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 1ht2_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.022 0.000 1.109 1 T CA 0.000 62.118 62.100 0.031 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 T N 3.167 117.729 114.554 0.013 0.000 3.011 2 T HA 0.593 4.943 4.350 0.000 0.000 0.303 2 T C -0.964 173.731 174.700 -0.010 0.000 0.997 2 T CA -0.728 61.374 62.100 0.003 0.000 1.007 2 T CB 0.926 69.806 68.868 0.021 0.000 1.017 2 T HN 0.687 nan 8.240 nan 0.000 0.443 3 I N 3.678 124.237 120.570 -0.019 0.000 2.362 3 I HA 0.482 4.652 4.170 0.000 0.000 0.289 3 I C -0.419 175.688 176.117 -0.017 0.000 0.994 3 I CA -0.909 60.382 61.300 -0.014 0.000 1.158 3 I CB 1.507 39.506 38.000 -0.001 0.000 1.315 3 I HN 0.363 nan 8.210 nan 0.000 0.451 4 V N 5.190 125.089 119.914 -0.025 0.000 2.444 4 V HA 0.416 4.536 4.120 0.000 0.000 0.294 4 V C 0.079 176.158 176.094 -0.025 0.000 1.022 4 V CA -0.481 61.802 62.300 -0.028 0.000 0.850 4 V CB 1.904 33.702 31.823 -0.043 0.000 0.992 4 V HN 0.809 nan 8.190 nan 0.000 0.426 5 S N 4.314 120.007 115.700 -0.012 0.000 2.473 5 S HA 0.883 5.353 4.470 0.000 0.000 0.307 5 S C -0.870 173.731 174.600 0.002 0.000 1.094 5 S CA -0.376 57.822 58.200 -0.003 0.000 1.070 5 S CB 1.516 64.719 63.200 0.006 0.000 1.019 5 S HN 0.488 nan 8.310 nan 0.000 0.480 6 V N 4.401 124.320 119.914 0.007 0.000 3.078 6 V HA 0.701 4.821 4.120 0.000 0.000 0.311 6 V C -0.443 175.675 176.094 0.040 0.000 1.138 6 V CA -1.014 61.296 62.300 0.016 0.000 1.007 6 V CB 2.277 34.102 31.823 0.003 0.000 1.045 6 V HN 0.872 nan 8.190 nan 0.000 0.432 7 R N 2.346 122.877 120.500 0.051 0.000 2.518 7 R HA 0.622 4.962 4.340 0.000 0.000 0.296 7 R C -1.221 175.125 176.300 0.077 0.000 1.080 7 R CA -0.590 55.562 56.100 0.087 0.000 0.922 7 R CB 1.450 31.810 30.300 0.100 0.000 1.184 7 R HN 0.858 nan 8.270 nan 0.000 0.445 8 R N 3.627 124.177 120.500 0.082 0.000 2.548 8 R HA 0.216 4.556 4.340 0.000 0.000 0.280 8 R C -1.033 175.290 176.300 0.039 0.000 1.061 8 R CA -0.529 55.603 56.100 0.053 0.000 0.915 8 R CB 1.085 31.409 30.300 0.039 0.000 1.210 8 R HN 0.823 nan 8.270 nan 0.000 0.442 9 N N 2.127 120.815 118.700 -0.020 0.000 2.671 9 N HA -0.167 4.573 4.740 0.000 0.000 0.261 9 N C 0.169 175.488 175.510 -0.317 0.000 1.053 9 N CA 1.458 54.446 53.050 -0.105 0.000 0.732 9 N CB -1.212 37.248 38.487 -0.044 0.000 0.887 9 N HN 1.072 nan 8.380 nan 0.000 0.546 10 G N 0.560 109.090 108.800 -0.450 0.000 2.395 10 G HA2 -0.306 3.654 3.960 0.000 0.000 0.300 10 G HA3 -0.306 3.654 3.960 0.000 0.000 0.300 10 G C -0.532 173.673 174.900 -1.158 0.000 0.998 10 G CA 0.824 45.188 45.100 -1.227 0.000 1.046 10 G HN 0.896 nan 8.290 nan 0.000 0.513 11 H N -1.981 116.882 119.070 -0.345 0.000 3.042 11 H HA 0.551 5.107 4.556 0.000 0.000 0.345 11 H C -0.870 174.517 175.328 0.099 0.000 1.052 11 H CA -0.307 55.699 56.048 -0.070 0.000 1.311 11 H CB 1.962 31.678 29.762 -0.076 0.000 1.810 11 H HN 0.425 nan 8.280 nan 0.000 0.505 12 V N 4.669 124.763 119.914 0.301 0.000 2.656 12 V HA 0.727 4.847 4.120 0.000 0.000 0.307 12 V C -0.689 175.467 176.094 0.103 0.000 1.051 12 V CA -0.545 61.867 62.300 0.187 0.000 0.893 12 V CB 1.690 33.621 31.823 0.181 0.000 0.999 12 V HN 0.569 nan 8.190 nan 0.000 0.426 13 V N 4.700 124.644 119.914 0.051 0.000 3.158 13 V HA 0.762 4.882 4.120 0.000 0.000 0.311 13 V C -0.822 175.274 176.094 0.003 0.000 1.181 13 V CA -0.841 61.466 62.300 0.012 0.000 1.054 13 V CB 2.284 34.094 31.823 -0.022 0.000 1.085 13 V HN 0.788 nan 8.190 nan 0.000 0.446 14 I N 1.114 121.677 120.570 -0.012 0.000 2.627 14 I HA 0.752 4.922 4.170 0.000 0.000 0.288 14 I C -0.302 175.798 176.117 -0.028 0.000 1.202 14 I CA -0.514 60.779 61.300 -0.012 0.000 1.050 14 I CB 1.854 39.854 38.000 -0.001 0.000 1.264 14 I HN 1.108 nan 8.210 nan 0.000 0.429 15 A N 4.214 127.009 122.820 -0.043 0.000 2.423 15 A HA 1.033 5.353 4.320 0.000 0.000 0.304 15 A C -0.497 177.061 177.584 -0.043 0.000 1.104 15 A CA -0.576 51.419 52.037 -0.071 0.000 0.757 15 A CB 2.085 20.994 19.000 -0.151 0.000 1.313 15 A HN 0.846 nan 8.150 nan 0.000 0.423 16 G N 0.331 109.121 108.800 -0.016 0.000 2.698 16 G HA2 0.560 4.520 3.960 0.000 0.000 0.293 16 G HA3 0.560 4.520 3.960 0.000 0.000 0.293 16 G C -1.499 173.475 174.900 0.124 0.000 1.437 16 G CA -0.227 44.892 45.100 0.032 0.000 0.852 16 G HN 0.908 nan 8.290 nan 0.000 0.499 17 D N -0.972 119.511 120.400 0.138 0.000 2.478 17 D HA 0.549 5.189 4.640 0.000 0.000 0.263 17 D C 0.627 177.072 176.300 0.241 0.000 1.153 17 D CA -0.333 53.793 54.000 0.210 0.000 1.038 17 D CB 1.867 42.741 40.800 0.124 0.000 1.120 17 D HN 0.742 nan 8.370 nan 0.000 0.564 18 G N -0.598 108.389 108.800 0.310 0.000 4.331 18 G HA2 0.112 4.072 3.960 0.000 0.000 0.299 18 G HA3 0.112 4.072 3.960 0.000 0.000 0.299 18 G C -0.108 174.804 174.900 0.021 0.000 1.158 18 G CA -0.388 44.821 45.100 0.181 0.000 0.916 18 G HN 0.458 nan 8.290 nan 0.000 0.553 19 Q N 0.776 120.603 119.800 0.045 0.000 2.271 19 Q HA 0.697 5.037 4.340 0.000 0.000 0.258 19 Q C -0.772 175.243 176.000 0.026 0.000 0.936 19 Q CA -0.593 55.228 55.803 0.031 0.000 0.909 19 Q CB 1.662 30.437 28.738 0.062 0.000 1.253 19 Q HN 0.212 nan 8.270 nan 0.000 0.440 20 A N 3.110 125.941 122.820 0.019 0.000 2.330 20 A HA 0.683 5.003 4.320 0.000 0.000 0.313 20 A C -0.927 176.682 177.584 0.042 0.000 1.124 20 A CA -0.525 51.523 52.037 0.018 0.000 0.774 20 A CB 1.729 20.731 19.000 0.003 0.000 1.198 20 A HN 0.710 nan 8.150 nan 0.000 0.465 21 T N 1.849 116.437 114.554 0.057 0.000 2.863 21 T HA 0.617 4.967 4.350 0.000 0.000 0.285 21 T C -0.863 173.869 174.700 0.054 0.000 1.009 21 T CA -0.300 61.855 62.100 0.091 0.000 0.989 21 T CB 1.409 70.410 68.868 0.222 0.000 1.004 21 T HN 0.566 nan 8.240 nan 0.000 0.455 22 L N 2.621 123.878 121.223 0.058 0.000 2.377 22 L HA 0.593 4.933 4.340 0.000 0.000 0.270 22 L C 0.825 177.728 176.870 0.054 0.000 0.991 22 L CA 0.519 55.382 54.840 0.038 0.000 0.851 22 L CB 0.249 42.324 42.059 0.027 0.000 1.218 22 L HN 0.979 nan 8.230 nan 0.000 0.420 23 G N 3.998 112.832 108.800 0.056 0.000 2.601 23 G HA2 -0.372 