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 1znz_1_A DATA FIRST_RESID 20 DATA SEQUENCE VGRVVVLSGP SAVGKSTVVR CLRERIPNLH FSVSATTRAP RPGEVDGVDY DATA SEQUENCE HFIDPTRFQQ LIDQGELLEW AEIHGGLHRS GTLAQPVRAA AATGVPVLIE DATA SEQUENCE VDLAGARAIK KTMPEAVTVF LAPPSWQDLQ ARLIGRGTET ADVIQRRLDT DATA SEQUENCE ARIELAAQGD FDKVVVNRRL ESACAELVSL LVG 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.102 176.094 0.013 0.000 1.182 20 V CA 0.000 62.305 62.300 0.008 0.000 1.235 20 V CB 0.000 31.827 31.823 0.007 0.000 1.184 21 G N 3.216 112.025 108.800 0.016 0.000 2.483 21 G HA2 0.468 4.430 3.960 0.003 0.000 0.248 21 G HA3 0.468 4.430 3.960 0.003 0.000 0.248 21 G C -0.105 174.812 174.900 0.028 0.000 1.248 21 G CA -0.431 44.684 45.100 0.024 0.000 0.838 21 G HN 0.663 nan 8.290 nan 0.000 0.566 22 R N 0.246 120.766 120.500 0.033 0.000 2.490 22 R HA 0.281 4.622 4.340 0.003 0.000 0.280 22 R C -0.621 175.706 176.300 0.045 0.000 1.077 22 R CA -0.432 55.689 56.100 0.035 0.000 1.065 22 R CB 1.451 31.772 30.300 0.035 0.000 1.003 22 R HN 0.250 nan 8.270 nan 0.000 0.470 23 V N 3.910 123.850 119.914 0.044 0.000 2.347 23 V HA 0.273 4.394 4.120 0.003 0.000 0.280 23 V C -0.080 176.046 176.094 0.053 0.000 1.021 23 V CA -0.646 61.684 62.300 0.051 0.000 0.847 23 V CB 1.669 33.517 31.823 0.042 0.000 0.990 23 V HN 0.430 nan 8.190 nan 0.000 0.444 24 V N 5.637 125.590 119.914 0.065 0.000 2.540 24 V HA 0.486 4.608 4.120 0.003 0.000 0.302 24 V C -0.295 175.849 176.094 0.083 0.000 1.035 24 V CA -0.619 61.725 62.300 0.073 0.000 0.873 24 V CB 2.268 34.134 31.823 0.072 0.000 0.992 24 V HN 0.601 nan 8.190 nan 0.000 0.428 25 V N 6.037 126.007 119.914 0.094 0.000 2.334 25 V HA 0.411 4.533 4.120 0.003 0.000 0.281 25 V C -0.153 176.026 176.094 0.142 0.000 1.016 25 V CA -0.455 61.909 62.300 0.107 0.000 0.832 25 V CB 1.587 33.468 31.823 0.098 0.000 0.999 25 V HN 0.645 nan 8.190 nan 0.000 0.439 26 L N 4.296 125.589 121.223 0.118 0.000 2.264 26 L HA 0.696 5.038 4.340 0.003 0.000 0.289 26 L C 0.060 176.968 176.870 0.062 0.000 1.044 26 L CA 0.538 55.429 54.840 0.084 0.000 0.807 26 L CB 1.597 43.694 42.059 0.064 0.000 1.192 26 L HN 0.818 nan 8.230 nan 0.000 0.425 27 S N 2.378 118.078 115.700 0.001 0.000 2.776 27 S HA 0.999 5.471 4.470 0.003 0.000 0.292 27 S C -0.423 173.929 174.600 -0.414 0.000 1.187 27 S CA 0.184 58.331 58.200 -0.088 0.000 0.834 27 S CB 1.981 65.239 63.200 0.097 0.000 1.199 27 S HN 1.015 nan 8.310 nan 0.000 0.514 28 G N 0.753 109.225 108.800 -0.546 0.000 2.344 28 G HA2 0.351 4.313 3.960 0.003 0.000 0.282 28 G HA3 0.351 4.313 3.960 0.003 0.000 0.282 28 G C -3.470 171.115 174.900 -0.525 0.000 1.281 28 G CA -0.642 43.818 45.100 -1.067 0.000 0.877 28 G HN 0.583 nan 8.290 nan 0.000 0.494 29 P HA 0.167 nan 4.420 nan 0.000 0.264 29 P C 1.080 178.333 177.300 -0.079 0.000 1.193 29 P CA 0.708 63.744 63.100 -0.108 0.000 0.763 29 P CB 1.197 32.873 31.700 -0.040 0.000 0.810 30 S N 2.792 118.481 115.700 -0.019 0.000 2.428 30 S HA -0.097 4.375 4.470 0.003 0.000 0.230 30 S C 1.677 176.275 174.600 -0.003 0.000 1.014 30 S CA 0.809 59.006 58.200 -0.005 0.000 0.957 30 S CB -0.845 62.369 63.200 0.024 0.000 0.784 30 S HN 0.437 nan 8.310 nan 0.000 0.499 31 A N 0.658 123.476 122.820 -0.003 0.000 2.238 31 A HA 0.499 4.821 4.320 0.003 0.000 0.208 31 A C 0.591 178.162 177.584 -0.022 0.000 1.177 31 A CA 0.057 52.092 52.037 -0.005 0.000 0.804 31 A CB -0.099 18.901 19.000 0.000 0.000 0.823 31 A HN 0.388 nan 8.150 nan 0.000 0.482 32 V N 0.724 120.616 119.914 -0.038 0.000 2.326 32 V HA 0.492 4.614 4.120 0.003 0.000 0.281 32 V C 0.797 176.860 176.094 -0.052 0.000 1.015 32 V CA -0.567 61.701 62.300 -0.052 0.000 0.823 32 V CB 0.913 32.692 31.823 -0.073 0.000 1.009 32 V HN 0.392 nan 8.190 nan 0.000 0.436 33 G N 3.379 112.156 108.800 -0.037 0.000 2.398 33 G HA2 0.291 4.252 3.960 0.003 0.000 0.246 33 G HA3 0.291 4.252 3.960 0.003 0.000 0.246 33 G C 0.338 175.211 174.900 -0.045 0.000 1.289 33 G CA -0.192 44.889 45.100 -0.030 0.000 0.869 33 G HN 0.787 nan 8.290 nan 0.000 0.543 34 K N 0.954 121.327 120.400 -0.045 0.000 2.438 34 K HA 0.080 4.402 4.320 0.003 0.000 0.205 34 K C 2.222 178.779 176.600 -0.072 0.000 1.033 34 K CA 0.361 56.612 56.287 -0.060 0.000 1.089 34 K CB 0.794 33.259 32.500 -0.060 0.000 0.857 34 K HN 0.543 nan 8.250 nan 0.000 0.522 35 S N -0.554 115.108 115.700 -0.065 0.000 2.402 35 S HA -0.140 4.332 4.470 0.003 0.000 0.229 35 S C 1.868 176.404 174.600 -0.108 0.000 1.021 35 S CA 1.527 59.672 58.200 -0.091 0.000 0.974 35 S CB -0.280 62.886 63.200 -0.056 0.000 0.800 35 S HN 0.098 nan 8.310 nan 0.000 0.484 36 T N 2.052 116.558 114.554 -0.080 0.000 2.777 36 T HA 0.004 4.356 4.350 0.003 0.000 0.266 36 T C 1.856 176.504 174.700 -0.086 0.000 1.040 36 T CA 1.405 63.460 62.100 -0.075 0.000 1.141 36 T CB -0.515 68.319 68.868 -0.056 0.000 0.868 36 T HN 0.295 nan 8.240 nan 0.000 0.444 37 V N 1.187 121.050 119.914 -0.085 0.000 2.295 37 V HA -0.154 3.968 4.120 0.003 0.000 0.246 37 V C 2.643 178.668 176.094 -0.116 0.000 1.049 37 V CA 1.377 63.627 62.300 -0.084 0.000 1.024 37 V CB -0.712 31.069 31.823 -0.071 0.000 0.648 37 V HN 0.301 nan 8.190 nan 0.000 0.447 38 V N -0.209 119.606 119.914 -0.166 0.000 2.282 38 V HA -0.322 3.800 4.120 0.003 0.000 0.249 38 V C 2.605 178.533 176.094 -0.275 0.000 1.057 38 V CA 2.446 64.574 62.300 -0.286 0.000 1.032 38 V CB -0.793 30.742 31.823 -0.480 0.000 0.645 38 V HN 0.460 nan 8.190 nan 0.000 0.447 39 R N -0.915 119.457 120.500 -0.213 0.000 2.081 39 R HA -0.184 4.158 4.340 0.003 0.000 0.235 39 R C 2.359 178.588 176.300 -0.117 0.000 1.131 39 R CA 2.069 58.070 56.100 -0.165 0.000 0.960 39 R CB -0.574 29.654 30.300 -0.120 0.000 0.856 39 R HN 0.549 nan 8.270 nan 0.000 0.436 40 C N 0.483 119.725 119.300 -0.097 0.000 2.429 40 C HA -0.064 4.398 4.460 0.003 0.000 0.277 40 C C 2.640 177.592 174.990 -0.064 0.000 1.262 40 C CA 0.482 59.459 59.018 -0.068 0.000 1.733 40 C CB -0.911 26.796 27.740 -0.056 0.000 2.010 40 C HN 0.485 nan 8.230 nan 0.000 0.483 41 L N 0.194 121.370 121.223 -0.078 0.000 2.083 41 L HA -0.151 4.191 4.340 0.003 0.000 0.209 41 L C 2.815 179.652 176.870 -0.055 0.000 1.083 41 L CA 1.510 56.315 54.840 -0.059 0.000 0.752 41 L CB -0.653 41.368 42.059 -0.063 0.000 0.899 41 L HN 0.379 nan 8.230 nan 0.000 0.433 42 R N -0.163 120.286 120.500 -0.085 0.000 2.148 42 R HA -0.123 4.219 4.340 