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_K DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQXXXX XXXXXXXTLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 0.000 177.189 177.300 -0.184 0.000 1.155 1 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 1 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 2 I N 0.974 121.496 120.570 -0.080 0.000 2.362 2 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 2 I C 0.245 176.330 176.117 -0.053 0.000 0.994 2 I CA -0.836 60.438 61.300 -0.044 0.000 1.158 2 I CB 1.623 39.632 38.000 0.016 0.000 1.315 2 I HN 0.330 nan 8.210 nan 0.000 0.451 3 V N 2.855 122.737 119.914 -0.054 0.000 3.119 3 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 3 V C -0.894 175.182 176.094 -0.031 0.000 1.259 3 V CA -0.848 61.423 62.300 -0.047 0.000 1.067 3 V CB 1.828 33.615 31.823 -0.060 0.000 1.123 3 V HN 0.776 nan 8.190 nan 0.000 0.463 4 Q N 1.925 121.709 119.800 -0.028 0.000 2.290 4 Q HA 0.439 4.779 4.340 -0.000 0.000 0.259 4 Q C -0.336 175.653 176.000 -0.018 0.000 0.941 4 Q CA -0.650 55.141 55.803 -0.020 0.000 0.912 4 Q CB 1.371 30.098 28.738 -0.018 0.000 1.244 4 Q HN 1.005 nan 8.270 nan 0.000 0.441 5 N N 3.243 121.934 118.700 -0.014 0.000 2.443 5 N HA 0.099 4.839 4.740 -0.000 0.000 0.294 5 N C 0.513 176.016 175.510 -0.011 0.000 1.289 5 N CA -0.230 52.813 53.050 -0.013 0.000 0.966 5 N CB 0.191 38.672 38.487 -0.009 0.000 1.122 5 N HN 0.684 nan 8.380 nan 0.000 0.569 6 L N -1.299 119.918 121.223 -0.010 0.000 2.270 6 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 6 L C 1.748 178.613 176.870 -0.008 0.000 1.104 6 L CA 0.716 55.551 54.840 -0.009 0.000 0.804 6 L CB -0.341 41.713 42.059 -0.008 0.000 0.937 6 L HN 0.453 nan 8.230 nan 0.000 0.450 7 Q N 0.308 120.103 119.800 -0.008 0.000 2.482 7 Q HA 0.022 4.362 4.340 -0.000 0.000 0.209 7 Q C 1.458 177.453 176.000 -0.008 0.000 0.961 7 Q CA 0.840 56.638 55.803 -0.008 0.000 0.945 7 Q CB 0.246 28.980 28.738 -0.007 0.000 1.012 7 Q HN 0.599 nan 8.270 nan 0.000 0.515 8 G N -0.526 108.268 108.800 -0.009 0.000 2.162 8 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 8 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 8 G C 0.307 175.201 174.900 -0.009 0.000 0.976 8 G CA 0.616 45.710 45.100 -0.009 0.000 0.655 8 G HN 0.625 nan 8.290 nan 0.000 0.533 9 Q N 0.598 120.393 119.800 -0.008 0.000 2.227 9 Q HA 0.835 5.175 4.340 -0.000 0.000 0.245 9 Q C 0.419 176.416 176.000 -0.005 0.000 0.926 9 Q CA -0.474 55.325 55.803 -0.007 0.000 0.895 9 Q CB 0.585 29.320 28.738 -0.006 0.000 1.230 9 Q HN 0.420 nan 8.270 nan 0.000 0.450 10 M N 2.813 122.412 119.600 -0.001 0.000 2.120 10 M HA 0.446 4.926 4.480 -0.000 0.000 0.354 10 M C -0.217 176.090 176.300 0.011 0.000 1.287 10 M CA -0.823 54.478 55.300 0.002 0.000 1.103 10 M CB 0.021 32.624 32.600 0.005 0.000 1.623 10 M HN 0.752 nan 8.290 nan 0.000 0.471 11 V N 0.894 120.813 119.914 0.009 0.000 2.864 11 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 11 V C -0.085 176.031 176.094 0.038 0.000 1.073 11 V CA -0.944 61.372 62.300 0.027 0.000 0.956 11 V CB 2.046 33.878 31.823 0.015 0.000 1.023 11 V HN 0.848 nan 8.190 nan 0.000 0.435 12 H N 2.803 121.864 119.070 -0.015 0.000 2.652 12 H HA 0.450 5.006 4.556 -0.000 0.000 0.349 12 H C -0.725 174.594 175.328 -0.016 0.000 1.099 12 H CA 0.296 56.334 56.048 -0.016 0.000 1.417 12 H CB 1.466 31.218 29.762 -0.016 0.000 1.457 12 H HN 0.931 nan 8.280 nan 0.000 0.568 13 Q N 4.104 123.486 119.800 -0.696 0.000 2.331 13 Q HA 0.297 4.637 4.340 -0.000 0.000 0.272 13 Q C -1.145 174.550 176.000 -0.507 0.000 1.062 13 Q CA -0.793 54.769 55.803 -0.402 0.000 0.806 13 Q CB 1.689 30.296 28.738 -0.220 0.000 1.312 13 Q HN 0.691 nan 8.270 nan 0.000 0.431 14 C N 3.379 122.563 119.300 -0.192 0.000 2.634 14 C HA 0.156 4.616 4.460 -0.000 0.000 0.417 14 C C 1.040 175.976 174.990 -0.090 0.000 1.334 14 C CA -0.276 58.698 59.018 -0.074 0.000 1.829 14 C CB -0.819 26.923 27.740 0.004 0.000 2.665 14 C HN 0.832 nan 8.230 nan 0.000 0.614 15 I N 3.827 124.366 120.570 -0.051 0.000 2.710 15 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 15 I C 0.825 176.930 176.117 -0.020 0.000 1.181 15 I CA 0.513 61.788 61.300 -0.042 0.000 1.430 15 I CB 0.695 38.686 38.000 -0.015 0.000 1.367 15 I HN 0.879 nan 8.210 nan 0.000 0.577 16 S N 6.951 122.638 115.700 -0.023 0.000 2.585 16 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 16 S C -1.793 172.811 174.600 0.008 0.000 1.241 16 S CA -1.138 57.056 58.200 -0.010 0.000 1.041 16 S CB 1.492 64.681 63.200 -0.018 0.000 0.987 16 S HN 0.507 nan 8.310 nan 0.000 0.512 17 P HA -0.121 nan 4.420 nan 0.000 0.216 17 P C 1.631 178.945 177.300 0.024 0.000 1.150 17 P CA 1.053 64.165 63.100 0.021 0.000 0.843 17 P CB 0.081 31.790 31.700 0.015 0.000 0.787 18 R N -0.877 119.633 120.500 0.016 0.000 2.080 18 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 18 R C 2.241 178.561 176.300 0.032 0.000 1.137 18 R CA 1.752 57.863 56.100 0.019 0.000 0.943 18 R CB -1.973 28.332 30.300 0.008 0.000 0.846 18 R HN 0.226 nan 8.270 nan 0.000 0.431 19 T N 2.442 117.011 114.554 0.025 0.000 2.652 19 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 19 T C 2.130 176.885 174.700 0.091 0.000 1.039 19 T CA 1.273 63.395 62.100 0.037 0.000 1.153 19 T CB -0.342 68.523 68.868 -0.005 0.000 0.863 19 T HN 0.114 nan 8.240 nan 0.000 0.428 20 L N 1.047 122.320 121.223 0.082 0.000 1.997 20 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 20 L C 2.590 179.543 176.870 0.139 0.000 1.074 20 L CA 1.730 56.644 54.840 0.124 0.000 0.763 20 L CB -0.584 41.526 42.059 0.085 0.000 0.890 20 L HN 0.291 nan 8.230 nan 0.000 0.434 21 N N -0.425 118.327 118.700 0.086 0.000 2.216 21 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 21 N C 1.746 177.292 175.510 0.060 0.000 1.017 21 N CA 1.243 54.328 53.050 0.058 0.000 0.861 21 N CB -0.047 38.460 38.487 0.034 0.000 0.986 21 N HN 0.295 nan 8.380 nan 0.000 0.428 22 A N 0.332 123.202 122.820 0.084 0.000 1.908 22 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 22 A C 2.130 179.797 177.584 0.138 0.000 1.181 22 A CA 1.325 53.415 52.037 0.088 0.000 0.627 22 A CB -1.330 17.724 19.000 0.090 0.000 0.818 22 A HN 0.728 nan 8.150 nan 0.000 0.445 23 W N 0.409 121.714 121.300 0.009 0.000 2.407 23 W HA -0.122 4.538 4.660 0.000 0.000 0.305 23 W C 1.701 178.232 176.519 0.020 0.000 1.196 23 W CA 1.687 59.049 57.345 0.029 0.000 1.311 23 W CB -0.225 29.268 29.460 0.056 0.000 1.135 23 W HN 0.172 nan 8.180 nan 0.000 0.514 24 V N 2.202 122.020 119.914 -0.160 0.000 2.332 24 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 24 V C 2.594 178.530 176.094 -0.263 0.000 1.055 24 V CA 2.065 64.203 62.300 -0.270 0.000 1.038 24 V CB -0.724 31.060 31.823 -0.065 0.000 0.651 24 V HN 0.041 nan 8.190 nan 0.000 0.450 25 K N -0.436 119.871 120.400 -0.155 0.000 2.057 25 