3.588 3.960 0.000 0.000 0.306 23 G HA3 -0.372 3.588 3.960 0.000 0.000 0.306 23 G C 0.531 175.499 174.900 0.113 0.000 1.172 23 G CA 0.545 45.686 45.100 0.068 0.000 0.966 23 G HN 0.634 nan 8.290 nan 0.000 0.542 24 N N 2.078 120.826 118.700 0.081 0.000 2.282 24 N HA 0.296 5.036 4.740 0.000 0.000 0.240 24 N C 0.359 175.899 175.510 0.050 0.000 1.182 24 N CA 1.106 54.200 53.050 0.074 0.000 0.874 24 N CB 1.029 39.543 38.487 0.044 0.000 1.126 24 N HN 1.066 nan 8.380 nan 0.000 0.516 25 T N -2.971 111.617 114.554 0.056 0.000 2.906 25 T HA 0.523 4.873 4.350 0.000 0.000 0.295 25 T C -0.272 174.455 174.700 0.046 0.000 1.075 25 T CA -0.666 61.457 62.100 0.038 0.000 1.005 25 T CB 2.004 70.887 68.868 0.025 0.000 1.136 25 T HN -0.231 nan 8.240 nan 0.000 0.498 26 V N 3.793 123.726 119.914 0.032 0.000 2.432 26 V HA 0.259 4.379 4.120 0.000 0.000 0.271 26 V C 1.537 177.642 176.094 0.018 0.000 1.046 26 V CA -0.579 61.739 62.300 0.031 0.000 0.945 26 V CB 0.804 32.639 31.823 0.020 0.000 0.992 26 V HN 1.060 nan 8.190 nan 0.000 0.471 27 M N 3.814 123.424 119.600 0.018 0.000 2.191 27 M HA 0.153 4.633 4.480 0.000 0.000 0.262 27 M C 0.966 177.262 176.300 -0.007 0.000 1.083 27 M CA 1.614 56.919 55.300 0.007 0.000 1.154 27 M CB 0.294 32.900 32.600 0.010 0.000 1.344 27 M HN 0.595 nan 8.290 nan 0.000 0.431 28 K N -1.168 119.223 120.400 -0.015 0.000 2.435 28 K HA 0.439 4.759 4.320 0.000 0.000 0.251 28 K C 0.013 176.575 176.600 -0.064 0.000 0.954 28 K CA -0.168 56.093 56.287 -0.044 0.000 0.820 28 K CB 1.911 34.383 32.500 -0.046 0.000 1.292 28 K HN 0.151 nan 8.250 nan 0.000 0.436 29 G N 1.139 109.870 108.800 -0.115 0.000 3.079 29 G HA2 0.008 3.968 3.960 0.000 0.000 0.233 29 G HA3 0.008 3.968 3.960 0.000 0.000 0.233 29 G C -0.103 174.588 174.900 -0.349 0.000 1.062 29 G CA -0.276 44.739 45.100 -0.143 0.000 0.809 29 G HN 0.792 nan 8.290 nan 0.000 0.535 30 N N 0.198 118.595 118.700 -0.506 0.000 2.599 30 N HA 0.266 5.006 4.740 0.000 0.000 0.309 30 N C -0.745 174.402 175.510 -0.605 0.000 1.743 30 N CA -0.438 51.927 53.050 -1.142 0.000 0.918 30 N CB 1.493 39.306 38.487 -1.124 0.000 1.339 30 N HN -0.141 nan 8.380 nan 0.000 0.493 31 V N 1.182 120.947 119.914 -0.248 0.000 2.479 31 V HA 0.030 4.150 4.120 0.000 0.000 0.281 31 V C 0.743 176.909 176.094 0.120 0.000 1.031 31 V CA -0.230 62.050 62.300 -0.033 0.000 1.038 31 V CB 0.753 32.571 31.823 -0.009 0.000 0.981 31 V HN 0.423 nan 8.190 nan 0.000 0.478 32 K N 4.892 125.401 120.400 0.182 0.000 2.315 32 K HA 0.186 4.506 4.320 0.000 0.000 0.291 32 K C 0.666 177.419 176.600 0.256 0.000 1.074 32 K CA 0.003 56.447 56.287 0.262 0.000 0.936 32 K CB 0.194 32.836 32.500 0.237 0.000 1.049 32 K HN 0.614 nan 8.250 nan 0.000 0.471 33 K N 2.287 122.798 120.400 0.184 0.000 2.373 33 K HA 0.135 4.455 4.320 0.000 0.000 0.202 33 K C -0.743 175.997 176.600 0.233 0.000 1.025 33 K CA -0.145 56.187 56.287 0.075 0.000 1.115 33 K CB 1.046 33.445 32.500 -0.168 0.000 0.858 33 K HN 0.210 nan 8.250 nan 0.000 0.525 34 V N 2.530 122.564 119.914 0.200 0.000 2.462 34 V HA 0.292 4.412 4.120 0.000 0.000 0.288 34 V C -0.089 176.031 176.094 0.043 0.000 1.020 34 V CA -0.908 61.460 62.300 0.114 0.000 0.857 34 V CB 1.277 33.132 31.823 0.053 0.000 1.013 34 V HN 0.207 nan 8.190 nan 0.000 0.431 35 R N 3.336 123.794 120.500 -0.070 0.000 2.722 35 R HA 0.799 5.139 4.340 0.000 0.000 0.210 35 R C -0.479 175.714 176.300 -0.179 0.000 1.453 35 R CA -1.006 55.003 56.100 -0.153 0.000 0.964 35 R CB 1.001 31.115 30.300 -0.309 0.000 2.311 35 R HN 0.458 nan 8.270 nan 0.000 0.517 36 R N -0.348 120.025 120.500 -0.211 0.000 2.680 36 R HA 0.526 4.866 4.340 0.000 0.000 0.269 36 R C -1.196 175.013 176.300 -0.152 0.000 1.026 36 R CA -0.525 55.488 56.100 -0.144 0.000 0.889 36 R CB 1.893 32.149 30.300 -0.073 0.000 1.241 36 R HN 0.341 nan 8.270 nan 0.000 0.463 37 L N 0.312 121.493 121.223 -0.070 0.000 2.332 37 L HA 0.475 4.815 4.340 0.000 0.000 0.242 37 L C -0.683 176.250 176.870 0.105 0.000 1.127 37 L CA -1.141 53.698 54.840 -0.003 0.000 0.948 37 L CB 0.514 42.597 42.059 0.041 0.000 1.553 37 L HN 0.654 nan 8.230 nan 0.000 0.419 38 Y N 2.807 123.078 120.300 -0.047 0.000 2.961 38 Y HA -0.314 4.236 4.550 0.000 0.000 0.184 38 Y C 0.400 176.276 175.900 -0.041 0.000 1.515 38 Y CA 0.614 58.682 58.100 -0.053 0.000 0.883 38 Y CB -1.505 36.915 38.460 -0.068 0.000 1.412 38 Y HN 0.740 nan 8.280 nan 0.000 0.362 39 N N 2.005 120.604 118.700 -0.169 0.000 2.699 39 N HA -0.229 4.511 4.740 0.000 0.000 0.256 39 N C -0.429 175.023 175.510 -0.096 0.000 0.993 39 N CA 1.473 54.417 53.050 -0.176 0.000 0.759 39 N CB -0.892 37.414 38.487 -0.302 0.000 0.906 39 N HN 0.653 nan 8.380 nan 0.000 0.541 40 D N -1.862 118.515 120.400 -0.038 0.000 2.701 40 D HA -0.225 4.415 4.640 0.000 0.000 0.235 40 D C 0.717 177.027 176.300 0.016 0.000 1.155 40 D CA 1.281 55.274 54.000 -0.010 0.000 0.649 40 D CB -0.307 40.482 40.800 -0.018 0.000 1.050 40 D HN 0.683 nan 8.370 nan 0.000 0.425 41 K N -1.255 119.181 120.400 0.061 0.000 2.367 41 K HA 0.177 4.497 4.320 0.000 0.000 0.198 41 K C 0.471 177.134 176.600 0.105 0.000 1.132 41 K CA 0.175 56.524 56.287 0.103 0.000 0.941 41 K CB 1.165 33.789 32.500 0.206 0.000 1.052 41 K HN -0.018 nan 8.250 nan 0.000 0.507 42 V N 4.641 124.632 119.914 0.127 0.000 2.370 42 V HA 0.304 4.424 4.120 0.000 0.000 0.283 42 V C 0.083 176.200 176.094 0.038 0.000 1.023 42 V CA -0.927 61.425 62.300 0.087 0.000 0.857 42 V CB 1.053 32.950 31.823 0.123 0.000 0.985 42 V HN 0.187 nan 8.190 nan 0.000 0.443 43 I N 2.326 122.904 120.570 0.013 0.000 2.783 43 I HA 1.005 5.175 4.170 0.000 0.000 0.312 43 I C 0.003 176.082 176.117 -0.064 0.000 0.988 43 I CA -0.449 60.832 61.300 -0.032 0.000 1.182 43 I CB 1.814 39.807 38.000 -0.011 0.000 1.368 43 I HN 0.662 nan 8.210 nan 0.000 0.511 44 A N 2.485 125.227 122.820 -0.130 0.000 2.605 44 A HA 0.822 5.142 4.320 0.000 0.000 0.294 44 A C -0.653 176.881 177.584 -0.084 0.000 1.062 44 A CA -0.111 51.835 52.037 -0.151 0.000 0.682 44 A CB 1.120 19.905 19.000 -0.359 0.000 1.278 44 A HN 1.201 nan 8.150 nan 0.000 0.410 45 G N -0.671 108.181 108.800 0.086 0.000 2.730 45 G HA2 1.026 4.986 3.960 0.000 0.000 0.289 45 G HA3 1.026 4.986 3.960 0.000 0.000 0.289 45 G C -1.016 174.171 174.900 0.480 0.000 1.341 45 G CA -0.152 45.083 45.100 0.224 0.000 0.932 45 G HN 2.072 nan 8.290 nan 0.000 0.481 46 F N -2.437 117.605 119.950 0.153 0.000 2.799 46 F HA 0.783 5.310 4.527 0.000 0.000 0.316 46 F C -1.071 174.785 175.800 0.093 0.000 1.155 46 F CA -1.612 56.477 58.000 0.148 0.000 0.916 46 F CB 1.216 40.353 39.000 0.228 0.000 1.294 46 F HN 1.033 nan 8.300 nan 0.000 0.447 47 A N 1.707 124.459 122.820 -0.113 0.000 2.340 47 A HA 0.951 5.271 4.320 0.000 0.000 0.297 47 A C -0.089 177.493 177.584 -0.004 0.000 1.195 47 A CA 0.030 51.948 52.037 -0.199 0.000 0.769 47 A CB 0.426 19.380 19.000 -0.077 0.000 1.163 47 A HN 2.484 nan 8.150 nan 0.000 0.472 48 G N 0.589 109.375 108.800 -0.024 0.000 2.367 48 G HA2 0.547 4.507 3.960 0.000 0.000 0.272 48 G HA3 0.547 4.507 3.960 0.000 0.000 0.272 48 G C 0.077 175.108 174.900 0.218 0.000 1.271 48 G CA 0.090 45.278 45.100 0.146 0.000 0.893 48 G HN 1.445 nan 8.290 nan 0.000 0.485 49 G N -0.746 108.180 108.800 0.209 0.000 2.491 49 G HA2 0.451 4.411 3.960 0.000 0.000 0.242 49 G HA3 0.451 4.411 3.960 0.000 0.000 0.242 49 G C 1.092 176.160 174.900 0.281 0.000 1.266 49 G CA 0.935 46.148 45.100 0.187 0.000 0.844 49 G HN 0.902 nan 8.290 nan 0.000 0.571 50 T N 1.806 116.507 114.554 0.245 0.000 2.929 50 T HA -0.059 4.291 4.350 0.000 0.000 0.271 50 T C 2.520 177.341 174.700 0.201 0.000 1.085 50 T CA 1.634 63.901 62.100 0.279 0.000 1.125 50 T CB 0.024 69.018 68.868 0.210 0.000 0.874 50 T HN 0.627 nan 8.240 nan 0.000 0.494 51 A N 1.600 124.498 122.820 0.131 0.000 1.887 51 A HA 0.053 4.373 4.320 0.000 0.000 0.210 51 A C 2.021 179.636 177.584 0.051 0.000 1.221 51 A CA 0.828 52.922 52.037 0.095 0.000 0.635 51 A CB -0.484 18.544 19.000 0.047 0.000 0.881 51 A HN 0.269 nan 8.150 nan 0.000 0.456 52 D N 0.907 121.322 120.400 0.026 0.000 2.170 52 D HA -0.193 4.447 4.640 0.000 0.000 0.193 52 D C 2.118 178.286 176.300 -0.220 0.000 1.004 52 D CA 1.779 55.751 54.000 -0.047 0.000 0.860 52 D CB -0.469 40.341 40.800 0.018 0.000 0.931 52 D HN 0.431 nan 8.370 nan 0.000 0.448 53 A N 0.540 123.194 122.820 -0.278 0.000 1.829 53 A HA -0.211 4.109 4.320 0.000 0.000 0.216 53 A C 2.075 179.411 177.584 -0.414 0.000 1.207 53 A CA 1.321 52.922 52.037 -0.726 0.000 0.622 53 A CB -1.408 16.986 19.000 -1.010 0.000 0.846 53 A HN 0.228 nan 8.150 nan 0.000 0.447 54 F N 1.136 120.966 119.950 -0.199 0.000 2.354 54 F HA -0.197 4.330 4.527 0.000 0.000 0.300 54 F C 2.181 177.932 175.800 -0.081 0.000 1.052 54 F CA 1.910 59.870 58.000 -0.066 0.000 1.425 54 F CB -0.118 38.867 39.000 -0.027 0.000 1.095 54 F HN 0.253 nan 8.300 nan 0.000 0.560 55 T N -1.278 113.286 114.554 0.016 0.000 3.038 55 T HA 0.121 4.471 4.350 0.000 0.000 0.244 55 T C 1.960 176.566 174.700 -0.156 0.000 1.016 55 T CA 0.265 62.352 62.100 -0.022 0.000 1.098 55 T CB 0.004 68.852 68.868 -0.034 0.000 0.954 55 T HN 0.118 nan 8.240 nan 0.000 0.469 56 L N 0.020 121.022 121.223 -0.367 0.000 2.395 56 L HA 0.176 4.516 4.340 0.000 0.000 0.218 56 L C 1.565 178.177 176.870 -0.430 0.000 1.130 56 L CA 0.805 55.316 54.840 -0.549 0.000 0.826 56 L CB -0.231 41.268 42.059 -0.933 0.000 0.941 56 L HN 0.210 nan 8.230 nan 0.000 0.451 57 F N -0.268 119.526 119.950 -0.260 0.000 2.698 57 F HA 0.038 4.565 4.527 0.000 0.000 0.295 57 F C 2.360 178.093 175.800 -0.112 0.000 1.124 57 F CA 0.172 58.044 58.000 -0.213 0.000 1.426 57 F CB -0.116 38.674 39.000 -0.350 0.000 1.120 57 F HN 0.035 nan 8.300 nan 0.000 0.583 58 E N -0.061 120.172 120.200 0.055 0.000 2.042 58 E HA -0.139 4.211 4.350 0.000 0.000 0.189 58 E C 2.145 178.786 176.600 0.067 0.000 0.974 58 E CA 0.723 57.154 56.400 0.053 0.000 0.806 58 E CB -0.352 29.393 29.700 0.077 0.000 0.769 58 E HN 0.194 nan 8.360 nan 0.000 0.451 59 L N 1.092 122.341 121.223 0.044 0.000 2.013 59 L HA -0.203 4.137 4.340 0.000 0.000 0.212 59 L C 2.093 179.012 176.870 0.082 0.000 1.073 59 L CA 1.709 56.572 54.840 0.039 0.000 0.753 59 L CB -0.889 41.167 42.059 -0.005 0.000 0.890 59 L HN 0.067 nan 8.230 nan 0.000 0.432 60 F N 1.023 120.943 119.950 -0.051 0.000 2.095 60 F HA -0.226 4.301 4.527 0.000 0.000 0.298 60 F C 2.362 178.157 175.800 -0.008 0.000 1.104 60 F CA 2.174 60.152 58.000 -0.036 0.000 1.232 60 F CB -0.506 38.493 39.000 -0.001 0.000 0.987 60 F HN 0.320 nan 8.300 nan 0.000 0.475 61 E N -0.057 120.168 120.200 0.042 0.000 2.065 61 E HA -0.298 4.052 4.350 0.000 0.000 0.201 61 E C 2.344 178.928 176.600 -0.027 0.000 1.016 61 E CA 1.830 58.225 56.400 -0.008 0.000 0.818 61 E CB -0.390 29.352 29.700 0.070 0.000 0.749 61 E HN 0.459 nan 8.360 nan 0.000 0.453 62 R N 0.681 121.180 120.500 -0.000 0.000 2.105 62 R HA -0.099 4.241 4.340 0.000 0.000 0.239 62 R C 2.323 178.615 176.300 -0.013 0.000 1.135 62 R CA 0.927 57.035 56.100 0.013 0.000 0.967 62 R CB -0.074 30.241 30.300 0.025 0.000 0.861 62 R HN -0.010 nan 8.270 nan 0.000 0.442 63 K N 0.816 121.169 120.400 -0.079 0.000 2.152 63 K HA -0.127 4.193 4.320 0.000 0.000 0.206 63 K C 2.032 178.548 176.600 -0.139 0.000 1.048 63 K CA 1.123 57.348 56.287 -0.103 0.000 0.933 63 K CB -0.226 32.158 32.500 -0.193 0.000 0.721 63 K HN 0.284 nan 8.250 nan 0.000 0.447 64 L N 0.780 121.827 121.223 -0.293 0.000 2.156 64 L HA -0.124 4.216 4.340 0.000 0.000 0.208 64 L C 2.008 178.843 176.870 -0.058 0.000 1.095 64 L CA 1.013 55.631 54.840 -0.370 0.000 0.770 64 L CB -0.310 41.275 42.059 -0.790 0.000 0.914 64 L HN 0.220 nan 8.230 nan 0.000 0.439 65 E N -0.095 120.151 120.200 0.076 0.000 2.347 65 E HA -0.148 4.202 4.350 0.000 0.000 0.196 65 E C 1.757 178.403 176.600 0.076 0.000 1.008 65 E CA 0.871 57.351 56.400 0.133 0.000 0.852 65 E CB -0.011 29.748 29.700 0.098 0.000 0.783 65 E HN 0.567 nan 8.360 nan 0.000 0.505 66 M N -0.146 119.511 119.600 0.096 0.000 2.383 66 M HA 0.090 4.570 4.480 0.000 0.000 0.247 66 M C -0.182 176.090 176.300 -0.048 0.000 1.117 66 M CA 0.382 55.724 55.300 0.070 0.000 0.995 66 M CB 0.407 33.096 32.600 0.149 