0.000 0.213 222 G HA3 0.248 4.212 3.960 0.007 0.000 0.213 222 G C 0.969 175.817 174.900 -0.085 0.000 1.406 222 G CA -0.632 44.382 45.100 -0.144 0.000 1.049 222 G HN 0.388 nan 8.290 nan 0.000 0.573 223 I N 0.260 120.814 120.570 -0.026 0.000 2.233 223 I HA 0.099 4.273 4.170 0.007 0.000 0.243 223 I C 0.728 176.872 176.117 0.045 0.000 1.093 223 I CA 1.571 62.892 61.300 0.034 0.000 1.380 223 I CB -0.177 37.910 38.000 0.146 0.000 1.067 223 I HN 0.672 nan 8.210 nan 0.000 0.413 224 D N -1.684 118.766 120.400 0.082 0.000 2.792 224 D HA 0.289 4.933 4.640 0.007 0.000 0.335 224 D C -0.573 175.766 176.300 0.065 0.000 1.353 224 D CA -0.875 53.152 54.000 0.044 0.000 0.839 224 D CB 0.652 41.473 40.800 0.035 0.000 1.396 224 D HN -0.158 nan 8.370 nan 0.000 0.479 225 R N -0.418 120.108 120.500 0.044 0.000 2.474 225 R HA 0.841 5.185 4.340 0.007 0.000 0.295 225 R C 0.028 176.363 176.300 0.058 0.000 0.980 225 R CA -0.841 55.299 56.100 0.068 0.000 0.934 225 R CB 1.713 32.049 30.300 0.061 0.000 1.101 225 R HN 0.651 nan 8.270 nan 0.000 0.469 226 R N 0.899 121.442 120.500 0.072 0.000 2.733 226 R HA 0.511 4.855 4.340 0.007 0.000 0.272 226 R C -3.166 173.176 176.300 0.070 0.000 1.029 226 R CA -2.167 53.954 56.100 0.035 0.000 0.888 226 R CB 0.998 31.276 30.300 -0.036 0.000 1.251 226 R HN 0.284 nan 8.270 nan 0.000 0.464 227 P HA 0.151 nan 4.420 nan 0.000 0.274 227 P C -1.343 176.041 177.300 0.141 0.000 1.231 227 P CA -0.277 62.876 63.100 0.088 0.000 0.790 227 P CB 0.312 32.035 31.700 0.039 0.000 0.951 228 F N 1.903 121.874 119.950 0.034 0.000 2.411 228 F HA 0.342 4.873 4.527 0.006 0.000 0.352 228 F C 0.719 176.543 175.800 0.040 0.000 1.123 228 F CA 0.266 58.295 58.000 0.049 0.000 1.044 228 F CB 1.098 40.142 39.000 0.072 0.000 1.135 228 F HN 0.212 nan 8.300 nan 0.000 0.461 229 S N 2.134 117.484 115.700 -0.583 0.000 2.748 229 S HA 0.235 4.709 4.470 0.007 0.000 0.241 229 S C -0.141 174.129 174.600 -0.550 0.000 1.064 229 S CA 0.392 58.363 58.200 -0.382 0.000 0.892 229 S CB 0.124 63.188 63.200 -0.227 0.000 0.810 229 S HN 0.683 nan 8.310 nan 0.000 0.555 230 S N -0.235 114.998 115.700 -0.779 0.000 2.588 230 S HA 0.540 5.014 4.470 0.007 0.000 0.269 230 S C 0.152 174.470 174.600 -0.470 0.000 1.157 230 S CA -0.745 57.132 58.200 -0.540 0.000 0.824 230 S CB 1.120 64.192 63.200 -0.213 0.000 1.126 230 S HN 0.046 nan 8.310 nan 0.000 0.464 231 L N 1.237 122.416 121.223 -0.075 0.000 2.012 231 L HA -0.054 4.290 4.340 0.007 0.000 0.210 231 L C 1.829 178.750 176.870 0.085 0.000 1.073 231 L CA 2.308 57.233 54.840 0.142 0.000 0.748 231 L CB -0.755 41.392 42.059 0.147 0.000 0.891 231 L HN 0.850 nan 8.230 nan 0.000 0.431 232 D N -1.010 119.398 120.400 0.013 0.000 2.117 232 D HA -0.214 4.430 4.640 0.007 0.000 0.197 232 D C 2.265 178.571 176.300 0.011 0.000 0.987 232 D CA 1.287 55.292 54.000 0.009 0.000 0.829 232 D CB -0.119 40.670 40.800 -0.018 0.000 0.961 232 D HN 0.485 nan 8.370 nan 0.000 0.460 233 Q N -0.345 119.434 119.800 -0.035 0.000 2.119 233 Q HA -0.076 4.268 4.340 0.007 0.000 0.201 233 Q C 2.087 178.096 176.000 0.015 0.000 0.972 233 Q CA 1.354 57.133 55.803 -0.039 0.000 0.847 233 Q CB -0.023 28.654 28.738 -0.102 0.000 0.903 233 Q HN 0.233 nan 8.270 nan 0.000 0.433 234 T N 0.366 114.954 114.554 0.057 0.000 2.674 234 T HA -0.122 4.232 4.350 0.007 0.000 0.265 234 T C 2.008 176.876 174.700 0.280 0.000 1.039 234 T CA 1.364 63.589 62.100 0.209 0.000 1.150 234 T CB -0.294 68.803 68.868 0.381 0.000 0.864 234 T HN 0.050 nan 8.240 nan 0.000 0.427 235 V N 2.233 122.318 119.914 0.285 0.000 2.392 235 V HA -0.202 3.922 4.120 0.007 0.000 0.249 235 V C 2.380 178.608 176.094 0.223 0.000 1.059 235 V CA 1.729 64.197 62.300 0.281 0.000 1.051 235 V CB -0.650 31.294 31.823 0.200 0.000 0.658 235 V HN 0.430 nan 8.190 nan 0.000 0.455 236 D N 0.391 120.880 120.400 0.150 0.000 2.092 236 D HA -0.193 4.451 4.640 0.007 0.000 0.193 236 D C 2.235 178.655 176.300 0.200 0.000 0.994 236 D CA 1.823 55.909 54.000 0.143 0.000 0.828 236 D CB -0.329 40.510 40.800 0.066 0.000 0.963 236 D HN 0.757 nan 8.370 nan 0.000 0.450 237 E N 0.324 120.618 120.200 0.158 0.000 2.153 237 E HA -0.151 4.203 4.350 0.007 0.000 0.194 237 E C 2.170 178.980 176.600 0.350 0.000 0.988 237 E CA 0.725 57.221 56.400 0.160 0.000 0.811 237 E CB -0.385 29.278 29.700 -0.062 0.000 0.746 237 E HN 0.280 nan 8.360 nan 0.000 0.466 238 M N 0.190 120.022 119.600 0.386 0.000 2.117 238 M HA -0.076 4.408 4.480 0.007 0.000 0.262 238 M C 2.159 178.596 176.300 0.228 0.000 1.065 238 M CA 1.443 56.924 55.300 0.302 0.000 1.114 238 M CB -0.259 32.473 32.600 0.221 0.000 1.361 238 M HN 0.118 nan 8.290 nan 0.000 0.408 239 F N 1.418 121.428 119.950 0.101 0.000 2.146 239 F HA -0.197 4.334 4.527 