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 3h4e_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE XXNAATETLL VQNANPDcKT DATA SEQUENCE ILKALGPGAT LEEMMTAcQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.183 177.300 -0.195 0.000 1.155 1 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 1 P CB 0.000 31.613 31.700 -0.145 0.000 0.726 2 I N 1.008 121.525 120.570 -0.088 0.000 2.389 2 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 2 I C 0.086 176.172 176.117 -0.052 0.000 0.999 2 I CA -0.851 60.421 61.300 -0.047 0.000 1.129 2 I CB 1.669 39.678 38.000 0.015 0.000 1.288 2 I HN 0.326 nan 8.210 nan 0.000 0.444 3 V N 2.876 122.759 119.914 -0.053 0.000 3.158 3 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 3 V C -0.727 175.349 176.094 -0.030 0.000 1.181 3 V CA -0.865 61.407 62.300 -0.046 0.000 1.054 3 V CB 1.820 33.607 31.823 -0.059 0.000 1.085 3 V HN 0.780 nan 8.190 nan 0.000 0.446 4 Q N 2.145 121.929 119.800 -0.026 0.000 2.274 4 Q HA 0.383 4.723 4.340 -0.000 0.000 0.256 4 Q C -0.165 175.824 176.000 -0.018 0.000 0.927 4 Q CA -0.614 55.177 55.803 -0.019 0.000 0.939 4 Q CB 1.206 29.934 28.738 -0.017 0.000 1.201 4 Q HN 1.007 nan 8.270 nan 0.000 0.426 5 N N 3.369 122.061 118.700 -0.013 0.000 2.443 5 N HA 0.072 4.812 4.740 -0.000 0.000 0.294 5 N C 0.622 176.125 175.510 -0.011 0.000 1.289 5 N CA -0.177 52.866 53.050 -0.012 0.000 0.966 5 N CB 0.133 38.614 38.487 -0.008 0.000 1.122 5 N HN 0.679 nan 8.380 nan 0.000 0.569 6 L N -1.217 120.000 121.223 -0.010 0.000 2.270 6 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 6 L C 1.782 178.647 176.870 -0.008 0.000 1.104 6 L CA 0.825 55.659 54.840 -0.009 0.000 0.804 6 L CB -0.451 41.603 42.059 -0.008 0.000 0.937 6 L HN 0.503 nan 8.230 nan 0.000 0.450 7 Q N 0.240 120.036 119.800 -0.008 0.000 2.415 7 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 7 Q C 1.329 177.324 176.000 -0.008 0.000 0.946 7 Q CA 0.550 56.348 55.803 -0.008 0.000 0.951 7 Q CB 0.294 29.028 28.738 -0.007 0.000 1.026 7 Q HN 0.580 nan 8.270 nan 0.000 0.510 8 G N 0.813 109.608 108.800 -0.009 0.000 2.162 8 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 8 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 8 G C -0.010 174.885 174.900 -0.009 0.000 0.976 8 G CA -0.067 45.027 45.100 -0.010 0.000 0.655 8 G HN 0.213 nan 8.290 nan 0.000 0.533 9 Q N -0.061 119.734 119.800 -0.008 0.000 2.230 9 Q HA 0.598 4.938 4.340 -0.000 0.000 0.248 9 Q C 0.686 176.684 176.000 -0.004 0.000 0.915 9 Q CA -0.501 55.298 55.803 -0.006 0.000 0.900 9 Q CB 0.789 29.524 28.738 -0.005 0.000 1.229 9 Q HN 0.287 nan 8.270 nan 0.000 0.439 10 M N 2.619 122.219 119.600 -0.000 0.000 2.156 10 M HA 0.220 4.700 4.480 -0.000 0.000 0.345 10 M C -0.043 176.265 176.300 0.014 0.000 1.398 10 M CA -0.490 54.812 55.300 0.003 0.000 1.148 10 M CB -0.298 32.306 32.600 0.007 0.000 1.663 10 M HN 0.433 nan 8.290 nan 0.000 0.464 11 V N 0.848 120.769 119.914 0.011 0.000 2.881 11 V HA 0.553 4.673 4.120 -0.000 0.000 0.316 11 V C -0.046 176.074 176.094 0.044 0.000 1.070 11 V CA -0.916 61.403 62.300 0.031 0.000 0.976 11 V CB 2.098 33.933 31.823 0.019 0.000 1.038 11 V HN 0.824 nan 8.190 nan 0.000 0.446 12 H N 2.472 121.533 119.070 -0.015 0.000 2.610 12 H HA 0.468 5.024 4.556 -0.000 0.000 0.336 12 H C -0.779 174.540 175.328 -0.015 0.000 1.087 12 H CA 0.083 56.122 56.048 -0.015 0.000 1.405 12 H CB 1.510 31.263 29.762 -0.015 0.000 1.460 12 H HN 0.922 nan 8.280 nan 0.000 0.538 13 Q N 4.186 123.614 119.800 -0.620 0.000 2.372 13 Q HA 0.314 4.654 4.340 -0.000 0.000 0.273 13 Q C -1.050 174.654 176.000 -0.494 0.000 1.078 13 Q CA -0.801 54.780 55.803 -0.369 0.000 0.806 13 Q CB 1.792 30.407 28.738 -0.203 0.000 1.332 13 Q HN 0.687 nan 8.270 nan 0.000 0.435 14 C N 3.272 122.458 119.300 -0.189 0.000 2.657 14 C HA 0.188 4.648 4.460 -0.000 0.000 0.420 14 C C 1.000 175.935 174.990 -0.093 0.000 1.323 14 C CA -0.333 58.638 59.018 -0.079 0.000 1.894 14 C CB -0.764 26.979 27.740 0.005 0.000 2.681 14 C HN 0.834 nan 8.230 nan 0.000 0.613 15 I N 3.832 124.369 120.570 -0.055 0.000 2.710 15 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 15 I C 0.788 176.891 176.117 -0.024 0.000 1.181 15 I CA 0.525 61.797 61.300 -0.047 0.000 1.430 15 I CB 0.708 38.695 38.000 -0.021 0.000 1.367 15 I HN 0.871 nan 8.210 nan 0.000 0.577 16 S N 6.774 122.457 115.700 -0.027 0.000 2.585 16 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 16 S C -1.796 172.806 174.600 0.004 0.000 1.241 16 S CA -1.151 57.041 58.200 -0.014 0.000 1.041 16 S CB 1.484 64.671 63.200 -0.021 0.000 0.987 16 S HN 0.510 nan 8.310 nan 0.000 0.512 17 P HA -0.110 nan 4.420 nan 0.000 0.216 17 P C 1.537 178.850 177.300 0.021 0.000 1.150 17 P CA 1.159 64.269 63.100 0.018 0.000 0.843 17 P CB 0.073 31.780 31.700 0.013 0.000 0.787 18 R N -1.199 119.309 120.500 0.014 0.000 2.066 18 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 18 R C 2.227 178.544 176.300 0.028 0.000 1.131 18 R CA 1.923 58.033 56.100 0.016 0.000 0.955 18 R CB -0.927 29.376 30.300 0.006 0.000 0.851 18 R HN 0.112 nan 8.270 nan 0.000 0.432 19 T N 1.225 115.791 114.554 0.020 0.000 2.708 19 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 19 T C 1.757 176.506 174.700 0.082 0.000 1.037 19 T CA 1.260 63.377 62.100 0.029 0.000 1.146 19 T CB -0.161 68.699 68.868 -0.014 0.000 0.865 19 T HN 0.118 nan 8.240 nan 0.000 0.435 20 L N 1.067 122.335 121.223 0.075 0.000 1.990 20 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 20 L C 2.594 179.544 176.870 0.133 0.000 1.072 20 L CA 1.670 56.580 54.840 0.117 0.000 0.755 20 L CB -0.581 41.527 42.059 0.081 0.000 0.889 20 L HN 0.280 nan 8.230 nan 0.000 0.432 21 N N -0.260 118.488 118.700 0.080 0.000 2.142 21 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 21 N C 1.765 177.308 175.510 0.055 0.000 1.023 21 N CA 1.382 54.464 53.050 0.054 0.000 0.852 21 N CB -0.085 38.420 38.487 0.031 0.000 0.998 21 N HN 0.300 nan 8.380 nan 0.000 0.424 22 A N 0.407 123.274 122.820 0.077 0.000 1.908 22 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 22 A C 2.158 179.821 177.584 0.131 0.000 1.181 22 A CA 1.476 53.563 52.037 0.083 0.000 0.627 22 A CB -1.423 17.630 19.000 0.087 0.000 0.818 22 A HN 0.740 nan 8.150 nan 0.000 0.445 23 W N 0.456 121.756 121.300 -0.000 0.000 2.381 23 W HA -0.129 4.531 4.660 0.000 0.000 0.301 23 W C 1.722 178.249 176.519 0.013 0.000 1.205 23 W CA 1.761 59.117 57.345 0.018 0.000 1.285 23 W CB -0.195 29.289 29.460 0.040 0.000 1.133 23 W HN 0.183 nan 8.180 nan 0.000 0.521 24 V N 2.053 121.859 119.914 -0.181 0.000 2.332 24 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 24 V C 2.575 178.505 176.094 -0.273 0.000 1.055 24 V CA 2.005 64.137 62.300 -0.280 0.000 1.038 24 V CB -0.755 31.022 31.823 -0.076 0.000 0.651 24 V HN 0.024 nan 8.190 nan 0.000 0.450 25 K N -0.350 119.953 120.400 -0.163 0.000 2.057 25 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 25 K C 2.113 178.605 176.600 -0.180 0.000 1.050 25 K CA 0.930 57.139 56.287 -0.131 0.000 0.935 25 K CB -0.846 31.616 32.500 -0.064 0.000 0.715 25 K HN 0.373 nan 8.250 nan 0.000 0.439 26 V N 1.205 120.990 119.914 -0.215 0.000 2.332 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 26 V C 2.454 178.324 176.094 -0.373 0.000 1.055 26 V CA 1.442 63.605 62.300 -0.229 0.000 1.038 26 V CB -0.296 31.437 31.823 -0.150 0.000 0.651 26 V HN -0.025 nan 8.190 nan 0.000 0.450 27 V N -0.461 119.086 119.914 -0.612 0.000 2.358 27 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 27 V C 2.355 178.224 176.094 -0.376 0.000 1.047 27 V CA 2.034 63.930 62.300 -0.673 0.000 1.035 27 V CB -0.622 30.695 31.823 -0.844 0.000 