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 2z2s_1_C DATA FIRST_RESID 4 DATA SEQUENCE KSDRTDWVAL XRAIRDHRDE AAFAELFQHF APKVKGFLXK SGSVASQAEE DATA SEQUENCE CAQDVXATVW QKAHLFDPSR ASVATWIFTI ARNRRIDGLR KDRQPEPEDL DATA SEQUENCE FWGPDSEPDQ ADVYEXQQEN ARLGRAIARL PEAQRALIER AFFGDXXXXX DATA SEQUENCE LAAETGLPLG TIKSRIRLAL DRLRQH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.542 176.600 -0.097 0.000 0.988 4 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 4 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 5 S N 0.093 115.706 115.700 -0.144 0.000 2.588 5 S HA 0.699 5.169 4.470 0.000 0.000 0.275 5 S C 0.162 174.647 174.600 -0.191 0.000 1.130 5 S CA -0.171 57.941 58.200 -0.147 0.000 0.855 5 S CB 1.528 64.643 63.200 -0.142 0.000 1.116 5 S HN 0.527 nan 8.310 nan 0.000 0.472 6 D N 0.321 120.636 120.400 -0.141 0.000 2.289 6 D HA 0.009 4.649 4.640 0.000 0.000 0.207 6 D C 1.596 177.803 176.300 -0.156 0.000 0.966 6 D CA 0.558 54.479 54.000 -0.131 0.000 0.868 6 D CB 0.211 40.969 40.800 -0.070 0.000 0.943 6 D HN 0.574 nan 8.370 nan 0.000 0.514 7 R N -0.348 120.057 120.500 -0.157 0.000 2.235 7 R HA 0.027 4.367 4.340 0.000 0.000 0.213 7 R C 1.372 177.471 176.300 -0.336 0.000 1.059 7 R CA 0.767 56.787 56.100 -0.133 0.000 0.997 7 R CB 0.139 30.396 30.300 -0.073 0.000 0.884 7 R HN -0.042 nan 8.270 nan 0.000 0.462 8 T N 0.027 114.243 114.554 -0.564 0.000 3.069 8 T HA -0.018 4.332 4.350 0.000 0.000 0.252 8 T C 0.175 174.028 174.700 -1.411 0.000 1.053 8 T CA 0.008 61.371 62.100 -1.228 0.000 0.964 8 T CB 0.135 68.537 68.868 -0.776 0.000 1.005 8 T HN 0.043 nan 8.240 nan 0.000 0.532 9 D N 0.979 120.966 120.400 -0.688 0.000 2.600 9 D HA 0.023 4.663 4.640 0.000 0.000 0.226 9 D C 0.658 176.848 176.300 -0.184 0.000 1.119 9 D CA -0.479 53.284 54.000 -0.395 0.000 1.051 9 D CB -0.365 40.329 40.800 -0.177 0.000 1.106 9 D HN 0.485 nan 8.370 nan 0.000 0.491 10 W N 1.304 122.634 121.300 0.049 0.000 2.275 10 W HA -0.327 4.333 4.660 0.000 0.000 0.321 10 W C 2.279 178.816 176.519 0.030 0.000 1.269 10 W CA 0.209 57.604 57.345 0.083 0.000 1.274 10 W CB -0.543 29.017 29.460 0.167 0.000 1.141 10 W HN 0.150 nan 8.180 nan 0.000 0.493 11 V N 0.784 120.858 119.914 0.267 0.000 2.295 11 V HA -0.320 3.800 4.120 0.000 0.000 0.246 11 V C 2.418 178.601 176.094 0.147 0.000 1.049 11 V CA 2.121 64.547 62.300 0.211 0.000 1.024 11 V CB -1.530 30.424 31.823 0.220 0.000 0.648 11 V HN 0.302 nan 8.190 nan 0.000 0.447 12 A N -0.484 122.397 122.820 0.102 0.000 1.933 12 A HA -0.038 4.282 4.320 0.000 0.000 0.218 12 A C 1.419 179.059 177.584 0.094 0.000 1.175 12 A CA 1.078 53.158 52.037 0.072 0.000 0.628 12 A CB -0.463 18.557 19.000 0.034 0.000 0.814 12 A HN 0.474 nan 8.150 nan 0.000 0.444 16 A N 1.297 124.147 122.820 0.050 0.000 1.902 16 A HA -0.046 4.274 4.320 0.000 0.000 0.217 16 A C 1.838 179.446 177.584 0.040 0.000 1.181 16 A CA 1.288 53.383 52.037 0.097 0.000 0.623 16 A CB -0.385 18.710 19.000 0.159 0.000 0.818 16 A HN 0.253 nan 8.150 nan 0.000 0.443 17 I N -1.215 119.367 120.570 0.019 0.000 2.439 17 I HA -0.177 3.993 4.170 0.000 0.000 0.251 17 I C 2.656 178.629 176.117 -0.241 0.000 1.139 17 I CA 1.231 62.462 61.300 -0.115 0.000 1.438 17 I CB -0.292 37.662 38.000 -0.077 0.000 1.085 17 I HN 0.378 nan 8.210 nan 0.000 0.427 18 R N 1.173 121.580 120.500 -0.155 0.000 2.062 18 R HA -0.163 4.177 4.340 0.000 0.000 0.231 18 R C 1.573 177.747 176.300 -0.209 0.000 1.136 18 R CA 1.968 57.973 56.100 -0.159 0.000 0.948 18 R CB -0.030 30.216 30.300 -0.091 0.000 0.845 18 R HN 0.282 nan 8.270 nan 0.000 0.430 19 D N -1.023 119.208 120.400 -0.282 0.000 2.305 19 D HA -0.041 4.599 4.640 0.000 0.000 0.206 19 D C 0.809 176.739 176.300 -0.617 0.000 0.974 19 D CA 0.926 54.634 54.000 -0.485 0.000 0.871 19 D CB 0.226 40.622 40.800 -0.674 0.000 0.947 19 D HN 0.453 nan 8.370 nan 0.000 0.516 20 H N -0.302 118.751 119.070 -0.028 0.000 3.230 20 H HA 0.241 4.797 4.556 0.000 0.000 0.259 20 H C 0.102 175.444 175.328 0.023 0.000 1.195 20 H CA -0.225 55.825 56.048 0.003 0.000 1.112 20 H CB 0.948 30.728 29.762 0.029 0.000 1.638 20 H HN -0.107 nan 8.280 nan 0.000 0.624 21 R N 1.531 122.039 120.500 0.013 0.000 3.416 21 R HA -0.151 4.189 4.340 0.000 0.000 0.263 21 R C -0.470 176.033 176.300 0.339 0.000 1.053 21 R CA 0.404 56.537 56.100 0.056 0.000 0.705 21 R CB -2.355 28.063 30.300 0.197 0.000 1.124 21 R HN 0.377 nan 8.270 nan 0.000 0.444 22 D N 1.601 122.166 120.400 0.276 0.000 2.441 22 D HA 0.030 4.670 4.640 0.000 0.000 0.243 22 D C 1.117 177.671 176.300 0.422 0.000 1.257 22 D CA 0.094 54.279 54.000 0.309 0.000 1.027 22 D CB 0.290 41.239 40.800 0.248 0.000 1.084 22 D HN 0.339 nan 8.370 nan 0.000 0.514 23 E N 1.982 122.424 120.200 0.404 0.000 2.097 23 E HA -0.268 4.082 4.350 0.000 0.000 0.196 23 E C 1.851 178.636 176.600 0.308 0.000 1.000 23 E CA 1.392 57.994 56.400 0.337 0.000 0.804 23 E CB 0.003 29.787 29.700 0.140 0.000 0.740 23 E HN 0.567 nan 8.360 nan 0.000 0.454 24 A N 1.778 124.733 122.820 0.224 0.000 1.883 24 A HA -0.173 4.147 4.320 0.000 0.000 0.217 24 A C 2.485 180.202 177.584 0.222 0.000 1.186 24 A CA 1.936 54.080 52.037 0.179 0.000 0.624 24 A CB -0.796 18.283 19.000 0.131 0.000 0.822 24 A HN 0.313 nan 8.150 nan 0.000 0.444 25 A N -1.184 121.793 122.820 0.262 0.000 1.883 25 A HA -0.118 4.202 4.320 0.000 0.000 0.217 25 A C 2.068 179.860 177.584 0.348 0.000 1.186 25 A CA 1.813 54.018 52.037 0.279 0.000 0.624 25 A CB -0.789 18.375 