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 3da8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPLRVPPSAP ARLVVLASGT GSLLRSLLDA AVGDYPARVV AVGVDRECRA DATA SEQUENCE AEIAAEASVP VFTVRLADHP SRDAWDVAIT AATAAHEPDL VVSAGFMRIL DATA SEQUENCE GPQFLSRFYG RTLNTHPALL PAFPGTHGVA DALAYGVKVT GATVHLVDAG DATA SEQUENCE TDTGPILAQQ PVPVLDGDDE ETLHERIKVT ERRLLVAAVA ALATHGVTVV DATA SEQUENCE GRTATMGRKV TIG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.617 176.600 0.029 0.000 1.382 3 E CA 0.000 56.412 56.400 0.020 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 P HA 0.482 nan 4.420 nan 0.000 0.271 4 P C -0.469 176.853 177.300 0.035 0.000 1.216 4 P CA -0.717 62.401 63.100 0.031 0.000 0.776 4 P CB 0.643 32.356 31.700 0.022 0.000 0.881 5 L N 3.800 125.051 121.223 0.048 0.000 2.319 5 L HA 0.299 4.639 4.340 -0.001 0.000 0.280 5 L C -0.057 176.824 176.870 0.018 0.000 1.099 5 L CA 0.184 55.050 54.840 0.044 0.000 0.828 5 L CB 0.060 42.163 42.059 0.072 0.000 1.150 5 L HN 0.297 nan 8.230 nan 0.000 0.442 6 R N 4.542 125.048 120.500 0.010 0.000 2.409 6 R HA 0.552 4.892 4.340 -0.001 0.000 0.313 6 R C -1.408 174.889 176.300 -0.005 0.000 0.953 6 R CA -0.835 55.267 56.100 0.003 0.000 0.849 6 R CB 1.862 32.165 30.300 0.005 0.000 1.171 6 R HN 0.440 nan 8.270 nan 0.000 0.458 7 V N 5.738 125.645 119.914 -0.011 0.000 2.328 7 V HA 0.276 4.396 4.120 -0.001 0.000 0.278 7 V C -1.997 174.094 176.094 -0.005 0.000 1.021 7 V CA -2.052 60.240 62.300 -0.013 0.000 0.838 7 V CB 1.349 33.156 31.823 -0.025 0.000 0.999 7 V HN 0.590 nan 8.190 nan 0.000 0.447 8 P HA 0.324 nan 4.420 nan 0.000 0.274 8 P C -2.653 174.643 177.300 -0.006 0.000 1.246 8 P CA -1.695 61.403 63.100 -0.002 0.000 0.795 8 P CB -0.208 31.489 31.700 -0.005 0.000 1.006 9 P HA -0.009 nan 4.420 nan 0.000 0.266 9 P C 0.277 177.558 177.300 -0.032 0.000 1.193 9 P CA 0.552 63.636 63.100 -0.027 0.000 0.770 9 P CB 0.126 31.808 31.700 -0.031 0.000 0.836 10 S N -0.230 115.443 115.700 -0.046 0.000 2.787 10 S HA 0.383 4.853 4.470 -0.001 0.000 0.255 10 S C 0.615 175.186 174.600 -0.049 0.000 1.051 10 S CA -0.285 57.892 58.200 -0.037 0.000 1.124 10 S CB -0.171 63.014 63.200 -0.025 0.000 1.104 10 S HN 0.551 nan 8.310 nan 0.000 0.623 11 A N 4.058 126.832 122.820 -0.075 0.000 2.520 11 A HA 0.509 4.828 4.320 -0.001 0.000 0.245 11 A C -1.836 175.713 177.584 -0.058 0.000 1.072 11 A CA -0.781 51.205 52.037 -0.086 0.000 0.761 11 A CB -0.562 18.363 19.000 -0.126 0.000 1.004 11 A HN 0.430 nan 8.150 nan 0.000 0.499 12 P HA 0.387 nan 4.420 nan 0.000 0.276 12 P C -0.366 176.918 177.300 -0.027 0.000 1.264 12 P CA 0.167 63.244 63.100 -0.038 0.000 0.769 12 P CB 0.871 32.559 31.700 -0.019 0.000 0.840 13 A N 5.056 127.856 122.820 -0.034 0.000 2.304 13 A HA 0.486 4.806 4.320 -0.001 0.000 0.301 13 A C 0.248 177.834 177.584 0.004 0.000 1.132 13 A CA -0.781 51.244 52.037 -0.020 0.000 0.819 13 A CB 0.635 19.613 19.000 -0.037 0.000 1.094 13 A HN 0.495 nan 8.150 nan 0.000 0.492 14 R N 0.674 121.180 120.500 0.011 0.000 2.229 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.328 14 R C -1.213 175.095 176.300 0.014 0.000 1.009 14 R CA -0.524 55.589 56.100 0.021 0.000 0.864 14 R CB 1.203 31.522 30.300 0.032 0.000 1.085 14 R HN 0.540 nan 8.270 nan 0.000 0.453 15 L N 3.713 124.943 121.223 0.010 0.000 2.322 15 L HA 0.437 4.777 4.340 -0.001 0.000 0.281 15 L C -1.017 175.836 176.870 -0.029 0.000 1.014 15 L CA -0.638 54.200 54.840 -0.004 0.000 0.815 15 L CB 2.006 44.075 42.059 0.018 0.000 1.247 15 L HN 0.304 nan 8.230 nan 0.000 0.421 16 V N 5.709 125.594 119.914 -0.048 0.000 2.435 16 V HA 0.522 4.642 4.120 -0.001 0.000 0.290 16 V C -0.374 175.670 176.094 -0.083 0.000 1.030 16 V CA -0.651 61.613 62.300 -0.061 0.000 0.881 16 V CB 1.862 33.667 31.823 -0.030 0.000 0.983 16 V HN 0.551 nan 8.190 nan 0.000 0.445 17 V N 6.449 126.297 119.914 -0.110 0.000 2.398 17 V HA 0.458 4.578 4.120 -0.001 0.000 0.286 17 V C -0.158 175.800 176.094 -0.227 0.000 1.026 17 V CA -0.513 61.707 62.300 -0.133 0.000 0.868 17 V CB 1.588 33.349 31.823 -0.103 0.000 0.982 17 V HN 0.605 nan 8.190 nan 0.000 0.443 18 L N 4.756 125.809 121.223 -0.283 0.000 2.282 18 L HA 0.883 5.222 4.340 -0.001 0.000 0.288 18 L C 0.194 176.929 176.870 -0.225 0.000 1.033 18 L CA -0.193 54.338 54.840 -0.516 0.000 0.807 18 L CB 1.483 42.949 42.059 -0.989 0.000 1.209 18 L HN 0.773 nan 8.230 nan 0.000 0.423 19 A N 1.947 124.738 122.820 -0.049 0.000 2.572 19 A HA 0.735 5.055 4.320 -0.001 0.000 0.295 19 A C -0.103 177.631 177.584 0.251 0.000 1.072 19 A CA -0.380 51.733 52.037 0.128 0.000 0.691 19 A CB 1.993 20.995 19.000 0.002 0.000 1.291 19 A HN 0.573 nan 8.150 nan 0.000 0.404 20 S N -0.400 115.399 115.700 0.165 0.000 2.817 20 S HA 0.426 4.896 4.470 -0.001 0.000 0.262 20 S C 0.707 175.321 174.600 0.024 0.000 1.051 20 S CA 0.371 58.619 58.200 0.079 0.000 1.185 20 S CB 0.712 63.903 63.200 -0.014 0.000 1.152 20 S HN 1.391 nan 8.310 nan 0.000 0.653 21 G N 1.690 110.504 108.800 0.023 0.000 3.291 21 G HA2 0.363 4.323 3.960 -0.001 0.000 0.173 21 G HA3 0.363 4.323 3.960 -0.001 0.000 0.173 21 G C 0.771 175.671 174.900 0.001 0.000 1.099 21 G CA 0.420 45.523 45.100 0.005 0.000 0.794 21 G HN 0.191 nan 8.290 nan 0.000 0.651 22 T N -2.280 112.272 114.554 -0.003 0.000 3.085 22 T HA 0.322 4.671 4.350 -0.001 0.000 0.263 22 T C 1.824 176.516 174.700 -0.014 0.000 1.127 22 T CA 1.251 63.345 62.100 -0.009 0.000 1.103 22 T CB -0.098 68.764 68.868 -0.011 0.000 0.921 22 T HN 2.236 nan 8.240 nan 0.000 0.510 23 G N 1.451 110.244 108.800 -0.012 0.000 2.160 23 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.251 23 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.251 23 G C 1.060 175.944 174.900 -0.025 0.000 1.008 23 G CA 0.988 46.077 45.100 -0.019 0.000 0.724 23 G HN 1.035 nan 8.290 nan 0.000 0.514 24 S N -0.861 114.824 115.700 -0.025 0.000 2.370 24 S HA -0.083 4.387 4.470 -0.001 0.000 0.226 24 S C 2.251 176.829 174.600 -0.035 0.000 1.033 24 S CA 1.685 59.865 58.200 -0.033 0.000 1.011 24 S CB -0.202 62.974 63.200 -0.039 0.000 0.852 24 S HN 1.069 nan 8.310 nan 0.000 0.457 25 L N 1.107 122.313 121.223 -0.028 0.000 2.056 25 L HA 0.152 4.492 4.340 -0.001 0.000 0.207 25 L C 2.305 179.153 176.870 -0.037 0.000 1.078 25 L CA 1.443 56.266 54.840 -0.028 0.000 0.749 25 L CB -0.948 41.101 42.059 -0.016 0.000 0.901 25 L HN 0.391 nan 8.230 nan 0.000 0.433 26 L N -0.168 121.033 121.223 -0.037 0.000 2.043 26 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 26 L C 2.666 179.505 176.870 -0.052 0.000 1.075 26 L CA 1.828 56.641 54.840 -0.046 0.000 0.752 26 L CB -0.633 41.397 42.059 -0.047 0.000 0.891 26 L HN 0.262 nan 8.230 nan 0.000 0.432 27 R N -1.011 119.460 120.500 -0.048 0.000 2.083 27 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 27 R C 2.269 178.531 176.300 -0.064 0.000 1.137 27 R CA 1.648 57.717 56.100 -0.051 0.000 0.951 27 R CB -0.582 29.692 30.300 -0.044 0.000 0.851 27 R HN 0.424 nan 8.270 nan 0.000 0.434 28 S N 1.148 116.810 115.700 -0.063 0.000 2.368 28 S HA -0.093 4.376 4.470 -0.001 0.000 0.225 28 S C 1.982 176.515 174.600 -0.111 0.000 1.030 28 S CA 1.031 59.185 58.200 -0.076 0.000 0.999 28 S CB -0.166 62.999 63.200 -0.060 0.000 0.844 28 S HN 0.195 nan 8.310 nan 0.000 0.459 29 L N 0.928 122.091 121.223 -0.100 0.000 2.056 29 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 29 L C 2.229 179.002 176.870 -0.161 0.000 1.078 29 L CA 0.993 55.754 54.840 -0.132 0.000 0.749 29 L CB -0.508 41.509 42.059 -0.071 0.000 