0.658 27 V HN 0.619 nan 8.190 nan 0.000 0.452 28 E N -0.213 119.838 120.200 -0.249 0.000 2.110 28 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 28 E C 2.196 178.741 176.600 -0.091 0.000 0.988 28 E CA 1.546 57.878 56.400 -0.113 0.000 0.804 28 E CB -0.038 29.605 29.700 -0.096 0.000 0.745 28 E HN 0.692 nan 8.360 nan 0.000 0.458 29 E N -0.257 119.871 120.200 -0.121 0.000 2.216 29 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 29 E C 1.339 177.889 176.600 -0.083 0.000 0.973 29 E CA 0.513 56.863 56.400 -0.082 0.000 0.851 29 E CB 0.431 30.089 29.700 -0.071 0.000 0.804 29 E HN -0.070 nan 8.360 nan 0.000 0.477 30 K N -0.306 120.014 120.400 -0.135 0.000 2.402 30 K HA 0.346 4.666 4.320 -0.000 0.000 0.204 30 K C 0.738 177.235 176.600 -0.172 0.000 1.056 30 K CA 0.496 56.712 56.287 -0.118 0.000 1.069 30 K CB 1.277 33.714 32.500 -0.105 0.000 0.888 30 K HN 0.087 nan 8.250 nan 0.000 0.546 31 A N 1.748 124.400 122.820 -0.279 0.000 5.251 31 A HA -0.302 4.018 4.320 -0.000 0.000 0.334 31 A C 0.458 177.583 177.584 -0.765 0.000 1.764 31 A CA 1.939 53.681 52.037 -0.492 0.000 0.708 31 A CB -1.599 17.371 19.000 -0.050 0.000 1.420 31 A HN 0.269 nan 8.150 nan 0.000 0.394 32 F N 0.896 120.789 119.950 -0.094 0.000 2.855 32 F HA 0.480 5.007 4.527 -0.000 0.000 0.317 32 F C 1.232 177.012 175.800 -0.033 0.000 1.169 32 F CA 0.421 58.356 58.000 -0.109 0.000 1.299 32 F CB 0.565 39.434 39.000 -0.219 0.000 0.962 32 F HN 0.447 nan 8.300 nan 0.000 0.506 33 S N 1.823 117.565 115.700 0.069 0.000 2.558 33 S HA 0.018 4.488 4.470 -0.000 0.000 0.291 33 S C -1.152 173.484 174.600 0.061 0.000 1.306 33 S CA -0.878 57.358 58.200 0.060 0.000 1.056 33 S CB 0.880 64.094 63.200 0.022 0.000 0.836 33 S HN 0.031 nan 8.310 nan 0.000 0.504 34 P HA -0.159 nan 4.420 nan 0.000 0.216 34 P C 1.305 178.640 177.300 0.058 0.000 1.150 34 P CA 1.084 64.219 63.100 0.057 0.000 0.843 34 P CB -0.062 31.664 31.700 0.044 0.000 0.787 35 E N -0.100 120.129 120.200 0.048 0.000 2.478 35 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 35 E C 1.576 178.219 176.600 0.071 0.000 1.046 35 E CA 0.726 57.155 56.400 0.050 0.000 0.870 35 E CB -1.090 28.631 29.700 0.035 0.000 0.818 35 E HN 0.098 nan 8.360 nan 0.000 0.527 36 V N 1.460 121.418 119.914 0.074 0.000 2.626 36 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 36 V C 2.376 178.604 176.094 0.224 0.000 1.067 36 V CA 1.243 63.615 62.300 0.119 0.000 1.081 36 V CB -0.443 31.398 31.823 0.031 0.000 0.686 36 V HN 0.250 nan 8.190 nan 0.000 0.468 37 I N 0.081 120.749 120.570 0.164 0.000 2.193 37 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 37 I C -0.089 176.131 176.117 0.172 0.000 1.084 37 I CA 1.400 62.802 61.300 0.170 0.000 1.365 37 I CB -1.502 36.557 38.000 0.099 0.000 1.064 37 I HN 0.341 nan 8.210 nan 0.000 0.410 38 P HA -0.216 nan 4.420 nan 0.000 0.217 38 P C 1.699 179.050 177.300 0.085 0.000 1.148 38 P CA 1.513 64.661 63.100 0.080 0.000 0.828 38 P CB -0.035 31.698 31.700 0.055 0.000 0.783 39 M N -1.701 117.977 119.600 0.131 0.000 2.132 39 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 39 M C 1.893 178.283 176.300 0.150 0.000 1.065 39 M CA 1.610 56.996 55.300 0.143 0.000 1.122 39 M CB -1.320 31.394 32.600 0.190 0.000 1.365 39 M HN -0.169 nan 8.290 nan 0.000 0.411 40 F N -0.307 119.673 119.950 0.050 0.000 2.075 40 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 40 F C 2.577 178.235 175.800 -0.236 0.000 1.113 40 F CA 2.118 59.975 58.000 -0.237 0.000 1.218 40 F CB -1.096 37.698 39.000 -0.343 0.000 0.984 40 F HN 0.278 nan 8.300 nan 0.000 0.472 41 S N 0.128 115.779 115.700 -0.082 0.000 2.374 41 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 41 S C 2.256 176.714 174.600 -0.237 0.000 1.037 41 S CA 1.557 59.650 58.200 -0.177 0.000 1.024 41 S CB -0.931 62.263 63.200 -0.011 0.000 0.861 41 S HN 0.578 nan 8.310 nan 0.000 0.456 42 A N 1.239 123.969 122.820 -0.149 0.000 1.873 42 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 42 A C 2.184 179.664 177.584 -0.174 0.000 1.186 42 A CA 1.295 53.257 52.037 -0.125 0.000 0.616 42 A CB -0.794 18.172 19.000 -0.057 0.000 0.823 42 A HN 0.576 nan 8.150 nan 0.000 0.442 43 L N 0.657 121.755 121.223 -0.207 0.000 2.353 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 43 L C 1.994 178.662 176.870 -0.336 0.000 1.133 43 L CA 1.297 56.007 54.840 -0.216 0.000 0.798 43 L CB -0.241 41.726 42.059 -0.154 0.000 0.922 43 L HN 0.583 nan 8.230 nan 0.000 0.445 44 S N -2.366 113.043 115.700 -0.485 0.000 2.602 44 S HA 0.044 4.514 4.470 -0.000 0.000 0.240 44 S C 0.525 174.928 174.600 -0.327 0.000 0.992 44 S CA -0.764 57.127 58.200 -0.514 0.000 0.971 44 S CB -0.593 62.073 63.200 -0.890 0.000 0.855 44 S HN 0.324 nan 8.310 nan 0.000 0.481 45 C N 2.657 121.812 119.300 -0.241 0.000 2.592 45 C HA 0.478 4.938 4.460 -0.000 0.000 0.408 45 C C 1.931 176.837 174.990 -0.140 0.000 1.436 45 C CA 1.352 60.272 59.018 -0.164 0.000 1.595 45 C CB -1.635 26.031 27.740 -0.124 0.000 2.487 45 C HN 1.397 nan 8.230 nan 0.000 0.610 46 G N 4.532 113.262 108.800 -0.117 0.000 2.153 46 G HA2 0.018 3.978 3.960 -0.000 0.000 0.252 46 G HA3 0.018 3.978 3.960 -0.000 0.000 0.252 46 G C 0.257 175.102 174.900 -0.091 0.000 0.994 46 G CA 0.353 45.399 45.100 -0.091 0.000 0.698 46 G HN 1.880 nan 8.290 nan 0.000 0.521 47 A N 0.393 123.141 122.820 -0.120 0.000 2.425 47 A HA 0.713 5.033 4.320 -0.000 0.000 0.249 47 A C 1.065 178.622 177.584 -0.044 0.000 1.084 47 A CA 1.003 52.977 52.037 -0.105 0.000 0.781 47 A CB 0.265 19.161 19.000 -0.174 0.000 1.019 47 A HN 1.750 nan 8.150 nan 0.000 0.490 48 T N 0.386 114.945 114.554 0.008 0.000 2.849 48 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 48 T C -1.984 172.758 174.700 0.071 0.000 1.004 48 T CA -1.411 60.721 62.100 0.053 0.000 1.021 48 T CB 0.763 69.694 68.868 0.105 0.000 1.013 48 T HN 0.311 nan 8.240 nan 0.000 0.527 49 P HA -0.155 nan 4.420 nan 0.000 0.216 49 P C 1.756 179.156 177.300 0.167 0.000 1.150 49 P CA 1.103 64.315 63.100 0.187 0.000 0.843 49 P CB 0.019 31.722 31.700 0.004 0.000 0.787 50 Q N -0.170 119.688 119.800 0.098 0.000 2.061 50 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 50 Q C 1.473 177.528 176.000 0.091 0.000 0.984 50 Q CA 1.812 57.668 55.803 0.089 0.000 0.846 50 Q CB -0.471 28.307 28.738 0.065 0.000 0.902 50 Q HN 0.187 nan 8.270 nan 0.000 0.421 51 D N 0.453 120.898 120.400 0.074 0.000 2.117 51 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 51 D C 2.088 178.392 176.300 0.007 0.000 0.987 51 D CA 0.926 54.944 54.000 0.031 0.000 0.829 51 D CB -0.207 40.587 40.800 -0.012 0.000 0.961 51 D HN 0.313 nan 8.370 nan 0.000 0.460 52 L N 0.970 122.205 121.223 0.019 0.000 2.012 52 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 52 L C 2.119 179.035 176.870 0.076 0.000 1.073 52 L CA 0.949 55.786 54.840 -0.005 0.000 0.748 52 L CB -0.439 41.584 42.059 -0.061 0.000 0.891 52 L HN -0.008 nan 8.230 nan 0.000 0.431 53 N N -0.738 118.058 118.700 0.161 0.000 2.166 53 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 53 N C 1.832 177.419 175.510 0.129 0.000 1.019 53 N CA 1.715 54.865 53.050 0.168 0.000 0.856 53 N CB -0.501 38.094 38.487 0.179 0.000 0.993 53 N HN 0.285 nan 8.380 nan 0.000 0.426 54 T N 1.696 116.312 114.554 0.104 0.000 2.720 54 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 54 T C 2.088 176.868 174.700 0.133 0.000 1.037 54 T CA 1.070 63.230 62.100 0.101 0.000 1.144 54 T CB -0.087 68.828 68.868 0.077 0.000 0.864 54 T HN 0.211 nan 8.240 nan 0.000 0.444 55 M N 0.330 119.993 119.600 0.106 0.000 2.086 55 M HA -0.000 4.480 4.480 -0.000 0.000 0.261 55 M C 2.250 178.768 176.300 0.363 0.000 1.067 55 M CA 