0.007 0.000 0.298 239 F C 1.870 177.691 175.800 0.035 0.000 1.096 239 F CA 1.583 59.614 58.000 0.052 0.000 1.275 239 F CB -0.237 38.787 39.000 0.039 0.000 1.008 239 F HN 0.101 nan 8.300 nan 0.000 0.480 240 D N -0.316 120.159 120.400 0.126 0.000 2.117 240 D HA -0.153 4.491 4.640 0.007 0.000 0.197 240 D C 2.261 178.533 176.300 -0.047 0.000 0.987 240 D CA 1.998 56.001 54.000 0.006 0.000 0.829 240 D CB -0.698 40.153 40.800 0.085 0.000 0.961 240 D HN 0.281 nan 8.370 nan 0.000 0.460 241 T N 1.213 115.793 114.554 0.044 0.000 2.867 241 T HA -0.033 4.321 4.350 0.007 0.000 0.268 241 T C 2.210 176.869 174.700 -0.068 0.000 1.057 241 T CA 0.319 62.441 62.100 0.038 0.000 1.136 241 T CB -0.145 68.817 68.868 0.157 0.000 0.874 241 T HN 0.135 nan 8.240 nan 0.000 0.466 242 L N 0.372 121.518 121.223 -0.128 0.000 2.042 242 L HA -0.081 4.263 4.340 0.007 0.000 0.210 242 L C 2.396 179.099 176.870 -0.279 0.000 1.076 242 L CA 1.308 56.029 54.840 -0.200 0.000 0.749 242 L CB -0.565 41.353 42.059 -0.235 0.000 0.893 242 L HN 0.294 nan 8.230 nan 0.000 0.432 243 L N -1.536 119.486 121.223 -0.337 0.000 2.095 243 L HA -0.127 4.217 4.340 0.007 0.000 0.204 243 L C 2.464 179.234 176.870 -0.168 0.000 1.080 243 L CA 0.498 55.159 54.840 -0.298 0.000 0.759 243 L CB -0.473 41.389 42.059 -0.328 0.000 0.914 243 L HN 0.015 nan 8.230 nan 0.000 0.439 244 V N 0.189 120.033 119.914 -0.117 0.000 2.358 244 V HA -0.197 3.927 4.120 0.007 0.000 0.246 244 V C 1.549 177.617 176.094 -0.044 0.000 1.047 244 V CA 1.648 63.912 62.300 -0.060 0.000 1.035 244 V CB -0.514 31.291 31.823 -0.030 0.000 0.658 244 V HN 0.476 nan 8.190 nan 0.000 0.452 245 N N 0.536 119.204 118.700 -0.052 0.000 2.322 245 N HA 0.077 4.821 4.740 0.007 0.000 0.194 245 N C 1.660 177.156 175.510 -0.024 0.000 1.126 245 N CA 0.751 53.777 53.050 -0.040 0.000 0.845 245 N CB 0.078 38.528 38.487 -0.062 0.000 0.976 245 N HN 0.418 nan 8.380 nan 0.000 0.475 246 G N 0.031 108.802 108.800 -0.047 0.000 2.469 246 G HA2 -0.219 3.745 3.960 0.007 0.000 0.220 246 G HA3 -0.219 3.745 3.960 0.007 0.000 0.220 246 G C 0.778 175.743 174.900 0.108 0.000 1.136 246 G CA 0.656 45.744 45.100 -0.019 0.000 0.759 246 G HN 0.397 nan 8.290 nan 0.000 0.562 247 S N -0.858 114.892 115.700 0.085 0.000 2.545 247 S HA 0.523 4.997 4.470 0.007 0.000 0.275 247 S C -1.228 173.510 174.600 0.229 0.000 1.299 247 S CA -0.648 57.636 58.200 0.139 0.000 1.048 247 S CB 0.763 64.020 63.200 0.096 0.000 0.938 247 S HN 0.338 nan 8.310 nan 0.000 0.496 248 Y N 4.326 124.661 120.300 0.059 0.000 2.376 248 Y HA 0.352 4.907 4.550 0.007 0.000 0.321 248 Y C -1.131 174.801 175.900 0.054 0.000 1.189 248 Y CA -0.941 57.165 58.100 0.010 0.000 1.069 248 Y CB 0.807 39.258 38.460 -0.015 0.000 1.292 248 Y HN 0.990 nan 8.280 nan 0.000 0.430 249 H N 4.932 123.778 119.070 -0.373 0.000 2.529 249 H HA 0.963 5.524 4.556 0.007 0.000 0.348 249 H C -0.741 174.214 175.328 -0.621 0.000 1.079 249 H CA -0.830 54.983 56.048 -0.393 0.000 1.198 249 H CB 1.689 31.346 29.762 -0.175 0.000 1.521 249 H HN 0.672 nan 8.280 nan 0.000 0.514 250 R N 1.657 121.889 120.500 -0.446 0.000 2.712 250 R HA 0.370 4.714 4.340 0.007 0.000 0.272 250 R C -1.789 174.399 176.300 -0.188 0.000 1.032 250 R CA -0.718 55.141 56.100 -0.402 0.000 0.874 250 R CB 0.101 30.029 30.300 -0.621 0.000 1.256 250 R HN 0.656 nan 8.270 nan 0.000 0.468 251 T N 1.979 116.447 114.554 -0.143 0.000 2.799 251 T HA 0.597 4.951 4.350 0.007 0.000 0.286 251 T C -0.051 174.556 174.700 -0.155 0.000 0.973 251 T CA -0.496 61.538 62.100 -0.111 0.000 1.035 251 T CB 0.646 69.462 68.868 -0.086 0.000 0.932 251 T HN 0.308 nan 8.240 nan 0.000 0.469 252 L N 2.867 123.965 121.223 -0.209 0.000 2.362 252 L HA 0.568 4.912 4.340 0.007 0.000 0.271 252 L C 0.339 176.860 176.870 -0.582 0.000 1.002 252 L CA -1.026 53.565 54.840 -0.414 0.000 0.818 252 L CB 2.085 43.825 42.059 -0.530 0.000 1.298 252 L HN 0.393 nan 8.230 nan 0.000 0.420 253 R N 1.771 121.950 120.500 -0.535 0.000 2.308 253 R HA 0.565 4.909 4.340 0.007 0.000 0.305 253 R C -1.484 174.585 176.300 -0.385 0.000 1.053 253 R CA -0.167 55.730 56.100 -0.338 0.000 0.957 253 R CB 0.783 30.935 30.300 -0.247 0.000 1.022 253 R HN 0.248 nan 8.270 nan 0.000 0.461 254 F N 1.606 121.768 119.950 0.353 0.000 2.565 254 F HA 0.255 4.786 4.527 0.006 0.000 0.313 254 F C -0.211 175.880 175.800 0.484 0.000 1.091 254 F CA -1.200 57.048 58.000 0.413 0.000 0.915 254 F CB 1.094 40.221 39.000 0.212 0.000 1.208 254 F HN 0.436 nan 8.300 nan 0.000 0.453 255 W N 4.594 126.132 121.300 0.396 0.000 2.368 255 W HA 0.097 4.761 4.660 0.007 0.000 0.316 255 W C -0.496 176.014 176.519 -0.015 0.000 1.375 255 W CA 0.084 57.327 57.345 -0.169 0.000 1.261 255 W CB 0.756 29.978 29.460 -0.397 