0.901 29 L HN 0.279 nan 8.230 nan 0.000 0.433 30 L N -0.616 120.541 121.223 -0.110 0.000 2.046 30 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 30 L C 2.189 178.990 176.870 -0.115 0.000 1.077 30 L CA 1.024 55.806 54.840 -0.097 0.000 0.747 30 L CB -0.617 41.402 42.059 -0.067 0.000 0.896 30 L HN 0.280 nan 8.230 nan 0.000 0.432 31 D N 0.156 120.485 120.400 -0.118 0.000 2.144 31 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 31 D C 2.187 178.386 176.300 -0.168 0.000 0.984 31 D CA 1.508 55.439 54.000 -0.115 0.000 0.834 31 D CB 0.022 40.767 40.800 -0.093 0.000 0.955 31 D HN 0.324 nan 8.370 nan 0.000 0.465 32 A N 0.623 123.279 122.820 -0.273 0.000 1.970 32 A HA 0.219 4.539 4.320 -0.001 0.000 0.216 32 A C 1.699 178.907 177.584 -0.625 0.000 1.170 32 A CA 0.949 52.709 52.037 -0.462 0.000 0.645 32 A CB -0.187 18.425 19.000 -0.648 0.000 0.816 32 A HN 0.160 nan 8.150 nan 0.000 0.447 33 A N 0.770 123.295 122.820 -0.492 0.000 3.063 33 A HA 0.496 4.816 4.320 -0.001 0.000 0.263 33 A C 0.288 177.837 177.584 -0.058 0.000 1.736 33 A CA 0.333 52.215 52.037 -0.258 0.000 1.408 33 A CB -1.455 17.487 19.000 -0.097 0.000 1.108 33 A HN 1.140 nan 8.150 nan 0.000 0.621 34 V N -2.611 117.284 119.914 -0.032 0.000 3.130 34 V HA 0.960 5.079 4.120 -0.001 0.000 0.310 34 V C 0.859 176.986 176.094 0.054 0.000 1.158 34 V CA -0.141 62.163 62.300 0.007 0.000 1.029 34 V CB 0.797 32.607 31.823 -0.022 0.000 1.057 34 V HN 1.911 nan 8.190 nan 0.000 0.436 35 G N 1.781 110.605 108.800 0.041 0.000 2.651 35 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.315 35 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.315 35 G C 0.296 175.233 174.900 0.062 0.000 1.258 35 G CA 1.187 46.313 45.100 0.043 0.000 1.002 35 G HN 1.066 nan 8.290 nan 0.000 0.551 36 D N -0.192 120.246 120.400 0.064 0.000 2.363 36 D HA 0.186 4.826 4.640 -0.001 0.000 0.226 36 D C 0.934 177.273 176.300 0.066 0.000 1.020 36 D CA 0.279 54.308 54.000 0.049 0.000 0.892 36 D CB -0.111 40.707 40.800 0.029 0.000 0.900 36 D HN 0.380 nan 8.370 nan 0.000 0.531 37 Y N 1.997 122.288 120.300 -0.016 0.000 2.717 37 Y HA 0.045 4.595 4.550 -0.000 0.000 0.330 37 Y C -1.458 174.428 175.900 -0.023 0.000 1.217 37 Y CA -1.519 56.570 58.100 -0.019 0.000 1.506 37 Y CB 0.874 39.325 38.460 -0.016 0.000 1.268 37 Y HN -0.000 nan 8.280 nan 0.000 0.561 38 P HA 0.218 nan 4.420 nan 0.000 0.255 38 P C -1.059 176.125 177.300 -0.195 0.000 1.427 38 P CA 0.556 63.496 63.100 -0.268 0.000 0.863 38 P CB -0.016 31.496 31.700 -0.314 0.000 1.444 39 A N -0.152 122.617 122.820 -0.085 0.000 2.609 39 A HA 0.826 5.145 4.320 -0.001 0.000 0.291 39 A C -0.872 176.816 177.584 0.174 0.000 1.096 39 A CA -0.666 51.400 52.037 0.049 0.000 0.684 39 A CB 1.863 20.894 19.000 0.051 0.000 1.282 39 A HN -0.143 nan 8.150 nan 0.000 0.412 40 R N 0.073 120.633 120.500 0.101 0.000 2.673 40 R HA 0.515 4.855 4.340 -0.001 0.000 0.281 40 R C -1.348 174.979 176.300 0.044 0.000 0.991 40 R CA -0.747 55.399 56.100 0.076 0.000 0.896 40 R CB 1.777 32.105 30.300 0.048 0.000 1.201 40 R HN 0.502 nan 8.270 nan 0.000 0.457 41 V N 3.489 123.414 119.914 0.020 0.000 2.415 41 V HA 0.016 4.135 4.120 -0.001 0.000 0.267 41 V C 1.627 177.709 176.094 -0.020 0.000 1.042 41 V CA -0.005 62.289 62.300 -0.010 0.000 1.000 41 V CB 0.863 32.669 31.823 -0.030 0.000 1.015 41 V HN 0.698 nan 8.190 nan 0.000 0.478 42 V N 2.183 122.078 119.914 -0.032 0.000 3.471 42 V HA 0.717 4.836 4.120 -0.001 0.000 0.258 42 V C 0.679 176.698 176.094 -0.126 0.000 1.192 42 V CA 0.840 63.120 62.300 -0.033 0.000 1.116 42 V CB -0.036 31.797 31.823 0.017 0.000 0.792 42 V HN 0.950 nan 8.190 nan 0.000 0.459 43 A N -0.767 121.941 122.820 -0.186 0.000 2.597 43 A HA 0.756 5.075 4.320 -0.001 0.000 0.292 43 A C -1.351 176.143 177.584 -0.150 0.000 1.057 43 A CA -0.291 51.594 52.037 -0.254 0.000 0.674 43 A CB 1.798 20.322 19.000 -0.793 0.000 1.278 43 A HN 0.450 nan 8.150 nan 0.000 0.416 44 V N 0.837 120.651 119.914 -0.167 0.000 2.487 44 V HA 0.727 4.847 4.120 -0.001 0.000 0.298 44 V C 0.633 176.329 176.094 -0.663 0.000 1.028 44 V CA 0.060 62.190 62.300 -0.285 0.000 0.860 44 V CB 1.852 33.561 31.823 -0.189 0.000 0.991 44 V HN 1.457 nan 8.190 nan 0.000 0.427 45 G N 3.160 111.359 108.800 -1.002 0.000 2.372 45 G HA2 0.698 4.658 3.960 -0.001 0.000 0.323 45 G HA3 0.698 4.658 3.960 -0.001 0.000 0.323 45 G C -0.703 173.796 174.900 -0.668 0.000 1.152 45 G CA -0.446 43.656 45.100 -1.663 0.000 0.906 45 G HN 0.993 nan 8.290 nan 0.000 0.460 46 V N -0.026 119.666 119.914 -0.370 0.000 3.102 46 V HA 0.738 4.858 4.120 -0.001 0.000 0.312 46 V C -0.152 176.068 176.094 0.209 0.000 1.135 46 V CA -0.762 61.545 62.300 0.013 0.000 1.022 46 V CB 2.498 34.316 31.823 -0.008 0.000 1.056 46 V HN 0.639 nan 8.190 nan 0.000 0.436 47 D N 0.434 121.024 120.400 0.317 0.000 2.431 47 D HA 0.217 4.856 4.640 -0.001 0.000 0.213 47 D C 0.401 176.776 176.300 0.126 0.000 1.130 47 D CA -0.053 54.111 54.000 0.273 0.000 0.834 47 D CB 0.393 41.335 40.800 0.237 0.000 0.985 47 D HN 0.933 nan 8.370 nan 0.000 0.504 48 R N -2.113 118.440 120.500 0.089 0.000 2.741 48 R HA 0.351 4.691 4.340 -0.001 0.000 0.276 48 R C -1.564 174.757 176.300 0.035 0.000 1.028 48 R CA -0.713 55.414 56.100 0.045 0.000 0.865 48 R CB 0.343 30.649 30.300 0.010 0.000 1.268 48 R HN -0.220 nan 8.270 nan 0.000 0.475 49 E N 0.441 120.654 120.200 0.023 0.000 2.376 49 E HA 0.401 4.751 4.350 -0.001 0.000 0.266 49 E C 0.032 176.637 176.600 0.008 0.000 1.009 49 E CA 0.255 56.664 56.400 0.015 0.000 0.902 49 E CB 0.434 30.141 29.700 0.012 0.000 0.972 49 E HN 0.729 nan 8.360 nan 0.000 0.439 50 C N -0.634 118.668 119.300 0.004 0.000 3.312 50 C HA 0.820 5.280 4.460 -0.001 0.000 0.332 50 C C 1.738 176.726 174.990 -0.004 0.000 1.340 50 C CA -0.206 58.812 59.018 0.000 0.000 1.265 50 C CB 0.908 28.651 27.740 0.005 0.000 1.563 50 C HN 0.854 nan 8.230 nan 0.000 0.471 51 R N 0.329 120.825 120.500 -0.007 0.000 2.096 51 R HA 0.241 4.581 4.340 -0.001 0.000 0.235 51 R C 2.227 178.518 176.300 -0.015 0.000 1.127 51 R CA 3.203 59.297 56.100 -0.010 0.000 0.968 51 R CB -1.567 28.726 30.300 -0.011 0.000 0.861 51 R HN 1.995 nan 8.270 nan 0.000 0.440 52 A N 0.932 123.743 122.820 -0.015 0.000 1.917 52 A HA 0.125 4.445 4.320 -0.001 0.000 0.219 52 A C 2.836 180.399 177.584 -0.034 0.000 1.182 52 A CA 2.173 54.196 52.037 -0.025 0.000 0.633 52 A CB -0.922 18.065 19.000 -0.022 0.000 0.819 52 A HN 1.003 nan 8.150 nan 0.000 0.448 53 A N -0.330 122.472 122.820 -0.030 0.000 1.933 53 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 53 A C 1.919 179.489 177.584 -0.023 0.000 1.175 53 A CA 1.686 53.703 52.037 -0.034 0.000 0.628 53 A CB -0.508 18.479 19.000 -0.022 0.000 0.814 53 A HN 0.667 nan 8.150 nan 0.000 0.444 54 E N -0.368 119.822 120.200 -0.016 0.000 2.072 54 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 54 E C 1.862 178.452 176.600 -0.016 0.000 0.985 54 E CA 1.123 57.516 56.400 -0.012 0.000 0.801 54 E CB -0.292 29.403 29.700 -0.009 0.000 0.750 54 E HN 0.688 nan 8.360 nan 0.000 0.452 55 I N 1.399 121.957 120.570 -0.021 0.000 2.163 55 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 55 I C 2.564 178.665 176.117 -0.028 0.000 1.085 55 I CA 1.108 62.394 61.300 -0.025 0.000 1.347 55 I CB -0.314 37.669 38.000 -0.029 0.000 1.044 55 I HN 0.090 nan 8.210 nan 0.000 0.408 56 A N 0.656 123.456 122.820 -0.033 0.000 1.883 56 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 56 A C 2.544 180.114 177.584 -0.022 0.000 1.186 56 A CA 2.052 