0.003 0.000 0.223 42 R C 1.996 178.272 176.300 -0.041 0.000 1.088 42 R CA 0.877 56.937 56.100 -0.067 0.000 0.985 42 R CB -0.064 30.170 30.300 -0.111 0.000 0.880 42 R HN 0.453 nan 8.270 nan 0.000 0.451 43 E N 0.088 120.261 120.200 -0.045 0.000 2.170 43 E HA -0.079 4.272 4.350 0.003 0.000 0.191 43 E C 1.934 178.522 176.600 -0.020 0.000 0.981 43 E CA 0.688 57.069 56.400 -0.030 0.000 0.830 43 E CB 0.227 29.907 29.700 -0.034 0.000 0.775 43 E HN 0.175 nan 8.360 nan 0.000 0.470 44 R N 0.114 120.602 120.500 -0.020 0.000 2.093 44 R HA 0.117 4.459 4.340 0.003 0.000 0.224 44 R C 0.487 176.784 176.300 -0.004 0.000 1.101 44 R CA 0.667 56.760 56.100 -0.012 0.000 0.979 44 R CB 0.278 30.570 30.300 -0.013 0.000 0.877 44 R HN 0.046 nan 8.270 nan 0.000 0.441 45 I N 1.772 122.340 120.570 -0.002 0.000 2.388 45 I HA 0.188 4.360 4.170 0.003 0.000 0.281 45 I C -1.883 174.242 176.117 0.013 0.000 1.046 45 I CA -2.196 59.110 61.300 0.009 0.000 1.187 45 I CB 1.929 39.938 38.000 0.016 0.000 1.351 45 I HN -0.139 nan 8.210 nan 0.000 0.472 46 P HA -0.165 nan 4.420 nan 0.000 0.217 46 P C 0.685 178.001 177.300 0.027 0.000 1.148 46 P CA 1.342 64.451 63.100 0.015 0.000 0.828 46 P CB 0.027 31.735 31.700 0.013 0.000 0.783 47 N N -1.145 117.576 118.700 0.035 0.000 2.275 47 N HA 0.040 4.781 4.740 0.003 0.000 0.236 47 N C -0.083 175.472 175.510 0.074 0.000 1.154 47 N CA -0.340 52.739 53.050 0.049 0.000 0.866 47 N CB -0.428 38.083 38.487 0.039 0.000 1.093 47 N HN 0.019 nan 8.380 nan 0.000 0.515 48 L N 2.360 123.626 121.223 0.070 0.000 2.513 48 L HA 0.084 4.426 4.340 0.003 0.000 0.272 48 L C -0.191 176.767 176.870 0.146 0.000 1.187 48 L CA 0.198 55.095 54.840 0.094 0.000 0.895 48 L CB -0.108 41.988 42.059 0.062 0.000 1.147 48 L HN 0.268 nan 8.230 nan 0.000 0.483 49 H N 5.239 124.354 119.070 0.075 0.000 2.741 49 H HA 0.238 4.795 4.556 0.003 0.000 0.282 49 H C -1.085 174.324 175.328 0.134 0.000 1.122 49 H CA -0.504 55.594 56.048 0.083 0.000 1.293 49 H CB 0.145 29.934 29.762 0.044 0.000 1.415 49 H HN 0.515 nan 8.280 nan 0.000 0.472 50 F N 4.477 124.187 119.950 -0.401 0.000 2.444 50 F HA 0.195 4.724 4.527 0.003 0.000 0.360 50 F C 0.465 175.901 175.800 -0.608 0.000 1.106 50 F CA -0.248 57.530 58.000 -0.370 0.000 1.170 50 F CB 0.321 39.191 39.000 -0.217 0.000 1.113 50 F HN 0.488 nan 8.300 nan 0.000 0.521 51 S N 4.854 120.017 115.700 -0.895 0.000 2.673 51 S HA 0.098 4.570 4.470 0.003 0.000 0.308 51 S C -0.295 173.877 174.600 -0.713 0.000 1.246 51 S CA -0.505 57.298 58.200 -0.662 0.000 1.077 51 S CB -0.218 62.738 63.200 -0.407 0.000 0.814 51 S HN 0.433 nan 8.310 nan 0.000 0.503 52 V N 6.886 126.571 119.914 -0.381 0.000 2.353 52 V HA 0.201 4.323 4.120 0.003 0.000 0.264 52 V C 0.591 176.579 176.094 -0.176 0.000 1.049 52 V CA -0.504 61.592 62.300 -0.339 0.000 0.896 52 V CB 0.705 32.355 31.823 -0.288 0.000 1.025 52 V HN 0.911 nan 8.190 nan 0.000 0.475 53 S N 3.764 119.305 115.700 -0.266 0.000 2.572 53 S HA 0.510 4.982 4.470 0.003 0.000 0.279 53 S C 0.620 175.318 174.600 0.163 0.000 1.341 53 S CA -0.160 58.028 58.200 -0.019 0.000 1.043 53 S CB 1.049 64.271 63.200 0.037 0.000 0.887 53 S HN 0.995 nan 8.310 nan 0.000 0.516 54 A N 2.005 124.977 122.820 0.254 0.000 2.322 54 A HA 0.671 4.992 4.320 0.003 0.000 0.269 54 A C 0.381 178.168 177.584 0.338 0.000 1.094 54 A CA -0.314 51.908 52.037 0.308 0.000 0.807 54 A CB 0.680 19.857 19.000 0.295 0.000 1.047 54 A HN 0.698 nan 8.150 nan 0.000 0.487 55 T N -1.244 113.402 114.554 0.152 0.000 2.853 55 T HA 0.484 4.836 4.350 0.003 0.000 0.311 55 T C 0.493 175.131 174.700 -0.103 0.000 1.307 55 T CA 0.331 62.384 62.100 -0.078 0.000 1.019 55 T CB 1.312 69.951 68.868 -0.381 0.000 1.264 55 T HN 1.242 nan 8.240 nan 0.000 0.497 56 T N 0.040 114.457 114.554 -0.229 0.000 3.092 56 T HA 0.279 4.631 4.350 0.003 0.000 0.258 56 T C 0.722 175.308 174.700 -0.191 0.000 1.031 56 T CA -0.422 61.590 62.100 -0.146 0.000 0.925 56 T CB -0.245 68.519 68.868 -0.173 0.000 1.036 56 T HN 0.772 nan 8.240 nan 0.000 0.544 57 R N 1.039 121.266 120.500 -0.454 0.000 2.649 57 R HA 0.748 5.089 4.340 0.003 0.000 0.270 57 R C 0.079 176.292 176.300 -0.146 0.000 1.105 57 R CA -0.530 55.289 56.100 -0.469 0.000 1.193 57 R CB 0.310 30.037 30.300 -0.955 0.000 1.120 57 R HN 0.094 nan 8.270 nan 0.000 0.561 58 A N 1.854 124.589 122.820 -0.143 0.000 2.322 58 A HA 0.433 4.755 4.320 0.003 0.000 0.269 58 A C -2.115 175.294 177.584 -0.292 0.000 1.094 58 A CA -1.878 50.059 52.037 -0.166 0.000 0.807 58 A CB -0.124 18.792 19.000 -0.141 0.000 1.047 58 A HN 0.665 nan 8.150 nan 0.000 0.487 59 P HA 0.146 nan 4.420 nan 0.000 0.265 59 P C -0.519 176.602 177.300 -0.299 0.000 1.193 59 P CA 0.322 62.950 63.100 -0.786 0.000 0.765 59 P CB 0.346 31.499 31.700 -0.912 0.000 0.823 60 R N 4.069 124.481 120.500 -0.147 0.000 2.459 60 R HA 0.359 4.700 4.340 0.003 0.000 0.281 60 R C -2.116 174.143 176.300 -0.069 0.000 1.050 60 R CA -1.851 54.208 56.100 -0.068 0.000 1.055 60 R CB -0.536 29.765 30.300 0.001 0.000 1.045 60 R HN 0.358 nan 8.270 nan 0.000 0.495 61 P HA -0.094 nan 4.420 nan 0.000 0.263 61 P C 0.596 177.893 177.300 -0.005 0.000 1.175 61 P CA 1.250 64.330 63.100 -0.033 0.000 0.761 61 P CB 0.494 32.179 31.700 -0.025 0.000 0.794 62 G N 1.712 110.512 108.800 -0.000 0.000 2.225 62 G HA2 -0.240 3.722 3.960 0.003 0.000 0.254 62 G HA3 -0.240 3.722 3.960 0.003 0.000 0.254 62 G C -0.019 174.908 174.900 0.045 0.000 0.988 62 G CA -0.284 44.828 45.100 0.021 0.000 0.625 62 G HN 0.571 nan 8.290 nan 0.000 0.527 63 E N 0.354 120.583 120.200 0.049 0.000 2.200 63 E HA 0.490 4.842 4.350 0.003 0.000 0.283 63 E C -0.246 176.430 176.600 0.127 0.000 1.015 63 E CA -0.565 55.914 56.400 0.132 0.000 0.819 63 E CB 2.143 31.973 29.700 0.216 0.000 1.081 63 E HN 0.116 nan 8.360 nan 0.000 0.397 64 V N 3.459 123.474 119.914 0.168 0.000 2.370 64 V HA 0.035 4.157 4.120 0.003 0.000 0.279 64 V C 0.027 176.265 176.094 0.241 0.000 1.029 64 V CA -0.766 61.620 62.300 0.143 0.000 0.870 64 V CB 1.386 33.258 31.823 0.082 0.000 0.984 64 V HN 0.682 nan 8.190 nan 0.000 0.451 65 D N 3.904 124.472 120.400 0.279 0.000 2.493 65 D HA 0.361 5.003 4.640 0.003 0.000 0.240 65 D C 1.252 177.607 176.300 0.093 0.000 1.142 65 D CA 1.992 56.185 54.000 0.322 0.000 0.872 65 D CB 0.774 41.765 40.800 0.317 0.000 1.173 65 D HN 0.928 nan 8.370 nan 0.000 0.467 66 G N 1.518 110.247 108.800 -0.119 0.000 2.225 66 G HA2 -0.283 3.679 3.960 0.003 0.000 0.254 66 G HA3 -0.283 3.679 3.960 0.003 0.000 0.254 66 G C 0.878 175.632 174.900 -0.243 0.000 0.988 66 G CA 0.371 45.294 45.100 -0.296 0.000 0.625 66 G HN 0.502 nan 8.290 nan 0.000 0.527 67 V N 0.292 120.128 119.914 -0.130 0.000 2.784 67 V HA 0.145 4.267 4.120 0.003 0.000 0.231 67 V C 2.201 178.220 176.094 -0.125 0.000 1.128 67 V CA 1.741 63.994 62.300 -0.079 0.000 1.178 67 V CB -0.333 31.490 31.823 0.000 0.000 0.943 67 V HN 0.267 nan 8.190 nan 0.000 0.500 68 D N -1.467 118.901 120.400 -0.053 0.000 2.137 68 D HA 0.007 4.648 4.640 0.003 0.000 0.202 68 D C -0.052 175.983 176.300 -0.441 0.000 0.970 68 D CA 1.555 55.496 54.000 -0.099 0.000 0.837 68 D CB 0.352 41.248 40.800 0.160 0.000 0.981 68 D HN 0.376 nan 8.370 nan 0.000 0.475 69 Y N -1.385 118.703 120.300 -0.353 0.000 2.655 69 Y HA 0.239 4.791 4.550 0.003 0.000 0.336 69 Y C -0.110 175.349 175.900 -0.734 0.000 1.154 69 Y CA -1.021 56.682 58.100 -0.661 0.000 1.055 69 Y CB 1.446 39.241 38.460 -1.109 0.000 1.295 69 Y HN -0.127 nan 8.280 nan 0.000 0.465 70 H N 1.840 120.755 119.070 -0.259 0.000 2.597 70 H HA 0.279 4.837 4.556 0.003 0.000 0.303 70 H C -1.379 173.820 175.328 -0.215 0.000 1.057 70 H CA -0.488 55.471 56.048 -0.147 0.000 1.261 70 H CB 0.312 30.056 29.762 -0.031 0.000 1.397 70 H HN 0.355 nan 8.280 nan 0.000 0.461 71 F N 5.038 125.103 119.950 0.192 0.000 2.375 71 F HA 0.220 4.749 4.527 0.003 0.000 0.362 71 F C 1.090 176.948 175.800 0.095 0.000 1.129 71 F CA -0.563 57.497 58.000 0.101 0.000 1.154 71 F CB 0.235 39.260 39.000 0.040 0.000 1.205 71 F HN 0.368 nan 8.300 nan 0.000 0.513 72 I N -0.361 120.341 120.570 0.220 0.000 2.957 72 I HA 0.696 4.867 4.170 0.003 0.000 0.310 72 I C -0.855 175.344 176.117 0.136 0.000 1.063 72 I CA -1.244 60.158 61.300 0.170 0.000 1.033 72 I CB 2.126 40.224 38.000 0.163 0.000 1.230 72 I HN 0.356 nan 8.210 nan 0.000 0.447 73 D N 2.680 123.140 120.400 0.101 0.000 2.340 73 D HA 0.428 5.070 4.640 0.003 0.000 0.251 73 D C -2.207 174.137 176.300 0.074 0.000 1.080 73 D CA -2.108 51.931 54.000 0.066 0.000 0.971 73 D CB 0.821 41.647 40.800 0.044 0.000 1.137 73 D HN 0.270 nan 8.370 nan 0.000 0.475 74 P HA -0.160 nan 4.420 nan 0.000 0.216 74 P C 1.181 178.513 177.300 0.055 0.000 1.150 74 P CA 1.637 64.759 63.100 0.037 0.000 0.843 74 P CB 0.020 31.724 31.700 0.008 0.000 0.787 75 T N -1.034 113.541 114.554 0.035 0.000 2.777 75 T HA -0.114 4.238 4.350 0.003 0.000 0.266 75 T C 1.950 176.658 174.700 0.013 0.000 1.040 75 T CA 0.980 63.091 62.100 0.018 0.000 1.141 75 T CB -0.345 68.529 68.868 0.010 0.000 0.868 75 T HN 0.005 nan 8.240 nan 0.000 0.444 76 R N -0.015 120.501 120.500 0.028 0.000 2.073 76 R HA 0.087 4.428 4.340 0.003 0.000 0.229 76 R C 2.166 178.455 176.300 -0.018 0.000 1.120 76 R CA 0.883 56.983 56.100 0.001 0.000 0.967 76 R CB -0.866 29.442 30.300 0.013 0.000 0.862 76 R HN 0.411 nan 8.270 nan 0.000 0.436 77 F N 1.767 121.661 119.950 -0.094 0.000 2.161 77 F HA -0.288 4.240 4.527 0.002 0.000 0.300 77 F C 2.591 178.258 175.800 -0.221 0.000 1.089 77 F CA 1.964 59.877 58.000 -0.146 0.000 1.282 77 F CB -0.014 38.904 39.000 -0.138 0.000 1.010 77 F HN 0.076 nan 8.300 nan 0.000 0.485 78 Q N 0.413 120.206 119.800 -0.012 0.000 2.079 78 Q HA -0.206 4.136 4.340 0.003 0.000 0.200 78 Q C 2.171 178.086 176.000 -0.143 0.000 0.974 78 Q CA 1.837 57.578 55.803 -0.103 0.000 0.840 78 Q CB -0.420 28.287 28.738 -0.051 0.000 0.898 78 Q HN 0.505 nan 8.270 nan 0.000 0.430 79 Q N -0.377 119.358 119.800 -0.108 0.000 2.062 79 Q HA -0.207 4.135 4.340 0.003 0.000 0.209 79 Q C 2.064 177.969 176.000 -0.157 0.000 0.996 79 Q CA 2.034 57.773 55.803 -0.107 0.000 0.859 79 Q CB -0.282 28.406 28.738 -0.083 0.000 0.920 79 Q HN 0.406 nan 8.270 nan 0.000 0.415 80 L N -0.137 120.942 121.223 -0.239 0.000 2.093 80 L HA -0.184 4.158 4.340 0.003 0.000 0.208 80 L C 2.249 178.931 176.870 -0.313 0.000 1.085 80 L CA 0.755 55.416 54.840 -0.299 0.000 0.755 80 L CB -0.370 41.427 42.059 -0.437 0.000 0.904 80 L HN 0.286 nan 8.230 nan 0.000 0.435 81 I N -0.069 120.264 120.570 -0.395 0.000 2.142 81 I HA -0.310 3.861 4.170 0.003 0.000 0.240 81 I C 2.113 178.151 176.117 -0.131 0.000 1.078 81 I CA 1.367 62.474 61.300 -0.322 0.000 1.343 81 I CB -0.403 37.316 38.000 -0.468 0.000 1.046 81 I HN 0.271 nan 8.210 nan 0.000 0.405 82 D N 0.396 120.726 120.400 -0.116 0.000 2.144 82 D HA -0.181 4.461 4.640 0.003 0.000 0.200 82 D C 2.155 178.427 176.300 -0.046 0.000 0.978 82 D CA 1.140 55.106 54.000 -0.056 0.000 0.833 82 D CB -0.267 40.502 40.800 -0.051 0.000 0.961 82 D HN 0.450 nan 8.370 nan 0.000 0.470 83 Q N -0.486 119.273 119.800 -0.069 0.000 2.435 83 Q HA 0.138 4.480 4.340 0.003 0.000 0.207 83 Q C 0.791 176.762 176.000 -0.048 0.000 0.956 83 Q CA 0.592 56.361 55.803 -0.058 0.000 0.917 83 Q CB 0.427 29.121 28.738 -0.073 0.000 0.997 83 Q HN 0.300 nan 8.270 nan 0.000 0.497 84 G N 1.243 110.015 108.800 -0.046 0.000 2.204 84 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 84 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 84 G C 0.171 175.048 174.900 -0.038 0.000 1.062 84 G CA 0.046 45.132 45.100 -0.023 0.000 0.798 84 G HN 0.301 nan 8.290 nan 0.000 0.496 85 E N -0.924 119.230 120.200 -0.076 0.000 2.538 85 E HA 0.195 4.546 4.350 0.003 0.000 0.207 85 E C 0.445 176.985 176.600 -0.101 0.000 1.002 85 E CA -0.116 56.228 56.400 -0.094 0.000 0.952 85 E CB 0.578 30.203 29.700 -0.124 0.000 1.031 85 E HN 0.353 nan 8.360 nan 0.000 0.476 86 L N 1.603 122.784 121.223 -0.069 0.000 2.313 86 L HA 0.310 4.652 4.340 0.003 0.000 0.283 86 L C 1.549 178.460 176.870 0.068 0.000 1.013 86 L CA -0.136 54.703 54.840 -0.002 0.000 0.816 86 L CB 1.441 43.537 42.059 0.061 0.000 1.236 86 L HN 0.013 nan 8.230 nan 0.000 0.419 87 L N 1.864 123.119 121.223 0.053 0.000 2.083 87 L HA -0.156 4.186 4.340 0.003 0.000 0.209 87 L C 0.331 177.245 176.870 0.074 0.000 1.083 87 L CA 1.218 56.087 54.840 0.050 0.000 0.752 87 L CB -0.001 42.076 42.059 0.030 0.000 0.899 87 L HN 0.719 nan 8.230 nan 0.000 0.433 88 E N -1.404 118.868 120.200 0.120 0.000 2.390 88 E HA 0.376 4.727 4.350 0.003 0.000 0.280 88 E C -1.269 175.498 176.600 0.278 0.000 0.992 88 E CA -0.988 55.482 56.400 0.117 0.000 0.790 88 E CB 0.846 30.571 29.700 0.043 0.000 1.248 88 E HN 0.126 nan 8.360 nan 0.000 0.447 89 W N 0.359 121.715 121.300 0.094 0.000 2.988 