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_A 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 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 2 T N 4.268 118.816 114.554 -0.010 0.000 3.011 2 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 2 T C -1.020 173.652 174.700 -0.046 0.000 0.997 2 T CA -0.709 61.379 62.100 -0.020 0.000 1.007 2 T CB 0.880 69.749 68.868 0.002 0.000 1.017 2 T HN 0.649 nan 8.240 nan 0.000 0.443 3 I N 3.733 124.274 120.570 -0.048 0.000 2.362 3 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 3 I C -0.229 175.865 176.117 -0.039 0.000 0.994 3 I CA -0.927 60.345 61.300 -0.046 0.000 1.158 3 I CB 1.482 39.465 38.000 -0.027 0.000 1.315 3 I HN 0.359 nan 8.210 nan 0.000 0.451 4 V N 4.586 124.471 119.914 -0.048 0.000 2.680 4 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 4 V C -0.010 176.066 176.094 -0.029 0.000 1.052 4 V CA -0.619 61.656 62.300 -0.042 0.000 0.908 4 V CB 2.057 33.844 31.823 -0.059 0.000 1.001 4 V HN 0.808 nan 8.190 nan 0.000 0.431 5 S N 2.999 118.691 115.700 -0.014 0.000 2.672 5 S HA 0.791 5.261 4.470 -0.000 0.000 0.291 5 S C -1.083 173.521 174.600 0.008 0.000 1.145 5 S CA -0.374 57.827 58.200 0.001 0.000 1.013 5 S CB 1.400 64.608 63.200 0.014 0.000 1.017 5 S HN 0.525 nan 8.310 nan 0.000 0.487 6 V N 4.657 124.578 119.914 0.011 0.000 2.960 6 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 6 V C -0.096 176.022 176.094 0.039 0.000 1.087 6 V CA -1.017 61.294 62.300 0.019 0.000 0.982 6 V CB 2.077 33.905 31.823 0.008 0.000 1.039 6 V HN 0.845 nan 8.190 nan 0.000 0.437 7 R N 2.314 122.844 120.500 0.050 0.000 2.539 7 R HA 0.600 4.940 4.340 -0.000 0.000 0.295 7 R C -1.073 175.271 176.300 0.072 0.000 1.138 7 R CA -0.580 55.567 56.100 0.079 0.000 0.936 7 R CB 1.436 31.801 30.300 0.108 0.000 1.182 7 R HN 0.847 nan 8.270 nan 0.000 0.459 8 R N 2.342 122.880 120.500 0.064 0.000 2.750 8 R HA 0.299 4.639 4.340 -0.000 0.000 0.281 8 R C -0.495 175.828 176.300 0.039 0.000 0.972 8 R CA -0.796 55.336 56.100 0.054 0.000 0.912 8 R CB 1.305 31.628 30.300 0.040 0.000 1.187 8 R HN 0.822 nan 8.270 nan 0.000 0.464 9 N N 1.917 120.630 118.700 0.022 0.000 2.903 9 N HA -0.241 4.499 4.740 -0.000 0.000 0.308 9 N C 0.473 175.822 175.510 -0.268 0.000 1.106 9 N CA 1.278 54.305 53.050 -0.038 0.000 0.793 9 N CB -0.753 37.743 38.487 0.014 0.000 0.996 9 N HN 1.028 nan 8.380 nan 0.000 0.601 10 G N 0.489 108.956 108.800 -0.556 0.000 2.269 10 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.277 10 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.277 10 G C -0.398 173.656 174.900 -1.410 0.000 1.008 10 G CA 0.781 44.985 45.100 -1.493 0.000 0.774 10 G HN 0.962 nan 8.290 nan 0.000 0.511 11 H N -1.631 117.079 119.070 -0.600 0.000 2.840 11 H HA 0.585 5.141 4.556 -0.000 0.000 0.340 11 H C -0.936 174.316 175.328 -0.128 0.000 1.004 11 H CA -0.466 55.408 56.048 -0.289 0.000 1.288 11 H CB 2.049 31.712 29.762 -0.166 0.000 1.607 11 H HN 0.199 nan 8.280 nan 0.000 0.522 12 V N 4.748 124.710 119.914 0.080 0.000 2.709 12 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 12 V C -0.648 175.496 176.094 0.082 0.000 1.062 12 V CA -0.615 