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 3aoh_1_K DATA FIRST_RESID 8 DATA SEQUENCE APVFTVRTQG REYGEFVLEP LERGFGVTLG NPLRRILLSS IPGTAVTSVY DATA SEQUENCE IEDVLHEFST IPGVKEDVVE IILNLKELVV RFLNPSLQTV TLLLKAEGPK DATA SEQUENCE EVKARDFLPV ADVEIMNPDL HIATLEEGGR LNMEVRVDRG VGYVPAEKHG DATA SEQUENCE IKDRINAIPV DAVFSPVRRV AFQVEDTRLG QRTDLDKLTL RIWTDGSVTP DATA SEQUENCE LEALNQAVEI LREHLTYFSN PQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.613 177.584 0.048 0.000 1.274 8 A CA 0.000 52.058 52.037 0.035 0.000 0.836 8 A CB 0.000 19.018 19.000 0.030 0.000 0.831 9 P HA 0.109 nan 4.420 nan 0.000 0.249 9 P C 0.098 177.465 177.300 0.111 0.000 1.140 9 P CA 0.296 63.446 63.100 0.083 0.000 0.803 9 P CB 0.139 31.893 31.700 0.090 0.000 0.745 10 V N 5.277 125.247 119.914 0.094 0.000 2.266 10 V HA -0.040 4.080 4.120 0.000 0.000 0.240 10 V C 0.584 176.753 176.094 0.126 0.000 1.225 10 V CA -0.277 62.077 62.300 0.091 0.000 1.237 10 V CB -1.497 30.351 31.823 0.043 0.000 1.343 10 V HN 0.404 nan 8.190 nan 0.000 0.496 11 F N 6.050 126.022 119.950 0.035 0.000 2.552 11 F HA 0.333 4.860 4.527 -0.000 0.000 0.342 11 F C 1.112 176.946 175.800 0.057 0.000 1.257 11 F CA -0.379 57.655 58.000 0.057 0.000 1.058 11 F CB -0.140 38.896 39.000 0.059 0.000 1.288 11 F HN 0.578 nan 8.300 nan 0.000 0.627 12 T N 2.594 116.925 114.554 -0.373 0.000 2.862 12 T HA 0.794 5.144 4.350 0.000 0.000 0.276 12 T C -0.542 173.770 174.700 -0.645 0.000 0.974 12 T CA -0.726 61.120 62.100 -0.423 0.000 0.966 12 T CB 1.794 70.528 68.868 -0.222 0.000 1.072 12 T HN 0.348 nan 8.240 nan 0.000 0.538 13 V N 0.706 120.324 119.914 -0.493 0.000 2.891 13 V HA 0.565 4.685 4.120 0.000 0.000 0.304 13 V C -0.745 175.089 176.094 -0.433 0.000 1.171 13 V CA -1.062 60.900 62.300 -0.562 0.000 0.943 13 V CB 2.298 33.838 31.823 -0.473 0.000 1.037 13 V HN 0.946 nan 8.190 nan 0.000 0.427 14 R N 1.444 121.631 120.500 -0.521 0.000 2.576 14 R HA 0.512 4.852 4.340 0.000 0.000 0.283 14 R C -0.746 175.277 176.300 -0.463 0.000 1.493 14 R CA -0.334 55.523 56.100 -0.404 0.000 1.170 14 R CB 1.895 31.974 30.300 -0.368 0.000 1.189 14 R HN 0.692 nan 8.270 nan 0.000 0.542 15 T N 1.466 115.814 114.554 -0.344 0.000 2.767 15 T HA 0.179 4.529 4.350 0.000 0.000 0.284 15 T C -0.754 173.837 174.700 -0.183 0.000 0.973 15 T CA -0.398 61.533 62.100 -0.281 0.000 0.996 15 T CB 1.067 69.828 68.868 -0.179 0.000 0.927 15 T HN 0.221 nan 8.240 nan 0.000 0.456 16 Q N 3.403 123.108 119.800 -0.159 0.000 2.363 16 Q HA 0.550 4.890 4.340 0.000 0.000 0.265 16 Q C 0.395 176.389 176.000 -0.010 0.000 1.032 16 Q CA 0.472 56.231 55.803 -0.074 0.000 0.746 16 Q CB 0.696 29.397 28.738 -0.062 0.000 1.237 16 Q HN 1.192 nan 8.270 nan 0.000 0.475 17 G N 3.891 112.690 108.800 -0.002 0.000 2.553 17 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 17 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 17 G C 0.180 175.096 174.900 0.026 0.000 1.277 17 G CA 0.000 45.113 45.100 0.022 0.000 0.910 17 G HN 0.608 nan 8.290 nan 0.000 0.576 18 R N 0.121 120.647 120.500 0.042 0.000 2.437 18 R HA 0.227 4.567 4.340 0.000 0.000 0.257 18 R C 1.830 178.166 176.300 0.061 0.000 0.927 18 R CA 0.704 56.832 56.100 0.048 0.000 1.078 18 R CB 0.492 30.820 30.300 0.046 0.000 1.161 18 R HN 0.508 nan 8.270 nan 0.000 0.529 19 E N 0.248 120.489 120.200 0.068 0.000 2.034 19 E HA 0.028 4.378 4.350 0.000 0.000 0.192 19 E C 0.116 176.735 176.600 0.032 0.000 0.963 19 E CA 0.652 57.100 56.400 0.081 0.000 0.831 19 E CB -0.134 29.633 29.700 0.113 0.000 0.801 19 E HN 0.141 nan 8.360 nan 0.000 0.463 20 Y N -0.022 120.168 120.300 -0.183 0.000 2.397 20 Y HA 0.394 4.944 4.550 0.000 0.000 0.335 20 Y C 0.114 175.823 175.900 -0.317 0.000 1.213 20 Y CA -0.112 57.732 58.100 -0.427 0.000 1.391 20 Y CB 0.790 39.043 38.460 -0.345 0.000 1.293 20 Y HN 0.116 nan 8.280 nan 0.000 0.557 21 G N 5.643 114.387 108.800 -0.093 0.000 2.532 21 G HA2 0.123 4.083 3.960 0.000 0.000 0.300 21 G HA3 0.123 4.083 3.960 0.000 0.000 0.300 21 G C -1.701 172.937 174.900 -0.436 0.000 1.911 21 G CA -0.659 44.268 45.100 -0.288 0.000 0.948 21 G HN 0.618 nan 8.290 nan 0.000 0.453 22 E N 0.879 120.626 120.200 -0.755 0.000 2.301 22 E HA 0.502 4.852 4.350 0.000 0.000 0.275 22 E C -1.006 175.090 176.600 -0.841 0.000 1.030 22 E CA -0.232 55.839 56.400 -0.550 0.000 0.852 22 E CB 1.638 31.043 29.700 -0.492 0.000 1.060 22 E HN 0.322 nan 8.360 nan 0.000 0.401 23 F N 1.516 121.422 119.950 -0.073 0.000 2.553 23 F HA 0.235 4.762 4.527 -0.000 0.000 0.335 23 F C -0.176 175.617 175.800 -0.012 0.000 1.148 23 F CA -0.846 57.119 58.000 -0.058 0.000 0.963 23 F CB 1.209 40.299 39.000 0.151 0.000 1.217 23 F HN 0.112 nan 8.300 nan 0.000 0.441 24 V N 4.653 124.563 119.914 -0.007 0.000 2.644 24 V HA 0.515 4.635 4.120 0.000 0.000 0.295 24 V C -0.407 175.754 176.094 0.113 0.000 1.053 24 V CA -0.751 61.572 62.300 0.037 0.000 0.987 24 V CB 1.983 33.781 31.823 -0.041 0.000 1.006 24 V HN 0.660 nan 8.190 nan 0.000 0.472 25 L N 4.806 126.116 121.223 0.144 0.000 2.727 25 L HA 0.527 4.867 4.340 0.000 0.000 0.255 25 L C -0.784 176.159 176.870 0.122 0.000 0.983 25 L CA 0.007 54.955 54.840 0.180 0.000 0.945 25 L CB 0.856 43.077 42.059 0.270 0.000 1.242 25 L HN 0.890 nan 8.230 nan 0.000 0.449 26 E N 4.308 124.563 120.200 0.091 0.000 2.449 26 E HA 0.662 5.012 4.350 0.000 0.000 0.278 26 E C -3.164 173.469 176.600 0.056 0.000 0.992 26 E CA -2.048 54.393 56.400 0.068 0.000 0.807 26 E CB 2.411 32.142 29.700 0.052 0.000 1.350 26 E HN 0.198 nan 8.360 nan 0.000 0.462 27 P HA 0.484 nan 4.420 nan 0.000 0.279 27 P C -0.784 176.541 177.300 0.043 0.000 1.276 27 P CA -0.614 62.507 63.100 0.035 0.000 0.801 27 P CB 0.701 32.412 31.700 0.018 0.000 1.127 28 L N 0.405 121.648 121.223 0.032 0.000 2.470 28 L HA 0.272 4.612 4.340 0.000 0.000 0.268 28 L C 0.097 176.943 176.870 -0.039 0.000 0.964 28 L CA -0.951 53.913 54.840 0.039 0.000 0.839 28 L CB 1.947 44.062 42.059 0.093 0.000 1.276 28 L HN 0.281 nan 8.230 nan 0.000 0.403 29 E N 2.093 122.222 120.200 -0.119 0.000 2.568 29 E HA -0.100 4.250 4.350 0.000 0.000 0.262 29 E C 0.032 176.400 176.600 -0.387 0.000 0.961 29 E CA 0.060 56.290 56.400 -0.282 0.000 0.945 29 E CB 0.430 29.879 29.700 -0.418 0.000 0.924 29 E HN 0.313 nan 8.360 nan 0.000 0.467 30 R N 1.393 121.731 120.500 -0.270 0.000 4.082 30 R HA -0.197 4.143 4.340 0.000 0.000 0.210 30 R C 0.944 177.116 176.300 -0.212 0.000 0.488 30 R CA 1.399 57.380 56.100 -0.199 0.000 0.946 30 R CB -1.214 28.992 30.300 -0.156 0.000 0.976 30 R HN 0.825 nan 8.270 nan 0.000 0.301 31 G N 3.066 111.823 108.800 -0.073 0.000 2.141 31 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 31 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 31 G C 0.641 175.686 174.900 0.242 0.000 0.982 31 G CA 0.203 45.328 45.100 0.043 0.000 0.662 31 G HN 0.606 nan 8.290 nan 0.000 0.527 32 F N 0.536 120.467 119.950 -0.032 0.000 2.619 32 F HA 0.157 4.684 4.527 -0.000 0.000 0.293 32 F C 2.732 178.493 175.800 -0.064 0.000 1.119 32 F CA 0.357 58.331 58.000 -0.044 0.000 1.445 32 F CB 0.109 39.091 39.000 -0.030 0.000 1.119 32 F HN 0.282 nan 8.300 nan 0.000 0.573 33 G N 0.290 109.172 108.800 0.137 0.000 2.469 33 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 33 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 33 G C 1.694 176.536 174.900 -0.097 0.000 1.150 33 G CA 1.138 46.261 45.100 0.038 0.000 0.763 33 G HN 0.253 nan 8.290 nan 0.000 0.561 34 V N 0.841 120.688 119.914 -0.111 0.000 2.323 34 V HA -0.112 4.008 4.120 0.000 0.000 0.244 34 V C 3.077 179.024 176.094 -0.246 0.000 1.041 34 V CA 2.622 64.746 62.300 -0.294 0.000 1.025 34 V CB -0.647 31.100 31.823 -0.127 0.000 0.656 34 V HN 0.446 nan 8.190 nan 0.000 0.451 35 T N 