54.068 52.037 -0.036 0.000 0.624 56 A CB -0.999 17.970 19.000 -0.051 0.000 0.822 56 A HN 0.440 nan 8.150 nan 0.000 0.444 57 A N -0.356 122.454 122.820 -0.016 0.000 1.902 57 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 57 A C 1.880 179.461 177.584 -0.005 0.000 1.181 57 A CA 1.786 53.821 52.037 -0.005 0.000 0.623 57 A CB -0.595 18.405 19.000 -0.001 0.000 0.818 57 A HN 0.626 nan 8.150 nan 0.000 0.443 58 E N -0.498 119.696 120.200 -0.009 0.000 2.209 58 E HA -0.079 4.271 4.350 -0.001 0.000 0.196 58 E C 1.686 178.280 176.600 -0.011 0.000 0.993 58 E CA 0.967 57.361 56.400 -0.010 0.000 0.819 58 E CB -0.188 29.505 29.700 -0.012 0.000 0.745 58 E HN 0.611 nan 8.360 nan 0.000 0.477 59 A N 0.006 122.817 122.820 -0.014 0.000 2.379 59 A HA 0.177 4.497 4.320 -0.001 0.000 0.236 59 A C 0.611 178.189 177.584 -0.010 0.000 1.272 59 A CA 0.100 52.128 52.037 -0.015 0.000 0.886 59 A CB 0.125 19.111 19.000 -0.023 0.000 0.962 59 A HN 0.042 nan 8.150 nan 0.000 0.504 60 S N -1.357 114.341 115.700 -0.004 0.000 3.635 60 S HA -0.133 4.337 4.470 -0.001 0.000 0.328 60 S C 0.091 174.694 174.600 0.005 0.000 1.135 60 S CA 0.748 58.950 58.200 0.003 0.000 0.942 60 S CB -2.142 61.061 63.200 0.005 0.000 0.930 60 S HN 0.565 nan 8.310 nan 0.000 0.512 61 V N 3.052 122.965 119.914 -0.002 0.000 2.427 61 V HA 0.415 4.534 4.120 -0.001 0.000 0.286 61 V C -1.649 174.449 176.094 0.006 0.000 1.034 61 V CA -1.882 60.415 62.300 -0.006 0.000 0.893 61 V CB 1.286 33.093 31.823 -0.027 0.000 0.982 61 V HN 0.101 nan 8.190 nan 0.000 0.452 62 P HA 0.163 nan 4.420 nan 0.000 0.268 62 P C -0.816 176.519 177.300 0.060 0.000 1.205 62 P CA 0.060 63.202 63.100 0.071 0.000 0.771 62 P CB 0.912 32.700 31.700 0.147 0.000 0.858 63 V N 4.241 124.202 119.914 0.079 0.000 2.448 63 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 63 V C 0.036 176.222 176.094 0.153 0.000 1.025 63 V CA -0.466 61.853 62.300 0.032 0.000 0.859 63 V CB 0.826 32.642 31.823 -0.013 0.000 0.988 63 V HN 0.479 nan 8.190 nan 0.000 0.431 64 F N 1.626 121.599 119.950 0.037 0.000 2.522 64 F HA 0.903 5.429 4.527 -0.001 0.000 0.324 64 F C -0.087 175.758 175.800 0.075 0.000 1.077 64 F CA -0.631 57.412 58.000 0.071 0.000 0.944 64 F CB 1.842 40.905 39.000 0.104 0.000 1.175 64 F HN 0.306 nan 8.300 nan 0.000 0.468 65 T N 2.585 117.291 114.554 0.255 0.000 2.840 65 T HA 0.578 4.927 4.350 -0.001 0.000 0.287 65 T C -1.145 173.726 174.700 0.285 0.000 0.991 65 T CA -0.628 61.582 62.100 0.184 0.000 0.964 65 T CB 1.546 70.497 68.868 0.139 0.000 0.954 65 T HN 0.582 nan 8.240 nan 0.000 0.438 66 V N 4.610 124.726 119.914 0.337 0.000 2.398 66 V HA 0.416 4.536 4.120 -0.001 0.000 0.282 66 V C 0.055 176.509 176.094 0.600 0.000 1.014 66 V CA -0.959 61.596 62.300 0.425 0.000 0.838 66 V CB 0.995 32.993 31.823 0.290 0.000 1.018 66 V HN 0.722 nan 8.190 nan 0.000 0.432 67 R N 3.256 124.045 120.500 0.482 0.000 2.349 67 R HA 0.487 4.827 4.340 -0.001 0.000 0.299 67 R C 1.063 177.601 176.300 0.397 0.000 1.027 67 R CA -0.653 55.659 56.100 0.353 0.000 0.958 67 R CB 1.709 32.121 30.300 0.186 0.000 1.047 67 R HN 0.568 nan 8.270 nan 0.000 0.468 68 L N 1.969 123.221 121.223 0.049 0.000 2.043 68 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 68 L C 2.263 179.181 176.870 0.079 0.000 1.075 68 L CA 1.890 56.647 54.840 -0.139 0.000 0.752 68 L CB -0.372 41.450 42.059 -0.395 0.000 0.891 68 L HN 0.851 nan 8.230 nan 0.000 0.432 69 A N -1.040 121.808 122.820 0.047 0.000 2.121 69 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 69 A C 1.524 179.131 177.584 0.037 0.000 1.154 69 A CA 1.512 53.568 52.037 0.033 0.000 0.679 69 A CB -0.341 18.664 19.000 0.009 0.000 0.795 69 A HN 0.374 nan 8.150 nan 0.000 0.458 70 D N -0.518 119.910 120.400 0.046 0.000 2.328 70 D HA 0.083 4.723 4.640 -0.001 0.000 0.226 70 D C 0.008 176.070 176.300 -0.395 0.000 1.066 70 D CA 0.453 54.375 54.000 -0.130 0.000 0.861 70 D CB -0.033 40.686 40.800 -0.135 0.000 0.912 70 D HN 0.523 nan 8.370 nan 0.000 0.521 71 H N -0.773 118.374 119.070 0.129 0.000 2.821 71 H HA 0.203 4.759 4.556 -0.001 0.000 0.373 71 H C -1.542 173.845 175.328 0.098 0.000 1.165 71 H CA -1.314 54.815 56.048 0.135 0.000 1.154 71 H CB 2.359 32.252 29.762 0.218 0.000 1.765 71 H HN -0.193 nan 8.280 nan 0.000 0.549 72 P HA -0.028 nan 4.420 nan 0.000 0.236 72 P C -0.011 177.357 177.300 0.114 0.000 1.177 72 P CA 0.510 63.681 63.100 0.118 0.000 0.773 72 P CB 0.840 32.598 31.700 0.097 0.000 0.878 73 S N -2.284 113.508 115.700 0.153 0.000 2.615 73 S HA 0.471 4.940 4.470 -0.001 0.000 0.269 73 S C 0.675 175.372 174.600 0.161 0.000 1.161 73 S CA -0.792 57.481 58.200 0.122 0.000 0.817 73 S CB 2.266 65.526 63.200 0.101 0.000 1.131 73 S HN -0.237 nan 8.310 nan 0.000 0.467 74 R N 1.046 121.621 120.500 0.125 0.000 2.081 74 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 74 R C 1.614 178.063 176.300 0.247 0.000 1.131 74 R CA 2.447 58.647 56.100 0.166 0.000 0.960 74 R CB -1.164 29.191 30.300 0.091 0.000 0.856 74 R HN 0.870 nan 8.270 nan 0.000 0.436 75 D N -0.576 119.923 120.400 0.166 0.000 2.117 75 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 75 D C 1.648 178.022 176.300 0.122 0.000 0.987 75 D CA 1.665 55.749 54.000 0.139 0.000 0.829 75 D CB -0.170 40.686 40.800 0.095 0.000 0.961 75 D HN 0.321 nan 8.370 nan 0.000 0.460 76 A N -0.303 122.594 122.820 0.129 0.000 1.902 76 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 76 A C 2.163 179.720 177.584 -0.046 0.000 1.181 76 A CA 1.587 53.678 52.037 0.090 0.000 0.623 76 A CB -1.534 17.572 19.000 0.176 0.000 0.818 76 A HN 0.624 nan 8.150 nan 0.000 0.443 77 W N 1.121 122.322 121.300 -0.165 0.000 2.358 77 W HA -0.191 4.469 4.660 -0.000 0.000 0.303 77 W C 1.643 178.092 176.519 -0.116 0.000 1.208 77 W CA 1.872 59.045 57.345 -0.286 0.000 1.274 77 W CB -0.145 29.283 29.460 -0.054 0.000 1.138 77 W HN 0.447 nan 8.180 nan 0.000 0.515 78 D N -0.118 120.310 120.400 0.047 0.000 2.104 78 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 78 D C 2.125 178.345 176.300 -0.133 0.000 0.994 78 D CA 2.276 56.231 54.000 -0.076 0.000 0.830 78 D CB -0.471 40.430 40.800 0.168 0.000 0.959 78 D HN 0.110 nan 8.370 nan 0.000 0.452 79 V N 0.906 120.772 119.914 -0.080 0.000 2.332 79 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 79 V C 2.639 178.655 176.094 -0.130 0.000 1.055 79 V CA 1.927 64.184 62.300 -0.072 0.000 1.038 79 V CB -0.990 30.812 31.823 -0.035 0.000 0.651 79 V HN 0.335 nan 8.190 nan 0.000 0.450 80 A N -0.436 122.238 122.820 -0.245 0.000 1.873 80 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 80 A C 2.247 179.702 177.584 -0.216 0.000 1.186 80 A CA 2.042 53.938 52.037 -0.236 0.000 0.616 80 A CB -0.528 18.241 19.000 -0.386 0.000 0.823 80 A HN 0.509 nan 8.150 nan 0.000 0.442 81 I N -0.633 119.701 120.570 -0.394 0.000 2.439 81 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 81 I C 2.249 178.392 176.117 0.043 0.000 1.139 81 I CA 1.746 62.900 61.300 -0.243 0.000 1.438 81 I CB -0.075 37.559 38.000 -0.610 0.000 1.085 81 I HN 0.308 nan 8.210 nan 0.000 0.427 82 T N 1.055 115.657 114.554 0.079 0.000 2.708 82 T HA -0.134 4.216 4.350 -0.001 0.000 0.266 82 T C 1.953 176.689 174.700 0.060 0.000 1.037 82 T CA 1.434 63.635 62.100 0.168 0.000 1.146 82 T CB -0.385 68.532 68.868 0.082 0.000 0.865 82 T HN 0.533 nan 8.240 nan 0.000 0.435 83 A N 1.408 124.212 122.820 -0.026 0.000 1.902 83 A HA 0.181 4.500 4.320 -0.001 0.000 0.217 83 A C 2.634 180.150 177.584 -0.113 0.000 1.181 83 A CA 1.802 53.803 52.037 -0.061 0.000 0.623 83 A CB -1.073 17.888 19.000 -0.065 0.000 0.818 83 A HN 0.505 nan 8.150 nan 0.000 0.443 84 A N -1.070 121.656 122.820 -0.156 0.000 1.898 84 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 84 A C 2.306 179.563 177.584 -0.544 0.000 1.181 84 A CA 2.238 54.045 52.037 -0.383 0.000 0.620 84 A CB -1.158 17.616 19.000 -0.376 0.000 0.819 84 A HN 0.425 nan 8.150 nan 0.000 0.442 85 T N 0.261 114.675 114.554 -0.235 0.000 2.737 85 T HA 0.028 4.378 4.350 -0.001 0.000 0.265 85 T C 2.218 176.909 174.700 -0.014 0.000 1.038 85 T CA 1.463 63.508 62.100 -0.091 0.000 1.144 85 T CB -0.432 68.469 68.868 0.056 0.000 0.866 85 T HN 0.570 nan 8.240 nan 0.000 0.434 86 A N 1.381 124.269 122.820 0.114 0.000 2.019 86 A HA 0.202 4.521 4.320 -0.001 0.000 0.219 86 A C 2.553 180.136 177.584 -0.002 0.000 1.164 86 A CA 1.584 53.728 52.037 0.180 0.000 0.644 86 A CB -0.904 18.148 19.000 0.087 0.000 0.805 86 A HN 0.498 nan 8.150 nan 0.000 0.449 87 A N -1.443 121.298 122.820 -0.131 0.000 2.070 87 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 87 A C 1.770 179.161 177.584 -0.322 0.000 1.159 87 A CA 1.327 53.215 52.037 -0.248 0.000 0.656 87 A CB -0.736 18.049 19.000 -0.359 0.000 0.800 87 A HN 0.665 nan 8.150 nan 0.000 0.453 88 H N -0.509 118.499 119.070 -0.104 0.000 2.539 88 H HA 0.118 4.674 4.556 -0.001 0.000 0.269 88 H C -0.272 175.043 175.328 -0.022 0.000 0.980 88 H CA 0.523 56.535 56.048 -0.061 0.000 1.152 88 H CB 0.009 29.737 29.762 -0.057 0.000 1.407 88 H HN 0.623 nan 8.280 nan 0.000 0.564 89 E N 0.517 120.755 120.200 0.065 0.000 2.228 89 E HA -0.145 4.205 4.350 -0.001 0.000 0.213 89 E C -2.441 174.208 176.600 0.081 0.000 1.282 89 E CA -0.203 56.234 56.400 0.063 0.000 0.707 89 E CB -0.835 28.881 29.700 0.028 0.000 1.150 89 E HN 0.469 nan 8.360 nan 0.000 0.362 90 P HA 0.058 nan 4.420 nan 0.000 0.278 90 P C 0.121 177.465 177.300 0.073 0.000 1.238 90 P CA -0.091 63.041 63.100 0.054 0.000 0.794 90 P CB 0.813 32.495 31.700 -0.030 0.000 0.955 91 D N 1.012 121.436 120.400 0.040 0.000 2.271 91 D HA 0.128 4.767 4.640 -0.001 0.000 0.206 91 D C 0.607 176.926 176.300 0.030 0.000 0.967 91 D CA 1.051 55.073 54.000 0.037 0.000 0.867 91 D CB 0.432 41.240 40.800 0.013 0.000 0.960 91 D HN 0.306 nan 8.370 nan 0.000 0.509 92 L N 0.224 121.450 121.223 0.005 0.000 2.434 92 L HA 0.437 4.777 4.340 -0.001 0.000 0.260 92 L C -1.076 175.765 176.870 -0.047 0.000 0.983 92 L CA -0.881 53.954 54.840 -0.009 0.000 0.820 92 L CB 3.289 45.345 42.059 -0.005 0.000 1.361 92 L HN -0.382 nan 8.230 nan 0.000 0.410 93 V N 2.285 122.166 119.914 -0.055 0.000 2.588 93 V HA 0.483 4.603 4.120 -0.001 0.000 0.304 93 V C -0.450 175.622 176.094 -0.037 0.000 1.042 93 V CA -0.685 61.571 62.300 -0.075 0.000 0.877 93 V CB 2.371 34.130 31.823 -0.106 0.000 0.996 93 V HN 0.405 nan 8.190 nan 0.000 0.425 94 V N 4.020 123.903 119.914 -0.051 0.000 2.398 94 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 94 V C 0.688 176.743 176.094 -0.064 0.000 1.026 94 V CA 0.175 62.449 62.300 -0.042 0.000 0.868 94 V CB 1.799 33.603 31.823 -0.031 0.000 0.982 94 V HN 1.052 nan 8.190 nan 0.000 0.443 95 S N 2.498 118.174 115.700 -0.039 0.000 2.846 95 S HA 0.246 4.716 4.470 -0.001 0.000 0.249 95 S C 1.457 176.093 174.600 0.060 0.000 1.028 95 S CA 0.353 58.542 58.200 -0.019 0.000 1.043 95 S CB 0.786 63.970 63.200 -0.027 0.000 0.990 95 S HN 0.825 nan 8.310 nan 0.000 0.564 96 A N 1.963 124.799 122.820 0.027 0.000 1.940 96 A HA 0.173 4.493 4.320 -0.001 0.000 0.219 96 A C 2.058 179.684 177.584 0.070 0.000 1.176 96 A CA 1.645 53.708 52.037 0.042 0.000 0.631 96 A CB -1.303 17.710 19.000 0.021 0.000 0.814 96 A HN 0.748 nan 8.150 nan 0.000 0.446 97 G N -2.525 106.318 108.800 0.072 0.000 3.042 97 G HA2 0.306 4.265 3.960 -0.001 0.000 0.212 97 G HA3 0.306 4.265 3.960 -0.001 0.000 0.212 97 G C 0.069 175.058 174.900 0.150 0.000 1.166 97 G CA -0.270 44.879 45.100 0.081 0.000 0.767 97 G HN 0.283 nan 8.290 nan 0.000 0.546 98 F N 1.352 121.288 119.950 -0.025 0.000 2.410 98 F HA 0.510 5.036 4.527 -0.001 0.000 0.348 98 F C 0.738 176.532 175.800 -0.011 0.000 1.106 98 F CA -1.532 56.455 58.000 -0.022 0.000 1.163 98 F CB 1.381 40.361 39.000 -0.032 0.000 1.129 98 F HN -0.116 nan 8.300 nan 0.000 0.516 99 M N 6.710 126.081 119.600 -0.381 0.000 2.859 99 M HA 0.255 4.734 4.480 -0.001 0.000 0.297 99 M C -0.589 175.434 176.300 -0.462 0.000 1.268 99 M CA 0.158 55.270 55.300 -0.313 0.000 1.003 99 M CB -0.823 31.657 32.600 -0.200 0.000 1.308 99 M HN 0.334 nan 8.290 nan 0.000 0.502 100 R N 0.423 120.540 120.500 -0.639 0.000 2.686 100 R HA 0.579 4.919 4.340 -0.001 0.000 0.283 100 R C -0.578 175.652 176.300 -0.117 0.000 0.978 100 R CA -0.769 55.058 56.100 -0.455 0.000 0.897 100 R CB 1.956 31.892 30.300 -0.608 0.000 1.192 100 R HN 0.253 nan 8.270 nan 0.000 0.457 101 I N 3.500 124.042 120.570 -0.046 0.000 2.517 101 I HA 0.056 4.225 4.170 -0.001 0.000 0.285 101 I C 0.545 176.776 176.117 0.190 0.000 1.106 101 I CA -0.030 61.310 61.300 0.067 0.000 1.402 101 I CB 0.357 38.382 38.000 0.042 0.000 1.399 101 I HN 0.215 nan 8.210 nan 0.000 0.535 102 L N 6.564 127.897 121.223 0.183 0.000 2.410 102 L HA 0.302 4.641 4.340 -0.001 0.000 0.273 102 L C 1.063 178.061 176.870 0.214 0.000 1.152 102 L CA -0.128 54.803 54.840 0.151 0.000 0.855 102 L CB 0.411 42.406 42.059 -0.107 0.000 1.129 102 L HN 0.689 nan 8.230 nan 0.000 0.463 103 G N 2.731 111.694 108.800 0.272 0.000 2.543 103 G HA2 0.331 4.290 3.960 -0.001 0.000 0.290 103 G HA3 0.331 4.290 3.960 -0.001 0.000 0.290 103 G C -1.754 173.283 174.900 0.228 0.000 1.310 103 G CA -0.825 44.422 45.100 0.244 0.000 1.025 103 G HN 0.490 nan 8.290 nan 0.000 0.502 104 P HA -0.083 nan 4.420 nan 0.000 0.221 104 P C 1.361 178.733 177.300 0.120 0.000 1.150 104 P CA 0.982 64.156 63.100 0.124 0.000 0.800 104 P CB 0.281 32.028 31.700 0.079 0.000 0.787 105 Q N -0.930 118.946 119.800 0.126 0.000 2.046 105 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 105 Q C 2.205 178.271 176.000 0.111 0.000 0.975 105 Q CA 1.133 56.986 55.803 0.083 0.000 0.836 105 Q CB -1.069 27.707 28.738 0.064 0.000 0.896 105 Q HN 0.281 nan 8.270 nan 0.000 0.428 106 F N 1.438 121.432 119.950 0.073 0.000 2.102 106 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 106 F C 2.092 178.010 175.800 0.197 0.000 1.105 106 F CA 1.120 59.218 58.000 0.163 0.000 1.239 106 F CB -0.091 39.009 39.000 0.166 0.000 0.991 106 F HN -0.049 nan 8.300 nan 0.000 0.474 107 L N -0.945 120.520 121.223 0.403 0.000 2.201 107 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 107 L C 2.668 179.624 176.870 0.144 0.000 1.105 107 L CA 1.199 56.231 54.840 0.320 0.000 0.775 107 L CB -0.849 41.375 42.059 0.275 0.000 0.913 107 L HN 0.191 nan 8.230 nan 0.000 0.440 108 S N -0.443 115.288 115.700 0.052 0.000 2.383 108 S HA -0.236 4.234 4.470 -0.001 0.000 0.229 108 S C 2.415 176.941 174.600 -0.122 0.000 1.030 108 S CA 1.793 59.979 58.200 -0.023 0.000 1.002 108 S CB -0.044 63.134 63.200 -0.037 0.000 0.829 108 S HN 0.342 nan 8.310 nan 0.000 0.467 109 R N -1.023 119.302 120.500 -0.292 0.000 2.112 109 R HA 0.273 4.613 4.340 -0.001 0.000 0.216 109 R C 1.197 177.090 176.300 -0.678 0.000 1.080 109 R CA 1.235 56.953 56.100 -0.636 0.000 0.996 109 R CB -0.889 28.724 30.300 -1.145 0.000 0.902 109 R HN 0.666 nan 8.270 nan 0.000 0.449 110 F N -1.240 118.612 119.950 -0.163 0.000 2.706 110 F HA 0.423 4.950 4.527 -0.001 0.000 0.313 110 F C 0.145 175.973 175.800 0.046 0.000 1.096 110 F CA -1.581 56.335 58.000 -0.139 0.000 1.219 110 F CB -0.222 38.544 39.000 -0.391 0.000 1.051 110 F HN 0.117 nan 8.300 nan 0.000 0.568 111 Y N 1.442 121.824 120.300 0.137 0.000 2.717 111 Y HA 0.349 4.899 4.550 -0.001 0.000 0.330 111 Y C 1.293 177.252 175.900 0.099 0.000 1.217 111 Y CA 0.880 59.059 58.100 0.131 0.000 1.506 111 Y CB 0.467 38.982 38.460 0.093 0.000 1.268 111 Y HN 0.366 nan 8.280 nan 0.000 0.561 112 G N 4.955 113.310 108.800 -0.742 0.000 2.234 112 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.235 112 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.235 112 G C 1.066 175.853 174.900 -0.187 0.000 0.997 112 G CA 0.404 45.191 45.100 -0.523 0.000 0.623 112 G HN 0.643 nan 8.290 nan 0.000 0.514 113 R N 0.044 120.509 120.500 -0.057 0.000 2.509 113 R HA 0.262 4.602 4.340 -0.001 0.000 0.297 113 R C -0.214 176.111 176.300 0.042 0.000 0.951 113 R CA 0.532 56.645 56.100 0.021 0.000 1.103 113 R CB 0.928 31.287 30.300 0.098 0.000 1.283 113 R HN 0.289 nan 8.270 nan 0.000 0.534 114 T N 1.584 116.177 114.554 0.065 0.000 2.770 114 T HA 0.465 4.814 4.350 -0.001 0.000 0.283 114 T C -0.853 173.868 174.700 0.036 0.000 0.988 114 T CA -0.441 61.719 62.100 0.099 0.000 0.957 114 T CB 1.680 70.704 68.868 0.259 0.000 0.930 114 T HN -0.152 nan 8.240 nan 0.000 0.443 115 L N 3.999 125.219 121.223 -0.005 0.000 2.346 115 L HA 0.625 4.965 4.340 -0.001 0.000 0.276 115 L C 0.176 176.984 176.870 -0.103 0.000 1.006 115 L CA -0.540 54.263 54.840 -0.061 0.000 0.817 115 L CB 1.692 43.727 42.059 -0.041 0.000 1.272 115 L HN 0.484 nan 8.230 nan 0.000 0.421 116 N N -0.157 118.392 118.700 -0.252 0.000 2.469 116 N HA 0.726 5.466 4.740 -0.001 0.000 0.286 116 N C -1.081 174.276 175.510 -0.255 0.000 1.275 116 N CA -0.297 52.594 53.050 -0.264 0.000 0.790 116 N CB 2.194 40.471 38.487 -0.350 0.000 1.446 116 N HN 0.692 nan 8.380 nan 0.000 0.501 117 T N -1.992 112.532 114.554 -0.050 0.000 2.901 117 T HA 0.569 4.919 4.350 -0.001 0.000 0.293 117 T C -1.241 173.604 174.700 0.241 0.000 1.084 117 T CA -0.482 61.669 62.100 0.085 0.000 1.008 117 T CB 1.989 70.895 68.868 0.064 0.000 1.170 117 T HN 0.592 nan 8.240 nan 0.000 0.509 118 H N 0.949 120.111 119.070 0.152 0.000 2.954 118 H HA 0.501 5.056 4.556 -0.001 0.000 0.361 118 H C -2.741 172.660 175.328 0.121 0.000 1.122 118 H CA -1.727 54.410 56.048 0.149 0.000 1.217 118 H CB 2.685 32.555 29.762 0.180 0.000 1.776 118 H HN 0.428 nan 8.280 nan 0.000 0.533 119 P HA 0.320 nan 4.420 nan 0.000 0.220 119 P C -1.089 176.138 177.300 -0.122 0.000 1.793 119 P CA 0.211 63.218 63.100 -0.156 0.000 0.917 119 P CB -0.052 31.593 31.700 -0.091 0.000 1.755 120 A N 0.372 123.218 122.820 0.042 0.000 2.602 120 A HA 0.572 4.892 4.320 -0.001 0.000 0.290 120 A C -1.067 176.668 177.584 0.251 0.000 1.114 120 A CA -0.730 51.436 52.037 0.215 0.000 0.683 120 A CB 0.667 19.888 19.000 0.368 0.000 1.281 120 A HN 0.085 nan 8.150 nan 0.000 0.416 121 L N 1.847 123.192 121.223 0.204 0.000 2.375 121 L HA 0.243 4.583 4.340 -0.001 0.000 0.276 121 L C -0.388 176.539 176.870 0.095 0.000 1.162 121 L CA -0.126 54.795 54.840 0.135 0.000 0.991 121 L CB -0.366 41.753 42.059 0.100 0.000 1.315 121 L HN 0.537 nan 8.230 nan 0.000 0.431 122 L N 5.362 126.637 121.223 0.086 0.000 2.543 122 L HA 0.018 4.357 4.340 -0.001 0.000 0.285 122 L C -0.863 175.981 176.870 -0.044 0.000 1.236 122 L CA -0.848 53.978 54.840 -0.023 0.000 0.871 122 L CB 0.340 42.335 42.059 -0.106 0.000 1.121 122 L HN 0.420 nan 8.230 nan 0.000 0.501 123 P HA 0.070 nan 4.420 nan 0.000 0.257 123 P C 0.016 177.213 177.300 -0.172 0.000 1.281 123 P CA 0.037 63.060 63.100 -0.128 0.000 0.826 123 P CB 0.349 31.977 31.700 -0.120 0.000 1.237 124 A N 0.326 123.033 122.820 -0.187 0.000 2.407 124 A HA 0.333 4.652 4.320 -0.001 0.000 0.248 124 A C 0.018 177.480 177.584 -0.204 0.000 1.082 124 A CA -0.260 51.539 52.037 -0.398 0.000 0.785 124 A CB -0.921 17.806 19.000 -0.454 0.000 1.020 124 A HN 0.110 nan 8.150 nan 0.000 0.489 125 F N -0.656 119.285 119.950 -0.015 0.000 2.866 125 F HA -0.141 4.386 4.527 -0.001 0.000 0.254 125 F C -1.794 174.100 175.800 0.157 0.000 1.009 125 F CA 0.589 58.620 58.000 0.052 0.000 0.907 125 F CB -2.148 36.887 39.000 0.058 0.000 0.859 125 F HN 0.472 nan 8.300 nan 0.000 0.842 126 P HA 0.519 nan 4.420 nan 0.000 0.274 126 P C 0.827 178.224 177.300 0.161 0.000 1.256 126 P CA 1.008 64.112 63.100 0.006 0.000 0.795 126 P CB 1.515 33.154 31.700 -0.102 0.000 1.038 127 G N 0.083 108.979 108.800 0.160 0.000 2.631 127 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.504 127 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.504 127 G C 0.666 175.689 174.900 0.205 0.000 1.306 127 G CA 0.104 45.310 45.100 0.176 0.000 0.897 127 G HN 0.682 nan 8.290 nan 0.000 0.520 128 T N -3.422 111.177 114.554 0.074 0.000 3.113 128 T HA 0.155 4.504 4.350 -0.001 0.000 0.256 128 T C 1.191 175.702 174.700 -0.315 0.000 1.131 128 T CA 1.957 63.982 62.100 -0.125 0.000 1.074 128 T CB -0.092 68.635 68.868 -0.234 0.000 0.944 128 T HN 0.764 nan 8.240 nan 0.000 0.516 129 H N -0.033 119.046 119.070 0.015 0.000 2.467 129 H HA 0.523 5.079 4.556 -0.001 0.000 0.275 129 H C 1.918 177.229 175.328 -0.027 0.000 1.131 129 H CA -0.366 55.666 56.048 -0.026 0.000 0.989 129 H CB 0.121 29.880 29.762 -0.006 0.000 1.696 129 H HN 0.371 nan 8.280 nan 0.000 0.574 130 G N 0.165 108.995 108.800 0.051 0.000 2.442 130 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 130 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 130 G C 1.522 176.368 174.900 -0.090 0.000 1.141 130 G CA 1.157 46.301 45.100 0.073 0.000 0.763 130 G HN 0.298 nan 8.290 nan 0.000 0.554 131 V N 1.342 121.160 119.914 -0.161 0.000 2.323 131 V HA -0.025 4.094 4.120 -0.001 0.000 0.244 131 V C 3.294 179.290 176.094 -0.164 0.000 1.041 131 V CA 1.817 64.010 62.300 -0.177 0.000 1.025 131 V CB -0.904 30.794 31.823 -0.208 0.000 0.656 131 V HN 0.443 nan 8.190 nan 0.000 0.451 132 A N 0.155 122.912 122.820 -0.105 0.000 1.908 132 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 132 A C 1.951 179.477 177.584 -0.097 0.000 1.181 132 A CA 2.193 54.192 52.037 -0.065 0.000 0.627 132 A CB -0.647 18.359 19.000 0.010 0.000 0.818 132 A HN 0.548 nan 8.150 nan 0.000 0.445 133 D N -0.085 120.250 120.400 -0.108 0.000 2.144 133 D HA 0.009 4.648 4.640 -0.001 0.000 0.200 133 D C 2.235 178.237 176.300 -0.497 0.000 0.978 133 D CA 1.414 55.338 54.000 -0.126 0.000 0.833 133 D CB -0.443 40.406 40.800 0.081 0.000 0.961 133 D HN 0.424 nan 8.370 nan 0.000 0.470 134 A N 0.698 122.941 122.820 -0.961 0.000 1.902 134 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 134 A C 2.150 179.484 177.584 -0.417 0.000 1.181 134 A CA 0.946 52.223 52.037 -1.267 0.000 0.623 134 A CB -0.729 17.718 19.000 -0.921 0.000 0.818 134 A HN 0.228 nan 8.150 nan 0.000 0.443 135 L N -0.233 120.840 121.223 -0.249 0.000 2.017 135 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 135 L C 2.699 179.533 176.870 -0.060 0.000 1.073 135 L CA 2.205 56.979 54.840 -0.110 0.000 0.745 135 L CB -0.694 41.316 42.059 -0.080 0.000 0.894 135 L HN 0.341 nan 8.230 nan 0.000 0.432 136 A N -1.870 120.918 122.820 -0.053 0.000 1.969 136 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 136 A C 2.238 179.844 177.584 0.037 0.000 1.169 136 A CA 1.609 53.643 52.037 -0.005 0.000 0.635 136 A CB -1.075 17.930 19.000 0.009 0.000 0.810 136 A HN 0.605 nan 8.150 nan 0.000 0.445 137 Y N -0.010 120.270 120.300 -0.033 0.000 2.439 137 Y HA 0.213 4.763 4.550 -0.001 0.000 0.292 137 Y C 1.642 