0.000 1.298 255 W HN 0.458 nan 8.180 nan 0.000 0.539 256 D N 6.467 126.470 120.400 -0.662 0.000 2.339 256 D HA -0.041 4.603 4.640 0.007 0.000 0.241 256 D C 0.501 176.329 176.300 -0.788 0.000 1.183 256 D CA -0.317 53.344 54.000 -0.566 0.000 0.859 256 D CB 0.401 40.931 40.800 -0.451 0.000 1.067 256 D HN 0.455 nan 8.370 nan 0.000 0.484 257 Y N 2.075 122.205 120.300 -0.283 0.000 2.490 257 Y HA 0.220 4.774 4.550 0.007 0.000 0.281 257 Y C 1.657 177.592 175.900 0.057 0.000 1.174 257 Y CA 0.035 58.136 58.100 0.001 0.000 1.295 257 Y CB -0.089 38.565 38.460 0.323 0.000 1.062 257 Y HN 0.329 nan 8.280 nan 0.000 0.522 258 Q N 0.184 119.759 119.800 -0.375 0.000 2.324 258 Q HA 0.030 4.374 4.340 0.007 0.000 0.207 258 Q C 1.942 177.860 176.000 -0.135 0.000 0.928 258 Q CA 0.760 56.440 55.803 -0.205 0.000 0.890 258 Q CB 0.259 28.809 28.738 -0.313 0.000 1.001 258 Q HN 0.589 nan 8.270 nan 0.000 0.517 259 Q N -0.944 118.706 119.800 -0.250 0.000 2.398 259 Q HA 0.132 4.476 4.340 0.007 0.000 0.204 259 Q C 0.216 176.041 176.000 -0.291 0.000 0.932 259 Q CA 0.522 56.184 55.803 -0.234 0.000 0.916 259 Q CB 0.742 29.317 28.738 -0.271 0.000 1.024 259 Q HN 0.450 nan 8.270 nan 0.000 0.504 260 G N 2.405 110.921 108.800 -0.473 0.000 2.351 260 G HA2 -0.246 3.718 3.960 0.007 0.000 0.297 260 G HA3 -0.246 3.718 3.960 0.007 0.000 0.297 260 G C -0.135 174.165 174.900 -1.000 0.000 1.054 260 G CA 0.507 45.149 45.100 -0.763 0.000 1.123 260 G HN 0.409 nan 8.290 nan 0.000 0.512 261 S N -1.749 112.988 115.700 -1.604 0.000 2.615 261 S HA 0.624 5.098 4.470 0.007 0.000 0.268 261 S C -0.607 173.269 174.600 -1.206 0.000 1.146 261 S CA -1.164 56.262 58.200 -1.290 0.000 0.818 261 S CB 0.805 63.717 63.200 -0.481 0.000 1.111 261 S HN 0.821 nan 8.310 nan 0.000 0.465 262 W N 1.112 122.206 121.300 -0.345 0.000 2.304 262 W HA 0.563 5.227 4.660 0.006 0.000 0.313 262 W C 0.466 176.922 176.519 -0.105 0.000 1.323 262 W CA 0.278 57.578 57.345 -0.074 0.000 1.223 262 W CB 0.702 30.222 29.460 0.099 0.000 1.237 262 W HN 0.653 nan 8.180 nan 0.000 0.535 263 Q N 3.478 123.394 119.800 0.192 0.000 2.339 263 Q HA 0.179 4.523 4.340 0.007 0.000 0.268 263 Q C -0.641 175.433 176.000 0.123 0.000 1.027 263 Q CA -0.411 55.448 55.803 0.092 0.000 0.759 263 Q CB 0.868 29.621 28.738 0.026 0.000 1.244 263 Q HN 0.430 nan 8.270 nan 0.000 0.464 264 E N 2.554 122.793 120.200 0.064 0.000 2.290 264 E HA 0.152 4.506 4.350 0.007 0.000 0.277 264 E C -0.633 175.986 176.600 0.033 0.000 1.035 264 E CA -0.063 56.344 56.400 0.012 0.000 0.873 264 E CB 1.217 30.911 29.700 -0.010 0.000 1.029 264 E HN 0.475 nan 8.360 nan 0.000 0.419 265 E N 2.550 122.770 120.200 0.033 0.000 2.238 265 E HA 0.147 4.502 4.350 0.007 0.000 0.267 265 E C -1.009 175.614 176.600 0.038 0.000 0.887 265 E CA -0.583 55.869 56.400 0.087 0.000 0.769 265 E CB 1.523 31.367 29.700 0.240 0.000 1.187 265 E HN 0.371 nan 8.360 nan 0.000 0.416 266 Q N 2.623 122.442 119.800 0.033 0.000 2.257 266 Q HA 0.234 4.578 4.340 0.007 0.000 0.255 266 Q C -0.836 175.182 176.000 0.031 0.000 0.920 266 Q CA -0.348 55.461 55.803 0.011 0.000 0.927 266 Q CB 1.622 30.359 28.738 -0.002 0.000 1.229 266 Q HN 0.415 nan 8.270 nan 0.000 0.433 267 Q N 1.076 120.886 119.800 0.016 0.000 2.423 267 Q HA 0.626 4.970 4.340 0.007 0.000 0.278 267 Q C -1.072 174.930 176.000 0.003 0.000 1.097 267 Q CA -0.908 54.914 55.803 0.031 0.000 0.809 267 Q CB 2.089 30.876 28.738 0.081 0.000 1.391 267 Q HN 0.384 nan 8.270 nan 0.000 0.428 268 T N 1.122 115.693 114.554 0.029 0.000 2.841 268 T HA 0.453 4.807 4.350 0.007 0.000 0.283 268 T C -0.733 174.011 174.700 0.073 0.000 1.000 268 T CA -0.915 61.212 62.100 0.045 0.000 0.977 268 T CB 1.454 70.350 68.868 0.046 0.000 0.979 268 T HN 0.326 nan 8.240 nan 0.000 0.446 269 K N 2.599 123.069 120.400 0.116 0.000 2.185 269 K HA 0.432 4.756 4.320 0.007 0.000 0.269 269 K C -0.232 176.457 176.600 0.149 0.000 0.987 269 K CA -1.110 55.261 56.287 0.139 0.000 0.865 269 K CB 1.080 33.688 32.500 0.179 0.000 1.090 269 K HN 0.354 nan 8.250 nan 0.000 0.450 270 Q N 2.787 122.665 119.800 0.130 0.000 2.259 270 Q HA 0.274 4.618 4.340 0.007 0.000 0.249 270 Q C -2.202 173.874 176.000 0.127 0.000 0.914 270 Q CA -2.375 53.490 55.803 0.103 0.000 0.904 270 Q CB 0.237 29.016 28.738 0.067 0.000 1.213 270 Q HN 0.425 nan 8.270 nan 0.000 0.428 271 P HA 0.065 nan 4.420 nan 0.000 0.270 271 P C -0.194 177.030 177.300 -0.126 0.000 1.223 271 P CA -0.258 62.786 63.100 -0.093 0.000 0.785 271 P CB 0.630 32.271 31.700 -0.099 0.000 0.923 272 L N 1.314 122.364 121.223 -0.288 0.000 2.485 272 L HA 0.064 4.409 4.340 0.007 0.000 0.275 272 L C 1.325 178.129 176.870 -0.111 0.000 1.207 272 L CA 0.615 55.350 54.840 -0.174 0.000 0.855 272 L CB -0.381 41.538 