61.753 62.300 0.114 0.000 0.901 12 V CB 1.960 33.896 31.823 0.189 0.000 1.003 12 V HN 0.574 nan 8.190 nan 0.000 0.425 13 V N 4.899 124.845 119.914 0.054 0.000 3.141 13 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 13 V C -1.003 175.102 176.094 0.019 0.000 1.157 13 V CA -0.774 61.544 62.300 0.030 0.000 1.041 13 V CB 2.349 34.176 31.823 0.006 0.000 1.071 13 V HN 0.742 nan 8.190 nan 0.000 0.441 14 I N 1.747 122.322 120.570 0.009 0.000 2.548 14 I HA 0.776 4.946 4.170 -0.000 0.000 0.287 14 I C -0.322 175.784 176.117 -0.018 0.000 1.103 14 I CA -0.653 60.648 61.300 0.002 0.000 1.049 14 I CB 1.904 39.917 38.000 0.021 0.000 1.232 14 I HN 1.066 nan 8.210 nan 0.000 0.429 15 A N 4.508 127.297 122.820 -0.051 0.000 2.374 15 A HA 0.929 5.249 4.320 -0.000 0.000 0.305 15 A C -0.382 177.136 177.584 -0.109 0.000 1.053 15 A CA -0.470 51.506 52.037 -0.101 0.000 0.726 15 A CB 1.704 20.593 19.000 -0.185 0.000 1.229 15 A HN 0.794 nan 8.150 nan 0.000 0.431 16 G N 0.869 109.622 108.800 -0.078 0.000 2.600 16 G HA2 0.637 4.597 3.960 -0.000 0.000 0.303 16 G HA3 0.637 4.597 3.960 -0.000 0.000 0.303 16 G C -0.823 174.089 174.900 0.020 0.000 1.253 16 G CA -0.368 44.702 45.100 -0.051 0.000 0.974 16 G HN 0.809 nan 8.290 nan 0.000 0.483 17 D N -1.530 118.909 120.400 0.064 0.000 2.511 17 D HA 0.485 5.125 4.640 -0.000 0.000 0.276 17 D C 0.640 177.080 176.300 0.233 0.000 1.220 17 D CA -0.130 53.988 54.000 0.196 0.000 1.077 17 D CB 1.541 42.412 40.800 0.118 0.000 1.126 17 D HN 0.662 nan 8.370 nan 0.000 0.583 18 G N -1.128 107.838 108.800 0.277 0.000 4.110 18 G HA2 0.043 4.003 3.960 -0.000 0.000 0.292 18 G HA3 0.043 4.003 3.960 -0.000 0.000 0.292 18 G C 0.044 174.944 174.900 0.001 0.000 1.020 18 G CA -0.315 44.875 45.100 0.151 0.000 0.808 18 G HN 0.454 nan 8.290 nan 0.000 0.474 19 Q N 1.001 120.825 119.800 0.040 0.000 2.261 19 Q HA 0.653 4.993 4.340 -0.000 0.000 0.252 19 Q C -0.546 175.468 176.000 0.023 0.000 0.915 19 Q CA -0.399 55.421 55.803 0.028 0.000 0.915 19 Q CB 1.346 30.122 28.738 0.062 0.000 1.204 19 Q HN 0.184 nan 8.270 nan 0.000 0.421 20 A N 3.372 126.203 122.820 0.018 0.000 2.318 20 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 20 A C -0.848 176.764 177.584 0.046 0.000 1.159 20 A CA -0.522 51.529 52.037 0.023 0.000 0.799 20 A CB 1.635 20.641 19.000 0.011 0.000 1.194 20 A HN 0.703 nan 8.150 nan 0.000 0.479 21 T N 2.369 116.961 114.554 0.062 0.000 2.829 21 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 21 T C -0.966 173.770 174.700 0.062 0.000 0.999 21 T CA -0.235 61.924 62.100 0.099 0.000 0.983 21 T CB 1.185 70.188 68.868 0.225 0.000 0.968 21 T HN 0.571 nan 8.240 nan 0.000 0.446 22 L N 3.464 124.725 121.223 0.064 0.000 2.345 22 L HA 0.643 4.983 4.340 -0.000 0.000 0.274 22 L C 0.754 177.658 176.870 0.057 0.000 0.999 22 L CA 0.819 55.685 54.840 0.044 0.000 0.849 22 L CB -0.039 42.038 42.059 0.030 0.000 1.220 22 L HN 0.928 nan 8.230 nan 0.000 0.422 23 G N 4.544 113.380 108.800 0.060 0.000 2.675 23 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.312 23 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.312 23 G C 0.612 175.580 174.900 0.113 0.000 1.186 23 G CA 0.530 