19.000 0.272 0.000 0.822 25 A HN 0.732 nan 8.150 nan 0.000 0.444 26 F N 1.026 121.161 119.950 0.309 0.000 2.095 26 F HA -0.097 4.430 4.527 0.000 0.000 0.298 26 F C 2.515 178.485 175.800 0.282 0.000 1.104 26 F CA 1.194 59.400 58.000 0.343 0.000 1.232 26 F CB -0.567 38.677 39.000 0.407 0.000 0.987 26 F HN 0.243 nan 8.300 nan 0.000 0.475 27 A N 0.005 122.904 122.820 0.132 0.000 1.972 27 A HA -0.163 4.157 4.320 0.000 0.000 0.219 27 A C 2.161 179.801 177.584 0.094 0.000 1.169 27 A CA 1.684 53.743 52.037 0.038 0.000 0.635 27 A CB -0.683 18.369 19.000 0.085 0.000 0.810 27 A HN 0.450 nan 8.150 nan 0.000 0.446 28 E N 0.004 120.298 120.200 0.157 0.000 2.077 28 E HA -0.142 4.208 4.350 0.000 0.000 0.193 28 E C 2.073 178.840 176.600 0.279 0.000 0.989 28 E CA 0.996 57.531 56.400 0.226 0.000 0.800 28 E CB -0.398 29.455 29.700 0.255 0.000 0.746 28 E HN 0.679 nan 8.360 nan 0.000 0.452 29 L N -0.257 121.096 121.223 0.217 0.000 2.044 29 L HA -0.127 4.213 4.340 0.000 0.000 0.205 29 L C 2.491 179.373 176.870 0.020 0.000 1.075 29 L CA 0.878 55.803 54.840 0.142 0.000 0.747 29 L CB -0.404 41.746 42.059 0.152 0.000 0.903 29 L HN 0.057 nan 8.230 nan 0.000 0.435 30 F N 0.815 120.582 119.950 -0.305 0.000 2.095 30 F HA -0.344 4.183 4.527 0.000 0.000 0.298 30 F C 2.788 178.506 175.800 -0.138 0.000 1.104 30 F CA 2.095 59.907 58.000 -0.313 0.000 1.232 30 F CB -0.179 38.503 39.000 -0.529 0.000 0.987 30 F HN 0.074 nan 8.300 nan 0.000 0.475 31 Q N -1.307 118.605 119.800 0.187 0.000 2.234 31 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 31 Q C 1.932 177.923 176.000 -0.014 0.000 0.980 31 Q CA 2.045 57.923 55.803 0.125 0.000 0.869 31 Q CB -0.282 28.548 28.738 0.152 0.000 0.912 31 Q HN 0.711 nan 8.270 nan 0.000 0.436 32 H N -1.288 117.678 119.070 -0.173 0.000 2.361 32 H HA 0.055 4.611 4.556 0.000 0.000 0.308 32 H C 1.157 176.174 175.328 -0.518 0.000 1.053 32 H CA 1.569 57.404 56.048 -0.355 0.000 1.377 32 H CB -0.261 29.178 29.762 -0.538 0.000 1.434 32 H HN 0.250 nan 8.280 nan 0.000 0.548 33 F N 0.327 119.991 119.950 -0.478 0.000 2.293 33 F HA 0.106 4.633 4.527 0.000 0.000 0.297 33 F C 2.700 178.227 175.800 -0.456 0.000 1.089 33 F CA 0.591 58.288 58.000 -0.504 0.000 1.377 33 F CB -0.345 38.408 39.000 -0.411 0.000 1.051 33 F HN 0.333 nan 8.300 nan 0.000 0.511 34 A N 1.019 123.590 122.820 -0.415 0.000 1.884 34 A HA -0.201 4.119 4.320 0.000 0.000 0.219 34 A C -0.251 177.133 177.584 -0.334 0.000 1.197 34 A CA 1.993 53.684 52.037 -0.577 0.000 0.637 34 A CB -2.045 16.137 19.000 -1.364 0.000 0.827 34 A HN 0.212 nan 8.150 nan 0.000 0.450 35 P HA -0.097 nan 4.420 nan 0.000 0.220 35 P C 1.184 178.409 177.300 -0.126 0.000 1.148 35 P CA 1.384 64.380 63.100 -0.173 0.000 0.803 35 P CB 0.001 31.604 31.700 -0.162 0.000 0.782 36 K N -0.795 119.506 120.400 -0.165 0.000 2.076 36 K HA -0.001 4.319 4.320 0.000 0.000 0.204 36 K C 1.880 178.497 176.600 0.029 0.000 1.051 36 K CA 0.867 57.106 56.287 -0.080 0.000 0.949 36 K CB -0.642 31.768 32.500 -0.150 0.000 0.726 36 K HN -0.042 nan 8.250 nan 0.000 0.443 37 V N 2.222 122.129 119.914 -0.011 0.000 2.490 37 V HA -0.254 3.866 4.120 0.000 0.000 0.250 37 V C 2.316 178.475 176.094 0.108 0.000 1.061 37 V CA 1.636 63.965 62.300 0.047 0.000 1.064 37 V CB -0.369 31.430 31.823 -0.040 0.000 0.670 37 V HN 0.327 nan 8.190 nan 0.000 0.461 38 K N 0.480 120.900 120.400 0.033 0.000 2.007 38 K HA -0.098 4.222 4.320 0.000 0.000 0.206 38 K C 2.211 178.855 176.600 0.073 0.000 1.047 38 K CA 1.590 57.901 56.287 0.039 0.000 0.937 38 K CB -0.664 31.833 32.500 -0.005 0.000 0.718 38 K HN 0.422 nan 8.250 nan 0.000 0.438 39 G N 0.506 109.346 108.800 0.067 0.000 2.450 39 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 39 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 39 G C 1.319 176.304 174.900 0.141 0.000 1.130 39 G CA 0.680 45.826 45.100 0.076 0.000 0.760 39 G HN 0.396 nan 8.290 nan 0.000 0.557 40 F N 0.973 120.963 119.950 0.066 0.000 2.084 40 F HA 0.215 4.742 4.527 0.000 0.000 0.296 40 F C 1.594 177.488 175.800 0.157 0.000 1.111 40 F CA 0.237 58.315 58.000 0.130 0.000 1.224 40 F CB -0.300 38.748 39.000 0.079 0.000 0.991 40 F HN -0.073 nan 8.300 nan 0.000 0.471 44 S N 0.433 116.193 115.700 0.099 0.000 2.607 44 S HA 0.073 4.543 4.470 0.000 0.000 0.224 44 S C 1.100 175.732 174.600 0.053 0.000 0.969 44 S CA 1.100 59.370 58.200 0.116 0.000 0.927 44 S CB 0.570 63.729 63.200 -0.068 0.000 0.772 44 S HN 0.599 nan 8.310 nan 0.000 0.533 45 G N 0.976 109.787 108.800 0.018 0.000 2.134 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 45 G C 0.024 174.927 174.900 0.005 0.000 0.993 45 G CA -0.056 45.047 45.100 0.005 0.000 0.669 45 G HN 0.432 nan 8.290 nan 0.000 0.519 46 S N -0.648 115.056 115.700 0.007 0.000 2.578 46 S HA 0.648 5.118 4.470 0.000 0.000 0.283 46 S C 0.722 175.326 174.600 0.007 0.000 1.195 46 S CA -0.497 57.710 58.200 0.010 0.000 1.050 46 S CB 2.169 65.380 63.200 0.018 0.000 1.012 46 S HN 0.617 nan 8.310 nan 0.000 0.511 47 V N 3.366 123.284 119.914 0.007 0.000 2.614 47 V HA 0.195 4.315 4.120 0.000 0.000 0.291 47 V C 1.534 177.634 176.094 0.009 0.000 1.049 47 V CA 0.182 62.486 62.300 0.006 0.000 1.038 47 V CB 0.631 32.457 31.823 0.006 0.000 0.980 47 V HN 1.122 nan 8.190 nan 0.000 0.481 48 A N 4.522 127.347 122.820 0.008 0.000 1.882 48 A HA -0.275 4.045 4.320 0.000 0.000 0.220 48 A C 2.452 180.045 177.584 0.015 0.000 1.253 48 A CA 3.094 55.137 52.037 0.011 0.000 0.664 48 A CB -1.238 17.767 19.000 0.008 0.000 0.838 48 A HN 1.258 nan 8.150 nan 0.000 0.460 49 S N -1.461 114.248 115.700 0.014 0.000 2.374 49 S HA -0.271 4.199 4.470 0.000 0.000 0.227 49 S C 1.857 176.468 174.600 0.019 0.000 1.037 49 S CA 1.694 59.904 58.200 0.017 0.000 1.024 49 S CB -0.496 62.712 63.200 0.014 0.000 0.861 49 S HN 0.576 nan 8.310 nan 0.000 0.456 50 Q N 0.954 120.764 119.800 0.017 0.000 2.311 50 Q HA 0.293 4.633 4.340 0.000 0.000 0.203 50 Q C 2.467 178.480 176.000 0.023 0.000 0.954 50 Q CA 1.188 57.002 55.803 0.019 0.000 0.885 50 Q CB -0.745 28.002 28.738 0.015 0.000 0.963 50 Q HN 0.740 nan 8.270 nan 0.000 0.471 51 A N 0.853 123.688 122.820 0.024 0.000 1.854 51 A HA -0.191 4.129 4.320 0.000 0.000 0.214 51 A C 2.039 179.640 177.584 0.028 0.000 1.192 51 A CA 1.553 53.607 52.037 0.029 0.000 0.611 51 A CB -0.505 18.512 19.000 0.029 0.000 0.832 51 A HN 0.412 nan 8.150 nan 0.000 0.442 52 E N 0.050 120.266 120.200 0.027 0.000 2.118 52 E HA -0.290 4.060 4.350 0.000 0.000 0.195 52 E C 1.898 178.525 176.600 0.045 0.000 0.992 52 E CA 1.690 58.110 56.400 0.033 0.000 0.804 52 E CB -0.161 29.561 29.700 0.037 0.000 0.741 52 E HN 0.732 nan 8.360 nan 0.000 0.458 53 E N -0.097 120.126 120.200 0.039 0.000 2.051 53 E HA -0.216 4.134 4.350 0.000 0.000 0.192 53 E C 2.000 178.625 176.600 0.040 0.000 0.991 53 E CA 1.686 58.111 56.400 0.040 0.000 0.799 53 E CB -0.640 29.077 29.700 0.029 0.000 0.748 53 E HN 0.340 nan 8.360 nan 0.000 0.449 54 C N -0.064 119.254 119.300 0.031 0.000 2.457 54 C HA 0.199 4.659 4.460 0.000 0.000 0.278 54 C C 2.770 177.772 174.990 0.020 0.000 1.309 54 C CA 0.773 59.805 59.018 0.023 0.000 1.735 54 C CB -1.295 26.458 27.740 0.021 0.000 1.992 54 C HN 0.671 nan 8.230 nan 0.000 0.493 55 A N 0.173 123.004 122.820 0.018 0.000 1.849 55 A HA -0.299 4.021 4.320 0.000 0.000 0.217 55 A C 2.005 179.602 177.584 0.022 0.000 1.202 55 A CA 2.122 54.150 52.037 -0.015 0.000 0.629 55 A CB -0.968 18.005 19.000 -0.045 0.000 0.834 55 A HN 0.766 nan 8.150 nan 0.000 0.447 56 Q N -1.026 118.833 119.800 0.098 0.000 2.112 56 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 56 Q C 1.841 177.948 176.000 0.178 0.000 0.987 56 Q CA 1.836 57.780 55.803 0.235 0.000 0.858 56 Q CB -0.360 28.508 28.738 0.216 0.000 0.905 56 Q HN 0.832 nan 8.270 nan 0.000 0.420 57 D N -0.157 120.301 120.400 0.096 0.000 2.178 57 D HA -0.079 4.561 4.640 0.000 0.000 0.201 57 D C 0.412 176.741 176.300 0.048 0.000 0.980 57 D CA 0.321 54.360 54.000 0.065 0.000 0.842 57 D CB 0.362 41.182 40.800 0.034 0.000 0.948 57 D HN -0.079 nan 8.370 nan 0.000 0.472 61 T N 0.367 114.994 114.554 0.122 0.000 2.904 61 T HA -0.041 4.309 4.350 0.000 0.000 0.267 61 T C 1.825 176.572 174.700 0.078 0.000 1.059 61 T CA 1.753 63.889 62.100 0.061 0.000 1.137 61 T CB -0.173 68.664 68.868 -0.052 0.000 0.879 61 T HN 0.185 nan 8.240 nan 0.000 0.467 62 V N 1.006 120.981 119.914 0.103 0.000 2.332 62 V HA -0.170 3.950 4.120 0.000 0.000 0.248 62 V C 2.061 178.384 176.094 0.382 0.000 1.055 62 V CA 1.445 63.860 62.300 0.191 0.000 1.038 62 V CB -0.546 31.436 31.823 0.264 0.000 0.651 62 V HN 0.688 nan 8.190 nan 0.000 0.450 63 W N 0.578 121.977 121.300 0.166 0.000 2.354 63 W HA -0.201 4.459 4.660 0.000 0.000 0.315 63 W C 2.366 178.925 176.519 0.067 0.000 1.206 63 W CA 2.038 59.401 57.345 0.031 0.000 1.290 63 W CB -0.411 28.866 29.460 -0.305 0.000 1.152 63 W HN 0.290 nan 8.180 nan 0.000 0.489 64 Q N 0.110 120.054 119.800 0.240 0.000 2.050 64 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 64 Q C 1.824 177.902 176.000 0.130 0.000 0.980 64 Q CA 1.671 57.568 55.803 0.157 0.000 0.840 64 Q CB -0.256 28.589 28.738 0.179 0.000 0.898 64 Q HN 0.259 nan 8.270 nan 0.000 0.424 65 K N -0.218 120.266 120.400 0.139 0.000 2.469 65 K HA 0.225 4.545 4.320 0.000 0.000 0.201 65 K C 1.431 178.096 176.600 0.109 0.000 1.028 65 K CA 0.196 56.515 56.287 0.053 0.000 1.170 65 K CB 0.483 33.057 32.500 0.124 0.000 0.874 65 K HN 0.099 nan 8.250 nan 0.000 0.507 66 A N 2.326 125.238 122.820 0.154 0.000 1.997 66 A HA -0.252 4.068 4.320 0.000 0.000 0.221 66 A C 2.025 179.576 177.584 -0.055 0.000 1.172 66 A CA 1.835 53.920 52.037 0.081 0.000 0.645 66 A CB -0.825 18.135 19.000 -0.066 0.000 0.813 66 A HN 0.558 nan 8.150 nan 0.000 0.454 67 H N -0.790 118.237 119.070 -0.072 0.000 2.423 67 H HA 0.049 4.605 4.556 0.000 0.000 0.297 67 H C 1.621 176.903 175.328 -0.076 0.000 1.075 67 H CA 1.265 57.238 56.048 -0.125 0.000 1.342 67 H CB -0.826 28.794 29.762 -0.236 0.000 1.395 67 H HN 0.472 nan 8.280 nan 0.000 0.530 68 L N 0.295 121.222 121.223 -0.493 0.000 2.633 68 L HA 0.002 4.342 4.340 0.000 0.000 0.235 68 L C 0.515 177.290 176.870 -0.157 0.000 1.163 68 L CA -0.042 54.714 54.840 -0.141 0.000 0.859 68 L CB -0.504 41.560 42.059 0.007 0.000 0.973 68 L HN 0.048 nan 8.230 nan 0.000 0.451 69 F N 1.449 121.020 119.950 -0.631 0.000 2.420 69 F HA 0.239 4.766 4.527 0.000 0.000 0.352 69 F C 0.150 175.704 175.800 -0.409 0.000 1.108 69 F CA -0.963 56.436 58.000 -1.002 0.000 1.162 69 F CB 0.540 38.669 39.000 -1.452 0.000 1.118 69 F HN -0.173 nan 8.300 nan 0.000 0.510 70 D N 8.882 128.588 120.400 -1.157 0.000 2.464 70 D HA 0.284 4.924 4.640 0.000 0.000 0.243 70 D C -1.905 173.796 176.300 -0.998 0.000 1.104 70 D CA -2.437 51.123 54.000 -0.734 0.000 0.883 70 D CB 1.605 42.311 40.800 -0.157 0.000 1.050 70 D HN 0.294 nan 8.370 nan 0.000 0.524 71 P HA -0.129 nan 4.420 nan 0.000 0.229 71 P C 0.840 177.994 