89 W HA 0.903 5.563 4.660 0.000 0.000 0.355 89 W C -1.757 174.832 176.519 0.117 0.000 1.233 89 W CA -0.884 56.562 57.345 0.169 0.000 1.176 89 W CB 0.676 30.330 29.460 0.323 0.000 1.477 89 W HN 1.070 nan 8.180 nan 0.000 0.582 90 A N 0.518 123.526 122.820 0.314 0.000 2.610 90 A HA 0.521 4.843 4.320 0.003 0.000 0.291 90 A C -1.068 176.638 177.584 0.203 0.000 1.086 90 A CA -0.759 51.284 52.037 0.010 0.000 0.677 90 A CB 1.730 20.696 19.000 -0.058 0.000 1.278 90 A HN 0.469 nan 8.150 nan 0.000 0.414 91 E N 1.162 121.412 120.200 0.083 0.000 2.289 91 E HA 0.344 4.696 4.350 0.003 0.000 0.278 91 E C -0.604 175.948 176.600 -0.080 0.000 1.032 91 E CA -0.169 56.261 56.400 0.050 0.000 0.854 91 E CB 0.961 30.695 29.700 0.056 0.000 1.046 91 E HN 0.407 nan 8.360 nan 0.000 0.409 92 I N 2.194 122.617 120.570 -0.244 0.000 2.354 92 I HA 0.132 4.304 4.170 0.003 0.000 0.292 92 I C 0.615 176.525 176.117 -0.345 0.000 0.989 92 I CA -0.464 60.578 61.300 -0.430 0.000 1.188 92 I CB 0.069 37.551 38.000 -0.862 0.000 1.342 92 I HN 0.708 nan 8.210 nan 0.000 0.457 93 H N 3.825 122.799 119.070 -0.161 0.000 2.756 93 H HA -0.169 4.389 4.556 0.003 0.000 0.315 93 H C 1.220 176.503 175.328 -0.074 0.000 1.210 93 H CA 0.301 56.289 56.048 -0.100 0.000 1.150 93 H CB -1.096 28.609 29.762 -0.095 0.000 1.463 93 H HN 1.139 nan 8.280 nan 0.000 0.427 94 G N -0.836 107.992 108.800 0.047 0.000 2.198 94 G HA2 -0.072 3.889 3.960 0.003 0.000 0.260 94 G HA3 -0.072 3.889 3.960 0.003 0.000 0.260 94 G C 1.094 176.001 174.900 0.012 0.000 1.025 94 G CA 1.090 46.204 45.100 0.023 0.000 0.769 94 G HN 1.724 nan 8.290 nan 0.000 0.507 95 G N -1.831 106.959 108.800 -0.016 0.000 2.141 95 G HA2 -0.107 3.855 3.960 0.003 0.000 0.231 95 G HA3 -0.107 3.855 3.960 0.003 0.000 0.231 95 G C 1.175 176.065 174.900 -0.016 0.000 0.984 95 G CA 0.994 46.089 45.100 -0.010 0.000 0.660 95 G HN 1.649 nan 8.290 nan 0.000 0.525 96 L N 0.945 122.154 121.223 -0.024 0.000 2.013 96 L HA 0.159 4.501 4.340 0.003 0.000 0.212 96 L C 1.269 178.165 176.870 0.043 0.000 1.073 96 L CA 3.294 58.143 54.840 0.015 0.000 0.753 96 L CB -0.325 41.770 42.059 0.060 0.000 0.890 96 L HN 0.964 nan 8.230 nan 0.000 0.432 97 H N -3.711 115.319 119.070 -0.067 0.000 2.984 97 H HA 0.737 5.294 4.556 0.003 0.000 0.277 97 H C -0.756 174.466 175.328 -0.176 0.000 1.502 97 H CA -1.387 54.581 56.048 -0.133 0.000 1.195 97 H CB 0.625 30.296 29.762 -0.151 0.000 1.866 97 H HN -0.034 nan 8.280 nan 0.000 0.594 98 R N 0.132 120.569 120.500 -0.105 0.000 2.807 98 R HA 0.795 5.136 4.340 0.003 0.000 0.276 98 R C -1.176 174.960 176.300 -0.274 0.000 0.979 98 R CA -1.029 54.895 56.100 -0.294 0.000 0.928 98 R CB 2.463 32.330 30.300 -0.721 0.000 1.191 98 R HN 0.691 nan 8.270 nan 0.000 0.471 99 S N -0.592 115.072 115.700 -0.060 0.000 2.618 99 S HA 0.919 5.391 4.470 0.003 0.000 0.277 99 S C -0.912 173.923 174.600 0.390 0.000 1.138 99 S CA -0.674 57.608 58.200 0.136 0.000 0.844 99 S CB 2.450 65.753 63.200 0.172 0.000 1.127 99 S HN 0.859 nan 8.310 nan 0.000 0.474 100 G N 0.146 109.208 108.800 0.436 0.000 2.322 100 G HA2 0.459 4.421 3.960 0.003 0.000 0.295 100 G HA3 0.459 4.421 3.960 0.003 0.000 0.295 100 G C -1.713 173.335 174.900 0.247 0.000 1.369 100 G CA -0.580 44.756 45.100 0.394 0.000 0.821 100 G HN 0.592 nan 8.290 nan 0.000 0.536 101 T N 1.563 116.217 114.554 0.167 0.000 2.743 101 T HA 0.504 4.855 4.350 0.003 0.000 0.292 101 T C 0.551 175.278 174.700 0.044 0.000 0.972 101 T CA -0.184 61.962 62.100 0.078 0.000 0.967 101 T CB 0.664 69.560 68.868 0.046 0.000 0.926 101 T HN 0.425 nan 8.240 nan 0.000 0.459 102 L N 2.781 124.012 121.223 0.013 0.000 2.410 102 L HA 0.259 4.600 4.340 0.003 0.000 0.273 102 L C 1.737 178.594 176.870 -0.022 0.000 1.152 102 L CA -0.521 54.296 54.840 -0.037 0.000 0.855 102 L CB 0.451 42.463 42.059 -0.077 0.000 1.129 102 L HN 0.786 nan 8.230 nan 0.000 0.463 103 A N 2.891 125.691 122.820 -0.033 0.000 1.873 103 A HA -0.161 4.161 4.320 0.003 0.000 0.215 103 A C 2.016 179.584 177.584 -0.027 0.000 1.186 103 A CA 1.278 53.301 52.037 -0.023 0.000 0.616 103 A CB -0.304 18.680 19.000 -0.026 0.000 0.823 103 A HN 0.902 nan 8.150 nan 0.000 0.442 104 Q N -0.819 118.953 119.800 -0.047 0.000 2.079 104 Q HA -0.100 4.242 4.340 0.003 0.000 0.200 104 Q C -0.437 175.535 176.000 -0.046 0.000 0.974 104 Q CA 1.578 57.352 55.803 -0.049 0.000 0.840 104 Q CB -1.015 27.684 28.738 -0.066 0.000 0.898 104 Q HN 0.511 nan 8.270 nan 0.000 0.430 105 P HA -0.120 nan 4.420 nan 0.000 0.217 105 P C 1.484 178.766 177.300 -0.031 0.000 1.150 105 P CA 1.016 64.093 63.100 -0.038 0.000 0.832 105 P CB -0.002 31.715 31.700 0.027 0.000 0.787 106 V N 0.324 120.246 119.914 0.014 0.000 2.295 106 V HA -0.238 3.884 4.120 0.003 0.000 0.246 106 V C 2.485 178.583 176.094 0.006 0.000 1.049 106 V CA 1.855 64.176 62.300 0.035 0.000 1.024 106 V CB -0.974 30.872 31.823 0.037 0.000 0.648 106 V HN 0.091 nan 8.190 nan 0.000 0.447 107 R N 0.325 120.820 120.500 -0.008 0.000 2.092 107 R HA -0.037 4.305 4.340 0.003 0.000 0.231 107 R C 2.430 178.715 176.300 -0.024 0.000 1.119 107 R CA 1.338 57.431 56.100 -0.013 0.000 0.970 107 R CB -0.608 29.683 30.300 -0.015 0.000 0.864 107 R HN 0.519 nan 8.270 nan 0.000 0.440 108 A N 1.708 124.504 122.820 -0.040 0.000 1.902 108 A HA -0.087 4.235 4.320 0.003 0.000 0.217 108 A C 2.416 179.963 177.584 -0.062 0.000 1.181 108 A CA 1.627 53.633 52.037 -0.051 0.000 0.623 108 A CB -0.573 18.390 19.000 -0.063 0.000 0.818 108 A HN 0.376 nan 8.150 nan 0.000 0.443 109 A N 0.034 122.800 122.820 -0.089 0.000 1.845 109 A HA 0.144 4.465 4.320 0.003 0.000 0.215 109 A C 2.574 180.136 177.584 -0.036 0.000 1.195 109 A CA 2.393 54.369 52.037 -0.102 0.000 0.616 109 A CB -1.359 17.544 19.000 -0.162 0.000 0.832 109 A HN 1.212 nan 8.150 nan 0.000 0.443 110 A N -0.173 122.641 122.820 -0.011 0.000 1.915 110 A HA -0.051 4.271 4.320 0.003 0.000 0.220 110 A C 2.492 180.074 177.584 -0.003 0.000 1.198 110 A CA 2.905 54.944 52.037 0.004 0.000 0.647 110 A CB -1.157 17.849 19.000 0.010 0.000 0.825 110 A HN 1.278 nan 8.150 nan 0.000 0.456 111 A N -1.813 121.000 122.820 -0.011 0.000 2.014 111 A HA 0.027 4.348 4.320 0.003 0.000 0.218 111 A C 2.143 179.720 177.584 -0.011 0.000 1.163 111 A CA 1.943 53.974 52.037 -0.010 0.000 0.652 111 A CB -0.921 18.070 19.000 -0.014 0.000 0.808 111 A HN 0.444 nan 8.150 nan 0.000 0.449 112 T N -0.905 113.638 114.554 -0.017 0.000 3.072 112 T HA 0.295 4.646 4.350 0.003 0.000 0.266 112 T C 1.441 176.137 174.700 -0.008 0.000 1.127 112 T CA 1.252 63.342 62.100 -0.017 0.000 1.107 112 T CB -0.084 68.767 68.868 -0.029 0.000 0.910 112 T HN 1.391 nan 8.240 nan 0.000 0.513 113 G N 1.172 109.970 108.800 -0.003 0.000 2.159 113 G HA2 -0.208 3.754 3.960 0.003 0.000 0.227 113 G HA3 -0.208 3.754 3.960 0.003 0.000 0.227 113 G C 0.266 175.174 174.900 0.013 0.000 0.986 113 G CA 0.053 45.156 45.100 0.006 0.000 0.651 113 G HN 0.868 nan 8.290 nan 0.000 0.523 114 V N -0.070 119.851 119.914 0.012 0.000 2.567 114 V HA 0.839 4.961 4.120 0.003 0.000 0.289 114 V C -1.892 174.232 176.094 0.049 0.000 1.049 114 V CA -1.868 60.450 62.300 0.030 0.000 0.969 114 V CB 1.607 33.447 31.823 0.029 0.000 0.995 114 V HN 0.137 nan 8.190 nan 0.000 0.471 115 P HA 0.332 nan 4.420 nan 0.000 0.275 115 P C -0.955 176.410 177.300 0.109 0.000 1.228 115 P CA -0.143 63.000 63.100 0.071 0.000 0.786 115 P CB 1.421 33.157 31.700 0.060 0.000 0.927 116 V N 3.642 123.620 119.914 0.106 0.000 2.588 116 V HA 0.326 4.448 4.120 0.003 0.000 0.304 116 V C -0.100 176.058 176.094 0.107 0.000 1.042 116 V CA -0.731 61.650 62.300 0.135 0.000 0.877 116 V CB 1.786 33.694 31.823 0.141 0.000 0.996 116 V HN 0.400 nan 8.190 nan 0.000 0.425 117 L N 6.354 127.652 121.223 0.125 0.000 2.313 117 L HA 0.688 5.030 4.340 0.003 0.000 0.283 117 L C -0.687 176.253 176.870 0.118 0.000 1.013 117 L CA 0.146 55.080 54.840 0.157 0.000 0.816 117 L CB 1.247 43.444 42.059 0.231 0.000 1.236 117 L HN 0.555 nan 8.230 nan 0.000 0.419 118 I N 4.572 125.187 120.570 0.075 0.000 2.404 118 I HA 0.433 4.605 4.170 0.003 0.000 0.293 118 I C -0.326 175.850 176.117 0.098 0.000 0.992 118 I CA -0.487 60.811 61.300 -0.002 0.000 1.149 118 I CB 1.679 39.676 38.000 -0.005 0.000 1.315 118 I HN 0.525 nan 8.210 nan 0.000 0.446 119 E N 7.342 127.613 120.200 0.118 0.000 2.155 119 E HA 0.554 4.905 4.350 0.003 0.000 0.264 119 E C -1.522 175.133 176.600 0.091 0.000 0.886 119 E CA -0.416 56.084 56.400 0.166 0.000 0.752 119 E CB 1.825 31.714 29.700 0.315 0.000 1.133 119 E HN 0.472 nan 8.360 nan 0.000 0.414 120 V N 0.735 120.696 119.914 0.079 0.000 3.181 120 V HA 0.489 4.611 4.120 0.003 0.000 0.308 120 V C -0.144 175.992 176.094 0.069 0.000 1.214 120 V CA -1.230 61.111 62.300 0.069 0.000 1.053 120 V CB 1.541 33.403 31.823 0.065 0.000 1.069 120 V HN 0.644 nan 8.190 nan 0.000 0.441 121 D N 0.548 120.986 120.400 0.063 0.000 2.369 121 D HA 0.135 4.777 4.640 0.003 0.000 0.241 121 D C 1.021 177.384 176.300 0.104 0.000 1.271 121 D CA -0.129 53.909 54.000 0.063 0.000 0.942 121 D CB 0.553 41.383 40.800 0.050 0.000 1.129 121 D HN 0.479 nan 8.370 nan 0.000 0.476 122 L N -0.126 121.175 121.223 0.129 0.000 2.093 122 L HA -0.078 4.264 4.340 0.003 0.000 0.208 122 L C 2.576 179.550 176.870 0.174 0.000 1.085 122 L CA 1.580 56.565 54.840 0.242 0.000 0.755 122 L CB -0.620 41.598 42.059 0.265 0.000 0.904 122 L HN 0.614 nan 8.230 nan 0.000 0.435 123 A N 0.247 123.122 122.820 0.091 0.000 1.933 123 A HA -0.097 4.225 4.320 0.003 0.000 0.218 123 A C 2.407 179.995 177.584 0.007 0.000 1.175 123 A CA 1.647 53.702 52.037 0.031 0.000 0.628 123 A CB -1.156 17.841 19.000 -0.004 0.000 0.814 123 A HN 0.430 nan 8.150 nan 0.000 0.444 124 G N -0.607 108.209 108.800 0.028 0.000 2.402 124 G HA2 0.065 4.026 3.960 0.003 0.000 0.216 124 G HA3 0.065 4.026 3.960 0.003 0.000 0.216 124 G C 1.724 176.639 174.900 0.024 0.000 1.162 124 G CA 1.276 46.388 45.100 0.020 0.000 0.777 124 G HN 0.740 nan 8.290 nan 0.000 0.539 125 A N 0.863 123.718 122.820 0.060 0.000 1.898 125 A HA 0.034 4.355 4.320 0.003 0.000 0.216 125 A C 2.427 179.960 177.584 -0.085 0.000 1.181 125 A CA 1.407 53.467 52.037 0.038 0.000 0.620 125 A CB -0.375 18.735 19.000 0.183 0.000 0.819 125 A HN 0.292 nan 8.150 nan 0.000 0.442 126 R N -0.479 119.961 120.500 -0.101 0.000 2.103 126 R HA -0.181 4.160 4.340 0.003 0.000 0.242 126 R C 2.414 178.660 176.300 -0.091 0.000 1.142 126 R CA 1.449 57.466 56.100 -0.140 0.000 0.960 126 R CB -0.564 29.689 30.300 -0.079 0.000 0.858 126 R HN 0.532 nan 8.270 nan 0.000 0.439 127 A N 0.917 123.702 122.820 -0.059 0.000 1.929 127 A HA -0.074 4.248 4.320 0.003 0.000 0.216 127 A C 2.140 179.704 177.584 -0.034 0.000 1.176 127 A CA 0.948 52.955 52.037 -0.050 0.000 0.628 127 A CB -0.310 18.654 19.000 -0.061 0.000 0.816 127 A HN 0.176 nan 8.150 nan 0.000 0.444 128 I N -0.947 119.606 120.570 -0.028 0.000 2.439 128 I HA -0.175 3.997 4.170 0.003 0.000 0.251 128 I C 2.419 178.518 176.117 -0.030 0.000 1.139 128 I CA 1.426 62.717 61.300 -0.015 0.000 1.438 128 I CB -0.064 37.936 38.000 0.000 0.000 1.085 128 I HN 0.205 nan 8.210 nan 0.000 0.427 129 K N 1.563 121.926 120.400 -0.062 0.000 2.097 129 K HA -0.172 4.150 4.320 0.003 0.000 0.206 129 K C 1.912 178.482 176.600 -0.049 0.000 1.049 129 K CA 1.570 57.815 56.287 -0.070 0.000 0.933 129 K CB -0.013 32.414 32.500 -0.122 0.000 0.717 129 K HN 0.085 nan 8.250 nan 0.000 0.442 130 K N -0.741 119.631 120.400 -0.046 0.000 2.001 130 K HA -0.084 4.237 4.320 0.003 0.000 0.208 130 K C 2.031 178.621 176.600 -0.017 0.000 1.048 130 K CA 2.027 58.296 56.287 -0.031 0.000 0.932 130 K CB -0.363 32.120 32.500 -0.029 0.000 0.715 130 K HN 0.432 nan 8.250 nan 0.000 0.437 131 T N -1.553 112.994 114.554 -0.011 0.000 3.023 131 T HA 0.009 4.361 4.350 0.003 0.000 0.266 131 T C 0.917 175.616 174.700 -0.003 0.000 1.093 131 T CA 0.515 62.615 62.100 -0.001 0.000 1.129 131 T CB 0.096 68.971 68.868 0.011 0.000 0.899 131 T HN 0.071 nan 8.240 nan 0.000 0.491 132 M N 1.544 121.141 119.600 -0.006 0.000 1.962 132 M HA 0.357 4.839 4.480 0.003 0.000 0.227 132 M C -2.664 173.631 176.300 -0.008 0.000 0.890 132 M CA -2.093 53.205 55.300 -0.004 0.000 0.843 132 M CB 1.849 34.450 32.600 0.002 0.000 1.894 132 M HN -0.169 nan 8.290 nan 0.000 0.359 133 P HA -0.135 nan 4.420 nan 0.000 0.223 133 P C 0.966 178.261 177.300 -0.007 0.000 1.151 133 P CA 1.033 64.124 63.100 -0.014 0.000 0.787 133 P CB -0.064 31.628 31.700 -0.013 0.000 0.788 134 E N 0.321 120.520 120.200 -0.001 0.000 2.338 134 E HA -0.045 4.307 4.350 0.003 0.000 0.197 134 E C 0.742 177.349 176.600 0.011 0.000 1.007 134 E CA 0.249 56.653 56.400 0.005 0.000 0.849 134 E CB -0.915 28.789 29.700 0.006 0.000 0.774 134 E HN 0.062 nan 8.360 nan 0.000 0.506 135 A N 1.439 124.266 