45.672 45.100 0.070 0.000 0.965 23 G HN 0.626 nan 8.290 nan 0.000 0.548 24 N N 1.890 120.639 118.700 0.083 0.000 2.197 24 N HA 0.273 5.013 4.740 -0.000 0.000 0.228 24 N C 0.314 175.855 175.510 0.052 0.000 1.212 24 N CA 1.103 54.199 53.050 0.076 0.000 0.883 24 N CB 1.075 39.588 38.487 0.044 0.000 1.107 24 N HN 1.018 nan 8.380 nan 0.000 0.519 25 T N -2.465 112.123 114.554 0.057 0.000 2.908 25 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 25 T C -0.036 174.693 174.700 0.048 0.000 1.034 25 T CA -0.665 61.459 62.100 0.039 0.000 1.010 25 T CB 2.226 71.111 68.868 0.028 0.000 1.068 25 T HN -0.255 nan 8.240 nan 0.000 0.481 26 V N 4.104 124.039 119.914 0.035 0.000 2.408 26 V HA 0.201 4.321 4.120 -0.000 0.000 0.267 26 V C 1.454 177.561 176.094 0.022 0.000 1.047 26 V CA -0.487 61.834 62.300 0.035 0.000 0.937 26 V CB 0.786 32.625 31.823 0.026 0.000 0.999 26 V HN 1.043 nan 8.190 nan 0.000 0.472 27 M N 4.002 123.615 119.600 0.021 0.000 2.334 27 M HA 0.207 4.687 4.480 -0.000 0.000 0.266 27 M C 0.679 176.977 176.300 -0.003 0.000 1.082 27 M CA 1.479 56.786 55.300 0.010 0.000 1.141 27 M CB 0.274 32.882 32.600 0.013 0.000 1.380 27 M HN 0.574 nan 8.290 nan 0.000 0.440 28 K N -1.411 118.983 120.400 -0.010 0.000 2.557 28 K HA 0.382 4.702 4.320 -0.000 0.000 0.261 28 K C -0.075 176.492 176.600 -0.055 0.000 0.932 28 K CA -0.110 56.155 56.287 -0.037 0.000 0.829 28 K CB 1.640 34.115 32.500 -0.041 0.000 1.358 28 K HN 0.025 nan 8.250 nan 0.000 0.430 29 G N 1.682 110.423 108.800 -0.098 0.000 2.784 29 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.208 29 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.208 29 G C 0.240 174.945 174.900 -0.325 0.000 1.120 29 G CA -0.126 44.902 45.100 -0.120 0.000 0.774 29 G HN 0.761 nan 8.290 nan 0.000 0.528 30 N N 0.612 119.009 118.700 -0.505 0.000 2.453 30 N HA 0.231 4.971 4.740 -0.000 0.000 0.270 30 N C -0.363 174.737 175.510 -0.683 0.000 1.195 30 N CA -0.423 51.930 53.050 -1.162 0.000 0.902 30 N CB 0.998 38.924 38.487 -0.935 0.000 1.186 30 N HN -0.100 nan 8.380 nan 0.000 0.510 31 V N 1.299 121.019 119.914 -0.322 0.000 2.617 31 V HA -0.067 4.053 4.120 -0.000 0.000 0.304 31 V C 0.740 176.847 176.094 0.021 0.000 1.040 31 V CA 0.151 62.396 62.300 -0.092 0.000 1.149 31 V CB 0.642 32.447 31.823 -0.030 0.000 0.914 31 V HN 0.402 nan 8.190 nan 0.000 0.487 32 K N 4.839 125.314 120.400 0.125 0.000 2.285 32 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 32 K C 0.504 177.259 176.600 0.259 0.000 1.072 32 K CA -0.302 56.125 56.287 0.233 0.000 0.913 32 K CB 0.382 33.026 32.500 0.241 0.000 1.067 32 K HN 0.616 nan 8.250 nan 0.000 0.479 33 K N 2.001 122.481 120.400 0.134 0.000 2.374 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 33 K C -0.613 176.060 176.600 0.122 0.000 1.040 33 K CA -0.140 56.047 56.287 -0.166 0.000 1.085 33 K CB 1.148 33.396 32.500 -0.419 0.000 0.873 33 K HN 0.208 nan 8.250 nan 0.000 0.539 34 V N 2.492 122.552 119.914 0.244 0.000 2.623 34 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 34 V C -0.699 175.512 176.094 0.196 0.000 1.054 34 V CA -1.011 61.418 62.300 0.215 0.000 0.882 34 V CB 1.729 33.617 31.823 0.108 