0.364 114.866 114.554 -0.086 0.000 2.946 35 T HA -0.121 4.229 4.350 0.000 0.000 0.271 35 T C 1.608 176.210 174.700 -0.163 0.000 1.104 35 T CA 1.587 63.618 62.100 -0.115 0.000 1.114 35 T CB -0.130 68.656 68.868 -0.137 0.000 0.867 35 T HN 0.369 nan 8.240 nan 0.000 0.513 36 L N -0.194 120.936 121.223 -0.156 0.000 2.347 36 L HA 0.268 4.608 4.340 0.000 0.000 0.196 36 L C 3.015 179.796 176.870 -0.148 0.000 1.072 36 L CA 0.666 55.427 54.840 -0.132 0.000 0.817 36 L CB -0.971 41.038 42.059 -0.083 0.000 1.029 36 L HN 0.291 nan 8.230 nan 0.000 0.478 37 G N 0.784 109.435 108.800 -0.249 0.000 2.574 37 G HA2 -0.435 3.525 3.960 0.000 0.000 0.220 37 G HA3 -0.435 3.525 3.960 0.000 0.000 0.220 37 G C 1.264 176.024 174.900 -0.232 0.000 1.173 37 G CA 1.810 46.698 45.100 -0.353 0.000 0.772 37 G HN 0.389 nan 8.290 nan 0.000 0.585 38 N N 1.076 119.565 118.700 -0.351 0.000 2.092 38 N HA -0.010 4.730 4.740 0.000 0.000 0.189 38 N C -0.080 175.456 175.510 0.043 0.000 1.040 38 N CA 1.288 54.338 53.050 -0.000 0.000 0.845 38 N CB -0.703 37.784 38.487 -0.001 0.000 1.017 38 N HN 0.173 nan 8.380 nan 0.000 0.426 39 P HA -0.172 nan 4.420 nan 0.000 0.217 39 P C 1.261 178.577 177.300 0.026 0.000 1.158 39 P CA 1.355 64.458 63.100 0.006 0.000 0.887 39 P CB -0.082 31.602 31.700 -0.027 0.000 0.792 40 L N -1.505 119.727 121.223 0.015 0.000 2.046 40 L HA -0.147 4.193 4.340 0.000 0.000 0.208 40 L C 2.796 179.704 176.870 0.065 0.000 1.077 40 L CA 1.397 56.250 54.840 0.023 0.000 0.747 40 L CB -0.713 41.350 42.059 0.006 0.000 0.896 40 L HN -0.097 nan 8.230 nan 0.000 0.432 41 R N 0.576 121.144 120.500 0.114 0.000 2.080 41 R HA -0.169 4.171 4.340 0.000 0.000 0.236 41 R C 2.564 178.933 176.300 0.114 0.000 1.137 41 R CA 1.583 57.776 56.100 0.155 0.000 0.943 41 R CB -0.094 30.359 30.300 0.255 0.000 0.846 41 R HN 0.283 nan 8.270 nan 0.000 0.431 42 R N 0.180 120.740 120.500 0.101 0.000 2.091 42 R HA -0.147 4.193 4.340 0.000 0.000 0.238 42 R C 2.262 178.603 176.300 0.069 0.000 1.136 42 R CA 1.586 57.733 56.100 0.080 0.000 0.959 42 R CB -0.412 29.929 30.300 0.069 0.000 0.856 42 R HN 0.304 nan 8.270 nan 0.000 0.437 43 I N 1.109 121.717 120.570 0.064 0.000 2.133 43 I HA -0.220 3.950 4.170 0.000 0.000 0.238 43 I C 2.505 178.655 176.117 0.055 0.000 1.074 43 I CA 1.267 62.602 61.300 0.059 0.000 1.342 43 I CB -1.421 36.607 38.000 0.047 0.000 1.053 43 I HN 0.132 nan 8.210 nan 0.000 0.404 44 L N 0.092 121.347 121.223 0.054 0.000 2.151 44 L HA -0.266 4.074 4.340 0.000 0.000 0.215 44 L C 2.419 179.330 176.870 0.069 0.000 1.084 44 L CA 1.348 56.223 54.840 0.057 0.000 0.764 44 L CB -0.455 41.648 42.059 0.073 0.000 0.891 44 L HN 0.252 nan 8.230 nan 0.000 0.435 45 L N -2.016 119.252 121.223 0.074 0.000 2.408 45 L HA 0.014 4.354 4.340 0.000 0.000 0.215 45 L C 2.410 179.324 176.870 0.072 0.000 1.081 45 L CA 1.342 56.226 54.840 0.074 0.000 0.840 45 L CB -0.425 41.676 42.059 0.071 0.000 1.002 45 L HN 0.229 nan 8.230 nan 0.000 0.468 46 S N -3.308 112.433 115.700 0.069 0.000 2.497 46 S HA 0.112 4.582 4.470 0.000 0.000 0.221 46 S C 1.694 176.337 174.600 0.072 0.000 1.037 46 S CA 0.415 58.658 58.200 0.072 0.000 0.920 46 S CB 0.090 63.328 63.200 0.064 0.000 0.800 46 S HN 0.195 nan 8.310 nan 0.000 0.505 47 S N 1.345 117.083 115.700 0.063 0.000 2.499 47 S HA 0.417 4.887 4.470 0.000 0.000 0.225 47 S C 0.623 175.243 174.600 0.033 0.000 1.050 47 S CA -0.375 57.858 58.200 0.055 0.000 0.928 47 S CB -0.243 62.996 63.200 0.064 0.000 0.803 47 S HN 0.434 nan 8.310 nan 0.000 0.506 48 I N 4.776 125.364 120.570 0.030 0.000 2.752 48 I HA 0.062 4.232 4.170 0.000 0.000 0.289 48 I C -2.175 173.943 176.117 0.001 0.000 1.197 48 I CA -1.288 60.019 61.300 0.011 0.000 1.432 48 I CB 0.278 38.291 38.000 0.020 0.000 1.359 48 I HN 0.062 nan 8.210 nan 0.000 0.571 49 P HA 0.374 nan 4.420 nan 0.000 0.284 49 P C -0.255 176.979 177.300 -0.111 0.000 1.258 49 P CA -0.097 62.941 63.100 -0.102 0.000 0.824 49 P CB 2.214 33.832 31.700 -0.135 0.000 1.038 50 G N 0.577 109.272 108.800 -0.174 0.000 2.791 50 G HA2 0.629 4.589 3.960 0.000 0.000 0.158 50 G HA3 0.629 4.589 3.960 0.000 0.000 0.158 50 G C -1.095 173.670 174.900 -0.224 0.000 1.193 50 G CA -0.117 44.897 45.100 -0.144 0.000 1.032 50 G HN 0.746 nan 8.290 nan 0.000 0.557 51 T N -2.929 111.619 114.554 -0.011 0.000 2.868 51 T HA 0.900 5.250 4.350 0.000 0.000 0.306 51 T C -0.734 174.123 174.700 0.261 0.000 1.224 51 T CA 0.324 62.447 62.100 0.038 0.000 1.012 51 T CB 1.729 70.407 68.868 -0.317 0.000 1.221 51 T HN 2.337 nan 8.240 nan 0.000 0.499 52 A N 0.899 123.886 122.820 0.278 0.000 2.597 52 A HA 0.648 4.968 4.320 0.000 0.000 0.292 52 A C -1.039 176.567 177.584 0.037 0.000 1.057 52 A CA -0.807 51.249 52.037 0.032 0.000 0.674 52 A CB 1.169 19.970 19.000 -0.333 0.000 1.278 52 A HN 1.186 nan 8.150 nan 0.000 0.416 53 V N 2.324 122.229 119.914 -0.014 0.000 2.397 53 V HA 0.202 4.322 4.120 0.000 0.000 0.262 53 V C 1.171 177.254 176.094 -0.018 0.000 1.047 53 V CA 1.045 63.350 62.300 0.009 0.000 1.003 53 V CB 0.208 32.040 31.823 0.016 0.000 1.037 53 V HN 0.987 nan 8.190 nan 0.000 0.480 54 T N 2.208 116.766 114.554 0.006 0.000 3.054 54 T HA 0.072 4.422 4.350 0.000 0.000 0.259 54 T C 0.696 175.435 174.700 0.066 0.000 1.092 54 T CA 0.865 62.951 62.100 -0.024 0.000 1.121 54 T CB 0.200 69.046 68.868 -0.038 0.000 0.912 54 T HN 0.611 nan 8.240 nan 0.000 0.489 55 S N -0.124 115.620 115.700 0.074 0.000 2.558 55 S HA 0.566 5.036 4.470 0.000 0.000 0.277 55 S C -1.722 172.938 174.600 0.100 0.000 1.143 55 S CA -0.754 57.502 58.200 0.094 0.000 0.865 55 S CB 1.198 64.460 63.200 0.104 0.000 1.102 55 S HN -0.005 nan 8.310 nan 0.000 0.454 56 V N 3.029 123.008 119.914 0.108 0.000 3.141 56 V HA 0.754 4.874 4.120 0.000 0.000 0.312 56 V C -1.596 174.611 176.094 0.189 0.000 1.157 56 V CA -0.752 61.626 62.300 0.130 0.000 1.041 56 V CB 2.023 33.900 31.823 0.090 0.000 1.071 56 V HN 0.920 nan 8.190 nan 0.000 0.441 57 Y N 1.614 121.934 120.300 0.032 0.000 2.323 57 Y HA 0.634 5.184 4.550 0.000 0.000 0.322 57 Y C -1.277 174.629 175.900 0.010 0.000 1.133 57 Y CA -0.694 57.417 58.100 0.018 0.000 1.093 57 Y CB 1.175 39.647 38.460 0.020 0.000 1.203 57 Y HN 0.459 nan 8.280 nan 0.000 0.427 58 I N 5.091 125.350 120.570 -0.518 0.000 2.498 58 I HA 0.223 4.393 4.170 0.000 0.000 0.301 58 I C 1.257 177.026 176.117 -0.580 0.000 0.984 58 I CA -0.245 60.840 61.300 -0.359 0.000 1.204 58 I CB 1.887 39.738 38.000 -0.249 0.000 1.362 58 I HN 0.851 nan 8.210 nan 0.000 0.471 59 E N 2.330 122.394 120.200 -0.226 0.000 2.077 59 E HA -0.171 4.179 4.350 0.000 0.000 0.193 59 E C 0.350 176.875 176.600 -0.125 0.000 0.989 59 E CA 1.297 57.639 56.400 -0.097 0.000 0.800 59 E CB 0.358 30.066 29.700 0.014 0.000 0.746 59 E HN 0.520 nan 8.360 nan 0.000 0.452 60 D N -0.266 120.051 120.400 -0.139 0.000 2.368 60 D HA 0.068 4.708 4.640 0.000 0.000 0.218 60 D C -0.776 175.434 176.300 -0.150 0.000 1.112 60 D CA 0.090 54.024 54.000 -0.109 0.000 0.834 60 D CB 1.199 41.956 40.800 -0.071 0.000 0.953 60 D HN -0.038 nan 8.370 nan 0.000 0.505 61 V N 1.682 121.456 119.914 -0.232 0.000 2.417 61 V HA 0.214 4.334 4.120 0.000 0.000 0.291 61 V C 1.242 177.184 176.094 -0.253 0.000 1.024 61 V CA -0.391 61.764 62.300 -0.241 0.000 0.861 61 V CB 2.291 33.981 31.823 -0.221 0.000 0.985 61 V HN -0.031 nan 8.190 nan 0.000 0.436 62 L N 4.048 125.134 121.223 -0.228 0.000 2.221 62 L HA 0.247 4.587 4.340 0.000 0.000 0.202 62 L C 0.952 177.810 176.870 -0.021 0.000 1.074 62 L CA 0.537 55.305 54.840 -0.121 0.000 0.795 62 L CB 0.007 42.003 42.059 -0.106 0.000 0.960 62 L HN 0.807 nan 8.230 nan 0.000 0.458 63 H N -2.891 116.215 119.070 0.059 0.000 2.747 63 H HA 0.261 4.817 4.556 0.000 0.000 0.371 63 H C -0.144 