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 25 K C 2.120 178.613 176.600 -0.179 0.000 1.050 25 K CA 0.971 57.181 56.287 -0.128 0.000 0.935 25 K CB -0.909 31.553 32.500 -0.063 0.000 0.715 25 K HN 0.372 nan 8.250 nan 0.000 0.439 26 V N 1.368 121.159 119.914 -0.206 0.000 2.282 26 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 26 V C 2.473 178.343 176.094 -0.375 0.000 1.057 26 V CA 1.557 63.722 62.300 -0.225 0.000 1.032 26 V CB -0.340 31.399 31.823 -0.139 0.000 0.645 26 V HN -0.017 nan 8.190 nan 0.000 0.447 27 V N -0.509 119.033 119.914 -0.621 0.000 2.407 27 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 27 V C 2.336 178.217 176.094 -0.355 0.000 1.055 27 V CA 2.069 63.975 62.300 -0.657 0.000 1.049 27 V CB -0.638 30.695 31.823 -0.815 0.000 0.662 27 V HN 0.628 nan 8.190 nan 0.000 0.455 28 E N -0.207 119.850 120.200 -0.238 0.000 2.106 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 28 E C 2.205 178.752 176.600 -0.088 0.000 0.984 28 E CA 1.397 57.731 56.400 -0.110 0.000 0.806 28 E CB -0.036 29.607 29.700 -0.095 0.000 0.750 28 E HN 0.688 nan 8.360 nan 0.000 0.458 29 E N -0.187 119.942 120.200 -0.117 0.000 2.190 29 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 29 E C 1.309 177.860 176.600 -0.081 0.000 0.978 29 E CA 0.536 56.887 56.400 -0.081 0.000 0.839 29 E CB 0.429 30.087 29.700 -0.070 0.000 0.787 29 E HN -0.058 nan 8.360 nan 0.000 0.473 30 K N -0.528 119.793 120.400 -0.132 0.000 2.438 30 K HA 0.339 4.659 4.320 -0.000 0.000 0.206 30 K C 0.705 177.201 176.600 -0.173 0.000 1.081 30 K CA 0.523 56.740 56.287 -0.117 0.000 1.053 30 K CB 1.393 33.831 32.500 -0.104 0.000 0.908 30 K HN 0.078 nan 8.250 nan 0.000 0.556 31 A N 1.730 124.379 122.820 -0.285 0.000 5.308 31 A HA -0.301 4.019 4.320 -0.000 0.000 0.321 31 A C 0.365 177.482 177.584 -0.779 0.000 1.849 31 A CA 1.840 53.576 52.037 -0.501 0.000 0.713 31 A CB -1.650 17.303 19.000 -0.078 0.000 1.360 31 A HN 0.249 nan 8.150 nan 0.000 0.384 32 F N 1.030 120.913 119.950 -0.111 0.000 2.855 32 F HA 0.486 5.013 4.527 -0.000 0.000 0.317 32 F C 1.251 177.030 175.800 -0.035 0.000 1.169 32 F CA 0.422 58.351 58.000 -0.118 0.000 1.299 32 F CB 0.565 39.427 39.000 -0.229 0.000 0.962 32 F HN 0.472 nan 8.300 nan 0.000 0.506 33 S N 1.870 117.611 115.700 0.069 0.000 2.558 33 S HA -0.013 4.457 4.470 -0.000 0.000 0.291 33 S C -1.131 173.506 174.600 0.063 0.000 1.306 33 S CA -0.816 57.419 58.200 0.059 0.000 1.056 33 S CB 0.849 64.061 63.200 0.020 0.000 0.836 33 S HN 0.047 nan 8.310 nan 0.000 0.504 34 P HA -0.163 nan 4.420 nan 0.000 0.216 34 P C 1.309 178.645 177.300 0.060 0.000 1.150 34 P CA 1.125 64.260 63.100 0.058 0.000 0.843 34 P CB -0.063 31.664 31.700 0.044 0.000 0.787 35 E N -0.166 120.064 120.200 0.050 0.000 2.472 35 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 35 E C 1.563 178.208 176.600 0.075 0.000 1.046 35 E CA 0.699 57.130 56.400 0.052 0.000 0.871 35 E CB -1.054 28.668 29.700 0.037 0.000 0.806 35 E HN 0.107 nan 8.360 nan 0.000 0.533 36 V N 1.365 121.328 119.914 0.081 0.000 2.667 36 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 36 V C 2.338 178.571 176.094 0.231 0.000 1.065 36 V CA 1.091 63.466 62.300 0.125 0.000 1.083 36 V CB -0.378 31.468 31.823 0.038 0.000 0.692 36 V HN 0.260 nan 8.190 nan 0.000 0.468 37 I N 0.185 120.859 120.570 0.173 0.000 2.233 37 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 37 I C -0.163 176.061 176.117 0.179 0.000 1.093 37 I CA 1.313 62.722 61.300 0.182 0.000 1.380 37 I CB -1.533 36.534 38.000 0.111 0.000 1.067 37 I HN 0.345 nan 8.210 nan 0.000 0.413 38 P HA -0.196 nan 4.420 nan 0.000 0.218 38 P C 1.723 179.076 177.300 0.088 0.000 1.148 38 P CA 1.444 64.593 63.100 0.083 0.000 0.822 38 P CB -0.016 31.719 31.700 0.058 0.000 0.784 39 M N -1.712 117.972 119.600 0.139 0.000 2.156 39 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 39 M C 1.863 178.260 176.300 0.161 0.000 1.067 39 M CA 1.582 56.973 55.300 0.150 0.000 1.131 39 M CB -1.286 31.429 32.600 0.192 0.000 1.368 39 M HN -0.174 nan 8.290 nan 0.000 0.416 40 F N -0.357 119.629 119.950 0.061 0.000 2.134 40 F HA -0.157 4.370 4.527 0.000 0.000 0.299 40 F C 2.519 178.182 175.800 -0.229 0.000 1.097 40 F CA 1.974 59.836 58.000 -0.230 0.000 1.264 40 F CB -0.963 37.830 39.000 -0.345 0.000 1.001 40 F HN 0.272 nan 8.300 nan 0.000 0.479 41 S N -0.014 115.611 115.700 -0.125 0.000 2.382 41 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 41 S C 2.231 176.678 174.600 -0.254 0.000 1.027 41 S CA 1.249 59.318 58.200 -0.219 0.000 0.991 41 S CB -0.782 62.397 63.200 -0.034 0.000 0.823 41 S HN 0.536 nan 8.310 nan 0.000 0.469 42 A N 1.230 123.955 122.820 -0.158 0.000 1.897 42 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 42 A C 2.136 179.616 177.584 -0.173 0.000 1.181 42 A CA 1.008 52.967 52.037 -0.129 0.000 0.620 42 A CB -0.720 18.245 19.000 -0.059 0.000 0.821 42 A HN 0.557 nan 8.150 nan 0.000 0.443 43 L N 0.699 121.802 121.223 -0.200 0.000 2.353 43 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 43 L C 2.045 178.721 176.870 -0.323 0.000 1.133 43 L CA 1.348 56.066 54.840 -0.204 0.000 0.798 43 L CB -0.235 41.746 42.059 -0.130 0.000 0.922 43 L HN 0.578 nan 8.230 nan 0.000 0.445 44 S N -2.145 113.262 115.700 -0.488 0.000 2.574 44 S HA 0.036 4.506 4.470 -0.000 0.000 0.242 44 S C 0.541 174.944 174.600 -0.328 0.000 0.982 44 S CA -0.789 57.107 58.200 -0.506 0.000 0.977 44 S CB -0.650 62.025 63.200 -0.875 0.000 0.814 44 S HN 0.342 nan 8.310 nan 0.000 0.464 45 C N 2.463 121.619 119.300 -0.241 0.000 2.590 45 C HA 0.487 4.947 4.460 -0.000 0.000 0.411 45 C C 1.954 176.861 174.990 -0.139 0.000 1.420 45 C CA 1.281 60.200 59.018 -0.166 0.000 1.643 45 C CB -1.586 26.080 27.740 -0.124 0.000 2.528 45 C HN 1.405 nan 8.230 nan 0.000 0.606 46 G N 4.383 113.112 108.800 -0.117 0.000 2.148 46 G HA2 0.007 3.967 3.960 -0.000 0.000 0.254 46 G HA3 0.007 3.967 3.960 -0.000 0.000 0.254 46 G C 0.299 175.145 174.900 -0.090 0.000 0.981 46 G CA 0.354 45.399 45.100 -0.091 0.000 0.670 46 G HN 1.936 nan 8.290 nan 0.000 0.528 47 A N 0.525 123.274 122.820 -0.119 0.000 2.425 47 A HA 0.680 5.000 4.320 -0.000 0.000 0.249 47 A C 1.099 178.658 177.584 -0.042 0.000 1.084 47 A CA 1.078 53.055 52.037 -0.100 0.000 0.781 47 A CB 0.209 19.111 19.000 -0.163 0.000 1.019 47 A HN 1.779 nan 8.150 nan 0.000 0.490 48 T N 0.456 115.016 114.554 0.010 0.000 2.828 48 T HA 0.387 4.737 4.350 -0.000 0.000 0.290 48 T C -1.924 172.815 174.700 0.065 0.000 1.019 48 T CA -1.292 60.837 62.100 0.049 0.000 1.031 48 T CB 0.626 69.551 68.868 0.095 0.000 1.001 48 T HN 0.321 nan 8.240 nan 0.000 0.531 49 P HA -0.156 nan 4.420 nan 0.000 0.216 49 P C 1.774 179.168 177.300 0.157 0.000 1.150 49 P CA 1.141 64.344 63.100 0.170 0.000 0.843 49 P CB 0.009 31.698 31.700 -0.018 0.000 0.787 50 Q N -0.069 119.784 119.800 0.088 0.000 2.030 50 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 