1.550 56.939 55.300 0.148 0.000 1.116 55 M CB -0.565 31.921 32.600 -0.190 0.000 1.348 55 M HN 0.184 nan 8.290 nan 0.000 0.407 56 L N 0.124 121.504 121.223 0.261 0.000 1.994 56 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 56 L C 2.027 179.047 176.870 0.250 0.000 1.071 56 L CA 1.122 56.133 54.840 0.285 0.000 0.745 56 L CB -1.012 41.143 42.059 0.161 0.000 0.892 56 L HN 0.369 nan 8.230 nan 0.000 0.431 57 N N -0.393 118.420 118.700 0.189 0.000 2.453 57 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 57 N C 1.755 177.352 175.510 0.145 0.000 1.041 57 N CA 1.618 54.757 53.050 0.149 0.000 0.900 57 N CB -0.428 38.131 38.487 0.119 0.000 0.961 57 N HN 0.474 nan 8.380 nan 0.000 0.443 58 T N -2.444 112.217 114.554 0.180 0.000 3.088 58 T HA 0.097 4.447 4.350 -0.000 0.000 0.259 58 T C 0.896 175.666 174.700 0.117 0.000 1.122 58 T CA -0.095 62.093 62.100 0.147 0.000 1.095 58 T CB -0.264 68.706 68.868 0.170 0.000 0.930 58 T HN -0.198 nan 8.240 nan 0.000 0.508 59 V N 2.320 122.319 119.914 0.142 0.000 2.485 59 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 59 V C 1.765 177.911 176.094 0.087 0.000 1.022 59 V CA 0.270 62.620 62.300 0.083 0.000 1.067 59 V CB 0.610 32.503 31.823 0.117 0.000 0.967 59 V HN 0.533 nan 8.190 nan 0.000 0.479 60 G N 3.817 112.650 108.800 0.056 0.000 2.417 60 G HA2 0.201 4.161 3.960 -0.000 0.000 0.212 60 G HA3 0.201 4.161 3.960 -0.000 0.000 0.212 60 G C 0.866 175.793 174.900 0.045 0.000 1.187 60 G CA 0.623 45.750 45.100 0.045 0.000 0.804 60 G HN 0.878 nan 8.290 nan 0.000 0.534 61 G N -1.659 107.161 108.800 0.034 0.000 2.582 61 G HA2 0.364 4.324 3.960 -0.000 0.000 0.232 61 G HA3 0.364 4.324 3.960 -0.000 0.000 0.232 61 G C 0.342 175.293 174.900 0.086 0.000 1.458 61 G CA 0.138 45.215 45.100 -0.038 0.000 1.062 61 G HN 0.468 nan 8.290 nan 0.000 0.566 62 H N -0.889 118.254 119.070 0.121 0.000 2.731 62 H HA -0.133 4.423 4.556 -0.000 0.000 0.305 62 H C 1.738 177.165 175.328 0.165 0.000 1.132 62 H CA 0.953 57.129 56.048 0.213 0.000 1.148 62 H CB -0.883 29.093 29.762 0.357 0.000 1.379 62 H HN 0.400 nan 8.280 nan 0.000 0.398 63 Q N -0.144 119.757 119.800 0.169 0.000 2.226 63 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 63 Q C 2.490 178.557 176.000 0.111 0.000 0.975 63 Q CA 1.248 57.126 55.803 0.125 0.000 0.866 63 Q CB -0.128 28.657 28.738 0.078 0.000 0.915 63 Q HN 0.694 nan 8.270 nan 0.000 0.440 64 A N 1.122 124.018 122.820 0.126 0.000 1.865 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 64 A C 2.354 179.986 177.584 0.081 0.000 1.191 64 A CA 2.124 54.226 52.037 0.108 0.000 0.623 64 A CB -0.838 18.244 19.000 0.136 0.000 0.826 64 A HN 0.375 nan 8.150 nan 0.000 0.444 65 A N -0.966 121.909 122.820 0.091 0.000 1.883 65 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 65 A C 2.160 179.699 177.584 -0.074 0.000 1.186 65 A CA 2.182 54.140 52.037 -0.133 0.000 0.624 65 A CB -0.530 18.201 19.000 -0.449 0.000 0.822 65 A HN 0.433 nan 8.150 nan 0.000 0.444 66 M N -1.083 118.547 119.600 0.049 0.000 2.213 66 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 66 M C 2.173 178.496 176.300 0.038 0.000 1.062 66 M CA 1.777 57.115 55.300 0.064 0.000 1.105 66 M CB -1.213 31.457 32.600 0.116 0.000 1.385 66 M HN 0.579 nan 8.290 nan 0.000 0.417 67 Q N 0.027 119.848 119.800 0.036 0.000 2.137 67 Q HA 0.055 4.395 4.340 -0.000 0.000 0.198 67 Q C 2.005 178.009 176.000 0.007 0.000 0.960 67 Q CA 1.320 57.140 55.803 0.028 0.000 0.847 67 Q CB -0.126 28.632 28.738 0.033 0.000 0.915 67 Q HN 0.460 nan 8.270 nan 0.000 0.448 68 M N -0.736 118.854 119.600 -0.016 0.000 2.159 68 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 68 M C 1.731 178.005 176.300 -0.044 0.000 1.063 68 M CA 0.999 56.277 55.300 -0.038 0.000 1.110 68 M CB -0.241 32.315 32.600 -0.074 0.000 1.374 68 M HN 0.303 nan 8.290 nan 0.000 0.411 69 L N 0.633 121.825 121.223 -0.052 0.000 2.046 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 69 L C 2.127 179.003 176.870 0.011 0.000 1.077 69 L CA 1.945 56.761 54.840 -0.041 0.000 0.747 69 L CB -0.605 41.425 42.059 -0.048 0.000 0.896 69 L HN 0.154 nan 8.230 nan 0.000 0.432 70 K N -0.528 119.889 120.400 0.029 0.000 2.032 70 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 70 K C 1.973 178.593 176.600 0.033 0.000 1.048 70 K CA 2.001 58.319 56.287 0.052 0.000 0.927 70 K CB -0.182 32.348 32.500 0.050 0.000 0.712 70 K HN 0.471 nan 8.250 nan 0.000 0.441 71 E N -0.163 120.043 120.200 0.010 0.000 2.051 71 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 71 E C 2.045 178.634 176.600 -0.018 0.000 0.991 71 E CA 1.608 58.005 56.400 -0.005 0.000 0.799 71 E CB -0.086 29.608 29.700 -0.011 0.000 0.748 71 E HN 0.261 nan 8.360 nan 0.000 0.449 72 T N 1.309 115.851 114.554 -0.019 0.000 2.720 72 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 72 T C 1.948 176.631 174.700 -0.028 0.000 1.037 72 T CA 0.972 63.054 62.100 -0.031 0.000 1.144 72 T CB -0.199 68.653 68.868 -0.027 0.000 0.864 72 T HN 0.109 nan 8.240 nan 0.000 0.444 73 I N 1.417 122.009 120.570 0.038 0.000 2.226 73 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 73 I C 2.419 178.530 176.117 -0.010 0.000 1.100 73 I CA 0.950 62.319 61.300 0.115 0.000 1.374 73 I CB -0.339 37.817 38.000 0.260 0.000 1.057 73 I HN 0.166 nan 8.210 nan 0.000 0.413 74 N N 0.814 119.506 118.700 -0.013 0.000 2.120 74 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 74 N C 1.714 177.155 175.510 -0.116 0.000 1.024 74 N CA 1.319 54.340 53.050 -0.048 0.000 0.852 74 N CB -0.313 38.163 38.487 -0.018 0.000 1.003 74 N HN 0.436 nan 8.380 nan 0.000 0.424 75 E N 0.712 120.841 120.200 -0.120 0.000 2.058 75 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 75 E C 1.655 178.101 176.600 -0.257 0.000 0.997 75 E CA 0.936 57.249 56.400 -0.144 0.000 0.801 75 E CB 0.007 29.639 29.700 -0.113 0.000 0.746 75 E HN 0.322 nan 8.360 nan 0.000 0.450 76 E N 0.345 120.292 120.200 -0.422 0.000 2.110 76 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 76 E C 2.044 178.021 176.600 -1.038 0.000 0.988 76 E CA 0.981 56.878 56.400 -0.838 0.000 0.804 76 E CB -0.250 28.633 29.700 -1.363 0.000 0.745 76 E HN 0.261 nan 8.360 nan 0.000 0.458 77 A N 1.625 123.943 122.820 -0.838 0.000 1.877 77 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 77 A C 2.454 179.981 177.584 -0.094 0.000 1.186 77 A CA 2.133 53.914 52.037 -0.427 0.000 0.620 77 A CB -0.642 18.278 19.000 -0.133 0.000 0.822 77 A HN 0.272 nan 8.150 nan 0.000 0.443 78 A N -0.281 122.475 122.820 -0.108 0.000 1.902 78 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 78 A C 1.977 179.542 177.584 -0.031 0.000 1.181 78 A CA 2.224 54.237 52.037 -0.041 0.000 0.623 78 A CB -0.523 18.445 19.000 -0.055 0.000 0.818 78 A HN 0.551 nan 8.150 nan 0.000 0.443 79 E N -0.603 119.547 120.200 -0.083 0.000 2.110 79 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 79 E C 1.798 178.405 176.600 0.012 0.000 0.988 79 E CA 1.409 57.772 56.400 -0.061 0.000 0.804 79 E CB -0.423 29.219 29.700 -0.097 0.000 0.745 79 E HN 0.737 nan 8.360 nan 0.000 0.458 80 W N 1.251 122.493 121.300 -0.096 0.000 2.355 80 W HA -0.167 4.493 4.660 -0.000 0.000 0.309 80 W C 0.936 177.520 176.519 0.108 0.000 1.206 80 W CA 1.822 59.227 57.345 0.099 0.000 1.284 80 W CB -0.364 29.226 29.460 0.217 0.000 1.145 80 W HN 0.083 nan 8.180 nan 0.000 0.502 81 D N 0.035 120.567 120.400 0.221 0.000 2.149 81 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 81 D C 2.210 178.478 176.300 -0.054 0.000 0.990 81 D CA 1.454 55.514 54.000 0.100 0.000 0.839 81 D CB -0.494 40.383 40.800 0.127 0.000 0.948 81 D HN 0.227 nan 8.370 nan 0.000 0.460 82 R N 0.228 120.685 120.500 -0.073 