42.059 -0.232 0.000 1.114 272 L HN 0.499 nan 8.230 nan 0.000 0.485 273 Q N 1.488 121.258 119.800 -0.051 0.000 2.544 273 Q HA 0.410 4.754 4.340 0.007 0.000 0.291 273 Q C -0.726 175.270 176.000 -0.008 0.000 1.068 273 Q CA -0.962 54.822 55.803 -0.031 0.000 0.785 273 Q CB 1.608 30.334 28.738 -0.020 0.000 1.481 273 Q HN 0.436 nan 8.270 nan 0.000 0.430 274 S N -0.673 115.028 115.700 0.000 0.000 2.593 274 S HA 0.293 4.767 4.470 0.007 0.000 0.300 274 S C 1.069 175.673 174.600 0.008 0.000 1.267 274 S CA 1.761 59.967 58.200 0.010 0.000 1.065 274 S CB -0.694 62.512 63.200 0.010 0.000 0.807 274 S HN 1.164 nan 8.310 nan 0.000 0.499 275 G N 4.215 113.021 108.800 0.010 0.000 2.213 275 G HA2 -0.177 3.787 3.960 0.007 0.000 0.226 275 G HA3 -0.177 3.787 3.960 0.007 0.000 0.226 275 G C -0.253 174.652 174.900 0.008 0.000 0.992 275 G CA 0.035 45.139 45.100 0.008 0.000 0.632 275 G HN 0.681 nan 8.290 nan 0.000 0.511 276 D N 1.072 121.477 120.400 0.009 0.000 2.372 276 D HA 0.521 5.165 4.640 0.007 0.000 0.243 276 D C 0.940 177.245 176.300 0.008 0.000 1.121 276 D CA 0.212 54.218 54.000 0.010 0.000 0.898 276 D CB 0.638 41.444 40.800 0.011 0.000 1.202 276 D HN 0.458 nan 8.370 nan 0.000 0.428 277 R N 0.350 120.853 120.500 0.004 0.000 2.532 277 R HA 0.664 5.008 4.340 0.007 0.000 0.295 277 R C -0.418 175.873 176.300 -0.015 0.000 0.968 277 R CA -0.989 55.107 56.100 -0.006 0.000 0.916 277 R CB 1.763 32.057 30.300 -0.010 0.000 1.124 277 R HN 0.264 nan 8.270 nan 0.000 0.463 278 V N -0.622 119.275 119.914 -0.028 0.000 3.078 278 V HA 0.626 4.750 4.120 0.007 0.000 0.311 278 V C -0.496 175.536 176.094 -0.104 0.000 1.138 278 V CA -1.083 61.191 62.300 -0.043 0.000 1.007 278 V CB 2.006 33.827 31.823 -0.002 0.000 1.045 278 V HN 0.647 nan 8.190 nan 0.000 0.432 279 I N 2.704 123.174 120.570 -0.167 0.000 2.353 279 I HA 0.750 4.924 4.170 0.007 0.000 0.293 279 I C 0.514 176.536 176.117 -0.158 0.000 0.992 279 I CA -0.494 60.633 61.300 -0.287 0.000 1.268 279 I CB 1.689 39.353 38.000 -0.560 0.000 1.387 279 I HN 0.978 nan 8.210 nan 0.000 0.478 280 A N 7.037 129.798 122.820 -0.097 0.000 2.318 280 A HA 0.733 5.057 4.320 0.007 0.000 0.324 280 A C -1.083 176.506 177.584 0.007 0.000 1.170 280 A CA -0.461 51.590 52.037 0.023 0.000 0.810 280 A CB 1.237 20.332 19.000 0.158 0.000 1.198 280 A HN 0.579 nan 8.150 nan 0.000 0.484 281 L N 3.767 125.011 121.223 0.035 0.000 2.342 281 L HA 0.614 4.958 4.340 0.007 0.000 0.276 281 L C -1.141 175.798 176.870 0.115 0.000 0.997 281 L CA -0.273 54.593 54.840 0.043 0.000 0.838 281 L CB 1.622 43.690 42.059 0.014 0.000 1.224 281 L HN 0.354 nan 8.230 nan 0.000 0.416 282 V N 5.139 125.128 119.914 0.125 0.000 2.333 282 V HA 0.450 4.574 4.120 0.007 0.000 0.274 282 V C -0.217 175.978 176.094 0.168 0.000 1.028 282 V CA -0.495 61.901 62.300 0.160 0.000 0.851 282 V CB 1.098 32.991 31.823 0.117 0.000 1.000 282 V HN 0.852 nan 8.190 nan 0.000 0.456 283 N N 3.906 122.738 118.700 0.220 0.000 2.372 283 N HA 0.265 5.009 4.740 0.007 0.000 0.285 283 N C -0.445 175.191 175.510 0.211 0.000 1.008 283 N CA -0.502 52.684 53.050 0.227 0.000 0.880 283 N CB 1.240 39.858 38.487 0.218 0.000 1.239 283 N HN 0.578 nan 8.380 nan 0.000 0.484 284 N N 3.824 122.612 118.700 0.147 0.000 2.431 284 N HA 0.077 4.821 4.740 0.007 0.000 0.265 284 N C 0.564 176.141 175.510 0.110 0.000 1.184 284 N CA 0.119 53.240 53.050 0.119 0.000 0.943 284 N CB 0.396 38.909 38.487 0.044 0.000 1.080 284 N HN 0.661 nan 8.380 nan 0.000 0.477 285 L N 2.425 123.724 121.223 0.126 0.000 2.478 285 L HA 0.162 4.506 4.340 0.007 0.000 0.223 285 L C 1.499 178.416 176.870 0.078 0.000 1.140 285 L CA 0.818 55.715 54.840 0.094 0.000 0.842 285 L CB -0.174 41.933 42.059 0.080 0.000 0.953 285 L HN 0.872 nan 8.230 nan 0.000 0.452 286 G N -1.537 107.303 108.800 0.067 0.000 3.819 286 G HA2 -0.050 3.914 3.960 0.007 0.000 0.210 286 G HA3 -0.050 3.914 3.960 0.007 0.000 0.210 286 G C 0.590 175.509 174.900 0.032 0.000 1.018 286 G CA 0.163 45.290 45.100 0.046 0.000 0.882 286 G HN 0.166 nan 8.290 nan 0.000 0.377 287 A N 0.862 123.705 122.820 0.037 0.000 2.606 287 A HA 0.644 4.968 4.320 0.007 0.000 0.290 287 A C 0.482 178.084 177.584 0.031 0.000 1.174 287 A CA 0.736 52.788 52.037 0.025 0.000 0.958 287 A CB 0.168 19.177 19.000 0.014 0.000 1.194 287 A HN 0.310 nan 8.150 nan 0.000 0.526 288 T N 4.219 118.801 114.554 0.047 0.000 2.743 288 T HA 0.412 4.766 4.350 0.007 0.000 0.293 288 T C -2.562 172.151 174.700 0.022 0.000 0.945 288 T CA -0.916 61.212 62.100 0.047 0.000 1.030 288 T CB 0.980 69.901 68.868 0.088 0.000 0.912 288 T HN 0.266 nan 8.240 nan 0.000 0.483 289 P HA 0.036 nan 4.420 nan 0.000 0.266 289 P C 1.015 178.322 177.300 0.012 0.000 1.195 289 P CA -0.445 62.666 