50 Q C 1.536 177.589 176.000 0.089 0.000 0.986 50 Q CA 1.916 57.768 55.803 0.082 0.000 0.843 50 Q CB -0.545 28.228 28.738 0.057 0.000 0.904 50 Q HN 0.169 nan 8.270 nan 0.000 0.420 51 D N 0.630 121.074 120.400 0.074 0.000 2.104 51 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 51 D C 2.112 178.421 176.300 0.015 0.000 0.994 51 D CA 1.148 55.169 54.000 0.035 0.000 0.830 51 D CB -0.336 40.461 40.800 -0.005 0.000 0.959 51 D HN 0.323 nan 8.370 nan 0.000 0.452 52 L N 0.892 122.128 121.223 0.023 0.000 2.012 52 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 52 L C 2.165 179.085 176.870 0.083 0.000 1.073 52 L CA 1.017 55.861 54.840 0.007 0.000 0.748 52 L CB -0.472 41.564 42.059 -0.038 0.000 0.891 52 L HN 0.005 nan 8.230 nan 0.000 0.431 53 N N -0.701 118.096 118.700 0.162 0.000 2.166 53 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 53 N C 1.833 177.420 175.510 0.128 0.000 1.019 53 N CA 1.770 54.920 53.050 0.167 0.000 0.856 53 N CB -0.478 38.115 38.487 0.176 0.000 0.993 53 N HN 0.303 nan 8.380 nan 0.000 0.426 54 T N 1.692 116.309 114.554 0.105 0.000 2.684 54 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 54 T C 2.095 176.876 174.700 0.135 0.000 1.036 54 T CA 1.113 63.275 62.100 0.103 0.000 1.148 54 T CB -0.102 68.813 68.868 0.079 0.000 0.863 54 T HN 0.220 nan 8.240 nan 0.000 0.436 55 M N 0.336 120.004 119.600 0.112 0.000 2.117 55 M HA 0.006 4.486 4.480 -0.000 0.000 0.262 55 M C 2.233 178.750 176.300 0.362 0.000 1.065 55 M CA 1.510 56.906 55.300 0.160 0.000 1.114 55 M CB -0.585 31.921 32.600 -0.156 0.000 1.361 55 M HN 0.186 nan 8.290 nan 0.000 0.408 56 L N 0.074 121.448 121.223 0.253 0.000 1.994 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 56 L C 2.074 179.086 176.870 0.237 0.000 1.071 56 L CA 1.111 56.112 54.840 0.268 0.000 0.745 56 L CB -1.046 41.101 42.059 0.147 0.000 0.892 56 L HN 0.345 nan 8.230 nan 0.000 0.431 57 N N -0.295 118.513 118.700 0.179 0.000 2.443 57 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 57 N C 1.757 177.350 175.510 0.139 0.000 1.037 57 N CA 1.702 54.838 53.050 0.142 0.000 0.896 57 N CB -0.467 38.089 38.487 0.115 0.000 0.959 57 N HN 0.494 nan 8.380 nan 0.000 0.442 58 T N -2.621 112.038 114.554 0.174 0.000 3.088 58 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 58 T C 0.871 175.640 174.700 0.116 0.000 1.122 58 T CA -0.122 62.064 62.100 0.144 0.000 1.095 58 T CB -0.225 68.744 68.868 0.169 0.000 0.930 58 T HN -0.205 nan 8.240 nan 0.000 0.508 59 V N 2.128 122.126 119.914 0.139 0.000 2.521 59 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 59 V C 1.734 177.875 176.094 0.077 0.000 1.034 59 V CA 0.247 62.596 62.300 0.080 0.000 1.045 59 V CB 0.803 32.694 31.823 0.113 0.000 0.974 59 V HN 0.522 nan 8.190 nan 0.000 0.480 60 G N 3.603 112.429 108.800 0.044 0.000 2.447 60 G HA2 0.243 4.203 3.960 -0.000 0.000 0.211 60 G HA3 0.243 4.203 3.960 -0.000 0.000 0.211 60 G C 0.808 175.722 174.900 0.024 0.000 1.184 60 G CA 0.610 45.728 45.100 0.030 0.000 0.813 60 G HN 0.892 nan 8.290 nan 0.000 0.540 61 G N -1.633 107.167 108.800 0.001 0.000 2.509 61 G HA2 0.385 4.345 3.960 -0.000 0.000 0.269 61 G HA3 0.385 4.345 3.960 -0.000 0.000 0.269 61 G C 0.236 175.158 174.900 0.036 0.000 1.416 61 G CA -0.012 45.038 45.100 -0.084 0.000 1.052 61 G HN 0.461 nan 8.290 nan 0.000 0.542 62 H N -0.908 118.231 119.070 0.116 0.000 2.690 62 H HA -0.125 4.431 4.556 -0.000 0.000 0.309 62 H C 1.569 176.993 175.328 0.161 0.000 1.138 62 H CA 0.922 57.096 56.048 0.210 0.000 1.142 62 H CB -0.929 29.045 29.762 0.354 0.000 1.410 62 H HN 0.420 nan 8.280 nan 0.000 0.409 63 Q N -0.208 119.688 119.800 0.161 0.000 2.224 63 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 63 Q C 2.481 178.547 176.000 0.110 0.000 0.970 63 Q CA 1.146 57.022 55.803 0.121 0.000 0.865 63 Q CB -0.070 28.712 28.738 0.074 0.000 0.922 63 Q HN 0.680 nan 8.270 nan 0.000 0.445 64 A N 1.315 124.211 122.820 0.127 0.000 1.851 64 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 64 A C 2.357 179.991 177.584 0.083 0.000 1.195 64 A CA 2.234 54.338 52.037 0.111 0.000 0.622 64 A CB -0.896 18.192 19.000 0.146 0.000 0.831 64 A HN 0.373 nan 8.150 nan 0.000 0.444 65 A N -1.111 121.765 122.820 0.095 0.000 1.883 65 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 65 A C 2.165 179.707 177.584 -0.070 0.000 1.186 65 A CA 2.245 54.205 52.037 -0.128 0.000 0.624 65 A CB -0.545 18.190 19.000 -0.441 0.000 0.822 65 A HN 0.431 nan 8.150 nan 0.000 0.444 66 M N -1.008 118.623 119.600 0.052 0.000 2.149 66 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 66 M C 2.193 178.514 176.300 0.036 0.000 1.064 66 M CA 1.935 57.273 55.300 0.063 0.000 1.102 66 M CB -1.290 31.377 32.600 0.112 0.000 1.369 66 M HN 0.593 nan 8.290 nan 0.000 0.408 67 Q N 0.018 119.839 119.800 0.035 0.000 2.083 67 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 67 Q C 2.039 178.042 176.000 0.005 0.000 0.969 67 Q CA 1.550 57.369 55.803 0.027 0.000 0.838 67 Q CB -0.206 28.551 28.738 0.032 0.000 0.900 67 Q HN 0.476 nan 8.270 nan 0.000 0.436 68 M N -0.707 118.883 119.600 -0.017 0.000 2.108 68 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 68 M C 1.836 178.108 176.300 -0.046 0.000 1.066 68 M CA 1.200 56.475 55.300 -0.040 0.000 1.107 68 M CB -0.328 32.225 32.600 -0.079 0.000 1.356 68 M HN 0.320 nan 8.290 nan 0.000 0.406 69 L N 0.519 121.708 121.223 -0.057 0.000 2.046 69 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 69 L C 2.115 178.989 176.870 0.007 0.000 1.077 69 L CA 1.942 56.755 54.840 -0.046 0.000 0.747 69 L CB -0.566 41.460 42.059 -0.054 0.000 0.896 69 L HN 0.154 nan 8.230 nan 0.000 0.432 70 K N -0.599 119.816 120.400 0.025 0.000 2.063 70 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 70 K C 1.971 178.591 176.600 0.033 0.000 1.048 70 K CA 1.845 58.162 56.287 0.049 0.000 0.928 70 K CB -0.111 32.419 32.500 0.049 0.000 0.713 70 K HN 0.480 nan 8.250 nan 0.000 0.442 71 E N -0.304 119.902 120.200 0.010 0.000 2.072 71 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 71 E C 1.979 178.568 176.600 -0.018 0.000 0.985 71 E CA 1.417 57.814 56.400 -0.005 0.000 0.801 71 E CB -0.019 29.674 29.700 -0.011 0.000 0.750 71 E HN 0.245 nan 8.360 nan 0.000 0.452 72 T N 1.450 115.992 114.554 -0.021 0.000 2.720 72 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 72 T C 1.961 176.643 174.700 -0.031 0.000 1.037 72 T CA 0.955 63.035 62.100 -0.034 0.000 1.144 72 T CB -0.197 68.652 68.868 -0.031 0.000 0.864 72 T HN 0.108 nan 8.240 nan 0.000 0.444 73 I N 1.479 122.072 120.570 0.039 0.000 2.226 73 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 73 I C 2.377 178.493 176.117 -0.002 0.000 1.100 73 I CA 0.931 62.302 61.300 0.119 0.000 1.374 73 I CB -0.349 37.815 38.000 0.273 0.000 1.057 73 I HN 0.168 nan 8.210 nan 0.000 0.413 74 N N 0.768 119.463 118.700 -0.008 