177.300 -0.242 0.000 1.150 71 P CA 0.645 63.437 63.100 -0.513 0.000 0.765 71 P CB 0.223 31.823 31.700 -0.166 0.000 0.783 72 S N -1.321 114.241 115.700 -0.230 0.000 2.524 72 S HA 0.152 4.622 4.470 0.000 0.000 0.216 72 S C 1.806 176.374 174.600 -0.054 0.000 0.987 72 S CA -0.193 57.945 58.200 -0.104 0.000 0.909 72 S CB -0.315 62.845 63.200 -0.068 0.000 0.781 72 S HN 0.116 nan 8.310 nan 0.000 0.521 73 R N 0.732 121.183 120.500 -0.083 0.000 2.437 73 R HA 0.615 4.955 4.340 0.000 0.000 0.257 73 R C 0.006 176.302 176.300 -0.008 0.000 0.927 73 R CA 0.527 56.610 56.100 -0.028 0.000 1.078 73 R CB 1.141 31.436 30.300 -0.009 0.000 1.161 73 R HN 0.448 nan 8.270 nan 0.000 0.529 74 A N 0.232 123.038 122.820 -0.024 0.000 2.569 74 A HA 0.365 4.685 4.320 0.000 0.000 0.292 74 A C -0.694 176.995 177.584 0.175 0.000 1.032 74 A CA -0.788 51.300 52.037 0.085 0.000 0.669 74 A CB 0.792 19.885 19.000 0.155 0.000 1.290 74 A HN 0.110 nan 8.150 nan 0.000 0.422 75 S N -0.041 115.787 115.700 0.214 0.000 2.645 75 S HA 0.474 4.944 4.470 0.000 0.000 0.266 75 S C 1.136 175.940 174.600 0.340 0.000 1.258 75 S CA 0.049 58.407 58.200 0.263 0.000 0.990 75 S CB 0.990 64.299 63.200 0.183 0.000 0.967 75 S HN 1.373 nan 8.310 nan 0.000 0.556 76 V N 1.445 121.494 119.914 0.225 0.000 2.343 76 V HA -0.138 3.982 4.120 0.000 0.000 0.247 76 V C 2.937 178.919 176.094 -0.186 0.000 1.051 76 V CA 2.230 64.477 62.300 -0.090 0.000 1.036 76 V CB -1.764 29.914 31.823 -0.241 0.000 0.654 76 V HN 1.015 nan 8.190 nan 0.000 0.451 77 A N -0.633 122.083 122.820 -0.172 0.000 1.972 77 A HA -0.208 4.112 4.320 0.000 0.000 0.219 77 A C 2.388 179.940 177.584 -0.054 0.000 1.169 77 A CA 2.380 54.283 52.037 -0.223 0.000 0.635 77 A CB -0.782 18.273 19.000 0.091 0.000 0.810 77 A HN 0.492 nan 8.150 nan 0.000 0.446 78 T N -1.834 112.768 114.554 0.080 0.000 2.770 78 T HA -0.152 4.198 4.350 0.000 0.000 0.263 78 T C 1.462 176.299 174.700 0.229 0.000 1.039 78 T CA 1.429 63.626 62.100 0.162 0.000 1.142 78 T CB -0.314 68.660 68.868 0.177 0.000 0.868 78 T HN 0.735 nan 8.240 nan 0.000 0.435 79 W N 1.875 123.207 121.300 0.053 0.000 2.317 79 W HA -0.117 4.543 4.660 0.000 0.000 0.318 79 W C 1.830 178.300 176.519 -0.082 0.000 1.227 79 W CA 0.883 58.256 57.345 0.047 0.000 1.269 79 W CB -0.774 28.794 29.460 0.180 0.000 1.155 79 W HN 0.209 nan 8.180 nan 0.000 0.484 80 I N -0.141 120.336 120.570 -0.156 0.000 2.264 80 I HA -0.324 3.846 4.170 0.000 0.000 0.248 80 I C 2.445 178.366 176.117 -0.328 0.000 1.111 80 I CA 1.592 62.647 61.300 -0.410 0.000 1.382 80 I CB -0.805 36.886 38.000 -0.516 0.000 1.060 80 I HN 0.017 nan 8.210 nan 0.000 0.418 81 F N 1.731 121.485 119.950 -0.326 0.000 2.102 81 F HA -0.240 4.287 4.527 0.000 0.000 0.298 81 F C 2.524 178.187 175.800 -0.228 0.000 1.105 81 F CA 2.044 59.842 58.000 -0.337 0.000 1.239 81 F CB -1.046 37.749 39.000 -0.342 0.000 0.991 81 F HN -0.087 nan 8.300 nan 0.000 0.474 82 T N 1.723 115.979 114.554 -0.498 0.000 2.685 82 T HA -0.242 4.108 4.350 0.000 0.000 0.268 82 T C 2.121 176.536 174.700 -0.475 0.000 1.034 82 T CA 2.261 64.075 62.100 -0.476 0.000 1.149 82 T CB -0.503 68.259 68.868 -0.176 0.000 0.860 82 T HN 0.350 nan 8.240 nan 0.000 0.449 83 I N 0.543 120.811 120.570 -0.503 0.000 2.500 83 I HA -0.021 4.149 4.170 0.000 0.000 0.252 83 I C 2.799 178.724 176.117 -0.321 0.000 1.142 83 I CA 0.628 61.671 61.300 -0.429 0.000 1.451 83 I CB -0.421 37.252 38.000 -0.544 0.000 1.093 83 I HN 0.183 nan 8.210 nan 0.000 0.430 84 A N 2.268 124.886 122.820 -0.335 0.000 1.855 84 A HA -0.225 4.095 4.320 0.000 0.000 0.215 84 A C 2.323 179.803 177.584 -0.173 0.000 1.191 84 A CA 1.980 53.897 52.037 -0.199 0.000 0.613 84 A CB -0.547 18.375 19.000 -0.129 0.000 0.829 84 A HN 0.481 nan 8.150 nan 0.000 0.442 85 R N -0.102 120.196 120.500 -0.338 0.000 2.148 85 R HA 0.004 4.344 4.340 0.000 0.000 0.227 85 R C 0.697 176.895 176.300 -0.170 0.000 1.103 85 R CA 1.615 57.575 56.100 -0.233 0.000 0.983 85 R CB -0.767 29.290 30.300 -0.405 0.000 0.874 85 R HN 0.325 nan 8.270 nan 0.000 0.451 86 N N 1.493 120.070 118.700 -0.206 0.000 2.485 86 N HA -0.027 4.713 4.740 0.000 0.000 0.199 86 N C -0.313 175.141 175.510 -0.093 0.000 1.236 86 N CA 0.273 53.242 53.050 -0.136 0.000 0.852 86 N CB -0.108 38.292 38.487 -0.145 0.000 1.018 86 N HN 0.493 nan 8.380 nan 0.000 0.457 87 R N -0.390 120.062 120.500 -0.080 0.000 2.652 87 R HA 0.288 4.628 4.340 0.000 0.000 0.272 87 R C 0.475 176.756 176.300 -0.031 0.000 1.162 87 R CA -0.736 55.335 56.100 -0.049 0.000 1.199 87 R CB 0.837 31.116 30.300 -0.035 0.000 1.166 87 R HN -0.111 nan 8.270 nan 0.000 0.597 88 R N 1.186 121.675 120.500 -0.019 0.000 2.401 88 R HA 0.153 4.493 4.340 0.000 0.000 0.299 88 R C -0.815 175.481 176.300 -0.007 0.000 1.064 88 R CA 0.022 56.115 56.100 -0.012 0.000 1.000 88 R CB 0.243 30.539 30.300 -0.007 0.000 0.973 88 R HN 0.675 nan 8.270 nan 0.000 0.438 89 I N 4.166 124.732 120.570 -0.007 0.000 2.466 89 I HA 0.108 4.278 4.170 0.000 0.000 0.279 89 I C 1.346 177.462 176.117 -0.002 0.000 1.033 89 I CA -0.099 61.200 61.300 -0.003 0.000 1.123 89 I CB 1.599 39.598 38.000 -0.002 0.000 1.237 89 I HN 0.825 nan 8.210 nan 0.000 0.460 90 D N 4.437 124.837 120.400 -0.000 0.000 2.218 90 D HA -0.218 4.422 4.640 0.000 0.000 0.194 90 D C 1.884 178.184 176.300 -0.001 0.000 1.007 90 D CA 1.928 55.928 54.000 -0.000 0.000 0.879 90 D CB -0.267 40.533 40.800 0.001 0.000 0.918 90 D HN 0.768 nan 8.370 nan 0.000 0.449 91 G N -1.575 107.225 108.800 -0.000 0.000 2.985 91 G HA2 0.387 4.347 3.960 0.000 0.000 0.209 91 G HA3 0.387 4.347 3.960 0.000 0.000 0.209 91 G C 1.361 176.260 174.900 -0.002 0.000 1.165 91 G CA 0.493 45.593 45.100 -0.001 0.000 0.776 91 G HN 0.536 nan 8.290 nan 0.000 0.541 92 L N -1.339 119.882 121.223 -0.003 0.000 2.806 92 L HA 0.416 4.756 4.340 0.000 0.000 0.242 92 L C 1.106 177.972 176.870 -0.006 0.000 1.068 92 L CA -0.104 54.733 54.840 -0.005 0.000 0.923 92 L CB 0.432 42.487 42.059 -0.007 0.000 1.364 92 L HN 0.104 nan 8.230 nan 0.000 0.511 93 R N -0.081 120.415 120.500 -0.006 0.000 2.766 93 R HA 0.356 4.696 4.340 0.000 0.000 0.270 93 R C -0.412 175.885 176.300 -0.005 0.000 1.035 93 R CA -0.865 55.231 56.100 -0.007 0.000 0.911 93 R CB 1.023 31.317 30.300 -0.010 0.000 1.243 93 R HN -0.178 nan 8.270 nan 0.000 0.460 94 K N -0.560 119.838 120.400 -0.004 0.000 2.353 94 K HA 0.252 4.572 4.320 0.000 0.000 0.195 94 K C -0.445 176.153 176.600 -0.003 0.000 1.031 94 K CA 0.197 56.483 56.287 -0.003 0.000 1.079 94 K CB 0.586 33.085 32.500 -0.002 0.000 0.857 94 K HN 0.520 nan 8.250 nan 0.000 0.535 95 D N 0.319 120.716 120.400 -0.005 0.000 3.816 95 D HA 0.261 4.901 4.640 0.000 0.000 0.272 95 D C -0.470 175.823 176.300 -0.012 0.000 1.509 95 D CA -0.652 53.344 54.000 -0.007 0.000 1.003 95 D CB 1.284 42.081 40.800 -0.004 0.000 1.333 95 D HN -0.106 nan 8.370 nan 0.000 0.648 96 R N 0.673 121.164 120.500 -0.016 0.000 2.574 96 R HA 0.247 4.587 4.340 0.000 0.000 0.266 96 R C 0.271 176.556 176.300 -0.026 0.000 1.157 96 R CA -0.350 55.735 56.100 -0.026 0.000 1.187 96 R CB 0.486 30.767 30.300 -0.032 0.000 1.179 96 R HN 0.321 nan 8.270 nan 0.000 0.600 97 Q N 1.555 121.333 119.800 -0.036 0.000 2.314 97 Q HA 0.169 4.509 4.340 0.000 0.000 0.258 97 Q C -2.196 173.789 176.000 -0.025 0.000 0.954 97 Q CA -1.649 54.135 55.803 -0.031 0.000 0.890 97 Q CB 0.861 29.573 28.738 -0.042 0.000 1.210 97 Q HN 0.170 nan 8.270 nan 0.000 0.410 98 P HA -0.049 nan 4.420 nan 0.000 0.262 98 P C -1.500 175.794 177.300 -0.011 0.000 1.199 98 P CA 0.405 63.498 63.100 -0.011 0.000 0.763 98 P CB 0.263 31.958 31.700 -0.008 0.000 0.790 99 E N 4.559 124.755 120.200 -0.007 0.000 2.207 99 E HA 0.570 4.920 4.350 0.000 0.000 0.270 99 E C -2.118 174.485 176.600 0.005 0.000 0.927 99 E CA -2.372 54.026 56.400 -0.003 0.000 0.799 99 E CB 0.236 29.934 29.700 -0.003 0.000 1.172 99 E HN 0.287 nan 8.360 nan 0.000 0.404 100 P HA -0.028 nan 4.420 nan 0.000 0.268 100 P C -0.345 176.958 177.300 0.005 0.000 1.208 100 P CA -0.081 63.021 63.100 0.003 0.000 0.777 100 P CB 0.583 32.285 31.700 0.003 0.000 0.875 101 E N 0.704 120.900 120.200 -0.008 0.000 2.604 101 E HA -0.083 4.268 4.350 0.000 0.000 0.267 101 E C -0.243 176.345 176.600 -0.020 0.000 0.970 101 E CA 0.486 56.876 56.400 -0.017 0.000 0.956 101 E CB 0.189 29.865 29.700 -0.041 0.000 0.939 101 E HN 0.345 nan 8.360 nan 0.000 0.465 102 D N 3.401 123.796 120.400 -0.009 0.000 2.317 102 D HA 0.203 4.843 4.640 0.000 0.000 0.252 102 D C -0.376 175.819 176.300 -0.175 0.000 1.174 102 D CA 0.138 54.142 54.000 0.007 0.000 0.866 102 D CB 0.544 41.436 40.800 0.153 0.000 1.127 102 D HN 0.225 nan 8.370 nan 0.000 0.467 103 L N 3.714 124.836 121.223 -0.168 0.000 2.333 103 L HA 0.538 4.878 4.340 0.000 0.000 0.280 103 L C -0.659 176.065 176.870 -0.243 0.000 1.004 103 L CA -0.996 53.632 54.840 -0.353 0.000 0.820 103 L CB 0.717 42.628 42.059 -0.247 0.000 1.247 103 L HN 0.280 nan 8.230 nan 0.000 0.416 104 F N -0.366 119.519 119.950 -0.108 0.000 2.711 104 F HA 0.623 5.150 4.527 0.000 0.000 0.313 104 F C -1.505 174.219 175.800 -0.127 0.000 1.141 104 F CA -1.860 56.105 58.000 -0.057 0.000 0.941 104 F CB 0.675 39.718 39.000 0.072 0.000 1.349 104 F HN 0.185 nan 8.300 nan 0.000 0.464 105 W N 1.395 122.897 121.300 0.338 0.000 2.315 105 W HA 0.658 5.318 4.660 0.000 0.000 0.316 105 W C 0.600 177.310 176.519 0.318 0.000 1.211 105 W CA -0.197 57.287 57.345 0.233 0.000 1.201 105 W CB 1.346 30.836 29.460 0.050 0.000 1.184 105 W HN 0.864 nan 8.180 nan 0.000 0.544 106 G N 2.894 111.979 108.800 0.475 0.000 2.562 106 G HA2 0.241 4.201 3.960 0.000 0.000 0.275 106 G HA3 0.241 4.201 3.960 0.000 0.000 0.275 106 G C -1.395 173.621 174.900 0.193 0.000 1.196 106 G CA -1.063 44.219 45.100 0.304 0.000 0.908 106 G HN 0.357 nan 8.290 nan 0.000 0.524 107 P HA -0.075 nan 4.420 nan 0.000 0.226 107 P C 1.223 178.567 177.300 0.072 0.000 1.146 107 P CA 1.776 64.898 63.100 0.037 0.000 0.773 107 P CB -0.236 31.455 31.700 -0.016 0.000 0.772 108 D N -0.087 120.387 120.400 0.124 0.000 2.123 108 D HA -0.032 4.608 4.640 0.000 0.000 0.196 108 D C 1.551 177.954 176.300 0.173 0.000 0.992 108 D CA 1.906 55.994 54.000 0.146 0.000 0.833 108 D CB -0.406 40.503 40.800 0.180 0.000 0.954 108 D HN 0.479 nan 8.370 nan 0.000 0.455 109 S N -1.866 113.973 115.700 0.231 0.000 2.998 109 S HA 0.682 5.152 4.470 0.000 0.000 0.321 109 S C -0.346 174.260 174.600 0.010 0.000 1.171 109 S CA 0.126 58.410 58.200 0.140 0.000 0.882 109 S CB 1.909 65.204 63.200 0.159 0.000 1.301 109 S HN 0.482 nan 8.310 nan 0.000 0.629 110 E N 0.108 120.149 120.200 -0.266 0.000 2.407 110 E HA 0.509 4.859 4.350 0.000 0.000 0.279 110 E C -3.045 172.810 176.600 -1.242 0.000 1.012 110 E CA -1.763 54.241 56.400 -0.660 0.000 0.800 110 E CB 2.240 31.711 29.700 -0.382 0.000 1.276 110 E HN 0.456 nan 8.360 nan 0.000 0.452 111 P HA 0.134 nan 4.420 nan 0.000 0.274 111 P C -0.755 176.201 177.300 -0.573 0.000 