0.000 1.480 66 M HN 0.023 nan 8.290 nan 0.000 0.485 67 H N -0.561 118.472 119.070 -0.062 0.000 3.186 67 H HA 0.210 4.766 4.556 0.000 0.000 0.219 67 H C -0.693 174.608 175.328 -0.044 0.000 1.393 67 H CA -0.630 55.377 56.048 -0.067 0.000 1.183 67 H CB 0.043 29.750 29.762 -0.092 0.000 2.346 67 H HN 0.123 nan 8.280 nan 0.000 0.535 68 Q N 1.075 120.909 119.800 0.056 0.000 2.357 68 Q HA -0.283 4.057 4.340 0.000 0.000 0.366 68 Q C 1.321 177.359 176.000 0.064 0.000 1.256 68 Q CA 1.102 56.951 55.803 0.078 0.000 1.183 68 Q CB -0.901 27.870 28.738 0.056 0.000 1.346 68 Q HN 1.058 nan 8.270 nan 0.000 0.307 69 G N 0.775 109.546 108.800 -0.047 0.000 2.343 69 G HA2 -0.417 3.543 3.960 0.000 0.000 0.264 69 G HA3 -0.417 3.543 3.960 0.000 0.000 0.264 69 G C 0.110 174.890 174.900 -0.201 0.000 0.989 69 G CA 0.675 45.624 45.100 -0.251 0.000 0.627 69 G HN 0.808 nan 8.290 nan 0.000 0.549 70 H N 2.535 121.522 119.070 -0.138 0.000 3.342 70 H HA 0.169 4.725 4.556 0.000 0.000 0.237 70 H C 1.709 176.951 175.328 -0.144 0.000 1.044 70 H CA 0.444 56.435 56.048 -0.096 0.000 1.436 70 H CB -0.109 29.638 29.762 -0.024 0.000 1.569 70 H HN 0.228 nan 8.280 nan 0.000 0.507 71 L N 5.834 126.917 121.223 -0.234 0.000 1.952 71 L HA -0.306 4.034 4.340 0.000 0.000 0.236 71 L C 2.301 179.186 176.870 0.025 0.000 1.092 71 L CA 2.118 56.880 54.840 -0.129 0.000 0.817 71 L CB -1.096 40.893 42.059 -0.116 0.000 0.907 71 L HN 0.548 nan 8.230 nan 0.000 0.438 72 V N 0.223 120.137 119.914 -0.000 0.000 2.279 72 V HA -0.456 3.664 4.120 0.000 0.000 0.258 72 V C 2.681 178.879 176.094 0.175 0.000 1.078 72 V CA 2.839 65.214 62.300 0.125 0.000 1.096 72 V CB -1.318 30.608 31.823 0.172 0.000 0.740 72 V HN 0.517 nan 8.190 nan 0.000 0.465 73 K N 0.330 120.901 120.400 0.285 0.000 2.020 73 K HA -0.177 4.143 4.320 0.000 0.000 0.212 73 K C 2.358 178.821 176.600 -0.229 0.000 1.050 73 K CA 2.135 58.410 56.287 -0.019 0.000 0.929 73 K CB -1.011 31.399 32.500 -0.150 0.000 0.714 73 K HN 0.581 nan 8.250 nan 0.000 0.443 74 A N 0.851 123.502 122.820 -0.281 0.000 1.908 74 A HA -0.167 4.153 4.320 0.000 0.000 0.218 74 A C 2.374 179.920 177.584 -0.064 0.000 1.181 74 A CA 2.495 54.292 52.037 -0.400 0.000 0.627 74 A CB -0.704 17.989 19.000 -0.511 0.000 0.818 74 A HN 0.401 nan 8.150 nan 0.000 0.445 75 A N -0.494 122.432 122.820 0.177 0.000 1.902 75 A HA -0.005 4.315 4.320 0.000 0.000 0.217 75 A C 2.228 179.899 177.584 0.146 0.000 1.181 75 A CA 1.872 54.117 52.037 0.346 0.000 0.623 75 A CB -1.007 18.151 19.000 0.263 0.000 0.818 75 A HN 0.499 nan 8.150 nan 0.000 0.443 76 V N 0.066 120.019 119.914 0.066 0.000 2.343 76 V HA -0.221 3.899 4.120 0.000 0.000 0.247 76 V C 2.510 178.619 176.094 0.026 0.000 1.051 76 V CA 2.088 64.411 62.300 0.040 0.000 1.036 76 V CB -0.802 31.030 31.823 0.015 0.000 0.654 76 V HN 0.490 nan 8.190 nan 0.000 0.451 77 E N -0.151 120.026 120.200 -0.038 0.000 2.150 77 E HA -0.152 4.198 4.350 0.000 0.000 0.193 77 E C 2.025 178.649 176.600 0.040 0.000 0.985 77 E CA 0.929 57.312 56.400 -0.029 0.000 0.814 77 E CB -0.217 29.401 29.700 -0.138 0.000 0.752 77 E HN 0.493 nan 8.360 nan 0.000 0.466 78 L N 0.933 122.205 121.223 0.082 0.000 1.973 78 L HA -0.059 4.281 4.340 0.000 0.000 0.208 78 L C 2.231 179.201 176.870 0.167 0.000 1.073 78 L CA 2.341 57.260 54.840 0.131 0.000 0.746 78 L CB -1.023 41.174 42.059 0.230 0.000 0.891 78 L HN 0.029 nan 8.230 nan 0.000 0.433 79 A N -0.849 122.086 122.820 0.191 0.000 2.084 79 A HA -0.289 4.031 4.320 0.000 0.000 0.221 79 A C 2.353 180.053 177.584 0.195 0.000 1.161 79 A CA 2.076 54.272 52.037 0.265 0.000 0.653 79 A CB -0.683 18.428 19.000 0.184 0.000 0.802 79 A HN 0.568 nan 8.150 nan 0.000 0.457 80 K N -0.260 120.220 120.400 0.132 0.000 1.965 80 K HA -0.162 4.158 4.320 0.000 0.000 0.214 80 K C 1.585 178.251 176.600 0.109 0.000 1.042 80 K CA 1.585 57.926 56.287 0.092 0.000 0.950 80 K CB -0.274 32.264 32.500 0.063 0.000 0.733 80 K HN 0.406 nan 8.250 nan 0.000 0.441 81 D N -0.013 120.456 120.400 0.116 0.000 2.116 81 D HA -0.231 4.409 4.640 0.000 0.000 0.193 81 D C 1.592 178.003 176.300 0.186 0.000 0.998 81 D CA 0.964 55.035 54.000 0.118 0.000 0.836 81 D CB -0.423 40.437 40.800 0.100 0.000 0.951 81 D HN 0.421 nan 8.370 nan 0.000 0.449 82 W N 2.378 123.675 121.300 -0.005 0.000 2.401 82 W HA -0.198 4.462 4.660 -0.000 0.000 0.264 82 W C 1.881 178.391 176.519 -0.016 0.000 1.209 82 W CA 1.291 58.626 57.345 -0.016 0.000 1.170 82 W CB -0.144 29.300 29.460 -0.028 0.000 1.134 82 W HN 0.121 nan 8.180 nan 0.000 0.587 83 R N -2.851 117.690 120.500 0.068 0.000 2.531 83 R HA 0.275 4.615 4.340 0.000 0.000 0.316 83 R C 1.188 177.480 176.300 -0.013 0.000 0.955 83 R CA 0.877 56.939 56.100 -0.065 0.000 1.120 83 R CB -0.293 29.947 30.300 -0.100 0.000 1.361 83 R HN -0.106 nan 8.270 nan 0.000 0.534 84 T N -0.284 114.290 114.554 0.034 0.000 3.114 84 T HA 0.021 4.371 4.350 0.000 0.000 0.240 84 T C 0.111 174.833 174.700 0.036 0.000 0.983 84 T CA 0.233 62.350 62.100 0.029 0.000 1.151 84 T CB -0.023 68.867 68.868 0.036 0.000 0.974 84 T HN 0.204 nan 8.240 nan 0.000 0.442 85 D N 2.059 122.494 120.400 0.058 0.000 2.368 85 D HA 0.037 4.677 4.640 0.000 0.000 0.268 85 D C 1.026 177.356 176.300 0.050 0.000 1.298 85 D CA 0.015 54.048 54.000 0.055 0.000 0.938 85 D CB 0.595 41.435 40.800 0.067 0.000 1.101 85 D HN 0.150 nan 8.370 nan 0.000 0.509 86 R N 2.948 123.468 120.500 0.033 0.000 2.261 86 R HA -0.290 4.050 4.340 0.000 0.000 0.252 86 R C 2.259 178.580 176.300 0.034 0.000 1.116 86 R CA 2.536 58.652 56.100 0.026 0.000 0.942 86 R CB -0.284 30.028 30.300 0.020 0.000 0.932 86 R HN 0.561 nan 8.270 nan 0.000 0.441 87 M N -0.516 119.108 119.600 0.040 0.000 2.066 87 M HA -0.162 4.318 4.480 0.000 0.000 0.259 87 M C 2.212 178.555 176.300 0.072 0.000 1.074 87 M CA 1.348 56.675 55.300 0.046 0.000 1.114 87 M CB -0.374 32.249 32.600 0.040 0.000 1.306 87 M HN 0.081 nan 8.290 nan 0.000 0.411 88 L N 0.555 121.834 121.223 0.093 0.000 2.211 88 L HA -0.257 4.083 4.340 0.000 0.000 0.216 88 L C 2.367 179.378 176.870 0.236 0.000 1.092 88 L CA 1.855 56.791 54.840 