0.000 1.002 34 V HN 0.287 nan 8.190 nan 0.000 0.424 35 R N 3.236 123.818 120.500 0.137 0.000 2.817 35 R HA 0.796 5.136 4.340 -0.000 0.000 0.268 35 R C -1.087 175.192 176.300 -0.036 0.000 1.027 35 R CA -1.244 54.898 56.100 0.069 0.000 0.928 35 R CB 2.134 32.497 30.300 0.106 0.000 1.228 35 R HN 0.511 nan 8.270 nan 0.000 0.469 36 R N 0.618 121.106 120.500 -0.020 0.000 2.536 36 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 36 R C -0.649 175.616 176.300 -0.058 0.000 1.001 36 R CA -0.724 55.356 56.100 -0.034 0.000 1.027 36 R CB 0.931 31.233 30.300 0.003 0.000 1.096 36 R HN 0.370 nan 8.270 nan 0.000 0.502 37 L N 1.372 122.572 121.223 -0.039 0.000 2.424 37 L HA 0.336 4.676 4.340 -0.000 0.000 0.258 37 L C -1.051 175.893 176.870 0.122 0.000 0.995 37 L CA -0.991 53.847 54.840 -0.003 0.000 0.821 37 L CB 1.363 43.386 42.059 -0.061 0.000 1.383 37 L HN 0.582 nan 8.230 nan 0.000 0.410 38 Y N 2.899 123.165 120.300 -0.056 0.000 2.978 38 Y HA -0.296 4.254 4.550 -0.000 0.000 0.142 38 Y C 0.521 176.399 175.900 -0.037 0.000 1.837 38 Y CA 0.470 58.538 58.100 -0.055 0.000 0.947 38 Y CB -1.463 36.952 38.460 -0.075 0.000 1.519 38 Y HN 0.860 nan 8.280 nan 0.000 0.359 39 N N 1.966 120.582 118.700 -0.140 0.000 2.716 39 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 39 N C 0.016 175.468 175.510 -0.097 0.000 1.033 39 N CA 1.146 54.100 53.050 -0.160 0.000 0.727 39 N CB -0.478 37.842 38.487 -0.278 0.000 0.950 39 N HN 0.715 nan 8.380 nan 0.000 0.541 40 D N -2.320 118.059 120.400 -0.034 0.000 3.028 40 D HA -0.231 4.409 4.640 -0.000 0.000 0.211 40 D C 0.777 177.083 176.300 0.010 0.000 1.136 40 D CA 1.425 55.422 54.000 -0.006 0.000 0.987 40 D CB -0.593 40.202 40.800 -0.008 0.000 1.128 40 D HN 0.645 nan 8.370 nan 0.000 0.406 41 K N -0.205 120.200 120.400 0.007 0.000 2.432 41 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 41 K C 0.515 177.174 176.600 0.099 0.000 1.038 41 K CA 0.518 56.832 56.287 0.045 0.000 0.986 41 K CB 0.901 33.416 32.500 0.025 0.000 0.782 41 K HN 0.032 nan 8.250 nan 0.000 0.485 42 V N 2.824 122.806 119.914 0.113 0.000 2.588 42 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 42 V C -0.187 175.933 176.094 0.044 0.000 1.042 42 V CA -1.104 61.259 62.300 0.106 0.000 0.877 42 V CB 1.672 33.592 31.823 0.161 0.000 0.996 42 V HN 0.097 nan 8.190 nan 0.000 0.425 43 I N 1.843 122.430 120.570 0.029 0.000 2.607 43 I HA 1.041 5.211 4.170 -0.000 0.000 0.305 43 I C -0.086 175.995 176.117 -0.059 0.000 0.995 43 I CA -0.584 60.709 61.300 -0.011 0.000 1.148 43 I CB 1.990 40.001 38.000 0.019 0.000 1.323 43 I HN 0.674 nan 8.210 nan 0.000 0.461 44 A N 2.946 125.698 122.820 -0.114 0.000 2.594 44 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 44 A C -0.621 177.003 177.584 0.067 0.000 1.071 44 A CA -0.321 51.630 52.037 -0.144 0.000 0.685 44 A CB 1.564 20.173 19.000 -0.651 0.000 1.285 44 A HN 1.175 nan 8.150 nan 0.000 0.405 45 G N -0.348 108.594 108.800 0.236 0.000 2.612 45 G HA2 0.859 4.819 3.960 -0.000 0.000 0.298 45 G HA3 0.859 4.819 3.960 -0.000 0.000 0.298 45 G C -1.174 174.012 174.900 0.476 0.000 1.336 45 G CA -0.454 44.830 45.100 0.306 0.000 0.953 45 G HN 1.719 nan 