0.000 2.166 74 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 74 N C 1.711 177.159 175.510 -0.105 0.000 1.019 74 N CA 1.219 54.245 53.050 -0.039 0.000 0.856 74 N CB -0.252 38.228 38.487 -0.013 0.000 0.993 74 N HN 0.438 nan 8.380 nan 0.000 0.426 75 E N 0.719 120.850 120.200 -0.116 0.000 2.038 75 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 75 E C 1.624 178.074 176.600 -0.249 0.000 1.000 75 E CA 0.905 57.221 56.400 -0.140 0.000 0.803 75 E CB 0.016 29.649 29.700 -0.111 0.000 0.750 75 E HN 0.309 nan 8.360 nan 0.000 0.448 76 E N 0.387 120.333 120.200 -0.423 0.000 2.110 76 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 76 E C 2.032 178.039 176.600 -0.988 0.000 0.988 76 E CA 1.007 56.910 56.400 -0.829 0.000 0.804 76 E CB -0.257 28.581 29.700 -1.437 0.000 0.745 76 E HN 0.258 nan 8.360 nan 0.000 0.458 77 A N 1.495 123.835 122.820 -0.801 0.000 1.902 77 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 77 A C 2.423 179.966 177.584 -0.068 0.000 1.181 77 A CA 1.977 53.786 52.037 -0.379 0.000 0.623 77 A CB -0.515 18.427 19.000 -0.097 0.000 0.818 77 A HN 0.268 nan 8.150 nan 0.000 0.443 78 A N -0.288 122.475 122.820 -0.094 0.000 1.898 78 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 78 A C 1.967 179.546 177.584 -0.009 0.000 1.181 78 A CA 2.065 54.087 52.037 -0.025 0.000 0.620 78 A CB -0.464 18.511 19.000 -0.042 0.000 0.819 78 A HN 0.520 nan 8.150 nan 0.000 0.442 79 E N -0.536 119.628 120.200 -0.060 0.000 2.110 79 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 79 E C 1.785 178.421 176.600 0.060 0.000 0.988 79 E CA 1.383 57.763 56.400 -0.033 0.000 0.804 79 E CB -0.412 29.242 29.700 -0.078 0.000 0.745 79 E HN 0.733 nan 8.360 nan 0.000 0.458 80 W N 1.262 122.522 121.300 -0.066 0.000 2.379 80 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 80 W C 0.902 177.533 176.519 0.186 0.000 1.200 80 W CA 1.787 59.210 57.345 0.130 0.000 1.297 80 W CB -0.356 29.216 29.460 0.186 0.000 1.140 80 W HN 0.079 nan 8.180 nan 0.000 0.507 81 D N 0.063 120.622 120.400 0.266 0.000 2.144 81 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 81 D C 2.209 178.514 176.300 0.008 0.000 0.984 81 D CA 1.474 55.562 54.000 0.147 0.000 0.834 81 D CB -0.492 40.394 40.800 0.142 0.000 0.955 81 D HN 0.224 nan 8.370 nan 0.000 0.465 82 R N 0.299 120.790 120.500 -0.016 0.000 2.081 82 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 82 R C 1.998 178.211 176.300 -0.144 0.000 1.131 82 R CA 0.806 56.868 56.100 -0.063 0.000 0.960 82 R CB -0.162 30.106 30.300 -0.054 0.000 0.856 82 R HN 0.196 nan 8.270 nan 0.000 0.436 83 L N -0.330 120.754 121.223 -0.230 0.000 2.591 83 L HA 0.052 4.392 4.340 -0.000 0.000 0.228 83 L C -0.128 176.234 176.870 -0.846 0.000 1.133 83 L CA 0.317 54.874 54.840 -0.473 0.000 0.880 83 L CB 0.079 41.827 42.059 -0.519 0.000 1.033 83 L HN 0.222 nan 8.230 nan 0.000 0.450 84 H N -1.626 117.234 119.070 -0.351 0.000 2.538 84 H HA 0.276 4.832 4.556 -0.000 0.000 0.239 84 H C -2.227 173.004 175.328 -0.162 0.000 1.401 84 H CA -1.465 54.385 56.048 -0.330 0.000 1.499 84 H CB 0.331 29.744 29.762 -0.582 0.000 1.624 84 H HN -0.053 nan 8.280 nan 0.000 0.524 97 R N 3.389 123.942 120.500 0.088 0.000 2.537 97 R HA 0.232 4.572 4.340 -0.000 0.000 0.280 97 R C -0.893 175.584 176.300 0.295 0.000 1.058 97 R CA 0.446 56.639 56.100 0.154 0.000 1.057 97 R CB 0.704 31.089 30.300 0.142 0.000 0.973 97 R HN 0.700 nan 8.270 nan 0.000 0.438 98 E N 4.429 124.759 120.200 0.217 0.000 2.222 98 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 98 E C -2.316 174.318 176.600 0.057 0.000 0.982 98 E CA -2.233 54.251 56.400 0.140 0.000 0.842 98 E CB 1.454 31.192 29.700 0.064 0.000 1.144 98 E HN 0.529 nan 8.360 nan 0.000 0.397 99 P HA 0.143 nan 4.420 nan 0.000 0.280 99 P C -0.800 176.451 177.300 -0.082 0.000 1.244 99 P CA -0.458 62.331 63.100 -0.520 0.000 0.784 99 P CB 0.625 31.539 31.700 -1.309 0.000 0.913 100 R N 1.662 122.161 120.500 -0.002 0.000 2.652 100 R HA 0.262 4.602 4.340 -0.000 0.000 0.271 100 R C 2.005 178.313 176.300 0.013 0.000 1.129 100 R CA -0.164 56.008 56.100 0.119 0.000 1.200 100 R CB -1.156 29.202 30.300 0.097 0.000 1.146 100 R HN 0.610 nan 8.270 nan 0.000 0.581 101 G N 0.057 108.954 108.800 0.161 0.000 2.446 101 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 101 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 101 G C 1.235 176.139 174.900 0.007 0.000 1.168 101 G CA 1.242 46.401 45.100 0.099 0.000 0.771 101 G HN 0.605 nan 8.290 nan 0.000 0.551 102 S N 0.311 116.013 115.700 0.004 0.000 2.481 102 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 102 S C 1.639 176.184 174.600 -0.091 0.000 0.996 102 S CA 1.357 59.537 58.200 -0.033 0.000 0.942 102 S CB -0.039 63.162 63.200 0.002 0.000 0.768 102 S HN 0.275 nan 8.310 nan 0.000 0.520 103 D N 1.969 122.307 120.400 -0.103 0.000 2.123 103 D HA 0.098 4.738 4.640 -0.000 0.000 0.200 103 D C 1.825 177.972 176.300 -0.256 0.000 0.976 103 D CA 0.898 54.839 54.000 -0.099 0.000 0.831 103 D CB -0.281 40.472 40.800 -0.078 0.000 0.974 103 D HN 0.433 nan 8.370 nan 0.000 0.469 104 I N 1.043 121.340 120.570 -0.455 0.000 2.394 104 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 104 I C 2.097 177.733 176.117 -0.802 0.000 1.136 104 I CA 0.798 61.703 61.300 -0.658 0.000 1.425 104 I CB -0.036 37.383 38.000 -0.968 0.000 1.079 104 I HN -0.100 nan 8.210 nan 0.000 0.425 105 A N 0.187 122.565 122.820 -0.738 0.000 2.251 105 A HA 0.320 4.640 4.320 -0.000 0.000 0.209 105 A C 1.832 179.019 177.584 -0.662 0.000 1.187 105 A CA 0.667 51.996 52.037 -1.181 0.000 0.823 105 A CB -0.668 18.038 19.000 -0.489 0.000 0.846 105 A HN 0.547 nan 8.150 nan 0.000 0.486 106 G N -1.698 106.879 108.800 -0.371 0.000 2.155 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 106 G C 0.855 175.713 174.900 -0.069 0.000 0.983 106 G CA 1.048 46.059 45.100 -0.150 0.000 0.676 106 G HN 0.440 nan 8.290 nan 0.000 0.528 107 T N -0.137 114.371 114.554 -0.076 0.000 3.009 107 T HA 0.151 4.501 4.350 -0.000 0.000 0.258 107 T C 2.247 176.945 174.700 -0.005 0.000 1.063 107 T CA 2.230 64.316 62.100 -0.024 0.000 1.139 107 T CB -0.013 68.844 68.868 -0.018 0.000 0.890 107 T HN 1.035 nan 8.240 nan 0.000 0.471 108 T N -0.298 114.255 114.554 -0.002 0.000 3.231 108 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 108 T C 0.354 175.079 174.700 0.043 0.000 1.001 108 T CA -0.498 61.615 62.100 0.021 0.000 0.920 108 T CB 0.068 68.953 68.868 0.029 0.000 1.140 108 T HN 0.248 nan 8.240 nan 0.000 0.525 109 S N 1.212 116.938 115.700 0.044 0.000 2.566 109 S HA 0.728 5.198 4.470 -0.000 0.000 0.298 109 S C 0.034 174.645 174.600 0.018 0.000 1.083 109 S CA -0.608 57.636 58.200 0.073 0.000 0.978 109 S CB 1.610 64.931 63.200 0.202 0.000 1.073 109 S HN 0.491 nan 8.310 nan 0.000 0.491 110 T N -0.156 114.386 114.554 -0.021 0.000 2.874 110 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 