0.161 0.000 0.767 88 L CB -0.647 41.516 42.059 0.173 0.000 0.894 88 L HN 0.215 nan 8.230 nan 0.000 0.437 89 R N -0.909 119.668 120.500 0.128 0.000 2.127 89 R HA -0.204 4.136 4.340 0.000 0.000 0.238 89 R C 2.019 178.340 176.300 0.034 0.000 1.134 89 R CA 1.487 57.616 56.100 0.049 0.000 0.975 89 R CB -0.245 30.057 30.300 0.004 0.000 0.865 89 R HN 0.280 nan 8.270 nan 0.000 0.447 90 K N 0.490 120.927 120.400 0.062 0.000 2.288 90 K HA 0.001 4.321 4.320 0.000 0.000 0.201 90 K C 0.391 177.047 176.600 0.094 0.000 1.048 90 K CA 0.424 56.742 56.287 0.051 0.000 0.956 90 K CB -0.072 32.454 32.500 0.043 0.000 0.746 90 K HN 0.057 nan 8.250 nan 0.000 0.461 91 L N 2.253 123.586 121.223 0.183 0.000 2.559 91 L HA -0.031 4.309 4.340 0.000 0.000 0.274 91 L C 0.097 177.168 176.870 0.334 0.000 1.205 91 L CA 0.547 55.549 54.840 0.270 0.000 0.907 91 L CB 0.167 42.442 42.059 0.361 0.000 1.153 91 L HN 0.182 nan 8.230 nan 0.000 0.490 92 E N 2.812 123.153 120.200 0.234 0.000 2.187 92 E HA 0.811 5.161 4.350 0.000 0.000 0.268 92 E C -0.734 176.024 176.600 0.263 0.000 0.896 92 E CA -0.572 55.946 56.400 0.197 0.000 0.766 92 E CB 2.213 31.962 29.700 0.080 0.000 1.142 92 E HN 0.707 nan 8.360 nan 0.000 0.408 93 A N 2.768 125.794 122.820 0.345 0.000 2.415 93 A HA 0.450 4.770 4.320 0.000 0.000 0.294 93 A C -2.052 175.746 177.584 0.357 0.000 1.019 93 A CA -0.768 51.452 52.037 0.304 0.000 0.603 93 A CB 0.800 19.944 19.000 0.241 0.000 1.382 93 A HN 0.462 nan 8.150 nan 0.000 0.483 94 L N 1.052 122.421 121.223 0.243 0.000 2.485 94 L HA 0.389 4.729 4.340 0.000 0.000 0.260 94 L C -1.466 175.506 176.870 0.170 0.000 0.998 94 L CA -0.536 54.426 54.840 0.203 0.000 0.883 94 L CB 1.268 43.394 42.059 0.111 0.000 1.196 94 L HN 0.602 nan 8.230 nan 0.000 0.443 95 L N 3.140 124.431 121.223 0.113 0.000 2.319 95 L HA 0.505 4.845 4.340 0.000 0.000 0.280 95 L C 0.614 177.528 176.870 0.073 0.000 1.099 95 L CA 0.359 55.241 54.840 0.070 0.000 0.828 95 L CB 1.154 43.120 42.059 -0.155 0.000 1.150 95 L HN 0.548 nan 8.230 nan 0.000 0.442 96 A N 3.867 126.758 122.820 0.119 0.000 2.288 96 A HA 0.771 5.091 4.320 0.000 0.000 0.320 96 A C -0.826 176.773 177.584 0.025 0.000 1.217 96 A CA -0.571 51.502 52.037 0.058 0.000 0.840 96 A CB 1.432 20.472 19.000 0.066 0.000 1.179 96 A HN 0.490 nan 8.150 nan 0.000 0.504 97 V N 1.831 121.732 119.914 -0.023 0.000 2.760 97 V HA 0.835 4.955 4.120 0.000 0.000 0.309 97 V C -0.545 175.547 176.094 -0.004 0.000 1.077 97 V CA 0.257 62.531 62.300 -0.044 0.000 0.910 97 V CB 1.838 33.559 31.823 -0.170 0.000 1.008 97 V HN 1.723 nan 8.190 nan 0.000 0.424 98 A N 4.577 127.403 122.820 0.010 0.000 2.455 98 A HA 0.853 5.173 4.320 0.000 0.000 0.300 98 A C -1.162 176.425 177.584 0.004 0.000 1.040 98 A CA -0.207 51.835 52.037 0.008 0.000 0.697 98 A CB 1.820 20.826 19.000 0.010 0.000 1.265 98 A HN 1.097 nan 8.150 nan 0.000 0.407 99 D N -0.050 120.331 120.400 -0.031 0.000 2.585 99 D HA 0.417 5.057 4.640 0.000 0.000 0.254 99 D C 0.866 177.066 176.300 -0.167 0.000 1.067 99 D CA -0.023 53.938 54.000 -0.065 0.000 1.090 99 D CB 0.677 41.433 40.800 -0.073 0.000 1.408 99 D HN 0.529 nan 8.370 nan 0.000 0.554 100 E N -0.707 119.336 120.200 -0.262 0.000 2.267 100 E HA -0.206 4.144 4.350 0.000 0.000 0.197 100 E C 0.887 177.127 176.600 -0.599 0.000 0.998 100 E CA 1.204 57.212 56.400 -0.654 0.000 0.830 100 E CB -0.431 28.905 29.700 -0.606 0.000 0.751 100 E HN 0.442 nan 8.360 nan 0.000 0.491 101 T N 0.643 115.005 114.554 -0.320 0.000 2.612 101 T HA 0.203 4.553 4.350 0.000 0.000 0.251 101 T C 0.877 175.471 174.700 -0.177 0.000 1.090 101 T CA 1.238 63.197 62.100 -0.235 0.000 1.198 101 T CB -0.057 68.683 68.868 -0.213 0.000 0.878 101 T HN 0.426 nan 8.240 nan 0.000 0.401 102 A N 0.464 123.205 122.820 -0.133 0.000 2.548 102 A HA 0.771 5.091 4.320 0.000 0.000 0.282 102 A C -1.149 176.408 177.584 -0.047 0.000 1.288 102 A CA -0.460 51.533 52.037 -0.074 0.000 0.748 102 A CB 1.179 20.144 19.000 -0.058 0.000 1.339 102 A HN 0.578 nan 8.150 nan 0.000 0.475 103 S N -0.711 114.977 115.700 -0.019 0.000 2.543 103 S HA 0.739 5.209 4.470 0.000 0.000 0.271 103 S C -0.925 173.677 174.600 0.003 0.000 1.148 103 S CA -0.330 57.867 58.200 -0.004 0.000 0.914 103 S CB 0.647 63.851 63.200 0.005 0.000 1.096 103 S HN 1.898 nan 8.310 nan 0.000 0.471 104 L N -0.648 120.577 121.223 0.004 0.000 2.720 104 L HA 0.761 5.101 4.340 0.000 0.000 0.261 104 L C -1.429 175.444 176.870 0.004 0.000 1.046 104 L CA -1.496 53.348 54.840 0.008 0.000 0.886 104 L CB 1.076 43.144 42.059 0.015 0.000 1.493 104 L HN 0.654 nan 8.230 nan 0.000 0.407 105 I N 1.157 121.736 120.570 0.015 0.000 2.664 105 I HA 0.566 4.736 4.170 0.000 0.000 0.308 105 I C -0.553 175.591 176.117 0.044 0.000 0.984 105 I CA -0.679 60.638 61.300 0.027 0.000 1.213 105 I CB 1.890 39.908 38.000 0.030 0.000 1.379 105 I HN 0.419 nan 8.210 nan 0.000 0.501 106 I N 2.361 122.982 120.570 0.085 0.000 2.607 106 I HA 0.307 4.477 4.170 0.000 0.000 0.290 106 I C -0.481 175.819 176.117 0.306 0.000 1.129 106 I CA -0.480 60.922 61.300 0.170 0.000 1.042 106 I CB 2.351 40.442 38.000 0.151 0.000 1.242 106 I HN 0.574 nan 8.210 nan 0.000 0.421 107 T N 0.729 115.389 114.554 0.177 0.000 2.887 107 T HA 0.415 4.765 4.350 0.000 0.000 0.288 107 T C 1.175 175.485 174.700 -0.651 0.000 1.021 107 T CA -0.253 61.808 62.100 -0.064 0.000 1.000 107 T CB 1.889 70.697 68.868 -0.101 0.000 1.034 107 T HN 0.764 nan 8.240 nan 0.000 0.467 108 G N 1.550 109.518 108.800 -1.387 0.000 2.549 108 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 108 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 108 G C 1.130 175.499 174.900 -0.886 0.000 1.100 108 G CA 0.772 44.727 45.100 -1.909 0.000 0.739 108 G HN 0.905 nan 8.290 nan 0.000 0.577 109 N N 0.261 118.665 118.700 -0.494 0.000 2.550 109 N HA 0.112 4.852 4.740 0.000 0.000 0.186 109 N C 1.742 177.140 175.510 -0.188 0.000 1.110 109 N CA 0.329 53.217 53.050 -0.271 0.000 0.912 109 N CB 0.001 38.384 38.487 -0.174 0.000 0.968 109 N HN 0.437 nan 8.380 nan 0.000 0.448 110 G N 1.030 109.718 108.800 -0.187 0.000 