8.290 nan 0.000 0.482 46 F N -0.511 119.556 119.950 0.195 0.000 2.608 46 F HA 0.854 5.381 4.527 -0.000 0.000 0.309 46 F C -0.345 175.493 175.800 0.062 0.000 1.103 46 F CA -2.097 55.973 58.000 0.116 0.000 0.954 46 F CB 1.610 40.631 39.000 0.035 0.000 1.267 46 F HN 0.747 nan 8.300 nan 0.000 0.444 47 A N 2.334 125.189 122.820 0.058 0.000 2.271 47 A HA 0.939 5.259 4.320 -0.000 0.000 0.317 47 A C 0.348 177.994 177.584 0.103 0.000 1.245 47 A CA 0.056 52.080 52.037 -0.021 0.000 0.857 47 A CB 0.085 19.082 19.000 -0.006 0.000 1.175 47 A HN 2.455 nan 8.150 nan 0.000 0.512 48 G N 0.969 109.821 108.800 0.087 0.000 2.280 48 G HA2 0.450 4.410 3.960 -0.000 0.000 0.277 48 G HA3 0.450 4.410 3.960 -0.000 0.000 0.277 48 G C 0.214 175.246 174.900 0.219 0.000 1.288 48 G CA -0.099 45.085 45.100 0.140 0.000 1.075 48 G HN 1.717 nan 8.290 nan 0.000 0.480 49 G N -0.177 108.714 108.800 0.150 0.000 2.334 49 G HA2 0.503 4.463 3.960 -0.000 0.000 0.261 49 G HA3 0.503 4.463 3.960 -0.000 0.000 0.261 49 G C 1.216 176.187 174.900 0.119 0.000 1.257 49 G CA 1.185 46.356 45.100 0.118 0.000 0.935 49 G HN 1.223 nan 8.290 nan 0.000 0.480 50 T N 3.012 117.671 114.554 0.176 0.000 2.665 50 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 50 T C 2.799 177.448 174.700 -0.086 0.000 1.035 50 T CA 1.859 64.007 62.100 0.081 0.000 1.151 50 T CB -0.196 68.766 68.868 0.158 0.000 0.862 50 T HN 0.664 nan 8.240 nan 0.000 0.438 51 A N 1.855 124.651 122.820 -0.040 0.000 1.969 51 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 51 A C 2.054 179.597 177.584 -0.068 0.000 1.169 51 A CA 1.668 53.676 52.037 -0.049 0.000 0.635 51 A CB -0.555 18.410 19.000 -0.059 0.000 0.810 51 A HN 0.376 nan 8.150 nan 0.000 0.445 52 D N 0.170 120.499 120.400 -0.118 0.000 2.149 52 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 52 D C 2.191 178.282 176.300 -0.349 0.000 0.972 52 D CA 1.416 55.305 54.000 -0.185 0.000 0.835 52 D CB -0.426 40.292 40.800 -0.136 0.000 0.966 52 D HN 0.413 nan 8.370 nan 0.000 0.476 53 A N 0.332 122.871 122.820 -0.468 0.000 1.898 53 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 53 A C 2.089 179.216 177.584 -0.762 0.000 1.181 53 A CA 0.900 52.381 52.037 -0.926 0.000 0.620 53 A CB -1.052 16.983 19.000 -1.610 0.000 0.819 53 A HN 0.238 nan 8.150 nan 0.000 0.442 54 F N 1.566 121.224 119.950 -0.487 0.000 2.126 54 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 54 F C 2.498 178.194 175.800 -0.174 0.000 1.096 54 F CA 2.350 60.218 58.000 -0.220 0.000 1.255 54 F CB -0.602 38.314 39.000 -0.140 0.000 0.997 54 F HN 0.232 nan 8.300 nan 0.000 0.479 55 T N 1.482 116.033 114.554 -0.005 0.000 2.643 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 55 T C 2.142 176.709 174.700 -0.223 0.000 1.045 55 T CA 1.917 63.976 62.100 -0.067 0.000 1.155 55 T CB -0.773 68.036 68.868 -0.097 0.000 0.863 55 T HN 0.239 nan 8.240 nan 0.000 0.420 56 L N -0.268 120.717 121.223 -0.395 0.000 2.081 56 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 56 L C 2.480 179.215 176.870 -0.225 0.000 1.080 56 L CA 1.280 55.837 54.840 -0.472 0.000 0.754 56 L CB -0.602 40.970 42.059 -0.811 0.000 0.893 56 L HN 0.174 nan 8.230 nan 