0.000 2.081 82 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 82 R C 2.136 178.314 176.300 -0.204 0.000 1.131 82 R CA 0.845 56.878 56.100 -0.110 0.000 0.960 82 R CB -0.124 30.121 30.300 -0.091 0.000 0.856 82 R HN 0.202 nan 8.270 nan 0.000 0.436 83 L N -1.039 119.983 121.223 -0.335 0.000 2.509 83 L HA 0.049 4.389 4.340 -0.000 0.000 0.222 83 L C 0.093 176.430 176.870 -0.889 0.000 1.123 83 L CA 0.408 54.906 54.840 -0.572 0.000 0.856 83 L CB 0.155 41.806 42.059 -0.680 0.000 0.985 83 L HN 0.212 nan 8.230 nan 0.000 0.456 84 H N -0.423 118.374 119.070 -0.455 0.000 2.569 84 H HA 0.227 4.783 4.556 -0.000 0.000 0.247 84 H C -2.362 172.832 175.328 -0.225 0.000 1.346 84 H CA -1.760 54.020 56.048 -0.447 0.000 1.502 84 H CB 0.499 29.753 29.762 -0.845 0.000 1.512 84 H HN -0.132 nan 8.280 nan 0.000 0.502 85 P HA -0.019 nan 4.420 nan 0.000 0.256 85 P C -0.056 177.250 177.300 0.011 0.000 1.688 85 P CA -0.270 62.814 63.100 -0.026 0.000 1.162 85 P CB -0.035 31.639 31.700 -0.043 0.000 1.870 86 V N 1.571 121.512 119.914 0.044 0.000 2.644 86 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 86 V C 1.496 177.616 176.094 0.043 0.000 1.058 86 V CA 0.548 62.885 62.300 0.061 0.000 1.228 86 V CB -1.891 29.985 31.823 0.088 0.000 0.861 86 V HN 0.658 nan 8.190 nan 0.000 0.484 87 H N 2.561 121.655 119.070 0.040 0.000 2.683 87 H HA 0.744 5.300 4.556 -0.000 0.000 0.339 87 H C 0.574 175.921 175.328 0.032 0.000 1.081 87 H CA -0.423 55.643 56.048 0.029 0.000 1.432 87 H CB 0.714 30.491 29.762 0.026 0.000 1.462 87 H HN 1.411 nan 8.280 nan 0.000 0.557 88 A N 2.130 124.965 122.820 0.024 0.000 2.440 88 A HA 0.662 4.982 4.320 -0.000 0.000 0.251 88 A C 1.310 178.908 177.584 0.022 0.000 1.089 88 A CA 0.671 52.722 52.037 0.024 0.000 0.779 88 A CB -0.574 18.437 19.000 0.018 0.000 1.022 88 A HN 2.400 nan 8.150 nan 0.000 0.492 89 G N 1.780 110.594 108.800 0.023 0.000 2.369 89 G HA2 0.431 4.391 3.960 -0.000 0.000 0.293 89 G HA3 0.431 4.391 3.960 -0.000 0.000 0.293 89 G C -3.280 171.633 174.900 0.022 0.000 1.301 89 G CA -0.405 44.708 45.100 0.021 0.000 0.913 89 G HN 0.878 nan 8.290 nan 0.000 0.540 90 P HA 0.673 nan 4.420 nan 0.000 0.290 90 P C -0.187 177.124 177.300 0.019 0.000 1.275 90 P CA -0.639 62.471 63.100 0.017 0.000 0.841 90 P CB 1.295 33.003 31.700 0.013 0.000 1.042 91 I N 1.071 121.651 120.570 0.017 0.000 2.396 91 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 91 I C 1.144 177.270 176.117 0.016 0.000 1.056 91 I CA -1.435 59.876 61.300 0.018 0.000 1.365 91 I CB -0.522 37.484 38.000 0.011 0.000 1.407 91 I HN 0.715 nan 8.210 nan 0.000 0.509 92 A N 7.974 130.807 122.820 0.022 0.000 2.583 92 A HA 0.336 4.656 4.320 -0.000 0.000 0.231 92 A C -2.086 175.511 177.584 0.022 0.000 1.065 92 A CA -0.569 51.482 52.037 0.023 0.000 0.760 92 A CB -0.766 18.253 19.000 0.031 0.000 1.001 92 A HN 0.739 nan 8.150 nan 0.000 0.509 93 P HA 0.307 nan 4.420 nan 0.000 0.267 93 P C 0.762 178.079 177.300 0.029 0.000 1.205 93 P CA 1.573 64.684 63.100 0.018 0.000 0.765 93 P CB 0.523 32.232 31.700 0.015 0.000 0.828 94 G N 1.462 110.278 108.800 0.027 0.000 2.221 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 94 G C -0.140 174.815 174.900 0.092 0.000 1.041 94 G CA -0.200 44.928 45.100 0.047 0.000 0.807 94 G HN 0.595 nan 8.290 nan 0.000 0.502 95 Q N -1.525 118.309 119.800 0.056 0.000 2.615 95 Q HA 0.738 5.078 4.340 -0.000 0.000 0.298 95 Q C -0.041 175.932 176.000 -0.046 0.000 1.023 95 Q CA -0.961 54.863 55.803 0.036 0.000 0.768 95 Q CB 1.527 30.295 28.738 0.050 0.000 1.500 95 Q HN 0.363 nan 8.270 nan 0.000 0.441 96 M N 0.851 120.381 119.600 -0.116 0.000 2.724 96 M HA 0.482 4.962 4.480 -0.000 0.000 0.310 96 M C -0.301 176.014 176.300 0.026 0.000 1.217 96 M CA -0.856 54.378 55.300 -0.109 0.000 0.894 96 M CB 1.947 34.381 32.600 -0.278 0.000 1.719 96 M HN 0.469 nan 8.290 nan 0.000 0.479 97 R N 0.695 121.235 120.500 0.066 0.000 2.537 97 R HA 0.208 4.548 4.340 -0.000 0.000 0.280 97 R C -0.703 175.799 176.300 0.337 0.000 1.058 97 R CA -0.292 55.904 56.100 0.160 0.000 1.057 97 R CB 0.321 30.704 30.300 0.139 0.000 0.973 97 R HN 0.560 nan 8.270 nan 0.000 0.438 98 E N 3.261 123.595 120.200 0.223 0.000 2.442 98 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 98 E C -1.967 174.730 176.600 0.160 0.000 1.004 98 E CA -1.302 55.204 56.400 0.178 0.000 0.928 98 E CB 0.488 30.250 29.700 0.103 0.000 0.937 98 E HN 0.497 nan 8.360 nan 0.000 0.446 99 P HA 0.177 nan 4.420 nan 0.000 0.292 99 P C -0.396 176.916 177.300 0.019 0.000 1.287 99 P CA -0.151 62.766 63.100 -0.306 0.000 0.800 99 P CB 0.802 31.826 31.700 -1.126 0.000 0.945 100 R N 1.659 122.192 120.500 0.054 0.000 2.580 100 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 100 R C 1.855 178.198 176.300 0.071 0.000 1.125 100 R CA 0.277 56.479 56.100 0.171 0.000 1.188 100 R CB -1.514 28.861 30.300 0.125 0.000 1.155 100 R HN 0.619 nan 8.270 nan 0.000 0.586 101 G N -0.112 108.814 108.800 0.210 0.000 2.440 101 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 101 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 101 G C 1.788 176.707 174.900 0.031 0.000 1.154 101 G CA 1.798 46.973 45.100 0.125 0.000 0.767 101 G HN 1.139 nan 8.290 nan 0.000 0.552 102 S N 0.287 115.997 115.700 0.017 0.000 2.515 102 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 102 S C 1.599 176.150 174.600 -0.081 0.000 0.987 102 S CA 1.381 59.567 58.200 -0.024 0.000 0.936 102 S CB -0.037 63.166 63.200 0.006 0.000 0.766 102 S HN 0.293 nan 8.310 nan 0.000 0.528 103 D N 1.944 122.283 120.400 -0.102 0.000 2.137 103 D HA 0.128 4.768 4.640 -0.000 0.000 0.202 103 D C 1.848 177.984 176.300 -0.274 0.000 0.970 103 D CA 0.862 54.793 54.000 -0.115 0.000 0.837 103 D CB -0.283 40.448 40.800 -0.114 0.000 0.981 103 D HN 0.432 nan 8.370 nan 0.000 0.475 104 I N 1.191 121.488 120.570 -0.456 0.000 2.361 104 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 104 I C 2.088 177.739 176.117 -0.777 0.000 1.133 104 I CA 0.834 61.749 61.300 -0.642 0.000 1.413 104 I CB -0.059 37.387 38.000 -0.924 0.000 1.073 104 I HN -0.097 nan 8.210 nan 0.000 0.424 105 A N 0.152 122.548 122.820 -0.706 0.000 2.251 105 A HA 0.353 4.673 4.320 -0.000 0.000 0.209 105 A C 1.838 179.041 177.584 -0.634 0.000 1.187 105 A CA 0.640 51.980 52.037 -1.163 0.000 0.823 105 A CB -0.576 18.127 19.000 -0.494 0.000 0.846 105 A HN 0.539 nan 8.150 nan 0.000 0.486 106 G N -1.628 106.966 108.800 -0.344 0.000 2.148 106 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 106 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 106 G C 0.899 175.766 174.900 -0.054 0.000 0.981 106 G CA 1.086 46.110 45.100 -0.127 0.000 0.670 106 G HN 0.437 nan 8.290 nan 0.000 0.528 107 T N -0.008 114.507 114.554 -0.065 0.000 2.937 107 T HA 0.115 4.465 4.350 -0.000 0.000 0.260 107 T C 2.315 177.016 174.700 0.002 0.000 1.051 107 T CA 2.313 64.403 62.100 -0.017 0.000 1.141 107 T CB -0.076 68.784 68.868 -0.014 0.000 0.879 107 T HN 1.019 nan 8.240 nan 0.000 0.459 108 T N -0.194 114.364 114.554 0.005 0.000 3.145 108 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 108 T C 0.434 175.167 174.700 0.055 0.000 1.003 108 T CA -0.481 61.636 62.100 0.029 0.000 0.901 108 T CB 0.053 68.942 68.868 0.035 0.000 1.112 108 T HN 0.277 nan 8.240 nan 0.000 0.535 109 S N 1.196 116.933 115.700 0.061 0.000 2.607 109 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 109 S C 0.051 174.676 174.600 0.041 0.000 1.086 109 S CA -0.594 57.667 58.200 0.102 0.000 0.995 109 S CB 1.613 64.968 63.200 0.258 0.000 1.084 109 S HN 0.489 nan 8.310 nan 0.000 0.507 110 T N -0.483 114.071 114.554 -0.000 0.000 2.881 110 