63.100 0.018 0.000 0.768 289 P CB 0.747 32.462 31.700 0.025 0.000 0.838 290 L N 3.844 125.079 121.223 0.020 0.000 2.081 290 L HA -0.276 4.068 4.340 0.007 0.000 0.212 290 L C 2.504 179.422 176.870 0.079 0.000 1.080 290 L CA 2.730 57.581 54.840 0.017 0.000 0.754 290 L CB -1.272 40.824 42.059 0.061 0.000 0.893 290 L HN 0.508 nan 8.230 nan 0.000 0.433 291 S N -1.355 114.415 115.700 0.117 0.000 2.370 291 S HA -0.266 4.208 4.470 0.007 0.000 0.226 291 S C 1.806 176.477 174.600 0.118 0.000 1.033 291 S CA 1.464 59.760 58.200 0.160 0.000 1.011 291 S CB -0.825 62.432 63.200 0.095 0.000 0.852 291 S HN 0.654 nan 8.310 nan 0.000 0.457 292 E N 1.335 121.559 120.200 0.040 0.000 2.110 292 E HA -0.028 4.326 4.350 0.007 0.000 0.193 292 E C 2.073 178.614 176.600 -0.099 0.000 0.988 292 E CA 1.192 57.582 56.400 -0.018 0.000 0.804 292 E CB -0.423 29.257 29.700 -0.033 0.000 0.745 292 E HN 0.538 nan 8.360 nan 0.000 0.458 293 L N -0.210 120.934 121.223 -0.130 0.000 2.131 293 L HA -0.190 4.154 4.340 0.007 0.000 0.210 293 L C 2.088 178.864 176.870 -0.157 0.000 1.092 293 L CA 1.168 55.876 54.840 -0.220 0.000 0.759 293 L CB -0.431 41.480 42.059 -0.246 0.000 0.903 293 L HN 0.211 nan 8.230 nan 0.000 0.435 294 Y N -0.110 120.189 120.300 -0.002 0.000 2.373 294 Y HA -0.102 4.451 4.550 0.004 0.000 0.293 294 Y C 2.570 178.507 175.900 0.063 0.000 1.129 294 Y CA 0.813 58.943 58.100 0.049 0.000 1.226 294 Y CB -0.390 38.087 38.460 0.029 0.000 1.000 294 Y HN 0.137 nan 8.280 nan 0.000 0.549 295 G N -0.587 108.302 108.800 0.149 0.000 2.402 295 G HA2 -0.209 3.755 3.960 0.007 0.000 0.216 295 G HA3 -0.209 3.755 3.960 0.007 0.000 0.216 295 G C 1.753 176.671 174.900 0.031 0.000 1.162 295 G CA 1.115 46.260 45.100 0.075 0.000 0.777 295 G HN 0.227 nan 8.290 nan 0.000 0.539 296 V N -0.045 119.844 119.914 -0.042 0.000 2.252 296 V HA -0.255 3.870 4.120 0.007 0.000 0.249 296 V C 2.319 178.435 176.094 0.037 0.000 1.056 296 V CA 2.008 64.264 62.300 -0.074 0.000 1.022 296 V CB -0.696 30.943 31.823 -0.307 0.000 0.641 296 V HN 0.479 nan 8.190 nan 0.000 0.445 297 Y N 1.401 121.680 120.300 -0.035 0.000 2.274 297 Y HA -0.252 4.303 4.550 0.009 0.000 0.290 297 Y C 2.416 178.324 175.900 0.013 0.000 1.145 297 Y CA 1.964 60.066 58.100 0.003 0.000 1.203 297 Y CB -0.421 38.056 38.460 0.027 0.000 0.984 297 Y HN 0.424 nan 8.280 nan 0.000 0.533 298 N N 0.129 118.862 118.700 0.055 0.000 2.084 298 N HA -0.214 4.530 4.740 0.007 0.000 0.190 298 N C 1.968 177.407 175.510 -0.119 0.000 1.030 298 N CA 1.458 54.491 53.050 -0.030 0.000 0.849 298 N CB -0.253 38.254 38.487 0.034 0.000 1.012 298 N HN 0.114 nan 8.380 nan 0.000 0.423 299 R N 0.172 120.619 120.500 -0.088 0.000 2.092 299 R HA 0.040 4.384 4.340 0.007 0.000 0.231 299 R C 1.994 178.178 176.300 -0.193 0.000 1.119 299 R CA 0.840 56.874 56.100 -0.111 0.000 0.970 299 R CB -1.054 29.215 30.300 -0.051 0.000 0.864 299 R HN 0.400 nan 8.270 nan 0.000 0.440 300 L N 0.501 121.603 121.223 -0.202 0.000 2.083 300 L HA -0.111 4.233 4.340 0.007 0.000 0.209 300 L C 2.019 178.663 176.870 -0.376 0.000 1.083 300 L CA 2.542 57.224 54.840 -0.263 0.000 0.752 300 L CB -1.003 40.980 42.059 -0.128 0.000 0.899 300 L HN 0.490 nan 8.230 nan 0.000 0.433 301 T N -5.204 109.078 114.554 -0.454 0.000 2.867 301 T HA -0.149 4.205 4.350 0.007 0.000 0.268 301 T C 1.748 176.284 174.700 -0.273 0.000 1.057 301 T CA 1.665 63.527 62.100 -0.396 0.000 1.136 301 T CB -1.031 67.580 68.868 -0.428 0.000 0.874 301 T HN 0.360 nan 8.240 nan 0.000 0.466 302 T N 1.638 116.040 114.554 -0.253 0.000 2.737 302 T HA 0.006 4.360 4.350 0.007 0.000 0.265 302 T C 2.229 176.778 174.700 -0.251 0.000 1.038 302 T CA 0.756 62.736 62.100 -0.200 0.000 1.144 302 T CB -0.164 68.609 68.868 -0.158 0.000 0.866 302 T HN 0.212 nan 8.240 nan 0.000 0.434 303 R N 0.760 121.022 120.500 -0.396 0.000 2.096 303 R HA 0.055 4.399 4.340 0.007 0.000 0.235 303 R C 2.704 178.659 176.300 -0.576 0.000 1.127 303 R CA 0.627 56.354 56.100 -0.621 0.000 0.968 303 R CB -1.541 28.057 30.300 -1.171 0.000 0.861 303 R HN 0.409 nan 8.270 nan 0.000 0.440 304 C N 0.945 119.969 119.300 -0.461 0.000 2.429 304 C HA -0.138 4.326 4.460 0.007 0.000 0.277 304 C C 2.710 177.663 174.990 -0.061 0.000 1.262 304 C CA 1.302 60.233 59.018 -0.145 0.000 1.733 304 C CB -0.802 26.885 27.740 -0.089 0.000 2.010 304 C HN 0.591 nan 8.230 nan 0.000 0.483 305 Q N 0.403 120.142 119.800 -0.102 0.000 2.269 305 Q HA -0.082 4.263 4.340 0.007 0.000 0.201 305 Q C 1.719 177.694 176.000 -0.041 0.000 0.946 305 Q CA 1.335 57.104 55.803 -0.057 0.000 0.877 305 Q CB -0.623 28.079 28.738 -0.061 0.000 0.963 305 Q HN 0.619 nan 8.270 nan 0.000 0.472 306 Q N 0.190 119.953 119.800 -0.062 0.000 2.226 306 Q HA -0.028 4.316 4.340 0.007 