110 T C 1.105 175.768 174.700 -0.062 0.000 0.994 110 T CA -0.770 61.302 62.100 -0.048 0.000 1.015 110 T CB 0.674 69.499 68.868 -0.072 0.000 1.028 110 T HN 0.556 nan 8.240 nan 0.000 0.523 111 L N 0.734 121.912 121.223 -0.076 0.000 2.043 111 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 111 L C 2.854 179.640 176.870 -0.140 0.000 1.075 111 L CA 2.085 56.859 54.840 -0.111 0.000 0.752 111 L CB -1.113 40.844 42.059 -0.170 0.000 0.891 111 L HN 0.973 nan 8.230 nan 0.000 0.432 112 Q N -0.531 119.181 119.800 -0.146 0.000 2.061 112 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 112 Q C 1.997 177.872 176.000 -0.208 0.000 0.984 112 Q CA 2.275 57.984 55.803 -0.158 0.000 0.846 112 Q CB -0.171 28.484 28.738 -0.139 0.000 0.902 112 Q HN 0.717 nan 8.270 nan 0.000 0.421 113 E N 0.243 120.285 120.200 -0.263 0.000 2.051 113 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 113 E C 2.225 178.539 176.600 -0.477 0.000 0.991 113 E CA 1.388 57.480 56.400 -0.513 0.000 0.799 113 E CB -0.095 29.267 29.700 -0.563 0.000 0.748 113 E HN 0.465 nan 8.360 nan 0.000 0.449 114 Q N 0.539 120.266 119.800 -0.121 0.000 2.077 114 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 114 Q C 2.322 178.356 176.000 0.057 0.000 0.989 114 Q CA 1.445 57.317 55.803 0.115 0.000 0.853 114 Q CB -0.260 28.531 28.738 0.088 0.000 0.907 114 Q HN 0.350 nan 8.270 nan 0.000 0.418 115 I N 0.316 120.869 120.570 -0.028 0.000 2.264 115 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 115 I C 2.322 178.426 176.117 -0.022 0.000 1.111 115 I CA 1.088 62.382 61.300 -0.009 0.000 1.382 115 I CB -0.702 37.275 38.000 -0.039 0.000 1.060 115 I HN 0.318 nan 8.210 nan 0.000 0.418 116 G N 0.573 109.296 108.800 -0.128 0.000 2.459 116 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G C 1.344 176.214 174.900 -0.051 0.000 1.183 116 G CA 0.400 45.403 45.100 -0.162 0.000 0.776 116 G HN 0.296 nan 8.290 nan 0.000 0.552 117 W N 0.737 122.027 121.300 -0.016 0.000 2.335 117 W HA 0.022 4.682 4.660 -0.000 0.000 0.311 117 W C 2.817 179.347 176.519 0.018 0.000 1.213 117 W CA 1.015 58.345 57.345 -0.024 0.000 1.274 117 W CB -0.831 28.591 29.460 -0.064 0.000 1.148 117 W HN 0.248 nan 8.180 nan 0.000 0.498 118 M N -0.383 119.357 119.600 0.232 0.000 2.319 118 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 118 M C 1.619 177.985 176.300 0.111 0.000 1.068 118 M CA 2.018 57.401 55.300 0.138 0.000 1.118 118 M CB -0.680 31.976 32.600 0.093 0.000 1.395 118 M HN -0.100 nan 8.290 nan 0.000 0.435 119 T N -3.776 110.844 114.554 0.110 0.000 3.134 119 T HA 0.120 4.470 4.350 -0.000 0.000 0.260 119 T C 0.464 175.221 174.700 0.095 0.000 1.027 119 T CA -0.429 61.717 62.100 0.077 0.000 0.913 119 T CB -0.323 68.573 68.868 0.046 0.000 1.046 119 T HN 0.308 nan 8.240 nan 0.000 0.553 120 H N 2.005 121.103 119.070 0.047 0.000 2.660 120 H HA 0.355 4.911 4.556 0.000 0.000 0.374 120 H C -0.611 174.743 175.328 0.043 0.000 1.291 120 H CA 0.210 56.286 56.048 0.046 0.000 1.437 120 H CB 0.864 30.676 29.762 0.083 0.000 1.509 120 H HN 0.280 nan 8.280 nan 0.000 0.614 121 N N 2.675 121.057 118.700 -0.529 0.000 2.573 121 N HA 0.266 5.006 4.740 -0.000 0.000 0.262 121 N C -2.758 172.645 175.510 -0.178 0.000 1.029 121 N CA -1.263 51.642 53.050 -0.242 0.000 0.882 121 N CB 1.149 39.512 38.487 -0.207 0.000 1.204 121 N HN 0.332 nan 8.380 nan 0.000 0.519 122 P HA 0.432 nan 4.420 nan 0.000 0.276 122 P C -2.775 174.657 177.300 0.220 0.000 1.244 122 P CA -1.407 61.758 63.100 0.109 0.000 0.801 122 P CB 0.277 32.039 31.700 0.104 0.000 1.006 123 P HA 0.241 nan 4.420 nan 0.000 0.274 123 P C -0.500 176.888 177.300 0.145 0.000 1.231 123 P CA 0.130 63.330 63.100 0.167 0.000 0.790 123 P CB 0.430 32.188 31.700 0.097 0.000 0.951 124 I N 3.575 124.234 120.570 0.149 0.000 2.371 124 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 124 I C -2.114 174.004 176.117 0.002 0.000 1.031 124 I CA -2.404 58.925 61.300 0.049 0.000 1.180 124 I CB 1.659 39.641 38.000 -0.031 0.000 1.336 124 I HN 0.084 nan 8.210 nan 0.000 0.467 125 P HA 0.021 nan 4.420 nan 0.000 0.237 125 P C 1.317 178.531 177.300 -0.144 0.000 1.788 125 P CA -0.160 62.909 63.100 -0.051 0.000 1.061 125 P CB -0.015 31.660 31.700 -0.041 0.000 1.967 126 V N 0.013 119.827 119.914 -0.168 0.000 2.469 126 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 126 V C 2.173 178.133 176.094 -0.223 0.000 1.064 126 V CA 2.241 64.362 62.300 -0.299 0.000 1.066 126 V CB -1.923 29.733 31.823 -0.278 0.000 0.667 126 V HN 0.330 nan 8.190 nan 0.000 0.461 127 G N 0.053 108.788 108.800 -0.108 0.000 2.433 127 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 127 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 127 G C 1.504 176.330 174.900 -0.123 0.000 1.186 127 G CA 0.863 45.918 45.100 -0.075 0.000 0.779 127 G HN 0.529 nan 8.290 nan 0.000 0.543 128 E N 0.342 120.463 120.200 -0.133 0.000 2.152 128 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 128 E C 2.575 179.058 176.600 -0.196 0.000 0.983 128 E CA 0.291 56.610 56.400 -0.135 0.000 0.818 128 E CB -0.094 29.552 29.700 -0.090 0.000 0.758 128 E HN 0.529 nan 8.360 nan 0.000 0.467 129 I N 0.173 120.565 120.570 -0.297 0.000 2.233 129 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 129 I C 2.416 178.062 176.117 -0.785 0.000 1.093 129 I CA 0.889 61.897 61.300 -0.487 0.000 1.380 129 I CB -0.290 37.327 38.000 -0.638 0.000 1.067 129 I HN 0.033 nan 8.210 nan 0.000 0.413 130 Y N 2.064 121.843 120.300 -0.869 0.000 2.224 130 Y HA -0.290 4.260 4.550 -0.000 0.000 0.289 130 Y C 2.507 178.190 175.900 -0.361 0.000 1.146 130 Y CA 1.616 59.248 58.100 -0.779 0.000 1.182 130 Y CB -0.453 37.711 38.460 -0.493 0.000 0.983 130 Y HN 0.062 nan 8.280 nan 0.000 0.524 131 K N 0.163 120.404 120.400 -0.265 0.000 2.097 131 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 131 K C 2.459 179.008 176.600 -0.086 0.000 1.049 131 K CA 1.447 57.626 56.287 -0.180 0.000 0.933 131 K CB -0.235 32.181 32.500 -0.140 0.000 0.717 131 K HN 0.230 nan 8.250 nan 0.000 0.442 132 R N -0.378 120.063 120.500 -0.098 0.000 2.083 132 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 132 R C 1.836 178.247 176.300 0.184 0.000 1.137 132 R CA 2.114 58.234 56.100 0.034 0.000 0.951 132 R CB -0.274 30.056 30.300 0.050 0.000 0.851 132 R HN 0.323 nan 8.270 nan 0.000 0.434 133 W N 0.631 121.934 121.300 0.004 0.000 2.358 133 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 133 W C 2.035 178.522 176.519 -0.054 0.000 1.208 133 W CA 0.428 57.779 57.345 0.009 0.000 1.274 133 W CB -1.003 28.507 29.460 0.083 0.000 1.138 133 W HN 0.149 nan 8.180 nan 0.000 0.515 134 I N -0.003 120.613 120.570 0.077 0.000 2.163 134 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 134 I C 2.318 178.386 176.117 -0.082 0.000 1.085 134 I CA 1.433 62.680 61.300 -0.089 0.000 1.347 134 I CB -0.647 37.202 