0.000 0.433 57 F N 0.175 119.971 119.950 -0.257 0.000 2.113 57 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 57 F C 2.629 178.351 175.800 -0.131 0.000 1.103 57 F CA 0.876 58.773 58.000 -0.172 0.000 1.248 57 F CB -0.863 37.987 39.000 -0.250 0.000 0.999 57 F HN 0.090 nan 8.300 nan 0.000 0.475 58 E N 0.015 120.159 120.200 -0.093 0.000 2.065 58 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 58 E C 2.240 178.824 176.600 -0.026 0.000 1.016 58 E CA 1.618 57.938 56.400 -0.133 0.000 0.818 58 E CB -0.668 28.909 29.700 -0.206 0.000 0.749 58 E HN 0.206 nan 8.360 nan 0.000 0.453 59 L N 0.689 121.900 121.223 -0.019 0.000 2.079 59 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 59 L C 2.134 179.036 176.870 0.053 0.000 1.081 59 L CA 1.524 56.365 54.840 0.002 0.000 0.752 59 L CB -0.677 41.368 42.059 -0.024 0.000 0.896 59 L HN 0.083 nan 8.230 nan 0.000 0.433 60 F N 0.794 120.711 119.950 -0.055 0.000 2.069 60 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 60 F C 2.361 178.102 175.800 -0.098 0.000 1.113 60 F CA 2.128 60.100 58.000 -0.047 0.000 1.214 60 F CB -0.491 38.529 39.000 0.033 0.000 0.978 60 F HN 0.248 nan 8.300 nan 0.000 0.474 61 E N -0.323 119.816 120.200 -0.102 0.000 2.049 61 E HA -0.319 4.031 4.350 -0.000 0.000 0.198 61 E C 2.302 178.774 176.600 -0.214 0.000 1.007 61 E CA 1.617 57.892 56.400 -0.208 0.000 0.809 61 E CB -0.272 29.414 29.700 -0.023 0.000 0.749 61 E HN 0.182 nan 8.360 nan 0.000 0.450 62 R N 1.069 121.508 120.500 -0.101 0.000 2.113 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 62 R C 1.829 178.074 176.300 -0.092 0.000 1.142 62 R CA 1.552 57.615 56.100 -0.062 0.000 0.953 62 R CB 0.053 30.337 30.300 -0.026 0.000 0.860 62 R HN -0.048 nan 8.270 nan 0.000 0.438 63 K N 0.137 120.442 120.400 -0.159 0.000 2.439 63 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 63 K C 1.893 178.332 176.600 -0.270 0.000 1.041 63 K CA 0.707 56.886 56.287 -0.179 0.000 0.970 63 K CB -0.003 32.355 32.500 -0.237 0.000 0.773 63 K HN 0.320 nan 8.250 nan 0.000 0.479 64 L N 1.200 122.152 121.223 -0.450 0.000 2.084 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.202 64 L C 2.316 178.993 176.870 -0.322 0.000 1.074 64 L CA 1.032 55.494 54.840 -0.630 0.000 0.757 64 L CB -0.322 40.935 42.059 -1.335 0.000 0.918 64 L HN 0.226 nan 8.230 nan 0.000 0.444 65 E N -0.052 120.068 120.200 -0.132 0.000 2.478 65 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 65 E C 1.958 178.588 176.600 0.050 0.000 1.046 65 E CA 0.774 57.235 56.400 0.101 0.000 0.870 65 E CB -0.184 29.621 29.700 0.175 0.000 0.818 65 E HN 0.524 nan 8.360 nan 0.000 0.527 66 M N 0.467 120.095 119.600 0.048 0.000 2.541 66 M HA -0.004 4.476 4.480 -0.000 0.000 0.252 66 M C 0.096 176.439 176.300 0.072 0.000 1.125 66 M CA 0.976 56.334 55.300 0.097 0.000 1.091 66 M CB 0.296 33.009 32.600 0.190 0.000 1.420 66 M HN 0.060 nan 8.290 nan 0.000 0.486 67 H N -0.376 118.650 119.070 -0.074 0.000 2.907 67 H HA 0.280 4.836 4.556 -0.000 0.000 0.233 67 H C -0.499 174.820 175.328 -0.015 0.000 1.285 67 H CA -0.394 55.624 56.048 -0.051 0.000 0.981 67 H CB 0.224 29.946 29.762 -0.067 0.000 2.255 67 H HN 0.204 nan 8.280 