177.572 175.900 0.050 0.000 1.130 137 Y CA 0.949 59.088 58.100 0.065 0.000 1.254 137 Y CB -0.053 38.549 38.460 0.237 0.000 1.000 137 Y HN 0.492 nan 8.280 nan 0.000 0.554 138 G N 0.658 109.505 108.800 0.079 0.000 2.149 138 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.235 138 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.235 138 G C 0.092 175.060 174.900 0.113 0.000 1.018 138 G CA 0.145 45.268 45.100 0.038 0.000 0.728 138 G HN 0.712 nan 8.290 nan 0.000 0.508 139 V N -2.830 117.204 119.914 0.199 0.000 3.096 139 V HA 0.650 4.770 4.120 -0.001 0.000 0.306 139 V C 1.252 177.407 176.094 0.102 0.000 1.088 139 V CA 0.374 62.793 62.300 0.199 0.000 1.129 139 V CB 1.230 33.211 31.823 0.263 0.000 1.014 139 V HN 0.076 nan 8.190 nan 0.000 0.486 140 K N 1.513 121.970 120.400 0.094 0.000 2.367 140 K HA 0.399 4.718 4.320 -0.001 0.000 0.195 140 K C -0.203 176.432 176.600 0.059 0.000 1.060 140 K CA 0.382 56.706 56.287 0.061 0.000 1.022 140 K CB 0.951 33.482 32.500 0.052 0.000 0.894 140 K HN 0.579 nan 8.250 nan 0.000 0.540 141 V N 1.009 120.969 119.914 0.078 0.000 2.577 141 V HA 0.300 4.419 4.120 -0.001 0.000 0.303 141 V C 0.031 176.184 176.094 0.097 0.000 1.042 141 V CA -0.570 61.774 62.300 0.073 0.000 0.872 141 V CB 2.110 33.974 31.823 0.067 0.000 0.998 141 V HN 0.124 nan 8.190 nan 0.000 0.423 142 T N 2.629 117.232 114.554 0.082 0.000 2.602 142 T HA 0.969 5.319 4.350 -0.001 0.000 0.235 142 T C 0.018 174.771 174.700 0.088 0.000 0.882 142 T CA 0.202 62.364 62.100 0.104 0.000 1.123 142 T CB 1.766 70.675 68.868 0.069 0.000 1.662 142 T HN 1.320 nan 8.240 nan 0.000 0.536 143 G N -0.177 108.676 108.800 0.087 0.000 2.323 143 G HA2 0.573 4.533 3.960 -0.001 0.000 0.291 143 G HA3 0.573 4.533 3.960 -0.001 0.000 0.291 143 G C -1.636 173.315 174.900 0.084 0.000 1.278 143 G CA 0.029 45.175 45.100 0.078 0.000 0.860 143 G HN 1.059 nan 8.290 nan 0.000 0.504 144 A N -0.916 121.954 122.820 0.083 0.000 2.401 144 A HA 0.935 5.255 4.320 -0.001 0.000 0.310 144 A C -0.341 177.313 177.584 0.118 0.000 1.075 144 A CA -0.262 51.832 52.037 0.094 0.000 0.746 144 A CB 1.889 20.931 19.000 0.070 0.000 1.277 144 A HN 1.211 nan 8.150 nan 0.000 0.425 145 T N 0.979 115.631 114.554 0.163 0.000 2.861 145 T HA 0.557 4.907 4.350 -0.001 0.000 0.287 145 T C -0.793 174.026 174.700 0.198 0.000 1.003 145 T CA -0.355 61.855 62.100 0.183 0.000 0.977 145 T CB 1.483 70.486 68.868 0.225 0.000 0.996 145 T HN 0.503 nan 8.240 nan 0.000 0.448 146 V N 4.383 124.387 119.914 0.150 0.000 2.435 146 V HA 0.631 4.750 4.120 -0.001 0.000 0.290 146 V C -0.393 175.787 176.094 0.144 0.000 1.030 146 V CA -0.697 61.663 62.300 0.099 0.000 0.881 146 V CB 0.952 32.808 31.823 0.055 0.000 0.983 146 V HN 1.106 nan 8.190 nan 0.000 0.445 147 H N 2.574 121.683 119.070 0.064 0.000 2.985 147 H HA 0.716 5.272 4.556 -0.001 0.000 0.360 147 H C -1.206 174.158 175.328 0.060 0.000 1.221 147 H CA -1.177 54.906 56.048 0.057 0.000 1.121 147 H CB 1.091 30.887 29.762 0.057 0.000 1.854 147 H HN 0.439 nan 8.280 nan 0.000 0.551 148 L N 2.032 123.347 121.223 0.153 0.000 2.416 148 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 148 L C -0.083 176.931 176.870 0.240 0.000 1.161 148 L CA -0.980 53.921 54.840 0.102 0.000 0.845 148 L CB 0.931 43.020 42.059 0.051 0.000 1.119 148 L HN 0.450 nan 8.230 nan 0.000 0.464 149 V N 2.833 122.850 119.914 0.172 0.000 2.572 149 V HA 0.073 4.193 4.120 -0.001 0.000 0.291 149 V C 0.094 176.418 176.094 0.383 0.000 1.039 149 V CA -0.053 62.398 62.300 0.253 0.000 1.055 149 V CB 1.088 33.028 31.823 0.195 0.000 0.969 149 V HN 0.936 nan 8.190 nan 0.000 0.482 150 D N 4.164 124.752 120.400 0.312 0.000 2.898 150 D HA 0.518 5.157 4.640 -0.001 0.000 0.266 150 D C 0.728 177.108 176.300 0.133 0.000 1.173 150 D CA -0.005 54.130 54.000 0.224 0.000 1.078 150 D CB 1.161 42.051 40.800 0.151 0.000 1.326 150 D HN 0.399 nan 8.370 nan 0.000 0.622 151 A N -0.743 122.109 122.820 0.053 0.000 2.167 151 A HA 0.427 4.747 4.320 -0.001 0.000 0.214 151 A C 1.225 178.839 177.584 0.050 0.000 1.151 151 A CA 1.037 53.105 52.037 0.052 0.000 0.735 151 A CB -1.056 17.954 19.000 0.016 0.000 0.802 151 A HN 0.547 nan 8.150 nan 0.000 0.467 152 G N -0.957 107.872 108.800 0.048 0.000 2.557 152 G HA2 0.468 4.428 3.960 -0.001 0.000 0.302 152 G HA3 0.468 4.428 3.960 -0.001 0.000 0.302 152 G C -0.093 174.838 174.900 0.050 0.000 1.311 152 G CA 0.318 45.438 45.100 0.034 0.000 1.030 152 G HN 0.473 nan 8.290 nan 0.000 0.509 153 T N -2.228 112.340 114.554 0.024 0.000 2.823 153 T HA 0.456 4.806 4.350 -0.001 0.000 0.279 153 T C -0.388 174.286 174.700 -0.044 0.000 0.998 153 T CA -0.250 61.867 62.100 0.027 0.000 0.994 153 T CB 1.690 70.573 68.868 0.025 0.000 0.960 153 T HN 0.523 nan 8.240 nan 0.000 0.448 154 D N 1.045 121.399 120.400 -0.077 0.000 2.911 154 D HA -0.169 4.471 4.640 -0.001 0.000 0.227 154 D C 1.096 177.177 176.300 -0.364 0.000 1.164 154 D CA 1.820 55.626 54.000 -0.324 0.000 0.782 154 D CB -1.597 38.987 40.800 -0.360 0.000 1.094 154 D HN 0.928 nan 8.370 nan 0.000 0.425 155 T N -4.322 110.088 114.554 -0.239 0.000 2.958 155 T HA 0.362 4.712 4.350 -0.001 0.000 0.256 155 T C 1.186 175.842 174.700 -0.073 0.000 0.983 155 T CA 0.293 62.309 62.100 -0.141 0.000 0.924 155 T CB 0.726 69.559 68.868 -0.059 0.000 1.136 155 T HN 0.275 nan 8.240 nan 0.000 0.506 156 G N 2.692 111.492 108.800 -0.000 0.000 2.634 156 G HA2 0.500 4.460 3.960 -0.001 0.000 0.255 156 G HA3 0.500 4.460 3.960 -0.001 0.000 0.255 156 G C -2.718 172.267 174.900 0.140 0.000 1.205 156 G CA -1.275 43.928 45.100 0.171 0.000 0.884 156 G HN 0.139 nan 8.290 nan 0.000 0.549 157 P HA 0.043 nan 4.420 nan 0.000 0.264 157 P C -0.048 177.330 177.300 0.130 0.000 1.183 157 P CA 0.308 63.479 63.100 0.119 0.000 0.763 157 P CB 0.480 32.248 31.700 0.113 0.000 0.807 158 I N 3.898 124.524 120.570 0.094 0.000 2.416 158 I HA 0.026 4.195 4.170 -0.001 0.000 0.288 158 I C 1.566 177.733 176.117 0.084 0.000 1.051 158 I CA 0.095 61.459 61.300 0.107 0.000 1.375 158 I CB 0.501 38.542 38.000 0.068 0.000 1.407 158 I HN 0.353 nan 8.210 nan 0.000 0.516 159 L N 6.213 127.490 121.223 0.091 0.000 2.316 159 L HA 0.390 4.729 4.340 -0.001 0.000 0.207 159 L C 0.761 177.664 176.870 0.055 0.000 1.070 159 L CA 0.278 55.154 54.840 0.060 0.000 0.820 159 L CB -0.033 42.055 42.059 0.048 0.000 0.992 159 L HN 0.727 nan 8.230 nan 0.000 0.466 160 A N -0.463 122.397 122.820 0.067 0.000 2.589 160 A HA 0.710 5.030 4.320 -0.001 0.000 0.296 160 A C -1.434 176.192 177.584 0.070 0.000 1.062 160 A CA -0.443 51.629 52.037 0.059 0.000 0.686 160 A CB 1.622 20.654 19.000 0.054 0.000 1.282 160 A HN 0.086 nan 8.150 nan 0.000 0.404 161 Q N -0.256 119.581 119.800 0.061 0.000 2.416 161 Q HA 0.656 4.996 4.340 -0.001 0.000 0.281 161 Q C -1.490 174.543 176.000 0.055 0.000 1.067 161 Q CA -0.759 55.084 55.803 0.066 0.000 0.809 161 Q CB 2.758 31.534 28.738 0.064 0.000 1.418 161 Q HN 0.683 nan 8.270 nan 0.000 0.411 162 Q N 1.695 121.529 119.800 0.057 0.000 2.289 162 Q HA 0.453 4.793 4.340 -0.001 0.000 0.270 162 Q C -2.745 173.285 176.000 0.050 0.000 1.038 162 Q CA -1.805 54.026 55.803 0.048 0.000 0.812 162 Q CB 2.211 30.974 28.738 0.042 0.000 1.300 162 Q HN 0.252 nan 8.270 nan 0.000 0.427 163 P HA 0.317 nan 4.420 nan 0.000 0.276 163 P C -1.001 176.325 177.300 0.042 0.000 1.244 163 P CA -0.375 62.754 63.100 0.048 0.000 0.801 163 P CB 1.240 32.966 31.700 0.044 0.000 1.006 164 V N 2.630 122.571 119.914 0.044 0.000 2.733 164 V HA 0.344 4.464 4.120 -0.001 0.000 