175.193 175.328 0.016 0.000 1.161 63 H CA -0.780 55.330 56.048 0.104 0.000 1.167 63 H CB 1.641 31.596 29.762 0.321 0.000 1.732 63 H HN -0.102 nan 8.280 nan 0.000 0.544 64 E N 1.449 121.659 120.200 0.017 0.000 2.209 64 E HA -0.120 4.230 4.350 0.000 0.000 0.196 64 E C 0.017 176.569 176.600 -0.082 0.000 0.993 64 E CA 1.038 57.327 56.400 -0.184 0.000 0.819 64 E CB -0.020 29.412 29.700 -0.445 0.000 0.745 64 E HN 0.489 nan 8.360 nan 0.000 0.477 65 F N 0.136 120.219 119.950 0.222 0.000 2.949 65 F HA 0.311 4.838 4.527 0.000 0.000 0.291 65 F C 0.630 176.610 175.800 0.300 0.000 1.214 65 F CA -0.424 57.653 58.000 0.128 0.000 1.381 65 F CB -0.262 38.679 39.000 -0.100 0.000 1.066 65 F HN -0.249 nan 8.300 nan 0.000 0.520 66 S N -0.428 115.543 115.700 0.451 0.000 2.798 66 S HA 0.741 5.211 4.470 0.000 0.000 0.312 66 S C -0.368 174.295 174.600 0.105 0.000 1.122 66 S CA -0.398 57.950 58.200 0.247 0.000 0.949 66 S CB 1.860 65.019 63.200 -0.069 0.000 1.235 66 S HN 0.240 nan 8.310 nan 0.000 0.552 67 T N 1.187 115.771 114.554 0.049 0.000 2.886 67 T HA 0.653 5.003 4.350 0.000 0.000 0.292 67 T C -1.584 173.111 174.700 -0.009 0.000 1.012 67 T CA -0.598 61.516 62.100 0.024 0.000 0.982 67 T CB 0.297 69.185 68.868 0.032 0.000 1.018 67 T HN 0.398 nan 8.240 nan 0.000 0.451 68 I N 5.777 126.337 120.570 -0.016 0.000 2.362 68 I HA 0.437 4.607 4.170 0.000 0.000 0.289 68 I C -2.325 173.781 176.117 -0.018 0.000 0.994 68 I CA -2.735 58.548 61.300 -0.029 0.000 1.158 68 I CB 0.786 38.760 38.000 -0.044 0.000 1.315 68 I HN 0.400 nan 8.210 nan 0.000 0.451 69 P HA 0.082 nan 4.420 nan 0.000 0.266 69 P C 1.030 178.324 177.300 -0.010 0.000 1.180 69 P CA 0.740 63.834 63.100 -0.011 0.000 0.765 69 P CB 0.441 32.134 31.700 -0.012 0.000 0.806 70 G N 0.741 109.537 108.800 -0.005 0.000 2.187 70 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 70 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 70 G C -0.077 174.821 174.900 -0.003 0.000 1.000 70 G CA 0.106 45.204 45.100 -0.004 0.000 0.718 70 G HN 0.541 nan 8.290 nan 0.000 0.519 71 V N 0.591 120.504 119.914 -0.002 0.000 2.447 71 V HA 0.364 4.484 4.120 0.000 0.000 0.292 71 V C 1.346 177.447 176.094 0.011 0.000 1.021 71 V CA -0.042 62.258 62.300 -0.000 0.000 0.850 71 V CB 1.455 33.270 31.823 -0.013 0.000 1.005 71 V HN 0.428 nan 8.190 nan 0.000 0.426 72 K N 3.839 124.253 120.400 0.024 0.000 1.980 72 K HA -0.161 4.159 4.320 0.000 0.000 0.223 72 K C 0.595 177.216 176.600 0.035 0.000 1.052 72 K CA 1.665 57.971 56.287 0.033 0.000 0.974 72 K CB 0.043 32.572 32.500 0.049 0.000 0.734 72 K HN 0.757 nan 8.250 nan 0.000 0.447 73 E N 1.670 121.898 120.200 0.047 0.000 2.467 73 E HA -0.060 4.290 4.350 0.000 0.000 0.264 73 E C -0.578 176.038 176.600 0.027 0.000 1.020 73 E CA 0.548 56.975 56.400 0.044 0.000 0.945 73 E CB 0.435 30.167 29.700 0.054 0.000 0.942 73 E HN 0.363 nan 8.360 nan 0.000 0.449 74 D N 0.897 121.316 120.400 0.032 0.000 2.348 74 D HA 0.067 4.707 4.640 0.000 0.000 0.249 74 D C 0.775 177.089 176.300 0.023 0.000 1.110 74 D CA -0.686 53.334 54.000 0.033 0.000 0.967 74 D CB 0.669 41.499 40.800 0.050 0.000 1.139 74 D HN 0.119 nan 8.370 nan 0.000 0.466 75 V N 0.646 120.573 119.914 0.022 0.000 2.317 75 V HA -0.278 3.842 4.120 0.000 0.000 0.251 75 V C 2.109 178.200 176.094 -0.005 0.000 1.065 75 V CA 1.657 63.957 62.300 0.001 0.000 1.049 75 V CB -0.615 31.210 31.823 0.004 0.000 0.651 75 V HN 0.559 nan 8.190 nan 0.000 0.450 76 V N -0.286 119.631 119.914 0.005 0.000 2.453 76 V HA -0.225 3.895 4.120 0.000 0.000 0.247 76 V C 2.353 178.453 176.094 0.009 0.000 1.048 76 V CA 2.017 64.313 62.300 -0.006 0.000 1.049 76 V CB -0.641 31.185 31.823 0.005 0.000 0.672 76 V HN 0.652 nan 8.190 nan 0.000 0.457 77 E N 0.325 120.539 120.200 0.022 0.000 2.274 77 E HA -0.141 4.209 4.350 0.000 0.000 0.194 77 E C 1.956 178.573 176.600 0.029 0.000 0.996 77 E CA 1.065 57.483 56.400 0.031 0.000 0.840 77 E CB -0.074 29.651 29.700 0.042 0.000 0.772 77 E HN 0.697 nan 8.360 nan 0.000 0.491 78 I N 0.558 121.137 120.570 0.015 0.000 2.260 78 I HA -0.114 4.056 4.170 0.000 0.000 0.237 78 I C 2.462 178.588 176.117 0.015 0.000 1.075 78 I CA 0.611 61.915 61.300 0.007 0.000 1.376 78 I CB -0.593 37.401 38.000 -0.011 0.000 1.107 78 I HN 0.163 nan 8.210 nan 0.000 0.420 79 I N 0.429 121.004 120.570 0.008 0.000 2.502 79 I HA -0.267 3.903 4.170 0.000 0.000 0.258 79 I C 2.305 178.432 176.117 0.017 0.000 1.172 79 I CA 1.671 62.979 61.300 0.012 0.000 1.430 79 I CB -0.629 37.367 38.000 -0.007 0.000 1.086 79 I HN 0.248 nan 8.210 nan 0.000 0.440 80 L N 0.860 122.093 121.223 0.016 0.000 2.005 80 L HA -0.173 4.167 4.340 0.000 0.000 0.207 80 L C 2.352 179.240 176.870 0.031 0.000 1.072 80 L CA 1.639 56.492 54.840 0.021 0.000 0.744 80 L CB -0.546 41.526 42.059 0.023 0.000 0.895 80 L HN 0.301 nan 8.230 nan 0.000 0.433 81 N N 0.135 118.857 118.700 0.038 0.000 2.205 81 N HA -0.178 4.562 4.740 0.000 0.000 0.186 81 N C 1.839 177.380 175.510 0.052 0.000 1.015 81 N CA 1.314 54.393 53.050 0.048 0.000 0.862 81 N CB -0.309 38.208 38.487 0.049 0.000 0.986 81 N HN 0.404 nan 8.380 nan 0.000 0.429 82 L N 0.635 121.889 121.223 0.053 0.000 2.156 82 L HA -0.045 4.295 4.340 0.000 0.000 0.208 82 L C 1.976 178.870 176.870 0.040 0.000 1.095 82 L CA 0.848 55.728 54.840 0.066 0.000 0.770 82 L CB -0.250 41.860 42.059 0.084 0.000 0.914 82 L HN 0.069 nan 8.230 nan 0.000 0.439 83 K N 0.086 120.502 120.400 0.026 0.000 2.362 83 K HA -0.180 4.140 4.320 0.000 0.000 0.200 83 K C 1.553 178.161 176.600 0.013 0.000 1.046 83 K CA 0.716 57.007 56.287 0.008 0.000 0.952 83 K CB 0.090 32.594 32.500 0.007 0.000 0.753 83 K HN 0.067 nan 8.250 nan 0.000 0.466 84 E N 0.750 120.966 120.200 0.027 0.000 2.489 84 E HA -0.013 4.337 4.350 0.000 0.000 0.193 84 E C -0.490 176.131 176.600 0.034 0.000 1.057 84 E CA -0.056 56.363 56.400 0.031 0.000 0.866 84 E CB 0.181 29.905 29.700 0.039 0.000 0.916 84 E HN 0.015 nan 8.360 nan 0.000 0.500 85 L N 0.959 122.200 121.223 0.030 0.000 2.313 85 L HA 0.248 4.588 4.340 0.000 0.000 0.282 85 L C -0.722 176.154 176.870 0.011 0.000 1.092 85 L CA -0.310 54.542 54.840 0.021 0.000 0.831 85 L CB 1.290 43.349 42.059 0.001 0.000 1.159 85 L HN -0.127 nan 8.230 nan 0.000 0.442 86 V N 7.727 127.652 119.914 0.017 0.000 2.293 86 V HA 0.536 4.656 4.120 0.000 0.000 0.275 86 V C -0.168 175.939 176.094 0.021 0.000 1.021 86 V CA -0.229 62.084 62.300 0.022 0.000 0.815 86 V CB 1.291 33.133 31.823 0.032 0.000 1.025 86 V HN 0.759 nan 8.190 nan 0.000 0.448 87 V N 4.455 124.388 119.914 0.031 0.000 3.234 87 V HA 0.761 4.881 4.120 0.000 0.000 0.317 87 V C -0.122 176.027 176.094 0.093 0.000 1.081 87 V CA -1.005 61.341 62.300 0.076 0.000 1.037 87 V CB 1.660 33.580 31.823 0.161 0.000 1.148 87 V HN 1.005 nan 8.190 nan 0.000 0.453 88 R N 1.274 121.881 120.500 0.178 0.000 2.569 88 R HA 0.476 4.816 4.340 0.000 0.000 0.293 88 R C -1.579 174.929 176.300 0.347 0.000 1.186 88 R CA -0.536 55.656 56.100 0.154 0.000 0.956 88 R CB 0.950 31.297 30.300 0.080 0.000 1.196 88 R HN 0.660 nan 8.270 nan 0.000 0.444 89 F N 3.116 123.058 119.950 -0.013 0.000 2.352 89 F HA 0.322 4.849 4.527 0.000 0.000 0.304 89 F C 1.157 176.950 175.800 -0.012 0.000 1.215 89 F CA -0.987 57.003 58.000 -0.016 0.000 1.121 89 F CB 0.342 39.328 39.000 -0.023 0.000 1.329 89 F HN 0.465 nan 8.300 nan 0.000 0.528 90 L N -0.274 121.068 121.223 0.199 0.000 3.076 90 L HA 0.243 4.583 4.340 0.000 0.000 0.271 90 L C -0.443 176.472 176.870 0.076 0.000 1.152 90 L CA 0.308 55.209 54.840 0.101 0.000 0.996 90 L CB -0.078 42.019 42.059 0.063 0.000 1.453 90 L HN 0.627 nan 8.230 nan 0.000 0.571 91 N N -1.746 117.007 118.700 0.090 0.000 2.277 91 N HA 0.364 5.104 4.740 0.000 0.000 0.286 91 N C -2.369 