0.000 0.204 306 Q C 1.451 177.459 176.000 0.014 0.000 0.975 306 Q CA 1.372 57.155 55.803 -0.033 0.000 0.866 306 Q CB -0.089 28.618 28.738 -0.052 0.000 0.915 306 Q HN 0.616 nan 8.270 nan 0.000 0.440 307 A N -0.507 122.342 122.820 0.048 0.000 2.345 307 A HA 0.386 4.710 4.320 0.007 0.000 0.225 307 A C 1.296 178.921 177.584 0.068 0.000 1.243 307 A CA 0.517 52.619 52.037 0.108 0.000 0.875 307 A CB -0.019 19.148 19.000 0.278 0.000 0.929 307 A HN 0.386 nan 8.150 nan 0.000 0.502 308 G N -0.577 108.244 108.800 0.036 0.000 2.160 308 G HA2 -0.220 3.744 3.960 0.007 0.000 0.251 308 G HA3 -0.220 3.744 3.960 0.007 0.000 0.251 308 G C -0.027 174.888 174.900 0.026 0.000 1.008 308 G CA 0.447 45.560 45.100 0.022 0.000 0.724 308 G HN 0.495 nan 8.290 nan 0.000 0.514 309 L N 1.231 122.478 121.223 0.040 0.000 2.275 309 L HA 0.478 4.822 4.340 0.007 0.000 0.288 309 L C 0.407 177.285 176.870 0.014 0.000 1.046 309 L CA -0.617 54.246 54.840 0.039 0.000 0.805 309 L CB 1.546 43.656 42.059 0.084 0.000 1.193 309 L HN 0.068 nan 8.230 nan 0.000 0.426 310 T N 4.318 118.876 114.554 0.005 0.000 2.743 310 T HA 0.454 4.808 4.350 0.007 0.000 0.293 310 T C 0.251 174.946 174.700 -0.008 0.000 0.945 310 T CA -0.265 61.832 62.100 -0.006 0.000 1.030 310 T CB 0.695 69.559 68.868 -0.006 0.000 0.912 310 T HN 0.290 nan 8.240 nan 0.000 0.483 311 I N 3.821 124.385 120.570 -0.010 0.000 2.322 311 I HA 0.137 4.311 4.170 0.007 0.000 0.292 311 I C 1.395 177.506 176.117 -0.010 0.000 1.060 311 I CA -0.300 60.998 61.300 -0.004 0.000 1.309 311 I CB 0.894 38.908 38.000 0.023 0.000 1.415 311 I HN 0.676 nan 8.210 nan 0.000 0.492 312 E N 5.688 125.859 120.200 -0.049 0.000 2.140 312 E HA 0.133 4.487 4.350 0.007 0.000 0.191 312 E C 0.352 176.899 176.600 -0.087 0.000 0.973 312 E CA 0.643 57.008 56.400 -0.059 0.000 0.829 312 E CB 0.486 30.142 29.700 -0.073 0.000 0.781 312 E HN 0.504 nan 8.360 nan 0.000 0.466 313 R N 0.896 121.295 120.500 -0.168 0.000 2.774 313 R HA 0.386 4.730 4.340 0.007 0.000 0.272 313 R C -0.635 175.541 176.300 -0.206 0.000 1.000 313 R CA -0.729 55.234 56.100 -0.227 0.000 0.906 313 R CB 1.402 31.385 30.300 -0.528 0.000 1.227 313 R HN 0.134 nan 8.270 nan 0.000 0.468 314 N N -0.128 118.489 118.700 -0.139 0.000 2.357 314 N HA 0.553 5.297 4.740 0.007 0.000 0.284 314 N C -1.316 174.153 175.510 -0.069 0.000 1.236 314 N CA -0.848 52.133 53.050 -0.116 0.000 0.774 314 N CB 1.788 40.181 38.487 -0.157 0.000 1.534 314 N HN 0.384 nan 8.380 nan 0.000 0.478 315 L N 1.109 122.296 121.223 -0.059 0.000 2.356 315 L HA 0.581 4.925 4.340 0.007 0.000 0.277 315 L C -1.086 175.780 176.870 -0.007 0.000 0.996 315 L CA -0.831 53.995 54.840 -0.024 0.000 0.822 315 L CB 1.363 43.331 42.059 -0.153 0.000 1.256 315 L HN 0.584 nan 8.230 nan 0.000 0.413 316 I N 3.087 123.681 120.570 0.040 0.000 2.439 316 I HA 0.749 4.923 4.170 0.007 0.000 0.285 316 I C 0.304 176.501 176.117 0.133 0.000 1.021 316 I CA -0.256 61.027 61.300 -0.027 0.000 1.091 316 I CB 1.802 39.568 38.000 -0.389 0.000 1.242 316 I HN 0.764 nan 8.210 nan 0.000 0.439 317 G N 4.310 113.225 108.800 0.192 0.000 2.368 317 G HA2 0.440 4.404 3.960 0.007 0.000 0.269 317 G HA3 0.440 4.404 3.960 0.007 0.000 0.269 317 G C -1.809 173.033 174.900 -0.096 0.000 1.291 317 G CA -0.111 44.992 45.100 0.006 0.000 0.903 317 G HN 0.670 nan 8.290 nan 0.000 0.483 318 A N -0.229 122.369 122.820 -0.371 0.000 2.582 318 A HA 0.728 5.052 4.320 0.007 0.000 0.336 318 A C -0.079 177.284 177.584 -0.369 0.000 1.445 318 A CA -0.335 51.556 52.037 -0.242 0.000 0.997 318 A CB -0.298 18.613 19.000 -0.148 0.000 1.148 318 A HN 0.717 nan 8.150 nan 0.000 0.514 319 Y N 0.569 120.942 120.300 0.121 0.000 2.535 319 Y HA 0.206 4.761 4.550 0.008 0.000 0.266 319 Y C 1.064 177.081 175.900 0.195 0.000 1.088 319 Y CA 0.026 58.246 58.100 0.199 0.000 1.285 319 Y CB 0.958 39.553 38.460 0.225 0.000 1.166 319 Y HN 0.609 nan 8.280 nan 0.000 0.525 320 C N 2.387 121.834 119.300 0.245 0.000 2.660 320 C HA 0.624 5.089 4.460 0.007 0.000 0.336 320 C C 0.043 175.097 174.990 0.107 0.000 1.058 320 C CA -0.376 58.737 59.018 0.159 0.000 1.368 320 C CB -1.139 26.683 27.740 0.137 0.000 1.884 320 C HN 0.428 nan 8.230 nan 0.000 0.454 321 T N 1.425 116.033 114.554 0.091 0.000 2.949 321 T HA 0.690 5.044 4.350 0.007 0.000 0.287 321 T C -0.020 174.753 174.700 0.122 0.000 1.034 321 T CA -0.496 61.657 62.100 0.089 0.000 1.018 321 T CB 1.747 70.655 68.868 0.067 0.000 1.135 321 T HN 0.814 nan 8.240 nan 0.000 0.532 322 S N 1.266 117.050 115.700 0.141 0.000 2.112 322 S HA 0.455 4.929 4.470 0.007 0.000 0.151 322 S C 0.695 175.453 174.600 0.263 0.000 1.723 322 S CA -0.655 57.684 58.200 0.232 0.000 1.263 322 S CB -1.597 61.681 63.200 0.129 0.000 1.194 322 S HN 