1.246 111 P CA -0.199 62.137 63.100 -1.273 0.000 0.795 111 P CB 0.532 31.680 31.700 -0.919 0.000 1.006 112 D N 0.204 120.406 120.400 -0.329 0.000 2.425 112 D HA 0.189 4.829 4.640 0.000 0.000 0.247 112 D C 1.801 178.023 176.300 -0.130 0.000 1.147 112 D CA 0.587 54.480 54.000 -0.178 0.000 0.879 112 D CB 0.772 41.520 40.800 -0.087 0.000 1.179 112 D HN 0.379 nan 8.370 nan 0.000 0.456 113 Q N 3.145 122.884 119.800 -0.102 0.000 2.118 113 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 113 Q C 2.168 178.173 176.000 0.008 0.000 0.998 113 Q CA 2.817 58.586 55.803 -0.056 0.000 0.872 113 Q CB -1.188 27.519 28.738 -0.052 0.000 0.925 113 Q HN 0.701 nan 8.270 nan 0.000 0.414 114 A N 1.259 124.088 122.820 0.015 0.000 1.883 114 A HA -0.241 4.079 4.320 0.000 0.000 0.217 114 A C 2.081 179.720 177.584 0.091 0.000 1.186 114 A CA 1.847 53.935 52.037 0.086 0.000 0.624 114 A CB -0.576 18.455 19.000 0.053 0.000 0.822 114 A HN 0.665 nan 8.150 nan 0.000 0.444 115 D N -0.354 120.059 120.400 0.022 0.000 2.149 115 D HA -0.116 4.524 4.640 0.000 0.000 0.198 115 D C 2.077 178.370 176.300 -0.010 0.000 0.990 115 D CA 1.519 55.522 54.000 0.004 0.000 0.839 115 D CB -0.282 40.510 40.800 -0.013 0.000 0.948 115 D HN 0.237 nan 8.370 nan 0.000 0.460 116 V N 0.624 120.526 119.914 -0.020 0.000 2.307 116 V HA -0.252 3.868 4.120 0.000 0.000 0.245 116 V C 2.239 178.345 176.094 0.020 0.000 1.045 116 V CA 1.318 63.603 62.300 -0.025 0.000 1.024 116 V CB -0.678 31.116 31.823 -0.048 0.000 0.651 116 V HN 0.183 nan 8.190 nan 0.000 0.449 117 Y N 1.430 121.710 120.300 -0.032 0.000 2.207 117 Y HA -0.124 4.426 4.550 0.000 0.000 0.287 117 Y C 1.531 177.427 175.900 -0.006 0.000 1.156 117 Y CA 1.323 59.413 58.100 -0.017 0.000 1.182 117 Y CB -0.135 38.312 38.460 -0.021 0.000 0.979 117 Y HN 0.364 nan 8.280 nan 0.000 0.521 121 Q N 1.209 120.875 119.800 -0.224 0.000 2.016 121 Q HA -0.088 4.253 4.340 0.000 0.000 0.200 121 Q C 1.504 177.432 176.000 -0.120 0.000 0.978 121 Q CA 1.201 56.866 55.803 -0.230 0.000 0.833 121 Q CB 0.187 28.683 28.738 -0.404 0.000 0.895 121 Q HN 0.265 nan 8.270 nan 0.000 0.427 122 E N 0.832 120.971 120.200 -0.103 0.000 2.153 122 E HA -0.151 4.199 4.350 0.000 0.000 0.194 122 E C 1.670 178.252 176.600 -0.030 0.000 0.988 122 E CA 0.818 57.185 56.400 -0.054 0.000 0.811 122 E CB -0.400 29.276 29.700 -0.040 0.000 0.746 122 E HN 0.345 nan 8.360 nan 0.000 0.466 123 N N 0.298 118.983 118.700 -0.026 0.000 2.188 123 N HA -0.113 4.627 4.740 0.000 0.000 0.184 123 N C 1.571 177.083 175.510 0.004 0.000 1.018 123 N CA 1.428 54.478 53.050 0.000 0.000 0.858 123 N CB -0.041 38.459 38.487 0.022 0.000 0.989 123 N HN 0.122 nan 8.380 nan 0.000 0.426 124 A N 0.401 123.218 122.820 -0.005 0.000 2.014 124 A HA -0.074 4.246 4.320 0.000 0.000 0.218 124 A C 2.123 179.706 177.584 -0.001 0.000 1.163 124 A CA 1.076 53.116 52.037 0.005 0.000 0.652 124 A CB -0.541 18.458 19.000 -0.001 0.000 0.808 124 A HN 0.397 nan 8.150 nan 0.000 0.449 125 R N -0.541 119.951 120.500 -0.012 0.000 2.075 125 R HA -0.104 4.236 4.340 0.000 0.000 0.232 125 R C 1.990 178.287 176.300 -0.004 0.000 1.126 125 R CA 1.692 57.786 56.100 -0.009 0.000 0.963 125 R CB -0.449 29.842 30.300 -0.015 0.000 0.858 125 R HN 0.399 nan 8.270 nan 0.000 0.435 126 L N 0.807 122.028 121.223 -0.005 0.000 2.046 126 L HA 0.056 4.396 4.340 0.000 0.000 0.208 126 L C 2.133 178.997 176.870 -0.009 0.000 1.077 126 L CA 2.387 57.224 54.840 -0.006 0.000 0.747 126 L CB -1.171 40.883 42.059 -0.009 0.000 0.896 126 L HN 0.301 nan 8.230 nan 0.000 0.432 127 G N -0.758 108.040 108.800 -0.004 0.000 2.491 127 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 127 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 127 G C 1.775 176.677 174.900 0.003 0.000 1.180 127 G CA 1.011 46.111 45.100 -0.001 0.000 0.774 127 G HN 0.364 nan 8.290 nan 0.000 0.562 128 R N 0.604 121.107 120.500 0.006 0.000 2.080 128 R HA 0.025 4.365 4.340 0.000 0.000 0.236 128 R C 3.036 179.339 176.300 0.006 0.000 1.137 128 R CA 1.759 57.864 56.100 0.008 0.000 0.943 128 R CB -0.764 29.541 30.300 0.007 0.000 0.846 128 R HN 0.316 nan 8.270 nan 0.000 0.431 129 A N 0.763 123.586 122.820 0.004 0.000 1.892 129 A HA -0.186 4.134 4.320 0.000 0.000 0.218 129 A C 2.090 179.677 177.584 0.006 0.000 1.188 129 A CA 1.634 53.674 52.037 0.006 0.000 0.631 129 A CB -0.671 18.332 19.000 0.006 0.000 0.822 129 A HN 0.254 nan 8.150 nan 0.000 0.447 130 I N -0.150 120.419 120.570 -0.000 0.000 2.208 130 I HA -0.285 3.885 4.170 0.000 0.000 0.245 130 I C 2.917 179.037 176.117 0.005 0.000 1.097 130 I CA 1.615 62.913 61.300 -0.003 0.000 1.363 130 I CB -1.504 36.481 38.000 -0.024 0.000 1.051 130 I HN 0.396 nan 8.210 nan 0.000 0.413 131 A N 0.813 123.636 122.820 0.006 0.000 1.930 131 A HA -0.115 4.205 4.320 0.000 0.000 0.217 131 A C 1.736 179.327 177.584 0.011 0.000 1.175 131 A CA 0.825 52.868 52.037 0.011 0.000 0.627 131 A CB -0.357 18.651 19.000 0.012 0.000 0.815 131 A HN 0.360 nan 8.150 nan 0.000 0.443 132 R N -0.156 120.350 120.500 0.010 0.000 4.071 132 R HA 0.500 4.840 4.340 0.000 0.000 0.220 132 R C -1.470 174.837 176.300 0.012 0.000 1.614 132 R CA -0.012 56.094 56.100 0.010 0.000 1.505 132 R CB -0.256 30.050 30.300 0.009 0.000 1.384 132 R HN 0.322 nan 8.270 nan 0.000 0.758 133 L N 1.266 122.497 121.223 0.013 0.000 2.401 133 L HA 0.476 4.816 4.340 0.000 0.000 0.266 133 L C -2.208 174.671 176.870 0.015 0.000 0.991 133 L CA -2.369 52.480 54.840 