173.185 175.510 0.073 0.000 1.140 91 N CA -1.557 51.527 53.050 0.057 0.000 0.799 91 N CB 2.455 40.960 38.487 0.030 0.000 1.596 91 N HN -0.365 nan 8.380 nan 0.000 0.473 92 P HA -0.104 nan 4.420 nan 0.000 0.219 92 P C 0.880 178.205 177.300 0.042 0.000 1.146 92 P CA 0.992 64.118 63.100 0.043 0.000 0.808 92 P CB 0.247 31.956 31.700 0.015 0.000 0.779 93 S N -1.242 114.473 115.700 0.025 0.000 2.528 93 S HA -0.071 4.399 4.470 0.000 0.000 0.244 93 S C 0.701 175.300 174.600 -0.002 0.000 0.982 93 S CA 0.553 58.757 58.200 0.007 0.000 0.953 93 S CB -0.941 62.257 63.200 -0.003 0.000 0.754 93 S HN 0.037 nan 8.310 nan 0.000 0.529 94 L N 1.802 123.042 121.223 0.027 0.000 2.504 94 L HA 0.363 4.703 4.340 0.000 0.000 0.249 94 L C 1.106 178.060 176.870 0.141 0.000 1.120 94 L CA -0.278 54.550 54.840 -0.021 0.000 0.997 94 L CB 0.869 42.872 42.059 -0.092 0.000 1.349 94 L HN 0.147 nan 8.230 nan 0.000 0.439 95 Q N 0.167 120.015 119.800 0.080 0.000 2.226 95 Q HA 0.043 4.383 4.340 0.000 0.000 0.199 95 Q C 0.734 176.826 176.000 0.155 0.000 0.945 95 Q CA 0.749 56.629 55.803 0.129 0.000 0.861 95 Q CB 0.772 29.540 28.738 0.050 0.000 0.953 95 Q HN 0.496 nan 8.270 nan 0.000 0.490 96 T N 0.395 114.976 114.554 0.045 0.000 2.963 96 T HA 0.464 4.814 4.350 0.000 0.000 0.328 96 T C -0.939 173.720 174.700 -0.068 0.000 1.048 96 T CA -0.516 61.602 62.100 0.030 0.000 1.033 96 T CB 0.669 69.552 68.868 0.026 0.000 1.010 96 T HN -0.165 nan 8.240 nan 0.000 0.469 97 V N 4.594 124.421 119.914 -0.146 0.000 2.617 97 V HA 0.586 4.706 4.120 0.000 0.000 0.298 97 V C 0.542 176.581 176.094 -0.091 0.000 1.048 97 V CA -0.641 61.529 62.300 -0.217 0.000 0.964 97 V CB 1.988 33.534 31.823 -0.463 0.000 1.004 97 V HN 0.962 nan 8.190 nan 0.000 0.466 98 T N 5.429 119.943 114.554 -0.067 0.000 3.060 98 T HA 0.477 4.827 4.350 0.000 0.000 0.367 98 T C -0.402 174.306 174.700 0.014 0.000 1.229 98 T CA -0.368 61.726 62.100 -0.008 0.000 1.104 98 T CB 0.278 69.149 68.868 0.004 0.000 1.083 98 T HN 0.224 nan 8.240 nan 0.000 0.524 99 L N 3.030 124.266 121.223 0.023 0.000 2.439 99 L HA 0.461 4.801 4.340 0.000 0.000 0.269 99 L C -0.086 176.946 176.870 0.271 0.000 1.179 99 L CA -0.268 54.636 54.840 0.107 0.000 0.828 99 L CB 0.311 42.322 42.059 -0.081 0.000 1.106 99 L HN 0.440 nan 8.230 nan 0.000 0.467 100 L N 4.098 125.495 121.223 0.289 0.000 2.365 100 L HA 0.789 5.129 4.340 0.000 0.000 0.273 100 L C -1.247 175.694 176.870 0.118 0.000 1.000 100 L CA -0.329 54.622 54.840 0.185 0.000 0.819 100 L CB 1.651 43.767 42.059 0.095 0.000 1.284 100 L HN 0.551 nan 8.230 nan 0.000 0.418 101 L N 4.850 126.040 121.223 -0.054 0.000 2.472 101 L HA 0.701 5.041 4.340 0.000 0.000 0.260 101 L C -1.808 174.961 176.870 -0.169 0.000 0.963 101 L CA -0.367 54.322 54.840 -0.252 0.000 0.829 101 L CB 1.692 43.270 42.059 -0.802 0.000 1.348 101 L HN 0.785 nan 8.230 nan 0.000 0.408 102 K N 4.063 124.380 120.400 -0.138 0.000 2.670 102 K HA 0.780 5.100 4.320 0.000 0.000 0.274 102 K C -1.872 174.681 176.600 -0.078 0.000 1.068 102 K CA -0.565 55.667 56.287 -0.092 0.000 0.967 102 K CB 1.457 33.928 32.500 -0.049 0.000 1.297 102 K HN 0.612 nan 8.250 nan 0.000 0.477 103 A N 2.668 125.438 122.820 -0.082 0.000 2.454 103 A HA 0.784 5.104 4.320 0.000 0.000 0.302 103 A C -0.995 176.560 177.584 -0.049 0.000 1.079 103 A CA -0.655 51.345 52.037 -0.061 0.000 0.731 103 A CB 1.386 20.345 19.000 -0.068 0.000 1.299 103 A HN 0.671 nan 8.150 nan 0.000 0.413 104 E N -0.095 120.085 120.200 -0.035 0.000 2.404 104 E HA 0.680 5.030 4.350 0.000 0.000 0.264 104 E C 0.593 177.180 176.600 -0.021 0.000 0.946 104 E CA 0.027 56.411 56.400 -0.027 0.000 0.806 104 E CB 1.118 30.805 29.700 -0.021 0.000 1.334 104 E HN 1.821 nan 8.360 nan 0.000 0.429 105 G N 1.538 110.328 108.800 -0.016 0.000 2.601 105 G HA2 -0.205 3.755 3.960 0.000 0.000 0.261 105 G HA3 -0.205 3.755 3.960 0.000 0.000 0.261 105 G C -2.333 172.562 174.900 -0.009 0.000 1.289 105 G CA -0.273 44.820 45.100 -0.011 0.000 0.920 105 G HN 0.498 nan 8.290 nan 0.000 0.571 106 P HA 0.359 nan 4.420 nan 0.000 0.273 106 P C -0.380 176.920 177.300 0.001 0.000 1.428 106 P CA 0.633 63.733 63.100 0.000 0.000 0.995 106 P CB 0.739 32.440 31.700 0.002 0.000 1.286 107 K N 2.250 122.651 120.400 0.001 0.000 2.615 107 K HA 0.322 4.642 4.320 0.000 0.000 0.291 107 K C -1.264 175.342 176.600 0.010 0.000 1.017 107 K CA -0.664 55.624 56.287 0.003 0.000 0.882 107 K CB 2.025 34.519 32.500 -0.009 0.000 1.522 107 K HN 0.150 nan 8.250 nan 0.000 0.412 108 E N 1.753 121.963 120.200 0.017 0.000 2.102 108 E HA 0.215 4.565 4.350 0.000 0.000 0.263 108 E C -0.973 175.623 176.600 -0.007 0.000 0.894 108 E CA -0.724 55.698 56.400 0.037 0.000 0.746 108 E CB 1.835 31.587 29.700 0.088 0.000 1.129 108 E HN 0.237 nan 8.360 nan 0.000 0.416 109 V N 4.970 124.844 119.914 -0.067 0.000 2.485 109 V HA 0.033 4.153 4.120 0.000 0.000 0.287 109 V C 0.400 176.433 176.094 -0.103 0.000 1.022 109 V CA 0.247 62.482 62.300 -0.108 0.000 1.067 109 V CB -0.032 31.697 31.823 -0.157 0.000 0.967 109 V HN 0.467 nan 8.190 nan 0.000 0.479 110 K N 3.394 123.767 120.400 -0.045 0.000 2.281 110 K HA 0.627 4.947 4.320 0.000 0.000 0.242 110 K C 0.983 177.616 176.600 0.055 0.000 0.971 110 K CA -0.458 55.837 56.287 0.013 0.000 0.834 110 K CB 1.993 34.520 32.500 0.044 0.000 1.181 110 K HN 0.520 nan 8.250 nan 0.000 0.435 111 A N 1.441 124.342 122.820 0.136 0.000 2.234 111 A HA -0.186 4.134 4.320 0.000 0.000 0.216 111 A C 1.675 179.448 177.584 0.315 0.000 1.167 111 A CA 1.351 53.567 52.037 0.299 0.000 0.698 111 A CB -0.527 18.608 19.000 0.224 0.000 0.779 111 A HN 0.715 nan 8.150 nan 0.000 0.475 112 R N -1.009 119.592 120.500 0.167 0.000 2.275 112 R HA 0.050 4.390 4.340 0.000 0.000 0.199 112 R C 0.063 176.432 176.300 0.114 0.000 0.989 112 R CA 1.104 57.284 56.100 0.134 0.000 1.016 112 R CB -0.428 29.921 30.300 0.083 0.000 0.918 112 R HN 0.208 nan 8.270 nan 0.000 0.473 113 D N 0.493 120.933 120.400 0.067 0.000 2.355 113 D HA 0.048 4.688 4.640 0.000 0.000 0.218 113 D C -0.429 175.847 176.300 -0.039 0.000 1.004 113 D CA 0.392 54.380 54.000 -0.020 0.000 0.880 113 D CB -0.029 40.707 40.800 -0.106 0.000 0.911 113 D HN 0.074 nan 8.370 nan 0.000 0.528 114 F N 0.696 120.650 119.950 0.007 0.000 2.518 114 F HA 0.106 4.633 4.527 -0.000 0.000 0.359 114 F C 0.699 176.502 175.800 0.006 0.000 1.118 114 F CA -0.913 57.092 58.000 0.008 0.000 1.287 114 F CB 0.432 39.440 39.000 0.012 0.000 1.132 114 F HN -0.152 nan 8.300 nan 0.000 0.587 115 L N 6.771 128.101 121.223 0.178 0.000 2.477 115 L HA 0.268 4.608 4.340 0.000 0.000 0.272 115 L C -2.096 174.837 176.870 0.105 0.000 1.157 115 L CA -1.783 53.119 54.840 0.103 0.000 0.889 115 L CB -0.423 41.676 42.059 0.067 0.000 1.158 115 L HN 0.344 nan 8.230 nan 0.000 0.473 116 P HA 0.023 nan 4.420 nan 0.000 0.266 116 P C -1.286 176.029 177.300 0.025 0.000 1.186 116 P CA 0.051 63.181 63.100 0.050 0.000 0.767 116 P CB 0.385 32.108 31.700 0.039 0.000 0.820 117 V N 2.300 122.216 119.914 0.002 0.000 2.349 117 V HA 0.330 4.450 4.120 0.000 0.000 0.284 117 V C 1.337 177.415 176.094 -0.026 0.000 1.014 117 V CA -0.203 62.082 62.300 -0.024 0.000 0.826 117 V CB 0.504 32.290 31.823 -0.063 0.000 1.009 117 V HN 0.730 nan 8.190 nan 0.000 0.431 118 A N 2.995 125.805 122.820 -0.017 0.000 1.957 118 A HA -0.318 4.002 4.320 0.000 0.000 0.224 118 A C 1.713 179.289 177.584 -0.013 0.000 1.287 118 A CA 3.075 55.105 52.037 -0.012 0.000 0.682 118 A CB -0.483 18.509 19.000 -0.012 0.000 0.833 118 A HN 0.843 nan 8.150 nan 0.000 0.482 119 D N -2.371 118.011 120.400 -0.029 0.000 2.240 119 D HA 0.196 4.836 4.640 0.000 0.000 0.206 119 D C 0.619 176.914 176.300 -0.008 0.000 0.963 119 D CA 0.856 54.843 54.000 -0.021 