0.306 164 V C -2.320 173.795 176.094 0.035 0.000 1.084 164 V CA -1.911 60.410 62.300 0.035 0.000 0.905 164 V CB 2.261 34.105 31.823 0.035 0.000 1.010 164 V HN 0.572 nan 8.190 nan 0.000 0.424 165 P HA 0.305 nan 4.420 nan 0.000 0.277 165 P C -0.846 176.467 177.300 0.022 0.000 1.240 165 P CA -0.194 62.923 63.100 0.027 0.000 0.798 165 P CB 1.565 33.278 31.700 0.022 0.000 0.979 166 V N 3.847 123.775 119.914 0.023 0.000 2.370 166 V HA 0.263 4.383 4.120 -0.001 0.000 0.279 166 V C 0.641 176.743 176.094 0.013 0.000 1.029 166 V CA -0.479 61.830 62.300 0.014 0.000 0.870 166 V CB 0.703 32.533 31.823 0.012 0.000 0.984 166 V HN 0.366 nan 8.190 nan 0.000 0.451 167 L N 2.466 123.694 121.223 0.008 0.000 2.344 167 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 167 L C 0.854 177.727 176.870 0.004 0.000 1.035 167 L CA -0.575 54.270 54.840 0.007 0.000 0.807 167 L CB 1.056 43.119 42.059 0.006 0.000 1.237 167 L HN 0.796 nan 8.230 nan 0.000 0.442 168 D N 0.807 121.209 120.400 0.004 0.000 2.493 168 D HA 0.373 5.013 4.640 -0.001 0.000 0.240 168 D C 1.174 177.474 176.300 0.000 0.000 1.142 168 D CA 0.581 54.582 54.000 0.002 0.000 0.872 168 D CB 0.625 41.426 40.800 0.002 0.000 1.173 168 D HN 0.981 nan 8.370 nan 0.000 0.467 169 G N 1.773 110.572 108.800 -0.002 0.000 2.195 169 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.246 169 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.246 169 G C 0.258 175.157 174.900 -0.002 0.000 0.984 169 G CA 0.228 45.327 45.100 -0.002 0.000 0.633 169 G HN 0.808 nan 8.290 nan 0.000 0.525 170 D N 2.280 122.679 120.400 -0.002 0.000 2.488 170 D HA 0.419 5.059 4.640 -0.001 0.000 0.238 170 D C 0.770 177.068 176.300 -0.004 0.000 1.138 170 D CA 0.902 54.901 54.000 -0.002 0.000 0.873 170 D CB 0.881 41.680 40.800 -0.002 0.000 1.183 170 D HN 0.594 nan 8.370 nan 0.000 0.458 171 D N -0.008 120.392 120.400 -0.001 0.000 2.494 171 D HA 0.073 4.713 4.640 -0.001 0.000 0.259 171 D C 0.951 177.252 176.300 0.002 0.000 1.109 171 D CA -0.591 53.408 54.000 -0.001 0.000 1.040 171 D CB 0.629 41.430 40.800 0.001 0.000 1.175 171 D HN 0.151 nan 8.370 nan 0.000 0.584 172 E N -0.048 120.152 120.200 -0.000 0.000 2.097 172 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 172 E C 1.423 178.047 176.600 0.039 0.000 1.000 172 E CA 1.371 57.772 56.400 0.001 0.000 0.804 172 E CB 0.046 29.740 29.700 -0.010 0.000 0.740 172 E HN 0.640 nan 8.360 nan 0.000 0.454 173 E N -0.887 119.338 120.200 0.041 0.000 2.106 173 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 173 E C 1.976 178.606 176.600 0.049 0.000 0.984 173 E CA 1.415 57.852 56.400 0.062 0.000 0.806 173 E CB 0.119 29.841 29.700 0.036 0.000 0.750 173 E HN 0.212 nan 8.360 nan 0.000 0.458 174 T N 1.317 115.887 114.554 0.027 0.000 2.777 174 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 174 T C 1.752 176.465 174.700 0.021 0.000 1.040 174 T CA 0.814 62.923 62.100 0.015 0.000 1.141 174 T CB -0.184 68.689 68.868 0.007 0.000 0.868 174 T HN 0.066 nan 8.240 nan 0.000 0.444 175 L N 0.688 121.929 121.223 0.030 0.000 2.027 175 L HA -0.050 4.290 4.340 -0.001 0.000 0.206 175 L C 2.268 179.184 176.870 0.075 0.000 1.074 175 L CA 1.881 56.741 54.840 0.033 0.000 0.745 175 L CB -0.837 41.230 42.059 0.012 0.000 0.898 175 L HN 0.424 nan 8.230 nan 0.000 0.433 176 H N -1.122 117.928 119.070 -0.034 0.000 2.387 176 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 176 H C 2.087 177.397 175.328 -0.029 0.000 1.090 176 H CA 1.320 57.346 56.048 -0.037 0.000 1.332 176 H CB 0.296 30.034 29.762 -0.040 0.000 1.386 176 H HN 0.448 nan 8.280 nan 0.000 0.516 177 E N 1.385 121.548 120.200 -0.061 0.000 2.058 177 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 177 E C 2.418 178.971 176.600 -0.079 0.000 0.997 177 E CA 1.008 57.338 56.400 -0.116 0.000 0.801 177 E CB -0.254 29.409 29.700 -0.062 0.000 0.746 177 E HN 0.448 nan 8.360 nan 0.000 0.450 178 R N 0.057 120.539 120.500 -0.030 0.000 2.081 178 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 178 R C 2.674 178.968 176.300 -0.012 0.000 1.131 178 R CA 1.366 57.456 56.100 -0.015 0.000 0.960 178 R CB -0.213 30.088 30.300 0.001 0.000 0.856 178 R HN 0.211 nan 8.270 nan 0.000 0.436 179 I N 0.398 120.971 120.570 0.004 0.000 2.202 179 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 179 I C 2.476 178.586 176.117 -0.011 0.000 1.091 179 I CA 1.209 62.522 61.300 0.022 0.000 1.368 179 I CB -0.176 37.869 38.000 0.075 0.000 1.058 179 I HN -0.007 nan 8.210 nan 0.000 0.410 180 K N 0.207 120.556 120.400 -0.084 0.000 2.097 180 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 180 K C 2.010 178.565 176.600 -0.074 0.000 1.049 180 K CA 1.135 57.346 56.287 -0.125 0.000 0.933 180 K CB -0.825 31.499 32.500 -0.293 0.000 0.717 180 K HN 0.272 nan 8.250 nan 0.000 0.442 181 V N 0.798 120.673 119.914 -0.065 0.000 2.343 181 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 181 V C 2.439 178.521 176.094 -0.020 0.000 1.051 181 V CA 2.443 64.718 62.300 -0.042 0.000 1.036 181 V CB -0.852 30.949 31.823 -0.036 0.000 0.654 181 V HN 0.510 nan 8.190 nan 0.000 0.451 182 T N -0.876 113.672 114.554 -0.009 0.000 2.821 182 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 182 T C 1.886 176.594 174.700 0.015 0.000 1.046 182 T CA 1.632 63.736 62.100 0.008 0.000 1.139 182 T CB -0.139 68.739 68.868 0.017 0.000 0.871 182 T HN 0.622 nan 8.240 nan 0.000 0.454 183 E N 0.960 121.167 120.200 0.012 0.000 2.058 183 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 183 E C 2.421 179.030 176.600 0.016 0.000 0.997 183 E CA 1.028 57.442 56.400 0.023 0.000 0.801 183 E CB 0.043 29.757 29.700 0.023 0.000 0.746 183 E HN 0.378 nan 8.360 nan 0.000 0.450 184 R N -0.064 120.435 120.500 -0.002 0.000 2.081 184 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 184 R C 2.592 178.893 176.300 0.002 0.000 1.131 184 R CA 1.428 57.524 56.100 -0.007 0.000 0.960 184 R CB -0.236 30.049 30.300 -0.025 0.000 0.856 184 R HN 0.129 nan 8.270 nan 0.000 0.436 185 R N 0.421 120.923 120.500 0.004 0.000 2.081 185 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 185 R C 2.301 178.620 176.300 0.033 0.000 1.131 185 R CA 1.107 57.216 56.100 0.014 0.000 0.960 185 R CB -0.461 29.846 30.300 0.012 0.000 0.856 185 R HN 0.101 nan 8.270 nan 0.000 0.436 186 L N 1.011 122.255 121.223 0.034 0.000 2.046 186 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 186 L C 2.046 178.946 176.870 0.049 0.000 1.077 186 L CA 1.519 56.385 54.840 0.044 0.000 0.747 186 L CB -0.503 41.584 42.059 0.046 0.000 0.896 186 L HN 0.202 nan 8.230 nan 0.000 0.432 187 L N -1.175 120.073 121.223 0.042 0.000 2.046 187 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 187 L C 2.476 179.384 176.870 0.064 0.000 1.077 187 L CA 1.846 56.711 54.840 0.042 0.000 0.747 187 L CB -0.710 41.365 42.059 0.026 0.000 0.896 187 L HN 0.174 nan 8.230 nan 0.000 0.432 188 V N 0.735 120.689 119.914 0.067 0.000 2.343 188 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 188 V C 2.993 179.203 176.094 0.193 0.000 1.051 188 V CA 1.586 63.959 62.300 0.121 0.000 1.036 188 V CB -1.100 30.747 31.823 0.041 0.000 0.654 188 V HN 0.589 nan 8.190 nan 0.000 0.451 189 A N -0.226 122.669 122.820 0.124 0.000 1.930 189 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 189 A C 2.392 180.022 177.584 0.076 0.000 1.175 189 A CA 1.832 53.934 52.037 0.107 0.000 0.627 189 A CB -0.631 18.415 19.000 0.077 0.000 0.815 189 A HN 0.554 nan 8.150 nan 0.000 0.443 190 A N -0.600 122.260 122.820 