122.820 0.011 0.000 2.483 135 A HA 0.293 4.615 4.320 0.003 0.000 0.238 135 A C 0.092 177.689 177.584 0.022 0.000 1.070 135 A CA -0.336 51.713 52.037 0.020 0.000 0.770 135 A CB 0.646 19.657 19.000 0.018 0.000 1.008 135 A HN 0.083 nan 8.150 nan 0.000 0.497 136 V N 2.952 122.890 119.914 0.039 0.000 2.347 136 V HA 0.389 4.510 4.120 0.003 0.000 0.280 136 V C 0.623 176.765 176.094 0.081 0.000 1.021 136 V CA -0.103 62.228 62.300 0.053 0.000 0.847 136 V CB 1.091 32.948 31.823 0.057 0.000 0.990 136 V HN 1.038 nan 8.190 nan 0.000 0.444 137 T N 2.628 117.237 114.554 0.093 0.000 2.856 137 T HA 0.710 5.061 4.350 0.003 0.000 0.292 137 T C -0.496 174.400 174.700 0.326 0.000 0.980 137 T CA -0.634 61.578 62.100 0.186 0.000 1.091 137 T CB 1.534 70.424 68.868 0.037 0.000 0.936 137 T HN 0.313 nan 8.240 nan 0.000 0.503 138 V N 3.715 123.853 119.914 0.374 0.000 2.525 138 V HA 0.429 4.550 4.120 0.003 0.000 0.299 138 V C -0.805 175.396 176.094 0.179 0.000 1.034 138 V CA -1.090 61.371 62.300 0.269 0.000 0.863 138 V CB 1.441 33.347 31.823 0.140 0.000 0.999 138 V HN 0.966 nan 8.190 nan 0.000 0.423 139 F N 5.585 125.444 119.950 -0.153 0.000 2.411 139 F HA 0.617 5.145 4.527 0.002 0.000 0.355 139 F C -0.193 175.495 175.800 -0.186 0.000 1.117 139 F CA -0.581 57.154 58.000 -0.442 0.000 1.139 139 F CB 1.262 39.824 39.000 -0.730 0.000 1.120 139 F HN 0.459 nan 8.300 nan 0.000 0.493 140 L N 7.340 128.350 121.223 -0.354 0.000 2.282 140 L HA 0.577 4.918 4.340 0.003 0.000 0.287 140 L C -0.320 176.439 176.870 -0.185 0.000 1.075 140 L CA -0.023 54.705 54.840 -0.186 0.000 0.839 140 L CB -0.138 41.806 42.059 -0.193 0.000 1.219 140 L HN 0.665 nan 8.230 nan 0.000 0.434 141 A N 7.440 130.329 122.820 0.116 0.000 2.295 141 A HA 0.858 5.180 4.320 0.003 0.000 0.318 141 A C -2.534 175.111 177.584 0.101 0.000 1.134 141 A CA -1.461 50.729 52.037 0.254 0.000 0.827 141 A CB 0.160 19.344 19.000 0.307 0.000 1.136 141 A HN 0.590 nan 8.150 nan 0.000 0.493 142 P HA 0.212 nan 4.420 nan 0.000 0.274 142 P C -2.172 175.157 177.300 0.049 0.000 1.237 142 P CA -1.274 61.852 63.100 0.043 0.000 0.793 142 P CB 0.399 32.116 31.700 0.029 0.000 0.977 143 P HA -0.050 nan 4.420 nan 0.000 0.223 143 P C 0.322 177.644 177.300 0.037 0.000 1.151 143 P CA 1.151 64.266 63.100 0.025 0.000 0.787 143 P CB 0.174 31.878 31.700 0.008 0.000 0.788 144 S N -3.099 112.624 115.700 0.039 0.000 2.587 144 S HA 0.171 4.643 4.470 0.003 0.000 0.269 144 S C 0.209 174.863 174.600 0.090 0.000 1.154 144 S CA -0.945 57.298 58.200 0.073 0.000 0.824 144 S CB 0.102 63.333 63.200 0.051 0.000 1.118 144 S HN 0.154 nan 8.310 nan 0.000 0.462 145 W N 1.377 122.683 121.300 0.010 0.000 2.388 145 W HA -0.101 4.561 4.660 0.003 0.000 0.294 145 W C 1.385 177.910 176.519 0.009 0.000 1.212 145 W CA 1.955 59.306 57.345 0.011 0.000 1.271 145 W CB -0.328 29.136 29.460 0.008 0.000 1.126 145 W HN 0.917 nan 8.180 nan 0.000 0.535 146 Q N 0.161 119.864 119.800 -0.162 0.000 2.119 146 Q HA -0.218 4.123 4.340 0.003 0.000 0.201 146 Q C 2.131 177.976 176.000 -0.259 0.000 0.972 146 Q CA 1.834 57.496 55.803 -0.235 0.000 0.847 146 Q CB -0.529 28.192 28.738 -0.028 0.000 0.903 146 Q HN 0.274 nan 8.270 nan 0.000 0.433 147 D N 0.361 120.654 120.400 -0.177 0.000 2.092 147 D HA -0.189 4.453 4.640 0.003 0.000 0.193 147 D C 1.931 178.102 176.300 -0.215 0.000 0.994 147 D CA 0.957 54.870 54.000 -0.145 0.000 0.828 147 D CB 0.163 40.914 40.800 -0.083 0.000 0.963 147 D HN 0.140 nan 8.370 nan 0.000 0.450 148 L N 1.475 122.523 121.223 -0.291 0.000 1.994 148 L HA -0.180 4.161 4.340 0.003 0.000 0.208 148 L C 2.641 179.220 176.870 -0.484 0.000 1.071 148 L CA 1.880 56.511 54.840 -0.348 0.000 0.745 148 L CB -1.335 40.516 42.059 -0.346 0.000 0.892 148 L HN 0.128 nan 8.230 nan 0.000 0.431 149 Q N -0.845 118.458 119.800 -0.830 0.000 2.133 149 Q HA -0.271 4.071 4.340 0.003 0.000 0.208 149 Q C 2.070 177.876 176.000 -0.324 0.000 0.991 149 Q CA 2.326 57.710 55.803 -0.698 0.000 0.867 149 Q CB -0.236 28.027 28.738 -0.792 0.000 0.911 149 Q HN 0.649 nan 8.270 nan 0.000 0.417 150 A N 0.784 123.446 122.820 -0.262 0.000 1.902 150 A HA -0.186 4.136 4.320 0.003 0.000 0.217 150 A C 2.059 179.568 177.584 -0.125 0.000 1.181 150 A CA 1.557 53.504 52.037 -0.151 0.000 0.623 150 A CB -0.494 18.433 19.000 -0.121 0.000 0.818 150 A HN 0.386 nan 8.150 nan 0.000 0.443 151 R N -0.784 119.631 120.500 -0.141 0.000 2.148 151 R HA 0.050 4.392 4.340 0.003 0.000 0.227 151 R C 1.879 178.123 176.300 -0.094 0.000 1.103 151 R CA 1.088 57.124 56.100 -0.106 0.000 0.983 151 R CB -0.319 29.918 30.300 -0.105 0.000 0.874 151 R HN 0.521 nan 8.270 nan 0.000 0.451 152 L N -0.144 121.008 121.223 -0.120 0.000 2.162 152 L HA -0.050 4.292 4.340 0.003 0.000 0.205 152 L C 2.145 178.982 176.870 -0.055 0.000 1.086 152 L CA 0.810 55.600 54.840 -0.084 0.000 0.778 152 L CB -0.186 41.815 42.059 -0.097 0.000 0.928 152 L HN 0.138 nan 8.230 nan 0.000 0.446 153 I N -0.401 120.131 120.570 -0.063 0.000 2.252 153 I HA -0.145 4.027 4.170 0.003 0.000 0.245 153 I C 1.925 178.022 176.117 -0.034 0.000 1.102 153 I CA 0.924 62.201 61.300 -0.038 0.000 1.385 153 I CB -0.864 37.113 38.000 -0.038 0.000 1.064 153 I HN 0.417 nan 8.210 nan 0.000 0.414 154 G N 1.167 109.940 108.800 -0.045 0.000 2.634 154 G HA2 -0.364 3.598 3.960 0.003 0.000 0.309 154 G HA3 -0.364 3.598 3.960 0.003 0.000 0.309 154 G C 0.909 175.793 174.900 -0.027 0.000 1.265 154 G CA 0.437 45.515 45.100 -0.037 0.000 0.998 154 G HN 0.243 nan 8.290 nan 0.000 0.551 155 R N 2.337 122.825 120.500 -0.021 0.000 2.323 155 R HA 0.191 4.533 4.340 0.003 0.000 0.198 155 R C 1.998 178.290 176.300 -0.012 0.000 0.988 155 R CA 1.299 57.389 56.100 -0.016 0.000 1.041 155 R CB -0.857 29.435 30.300 -0.014 0.000 0.926 155 R HN 2.071 nan 8.270 nan 0.000 0.476 156 G N 1.571 110.364 108.800 -0.012 0.000 2.295 156 G HA2 -0.305 3.656 3.960 0.003 0.000 0.287 156 G HA3 -0.305 3.656 3.960 0.003 0.000 0.287 156 G C 0.718 175.615 174.900 -0.005 0.000 1.055 156 G CA 0.926 46.021 45.100 -0.008 0.000 0.922 156 G HN 0.421 nan 8.290 nan 0.000 0.503 157 T N -3.214 111.336 114.554 -0.006 0.000 3.081 157 T HA 0.353 4.705 4.350 0.003 0.000 0.250 157 T C 0.763 175.461 174.700 -0.003 0.000 1.100 157 T CA 0.831 62.928 62.100 -0.004 0.000 1.038 157 T CB 0.800 69.665 68.868 -0.005 0.000 0.962 157 T HN 0.588 nan 8.240 nan 0.000 0.516 158 E N 2.164 122.362 