0.858 nan 8.310 nan 0.000 0.419 323 L N 1.322 122.680 121.223 0.225 0.000 4.318 323 L HA -0.332 4.012 4.340 0.007 0.000 0.053 323 L C 0.846 177.757 176.870 0.069 0.000 3.708 323 L CA 2.127 57.029 54.840 0.102 0.000 1.241 323 L CB -0.814 41.282 42.059 0.062 0.000 3.179 323 L HN 0.712 nan 8.230 nan 0.000 0.854 324 D N -0.829 119.609 120.400 0.062 0.000 2.650 324 D HA 0.201 4.845 4.640 0.007 0.000 0.265 324 D C 0.283 176.603 176.300 0.033 0.000 1.339 324 D CA -0.180 53.841 54.000 0.034 0.000 0.816 324 D CB 0.056 40.864 40.800 0.012 0.000 1.091 324 D HN 0.428 nan 8.370 nan 0.000 0.483 325 M N 1.102 120.735 119.600 0.056 0.000 2.249 325 M HA 0.124 4.608 4.480 0.007 0.000 0.340 325 M C -0.641 175.681 176.300 0.035 0.000 1.166 325 M CA 0.615 55.940 55.300 0.042 0.000 1.115 325 M CB 0.665 33.310 32.600 0.076 0.000 1.606 325 M HN -0.172 nan 8.290 nan 0.000 0.448 326 T N 4.380 118.942 114.554 0.014 0.000 2.728 326 T HA 0.686 5.040 4.350 0.007 0.000 0.296 326 T C 0.042 174.769 174.700 0.045 0.000 0.940 326 T CA -0.019 62.095 62.100 0.023 0.000 1.013 326 T CB 0.696 69.558 68.868 -0.011 0.000 0.912 326 T HN 0.935 nan 8.240 nan 0.000 0.484 327 G N 2.447 111.308 108.800 0.101 0.000 2.324 327 G HA2 0.496 4.460 3.960 0.007 0.000 0.293 327 G HA3 0.496 4.460 3.960 0.007 0.000 0.293 327 G C -1.907 173.135 174.900 0.237 0.000 1.297 327 G CA -0.889 44.282 45.100 0.119 0.000 0.853 327 G HN 0.743 nan 8.290 nan 0.000 0.535 328 F N -1.227 118.749 119.950 0.044 0.000 2.741 328 F HA 0.905 5.437 4.527 0.008 0.000 0.313 328 F C -0.323 175.504 175.800 0.046 0.000 1.153 328 F CA -0.632 57.398 58.000 0.049 0.000 0.931 328 F CB 1.611 40.646 39.000 0.058 0.000 1.335 328 F HN 1.277 nan 8.300 nan 0.000 0.460 329 S N 0.824 116.629 115.700 0.175 0.000 2.569 329 S HA 0.841 5.315 4.470 0.007 0.000 0.280 329 S C -1.497 173.226 174.600 0.204 0.000 1.111 329 S CA -0.725 57.502 58.200 0.046 0.000 0.887 329 S CB 1.878 65.081 63.200 0.004 0.000 1.095 329 S HN 0.809 nan 8.310 nan 0.000 0.476 330 I N 1.687 122.339 120.570 0.137 0.000 2.433 330 I HA 0.491 4.665 4.170 0.007 0.000 0.292 330 I C -0.546 175.634 176.117 0.105 0.000 1.001 330 I CA -0.295 61.108 61.300 0.171 0.000 1.119 330 I CB 2.397 40.525 38.000 0.214 0.000 1.289 330 I HN 0.707 nan 8.210 nan 0.000 0.438 331 T N 6.993 121.609 114.554 0.102 0.000 2.841 331 T HA 0.590 4.944 4.350 0.007 0.000 0.285 331 T C -0.551 174.192 174.700 0.072 0.000 0.991 331 T CA -0.502 61.641 62.100 0.071 0.000 0.966 331 T CB 1.231 70.125 68.868 0.044 0.000 0.962 331 T HN 0.250 nan 8.240 nan 0.000 0.438 332 L N 3.811 125.085 121.223 0.085 0.000 2.333 332 L HA 0.683 5.027 4.340 0.007 0.000 0.280 332 L C -1.105 175.822 176.870 0.094 0.000 1.004 332 L CA -1.130 53.760 54.840 0.082 0.000 0.820 332 L CB 1.796 43.912 42.059 0.095 0.000 1.247 332 L HN 0.387 nan 8.230 nan 0.000 0.416 333 L N 4.211 125.451 121.223 0.028 0.000 2.372 333 L HA 0.411 4.755 4.340 0.007 0.000 0.274 333 L C -0.154 176.718 176.870 0.002 0.000 0.988 333 L CA -0.312 54.535 54.840 0.011 0.000 0.833 333 L CB 1.453 43.486 42.059 -0.043 0.000 1.236 333 L HN 0.444 nan 8.230 nan 0.000 0.410 334 K N 4.184 124.610 120.400 0.043 0.000 2.451 334 K HA 0.453 4.777 4.320 0.007 0.000 0.280 334 K C -0.522 176.081 176.600 0.005 0.000 1.020 334 K CA 0.126 56.430 56.287 0.030 0.000 1.008 334 K CB 0.437 32.973 32.500 0.060 0.000 0.917 334 K HN 0.623 nan 8.250 nan 0.000 0.478 335 V N 0.072 119.981 119.914 -0.007 0.000 3.105 335 V HA 0.662 4.786 4.120 0.007 0.000 0.311 335 V C -1.230 174.865 176.094 0.002 0.000 1.287 335 V CA -0.784 61.511 62.300 -0.008 0.000 1.066 335 V CB 2.010 33.811 31.823 -0.037 0.000 1.105 335 V HN 0.979 nan 8.190 nan 0.000 0.462 336 D N -2.042 118.364 120.400 0.010 0.000 2.825 336 D HA 0.366 5.011 4.640 0.007 0.000 0.327 336 D C 0.211 176.525 176.300 0.023 0.000 1.277 336 D CA -0.208 53.800 54.000 0.014 0.000 0.950 336 D CB 0.309 41.119 40.800 0.017 0.000 1.438 336 D HN 0.361 nan 8.370 nan 0.000 0.526 337 D N -0.321 120.094 120.400 0.024 0.000 2.123 337 D HA -0.139 4.505 4.640 0.007 0.000 0.196 337 D C 1.390 177.716 176.300 0.043 0.000 0.992 337 D CA 1.482 55.501 54.000 0.031 0.000 0.833 337 D CB 0.030 40.846 40.800 0.026 0.000 0.954 337 D HN 0.437 nan 8.370 nan 0.000 0.455 338 E N -0.028 120.195 120.200 0.040 0.000 2.077 338 E HA -0.103 4.251 4.350 0.007 0.000 0.193 338 E C 2.174 178.812 176.600 0.064 0.000 0.989 338 E CA 1.300 57.728 56.400 0.046 0.000 0.800 338 E CB -0.434 29.287 29.700 0.036 0.000 0.746 338 E HN 0.256 nan 8.360 nan 0.000 0.452 339 T N 0.631 115.224 114.554 0.065 0.000 2.904 339 T HA -0.021 4.333 4.350 0.007 0.000 0.267 339 T C 1.882 176.669 174.700 0.145 0.000 1.059 339 T CA 0.664 