0.000 0.863 119 D CB 0.294 41.072 40.800 -0.037 0.000 0.973 119 D HN 0.271 nan 8.370 nan 0.000 0.501 120 V N 0.246 120.141 119.914 -0.031 0.000 2.630 120 V HA 0.376 4.496 4.120 0.000 0.000 0.305 120 V C -0.869 175.241 176.094 0.027 0.000 1.046 120 V CA -0.634 61.673 62.300 0.011 0.000 0.934 120 V CB 1.909 33.692 31.823 -0.067 0.000 1.003 120 V HN -0.041 nan 8.190 nan 0.000 0.451 121 E N 4.596 124.833 120.200 0.062 0.000 2.256 121 E HA 0.499 4.849 4.350 0.000 0.000 0.267 121 E C -1.323 175.308 176.600 0.051 0.000 0.892 121 E CA -0.852 55.577 56.400 0.048 0.000 0.775 121 E CB 1.979 31.707 29.700 0.046 0.000 1.207 121 E HN 0.740 nan 8.360 nan 0.000 0.420 122 I N 5.073 125.664 120.570 0.035 0.000 2.306 122 I HA 0.131 4.301 4.170 0.000 0.000 0.288 122 I C 0.640 176.781 176.117 0.040 0.000 1.036 122 I CA -0.273 61.043 61.300 0.027 0.000 1.221 122 I CB 0.988 38.993 38.000 0.009 0.000 1.385 122 I HN 0.642 nan 8.210 nan 0.000 0.472 123 M N 3.914 123.539 119.600 0.041 0.000 2.618 123 M HA 0.046 4.526 4.480 0.000 0.000 0.240 123 M C 0.621 176.949 176.300 0.047 0.000 1.123 123 M CA 0.501 55.828 55.300 0.044 0.000 1.060 123 M CB -0.228 32.399 32.600 0.045 0.000 1.535 123 M HN 0.362 nan 8.290 nan 0.000 0.507 124 N N 0.703 119.431 118.700 0.046 0.000 2.817 124 N HA 0.208 4.948 4.740 0.000 0.000 0.234 124 N C -2.351 173.199 175.510 0.066 0.000 1.066 124 N CA -1.872 51.210 53.050 0.053 0.000 0.926 124 N CB 0.937 39.453 38.487 0.048 0.000 1.176 124 N HN -0.026 nan 8.380 nan 0.000 0.506 125 P HA 0.143 nan 4.420 nan 0.000 0.212 125 P C 0.111 177.460 177.300 0.080 0.000 1.163 125 P CA 0.815 63.961 63.100 0.076 0.000 0.892 125 P CB 0.495 32.233 31.700 0.062 0.000 0.766 126 D N -0.552 119.890 120.400 0.070 0.000 2.358 126 D HA 0.022 4.662 4.640 0.000 0.000 0.241 126 D C 0.343 176.697 176.300 0.089 0.000 1.094 126 D CA -0.012 54.033 54.000 0.074 0.000 0.907 126 D CB -0.661 40.176 40.800 0.062 0.000 0.893 126 D HN -0.015 nan 8.370 nan 0.000 0.528 127 L N 1.496 122.774 121.223 0.091 0.000 2.513 127 L HA 0.054 4.394 4.340 0.000 0.000 0.272 127 L C -0.138 176.801 176.870 0.115 0.000 1.187 127 L CA -0.110 54.791 54.840 0.102 0.000 0.895 127 L CB 0.083 42.198 42.059 0.093 0.000 1.147 127 L HN 0.098 nan 8.230 nan 0.000 0.483 128 H N 4.849 123.944 119.070 0.043 0.000 2.878 128 H HA 0.236 4.792 4.556 0.000 0.000 0.290 128 H C 0.711 176.062 175.328 0.039 0.000 1.065 128 H CA 0.327 56.396 56.048 0.035 0.000 1.477 128 H CB 0.477 30.253 29.762 0.024 0.000 1.484 128 H HN 0.718 nan 8.280 nan 0.000 0.504 129 I N 3.584 123.901 120.570 -0.421 0.000 2.810 129 I HA 0.311 4.481 4.170 0.000 0.000 0.262 129 I C 0.805 176.667 176.117 -0.425 0.000 1.131 129 I CA 0.647 61.774 61.300 -0.288 0.000 1.453 129 I CB 0.095 38.009 38.000 -0.142 0.000 1.161 129 I HN 0.652 nan 8.210 nan 0.000 0.444 130 A N -0.075 122.368 122.820 -0.628 0.000 2.544 130 A HA 0.665 4.985 4.320 0.000 0.000 0.291 130 A C -0.983 176.490 177.584 -0.186 0.000 1.055 130 A CA -0.443 51.386 52.037 -0.346 0.000 0.651 130 A CB 0.921 19.830 19.000 -0.151 0.000 1.296 130 A HN -0.021 nan 8.150 nan 0.000 0.431 131 T N 0.728 115.298 114.554 0.026 0.000 2.861 131 T HA 0.637 4.987 4.350 0.000 0.000 0.287 131 T C -1.277 173.441 174.700 0.031 0.000 1.003 131 T CA -0.291 61.862 62.100 0.089 0.000 0.977 131 T CB 1.106 70.068 68.868 0.157 0.000 0.996 131 T HN 0.460 nan 8.240 nan 0.000 0.448 132 L N 2.808 124.041 121.223 0.016 0.000 2.356 132 L HA 0.435 4.775 4.340 0.000 0.000 0.277 132 L C 1.247 178.121 176.870 0.007 0.000 0.996 132 L CA -0.436 54.405 54.840 0.002 0.000 0.822 132 L CB 1.583 43.635 42.059 -0.012 0.000 1.256 132 L HN 0.744 nan 8.230 nan 0.000 0.413 133 E N 2.882 123.086 120.200 0.006 0.000 1.983 133 E HA 0.016 4.366 4.350 0.000 0.000 0.202 133 E C -0.507 176.094 176.600 0.001 0.000 0.944 133 E CA 0.876 57.279 56.400 0.005 0.000 0.903 133 E CB 0.466 30.169 29.700 0.005 0.000 0.843 133 E HN 0.565 nan 8.360 nan 0.000 0.542 134 E N -1.787 118.413 120.200 -0.001 0.000 2.367 134 E HA 0.332 4.682 4.350 0.000 0.000 0.273 134 E C -0.212 176.385 176.600 -0.005 0.000 0.903 134 E CA -0.125 56.273 56.400 -0.003 0.000 0.764 134 E CB 1.706 31.405 29.700 -0.002 0.000 1.252 134 E HN 0.638 nan 8.360 nan 0.000 0.446 135 G N 1.517 110.313 108.800 -0.007 0.000 2.337 135 G HA2 -0.294 3.666 3.960 0.000 0.000 0.290 135 G HA3 -0.294 3.666 3.960 0.000 0.000 0.290 135 G C 0.607 175.500 174.900 -0.012 0.000 1.003 135 G CA 0.484 45.578 45.100 -0.009 0.000 0.825 135 G HN 0.585 nan 8.290 nan 0.000 0.509 136 G N -0.003 108.789 108.800 -0.013 0.000 2.716 136 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 136 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 136 G C 0.487 175.372 174.900 -0.025 0.000 0.811 136 G CA -0.640 44.449 45.100 -0.018 0.000 1.758 136 G HN 0.551 nan 8.290 nan 0.000 0.512 137 R N 1.583 122.068 120.500 -0.025 0.000 2.272 137 R HA 0.209 4.549 4.340 0.000 0.000 0.334 137 R C -0.679 175.598 176.300 -0.038 0.000 1.117 137 R CA -0.534 55.548 56.100 -0.029 0.000 0.966 137 R CB 0.778 31.064 30.300 -0.023 0.000 1.049 137 R HN 0.367 nan 8.270 nan 0.000 0.477 138 L N 3.472 124.668 121.223 -0.046 0.000 2.342 138 L HA 0.455 4.795 4.340 0.000 0.000 0.276 138 L C -1.224 175.608 176.870 -0.063 0.000 0.997 138 L CA -0.385 54.419 54.840 -0.060 0.000 0.838 138 L CB 1.380 43.397 42.059 -0.071 0.000 1.224 138 L HN 0.418 nan 8.230 nan 0.000 0.416 139 N N 6.390 125.058 118.700 -0.053 0.000 2.295 139 N HA 0.781 5.521 4.740 0.000 0.000 0.293 139 N C -1.529 173.969 175.510 -0.020 0.000 1.040 139 N CA -0.309 52.720 53.050 -0.035 0.000 0.840 139 N CB 2.002 40.484 38.487 -0.007 0.000 1.468 139 N HN 0.818 nan 8.380 nan 0.000 0.478 140 M N 0.045 119.641 119.600 -0.007 0.000 2.534 140 M HA 0.516 4.996 4.480 0.000 0.000 0.280 140 M C -1.619 174.739 176.300 0.096 0.000 1.217 140 M CA -0.869 54.457 55.300 0.044 0.000 0.893 140 M CB 2.230 34.831 32.600 0.001 0.000 1.730 140 M HN 0.056 nan 8.290 nan 0.000 0.483 141 E N 1.727 122.026 120.200 0.164 0.000 2.165 141 E HA 0.556 4.906 4.350 0.000 0.000 0.266 141 E C -1.045 175.665 176.600 0.184 0.000 0.889 141 E CA -0.719 55.782 56.400 0.170 0.000 0.756 141 E CB 2.377 32.158 29.700 0.135 0.000 1.131 141 E HN 0.612 nan 8.360 nan 0.000 0.411 142 V N 1.551 121.592 119.914 0.213 0.000 2.328 142 V HA 0.620 4.740 4.120 0.000 0.000 0.278 142 V C -0.192 175.963 176.094 0.102 0.000 1.021 142 V CA -1.100 61.305 62.300 0.174 0.000 0.838 142 V CB 1.218 33.180 31.823 0.232 0.000 0.999 142 V HN 0.498 nan 8.190 nan 0.000 0.447 143 R N 4.603 125.155 120.500 0.087 0.000 2.389 143 R HA 0.652 4.992 4.340 0.000 0.000 0.295 143 R C -1.006 175.336 176.300 0.071 0.000 1.075 143 R CA -0.001 56.139 56.100 0.066 0.000 1.005 143 R CB 0.975 31.315 30.300 0.067 0.000 0.987 143 R HN 0.707 nan 8.270 nan 0.000 0.452 144 V N 4.453 124.418 119.914 0.086 0.000 2.735 144 V HA 0.476 4.596 4.120 0.000 0.000 0.310 144 V C -0.785 175.473 176.094 0.272 0.000 1.061 144 V CA -0.727 61.675 62.300 0.170 0.000 0.913 144 V CB 2.255 34.199 31.823 0.202 0.000 1.005 144 V HN 0.895 nan 8.190 nan 0.000 0.428 145 D N 1.171 121.763 120.400 0.320 0.000 2.559 145 D HA 0.552 5.192 4.640 0.000 0.000 0.250 145 D C -0.721 175.637 176.300 0.097 0.000 1.135 145 D CA -0.754 53.414 54.000 0.281 0.000 0.955 145 D CB 1.791 42.702 40.800 0.184 0.000 1.442 145 D HN 0.425 nan 8.370 nan 0.000 0.471 146 R N 0.491 120.925 120.500 -0.111 0.000 2.246 146 R HA 0.702 5.042 4.340 0.000 0.000 0.332 146 R C -0.431 175.452 176.300 -0.695 0.000 0.974 146 R CA -0.345 55.491 56.100 -0.440 0.000 0.837 146 R CB 0.536 30.670 30.300 -0.277 0.000 1.145 146 R HN 0.584 nan 8.270 nan 0.000 0.467 147 G