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 110 T C 1.057 175.729 174.700 -0.047 0.000 0.982 110 T CA -0.774 61.306 62.100 -0.034 0.000 0.989 110 T CB 0.650 69.479 68.868 -0.065 0.000 1.058 110 T HN 0.528 nan 8.240 nan 0.000 0.529 111 L N 1.498 122.681 121.223 -0.067 0.000 2.042 111 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 111 L C 3.167 179.958 176.870 -0.131 0.000 1.076 111 L CA 2.754 57.533 54.840 -0.102 0.000 0.749 111 L CB -1.750 40.210 42.059 -0.165 0.000 0.893 111 L HN 0.976 nan 8.230 nan 0.000 0.432 112 Q N -0.341 119.374 119.800 -0.141 0.000 2.061 112 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 112 Q C 2.106 177.977 176.000 -0.215 0.000 0.984 112 Q CA 2.140 57.848 55.803 -0.157 0.000 0.846 112 Q CB -1.098 27.557 28.738 -0.138 0.000 0.902 112 Q HN 0.769 nan 8.270 nan 0.000 0.421 113 E N 0.056 120.094 120.200 -0.271 0.000 2.072 113 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 113 E C 2.403 178.697 176.600 -0.511 0.000 0.985 113 E CA 1.171 57.238 56.400 -0.554 0.000 0.801 113 E CB -0.082 29.238 29.700 -0.633 0.000 0.750 113 E HN 0.774 nan 8.360 nan 0.000 0.452 114 Q N 0.558 120.302 119.800 -0.093 0.000 2.061 114 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 114 Q C 2.299 178.353 176.000 0.090 0.000 0.984 114 Q CA 1.313 57.219 55.803 0.171 0.000 0.846 114 Q CB -0.188 28.625 28.738 0.125 0.000 0.902 114 Q HN 0.339 nan 8.270 nan 0.000 0.421 115 I N 0.359 120.922 120.570 -0.012 0.000 2.226 115 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 115 I C 2.345 178.452 176.117 -0.017 0.000 1.100 115 I CA 1.097 62.397 61.300 0.001 0.000 1.374 115 I CB -0.773 37.208 38.000 -0.033 0.000 1.057 115 I HN 0.320 nan 8.210 nan 0.000 0.413 116 G N 0.711 109.434 108.800 -0.128 0.000 2.514 116 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 116 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 116 G C 1.359 176.222 174.900 -0.062 0.000 1.198 116 G CA 0.542 45.539 45.100 -0.172 0.000 0.780 116 G HN 0.316 nan 8.290 nan 0.000 0.565 117 W N 0.568 121.856 121.300 -0.021 0.000 2.358 117 W HA 0.062 4.722 4.660 -0.000 0.000 0.303 117 W C 2.824 179.351 176.519 0.014 0.000 1.208 117 W CA 0.937 58.264 57.345 -0.029 0.000 1.274 117 W CB -0.758 28.663 29.460 -0.066 0.000 1.138 117 W HN 0.250 nan 8.180 nan 0.000 0.515 118 M N -0.356 119.384 119.600 0.233 0.000 2.254 118 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 118 M C 1.701 178.067 176.300 0.110 0.000 1.066 118 M CA 2.099 57.482 55.300 0.139 0.000 1.123 118 M CB -0.653 32.005 32.600 0.097 0.000 1.388 118 M HN -0.105 nan 8.290 nan 0.000 0.425 119 T N -3.773 110.846 114.554 0.109 0.000 3.092 119 T HA 0.107 4.457 4.350 -0.000 0.000 0.258 119 T C 0.481 175.238 174.700 0.096 0.000 1.031 119 T CA -0.410 61.736 62.100 0.077 0.000 0.925 119 T CB -0.333 68.563 68.868 0.047 0.000 1.036 119 T HN 0.311 nan 8.240 nan 0.000 0.544 120 H N 1.992 121.087 119.070 0.043 0.000 2.660 120 H HA 0.317 4.873 4.556 -0.000 0.000 0.374 120 H C -0.566 174.784 175.328 0.038 0.000 1.291 120 H CA 0.140 56.213 56.048 0.040 0.000 1.437 120 H CB 0.786 30.592 29.762 0.073 0.000 1.509 120 H HN 0.194 nan 8.280 nan 0.000 0.614 121 N N 3.001 121.396 118.700 -0.508 0.000 2.573 121 N HA 0.260 5.000 4.740 -0.000 0.000 0.262 121 N C -2.710 172.678 175.510 -0.204 0.000 1.029 121 N CA -1.500 51.399 53.050 -0.252 0.000 0.882 121 N CB 1.068 39.432 38.487 -0.204 0.000 1.204 121 N HN 0.383 nan 8.380 nan 0.000 0.519 122 P HA 0.477 nan 4.420 nan 0.000 0.276 122 P C -2.753 174.662 177.300 0.190 0.000 1.244 122 P CA -1.344 61.807 63.100 0.084 0.000 0.801 122 P CB 0.151 31.903 31.700 0.087 0.000 1.006 123 P HA 0.221 nan 4.420 nan 0.000 0.274 123 P C -0.470 176.912 177.300 0.136 0.000 1.231 123 P CA 0.168 63.362 63.100 0.156 0.000 0.790 123 P CB 0.419 32.172 31.700 0.089 0.000 0.951 124 I N 3.868 124.525 120.570 0.145 0.000 2.337 124 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 124 I C -2.042 174.073 176.117 -0.003 0.000 1.041 124 I CA -2.378 58.948 61.300 0.043 0.000 1.199 124 I CB 1.596 39.578 38.000 -0.029 0.000 1.370 124 I HN 0.090 nan 8.210 nan 0.000 0.470 125 P HA 0.005 nan 4.420 nan 0.000 0.226 125 P C 1.382 178.593 177.300 -0.147 0.000 1.783 125 P CA -0.107 62.958 63.100 -0.058 0.000 0.980 125 P CB -0.194 31.476 31.700 -0.050 0.000 1.967 126 V N -0.676 119.133 119.914 -0.176 0.000 2.453 126 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 126 V C 2.199 178.154 176.094 -0.232 0.000 1.068 126 V CA 2.311 64.426 62.300 -0.308 0.000 1.070 126 V CB -1.977 29.667 31.823 -0.299 0.000 0.664 126 V HN 0.315 nan 8.190 nan 0.000 0.461 127 G N -0.098 108.634 108.800 -0.113 0.000 2.421 127 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.216 127 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.216 127 G C 1.513 176.338 174.900 -0.125 0.000 1.171 127 G CA 0.844 45.899 45.100 -0.076 0.000 0.775 127 G HN 0.534 nan 8.290 nan 0.000 0.543 128 E N 0.321 120.439 120.200 -0.137 0.000 2.152 128 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 128 E C 2.590 179.070 176.600 -0.199 0.000 0.983 128 E CA 0.223 56.541 56.400 -0.137 0.000 0.818 128 E CB -0.077 29.567 29.700 -0.093 0.000 0.758 128 E HN 0.523 nan 8.360 nan 0.000 0.467 129 I N 0.297 120.688 120.570 -0.298 0.000 2.163 129 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 129 I C 2.443 178.085 176.117 -0.791 0.000 1.081 129 I CA 0.983 61.985 61.300 -0.496 0.000 1.353 129 I CB -0.336 37.271 38.000 -0.655 0.000 1.054 129 I HN 0.041 nan 8.210 nan 0.000 0.407 130 Y N 2.121 121.897 120.300 -0.872 0.000 2.207 130 Y HA -0.304 4.246 4.550 -0.000 0.000 0.287 130 Y C 2.530 178.206 175.900 -0.373 0.000 1.156 130 Y CA 1.717 59.346 58.100 -0.784 0.000 1.182 130 Y CB -0.496 37.678 38.460 -0.478 0.000 0.979 130 Y HN 0.083 nan 8.280 nan 0.000 0.521 131 K N 0.222 120.462 120.400 -0.266 0.000 2.097 131 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 131 K C 2.480 179.024 176.600 -0.093 0.000 1.049 131 K CA 1.429 57.607 56.287 -0.183 0.000 0.933 131 K CB -0.274 32.148 32.500 -0.129 0.000 0.717 131 K HN 0.238 nan 8.250 nan 0.000 0.442 132 R N -0.380 120.055 120.500 -0.108 0.000 2.081 132 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 132 R C 1.690 178.088 176.300 0.163 0.000 1.131 132 R CA 1.788 57.898 56.100 0.017 0.000 0.960 132 R CB -0.214 30.103 30.300 0.029 0.000 0.856 132 R HN 0.330 nan 8.270 nan 0.000 0.436 133 W N 0.751 122.057 121.300 0.010 0.000 2.358 133 W HA -0.069 4.591 4.660 -0.000 0.000 0.303 133 W C 2.029 178.520 176.519 -0.048 0.000 1.208 133 W CA 0.296 57.651 57.345 0.017 0.000 1.274 133 W CB -0.965 28.550 29.460 0.092 0.000 1.138 133 W HN 0.108 nan 8.180 nan 0.000 0.515 134 I N 0.024 120.639 120.570 0.074 0.000 2.226 134 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 134 I C 2.285 178.337 176.117 -0.108 0.000 1.100 134 I CA 1.406 62.646 61.300 -0.100 0.000 1.374 134 I CB -0.604 37.226 38.000 -0.283 0.000 1.057 134 I HN -0.170 nan 8.210 nan 0.000 0.413 135 I N 0.221 120.764 120.570 -0.044 0.000 2.394 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 135 I C 2.442 178.552 176.117 -0.011 0.000 1.136 135 I CA 1.147 62.428 61.300 -0.032 0.000 1.425 135 I CB -0.197 37.823 38.000 0.033 0.000 1.079 135 I HN 0.238 nan 8.210 nan 0.000 0.425 136 L N 0.470 121.712 121.223 0.032 0.000 1.989 136 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 136 L C 2.697 179.557 176.870 -0.017 0.000 1.071 136 L CA 1.830 56.687 54.840 0.028 0.000 0.749 136 L CB -1.101 41.000 42.059 0.070 0.000 0.890 136 L HN 0.308 nan 8.230 nan 0.000 0.431 137 G N -0.142 108.642 108.800 -0.026 0.000 