2.175 110 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 110 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 110 G C -0.417 174.488 174.900 0.008 0.000 0.982 110 G CA -0.210 44.867 45.100 -0.038 0.000 0.641 110 G HN 0.265 nan 8.290 nan 0.000 0.527 111 D N 0.177 120.566 120.400 -0.018 0.000 2.414 111 D HA 0.468 5.108 4.640 0.000 0.000 0.242 111 D C 0.535 176.859 176.300 0.040 0.000 1.129 111 D CA 0.346 54.349 54.000 0.005 0.000 0.885 111 D CB 1.628 42.419 40.800 -0.015 0.000 1.198 111 D HN 0.400 nan 8.370 nan 0.000 0.437 112 V N 1.788 121.724 119.914 0.037 0.000 2.376 112 V HA 0.425 4.545 4.120 0.000 0.000 0.287 112 V C -0.115 175.997 176.094 0.031 0.000 1.015 112 V CA -0.867 61.460 62.300 0.046 0.000 0.834 112 V CB 1.631 33.485 31.823 0.052 0.000 1.001 112 V HN 0.204 nan 8.190 nan 0.000 0.428 113 V N 4.359 124.290 119.914 0.027 0.000 2.487 113 V HA 0.478 4.598 4.120 0.000 0.000 0.298 113 V C -0.302 175.801 176.094 0.015 0.000 1.028 113 V CA -0.490 61.820 62.300 0.018 0.000 0.860 113 V CB 1.878 33.709 31.823 0.012 0.000 0.991 113 V HN 0.968 nan 8.190 nan 0.000 0.427 114 Q N 6.401 126.209 119.800 0.013 0.000 2.431 114 Q HA 0.430 4.770 4.340 0.000 0.000 0.249 114 Q C -2.377 173.628 176.000 0.008 0.000 1.025 114 Q CA -1.612 54.197 55.803 0.010 0.000 0.835 114 Q CB 1.635 30.379 28.738 0.010 0.000 1.207 114 Q HN 0.591 nan 8.270 nan 0.000 0.490 115 P HA 0.048 nan 4.420 nan 0.000 0.275 115 P C 0.129 177.433 177.300 0.005 0.000 1.228 115 P CA -0.039 63.063 63.100 0.004 0.000 0.786 115 P CB 1.339 33.040 31.700 0.002 0.000 0.927 116 E N 1.762 121.964 120.200 0.005 0.000 2.434 116 E HA -0.266 4.084 4.350 0.000 0.000 0.245 116 E C 0.521 177.126 176.600 0.009 0.000 1.097 116 E CA 2.124 58.528 56.400 0.006 0.000 1.123 116 E CB -0.317 29.386 29.700 0.005 0.000 0.977 116 E HN 0.544 nan 8.360 nan 0.000 0.480 117 N N 0.108 118.814 118.700 0.010 0.000 2.571 117 N HA 0.051 4.791 4.740 0.000 0.000 0.298 117 N C -1.111 174.409 175.510 0.017 0.000 1.671 117 N CA 0.199 53.257 53.050 0.014 0.000 0.900 117 N CB 1.190 39.686 38.487 0.014 0.000 1.365 117 N HN 0.046 nan 8.380 nan 0.000 0.493 118 D N 0.564 120.972 120.400 0.014 0.000 2.983 118 D HA -0.186 4.454 4.640 0.000 0.000 0.225 118 D C -0.228 176.081 176.300 0.015 0.000 1.174 118 D CA 0.684 54.693 54.000 0.016 0.000 0.831 118 D CB -0.922 39.893 40.800 0.025 0.000 1.104 118 D HN 0.318 nan 8.370 nan 0.000 0.421 119 L N 0.842 122.072 121.223 0.011 0.000 2.276 119 L HA 0.504 4.844 4.340 0.000 0.000 0.286 119 L C -0.243 176.628 176.870 0.002 0.000 1.061 119 L CA -0.281 54.563 54.840 0.006 0.000 0.807 119 L CB 0.804 42.866 42.059 0.004 0.000 1.177 119 L HN 0.042 nan 8.230 nan 0.000 0.429 120 I N 4.996 125.565 120.570 -0.001 0.000 2.545 120 I HA 0.713 4.883 4.170 0.000 0.000 0.292 120 I C -0.427 175.683 176.117 -0.011 0.000 1.040 120 I CA -0.780 60.518 61.300 -0.003 0.000 1.068 120 I CB 2.021 40.023 38.000 0.004 0.000 1.251 120 I HN 0.731 nan 8.210 nan 0.000 0.424 121 A N 7.785 130.594 122.820 -0.019 0.000 2.872 121 A HA 0.625 4.945 4.320 0.000 0.000 0.305 121 A C -0.638 176.922 177.584 -0.040 0.000 1.171 121 A CA -0.407 51.611 52.037 -0.032 0.000 0.782 121 A CB 0.359 19.333 19.000 -0.043 0.000 1.329 121 A HN 0.716 nan 8.150 nan 0.000 0.432 122 I N -0.611 119.942 120.570 -0.028 0.000 2.822 122 I HA 0.981 5.151 4.170 0.000 0.000 0.312 122 I C 0.458 176.552 176.117 -0.037 0.000 1.011 122 I CA -0.326 60.958 61.300 -0.028 0.000 1.105 122 I CB 2.019 40.017 38.000 -0.002 0.000 1.291 122 I HN 1.374 nan 8.210 nan 0.000 0.474 123 G N 2.615 111.390 108.800 -0.042 0.000 2.629 123 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 123 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 123 G C 0.289 175.157 174.900 -0.053 0.000 1.232 123 G CA -0.144 44.931 45.100 -0.042 0.000 0.803 123 G HN 1.329 nan 8.290 nan 0.000 0.638 124 S N -0.661 115.023 115.700 -0.026 0.000 2.402 124 S HA -0.016 4.454 4.470 0.000 0.000 0.233 124 S C 2.315 176.907 174.600 -0.014 0.000 1.030 124 S CA 2.198 60.403 58.200 0.008 0.000 1.003 124 S CB -0.231 63.025 63.200 0.093 0.000 0.813 124 S HN 2.201 nan 8.310 nan 0.000 0.477 125 G N 0.409 109.214 108.800 0.007 0.000 3.042 125 G HA2 0.424 4.384 3.960 0.000 0.000 0.212 125 G HA3 0.424 4.384 3.960 0.000 0.000 0.212 125 G C 1.159 175.940 174.900 -0.198 0.000 1.166 125 G CA 0.231 45.331 45.100 0.000 0.000 0.767 125 G HN 0.611 nan 8.290 nan 0.000 0.546 126 G N 2.260 110.950 108.800 -0.183 0.000 2.719 126 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 126 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 126 G C 0.034 174.800 174.900 -0.224 0.000 1.234 126 G CA 1.432 46.434 45.100 -0.163 0.000 0.788 126 G HN 0.393 nan 8.290 nan 0.000 0.619 127 P HA -0.101 nan 4.420 nan 0.000 0.218 127 P C 1.159 178.315 177.300 -0.241 0.000 1.148 127 P CA 1.100 64.021 63.100 -0.298 0.000 0.822 127 P CB -0.130 31.378 31.700 -0.320 0.000 0.784 128 Y N -0.354 119.954 120.300 0.013 0.000 2.293 128 Y HA 0.019 4.569 4.550 0.000 0.000 0.291 128 Y C 2.531 178.435 175.900 0.008 0.000 1.137 128 Y CA 0.338 58.445 58.100 0.012 0.000 1.202 128 Y CB -1.829 36.640 38.460 0.016 0.000 0.990 128 Y HN -0.071 nan 8.280 nan 0.000 0.537 129 A N 0.008 122.858 122.820 0.050 0.000 1.872 129 A HA -0.224 4.096 4.320 0.000 0.000 0.214 129 A C 2.262 179.853 177.584 0.011 0.000 1.187 129 A CA 1.488 53.544 52.037 0.031 0.000 0.614 129 A CB -0.864 18.135 19.000 -0.001 0.000 0.826 129 A HN 0.472 nan 8.150 nan 0.000 0.442 130 Q N -0.288 119.502 119.800 -0.016 0.000 2.077 130 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 130 Q C 2.168 178.173 176.000 0.008 0.000 0.989 130 Q CA 2.127 57.922 55.803 -0.012 0.000 0.853 130 Q CB -0.395 28.325 28.738 -0.030 0.000 0.907 130 Q HN 0.602 nan 8.270 nan 0.000 0.418 131 A N 0.671 123.506 122.820 0.025 0.000 1.865 131 A HA -0.168 4.152 4.320 0.000 0.000 0.217 131 A C 2.301 179.908 177.584 0.039 0.000 1.191 131 A CA 2.035 54.096 52.037 0.041 0.000 0.623 131 A CB -1.192 17.853 19.000 0.075 0.000 0.826 131 A HN 0.598 