38.000 -0.252 0.000 1.044 134 I HN -0.167 nan 8.210 nan 0.000 0.408 135 I N 0.280 120.840 120.570 -0.015 0.000 2.394 135 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 135 I C 2.467 178.585 176.117 0.001 0.000 1.136 135 I CA 1.219 62.516 61.300 -0.005 0.000 1.425 135 I CB -0.255 37.779 38.000 0.056 0.000 1.079 135 I HN 0.247 nan 8.210 nan 0.000 0.425 136 L N 0.533 121.779 121.223 0.039 0.000 1.989 136 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 136 L C 2.723 179.582 176.870 -0.019 0.000 1.071 136 L CA 1.895 56.752 54.840 0.028 0.000 0.749 136 L CB -1.184 40.913 42.059 0.063 0.000 0.890 136 L HN 0.309 nan 8.230 nan 0.000 0.431 137 G N -0.111 108.672 108.800 -0.028 0.000 2.446 137 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 137 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 137 G C 1.600 176.419 174.900 -0.134 0.000 1.168 137 G CA 0.757 45.812 45.100 -0.075 0.000 0.771 137 G HN 0.247 nan 8.290 nan 0.000 0.551 138 L N 0.446 121.585 121.223 -0.141 0.000 2.079 138 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 138 L C 2.785 179.573 176.870 -0.136 0.000 1.081 138 L CA 1.026 55.768 54.840 -0.164 0.000 0.752 138 L CB -0.462 41.515 42.059 -0.136 0.000 0.896 138 L HN 0.167 nan 8.230 nan 0.000 0.433 139 N N 0.367 119.019 118.700 -0.080 0.000 2.120 139 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 139 N C 1.753 177.215 175.510 -0.079 0.000 1.024 139 N CA 1.212 54.230 53.050 -0.054 0.000 0.852 139 N CB -0.144 38.330 38.487 -0.020 0.000 1.003 139 N HN 0.356 nan 8.380 nan 0.000 0.424 140 K N 0.719 121.063 120.400 -0.094 0.000 2.032 140 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 140 K C 2.127 178.633 176.600 -0.157 0.000 1.048 140 K CA 0.972 57.199 56.287 -0.099 0.000 0.927 140 K CB -0.206 32.238 32.500 -0.094 0.000 0.712 140 K HN 0.181 nan 8.250 nan 0.000 0.441 141 I N 0.703 121.104 120.570 -0.281 0.000 2.226 141 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 141 I C 2.262 178.110 176.117 -0.449 0.000 1.100 141 I CA 1.002 61.981 61.300 -0.534 0.000 1.374 141 I CB -0.314 37.129 38.000 -0.929 0.000 1.057 141 I HN -0.059 nan 8.210 nan 0.000 0.413 142 V N 0.870 120.631 119.914 -0.254 0.000 2.332 142 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 142 V C 2.592 178.685 176.094 -0.001 0.000 1.055 142 V CA 1.881 64.142 62.300 -0.064 0.000 1.038 142 V CB -0.758 31.066 31.823 0.001 0.000 0.651 142 V HN 0.376 nan 8.190 nan 0.000 0.450 143 R N -0.877 119.609 120.500 -0.024 0.000 2.073 143 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 143 R C 2.380 178.702 176.300 0.037 0.000 1.134 143 R CA 1.679 57.780 56.100 0.002 0.000 0.952 143 R CB -0.342 29.950 30.300 -0.014 0.000 0.850 143 R HN 0.423 nan 8.270 nan 0.000 0.433 144 M N -0.683 118.947 119.600 0.050 0.000 2.159 144 M HA -0.172 4.307 4.480 -0.000 0.000 0.263 144 M C 1.233 177.692 176.300 0.265 0.000 1.063 144 M CA 1.504 56.885 55.300 0.135 0.000 1.110 144 M CB -0.047 32.646 32.600 0.156 0.000 1.374 144 M HN 0.138 nan 8.290 nan 0.000 0.411 145 Y N -0.308 119.971 120.300 -0.034 0.000 2.529 145 Y HA 0.164 4.714 4.550 -0.000 0.000 0.290 145 Y C 1.368 177.278 175.900 0.017 0.000 1.177 145 Y CA -0.471 57.632 58.100 0.006 0.000 1.305 145 Y CB -0.634 37.853 38.460 0.045 0.000 1.047 145 Y HN -0.001 nan 8.280 nan 0.000 0.522 146 S N 1.835 117.619 115.700 0.139 0.000 2.509 146 S HA 0.042 4.512 4.470 -0.000 0.000 0.287 146 S C -1.291 173.326 174.600 0.028 0.000 1.248 146 S CA -1.127 57.112 58.200 0.064 0.000 1.089 146 S CB 0.622 63.839 63.200 0.028 0.000 0.900 146 S HN 0.118 nan 8.310 nan 0.000 0.496 147 P HA 0.044 nan 4.420 nan 0.000 0.220 147 P C -0.038 177.256 177.300 -0.011 0.000 1.148 147 P CA 0.917 64.016 63.100 -0.003 0.000 0.803 147 P CB 0.217 31.917 31.700 0.001 0.000 0.782 148 T N -1.165 113.380 114.554 -0.016 0.000 2.991 148 T HA 0.293 4.643 4.350 -0.000 0.000 0.303 148 T C -0.579 174.097 174.700 -0.041 0.000 1.015 148 T CA -0.512 61.574 62.100 -0.023 0.000 1.007 148 T CB 1.514 70.370 68.868 -0.019 0.000 1.034 148 T HN -0.203 nan 8.240 nan 0.000 0.446 149 S N 1.807 117.486 115.700 -0.036 0.000 2.566 149 S HA 0.087 4.557 4.470 -0.000 0.000 0.280 149 S C 1.581 176.133 174.600 -0.079 0.000 1.343 149 S CA -0.454 57.716 58.200 -0.050 0.000 1.036 149 S CB 0.071 63.253 63.200 -0.031 0.000 0.866 149 S HN 0.624 nan 8.310 nan 0.000 0.526 150 I N 4.449 124.946 120.570 -0.121 0.000 2.454 150 I HA -0.068 4.102 4.170 -0.000 0.000 0.254 150 I C 1.642 177.696 176.117 -0.105 0.000 1.156 150 I CA 1.385 62.559 61.300 -0.210 0.000 1.433 150 I CB -0.386 37.426 38.000 -0.312 0.000 1.082 150 I HN 0.775 nan 8.210 nan 0.000 0.432 151 L N -0.016 121.183 121.223 -0.040 0.000 2.275 151 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 151 L C 1.109 177.999 176.870 0.034 0.000 1.119 151 L CA 0.783 55.631 54.840 0.014 0.000 0.790 151 L CB -0.741 41.324 42.059 0.010 0.000 0.919 151 L HN 0.185 nan 8.230 nan 0.000 0.443 152 D N -0.121 120.288 120.400 0.016 0.000 2.328 152 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 152 D C 0.524 176.859 176.300 0.059 0.000 1.072 152 D CA 0.321 54.340 54.000 0.031 0.000 0.850 152 D CB 0.471 41.279 40.800 0.013 0.000 0.922 152 D HN 0.119 nan 8.370 nan 0.000 0.516 153 I N 1.816 122.439 120.570 0.087 0.000 2.291 153 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 153 I C 0.808 177.122 176.117 0.328 0.000 1.050 153 I CA -0.273 61.131 61.300 0.174 0.000 1.245 153 I CB 0.104 38.176 38.000 0.120 0.000 1.405 153 I HN -0.152 nan 8.210 nan 0.000 0.478 154 R N 4.884 125.539 120.500 0.259 0.000 2.574 154 R HA 0.436 4.776 4.340 -0.000 0.000 0.288 154 R C -0.325 175.969 176.300 -0.009 0.000 1.004 154 R CA -0.872 55.316 56.100 0.148 0.000 0.895 154 R CB 1.084 31.420 30.300 0.061 0.000 1.191 154 R HN 0.692 nan 8.270 nan 0.000 0.444 155 Q N 1.601 121.134 119.800 -0.445 0.000 2.274 155 Q HA 0.285 4.625 4.340 -0.000 0.000 0.280 155 Q C 0.774 176.675 176.000 -0.165 0.000 1.047 155 Q CA 0.679 56.181 55.803 -0.501 0.000 0.907 155 Q CB 0.637 28.842 28.738 -0.889 0.000 1.171 155 Q HN 0.995 nan 8.270 nan 0.000 0.381 156 G N 4.572 113.342 108.800 -0.050 0.000 2.647 156 G HA2 0.051 4.011 3.960 -0.000 0.000 0.234 156 G HA3 0.051 4.011 3.960 -0.000 0.000 0.234 156 G C -1.902 172.980 174.900 -0.030 0.000 1.252 156 G CA -1.014 44.075 45.100 -0.018 0.000 0.846 156 G HN 0.667 nan 8.290 nan 0.000 0.589 157 P HA 0.114 nan 4.420 nan 0.000 0.220 157 P C 1.552 178.849 177.300 -0.005 0.000 1.152 157 P CA 2.095 65.185 63.100 -0.017 0.000 0.812 157 P CB 0.251 31.944 31.700 -0.012 0.000 0.792 158 K N -0.135 120.268 120.400 0.005 0.000 2.358 158 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 158 K C 0.726 177.343 176.600 0.028 0.000 1.030 158 K CA 0.055 56.351 56.287 0.015 0.000 1.097 158 K CB -0.556 31.953 32.500 0.014 0.000 0.862 158 K HN 