120.200 -0.002 0.000 2.250 158 E HA 0.436 4.787 4.350 0.003 0.000 0.265 158 E C 0.061 176.662 176.600 0.003 0.000 1.033 158 E CA -0.709 55.691 56.400 0.000 0.000 0.888 158 E CB 1.101 30.802 29.700 0.001 0.000 1.151 158 E HN 0.379 nan 8.360 nan 0.000 0.412 159 T N -1.344 113.213 114.554 0.004 0.000 2.899 159 T HA 0.275 4.627 4.350 0.003 0.000 0.295 159 T C 1.216 175.923 174.700 0.010 0.000 1.033 159 T CA -0.173 61.931 62.100 0.006 0.000 1.084 159 T CB 1.417 70.288 68.868 0.006 0.000 0.979 159 T HN 0.531 nan 8.240 nan 0.000 0.532 160 A N 2.211 125.038 122.820 0.011 0.000 1.915 160 A HA -0.234 4.088 4.320 0.003 0.000 0.220 160 A C 2.113 179.709 177.584 0.019 0.000 1.198 160 A CA 2.232 54.279 52.037 0.016 0.000 0.647 160 A CB -1.117 17.892 19.000 0.015 0.000 0.825 160 A HN 0.975 nan 8.150 nan 0.000 0.456 161 D N -0.556 119.853 120.400 0.016 0.000 2.104 161 D HA -0.112 4.529 4.640 0.003 0.000 0.194 161 D C 2.139 178.451 176.300 0.019 0.000 0.994 161 D CA 1.705 55.715 54.000 0.016 0.000 0.830 161 D CB -0.396 40.411 40.800 0.012 0.000 0.959 161 D HN 0.263 nan 8.370 nan 0.000 0.452 162 V N 1.498 121.422 119.914 0.016 0.000 2.295 162 V HA -0.223 3.899 4.120 0.003 0.000 0.246 162 V C 2.587 178.695 176.094 0.023 0.000 1.049 162 V CA 1.144 63.454 62.300 0.017 0.000 1.024 162 V CB -0.372 31.457 31.823 0.011 0.000 0.648 162 V HN 0.160 nan 8.190 nan 0.000 0.447 163 I N -0.214 120.369 120.570 0.023 0.000 2.163 163 I HA -0.315 3.857 4.170 0.003 0.000 0.243 163 I C 2.652 178.798 176.117 0.049 0.000 1.085 163 I CA 1.816 63.134 61.300 0.029 0.000 1.347 163 I CB -0.407 37.607 38.000 0.024 0.000 1.044 163 I HN 0.336 nan 8.210 nan 0.000 0.408 164 Q N 1.137 120.966 119.800 0.048 0.000 2.135 164 Q HA -0.225 4.116 4.340 0.003 0.000 0.204 164 Q C 2.281 178.318 176.000 0.062 0.000 0.981 164 Q CA 1.667 57.505 55.803 0.059 0.000 0.856 164 Q CB -0.277 28.487 28.738 0.043 0.000 0.902 164 Q HN 0.253 nan 8.270 nan 0.000 0.425 165 R N -0.311 120.217 120.500 0.048 0.000 2.081 165 R HA -0.078 4.264 4.340 0.003 0.000 0.235 165 R C 2.198 178.535 176.300 0.061 0.000 1.131 165 R CA 1.482 57.610 56.100 0.046 0.000 0.960 165 R CB -0.039 30.280 30.300 0.033 0.000 0.856 165 R HN 0.262 nan 8.270 nan 0.000 0.436 166 R N 0.144 120.681 120.500 0.061 0.000 2.081 166 R HA -0.092 4.250 4.340 0.003 0.000 0.235 166 R C 2.403 178.775 176.300 0.120 0.000 1.131 166 R CA 1.340 57.481 56.100 0.069 0.000 0.960 166 R CB -0.291 30.035 30.300 0.043 0.000 0.856 166 R HN 0.257 nan 8.270 nan 0.000 0.436 167 L N 0.341 121.659 121.223 0.158 0.000 2.072 167 L HA -0.153 4.189 4.340 0.003 0.000 0.205 167 L C 1.810 178.851 176.870 0.285 0.000 1.079 167 L CA 0.989 56.022 54.840 0.321 0.000 0.752 167 L CB -0.481 41.776 42.059 0.331 0.000 0.906 167 L HN 0.100 nan 8.230 nan 0.000 0.436 168 D N -0.190 120.297 120.400 0.145 0.000 2.097 168 D HA -0.150 4.492 4.640 0.003 0.000 0.195 168 D C 2.202 178.553 176.300 0.084 0.000 0.989 168 D CA 1.639 55.686 54.000 0.078 0.000 0.827 168 D CB -0.178 40.652 40.800 0.050 0.000 0.966 168 D HN 0.189 nan 8.370 nan 0.000 0.456 169 T N 0.529 115.141 114.554 0.096 0.000 2.746 169 T HA -0.123 4.229 4.350 0.003 0.000 0.267 169 T C 1.937 176.710 174.700 0.121 0.000 1.039 169 T CA 1.510 63.663 62.100 0.088 0.000 1.142 169 T CB -0.230 68.683 68.868 0.075 0.000 0.866 169 T HN 0.193 nan 8.240 nan 0.000 0.444 170 A N 1.620 124.547 122.820 0.179 0.000 1.898 170 A HA -0.059 4.262 4.320 0.003 0.000 0.216 170 A C 2.385 180.130 177.584 0.269 0.000 1.181 170 A CA 1.117 53.305 52.037 0.251 0.000 0.620 170 A CB -0.403 18.799 19.000 0.337 0.000 0.819 170 A HN 0.367 nan 8.150 nan 0.000 0.442 171 R N -0.603 120.014 120.500 0.194 0.000 2.092 171 R HA -0.030 4.311 4.340 0.003 0.000 0.231 171 R C 1.987 178.298 176.300 0.017 0.000 1.119 171 R CA 1.455 57.562 56.100 0.012 0.000 0.970 171 R CB -0.505 29.680 30.300 -0.193 0.000 0.864 171 R HN 0.572 nan 8.270 nan 0.000 0.440 172 I N 0.964 121.556 120.570 0.038 0.000 2.179 172 I HA -0.275 3.896 4.170 0.003 0.000 0.242 172 I C 2.121 178.278 176.117 0.066 0.000 1.088 172 I CA 1.545 62.867 61.300 0.037 0.000 1.357 172 I CB -0.253 37.772 38.000 0.041 0.000 1.051 172 I HN 0.210 nan 8.210 nan 0.000 0.409 173 E N 0.629 120.898 120.200 0.114 0.000 2.077 173 E HA -0.191 4.161 4.350 0.003 0.000 0.193 173 E C 2.353 179.058 176.600 0.175 0.000 0.989 173 E CA 1.082 57.587 56.400 0.175 0.000 0.800 173 E CB -0.097 29.724 29.700 0.201 0.000 0.746 173 E HN 0.459 nan 8.360 nan 0.000 0.452 174 L N 0.571 121.886 121.223 0.153 0.000 2.046 174 L HA -0.159 4.182 4.340 0.003 0.000 0.208 174 L C 2.530 179.322 176.870 -0.130 0.000 1.077 174 L CA 0.902 55.768 54.840 0.042 0.000 0.747 174 L CB -0.483 41.654 42.059 0.129 0.000 0.896 174 L HN 0.149 nan 8.230 nan 0.000 0.432 175 A N -0.247 122.539 122.820 -0.057 0.000 2.186 175 A HA -0.037 4.285 4.320 0.003 0.000 0.219 175 A C 1.855 179.397 177.584 -0.070 0.000 1.159 175 A CA 1.621 53.616 52.037 -0.069 0.000 0.680 175 A CB -0.458 18.517 19.000 -0.042 0.000 0.787 175 A HN 0.424 nan 8.150 nan 0.000 0.467 176 A N -0.474 122.305 122.820 -0.069 0.000 2.606 176 A HA 0.314 4.636 4.320 0.003 0.000 0.290 176 A C 1.451 179.013 177.584 -0.036 0.000 1.174 176 A CA 0.449 52.482 52.037 -0.006 0.000 0.958 176 A CB -0.298 18.751 19.000 0.081 0.000 1.194 176 A HN 0.654 nan 8.150 nan 0.000 0.526 177 Q N -0.861 118.708 119.800 -0.385 0.000 2.369 177 Q HA -0.014 4.328 4.340 0.003 0.000 0.206 177 Q C 1.426 177.322 176.000 -0.173 0.000 0.963 177 Q CA 1.305 56.650 55.803 -0.764 0.000 0.894 177 Q CB -0.445 27.315 28.738 -1.629 0.000 0.965 177 Q HN 0.379 nan 8.270 nan 0.000 0.475 178 G N 1.434 110.194 108.800 -0.066 0.000 2.509 178 G HA2 -0.185 3.777 3.960 0.003 0.000 0.218 178 G HA3 -0.185 3.777 3.960 0.003 0.000 0.218 178 G C 0.686 175.649 174.900 0.106 0.000 1.124 178 G CA 0.605 45.718 45.100 0.020 0.000 0.776 178 G HN 0.333 nan 8.290 nan 0.000 0.547 179 D N -0.053 120.456 120.400 0.181 0.000 2.378 179 D HA 0.016 4.657 4.640 0.003 0.000 0.222 179 D C 0.161 176.460 176.300 -0.001 0.000 0.980 179 D CA 0.374 54.428 54.000 0.090 0.000 0.907 179 D CB -0.006 40.816 40.800 0.037 0.000 0.899 179 D HN 0.237 nan 8.370 nan 0.000 0.527 180 F N 0.677 120.640 119.950 0.021 0.000 2.432 180 F HA 0.190 4.719 4.527 0.004 0.000 0.329 180 F C 1.612 177.435 175.800 0.039 0.000 1.076 