N 1.587 109.494 108.800 -1.488 0.000 3.021 147 G HA2 0.583 4.543 3.960 0.000 0.000 0.290 147 G HA3 0.583 4.543 3.960 0.000 0.000 0.290 147 G C -1.554 172.723 174.900 -1.039 0.000 1.291 147 G CA -0.395 43.782 45.100 -1.538 0.000 0.834 147 G HN 0.367 nan 8.290 nan 0.000 0.564 148 V N -0.246 119.408 119.914 -0.433 0.000 2.888 148 V HA 0.802 4.922 4.120 0.000 0.000 0.309 148 V C 0.853 177.082 176.094 0.226 0.000 1.114 148 V CA 0.485 62.767 62.300 -0.030 0.000 0.940 148 V CB 0.796 32.596 31.823 -0.039 0.000 1.021 148 V HN 2.337 nan 8.190 nan 0.000 0.426 149 G N 2.618 111.565 108.800 0.245 0.000 2.598 149 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 149 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 149 G C -1.045 174.020 174.900 0.275 0.000 1.302 149 G CA 0.528 45.769 45.100 0.234 0.000 0.903 149 G HN 1.562 nan 8.290 nan 0.000 0.575 150 Y N 0.176 120.527 120.300 0.086 0.000 2.360 150 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 150 Y C 0.171 176.095 175.900 0.040 0.000 1.039 150 Y CA -0.585 57.527 58.100 0.019 0.000 1.109 150 Y CB 1.787 40.253 38.460 0.010 0.000 1.201 150 Y HN 0.817 nan 8.280 nan 0.000 0.458 151 V N 6.936 126.368 119.914 -0.802 0.000 2.569 151 V HA 0.420 4.540 4.120 0.000 0.000 0.301 151 V C -2.713 173.012 176.094 -0.615 0.000 1.044 151 V CA -2.250 59.744 62.300 -0.510 0.000 0.874 151 V CB 1.606 33.344 31.823 -0.142 0.000 1.002 151 V HN 0.692 nan 8.190 nan 0.000 0.424 152 P HA 0.257 nan 4.420 nan 0.000 0.276 152 P C 0.852 178.031 177.300 -0.200 0.000 1.235 152 P CA -0.073 62.879 63.100 -0.248 0.000 0.772 152 P CB 1.291 32.932 31.700 -0.099 0.000 0.871 153 A N 3.587 126.302 122.820 -0.174 0.000 2.084 153 A HA -0.245 4.075 4.320 0.000 0.000 0.221 153 A C 1.627 178.889 177.584 -0.537 0.000 1.161 153 A CA 1.780 53.571 52.037 -0.411 0.000 0.653 153 A CB -0.922 18.000 19.000 -0.129 0.000 0.802 153 A HN 0.568 nan 8.150 nan 0.000 0.457 154 E N -0.781 119.242 120.200 -0.295 0.000 2.299 154 E HA -0.022 4.328 4.350 0.000 0.000 0.193 154 E C 1.939 178.420 176.600 -0.199 0.000 0.998 154 E CA 0.942 57.223 56.400 -0.197 0.000 0.851 154 E CB 0.004 29.648 29.700 -0.093 0.000 0.795 154 E HN 0.658 nan 8.360 nan 0.000 0.492 155 K N 0.112 120.374 120.400 -0.230 0.000 2.098 155 K HA -0.075 4.245 4.320 0.000 0.000 0.203 155 K C 1.985 178.541 176.600 -0.074 0.000 1.051 155 K CA 1.093 57.316 56.287 -0.106 0.000 0.957 155 K CB 0.132 32.617 32.500 -0.026 0.000 0.738 155 K HN 0.362 nan 8.250 nan 0.000 0.447 156 H N -1.626 117.427 119.070 -0.028 0.000 2.418 156 H HA 0.135 4.691 4.556 0.000 0.000 0.300 156 H C 0.816 176.142 175.328 -0.002 0.000 1.041 156 H CA 0.878 56.921 56.048 -0.009 0.000 1.364 156 H CB -0.515 29.247 29.762 -0.001 0.000 1.439 156 H HN 0.231 nan 8.280 nan 0.000 0.540 157 G N 3.504 112.129 108.800 -0.293 0.000 2.363 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.286 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.286 157 G C -0.162 174.765 174.900 0.045 0.000 0.975 157 G CA 0.260 45.295 45.100 -0.108 0.000 1.309 157 G HN 0.342 nan 8.290 nan 0.000 0.491 158 I N 1.002 121.660 120.570 0.147 0.000 2.496 158 I HA 0.269 4.439 4.170 0.000 0.000 0.285 158 I C 0.551 176.715 176.117 0.079 0.000 1.080 158 I CA -0.063 61.318 61.300 0.135 0.000 1.404 158 I CB 1.246 39.350 38.000 0.173 0.000 1.403 158 I HN 0.116 nan 8.210 nan 0.000 0.539 159 K N 5.399 125.832 120.400 0.055 0.000 2.842 159 K HA 0.207 4.527 4.320 0.000 0.000 0.176 159 K C 0.118 176.727 176.600 0.015 0.000 1.080 159 K CA -0.404 55.905 56.287 0.037 0.000 0.954 159 K CB 0.909 33.426 32.500 0.029 0.000 1.203 159 K HN 0.385 nan 8.250 nan 0.000 0.611 160 D N 1.205 121.611 120.400 0.010 0.000 2.078 160 D HA -0.072 4.568 4.640 0.000 0.000 0.193 160 D C 0.312 176.569 176.300 -0.072 0.000 0.990 160 D CA 1.324 55.309 54.000 -0.025 0.000 0.827 160 D CB 0.484 41.269 40.800 -0.025 0.000 0.975 160 D HN 0.227 nan 8.370 nan 0.000 0.451 161 R N 0.287 120.719 120.500 -0.113 0.000 2.637 161 R HA 0.262 4.602 4.340 0.000 0.000 0.291 161 R C 1.146 177.411 176.300 -0.058 0.000 0.963 161 R CA -0.579 55.408 56.100 -0.190 0.000 0.901 161 R CB 1.742 31.703 30.300 -0.565 0.000 1.160 161 R HN -0.033 nan 8.270 nan 0.000 0.457 162 I N -0.837 119.717 120.570 -0.027 0.000 2.657 162 I HA -0.182 3.988 4.170 0.000 0.000 0.261 162 I C 0.708 176.886 176.117 0.100 0.000 1.212 162 I CA 1.283 62.603 61.300 0.034 0.000 1.453 162 I CB -0.534 37.483 38.000 0.028 0.000 1.092 162 I HN 0.398 nan 8.210 nan 0.000 0.452 163 N N 0.848 119.663 118.700 0.192 0.000 2.234 163 N HA 0.457 5.197 4.740 0.000 0.000 0.227 163 N C 0.025 175.796 175.510 0.435 0.000 1.151 163 N CA 0.278 53.519 53.050 0.319 0.000 0.865 163 N CB 0.648 39.370 38.487 0.391 0.000 1.066 163 N HN 0.491 nan 8.380 nan 0.000 0.515 164 A N 0.869 123.925 122.820 0.392 0.000 2.293 164 A HA 0.603 4.923 4.320 0.000 0.000 0.302 164 A C 0.103 177.787 177.584 0.166 0.000 1.119 164 A CA -0.560 51.714 52.037 0.395 0.000 0.823 164 A CB 0.513 19.700 19.000 0.313 0.000 1.097 164 A HN 0.201 nan 8.150 nan 0.000 0.491 165 I N -0.016 120.617 120.570 0.106 0.000 2.339 165 I HA 0.555 4.725 4.170 0.000 0.000 0.290 165 I C -3.026 173.115 176.117 0.040 0.000 0.994 165 I CA -3.204 58.120 61.300 0.040 0.000 1.191 165 I CB 0.691 38.679 38.000 -0.021 0.000 1.343 165 I HN 0.135 nan 8.210 nan 0.000 0.458 166 P HA 0.296 nan 4.420 nan 0.000 0.271 166 P C -0.320 177.007 177.300 0.045 0.000 1.216 166 P CA -0.078 63.056 63.100 0.057 0.000 0.776 166 P CB 1.178 32.874 31.700 -0.008 0.000 0.881 167 V N 2.276 122.255 119.914 0.108 0.000 3.096 167 V HA 0.321 4.441 4.120 0.000 0.000 0.319 167 V C 0.000 176.154 176.094 0.099 0.000 1.103 167 V CA -0.701 61.637 62.300 0.064 0.000 1.016 167 V CB 1.655 33.499 31.823 0.035 0.000 1.090 167 V HN 0.389 nan 8.190 nan 0.000 0.449 168 D N 1.750 122.168 120.400 0.030 0.000 2.345 168 D HA 0.501 5.141 4.640 0.000 0.000 0.247 168 D C 0.082 176.305 176.300 -0.128 0.000 1.108 168 D CA 0.157 54.152 54.000 -0.007 0.000 0.894 168 D CB 1.312 42.152 40.800 0.067 0.000 1.203 168 D HN 0.799 nan 8.370 nan 0.000 0.430 169 A N 1.472 124.101 122.820 -0.318 0.000 2.276 169 A HA 0.475 4.795 4.320 0.000 0.000 0.300 169 A C 0.016 177.305 177.584 -0.491 0.000 1.235 169 A CA -0.703 50.956 52.037 -0.631 0.000 0.867 169 A CB 0.296 18.752 19.000 -0.907 0.000 1.137 169 A HN 0.448 nan 8.150 nan 0.000 0.527 170 V N 0.627 120.261 119.914 -0.466 0.000 2.260 170 V HA 0.450 4.570 4.120 0.000 0.000 0.263 170 V C -0.131 175.874 176.094 -0.148 0.000 1.036 170 V CA -0.253 61.954 62.300 -0.154 0.000 0.874 170 V CB -0.847 30.956 31.823 -0.033 0.000 1.116 170 V HN 0.664 nan 8.190 nan 0.000 0.454 171 F N 1.001 120.972 119.950 0.034 0.000 2.335 171 F HA 0.226 4.753 4.527 0.000 0.000 0.296 171 F C 1.973 177.773 175.800 0.001 0.000 1.091 171 F CA 0.646 58.641 58.000 -0.008 0.000 1.399 171 F CB -0.198 38.785 39.000 -0.029 0.000 1.067 171 F HN 0.494 nan 8.300 nan 0.000 0.520 172 S N 1.996 117.817 115.700 0.202 0.000 2.629 172 S HA 0.012 4.482 4.470 0.000 0.000 0.302 172 S C -1.714 172.947 174.600 0.101 0.000 1.244 172 S CA -0.944 57.334 58.200 0.130 0.000 1.098 172 S CB 0.418 63.681 63.200 0.106 0.000 0.858 172 S HN -0.094 nan 8.310 nan 0.000 0.502 173 P HA 0.122 nan 4.420 nan 0.000 0.249 173 P C -0.762 176.586 177.300 0.080 0.000 1.241 173 P CA 0.219 63.359 63.100 0.066 0.000 0.781 173 P CB 0.226 31.950 31.700 0.039 0.000 1.088 174 V N 0.229 120.197 119.914 0.090 0.000 2.667 174 V HA 0.367 4.487 4.120 0.000 0.000 0.308 174 V C 1.331 177.489 176.094 0.107 0.000 1.048 174 V CA -0.606 61.763 62.300 0.115 0.000 0.928 174 V CB 2.791 34.684 31.823 0.117 0.000 1.004 174 V HN -0.110 nan 