nan 8.150 nan 0.000 0.444 132 A N -0.483 122.365 122.820 0.048 0.000 1.930 132 A HA 0.222 4.542 4.320 0.000 0.000 0.217 132 A C 2.487 180.084 177.584 0.022 0.000 1.175 132 A CA 1.988 54.047 52.037 0.038 0.000 0.627 132 A CB -0.949 18.079 19.000 0.046 0.000 0.815 132 A HN 1.037 nan 8.150 nan 0.000 0.443 133 A N 0.039 122.868 122.820 0.016 0.000 1.858 133 A HA -0.147 4.173 4.320 0.000 0.000 0.216 133 A C 2.188 179.777 177.584 0.008 0.000 1.190 133 A CA 2.022 54.063 52.037 0.006 0.000 0.617 133 A CB -0.491 18.509 19.000 -0.000 0.000 0.827 133 A HN 0.492 nan 8.150 nan 0.000 0.443 134 R N 0.018 120.524 120.500 0.010 0.000 2.091 134 R HA -0.105 4.235 4.340 0.000 0.000 0.238 134 R C 2.171 178.478 176.300 0.012 0.000 1.136 134 R CA 1.938 58.045 56.100 0.010 0.000 0.959 134 R CB -0.693 29.613 30.300 0.011 0.000 0.856 134 R HN 0.428 nan 8.270 nan 0.000 0.437 135 A N 0.582 123.410 122.820 0.015 0.000 1.841 135 A HA -0.168 4.152 4.320 0.000 0.000 0.216 135 A C 1.958 179.549 177.584 0.011 0.000 1.199 135 A CA 1.603 53.649 52.037 0.014 0.000 0.621 135 A CB -0.910 18.101 19.000 0.018 0.000 0.835 135 A HN 0.286 nan 8.150 nan 0.000 0.445 136 L N -1.063 120.167 121.223 0.011 0.000 1.990 136 L HA -0.198 4.142 4.340 0.000 0.000 0.213 136 L C 2.458 179.332 176.870 0.007 0.000 1.072 136 L CA 1.831 56.676 54.840 0.008 0.000 0.755 136 L CB -1.397 40.665 42.059 0.005 0.000 0.889 136 L HN 0.414 nan 8.230 nan 0.000 0.432 137 L N -0.593 120.635 121.223 0.007 0.000 2.189 137 L HA -0.217 4.123 4.340 0.000 0.000 0.214 137 L C 2.227 179.102 176.870 0.008 0.000 1.097 137 L CA 1.701 56.546 54.840 0.008 0.000 0.764 137 L CB -0.478 41.586 42.059 0.009 0.000 0.900 137 L HN 0.408 nan 8.230 nan 0.000 0.436 138 E N -1.883 118.322 120.200 0.008 0.000 2.476 138 E HA 0.108 4.458 4.350 0.000 0.000 0.199 138 E C 0.535 177.139 176.600 0.007 0.000 1.021 138 E CA 0.063 56.468 56.400 0.008 0.000 0.907 138 E CB 0.265 29.970 29.700 0.008 0.000 0.974 138 E HN 0.472 nan 8.360 nan 0.000 0.489 139 N N 0.674 119.379 118.700 0.007 0.000 2.184 139 N HA 0.041 4.781 4.740 0.000 0.000 0.234 139 N C -0.558 174.955 175.510 0.005 0.000 1.282 139 N CA 0.356 53.410 53.050 0.006 0.000 0.877 139 N CB 1.680 40.171 38.487 0.007 0.000 1.184 139 N HN 0.068 nan 8.380 nan 0.000 0.510 140 T N -2.820 111.737 114.554 0.005 0.000 2.840 140 T HA 0.306 4.656 4.350 0.000 0.000 0.317 140 T C 0.002 174.704 174.700 0.004 0.000 1.401 140 T CA -0.543 61.560 62.100 0.004 0.000 1.028 140 T CB 2.220 71.091 68.868 0.004 0.000 1.317 140 T HN -0.309 nan 8.240 nan 0.000 0.495 141 E N 0.887 121.089 120.200 0.003 0.000 2.476 141 E HA 0.238 4.588 4.350 0.000 0.000 0.191 141 E C 0.802 177.403 176.600 0.003 0.000 1.064 141 E CA -0.136 56.266 56.400 0.003 0.000 0.866 141 E CB -0.248 29.454 29.700 0.002 0.000 0.952 141 E HN 0.590 nan 8.360 nan 0.000 0.492 142 L N 1.679 122.902 121.223 0.001 0.000 2.517 142 L HA -0.080 4.260 4.340 0.000 0.000 0.294 142 L C 1.063 177.931 176.870 -0.003 0.000 1.264 142 L CA 0.291 55.130 54.840 -0.003 0.000 0.839 142 L CB -0.196 41.860 42.059 -0.005 0.000 1.098 142 L HN 0.021 nan 8.230 nan 0.000 0.525 143 S N 0.692 116.385 115.700 -0.011 0.000 2.632 143 S HA 0.412 4.882 4.470 0.000 0.000 0.271 143 S C 0.997 175.583 174.600 -0.023 0.000 1.260 143 S CA -0.354 57.839 58.200 -0.013 0.000 1.010 143 S CB 1.687 64.864 63.200 -0.039 0.000 0.965 143 S HN 0.700 nan 8.310 nan 0.000 0.534 144 A N 1.847 124.660 122.820 -0.010 0.000 1.927 144 A HA -0.222 4.098 4.320 0.000 0.000 0.220 144 A C 2.266 179.824 177.584 -0.043 0.000 1.185 144 A CA 2.045 54.076 52.037 -0.009 0.000 0.639 144 A CB -0.952 18.066 19.000 0.029 0.000 0.820 144 A HN 0.973 nan 8.150 nan 0.000 0.451 145 R N -0.325 120.124 120.500 -0.084 0.000 2.066 145 R HA -0.150 4.190 4.340 0.000 0.000 0.232 145 R C 2.045 178.299 176.300 -0.077 0.000 1.131 145 R CA 1.755 57.797 56.100 -0.095 0.000 0.955 145 R CB -0.387 29.833 30.300 -0.133 0.000 0.851 145 R HN 0.641 nan 8.270 nan 0.000 0.432 146 E N 0.295 120.457 120.200 -0.064 0.000 2.118 146 E HA -0.204 4.146 4.350 0.000 0.000 0.195 146 E C 1.958 178.534 176.600 -0.041 0.000 0.992 146 E CA 1.254 57.627 56.400 -0.046 0.000 0.804 146 E CB 0.000 29.681 29.700 -0.033 0.000 0.741 146 E HN 0.321 nan 8.360 nan 0.000 0.458 147 I N 1.051 121.599 120.570 -0.036 0.000 2.045 147 I HA -0.276 3.894 4.170 0.000 0.000 0.233 147 I C 2.562 178.653 176.117 -0.044 0.000 1.048 147 I CA 1.461 62.744 61.300 -0.028 0.000 1.313 147 I CB -1.605 36.384 38.000 -0.018 0.000 1.043 147 I HN 0.068 nan 8.210 nan 0.000 0.393 148 A N 0.359 123.145 122.820 -0.056 0.000 1.940 148 A HA -0.261 4.059 4.320 0.000 0.000 0.221 148 A C 2.201 179.704 177.584 -0.134 0.000 1.190 148 A CA 1.926 53.914 52.037 -0.081 0.000 0.647 148 A CB -0.632 18.318 19.000 -0.082 0.000 0.821 148 A HN 0.511 nan 8.150 nan 0.000 0.457 149 E N -0.076 120.039 120.200 -0.143 0.000 2.005 149 E HA -0.205 4.145 4.350 0.000 0.000 0.198 149 E C 2.075 178.603 176.600 -0.119 0.000 1.010 149 E CA 1.692 57.974 56.400 -0.197 0.000 0.825 149 E CB -0.413 29.220 29.700 -0.112 0.000 0.769 149 E HN 0.709 nan 8.360 nan 0.000 0.456 150 K N 0.696 121.069 120.400 -0.045 0.000 2.074 150 K HA -0.147 4.173 4.320 0.000 0.000 0.209 150 K C 2.198 178.801 176.600 0.005 0.000 1.048 150 K CA 1.370 57.658 56.287 0.002 0.000 0.926 150 K CB -0.258 32.245 32.500 0.005 0.000 0.713 150 K HN 0.095 nan 8.250 nan 0.000 0.444 151 A N 1.656 124.467 122.820 -0.015 0.000 1.883 151 A HA -0.187 4.133 4.320 0.000 0.000 0.217 151 A C 2.157 179.742 177.584 0.000 0.000 1.186 151 A CA 1.329 53.365 52.037 -0.002 0.000 0.624 151 A CB -0.754 18.237 19.000 -0.014 0.000 0.822 151 A HN 0.248 nan 8.150 nan 0.000 0.444 152 L N -0.690 120.502 121.223 -0.052 0.000 2.042 152 L HA -0.231 4.109 4.340 0.000 0.000 0.210 152 L C 2.072 178.960 176.870 0.031 0.000 1.076 152 L CA 2.016 56.823 54.840 -0.055 0.000 0.749 152 L CB -0.536 41.377 42.059 -0.242 0.000 0.893 152 L HN 0.375 nan 8.230 nan 0.000 0.432 153 D N -0.246 120.204 120.400 0.084 0.000 2.117 153 D HA -0.180 