nan 0.000 0.601 68 Q N 0.566 120.413 119.800 0.078 0.000 2.434 68 Q HA -0.223 4.117 4.340 -0.000 0.000 0.299 68 Q C 1.063 177.131 176.000 0.113 0.000 1.286 68 Q CA 1.121 56.979 55.803 0.091 0.000 0.872 68 Q CB -1.566 27.212 28.738 0.067 0.000 1.193 68 Q HN 1.026 nan 8.270 nan 0.000 0.466 69 G N 0.176 109.009 108.800 0.056 0.000 2.166 69 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 69 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 69 G C -0.088 174.803 174.900 -0.015 0.000 0.986 69 G CA 0.547 45.641 45.100 -0.011 0.000 0.683 69 G HN 0.676 nan 8.290 nan 0.000 0.527 70 H N 1.435 120.475 119.070 -0.049 0.000 3.086 70 H HA 0.271 4.827 4.556 -0.000 0.000 0.265 70 H C 1.621 176.905 175.328 -0.073 0.000 1.092 70 H CA -0.264 55.765 56.048 -0.030 0.000 1.487 70 H CB 0.322 30.090 29.762 0.011 0.000 1.514 70 H HN 0.070 nan 8.280 nan 0.000 0.497 71 L N 5.439 126.594 121.223 -0.113 0.000 1.941 71 L HA -0.281 4.059 4.340 -0.000 0.000 0.224 71 L C 2.486 179.442 176.870 0.143 0.000 1.081 71 L CA 1.548 56.390 54.840 0.004 0.000 0.784 71 L CB -1.036 41.021 42.059 -0.004 0.000 0.894 71 L HN 0.469 nan 8.230 nan 0.000 0.436 72 V N 0.061 120.072 119.914 0.161 0.000 2.220 72 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 72 V C 2.660 178.875 176.094 0.202 0.000 1.056 72 V CA 2.132 64.561 62.300 0.214 0.000 1.016 72 V CB -0.794 31.170 31.823 0.235 0.000 0.639 72 V HN 0.448 nan 8.190 nan 0.000 0.446 73 K N 0.170 120.732 120.400 0.269 0.000 2.074 73 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 73 K C 2.143 178.655 176.600 -0.148 0.000 1.048 73 K CA 2.019 58.291 56.287 -0.025 0.000 0.926 73 K CB -0.675 31.674 32.500 -0.252 0.000 0.713 73 K HN 0.520 nan 8.250 nan 0.000 0.444 74 A N 0.144 122.873 122.820 -0.152 0.000 2.016 74 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 74 A C 2.240 179.762 177.584 -0.104 0.000 1.162 74 A CA 1.553 53.363 52.037 -0.378 0.000 0.662 74 A CB -0.305 18.452 19.000 -0.405 0.000 0.812 74 A HN 0.340 nan 8.150 nan 0.000 0.450 75 A N -0.469 122.434 122.820 0.137 0.000 1.930 75 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 75 A C 2.115 179.804 177.584 0.175 0.000 1.176 75 A CA 1.469 53.720 52.037 0.357 0.000 0.632 75 A CB -0.718 18.480 19.000 0.330 0.000 0.819 75 A HN 0.332 nan 8.150 nan 0.000 0.445 76 V N 0.527 120.492 119.914 0.085 0.000 2.407 76 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 76 V C 2.486 178.606 176.094 0.044 0.000 1.055 76 V CA 1.981 64.313 62.300 0.054 0.000 1.049 76 V CB -0.738 31.102 31.823 0.028 0.000 0.662 76 V HN 0.497 nan 8.190 nan 0.000 0.455 77 E N 0.033 120.232 120.200 -0.001 0.000 2.058 77 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 77 E C 2.169 178.808 176.600 0.064 0.000 0.997 77 E CA 1.244 57.643 56.400 -0.003 0.000 0.801 77 E CB -0.490 29.148 29.700 -0.103 0.000 0.746 77 E HN 0.466 nan 8.360 nan 0.000 0.450 78 L N 1.089 122.380 121.223 0.112 0.000 2.079 78 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 78 L C 2.206 179.221 176.870 0.242 0.000 1.081 78 L CA 1.974 56.925 54.840 0.185 0.000 0.752 78 L CB -0.691 41.537 42.059 0.281 0.000 0.896 78 L HN 0.057 nan 