2.446 137 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 137 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 137 G C 1.598 176.419 174.900 -0.131 0.000 1.168 137 G CA 0.716 45.773 45.100 -0.072 0.000 0.771 137 G HN 0.248 nan 8.290 nan 0.000 0.551 138 L N 0.380 121.519 121.223 -0.140 0.000 2.046 138 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 138 L C 2.771 179.565 176.870 -0.126 0.000 1.077 138 L CA 0.856 55.601 54.840 -0.159 0.000 0.747 138 L CB -0.460 41.512 42.059 -0.145 0.000 0.896 138 L HN 0.134 nan 8.230 nan 0.000 0.432 139 N N 0.476 119.130 118.700 -0.075 0.000 2.104 139 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 139 N C 1.754 177.219 175.510 -0.075 0.000 1.024 139 N CA 1.289 54.309 53.050 -0.050 0.000 0.853 139 N CB -0.165 38.310 38.487 -0.020 0.000 1.008 139 N HN 0.334 nan 8.380 nan 0.000 0.424 140 K N 0.616 120.962 120.400 -0.090 0.000 2.032 140 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 140 K C 2.128 178.637 176.600 -0.151 0.000 1.048 140 K CA 1.012 57.242 56.287 -0.096 0.000 0.927 140 K CB -0.227 32.219 32.500 -0.090 0.000 0.712 140 K HN 0.174 nan 8.250 nan 0.000 0.441 141 I N 0.641 121.047 120.570 -0.273 0.000 2.226 141 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 141 I C 2.240 178.092 176.117 -0.441 0.000 1.100 141 I CA 0.966 61.953 61.300 -0.522 0.000 1.374 141 I CB -0.290 37.163 38.000 -0.912 0.000 1.057 141 I HN -0.046 nan 8.210 nan 0.000 0.413 142 V N 0.814 120.586 119.914 -0.237 0.000 2.343 142 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 142 V C 2.598 178.693 176.094 0.002 0.000 1.051 142 V CA 1.874 64.139 62.300 -0.057 0.000 1.036 142 V CB -0.689 31.139 31.823 0.008 0.000 0.654 142 V HN 0.370 nan 8.190 nan 0.000 0.451 143 R N -1.008 119.480 120.500 -0.019 0.000 2.075 143 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 143 R C 2.363 178.687 176.300 0.041 0.000 1.126 143 R CA 1.486 57.590 56.100 0.008 0.000 0.963 143 R CB -0.294 30.001 30.300 -0.007 0.000 0.858 143 R HN 0.431 nan 8.270 nan 0.000 0.435 144 M N -0.686 118.945 119.600 0.051 0.000 2.117 144 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 144 M C 1.244 177.699 176.300 0.260 0.000 1.065 144 M CA 1.552 56.932 55.300 0.134 0.000 1.114 144 M CB -0.070 32.623 32.600 0.154 0.000 1.361 144 M HN 0.129 nan 8.290 nan 0.000 0.408 145 Y N -0.219 120.062 120.300 -0.031 0.000 2.529 145 Y HA 0.146 4.696 4.550 -0.000 0.000 0.290 145 Y C 1.425 177.337 175.900 0.020 0.000 1.177 145 Y CA -0.436 57.669 58.100 0.009 0.000 1.305 145 Y CB -0.742 37.746 38.460 0.047 0.000 1.047 145 Y HN 0.022 nan 8.280 nan 0.000 0.522 146 S N 2.113 117.901 115.700 0.147 0.000 2.509 146 S HA 0.026 4.496 4.470 -0.000 0.000 0.287 146 S C -1.301 173.321 174.600 0.037 0.000 1.248 146 S CA -1.102 57.142 58.200 0.073 0.000 1.089 146 S CB 0.642 63.864 63.200 0.037 0.000 0.900 146 S HN 0.125 nan 8.310 nan 0.000 0.496 147 P HA 0.127 nan 4.420 nan 0.000 0.221 147 P C -0.174 177.123 177.300 -0.007 0.000 1.155 147 P CA 0.651 63.754 63.100 0.005 0.000 0.812 147 P CB 0.163 31.869 31.700 0.010 0.000 0.801 148 T N -0.985 113.562 114.554 -0.012 0.000 2.886 148 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 148 T C -0.488 174.189 174.700 -0.038 0.000 1.012 148 T CA -0.521 61.566 62.100 -0.021 0.000 0.982 148 T CB 1.856 70.712 68.868 -0.021 0.000 1.018 148 T HN -0.180 nan 8.240 nan 0.000 0.451 149 S N 1.217 116.896 115.700 -0.035 0.000 2.572 149 S HA 0.157 4.626 4.470 -0.000 0.000 0.279 149 S C 1.452 176.005 174.600 -0.078 0.000 1.341 149 S CA -0.597 57.574 58.200 -0.048 0.000 1.043 149 S CB 0.063 63.245 63.200 -0.030 0.000 0.887 149 S HN 0.625 nan 8.310 nan 0.000 0.516 150 I N 4.805 125.302 120.570 -0.122 0.000 2.567 150 I HA -0.058 4.112 4.170 -0.000 0.000 0.257 150 I C 1.606 177.659 176.117 -0.107 0.000 1.184 150 I CA 1.380 62.554 61.300 -0.210 0.000 1.451 150 I CB -0.332 37.479 38.000 -0.314 0.000 1.089 150 I HN 0.781 nan 8.210 nan 0.000 0.441 151 L N -0.084 121.114 121.223 -0.042 0.000 2.362 151 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 151 L C 1.063 177.953 176.870 0.032 0.000 1.134 151 L CA 0.716 55.563 54.840 0.012 0.000 0.807 151 L CB -0.696 41.369 42.059 0.010 0.000 0.927 151 L HN 0.179 nan 8.230 nan 0.000 0.447 152 D N -0.133 120.277 120.400 0.015 0.000 2.325 152 D HA 0.152 4.792 4.640 -0.000 0.000 0.225 152 D C 0.490 176.825 176.300 0.059 0.000 1.096 152 D CA 0.319 54.337 54.000 0.030 0.000 0.844 152 D CB 0.526 41.334 40.800 0.013 0.000 0.925 152 D HN 0.103 nan 8.370 nan 0.000 0.513 153 I N 2.033 122.656 120.570 0.089 0.000 2.291 153 I HA 0.250 4.419 4.170 -0.000 0.000 0.290 153 I C 0.207 176.521 176.117 0.328 0.000 1.050 153 I CA -0.213 61.194 61.300 0.178 0.000 1.245 153 I CB 0.298 38.375 38.000 0.128 0.000 1.405 153 I HN -0.326 nan 8.210 nan 0.000 0.478 154 R N 4.462 125.110 120.500 0.247 0.000 2.575 154 R HA 0.346 4.686 4.340 -0.000 0.000 0.293 154 R C -0.409 175.856 176.300 -0.058 0.000 0.983 154 R CA -0.886 55.283 56.100 0.115 0.000 0.887 154 R CB 2.437 32.763 30.300 0.043 0.000 1.184 154 R HN 0.508 nan 8.270 nan 0.000 0.445 155 Q N 1.562 121.048 119.800 -0.523 0.000 2.274 155 Q HA 0.098 4.438 4.340 -0.000 0.000 0.280 155 Q C 0.222 176.111 176.000 -0.185 0.000 1.047 155 Q CA 0.055 55.527 55.803 -0.552 0.000 0.907 155 Q CB 0.795 29.000 28.738 -0.888 0.000 1.171 155 Q HN 0.832 nan 8.270 nan 0.000 0.381 156 G N 4.480 113.242 108.800 -0.063 0.000 2.690 156 G HA2 0.052 4.012 3.960 -0.000 0.000 0.239 156 G HA3 0.052 4.012 3.960 -0.000 0.000 0.239 156 G C -1.914 172.965 174.900 -0.034 0.000 1.233 156 G CA -1.007 44.078 45.100 -0.025 0.000 0.847 156 G HN 0.655 nan 8.290 nan 0.000 0.588 157 P HA 0.031 nan 4.420 nan 0.000 0.220 157 P C 1.408 178.705 177.300 -0.005 0.000 1.152 157 P CA 1.268 64.357 63.100 -0.019 0.000 0.812 157 P CB 0.231 31.923 31.700 -0.013 0.000 0.792 158 K N -0.670 119.733 120.400 0.004 0.000 2.353 158 K HA 0.126 4.446 4.320 -0.000 0.000 0.195 158 K C 0.536 177.153 176.600 0.028 0.000 1.031 158 K CA 0.022 56.317 56.287 0.014 0.000 1.079 158 K CB 0.254 32.763 32.500 0.014 0.000 0.857 158 K HN 0.062 nan 8.250 nan 0.000 0.535 159 E N 2.970 123.189 120.200 0.032 0.000 2.194 159 E HA 0.196 4.546 4.350 -0.000 0.000 0.284 159 E C -2.325 174.329 176.600 0.090 0.000 1.035 159 E CA -2.674 53.761 56.400 0.057 0.000 0.836 159 E CB 0.838 30.575 29.700 0.063 0.000 1.070 159 E HN -0.002 nan 8.360 nan 0.000 0.401 160 P HA -0.052 nan 4.420 nan 0.000 0.267 160 P C 0.014 177.443 177.300 0.215 0.000 1.200 160 P CA -0.051 63.132 63.100 0.138 0.000 0.772 160 P CB 0.337 32.100 31.700 0.105 0.000 0.855 161 F N 3.454 123.457 119.950 0.089 0.000 2.095 161 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 161 F C 2.415 178.314 175.800 0.164 0.000 1.104 161 F CA 1.665 59.754 58.000 0.148 0.000 1.232 161 F CB -0.340 38.722 39.000 0.103 0.000 0.987 161 F HN 0.266 nan 8.300 nan 0.000 0.475 162 R N 0.316 120.871 120.500 0.091 0.000 2.096 162 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 162 R C 1.829 178.107 176.300 -0.037 0.000 1.139 162 R CA 2.220 58.307 56.100 -0.021 0.000 0.952 162 R CB -0.667 29.662 30.300 0.049 0.000 0.854 162 R HN 0.238 nan 8.270 nan 0.000 0.436 163 D N -0.695 119.725 120.400 0.034 0.000 2.218 163 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 163 D C 1.493 177.826 176.300 0.055 0.000 0.976 163 D CA 1.036 55.064 54.000 0.045 0.000 0.853 163 D CB -0.291 40.551 40.800 0.070 0.000 0.939 163 D HN 0.398 nan 8.370 nan 0.000 0.481 164 Y N 1.041 121.293 120.300 -0.080 0.000 2.243 164 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 