180 F CA -1.227 56.807 58.000 0.056 0.000 1.018 180 F CB 1.012 40.085 39.000 0.121 0.000 1.201 180 F HN -0.333 nan 8.300 nan 0.000 0.489 181 D N 0.570 121.072 120.400 0.172 0.000 2.178 181 D HA -0.091 4.551 4.640 0.003 0.000 0.201 181 D C 0.258 176.638 176.300 0.133 0.000 0.980 181 D CA 1.648 55.717 54.000 0.114 0.000 0.842 181 D CB 0.158 41.009 40.800 0.084 0.000 0.948 181 D HN 0.294 nan 8.370 nan 0.000 0.472 182 K N -0.728 119.788 120.400 0.192 0.000 2.557 182 K HA 0.357 4.679 4.320 0.003 0.000 0.257 182 K C -1.676 175.019 176.600 0.159 0.000 0.933 182 K CA -0.395 55.978 56.287 0.143 0.000 0.820 182 K CB 3.102 35.672 32.500 0.117 0.000 1.330 182 K HN -0.330 nan 8.250 nan 0.000 0.432 183 V N 3.604 123.584 119.914 0.111 0.000 2.384 183 V HA 0.440 4.562 4.120 0.003 0.000 0.287 183 V C -0.702 175.444 176.094 0.087 0.000 1.020 183 V CA -0.880 61.487 62.300 0.111 0.000 0.850 183 V CB 1.670 33.533 31.823 0.067 0.000 0.987 183 V HN 0.480 nan 8.190 nan 0.000 0.436 184 V N 6.086 126.053 119.914 0.088 0.000 2.347 184 V HA 0.334 4.455 4.120 0.003 0.000 0.280 184 V C 0.066 176.195 176.094 0.058 0.000 1.021 184 V CA -0.570 61.764 62.300 0.056 0.000 0.847 184 V CB 1.810 33.656 31.823 0.038 0.000 0.990 184 V HN 0.622 nan 8.190 nan 0.000 0.444 185 V N 4.690 124.633 119.914 0.048 0.000 2.455 185 V HA 0.191 4.312 4.120 0.003 0.000 0.273 185 V C 0.750 176.858 176.094 0.023 0.000 1.045 185 V CA -0.426 61.901 62.300 0.045 0.000 0.976 185 V CB 1.184 33.031 31.823 0.039 0.000 0.993 185 V HN 0.861 nan 8.190 nan 0.000 0.475 186 N N 4.713 123.421 118.700 0.013 0.000 2.968 186 N HA 0.156 4.898 4.740 0.003 0.000 0.271 186 N C 1.158 176.665 175.510 -0.005 0.000 1.174 186 N CA 0.140 53.188 53.050 -0.005 0.000 1.096 186 N CB -0.023 38.451 38.487 -0.022 0.000 1.403 186 N HN 0.529 nan 8.380 nan 0.000 0.522 187 R N 0.738 121.238 120.500 -0.000 0.000 2.093 187 R HA 0.087 4.429 4.340 0.003 0.000 0.224 187 R C 0.034 176.329 176.300 -0.008 0.000 1.101 187 R CA 0.800 56.899 56.100 -0.002 0.000 0.979 187 R CB 0.266 30.567 30.300 0.003 0.000 0.877 187 R HN 0.219 nan 8.270 nan 0.000 0.441 188 R N -0.140 120.354 120.500 -0.009 0.000 2.515 188 R HA 0.056 4.398 4.340 0.003 0.000 0.278 188 R C 0.031 176.322 176.300 -0.014 0.000 1.107 188 R CA -0.355 55.738 56.100 -0.011 0.000 0.945 188 R CB 0.677 30.972 30.300 -0.008 0.000 1.219 188 R HN -0.027 nan 8.270 nan 0.000 0.434 189 L N 3.030 124.242 121.223 -0.019 0.000 2.043 189 L HA -0.095 4.246 4.340 0.003 0.000 0.212 189 L C 0.911 177.769 176.870 -0.020 0.000 1.075 189 L CA 2.218 57.045 54.840 -0.023 0.000 0.752 189 L CB -0.062 41.982 42.059 -0.026 0.000 0.891 189 L HN 0.864 nan 8.230 nan 0.000 0.432 190 E N -0.871 119.320 120.200 -0.016 0.000 2.158 190 E HA -0.113 4.238 4.350 0.003 0.000 0.191 190 E C 2.263 178.857 176.600 -0.010 0.000 0.982 190 E CA 1.186 57.577 56.400 -0.014 0.000 0.823 190 E CB -0.227 29.466 29.700 -0.012 0.000 0.766 190 E HN 0.717 nan 8.360 nan 0.000 0.468 191 S N 0.186 115.881 115.700 -0.007 0.000 2.446 191 S HA 0.138 4.610 4.470 0.003 0.000 0.225 191 S C 2.154 176.753 174.600 -0.002 0.000 1.016 191 S CA 0.404 58.602 58.200 -0.003 0.000 0.943 191 S CB 0.027 63.227 63.200 -0.001 0.000 0.786 191 S HN 0.234 nan 8.310 nan 0.000 0.508 192 A N 1.360 124.177 122.820 -0.005 0.000 1.865 192 A HA -0.084 4.238 4.320 0.003 0.000 0.217 192 A C 2.495 180.075 177.584 -0.007 0.000 1.191 192 A CA 1.643 53.676 52.037 -0.006 0.000 0.623 192 A CB -1.614 17.378 19.000 -0.014 0.000 0.826 192 A HN 0.690 nan 8.150 nan 0.000 0.444 193 C N -1.008 118.284 119.300 -0.013 0.000 2.413 193 C HA 0.020 4.482 4.460 0.003 0.000 0.277 193 C C 3.323 178.309 174.990 -0.007 0.000 1.265 193 C CA 0.795 59.804 59.018 -0.015 0.000 1.752 193 C CB -1.438 26.288 27.740 -0.022 0.000 1.998 193 C HN 0.696 nan 8.230 nan 0.000 0.489 194 A N 0.318 123.135 122.820 -0.004 0.000 1.902 194 A HA -0.206 4.116 4.320 0.003 0.000 0.217 194 A C 2.059 179.647 177.584 0.006 0.000 1.181 194 A CA 1.678 53.715 52.037 0.001 0.000 0.623 194 A CB -0.569 18.432 19.000 0.001 0.000 0.818 194 A HN 0.702 nan 8.150 nan 0.000 0.443 195 E N -0.314 119.891 120.200 0.008 0.000 2.077 195 E HA -0.173 4.179 4.350 0.003 0.000 0.193 195 E C 1.970 178.581 176.600 0.019 0.000 0.989 195 E CA 1.263 57.672 56.400 0.015 0.000 0.800 195 E CB -0.297 29.414 29.700 0.018 0.000 0.746 195 E HN 0.634 nan 8.360 nan 0.000 0.452 196 L N 0.401 121.633 121.223 0.015 0.000 2.083 196 L HA -0.185 4.157 4.340 0.003 0.000 0.209 196 L C 2.472 179.353 176.870 0.019 0.000 1.083 196 L CA 0.644 55.495 54.840 0.019 0.000 0.752 196 L CB -0.359 41.707 42.059 0.011 0.000 0.899 196 L HN 0.034 nan 8.230 nan 0.000 0.433 197 V N -0.921 119.000 119.914 0.012 0.000 2.343 197 V HA -0.290 3.832 4.120 0.003 0.000 0.247 197 V C 2.568 178.672 176.094 0.017 0.000 1.051 197 V CA 2.074 64.381 62.300 0.012 0.000 1.036 197 V CB -0.422 31.405 31.823 0.007 0.000 0.654 197 V HN 0.398 nan 8.190 nan 0.000 0.451 198 S N 0.105 115.814 115.700 0.017 0.000 2.370 198 S HA -0.153 4.319 4.470 0.003 0.000 0.226 198 S C 1.895 176.509 174.600 0.023 0.000 1.033 198 S CA 1.581 59.792 58.200 0.018 0.000 1.011 198 S CB -0.400 62.811 63.200 0.017 0.000 0.852 198 S HN 0.477 nan 8.310 nan 0.000 0.457 199 L N 0.672 121.911 121.223 0.028 0.000 2.083 199 L HA -0.062 4.280 4.340 0.003 0.000 0.209 199 L C 2.157 179.048 176.870 0.035 0.000 1.083 199 L CA 0.989 55.849 54.840 0.034 0.000 0.752 199 L CB -0.444 41.640 42.059 0.042 0.000 0.899 199 L HN 0.278 nan 8.230 nan 0.000 0.433 200 L N -0.862 120.381 121.223 0.034 0.000 2.240 200 L HA -0.067 4.274 4.340 0.003 0.000 0.211 200 L C 1.695 178.585 176.870 0.033 0.000 1.106 200 L CA 0.627 55.490 54.840 0.037 0.000 0.793 200 L CB 0.113 42.196 42.059 0.039 0.000 0.927 200 L HN 0.256 nan 8.230 nan 0.000 0.446 201 V N -5.859 114.071 119.914 0.027 0.000 3.392 201 V HA 0.479 4.601 4.120 0.003 0.000 0.294 201 V C 0.691 176.796 176.094 0.019 0.000 1.561 201 V CA -0.011 62.303 62.300 0.023 0.000 1.056 201 V CB -0.246 31.590 31.823 0.021 0.000 0.882 201 V HN 0.077 nan 8.190 nan 0.000 0.440 202 G N 0.000 108.812 108.800 0.019 0.000 5.446 202 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 202 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 202 G CA 0.000 45.110 45.100 0.017 0.000 0.502 202 G HN 0.000 nan 8.290 nan 0.000 0.925