0.225 nan 8.250 nan 0.000 0.534 159 E N 2.122 122.342 120.200 0.033 0.000 2.229 159 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 159 E C -2.582 174.072 176.600 0.089 0.000 1.030 159 E CA -2.371 54.064 56.400 0.058 0.000 0.836 159 E CB 0.951 30.689 29.700 0.065 0.000 1.068 159 E HN 0.118 nan 8.360 nan 0.000 0.401 160 P HA -0.052 nan 4.420 nan 0.000 0.267 160 P C -0.014 177.415 177.300 0.215 0.000 1.200 160 P CA -0.067 63.116 63.100 0.137 0.000 0.772 160 P CB 0.351 32.114 31.700 0.106 0.000 0.855 161 F N 3.000 123.003 119.950 0.088 0.000 2.095 161 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 161 F C 2.429 178.331 175.800 0.171 0.000 1.104 161 F CA 1.605 59.694 58.000 0.147 0.000 1.232 161 F CB -0.352 38.710 39.000 0.104 0.000 0.987 161 F HN 0.253 nan 8.300 nan 0.000 0.475 162 R N 0.354 120.919 120.500 0.107 0.000 2.096 162 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 162 R C 1.854 178.137 176.300 -0.029 0.000 1.139 162 R CA 2.246 58.342 56.100 -0.006 0.000 0.952 162 R CB -0.680 29.655 30.300 0.059 0.000 0.854 162 R HN 0.241 nan 8.270 nan 0.000 0.436 163 D N -0.642 119.781 120.400 0.037 0.000 2.178 163 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 163 D C 1.544 177.876 176.300 0.053 0.000 0.980 163 D CA 1.097 55.125 54.000 0.046 0.000 0.842 163 D CB -0.366 40.476 40.800 0.070 0.000 0.948 163 D HN 0.391 nan 8.370 nan 0.000 0.472 164 Y N 1.321 121.575 120.300 -0.077 0.000 2.220 164 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 164 Y C 2.045 177.870 175.900 -0.124 0.000 1.129 164 Y CA 0.866 58.914 58.100 -0.086 0.000 1.161 164 Y CB -0.369 38.041 38.460 -0.084 0.000 0.997 164 Y HN -0.197 nan 8.280 nan 0.000 0.522 165 V N 0.909 120.498 119.914 -0.541 0.000 2.343 165 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 165 V C 2.087 178.117 176.094 -0.107 0.000 1.051 165 V CA 2.132 64.140 62.300 -0.488 0.000 1.036 165 V CB -0.755 30.815 31.823 -0.422 0.000 0.654 165 V HN 0.345 nan 8.190 nan 0.000 0.451 166 D N 0.182 120.545 120.400 -0.062 0.000 2.106 166 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 166 D C 2.444 178.753 176.300 0.016 0.000 0.997 166 D CA 1.491 55.500 54.000 0.015 0.000 0.834 166 D CB -0.265 40.539 40.800 0.007 0.000 0.956 166 D HN 0.407 nan 8.370 nan 0.000 0.448 167 R N -0.621 119.865 120.500 -0.023 0.000 2.075 167 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 167 R C 2.365 178.627 176.300 -0.064 0.000 1.126 167 R CA 0.591 56.679 56.100 -0.020 0.000 0.963 167 R CB -0.542 29.768 30.300 0.015 0.000 0.858 167 R HN 0.202 nan 8.270 nan 0.000 0.435 168 F N 0.640 120.398 119.950 -0.319 0.000 2.046 168 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 168 F C 1.836 177.422 175.800 -0.357 0.000 1.123 168 F CA 1.650 59.391 58.000 -0.432 0.000 1.199 168 F CB -0.317 38.232 39.000 -0.751 0.000 0.972 168 F HN -0.078 nan 8.300 nan 0.000 0.474 169 Y N -0.119 120.205 120.300 0.041 0.000 2.373 169 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 169 Y C 2.699 178.563 175.900 -0.059 0.000 1.129 169 Y CA 1.428 59.526 58.100 -0.004 0.000 1.226 169 Y CB -1.106 37.380 38.460 0.043 0.000 1.000 169 Y HN -0.070 nan 8.280 nan 0.000 0.549 170 K N -0.231 120.212 120.400 0.071 0.000 2.057 170 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 170 K C 2.060 178.645 176.600 -0.026 0.000 1.049 170 K CA 2.088 58.391 56.287 0.026 0.000 0.931 170 K CB -1.039 31.471 32.500 0.016 0.000 0.714 170 K HN 0.443 nan 8.250 nan 0.000 0.440 171 T N 1.148 115.643 114.554 -0.098 0.000 2.777 171 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 171 T C 1.682 176.280 174.700 -0.169 0.000 1.040 171 T CA 1.361 63.377 62.100 -0.140 0.000 1.141 171 T CB -0.333 68.409 68.868 -0.209 0.000 0.868 171 T HN 0.217 nan 8.240 nan 0.000 0.444 172 L N 1.388 122.459 121.223 -0.254 0.000 2.083 172 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 172 L C 2.493 179.323 176.870 -0.067 0.000 1.083 172 L CA 1.678 56.386 54.840 -0.221 0.000 0.752 172 L CB -0.533 41.354 42.059 -0.285 0.000 0.899 172 L HN 0.079 nan 8.230 nan 0.000 0.433 173 R N -0.719 119.775 120.500 -0.009 0.000 2.073 173 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 173 R C 2.143 178.448 176.300 0.008 0.000 1.134 173 R CA 1.326 57.440 56.100 0.024 0.000 0.952 173 R CB -0.385 29.942 30.300 0.045 0.000 0.850 173 R HN 0.450 nan 8.270 nan 0.000 0.433 174 A N 1.122 123.941 122.820 -0.001 0.000 2.024 174 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 174 A C 1.294 178.877 177.584 -0.001 0.000 1.164 174 A CA 1.438 53.480 52.037 0.009 0.000 0.643 174 A CB -0.226 18.782 19.000 0.013 0.000 0.806 174 A HN 0.473 nan 8.150 nan 0.000 0.451 175 E N -0.150 120.036 120.200 -0.023 0.000 2.368 175 E HA 0.120 4.470 4.350 -0.000 0.000 0.188 175 E C -0.301 176.288 176.600 -0.018 0.000 1.061 175 E CA 0.063 56.447 56.400 -0.027 0.000 0.933 175 E CB -0.017 29.651 29.700 -0.054 0.000 1.091 175 E HN 0.775 nan 8.360 nan 0.000 0.458 189 L N 1.027 122.309 121.223 0.100 0.000 2.465 189 L HA 0.695 5.035 4.340 -0.000 0.000 0.224 189 L C 2.671 179.607 176.870 0.110 0.000 1.145 189 L CA 2.042 56.961 54.840 0.132 0.000 0.834 189 L CB -1.535 40.639 42.059 0.190 0.000 0.944 189 L HN 0.598 nan 8.230 nan 0.000 0.451 190 L N -0.040 121.119 121.223 -0.106 0.000 2.056 190 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 190 L C 2.667 179.495 176.870 -0.071 0.000 1.078 190 L CA 2.320 56.845 54.840 -0.524 0.000 0.749 190 L CB -0.562 40.889 42.059 -1.013 0.000 0.901 190 L HN 0.258 nan 8.230 nan 0.000 0.433 191 V N -1.074 118.835 119.914 -0.008 0.000 2.358 191 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 191 V C 2.514 178.641 176.094 0.056 0.000 1.047 191 V CA 3.291 65.626 62.300 0.058 0.000 1.035 191 V CB -1.586 30.258 31.823 0.036 0.000 0.658 191 V HN 0.553 nan 8.190 nan 0.000 0.452 192 Q N 0.313 120.145 119.800 0.052 0.000 2.112 192 Q HA -0.314 4.026 4.340 -0.000 0.000 0.206 192 Q C 1.935 177.967 176.000 0.053 0.000 0.987 192 Q CA 2.200 58.033 55.803 0.050 0.000 0.858 192 Q CB -0.983 27.790 28.738 0.059 0.000 0.905 192 Q HN 0.848 nan 8.270 nan 0.000 0.420 193 N N -0.428 118.329 118.700 0.095 0.000 2.336 193 N HA 0.379 5.119 4.740 -0.000 0.000 0.189 193 N C 0.232 175.698 175.510 -0.073 0.000 1.113 193 N CA 0.624 53.724 53.050 0.082 0.000 0.858 193 N CB 0.283 38.895 38.487 0.210 0.000 0.970 193 N HN 0.711 nan 8.380 nan 0.000 0.471 194 A N 1.368 124.142 122.820 -0.077 0.000 2.386 194 A HA 0.230 4.550 4.320 -0.000 0.000 0.248 194 A C 0.776 178.254 177.584 -0.177 0.000 1.082 194 A CA -0.565 51.334 52.037 -0.230 0.000 0.789 194 A CB 0.148 19.165 19.000 0.029 0.000 1.025 194 A HN 0.406 nan 8.150 nan 0.000 0.490 195 N N 1.395 119.978 118.700 -0.196 0.000 2.297 195 N HA 0.158 4.898 4.740 -0.000 0.000 0.232 195 N C -2.258 173.207 175.510 -0.075 0.000 1.311 195 N CA -1.124 51.858 53.050 -0.114 0.000 0.897 195 N CB -0.395 38.036 38.487 -0.094 0.000 1.137 195 N HN 0.186 nan 8.380 nan 0.000 0.449 196 P HA -0.084 nan 4.420 nan 0.000 0.214 196 P C 1.096 178.365 177.300 -0.050 0.000 1.163 196 P CA 2.705 65.779 63.100 -0.045 0.000 0.883 196 P CB -0.601 31.079 31.700 -0.034 0.000 0.788 197 D N -0.837 119.533 120.400 -0.051 0.000 2.106 197 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 197 D C 1.983 178.232 176.300 -0.084 0.000 0.997 197 D CA 2.058 56.024 54.000 -0.057 0.000 0.834 197 D CB -1.597 39.173 40.800 -0.050 0.000 0.956 197 D HN 0.161 nan 8.370 nan 0.000 0.448 198 C N -0.196 119.038 119.300 -0.110 0.000 2.457 198 C HA 0.090 4.550 4.460 -0.000 0.000 0.278 198 C C 2.888 177.785 174.990 -0.154 0.000 1.309 198 C CA 1.110 60.016 59.018 -0.187 0.000 1.735 198 C CB -0.375 27.201 27.740 -0.274 0.000 1.992 198 C HN 0.568 nan 8.230 nan 0.000 0.493 199 K N 0.581 120.925 120.400 -0.093 0.000 2.103 199 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 199 K C 2.079 178.646 176.600 -0.055 0.000 1.048 199 K CA 2.298 58.550 56.287 -0.058 0.000 0.930 199 K CB -1.212 31.265 32.500 -0.038 0.000 0.716 199 K HN 0.758 nan 8.250 nan 0.000 0.444 200 T N 0.429 114.948 114.554 -0.057 0.000 2.737 200 T HA 0.061 4.411 4.350 -0.000 0.000 0.265 200 T C 1.935 176.602 174.700 -0.056 0.000 1.038 200 T CA 1.663 63.734 62.100 -0.047 0.000 1.144 200 T CB -0.394 68.449 68.868 -0.041 0.000 0.866 200 T HN 0.362 nan 8.240 nan 0.000 0.434 201 I N 1.386 121.909 120.570 -0.078 0.000 2.264 201 I HA -0.175 3.994 4.170 -0.000 0.000 0.248 201 I C 3.229 179.293 176.117 -0.088 0.000 1.111 201 I CA 1.372 62.620 61.300 -0.087 0.000 1.382 201 I CB -0.674 37.254 38.000 -0.120 0.000 1.060 201 I HN 0.377 nan 8.210 nan 0.000 0.418 202 L N 0.921 122.083 121.223 -0.102 0.000 2.044 202 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 202 L C 3.030 179.878 176.870 -0.037 0.000 1.075 202 L CA 2.444 57.236 54.840 -0.079 0.000 0.747 202 L CB -2.031 39.980 42.059 -0.080 0.000 0.903 202 L HN 0.351 nan 8.230 nan 0.000 0.435 203 K N -0.029 120.353 120.400 -0.030 0.000 2.281 203 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 203 K C 2.421 179.011 176.600 -0.017 0.000 1.046 203 K CA 2.011 58.288 56.287 -0.016 0.000 0.938 203 K CB -1.381 31.111 32.500 -0.014 0.000 0.737 203 K HN 1.179 nan 8.250 nan 0.000 0.458 204 A N 0.683 123.488 122.820 -0.025 0.000 1.930 204 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 204 A C 2.768 180.341 177.584 -0.018 0.000 1.175 204 A CA 1.894 53.917 52.037 -0.022 0.000 0.627 204 A CB -0.755 18.228 19.000 -0.029 0.000 0.815 204 A HN 1.121 nan 8.150 nan 0.000 0.443 205 L N -1.405 119.805 121.223 -0.021 0.000 2.362 205 L HA 0.388 4.728 4.340 -0.000 0.000 0.219 205 L C 1.772 178.639 176.870 -0.004 0.000 1.134 205 L CA 1.622 56.454 54.840 -0.013 0.000 0.807 205 L CB -2.203 39.848 42.059 -0.014 0.000 0.927 205 L HN 1.759 nan 8.230 nan 0.000 0.447 206 G N -1.385 107.413 108.800 -0.003 0.000 2.725 206 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 206 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 206 G C -2.261 172.644 174.900 0.008 0.000 1.357 206 G CA -0.198 44.903 45.100 0.002 0.000 0.866 206 G HN 0.735 nan 8.290 nan 0.000 0.548 207 P HA 0.500 nan 4.420 nan 0.000 0.276 207 P C 0.875 178.186 177.300 0.018 0.000 1.252 207 P CA 1.378 64.488 63.100 0.017 0.000 0.802 207 P CB 0.726 32.436 31.700 0.016 0.000 1.035 208 G N -0.534 108.281 108.800 0.024 0.000 2.160 208 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.251 208 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.251 208 G C 0.336 175.251 174.900 0.025 0.000 1.008 208 G CA -0.029 45.085 45.100 0.024 0.000 0.724 208 G HN 0.825 nan 8.290 nan 0.000 0.514 209 A N 0.501 123.338 122.820 0.028 0.000 2.363 209 A HA 0.764 5.084 4.320 -0.000 0.000 0.270 209 A C 1.002 178.610 177.584 0.040 0.000 1.121 209 A CA 0.850 52.905 52.037 0.030 0.000 0.800 209 A CB 0.355 19.372 19.000 0.029 0.000 1.052 209 A HN 1.823 nan 8.150 nan 0.000 0.493 210 T N 0.846 115.421 114.554 0.035 0.000 2.898 210 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 210 T C 1.099 175.830 174.700 0.052 0.000 1.049 210 T CA -0.174 61.948 62.100 0.036 0.000 1.095 210 T CB 0.486 69.368 68.868 0.024 0.000 0.976 210 T HN 0.764 nan 8.240 nan 0.000 0.539 211 L N 1.222 122.475 121.223 0.051 0.000 2.079 211 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 211 L C 2.568 179.483 176.870 0.076 0.000 1.081 211 L CA 2.151 57.034 54.840 0.072 0.000 0.752 211 L CB -1.158 40.913 42.059 0.020 0.000 0.896 211 L HN 1.005 nan 8.230 nan 0.000 0.433 212 E N -0.532 119.694 120.200 0.043 0.000 2.051 212 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 212 E C 1.987 178.620 176.600 0.055 0.000 0.991 212 E CA 1.627 58.053 56.400 0.043 0.000 0.799 212 E CB -0.101 29.612 29.700 0.023 0.000 0.748 212 E HN 0.683 nan 8.360 nan 0.000 0.449 213 E N -0.011 120.217 120.200 0.046 0.000 2.077 213 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 213 E C 2.215 178.841 176.600 0.045 0.000 0.989 213 E CA 1.606 58.028 56.400 0.036 0.000 0.800 213 E CB -0.072 29.643 29.700 0.026 0.000 0.746 213 E HN 0.378 nan 8.360 nan 0.000 0.452 214 M N -0.221 119.426 119.600 0.079 0.000 2.108 214 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 214 M C 2.336 178.719 176.300 0.138 0.000 1.066 214 M CA 1.481 56.840 55.300 0.099 0.000 1.107 214 M CB -0.339 32.388 32.600 0.211 0.000 1.356 214 M HN 0.178 nan 8.290 nan 0.000 0.406 215 M N -0.767 118.976 119.600 0.239 0.000 2.254 215 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 215 M C 2.039 178.427 176.300 0.146 0.000 1.066 215 M CA 1.333 56.813 55.300 0.300 0.000 1.123 215 M CB -0.627 32.111 32.600 0.230 0.000 1.388 215 M HN 0.267 nan 8.290 nan 0.000 0.425 216 T N 1.067 115.668 114.554 0.079 0.000 2.777 216 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 216 T C 1.950 176.654 174.700 0.007 0.000 1.040 216 T CA 1.495 63.619 62.100 0.040 0.000 1.141 216 T CB -0.277 68.607 68.868 0.027 0.000 0.868 216 T HN 0.481 nan 8.240 nan 0.000 0.444 217 A N 0.504 123.311 122.820 -0.022 0.000 1.933 217 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 217 A C 2.177 179.691 177.584 -0.116 0.000 1.175 217 A CA 1.259 53.254 52.037 -0.071 0.000 0.628 217 A CB -0.862 18.081 19.000 -0.094 0.000 0.814 217 A HN 0.631 nan 8.150 nan 0.000 0.444 218 C N 0.254 119.449 119.300 -0.176 0.000 2.589 218 C HA 0.298 4.758 4.460 -0.000 0.000 0.307 218 C C 1.036 176.003 174.990 -0.038 0.000 1.328 218 C CA -0.876 58.009 59.018 -0.222 0.000 1.742 218 C CB -1.911 25.435 27.740 -0.655 0.000 2.037 218 C HN 0.561 nan 8.230 nan 0.000 0.592 219 Q N 0.000 119.805 119.800 0.009 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 219 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481