0.067 0.000 1.930 190 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 190 A C 2.196 179.801 177.584 0.035 0.000 1.175 190 A CA 1.560 53.627 52.037 0.048 0.000 0.627 190 A CB -0.811 18.215 19.000 0.043 0.000 0.815 190 A HN 0.330 nan 8.150 nan 0.000 0.443 191 V N -0.066 119.880 119.914 0.053 0.000 2.295 191 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 191 V C 3.067 179.130 176.094 -0.053 0.000 1.049 191 V CA 2.030 64.352 62.300 0.036 0.000 1.024 191 V CB -1.154 30.738 31.823 0.114 0.000 0.648 191 V HN 0.612 nan 8.190 nan 0.000 0.447 192 A N -0.211 122.550 122.820 -0.099 0.000 1.902 192 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 192 A C 2.410 179.889 177.584 -0.174 0.000 1.181 192 A CA 2.078 53.934 52.037 -0.302 0.000 0.623 192 A CB -0.767 18.023 19.000 -0.350 0.000 0.818 192 A HN 0.574 nan 8.150 nan 0.000 0.443 193 A N -0.347 122.446 122.820 -0.045 0.000 1.898 193 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 193 A C 2.175 179.779 177.584 0.033 0.000 1.181 193 A CA 1.439 53.510 52.037 0.056 0.000 0.620 193 A CB -0.585 18.488 19.000 0.122 0.000 0.819 193 A HN 0.462 nan 8.150 nan 0.000 0.442 194 L N -0.778 120.445 121.223 0.001 0.000 2.046 194 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 194 L C 3.119 179.962 176.870 -0.044 0.000 1.077 194 L CA 1.096 55.934 54.840 -0.005 0.000 0.747 194 L CB -0.516 41.539 42.059 -0.008 0.000 0.896 194 L HN 0.445 nan 8.230 nan 0.000 0.432 195 A N -0.616 122.150 122.820 -0.091 0.000 1.877 195 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 195 A C 2.352 179.842 177.584 -0.156 0.000 1.186 195 A CA 2.408 54.374 52.037 -0.118 0.000 0.620 195 A CB -0.878 18.026 19.000 -0.160 0.000 0.822 195 A HN 0.388 nan 8.150 nan 0.000 0.443 196 T N -1.339 113.063 114.554 -0.253 0.000 2.896 196 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 196 T C 1.597 176.063 174.700 -0.391 0.000 1.050 196 T CA 1.453 63.310 62.100 -0.404 0.000 1.140 196 T CB -0.237 68.241 68.868 -0.651 0.000 0.877 196 T HN 0.638 nan 8.240 nan 0.000 0.457 197 H N -0.439 118.606 119.070 -0.041 0.000 2.885 197 H HA 0.406 4.961 4.556 -0.001 0.000 0.260 197 H C 1.553 176.866 175.328 -0.025 0.000 0.985 197 H CA 0.514 56.545 56.048 -0.029 0.000 1.210 197 H CB 0.176 29.923 29.762 -0.025 0.000 1.466 197 H HN 0.473 nan 8.280 nan 0.000 0.493 198 G N 1.130 109.971 108.800 0.068 0.000 2.804 198 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.230 198 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.230 198 G C -0.730 174.195 174.900 0.043 0.000 1.386 198 G CA -0.001 45.121 45.100 0.036 0.000 0.875 198 G HN 0.428 nan 8.290 nan 0.000 0.557 199 V N -0.710 119.214 119.914 0.017 0.000 3.120 199 V HA 0.829 4.949 4.120 -0.001 0.000 0.303 199 V C -0.209 175.886 176.094 0.001 0.000 1.238 199 V CA 0.326 62.631 62.300 0.009 0.000 1.008 199 V CB 2.428 34.251 31.823 0.000 0.000 1.064 199 V HN 1.602 nan 8.190 nan 0.000 0.434 200 T N 4.277 118.833 114.554 0.004 0.000 2.824 200 T HA 0.653 5.002 4.350 -0.001 0.000 0.282 200 T C -0.965 173.742 174.700 0.010 0.000 0.993 200 T CA -0.384 61.719 62.100 0.006 0.000 0.967 200 T CB 1.606 70.479 68.868 0.008 0.000 0.960 200 T HN 0.559 nan 8.240 nan 0.000 0.441 201 V N 3.662 123.587 119.914 0.017 0.000 2.384 201 V HA 0.549 4.669 4.120 -0.001 0.000 0.287 201 V C -0.421 175.698 176.094 0.042 0.000 1.020 201 V CA -0.688 61.632 62.300 0.034 0.000 0.850 201 V CB 1.634 33.487 31.823 0.049 0.000 0.987 201 V HN 0.716 nan 8.190 nan 0.000 0.436 202 V N 4.763 124.699 119.914 0.037 0.000 2.483 202 V HA 0.837 4.957 4.120 -0.001 0.000 0.297 202 V C 0.896 177.010 176.094 0.034 0.000 1.027 202 V CA 0.603 62.923 62.300 0.033 0.000 0.855 202 V CB 0.719 32.555 31.823 0.022 0.000 0.995 202 V HN 1.201 nan 8.190 nan 0.000 0.424 203 G N 6.003 114.825 108.800 0.036 0.000 2.574 203 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.301 203 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.301 203 G C 0.593 175.521 174.900 0.047 0.000 1.166 203 G CA 0.814 45.934 45.100 0.033 0.000 0.971 203 G HN 1.088 nan 8.290 nan 0.000 0.542 204 R N -0.336 120.188 120.500 0.040 0.000 2.543 204 R HA 0.480 4.820 4.340 -0.001 0.000 0.323 204 R C -0.049 176.279 176.300 0.046 0.000 1.002 204 R CA 0.510 56.641 56.100 0.051 0.000 1.106 204 R CB 0.208 30.532 30.300 0.039 0.000 1.280 204 R HN 0.357 nan 8.270 nan 0.000 0.549 205 T N 1.531 116.108 114.554 0.037 0.000 2.733 205 T HA 0.537 4.887 4.350 -0.001 0.000 0.294 205 T C -0.332 174.387 174.700 0.031 0.000 0.956 205 T CA -0.425 61.693 62.100 0.030 0.000 0.987 205 T CB 1.434 70.314 68.868 0.020 0.000 0.920 205 T HN 0.359 nan 8.240 nan 0.000 0.470 206 A N 3.537 126.375 122.820 0.031 0.000 2.274 206 A HA 0.654 4.974 4.320 -0.001 0.000 0.309 206 A C 0.317 177.912 177.584 0.017 0.000 1.226 206 A CA -0.615 51.437 52.037 0.025 0.000 0.853 206 A CB 0.428 19.445 19.000 0.028 0.000 1.146 206 A HN 0.680 nan 8.150 nan 0.000 0.518 207 T N 4.704 119.264 114.554 0.010 0.000 2.815 207 T HA 0.363 4.712 4.350 -0.001 0.000 0.289 207 T C 0.151 174.851 174.700 -0.000 0.000 1.000 207 T CA -0.498 61.604 62.100 0.003 0.000 0.958 207 T CB 0.607 69.475 68.868 -0.001 0.000 0.944 207 T HN 0.618 nan 8.240 nan 0.000 0.442 208 M N 2.474 122.071 119.600 -0.005 0.000 2.252 208 M HA 0.225 4.705 4.480 -0.001 0.000 0.333 208 M C 1.323 177.607 176.300 -0.027 0.000 1.111 208 M CA -0.163 55.136 55.300 -0.003 0.000 1.140 208 M CB -0.035 32.562 32.600 -0.006 0.000 1.538 208 M HN 0.789 nan 8.290 nan 0.000 0.448 209 G N 3.146 111.950 108.800 0.007 0.000 2.690 209 G HA2 0.214 4.174 3.960 -0.001 0.000 0.239 209 G HA3 0.214 4.174 3.960 -0.001 0.000 0.239 209 G C -0.108 174.686 174.900 -0.177 0.000 1.233 209 G CA -0.522 44.571 45.100 -0.012 0.000 0.847 209 G HN 0.691 nan 8.290 nan 0.000 0.588 210 R N -0.187 120.223 120.500 -0.150 0.000 2.668 210 R HA 0.315 4.654 4.340 -0.001 0.000 0.279 210 R C 0.269 176.472 176.300 -0.162 0.000 0.976 210 R CA -0.867 55.094 56.100 -0.231 0.000 0.978 210 R CB 1.740 31.972 30.300 -0.114 0.000 1.133 210 R HN 0.731 nan 8.270 nan 0.000 0.484 211 K N 0.318 120.610 120.400 -0.181 0.000 2.414 211 K HA 0.033 4.353 4.320 -0.001 0.000 0.272 211 K C 0.775 177.388 176.600 0.021 0.000 0.993 211 K CA -0.265 56.036 56.287 0.024 0.000 0.964 211 K CB 0.641 33.165 32.500 0.040 0.000 0.925 211 K HN 0.460 nan 8.250 nan 0.000 0.487 212 V N -1.765 118.177 119.914 0.047 0.000 3.650 212 V HA 0.050 4.169 4.120 -0.001 0.000 0.271 212 V C 0.334 176.439 176.094 0.017 0.000 1.281 212 V CA 0.693 63.008 62.300 0.026 0.000 1.120 212 V CB -0.727 31.113 31.823 0.028 0.000 0.856 212 V HN 0.962 nan 8.190 nan 0.000 0.443 213 T N -4.282 110.284 114.554 0.020 0.000 2.864 213 T HA 0.564 4.913 4.350 -0.001 0.000 0.299 213 T C 0.714 175.422 174.700 0.013 0.000 1.166 213 T CA -0.463 61.646 62.100 0.014 0.000 1.007 213 T CB 2.080 70.956 68.868 0.013 0.000 1.219 213 T HN -0.142 nan 8.240 nan 0.000 0.506 214 I N 1.003 121.578 120.570 0.008 0.000 2.118 214 I HA 0.093 4.263 4.170 -0.001 0.000 0.241 214 I C 1.505 177.629 176.117 0.012 0.000 1.070 214 I CA 2.108 63.413 61.300 0.008 0.000 1.327 214 I CB -1.345 36.658 38.000 0.005 0.000 1.034 214 I HN 0.982 nan 8.210 nan 0.000 0.405 215 G N 0.000 108.807 108.800 0.012 0.000 5.446 215 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 215 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 215 G CA 0.000 45.106 45.100 0.009 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925