8.190 nan 0.000 0.444 175 R N 2.537 123.116 120.500 0.133 0.000 2.102 175 R HA 0.268 4.608 4.340 0.000 0.000 0.208 175 R C 0.318 176.652 176.300 0.056 0.000 1.131 175 R CA 0.541 56.686 56.100 0.075 0.000 1.054 175 R CB 0.593 30.928 30.300 0.058 0.000 0.954 175 R HN 0.855 nan 8.270 nan 0.000 0.465 176 R N -0.494 120.083 120.500 0.129 0.000 2.566 176 R HA 0.520 4.860 4.340 0.000 0.000 0.271 176 R C -1.556 174.923 176.300 0.298 0.000 1.071 176 R CA -0.779 55.379 56.100 0.097 0.000 0.915 176 R CB 1.891 32.106 30.300 -0.141 0.000 1.228 176 R HN -0.160 nan 8.270 nan 0.000 0.449 177 V N 1.392 121.435 119.914 0.214 0.000 2.628 177 V HA 0.948 5.068 4.120 0.000 0.000 0.306 177 V C -0.545 175.667 176.094 0.196 0.000 1.045 177 V CA -0.418 62.041 62.300 0.266 0.000 0.905 177 V CB 1.762 33.706 31.823 0.202 0.000 0.997 177 V HN 1.031 nan 8.190 nan 0.000 0.436 178 A N 4.252 127.219 122.820 0.245 0.000 2.459 178 A HA 0.894 5.214 4.320 0.000 0.000 0.296 178 A C -1.213 176.460 177.584 0.149 0.000 1.039 178 A CA -0.477 51.616 52.037 0.094 0.000 0.698 178 A CB 1.426 20.497 19.000 0.118 0.000 1.261 178 A HN 1.098 nan 8.150 nan 0.000 0.405 179 F N 0.281 120.317 119.950 0.143 0.000 2.508 179 F HA 0.841 5.368 4.527 -0.000 0.000 0.325 179 F C -0.312 175.554 175.800 0.109 0.000 1.090 179 F CA -1.039 57.038 58.000 0.128 0.000 0.945 179 F CB 1.675 40.739 39.000 0.106 0.000 1.156 179 F HN 0.493 nan 8.300 nan 0.000 0.463 180 Q N 2.350 122.382 119.800 0.386 0.000 2.356 180 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 180 Q C -1.733 174.430 176.000 0.273 0.000 1.058 180 Q CA -0.865 55.102 55.803 0.273 0.000 0.802 180 Q CB 3.071 31.905 28.738 0.161 0.000 1.303 180 Q HN 0.776 nan 8.270 nan 0.000 0.444 181 V N 3.240 123.295 119.914 0.234 0.000 2.326 181 V HA 0.326 4.446 4.120 0.000 0.000 0.281 181 V C 0.045 176.206 176.094 0.111 0.000 1.015 181 V CA -0.428 61.969 62.300 0.161 0.000 0.823 181 V CB 1.517 33.430 31.823 0.151 0.000 1.009 181 V HN 0.682 nan 8.190 nan 0.000 0.436 182 E N 2.574 122.827 120.200 0.089 0.000 2.284 182 E HA 0.358 4.708 4.350 0.000 0.000 0.255 182 E C -0.777 175.852 176.600 0.048 0.000 1.052 182 E CA -0.932 55.506 56.400 0.064 0.000 0.904 182 E CB 1.210 30.944 29.700 0.057 0.000 1.217 182 E HN 0.650 nan 8.360 nan 0.000 0.438 183 D N 1.001 121.423 120.400 0.037 0.000 2.378 183 D HA 0.055 4.695 4.640 0.000 0.000 0.238 183 D C -0.323 175.991 176.300 0.023 0.000 1.180 183 D CA 0.373 54.389 54.000 0.026 0.000 0.895 183 D CB 0.483 41.295 40.800 0.021 0.000 1.192 183 D HN 0.250 nan 8.370 nan 0.000 0.438 184 T N 0.321 114.885 114.554 0.016 0.000 2.860 184 T HA 0.191 4.541 4.350 0.000 0.000 0.299 184 T C 1.403 176.110 174.700 0.011 0.000 1.045 184 T CA -0.388 61.720 62.100 0.013 0.000 1.071 184 T CB 1.357 70.228 68.868 0.006 0.000 0.985 184 T HN 0.467 nan 8.240 nan 0.000 0.537 185 R N 0.869 121.376 120.500 0.011 0.000 2.194 185 R HA 0.460 4.800 4.340 0.000 0.000 0.194 185 R C 0.294 176.598 176.300 0.006 0.000 0.985 185 R CA 0.032 56.137 56.100 0.009 0.000 1.104 185 R CB 0.210 30.517 30.300 0.010 0.000 1.092 185 R HN 0.536 nan 8.270 nan 0.000 0.555 186 L N -0.108 121.119 121.223 0.006 0.000 2.327 186 L HA 0.722 5.062 4.340 0.000 0.000 0.258 186 L C -1.140 175.731 176.870 0.001 0.000 1.024 186 L CA -0.057 54.786 54.840 0.004 0.000 0.825 186 L CB 2.332 44.395 42.059 0.006 0.000 1.386 186 L HN 0.491 nan 8.230 nan 0.000 0.417 187 G N 1.519 110.319 108.800 -0.001 0.000 2.392 187 G HA2 -0.079 3.881 3.960 0.000 0.000 0.677 187 G HA3 -0.079 3.881 3.960 0.000 0.000 0.677 187 G C -0.588 174.309 174.900 -0.006 0.000 1.334 187 G CA 0.045 45.143 45.100 -0.004 0.000 0.961 187 G HN 0.955 nan 8.290 nan 0.000 0.616 188 Q N -1.002 118.793 119.800 -0.008 0.000 2.319 188 Q HA 0.451 4.791 4.340 0.000 0.000 0.202 188 Q C 0.978 176.972 176.000 -0.010 0.000 0.896 188 Q CA 0.328 56.127 55.803 -0.008 0.000 0.942 188 Q CB 0.501 29.234 28.738 -0.008 0.000 1.083 188 Q HN 0.391 nan 8.270 nan 0.000 0.510 189 R N -0.583 119.910 120.500 -0.013 0.000 2.803 189 R HA 0.375 4.715 4.340 0.000 0.000 0.276 189 R C 0.219 176.511 176.300 -0.013 0.000 0.978 189 R CA -0.271 55.820 56.100 -0.015 0.000 0.939 189 R CB 1.474 31.760 30.300 -0.022 0.000 1.179 189 R HN -0.010 nan 8.270 nan 0.000 0.472 190 T N 0.598 115.145 114.554 -0.011 0.000 3.014 190 T HA -0.053 4.297 4.350 0.000 0.000 0.263 190 T C -0.129 174.565 174.700 -0.009 0.000 1.078 190 T CA 0.933 63.028 62.100 -0.008 0.000 1.135 190 T CB -0.142 68.723 68.868 -0.004 0.000 0.895 190 T HN 0.675 nan 8.240 nan 0.000 0.480 191 D N 2.527 122.918 120.400 -0.016 0.000 2.489 191 D HA 0.171 4.811 4.640 0.000 0.000 0.237 191 D C -0.205 176.077 176.300 -0.031 0.000 1.212 191 D CA 0.198 54.186 54.000 -0.021 0.000 1.058 191 D CB -0.158 40.626 40.800 -0.027 0.000 1.098 191 D HN 0.333 nan 8.370 nan 0.000 0.509 192 L N 0.608 121.819 121.223 -0.020 0.000 2.409 192 L HA 0.360 4.700 4.340 0.000 0.000 0.255 192 L C -0.730 176.137 176.870 -0.004 0.000 1.027 192 L CA -1.171 53.655 54.840 -0.024 0.000 0.834 192 L CB 2.272 44.319 42.059 -0.021 0.000 1.426 192 L HN -0.045 nan 8.230 nan 0.000 0.411 193 D N 0.809 121.209 120.400 -0.000 0.000 2.168 193 D HA 0.323 4.963 4.640 0.000 0.000 0.246 193 D C -0.521 175.804 176.300 0.043 0.000 1.050 193 D CA -0.240 53.776 54.000 0.027 0.000 0.857 193 D CB 1.858 42.678 40.800 0.035 0.000 1.169 193 D HN 0.241 nan 8.370 nan 0.000 0.453 194 K N 3.052 123.486 120.400 0.056 0.000 2.606 194 K HA 0.252 4.572 4.320 0.000 0.000 0.196 194 K C -1.033 175.620 176.600 0.087 0.000 1.048 194 K CA -0.737 55.588 56.287 0.064 0.000 1.017 194 K CB 0.284 32.815 32.500 0.052 0.000 1.413 194 K HN 0.297 nan 8.250 nan 0.000 0.568 195 L N 3.373 124.654 121.223 0.098 0.000 2.410 195 L HA 0.295 4.635 4.340 0.000 0.000 0.273 195 L C -0.665 176.292 176.870 0.145 0.000 1.144 195 L CA 0.945 55.859 54.840 0.123 0.000 0.863 195 L CB 0.926 43.044 42.059 0.098 0.000 1.140 195 L HN 0.573 nan 8.230 nan 0.000 0.463 196 T N 4.211 118.866 114.554 0.169 0.000 2.937 196 T HA 0.622 4.972 4.350 0.000 0.000 0.297 196 T C -0.812 174.018 174.700 0.217 0.000 0.991 196 T CA -0.777 61.423 62.100 0.166 0.000 0.990 196 T CB 0.970 69.900 68.868 0.102 0.000 0.991 196 T HN 0.792 nan 8.240 nan 0.000 0.440 197 L N 1.624 123.001 121.223 0.258 0.000 2.341 197 L HA 0.843 5.183 4.340 0.000 0.000 0.278 197 L C -0.106 176.933 176.870 0.282 0.000 1.005 197 L CA -1.224 53.791 54.840 0.292 0.000 0.818 197 L CB 1.542 43.784 42.059 0.305 0.000 1.259 197 L HN 0.806 nan 8.230 nan 0.000 0.418 198 R N 4.766 125.421 120.500 0.259 0.000 2.255 198 R HA 0.793 5.133 4.340 0.000 0.000 0.326 198 R C -0.742 175.663 176.300 0.174 0.000 0.986 198 R CA -0.667 55.539 56.100 0.178 0.000 0.847 198 R CB 0.870 31.319 30.300 0.248 0.000 1.111 198 R HN 0.872 nan 8.270 nan 0.000 0.452 199 I N -1.035 119.580 120.570 0.074 0.000 2.562 199 I HA 0.553 4.723 4.170 0.000 0.000 0.301 199 I C -0.703 175.368 176.117 -0.076 0.000 1.003 199 I CA -0.998 60.387 61.300 0.142 0.000 1.127 199 I CB 1.789 39.910 38.000 0.201 0.000 1.304 199 I HN 0.514 nan 8.210 nan 0.000 0.446 200 W N 4.334 125.700 121.300 0.111 0.000 2.538 200 W HA 0.424 5.084 4.660 0.000 0.000 0.322 200 W C -0.492 176.059 176.519 0.054 0.000 1.028 200 W CA -0.409 56.965 57.345 0.048 0.000 1.228 200 W CB 2.495 31.929 29.460 -0.042 0.000 1.356 200 W HN 0.626 nan 8.180 nan 0.000 0.452 201 T N -1.428 113.247 114.554 0.201 0.000 2.887 201 T HA 0.162 4.512 4.350 0.000 0.000 0.288 201 T C 0.859 175.636 174.700 0.128 0.000 1.021 201 T CA -0.624 61.563 62.100 0.145 0.000 1.000 201 T CB 2.202 71.132 68.868 0.103 0.000 1.034 201 T HN 0.401 nan 8.240 nan 0.000 0.467 202 D N 