0.016 0.000 0.818 133 L CB 2.488 44.559 42.059 0.020 0.000 1.321 133 L HN 0.120 nan 8.230 nan 0.000 0.413 134 P HA 0.099 nan 4.420 nan 0.000 0.266 134 P C 0.647 177.955 177.300 0.013 0.000 1.195 134 P CA 0.129 63.236 63.100 0.012 0.000 0.768 134 P CB 0.635 32.342 31.700 0.012 0.000 0.838 135 E N 2.105 122.311 120.200 0.009 0.000 2.339 135 E HA -0.249 4.101 4.350 0.000 0.000 0.201 135 E C 1.852 178.458 176.600 0.010 0.000 1.015 135 E CA 1.955 58.360 56.400 0.007 0.000 0.841 135 E CB -1.009 28.691 29.700 0.001 0.000 0.754 135 E HN 0.579 nan 8.360 nan 0.000 0.508 136 A N -0.571 122.257 122.820 0.013 0.000 1.878 136 A HA 0.217 4.537 4.320 0.000 0.000 0.213 136 A C 2.636 180.234 177.584 0.024 0.000 1.192 136 A CA 2.262 54.308 52.037 0.015 0.000 0.619 136 A CB -0.659 18.349 19.000 0.013 0.000 0.837 136 A HN 0.753 nan 8.150 nan 0.000 0.446 137 Q N -0.267 119.549 119.800 0.027 0.000 2.172 137 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 137 Q C 2.165 178.193 176.000 0.046 0.000 0.964 137 Q CA 1.567 57.391 55.803 0.036 0.000 0.855 137 Q CB -0.722 28.035 28.738 0.031 0.000 0.918 137 Q HN 0.737 nan 8.270 nan 0.000 0.444 138 R N -0.466 120.058 120.500 0.040 0.000 2.115 138 R HA 0.015 4.355 4.340 0.000 0.000 0.230 138 R C 2.455 178.794 176.300 0.066 0.000 1.111 138 R CA 1.309 57.438 56.100 0.048 0.000 0.976 138 R CB -0.350 29.970 30.300 0.033 0.000 0.870 138 R HN 0.554 nan 8.270 nan 0.000 0.445 139 A N 0.961 123.810 122.820 0.049 0.000 1.854 139 A HA -0.062 4.258 4.320 0.000 0.000 0.214 139 A C 2.746 180.377 177.584 0.079 0.000 1.192 139 A CA 1.647 53.714 52.037 0.049 0.000 0.611 139 A CB -1.271 17.743 19.000 0.022 0.000 0.832 139 A HN 0.326 nan 8.150 nan 0.000 0.442 140 L N -0.018 121.246 121.223 0.068 0.000 2.034 140 L HA -0.218 4.122 4.340 0.000 0.000 0.217 140 L C 2.654 179.594 176.870 0.117 0.000 1.077 140 L CA 2.864 57.749 54.840 0.075 0.000 0.769 140 L CB -1.854 40.241 42.059 0.060 0.000 0.890 140 L HN 0.565 nan 8.230 nan 0.000 0.435 141 I N -1.136 119.521 120.570 0.145 0.000 2.113 141 I HA -0.293 3.877 4.170 0.000 0.000 0.238 141 I C 2.681 178.998 176.117 0.333 0.000 1.070 141 I CA 1.789 63.227 61.300 0.231 0.000 1.332 141 I CB -0.683 37.435 38.000 0.195 0.000 1.044 141 I HN 0.549 nan 8.210 nan 0.000 0.402 142 E N 0.807 121.195 120.200 0.312 0.000 2.065 142 E HA -0.293 4.057 4.350 0.000 0.000 0.201 142 E C 2.339 179.271 176.600 0.554 0.000 1.016 142 E CA 1.453 58.161 56.400 0.514 0.000 0.818 142 E CB -0.245 29.634 29.700 0.299 0.000 0.749 142 E HN 0.379 nan 8.360 nan 0.000 0.453 143 R N 0.066 120.732 120.500 0.276 0.000 2.139 143 R HA -0.191 4.149 4.340 0.000 0.000 0.243 143 R C 2.294 178.705 176.300 0.185 0.000 1.145 143 R CA 1.172 57.390 56.100 0.197 0.000 0.976 143 R CB -0.267 30.093 30.300 0.099 0.000 0.866 143 R HN 0.158 nan 8.270 nan 0.000 0.449 144 A N 0.110 123.027 122.820 0.163 0.000 1.872 144 A HA -0.089 4.231 4.320 0.000 0.000 0.214 144 A C 1.633 179.175 177.584 -0.070 0.000 1.187 144 A CA 0.963 53.008 52.037 0.014 0.000 0.614 144 A CB -0.413 18.557 19.000 -0.050 0.000 0.826 144 A HN 0.242 nan 8.150 nan 0.000 0.442 145 F N -1.753 118.215 119.950 0.031 0.000 2.811 145 F HA 0.188 4.715 4.527 0.000 0.000 0.301 145 F C 0.575 176.166 175.800 -0.349 0.000 1.151 145 F CA 0.361 58.296 58.000 -0.108 0.000 1.412 145 F CB -0.005 38.874 39.000 -0.201 0.000 1.113 145 F HN 0.163 nan 8.300 nan 0.000 0.579 146 F N -0.604 119.420 119.950 0.123 0.000 2.708 146 F HA 0.376 4.903 4.527 0.000 0.000 0.300 146 F C 1.547 177.346 175.800 -0.002 0.000 1.118 146 F CA -0.057 57.945 58.000 0.005 0.000 1.307 146 F CB 0.268 39.239 39.000 -0.048 0.000 0.986 146 F HN -0.002 nan 8.300 nan 0.000 0.522 147 G N 0.318 109.171 108.800 0.089 0.000 2.168 147 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 147 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 147 G C -0.150 174.778 174.900 0.047 0.000 0.977 147 G CA 0.397 45.526 45.100 0.049 0.000 0.659 147 G HN 0.610 nan 8.290 nan 0.000 0.533 155 A N -0.276 122.573 122.820 0.047 0.000 1.975 155 A HA 0.542 4.862 4.320 0.000 0.000 0.215 155 A C 2.438 180.041 177.584 0.031 0.000 1.170 155 A CA 2.280 54.341 52.037 0.040 0.000 0.656 155 A CB -0.421 18.601 19.000 0.035 0.000 0.821 155 A HN 2.000 nan 8.150 nan 0.000 0.449 156 A N -0.748 122.088 122.820 0.028 0.000 1.935 156 A HA 0.282 4.602 4.320 0.000 0.000 0.214 156 A C 2.063 179.660 177.584 0.022 0.000 1.178 156 A CA 1.828 53.878 52.037 0.022 0.000 0.640 156 A CB -0.577 18.434 19.000 0.017 0.000 0.825 156 A HN 0.592 nan 8.150 nan 0.000 0.447 157 E N -0.714 119.501 120.200 0.025 0.000 2.065 157 E HA 0.334 4.684 4.350 0.000 0.000 0.191 157 E C 1.230 177.847 176.600 0.029 0.000 0.960 157 E CA 1.190 57.605 56.400 0.025 0.000 0.824 157 E CB -1.289 28.426 29.700 0.025 0.000 0.793 157 E HN 0.762 nan 8.360 nan 0.000 0.459 158 T N 0.743 115.320 114.554 0.038 0.000 2.743 158 T HA 0.570 4.920 4.350 0.000 0.000 0.292 158 T C 0.523 175.247 174.700 0.039 0.000 0.972 158 T CA -0.145 61.980 62.100 0.042 0.000 0.967 158 T CB 0.785 69.687 68.868 0.056 0.000 0.926 158 T HN 0.541 nan 8.240 nan 0.000 0.459 159 G N 2.729 111.548 108.800 0.032 0.000 2.360 159 G HA2 0.551 4.511 3.960 0.000 0.000 0.279 159 G HA3 0.551 4.511 3.960 0.000 0.000 0.279 159 G C -0.405 174.512 174.900 0.029 0.000 1.189 159 G CA -0.150 44.966 45.100 0.028 0.000 0.941 159 G HN 0.755 nan 8.290 nan 0.000 0.445 160 L N 3.564 124.805 