62.819 62.100 0.092 0.000 1.137 339 T CB -0.136 68.770 68.868 0.064 0.000 0.879 339 T HN 0.052 nan 8.240 nan 0.000 0.467 340 L N 0.826 122.119 121.223 0.116 0.000 2.109 340 L HA 0.025 4.369 4.340 0.007 0.000 0.207 340 L C 3.115 180.100 176.870 0.192 0.000 1.086 340 L CA 0.991 55.926 54.840 0.157 0.000 0.760 340 L CB -0.714 41.395 42.059 0.083 0.000 0.910 340 L HN 0.249 nan 8.230 nan 0.000 0.437 341 A N 0.303 123.200 122.820 0.128 0.000 1.940 341 A HA -0.170 4.154 4.320 0.007 0.000 0.219 341 A C 2.242 179.902 177.584 0.127 0.000 1.176 341 A CA 1.476 53.579 52.037 0.110 0.000 0.631 341 A CB -0.651 18.393 19.000 0.074 0.000 0.814 341 A HN 0.372 nan 8.150 nan 0.000 0.446 342 L N -2.009 119.298 121.223 0.141 0.000 2.156 342 L HA -0.149 4.195 4.340 0.007 0.000 0.208 342 L C 2.567 179.553 176.870 0.193 0.000 1.095 342 L CA 0.901 55.821 54.840 0.133 0.000 0.770 342 L CB -0.421 41.708 42.059 0.117 0.000 0.914 342 L HN 0.758 nan 8.230 nan 0.000 0.439 343 W N 1.618 122.971 121.300 0.088 0.000 2.381 343 W HA -0.193 4.470 4.660 0.005 0.000 0.301 343 W C 1.560 178.225 176.519 0.243 0.000 1.205 343 W CA 1.455 58.888 57.345 0.147 0.000 1.285 343 W CB 0.046 29.554 29.460 0.080 0.000 1.133 343 W HN 0.234 nan 8.180 nan 0.000 0.521 344 D N 0.765 121.318 120.400 0.254 0.000 2.347 344 D HA 0.040 4.684 4.640 0.007 0.000 0.215 344 D C 0.951 177.369 176.300 0.196 0.000 0.976 344 D CA 0.645 54.745 54.000 0.167 0.000 0.884 344 D CB -0.404 40.474 40.800 0.130 0.000 0.915 344 D HN -0.064 nan 8.370 nan 0.000 0.526 345 A N 1.802 124.703 122.820 0.135 0.000 2.466 345 A HA 0.260 4.584 4.320 0.007 0.000 0.238 345 A C -2.174 175.405 177.584 -0.009 0.000 1.074 345 A CA -0.821 51.250 52.037 0.057 0.000 0.774 345 A CB -0.211 18.793 19.000 0.008 0.000 1.015 345 A HN -0.075 nan 8.150 nan 0.000 0.498 346 P HA 0.216 nan 4.420 nan 0.000 0.265 346 P C -0.678 176.269 177.300 -0.589 0.000 1.187 346 P CA 0.270 63.189 63.100 -0.300 0.000 0.766 346 P CB 0.637 32.230 31.700 -0.178 0.000 0.820 347 V N 4.647 123.969 119.914 -0.985 0.000 2.808 347 V HA 0.406 4.530 4.120 0.007 0.000 0.308 347 V C -1.382 174.164 176.094 -0.914 0.000 1.099 347 V CA -0.450 61.307 62.300 -0.905 0.000 0.920 347 V CB 1.692 32.881 31.823 -1.057 0.000 1.014 347 V HN 0.541 nan 8.190 nan 0.000 0.425 348 H N 4.743 123.660 119.070 -0.254 0.000 2.607 348 H HA 0.498 5.057 4.556 0.006 0.000 0.248 348 H C -0.177 175.076 175.328 -0.125 0.000 1.355 348 H CA 0.149 56.101 56.048 -0.160 0.000 1.524 348 H CB 1.375 31.076 29.762 -0.102 0.000 1.563 348 H HN 0.842 nan 8.280 nan 0.000 0.509 349 T N -1.574 112.952 114.554 -0.046 0.000 2.901 349 T HA 0.309 4.663 4.350 0.007 0.000 0.293 349 T C -2.070 172.575 174.700 -0.091 0.000 1.084 349 T CA -2.203 59.859 62.100 -0.063 0.000 1.008 349 T CB 2.853 71.700 68.868 -0.034 0.000 1.170 349 T HN -0.103 nan 8.240 nan 0.000 0.509 350 P HA -0.072 nan 4.420 nan 0.000 0.216 350 P C 1.362 178.594 177.300 -0.113 0.000 1.154 350 P CA 1.857 64.783 63.100 -0.290 0.000 0.865 350 P CB -0.134 31.219 31.700 -0.578 0.000 0.789 351 A N -2.253 120.514 122.820 -0.088 0.000 2.063 351 A HA 0.195 4.519 4.320 0.007 0.000 0.211 351 A C 0.913 178.605 177.584 0.180 0.000 1.177 351 A CA 0.532 52.580 52.037 0.018 0.000 0.759 351 A CB -0.229 18.722 19.000 -0.081 0.000 0.857 351 A HN 0.096 nan 8.150 nan 0.000 0.468 352 L N 0.159 121.447 121.223 0.108 0.000 2.381 352 L HA 0.477 4.821 4.340 0.007 0.000 0.274 352 L C -1.138 175.612 176.870 -0.201 0.000 0.988 352 L CA -0.626 54.210 54.840 -0.006 0.000 0.824 352 L CB 2.011 43.963 42.059 -0.179 0.000 1.263 352 L HN 0.260 nan 8.230 nan 0.000 0.410 353 N N 3.303 121.933 118.700 -0.116 0.000 2.571 353 N HA 0.562 5.306 4.740 0.007 0.000 0.286 353 N C -1.633 173.935 175.510 0.096 0.000 1.138 353 N CA -0.504 52.490 53.050 -0.093 0.000 0.859 353 N CB 1.266 39.799 38.487 0.076 0.000 1.414 353 N HN 0.497 nan 8.380 nan 0.000 0.529 354 W N 3.217 124.458 121.300 -0.098 0.000 3.025 354 W HA 0.856 5.518 4.660 0.003 0.000 0.343 354 W C 0.185 176.633 176.519 -0.119 0.000 1.246 354 W CA -0.465 56.838 57.345 -0.071 0.000 1.178 354 W CB 0.070 29.482 29.460 -0.081 0.000 1.463 354 W HN 0.710 nan 8.180 nan 0.000 0.578 355 G N 1.457 110.442 108.800 0.308 0.000 2.796 355 G HA2 0.045 4.009 3.960 0.007 0.000 0.571 355 G HA3 0.045 4.009 3.960 0.007 0.000 0.571 355 G C -0.416 174.619 174.900 0.225 0.000 1.370 355 G CA -0.259 44.961 45.100 0.200 0.000 0.856 355 G HN 1.114 nan 8.290 nan 0.000 0.538 356 K N 0.000 120.509 120.400 0.182 0.000 2.780 356 K HA 0.000 4.324 4.320 0.007 0.000 0.191 356 K CA 0.000 56.398 56.287 0.185 0.000 0.838 356 K CB 0.000 32.561 32.500 0.102 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543