4.460 4.640 0.000 0.000 0.197 153 D C 2.213 178.600 176.300 0.145 0.000 0.987 153 D CA 0.951 55.061 54.000 0.183 0.000 0.829 153 D CB -0.014 40.931 40.800 0.242 0.000 0.961 153 D HN 0.183 nan 8.370 nan 0.000 0.460 154 I N 1.241 121.872 120.570 0.102 0.000 2.127 154 I HA -0.266 3.904 4.170 0.000 0.000 0.241 154 I C 2.446 178.619 176.117 0.094 0.000 1.075 154 I CA 0.989 62.343 61.300 0.091 0.000 1.334 154 I CB -1.356 36.689 38.000 0.074 0.000 1.040 154 I HN -0.087 nan 8.210 nan 0.000 0.405 155 A N 1.316 124.196 122.820 0.101 0.000 1.849 155 A HA -0.197 4.123 4.320 0.000 0.000 0.217 155 A C 2.504 180.139 177.584 0.085 0.000 1.202 155 A CA 2.374 54.499 52.037 0.146 0.000 0.629 155 A CB -1.595 17.471 19.000 0.110 0.000 0.834 155 A HN 0.446 nan 8.150 nan 0.000 0.447 156 G N -0.898 107.880 108.800 -0.036 0.000 2.516 156 G HA2 -0.228 3.732 3.960 0.000 0.000 0.221 156 G HA3 -0.228 3.732 3.960 0.000 0.000 0.221 156 G C 1.008 175.915 174.900 0.012 0.000 1.107 156 G CA 1.309 46.306 45.100 -0.171 0.000 0.747 156 G HN 0.520 nan 8.290 nan 0.000 0.567 157 D N 0.070 120.534 120.400 0.107 0.000 2.213 157 D HA 0.011 4.651 4.640 0.000 0.000 0.205 157 D C 2.396 178.705 176.300 0.015 0.000 0.961 157 D CA 0.212 54.293 54.000 0.136 0.000 0.853 157 D CB 0.203 41.080 40.800 0.128 0.000 0.967 157 D HN 0.258 nan 8.370 nan 0.000 0.496 158 I N 0.321 120.863 120.570 -0.047 0.000 2.556 158 I HA -0.025 4.145 4.170 0.000 0.000 0.251 158 I C 1.169 177.165 176.117 -0.201 0.000 1.105 158 I CA 0.150 61.322 61.300 -0.213 0.000 1.436 158 I CB -0.769 36.937 38.000 -0.489 0.000 1.139 158 I HN -0.020 nan 8.210 nan 0.000 0.438 159 C N 2.360 121.638 119.300 -0.037 0.000 2.566 159 C HA 0.172 4.632 4.460 0.000 0.000 0.393 159 C C 1.978 176.964 174.990 -0.007 0.000 1.309 159 C CA -0.460 58.611 59.018 0.090 0.000 1.801 159 C CB -0.711 27.190 27.740 0.268 0.000 2.493 159 C HN 0.296 nan 8.230 nan 0.000 0.575 160 I N 4.825 125.320 120.570 -0.126 0.000 3.001 160 I HA 0.010 4.180 4.170 0.000 0.000 0.268 160 I C 0.884 176.765 176.117 -0.393 0.000 1.267 160 I CA 1.329 62.450 61.300 -0.298 0.000 1.472 160 I CB -0.302 37.428 38.000 -0.450 0.000 1.089 160 I HN 0.784 nan 8.210 nan 0.000 0.468 161 Y N -0.986 119.343 120.300 0.048 0.000 2.507 161 Y HA 0.322 4.872 4.550 0.000 0.000 0.254 161 Y C 0.637 176.554 175.900 0.028 0.000 1.171 161 Y CA -0.380 57.741 58.100 0.035 0.000 1.238 161 Y CB -0.019 38.461 38.460 0.034 0.000 1.148 161 Y HN -0.143 nan 8.280 nan 0.000 0.525 162 T N 1.371 115.997 114.554 0.120 0.000 2.848 162 T HA 0.335 4.685 4.350 0.000 0.000 0.285 162 T C -0.234 174.466 174.700 0.000 0.000 0.995 162 T CA -0.909 61.232 62.100 0.067 0.000 0.970 162 T CB 1.446 70.355 68.868 0.068 0.000 0.976 162 T HN 0.247 nan 8.240 nan 0.000 0.441 163 N N 0.868 119.560 118.700 -0.013 0.000 2.867 163 N HA 0.355 5.095 4.740 0.000 0.000 0.326 163 N C -0.221 175.134 175.510 -0.259 0.000 1.355 163 N CA -0.628 52.412 53.050 -0.018 0.000 0.830 163 N CB 0.148 38.687 38.487 0.086 0.000 1.152 163 N HN 0.522 nan 8.380 nan 0.000 0.569 164 H N -2.564 116.514 119.070 0.013 0.000 2.581 164 H HA 0.345 4.901 4.556 0.000 0.000 0.275 164 H C -1.244 173.881 175.328 -0.339 0.000 1.126 164 H CA -0.676 55.288 56.048 -0.140 0.000 1.097 164 H CB -0.302 29.395 29.762 -0.108 0.000 1.626 164 H HN 0.382 nan 8.280 nan 0.000 0.565 165 F N 2.585 122.416 119.950 -0.199 0.000 2.420 165 F HA 0.306 4.833 4.527 0.000 0.000 0.352 165 F C -0.201 175.525 175.800 -0.124 0.000 1.108 165 F CA -0.510 57.391 58.000 -0.166 0.000 1.162 165 F CB 0.359 39.333 39.000 -0.043 0.000 1.118 165 F HN 0.154 nan 8.300 nan 0.000 0.510 166 H N 2.688 121.401 119.070 -0.595 0.000 2.676 166 H HA 0.587 5.143 4.556 0.000 0.000 0.352 166 H C -0.739 174.281 175.328 -0.513 0.000 1.193 166 H CA -1.437 54.379 56.048 -0.388 0.000 1.243 166 H CB 1.816 31.443 29.762 -0.226 0.000 1.751 166 H HN 0.492 nan 8.280 nan 0.000 0.567 167 T N 2.167 116.679 114.554 -0.071 0.000 3.509 167 T HA 0.293 4.643 4.350 0.000 0.000 0.330 167 T C -0.425 174.256 174.700 -0.032 0.000 0.851 167 T CA -0.482 61.583 62.100 -0.058 0.000 1.057 167 T CB 0.032 68.928 68.868 0.047 0.000 1.023 167 T HN 0.187 nan 8.240 nan 0.000 0.470 168 I N 2.535 123.076 120.570 -0.049 0.000 2.437 168 I HA 0.528 4.698 4.170 0.000 0.000 0.298 168 I C 0.158 176.254 176.117 -0.034 0.000 0.984 168 I CA -0.549 60.719 61.300 -0.052 0.000 1.214 168 I CB 1.222 39.179 38.000 -0.071 0.000 1.365 168 I HN 0.345 nan 8.210 nan 0.000 0.469 169 E N 5.023 125.206 120.200 -0.028 0.000 2.255 169 E HA 0.328 4.678 4.350 0.000 0.000 0.256 169 E C -0.735 175.860 176.600 -0.009 0.000 0.887 169 E CA -0.416 55.974 56.400 -0.017 0.000 0.782 169 E CB 2.137 31.827 29.700 -0.017 0.000 1.214 169 E HN 0.595 nan 8.360 nan 0.000 0.417 170 E N 1.991 122.188 120.200 -0.005 0.000 3.099 170 E HA 0.641 4.991 4.350 0.000 0.000 0.259 170 E C -1.041 175.597 176.600 0.064 0.000 1.274 170 E CA -0.796 55.611 56.400 0.012 0.000 1.111 170 E CB 0.851 30.533 29.700 -0.031 0.000 1.327 170 E HN 0.141 nan 8.360 nan 0.000 0.652 171 L N 0.583 121.884 121.223 0.131 0.000 3.586 171 L HA 0.217 4.557 4.340 0.000 0.000 0.267 171 L C -1.673 175.394 176.870 0.328 0.000 0.980 171 L CA 0.117 55.073 54.840 0.193 0.000 1.199 171 L CB 1.492 43.654 42.059 0.172 0.000 1.946 171 L HN 0.406 nan 8.230 nan 0.000 0.595 172 S N 3.083 118.946 115.700 0.271 0.000 2.593 172 S HA 0.798 5.268 4.470 0.000 0.000 0.297 172 S C -0.311 174.391 174.600 0.169 0.000 1.112 172 S CA 0.154 58.440 58.200 0.145 0.000 1.043 172 S CB 1.468 64.735 63.200 0.112 0.000 1.054 172 S HN 0.731 nan 8.310 nan 0.000 0.516 173 Y N -0.358 119.891 120.300 -0.086 0.000 3.032 173 Y HA 0.477 5.027 4.550 0.000 0.000 0.232 173 Y C -0.322 175.532 175.900 -0.077 0.000 1.107 173 Y CA -0.837 57.228 58.100 -0.058 0.000 1.355 173 Y CB -0.589 37.852 38.460 -0.032 0.000 1.413 173 Y HN 0.485 nan 8.280 nan 0.000 0.447 174 K N 0.000 120.113 120.400 -0.478 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 174 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543