164 Y C 1.992 177.823 175.900 -0.116 0.000 1.124 164 Y CA 0.775 58.826 58.100 -0.081 0.000 1.159 164 Y CB -0.352 38.064 38.460 -0.073 0.000 1.008 164 Y HN -0.199 nan 8.280 nan 0.000 0.527 165 V N 0.987 120.557 119.914 -0.573 0.000 2.343 165 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 165 V C 2.067 178.087 176.094 -0.124 0.000 1.051 165 V CA 2.122 64.105 62.300 -0.528 0.000 1.036 165 V CB -0.730 30.811 31.823 -0.470 0.000 0.654 165 V HN 0.344 nan 8.190 nan 0.000 0.451 166 D N 0.267 120.624 120.400 -0.071 0.000 2.106 166 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 166 D C 2.427 178.736 176.300 0.016 0.000 0.997 166 D CA 1.509 55.516 54.000 0.012 0.000 0.834 166 D CB -0.280 40.524 40.800 0.006 0.000 0.956 166 D HN 0.400 nan 8.370 nan 0.000 0.448 167 R N -0.699 119.791 120.500 -0.017 0.000 2.115 167 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 167 R C 2.316 178.584 176.300 -0.053 0.000 1.111 167 R CA 0.442 56.536 56.100 -0.010 0.000 0.976 167 R CB -0.409 29.909 30.300 0.029 0.000 0.870 167 R HN 0.201 nan 8.270 nan 0.000 0.445 168 F N 0.421 120.184 119.950 -0.311 0.000 2.051 168 F HA -0.250 4.277 4.527 -0.000 0.000 0.296 168 F C 1.742 177.328 175.800 -0.357 0.000 1.122 168 F CA 1.588 59.328 58.000 -0.433 0.000 1.201 168 F CB -0.265 38.274 39.000 -0.769 0.000 0.978 168 F HN -0.099 nan 8.300 nan 0.000 0.472 169 Y N 0.469 120.796 120.300 0.046 0.000 2.314 169 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 169 Y C 2.624 178.491 175.900 -0.055 0.000 1.129 169 Y CA 1.715 59.814 58.100 -0.003 0.000 1.201 169 Y CB -1.262 37.224 38.460 0.042 0.000 0.999 169 Y HN 0.061 nan 8.280 nan 0.000 0.541 170 K N -0.076 120.373 120.400 0.082 0.000 2.057 170 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 170 K C 2.087 178.677 176.600 -0.017 0.000 1.049 170 K CA 2.149 58.456 56.287 0.033 0.000 0.931 170 K CB -1.655 30.859 32.500 0.023 0.000 0.714 170 K HN 0.352 nan 8.250 nan 0.000 0.440 171 T N 0.878 115.383 114.554 -0.082 0.000 2.737 171 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 171 T C 1.933 176.542 174.700 -0.151 0.000 1.038 171 T CA 1.196 63.222 62.100 -0.122 0.000 1.144 171 T CB -0.283 68.474 68.868 -0.184 0.000 0.866 171 T HN 0.262 nan 8.240 nan 0.000 0.434 172 L N 1.482 122.564 121.223 -0.235 0.000 2.042 172 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 172 L C 2.511 179.347 176.870 -0.056 0.000 1.076 172 L CA 1.737 56.458 54.840 -0.197 0.000 0.749 172 L CB -0.554 41.361 42.059 -0.240 0.000 0.893 172 L HN 0.099 nan 8.230 nan 0.000 0.432 173 R N -0.989 119.510 120.500 -0.002 0.000 2.092 173 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 173 R C 2.076 178.384 176.300 0.013 0.000 1.119 173 R CA 1.261 57.377 56.100 0.027 0.000 0.970 173 R CB -0.229 30.099 30.300 0.046 0.000 0.864 173 R HN 0.469 nan 8.270 nan 0.000 0.440 174 A N 1.035 123.856 122.820 0.003 0.000 1.929 174 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 174 A C 1.857 179.445 177.584 0.006 0.000 1.176 174 A CA 1.092 53.137 52.037 0.015 0.000 0.628 174 A CB -0.252 18.760 19.000 0.019 0.000 0.816 174 A HN 0.347 nan 8.150 nan 0.000 0.444 175 E N -0.065 120.124 120.200 -0.017 0.000 2.150 175 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 175 E C 1.679 178.272 176.600 -0.012 0.000 0.985 175 E CA 1.223 57.611 56.400 -0.021 0.000 0.814 175 E CB -0.159 29.511 29.700 -0.050 0.000 0.752 175 E HN 0.779 nan 8.360 nan 0.000 0.466 176 Q N -0.816 118.979 119.800 -0.009 0.000 2.282 176 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 176 Q C 0.431 176.435 176.000 0.006 0.000 0.878 176 Q CA 0.331 56.134 55.803 -0.000 0.000 0.944 176 Q CB 0.904 29.645 28.738 0.004 0.000 1.100 176 Q HN 0.198 nan 8.270 nan 0.000 0.509 177 A N 1.411 124.236 122.820 0.009 0.000 2.687 177 A HA -0.177 4.143 4.320 -0.000 0.000 0.299 177 A C 0.210 177.806 177.584 0.020 0.000 1.497 177 A CA 1.049 53.095 52.037 0.014 0.000 0.751 177 A CB -1.711 17.292 19.000 0.005 0.000 1.048 177 A HN 0.303 nan 8.150 nan 0.000 0.464 178 S N -1.966 113.748 115.700 0.023 0.000 2.567 178 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 178 S C 0.031 174.651 174.600 0.034 0.000 1.152 178 S CA 0.208 58.424 58.200 0.026 0.000 0.835 178 S CB 1.234 64.448 63.200 0.024 0.000 1.115 178 S HN 0.495 nan 8.310 nan 0.000 0.459 179 Q N 0.364 120.184 119.800 0.032 0.000 2.247 179 Q HA 0.291 4.631 4.340 -0.000 0.000 0.211 179 Q C -0.375 175.648 176.000 0.039 0.000 0.861 179 Q CA -0.042 55.782 55.803 0.036 0.000 0.949 179 Q CB 0.594 29.340 28.738 0.014 0.000 1.115 179 Q HN 0.553 nan 8.270 nan 0.000 0.507 184 A N -0.443 122.414 122.820 0.061 0.000 2.019 184 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 184 A C 2.059 179.680 177.584 0.061 0.000 1.164 184 A CA 2.385 54.456 52.037 0.056 0.000 0.644 184 A CB -1.410 17.615 19.000 0.043 0.000 0.805 184 A HN 0.949 nan 8.150 nan 0.000 0.449 185 A N -0.117 122.741 122.820 0.063 0.000 1.855 185 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 185 A C 2.499 180.138 177.584 0.092 0.000 1.191 185 A CA 2.560 54.636 52.037 0.065 0.000 0.613 185 A CB -1.438 17.594 19.000 0.055 0.000 0.829 185 A HN 0.794 nan 8.150 nan 0.000 0.442 186 T N -2.259 112.365 114.554 0.116 0.000 2.821 186 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 186 T C 1.829 176.621 174.700 0.154 0.000 1.046 186 T CA 2.164 64.378 62.100 0.189 0.000 1.139 186 T CB -0.744 68.253 68.868 0.215 0.000 0.871 186 T HN 0.635 nan 8.240 nan 0.000 0.454 187 E N 1.576 121.841 120.200 0.108 0.000 2.085 187 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 187 E C 2.450 179.073 176.600 0.039 0.000 0.994 187 E CA 2.397 58.837 56.400 0.066 0.000 0.801 187 E CB -1.955 27.788 29.700 0.071 0.000 0.743 187 E HN 0.909 nan 8.360 nan 0.000 0.453 188 T N -0.015 114.571 114.554 0.054 0.000 2.821 188 T HA 0.182 4.532 4.350 -0.000 0.000 0.267 188 T C 2.088 176.821 174.700 0.054 0.000 1.046 188 T CA 1.714 63.843 62.100 0.047 0.000 1.139 188 T CB -0.270 68.626 68.868 0.047 0.000 0.871 188 T HN 0.289 nan 8.240 nan 0.000 0.454 189 L N 0.295 121.570 121.223 0.087 0.000 2.156 189 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 189 L C 2.262 179.192 176.870 0.100 0.000 1.095 189 L CA 1.178 56.098 54.840 0.133 0.000 0.770 189 L CB -0.630 41.559 42.059 0.216 0.000 0.914 189 L HN 0.372 nan 8.230 nan 0.000 0.439 190 L N -1.237 119.923 121.223 -0.105 0.000 2.017 190 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 190 L C 2.335 179.182 176.870 -0.039 0.000 1.073 190 L CA 1.895 56.458 54.840 -0.462 0.000 0.745 190 L CB -0.714 40.897 42.059 -0.745 0.000 0.894 190 L HN 0.099 nan 8.230 nan 0.000 0.432 191 V N -0.210 119.711 119.914 0.012 0.000 2.343 191 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 191 V C 2.588 178.716 176.094 0.057 0.000 1.051 191 V CA 2.007 64.344 62.300 0.062 0.000 1.036 191 V CB -0.855 30.989 31.823 0.036 0.000 0.654 191 V HN 0.670 nan 8.190 nan 0.000 0.451 192 Q N 0.330 120.162 119.800 0.054 0.000 2.135 192 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 192 Q C 1.443 177.474 176.000 0.051 0.000 0.981 192 Q CA 1.770 57.603 55.803 0.049 0.000 0.856 192 Q CB -0.061 28.711 28.738 0.056 0.000 0.902 192 Q HN 0.602 nan 8.270 nan 0.000 0.425 193 N N -0.042 118.715 118.700 0.095 0.000 2.268 193 N HA 0.183 4.923 4.740 -0.000 0.000 0.204 193 N C -0.711 174.741 175.510 -0.096 0.000 1.124 193 N CA 0.453 53.549 53.050 0.077 0.000 0.838 193 N CB 0.575 39.190 38.487 0.214 0.000 0.994 193 N HN 0.227 nan 8.380 nan 0.000 0.489 194 A N 1.234 124.008 122.820 -0.077 0.000 2.351 194 A HA 0.278 4.598 4.320 -0.000 0.000 0.257 