0.796 121.256 120.400 0.100 0.000 2.218 202 D HA 0.099 4.739 4.640 0.000 0.000 0.204 202 D C 1.560 177.902 176.300 0.069 0.000 0.976 202 D CA 1.530 55.579 54.000 0.081 0.000 0.853 202 D CB -0.540 40.297 40.800 0.063 0.000 0.939 202 D HN 1.116 nan 8.370 nan 0.000 0.481 203 G N -0.510 108.328 108.800 0.063 0.000 3.134 203 G HA2 -0.279 3.681 3.960 0.000 0.000 0.195 203 G HA3 -0.279 3.681 3.960 0.000 0.000 0.195 203 G C 1.119 176.042 174.900 0.039 0.000 1.054 203 G CA 0.696 45.828 45.100 0.053 0.000 0.828 203 G HN 0.375 nan 8.290 nan 0.000 0.462 204 S N -0.031 115.685 115.700 0.027 0.000 2.407 204 S HA -0.105 4.365 4.470 0.000 0.000 0.244 204 S C 1.551 176.151 174.600 0.001 0.000 1.077 204 S CA 3.653 61.853 58.200 0.001 0.000 1.159 204 S CB -0.617 62.568 63.200 -0.024 0.000 1.045 204 S HN 1.974 nan 8.310 nan 0.000 0.438 205 V N -2.673 117.248 119.914 0.011 0.000 3.182 205 V HA 0.792 4.912 4.120 0.000 0.000 0.311 205 V C 0.049 176.166 176.094 0.037 0.000 1.221 205 V CA -0.357 61.952 62.300 0.015 0.000 1.060 205 V CB 1.212 33.036 31.823 0.001 0.000 1.164 205 V HN 0.207 nan 8.190 nan 0.000 0.466 206 T N 0.155 114.736 114.554 0.044 0.000 2.945 206 T HA 0.569 4.919 4.350 0.000 0.000 0.286 206 T C -2.018 172.739 174.700 0.094 0.000 1.025 206 T CA -1.432 60.709 62.100 0.069 0.000 1.039 206 T CB 1.678 70.589 68.868 0.071 0.000 1.068 206 T HN 0.724 nan 8.240 nan 0.000 0.497 207 P HA -0.118 nan 4.420 nan 0.000 0.217 207 P C 1.671 179.089 177.300 0.197 0.000 1.162 207 P CA 0.962 64.192 63.100 0.215 0.000 0.901 207 P CB 0.026 31.907 31.700 0.301 0.000 0.793 208 L N -0.222 121.189 121.223 0.313 0.000 1.970 208 L HA -0.250 4.090 4.340 0.000 0.000 0.212 208 L C 2.312 179.178 176.870 -0.006 0.000 1.071 208 L CA 1.927 56.871 54.840 0.175 0.000 0.751 208 L CB -0.833 41.413 42.059 0.312 0.000 0.889 208 L HN -0.041 nan 8.230 nan 0.000 0.432 209 E N -0.096 120.124 120.200 0.034 0.000 2.065 209 E HA -0.332 4.018 4.350 0.000 0.000 0.201 209 E C 2.087 178.667 176.600 -0.034 0.000 1.016 209 E CA 1.342 57.740 56.400 -0.002 0.000 0.818 209 E CB -0.402 29.304 29.700 0.011 0.000 0.749 209 E HN 0.720 nan 8.360 nan 0.000 0.453 210 A N 1.621 124.429 122.820 -0.021 0.000 1.842 210 A HA -0.244 4.076 4.320 0.000 0.000 0.217 210 A C 2.231 179.768 177.584 -0.079 0.000 1.206 210 A CA 1.661 53.681 52.037 -0.029 0.000 0.630 210 A CB -1.073 17.931 19.000 0.007 0.000 0.839 210 A HN 0.230 nan 8.150 nan 0.000 0.447 211 L N 0.601 121.738 121.223 -0.142 0.000 2.040 211 L HA -0.344 3.996 4.340 0.000 0.000 0.228 211 L C 2.195 178.945 176.870 -0.199 0.000 1.092 211 L CA 2.715 57.412 54.840 -0.237 0.000 0.805 211 L CB -0.923 40.810 42.059 -0.543 0.000 0.905 211 L HN 0.511 nan 8.230 nan 0.000 0.443 212 N N -0.869 117.719 118.700 -0.187 0.000 2.025 212 N HA -0.254 4.486 4.740 0.000 0.000 0.194 212 N C 1.843 177.281 175.510 -0.121 0.000 1.044 212 N CA 1.898 54.855 53.050 -0.155 0.000 0.851 212 N CB -0.402 38.016 38.487 -0.115 0.000 1.036 212 N HN 0.549 nan 8.380 nan 0.000 0.422 213 Q N 0.499 120.243 119.800 -0.093 0.000 2.077 213 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 213 Q C 2.142 178.093 176.000 -0.082 0.000 0.989 213 Q CA 1.907 57.662 55.803 -0.080 0.000 0.853 213 Q CB -0.185 28.517 28.738 -0.060 0.000 0.907 213 Q HN 0.429 nan 8.270 nan 0.000 0.418 214 A N -0.025 122.751 122.820 -0.073 0.000 1.865 214 A HA -0.206 4.114 4.320 0.000 0.000 0.217 214 A C 2.279 179.815 177.584 -0.081 0.000 1.191 214 A CA 1.756 53.759 52.037 -0.057 0.000 0.623 214 A CB -1.061 17.913 19.000 -0.043 0.000 0.826 214 A HN 0.263 nan 8.150 nan 0.000 0.444 215 V N 0.313 120.162 119.914 -0.108 0.000 2.277 215 V HA -0.333 3.787 4.120 0.000 0.000 0.253 215 V C 2.662 178.681 176.094 -0.126 0.000 1.067 215 V CA 2.486 64.710 62.300 -0.126 0.000 1.047 215 V CB -0.787 30.939 31.823 -0.163 0.000 0.649 215 V HN 0.570 nan 8.190 nan 0.000 0.447 216 E N -0.401 119.721 120.200 -0.131 0.000 2.031 216 E HA -0.169 4.181 4.350 0.000 0.000 0.193 216 E C 2.288 178.773 176.600 -0.193 0.000 0.994 216 E CA 1.360 57.672 56.400 -0.146 0.000 0.800 216 E CB -0.281 29.341 29.700 -0.130 0.000 0.752 216 E HN 0.455 nan 8.360 nan 0.000 0.447 217 I N 1.295 121.754 120.570 -0.185 0.000 2.194 217 I HA -0.277 3.893 4.170 0.000 0.000 0.246 217 I C 2.578 178.477 176.117 -0.363 0.000 1.093 217 I CA 0.875 62.008 61.300 -0.277 0.000 1.355 217 I CB -1.386 36.546 38.000 -0.113 0.000 1.046 217 I HN 0.146 nan 8.210 nan 0.000 0.413 218 L N 1.409 122.543 121.223 -0.149 0.000 1.955 218 L HA -0.204 4.136 4.340 0.000 0.000 0.213 218 L C 2.850 179.650 176.870 -0.117 0.000 1.072 218 L CA 2.022 56.826 54.840 -0.060 0.000 0.755 218 L CB -0.996 41.038 42.059 -0.042 0.000 0.888 218 L HN 0.200 nan 8.230 nan 0.000 0.432 219 R N -0.224 120.192 120.500 -0.140 0.000 2.113 219 R HA -0.237 4.103 4.340 0.000 0.000 0.244 219 R C 2.084 178.252 176.300 -0.220 0.000 1.142 219 R CA 2.208 58.224 56.100 -0.141 0.000 0.953 219 R CB -0.500 29.719 30.300 -0.136 0.000 0.860 219 R HN 0.618 nan 8.270 nan 0.000 0.438 220 E N -0.693 119.303 120.200 -0.340 0.000 2.114 220 E HA -0.234 4.116 4.350 0.000 0.000 0.199 220 E C 2.005 178.201 176.600 -0.674 0.000 1.008 220 E CA 1.541 57.639 56.400 -0.504 0.000 0.810 220 E CB -0.226 29.140 29.700 -0.557 0.000 0.739 220 E HN 0.604 nan 8.360 nan 0.000 0.456 221 H N -0.069 118.811 119.070 -0.316 0.000 2.395 221 H HA -0.038 4.518 4.556 0.000 0.000 0.299 221 H C 2.253 177.465 175.328 -0.193 0.000 1.070 221 H CA 0.636 56.529 56.048 -0.259 0.000 1.356 221 H CB -0.261 29.482 29.762 -0.031 0.000 1.401 221 H HN 0.067 nan 8.280 nan 0.000 0.524 222 L N 0.430 121.663 121.223 0.017 0.000 2.034 222 L HA -0.219 4.121 4.340 0.000 0.000 0.217 222 L C 2.706 179.654 176.870 0.130 0.000 1.077 222 L CA 2.093 57.018 54.840 0.141 0.000 0.769 222 L CB -1.364 40.736 42.059 0.068 0.000 0.890 222 L HN 0.270 nan 8.230 nan 0.000 0.435 223 T N -2.058 112.461 114.554 -0.059 0.000 2.849 223 T HA -0.228 4.122 4.350 0.000 0.000 0.270 223 T C 1.634 176.350 174.700 0.027 0.000 1.066 223 T CA 0.843 62.915 62.100 -0.047 0.000 1.130 223 T CB -0.284 68.491 68.868 -0.156 0.000 0.864 223 T HN 0.260 nan 8.240 nan 0.000 0.481 224 Y N 0.115 120.379 120.300 -0.059 0.000 2.716 224 Y HA 0.125 4.675 4.550 0.000 0.000 0.302 224 Y C 1.301 177.074 175.900 -0.212 0.000 1.160 224 Y CA -0.313 57.700 58.100 -0.146 0.000 1.362 224 Y CB -1.038 37.301 38.460 -0.202 0.000 0.988 224 Y HN 0.394 nan 8.280 nan 0.000 0.546 225 F N -1.775 118.262 119.950 0.145 0.000 2.732 225 F HA 0.017 4.544 4.527 -0.000 0.000 0.303 225 F C 2.178 178.013 175.800 0.058 0.000 1.110 225 F CA 0.181 58.229 58.000 0.081 0.000 1.355 225 F CB -0.018 39.012 39.000 0.049 0.000 1.081 225 F HN -0.068 nan 8.300 nan 0.000 0.565 226 S N 1.330 117.147 115.700 0.195 0.000 2.500 226 S HA -0.178 4.292 4.470 0.000 0.000 0.210 226 S C 1.002 175.662 174.600 0.099 0.000 1.101 226 S CA 1.069 59.346 58.200 0.128 0.000 1.272 226 S CB -0.629 62.630 63.200 0.098 0.000 1.071 226 S HN 0.447 nan 8.310 nan 0.000 0.397 227 N N 2.861 121.606 118.700 0.075 0.000 2.431 227 N HA 0.291 5.031 4.740 0.000 0.000 0.265 227 N C -2.697 172.843 175.510 0.050 0.000 1.184 227 N CA -0.957 52.124 53.050 0.053 0.000 0.943 227 N CB -0.130 38.379 38.487 0.036 0.000 1.080 227 N HN 0.201 nan 8.380 nan 0.000 0.477 228 P HA 0.294 nan 4.420 nan 0.000 0.275 228 P C -0.351 176.966 177.300 0.028 0.000 1.266 228 P CA -0.297 62.831 63.100 0.046 0.000 0.793 228 P CB 0.677 32.402 31.700 0.042 0.000 1.074 229 Q N 0.000 119.815 119.800 0.024 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 229 Q CB 0.000 28.742 28.738 0.008 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481