121.223 0.031 0.000 2.371 160 L HA 0.422 4.762 4.340 0.000 0.000 0.262 160 L C -1.502 175.382 176.870 0.023 0.000 1.006 160 L CA -2.147 52.710 54.840 0.028 0.000 0.818 160 L CB 3.432 45.512 42.059 0.035 0.000 1.354 160 L HN 0.354 nan 8.230 nan 0.000 0.415 161 P HA -0.015 nan 4.420 nan 0.000 0.269 161 P C 1.151 178.461 177.300 0.016 0.000 1.376 161 P CA 0.298 63.407 63.100 0.014 0.000 0.775 161 P CB 0.000 31.705 31.700 0.009 0.000 1.345 162 L N -1.099 120.138 121.223 0.023 0.000 2.263 162 L HA -0.155 4.185 4.340 0.000 0.000 0.216 162 L C 2.603 179.487 176.870 0.025 0.000 1.111 162 L CA 1.549 56.406 54.840 0.028 0.000 0.773 162 L CB -1.622 40.462 42.059 0.042 0.000 0.906 162 L HN 0.124 nan 8.230 nan 0.000 0.439 163 G N 0.402 109.214 108.800 0.021 0.000 2.459 163 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 163 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 163 G C 1.568 176.476 174.900 0.014 0.000 1.183 163 G CA 1.426 46.537 45.100 0.017 0.000 0.776 163 G HN 0.357 nan 8.290 nan 0.000 0.552 164 T N 1.456 116.016 114.554 0.010 0.000 2.684 164 T HA -0.074 4.276 4.350 0.000 0.000 0.267 164 T C 2.381 177.084 174.700 0.005 0.000 1.036 164 T CA 1.173 63.276 62.100 0.005 0.000 1.148 164 T CB -0.190 68.678 68.868 -0.000 0.000 0.863 164 T HN 0.239 nan 8.240 nan 0.000 0.436 165 I N 0.983 121.558 120.570 0.007 0.000 2.226 165 I HA -0.165 4.005 4.170 0.000 0.000 0.245 165 I C 2.720 178.847 176.117 0.017 0.000 1.100 165 I CA 1.261 62.567 61.300 0.010 0.000 1.374 165 I CB -0.393 37.616 38.000 0.016 0.000 1.057 165 I HN 0.240 nan 8.210 nan 0.000 0.413 166 K N 0.668 121.080 120.400 0.021 0.000 2.063 166 K HA -0.231 4.089 4.320 0.000 0.000 0.208 166 K C 2.354 178.965 176.600 0.018 0.000 1.048 166 K CA 1.899 58.200 56.287 0.024 0.000 0.928 166 K CB -0.097 32.418 32.500 0.025 0.000 0.713 166 K HN 0.083 nan 8.250 nan 0.000 0.442 167 S N 0.194 115.903 115.700 0.014 0.000 2.356 167 S HA -0.095 4.375 4.470 0.000 0.000 0.223 167 S C 2.021 176.628 174.600 0.011 0.000 1.032 167 S CA 0.864 59.071 58.200 0.012 0.000 1.005 167 S CB -0.147 63.058 63.200 0.009 0.000 0.867 167 S HN 0.301 nan 8.310 nan 0.000 0.449 168 R N 0.682 121.187 120.500 0.008 0.000 2.073 168 R HA 0.002 4.342 4.340 0.000 0.000 0.234 168 R C 2.291 178.599 176.300 0.013 0.000 1.134 168 R CA 1.518 57.622 56.100 0.007 0.000 0.952 168 R CB -1.053 29.245 30.300 -0.004 0.000 0.850 168 R HN 0.520 nan 8.270 nan 0.000 0.433 169 I N 0.131 120.710 120.570 0.016 0.000 2.163 169 I HA -0.318 3.852 4.170 0.000 0.000 0.243 169 I C 2.809 178.938 176.117 0.019 0.000 1.085 169 I CA 1.310 62.623 61.300 0.021 0.000 1.347 169 I CB -0.386 37.629 38.000 0.025 0.000 1.044 169 I HN 0.174 nan 8.210 nan 0.000 0.408 170 R N 0.845 121.355 120.500 0.017 0.000 2.091 170 R HA -0.197 4.143 4.340 0.000 0.000 0.238 170 R C 2.408 178.716 176.300 0.014 0.000 1.136 170 R CA 1.437 57.545 56.100 0.013 0.000 0.959 170 R CB -0.188 30.119 30.300 0.012 0.000 0.856 170 R HN 0.288 nan 8.270 nan 0.000 0.437 171 L N 0.397 121.631 121.223 0.018 0.000 2.056 171 L HA -0.054 4.286 4.340 0.000 0.000 0.207 171 L C 2.198 179.089 176.870 0.035 0.000 1.078 171 L CA 2.155 57.009 54.840 0.023 0.000 0.749 171 L CB -1.159 40.912 42.059 0.020 0.000 0.901 171 L HN 0.313 nan 8.230 nan 0.000 0.433 172 A N -0.624 122.220 122.820 0.040 0.000 1.968 172 A HA -0.146 4.174 4.320 0.000 0.000 0.217 172 A C 2.305 179.935 177.584 0.078 0.000 1.169 172 A CA 1.050 53.129 52.037 0.070 0.000 0.638 172 A CB -0.459 18.576 19.000 0.059 0.000 0.812 172 A HN 0.455 nan 8.150 nan 0.000 0.446 173 L N -0.779 120.466 121.223 0.036 0.000 2.056 173 L HA -0.198 4.142 4.340 0.000 0.000 0.207 173 L C 2.331 179.193 176.870 -0.014 0.000 1.078 173 L CA 1.822 56.663 54.840 0.003 0.000 0.749 173 L CB -0.363 41.691 42.059 -0.007 0.000 0.901 173 L HN 0.414 nan 8.230 nan 0.000 0.433 174 D N -0.720 119.682 120.400 0.003 0.000 2.104 174 D HA -0.198 4.442 4.640 0.000 0.000 0.194 174 D C 2.299 178.602 176.300 0.005 0.000 0.994 174 D CA 1.095 55.094 54.000 -0.002 0.000 0.830 174 D CB 0.193 40.998 40.800 0.009 0.000 0.959 174 D HN 0.016 nan 8.370 nan 0.000 0.452 175 R N 0.373 120.902 120.500 0.047 0.000 2.097 175 R HA -0.151 4.189 4.340 0.000 0.000 0.236 175 R C 2.570 178.893 176.300 0.039 0.000 1.135 175 R CA 0.719 56.876 56.100 0.096 0.000 0.934 175 R CB -1.582 28.828 30.300 0.184 0.000 0.846 175 R HN 0.350 nan 8.270 nan 0.000 0.431 176 L N 0.888 122.077 121.223 -0.056 0.000 2.089 176 L HA -0.327 4.013 4.340 0.000 0.000 0.213 176 L C 3.016 179.671 176.870 -0.358 0.000 1.079 176 L CA 2.464 56.984 54.840 -0.532 0.000 0.758 176 L CB -0.344 41.387 42.059 -0.548 0.000 0.891 176 L HN 0.273 nan 8.230 nan 0.000 0.433 177 R N -0.699 119.690 120.500 -0.185 0.000 2.092 177 R HA -0.203 4.137 4.340 0.000 0.000 0.226 177 R C 2.296 178.537 176.300 -0.097 0.000 1.140 177 R CA 2.603 58.617 56.100 -0.143 0.000 0.910 177 R CB -1.919 28.326 30.300 -0.093 0.000 0.822 177 R HN 0.545 nan 8.270 nan 0.000 0.433 178 Q N 0.932 120.707 119.800 -0.043 0.000 2.207 178 Q HA -0.246 4.094 4.340 0.000 0.000 0.215 178 Q C 1.692 177.686 176.000 -0.009 0.000 1.006 178 Q CA 2.526 58.321 55.803 -0.014 0.000 0.903 178 Q CB -1.285 27.467 28.738 0.023 0.000 0.947 178 Q HN 0.983 nan 8.270 nan 0.000 0.414 179 H N 0.000 119.018 119.070 -0.087 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 179 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496