194 A C 0.745 178.225 177.584 -0.174 0.000 1.087 194 A CA -0.612 51.301 52.037 -0.207 0.000 0.798 194 A CB 0.217 19.245 19.000 0.047 0.000 1.033 194 A HN 0.403 nan 8.150 nan 0.000 0.488 195 N N 1.555 120.141 118.700 -0.190 0.000 2.340 195 N HA 0.153 4.893 4.740 -0.000 0.000 0.236 195 N C -2.284 173.180 175.510 -0.076 0.000 1.296 195 N CA -1.148 51.834 53.050 -0.114 0.000 0.896 195 N CB -0.340 38.092 38.487 -0.092 0.000 1.127 195 N HN 0.184 nan 8.380 nan 0.000 0.442 196 P HA -0.141 nan 4.420 nan 0.000 0.214 196 P C 0.535 177.805 177.300 -0.051 0.000 1.163 196 P CA 1.520 64.593 63.100 -0.046 0.000 0.889 196 P CB 0.075 31.754 31.700 -0.035 0.000 0.790 197 D N -0.793 119.576 120.400 -0.051 0.000 2.103 197 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 197 D C 2.172 178.422 176.300 -0.083 0.000 0.997 197 D CA 1.228 55.195 54.000 -0.056 0.000 0.833 197 D CB -1.255 39.516 40.800 -0.048 0.000 0.961 197 D HN 0.157 nan 8.370 nan 0.000 0.447 198 c N 1.202 119.736 118.600 -0.110 0.000 2.429 198 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 198 c C 2.610 176.603 174.090 -0.161 0.000 1.262 198 c CA 0.689 56.904 56.329 -0.189 0.000 1.733 198 c CB -0.908 41.441 42.510 -0.269 0.000 2.010 198 c HN 0.260 nan 8.230 nan 0.000 0.483 199 K N -0.440 119.899 120.400 -0.102 0.000 2.074 199 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 199 K C 2.058 178.622 176.600 -0.061 0.000 1.048 199 K CA 2.239 58.487 56.287 -0.066 0.000 0.926 199 K CB -0.402 32.071 32.500 -0.045 0.000 0.713 199 K HN 0.714 nan 8.250 nan 0.000 0.444 200 T N 0.277 114.794 114.554 -0.061 0.000 2.770 200 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 200 T C 1.993 176.658 174.700 -0.057 0.000 1.039 200 T CA 1.763 63.833 62.100 -0.049 0.000 1.142 200 T CB -0.469 68.374 68.868 -0.042 0.000 0.868 200 T HN 0.019 nan 8.240 nan 0.000 0.435 201 I N 1.531 122.055 120.570 -0.078 0.000 2.208 201 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 201 I C 3.335 179.401 176.117 -0.086 0.000 1.097 201 I CA 1.303 62.553 61.300 -0.084 0.000 1.363 201 I CB -1.750 36.182 38.000 -0.112 0.000 1.051 201 I HN 0.656 nan 8.210 nan 0.000 0.413 202 L N 0.487 121.647 121.223 -0.105 0.000 2.027 202 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 202 L C 2.912 179.756 176.870 -0.043 0.000 1.074 202 L CA 2.589 57.377 54.840 -0.086 0.000 0.745 202 L CB -2.103 39.897 42.059 -0.099 0.000 0.898 202 L HN 0.488 nan 8.230 nan 0.000 0.433 203 K N -0.062 120.317 120.400 -0.036 0.000 2.211 203 K HA 0.140 4.460 4.320 -0.000 0.000 0.204 203 K C 2.438 179.026 176.600 -0.019 0.000 1.047 203 K CA 2.134 58.409 56.287 -0.020 0.000 0.935 203 K CB -1.421 31.068 32.500 -0.017 0.000 0.728 203 K HN 1.209 nan 8.250 nan 0.000 0.452 204 A N 1.002 123.805 122.820 -0.028 0.000 1.930 204 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 204 A C 2.248 179.821 177.584 -0.019 0.000 1.175 204 A CA 1.238 53.261 52.037 -0.024 0.000 0.627 204 A CB -0.217 18.765 19.000 -0.030 0.000 0.815 204 A HN 0.453 nan 8.150 nan 0.000 0.443 205 L N -0.576 120.634 121.223 -0.022 0.000 2.549 205 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 205 L C 1.454 178.321 176.870 -0.006 0.000 1.162 205 L CA 0.262 55.093 54.840 -0.015 0.000 0.834 205 L CB -1.828 40.221 42.059 -0.016 0.000 0.947 205 L HN 0.619 nan 8.230 nan 0.000 0.452 206 G N 0.364 109.161 108.800 -0.005 0.000 2.877 206 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.279 206 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.279 206 G C -2.498 172.405 174.900 0.005 0.000 1.431 206 G CA -0.849 44.251 45.100 0.000 0.000 0.883 206 G HN 0.154 nan 8.290 nan 0.000 0.547 207 P HA 0.477 nan 4.420 nan 0.000 0.274 207 P C 0.927 178.237 177.300 0.015 0.000 1.246 207 P CA 1.399 64.507 63.100 0.014 0.000 0.795 207 P CB 0.628 32.336 31.700 0.013 0.000 1.006 208 G N -0.568 108.244 108.800 0.020 0.000 2.160 208 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.251 208 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.251 208 G C 0.342 175.254 174.900 0.021 0.000 1.008 208 G CA -0.028 45.084 45.100 0.020 0.000 0.724 208 G HN 0.822 nan 8.290 nan 0.000 0.514 209 A N 0.481 123.315 122.820 0.023 0.000 2.363 209 A HA 0.761 5.081 4.320 -0.000 0.000 0.270 209 A C 0.989 178.593 177.584 0.034 0.000 1.121 209 A CA 0.852 52.904 52.037 0.025 0.000 0.800 209 A CB 0.356 19.370 19.000 0.023 0.000 1.052 209 A HN 1.807 nan 8.150 nan 0.000 0.493 210 T N 0.886 115.459 114.554 0.031 0.000 2.913 210 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 210 T C 1.104 175.833 174.700 0.049 0.000 1.029 210 T CA -0.270 61.850 62.100 0.033 0.000 1.104 210 T CB 0.548 69.430 68.868 0.023 0.000 0.964 210 T HN 0.752 nan 8.240 nan 0.000 0.532 211 L N 1.299 122.553 121.223 0.052 0.000 2.081 211 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 211 L C 2.525 179.442 176.870 0.078 0.000 1.080 211 L CA 2.142 57.027 54.840 0.074 0.000 0.754 211 L CB -1.145 40.937 42.059 0.038 0.000 0.893 211 L HN 1.007 nan 8.230 nan 0.000 0.433 212 E N -0.527 119.701 120.200 0.047 0.000 2.031 212 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 212 E C 2.010 178.642 176.600 0.054 0.000 0.994 212 E CA 1.636 58.063 56.400 0.045 0.000 0.800 212 E CB -0.126 29.589 29.700 0.025 0.000 0.752 212 E HN 0.673 nan 8.360 nan 0.000 0.447 213 E N 0.015 120.241 120.200 0.043 0.000 2.058 213 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 213 E C 2.207 178.830 176.600 0.038 0.000 0.997 213 E CA 1.740 58.160 56.400 0.033 0.000 0.801 213 E CB -0.099 29.614 29.700 0.023 0.000 0.746 213 E HN 0.382 nan 8.360 nan 0.000 0.450 214 M N -0.297 119.342 119.600 0.065 0.000 2.117 214 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 214 M C 2.324 178.685 176.300 0.101 0.000 1.065 214 M CA 1.424 56.766 55.300 0.070 0.000 1.114 214 M CB -0.277 32.417 32.600 0.157 0.000 1.361 214 M HN 0.178 nan 8.290 nan 0.000 0.408 215 M N -0.862 118.864 119.600 0.209 0.000 2.288 215 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 215 M C 2.033 178.417 176.300 0.140 0.000 1.072 215 M CA 1.287 56.758 55.300 0.285 0.000 1.132 215 M CB -0.625 32.118 32.600 0.239 0.000 1.386 215 M HN 0.259 nan 8.290 nan 0.000 0.432 216 T N 1.179 115.779 114.554 0.077 0.000 2.708 216 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 216 T C 1.958 176.664 174.700 0.010 0.000 1.037 216 T CA 1.594 63.718 62.100 0.041 0.000 1.146 216 T CB -0.301 68.583 68.868 0.027 0.000 0.865 216 T HN 0.487 nan 8.240 nan 0.000 0.435 217 A N 0.418 123.228 122.820 -0.017 0.000 1.933 217 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 217 A C 2.227 179.751 177.584 -0.100 0.000 1.175 217 A CA 1.330 53.331 52.037 -0.059 0.000 0.628 217 A CB -0.903 18.049 19.000 -0.079 0.000 0.814 217 A HN 0.634 nan 8.150 nan 0.000 0.444 218 c N -0.352 118.157 118.600 -0.151 0.000 2.688 218 c HA 0.314 4.884 4.570 -0.000 0.000 0.297 218 c C 0.864 174.932 174.090 -0.037 0.000 1.308 218 c CA -0.621 55.587 56.329 -0.203 0.000 1.726 218 c CB -1.850 40.295 42.510 -0.608 0.000 1.982 218 c HN 0.609 nan 8.230 nan 0.000 0.604 219 Q N 1.610 121.416 119.800 0.010 0.000 2.283 219 Q HA 0.432 4.772 4.340 -0.000 0.000 0.269 219 Q C 0.906 176.923 176.000 0.029 0.000 1.187 219 Q CA 1.630 57.460 55.803 0.046 0.000 0.922 219 Q CB -0.466 28.295 28.738 0.038 0.000 1.323 219 Q HN 0.724 nan 8.270 nan 0.000 0.432 220 G N 0.000 108.826 108.800 0.044 0.000 5.446 220 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 220 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 220 G CA 0.000 45.118 45.100 0.030 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925