8.230 nan 0.000 0.433 79 A N -1.065 121.872 122.820 0.194 0.000 2.076 79 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 79 A C 2.204 179.864 177.584 0.125 0.000 1.160 79 A CA 1.755 53.884 52.037 0.153 0.000 0.653 79 A CB -0.407 18.630 19.000 0.061 0.000 0.801 79 A HN 0.551 nan 8.150 nan 0.000 0.455 80 K N -0.409 120.060 120.400 0.115 0.000 2.005 80 K HA -0.047 4.273 4.320 -0.000 0.000 0.214 80 K C 1.455 178.130 176.600 0.126 0.000 1.030 80 K CA 0.852 57.192 56.287 0.089 0.000 0.955 80 K CB -0.438 32.099 32.500 0.062 0.000 0.767 80 K HN 0.238 nan 8.250 nan 0.000 0.446 81 D N 0.400 120.869 120.400 0.115 0.000 2.263 81 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 81 D C 1.581 177.987 176.300 0.175 0.000 1.013 81 D CA 1.068 55.133 54.000 0.109 0.000 0.892 81 D CB -0.205 40.639 40.800 0.073 0.000 0.909 81 D HN 0.355 nan 8.370 nan 0.000 0.449 82 W N 2.499 123.797 121.300 -0.003 0.000 2.333 82 W HA -0.198 4.462 4.660 -0.000 0.000 0.316 82 W C 2.558 179.070 176.519 -0.012 0.000 1.215 82 W CA 1.965 59.303 57.345 -0.012 0.000 1.278 82 W CB -0.465 28.984 29.460 -0.019 0.000 1.154 82 W HN 0.100 nan 8.180 nan 0.000 0.486 83 R N -0.885 119.740 120.500 0.207 0.000 2.093 83 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 83 R C 2.312 178.659 176.300 0.078 0.000 1.101 83 R CA 1.898 58.041 56.100 0.073 0.000 0.979 83 R CB -1.390 28.897 30.300 -0.023 0.000 0.877 83 R HN 0.031 nan 8.270 nan 0.000 0.441 84 T N 0.905 115.506 114.554 0.078 0.000 2.639 84 T HA -0.163 4.187 4.350 -0.000 0.000 0.261 84 T C 0.695 175.431 174.700 0.059 0.000 1.053 84 T CA 1.168 63.302 62.100 0.056 0.000 1.158 84 T CB -0.752 68.145 68.868 0.048 0.000 0.863 84 T HN 0.362 nan 8.240 nan 0.000 0.413 85 D N 0.404 120.845 120.400 0.068 0.000 2.548 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.231 85 D C 1.416 177.747 176.300 0.052 0.000 1.142 85 D CA 0.174 54.206 54.000 0.053 0.000 0.866 85 D CB 0.643 41.470 40.800 0.046 0.000 1.190 85 D HN 0.336 nan 8.370 nan 0.000 0.469 86 R N 2.881 123.402 120.500 0.035 0.000 2.096 86 R HA -0.167 4.173 4.340 -0.000 0.000 0.229 86 R C 2.384 178.702 176.300 0.030 0.000 1.134 86 R CA 1.595 57.713 56.100 0.030 0.000 0.917 86 R CB -0.203 30.108 30.300 0.020 0.000 0.832 86 R HN 0.602 nan 8.270 nan 0.000 0.430 87 M N 0.497 120.107 119.600 0.018 0.000 2.084 87 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 87 M C 2.370 178.672 176.300 0.005 0.000 1.072 87 M CA 1.691 56.995 55.300 0.007 0.000 1.107 87 M CB -0.673 31.923 32.600 -0.006 0.000 1.299 87 M HN 0.044 nan 8.290 nan 0.000 0.413 88 L N 0.112 121.328 121.223 -0.011 0.000 2.021 88 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 88 L C 2.455 179.366 176.870 0.067 0.000 1.074 88 L CA 1.896 56.706 54.840 -0.052 0.000 0.760 88 L CB -1.204 40.810 42.059 -0.076 0.000 0.889 88 L HN 0.313 nan 8.230 nan 0.000 0.433 89 R N -0.069 120.517 120.500 0.142 0.000 2.226 89 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 89 R C 2.067 178.463 176.300 0.159 0.000 1.161 89 R CA 1.510 57.728 56.100 0.197 0.000 0.997 89 R CB -0.055 30.313 30.300 0.113 0.000 0.870 89 R HN 0.423 nan 8.270 nan 0.000 0.465 90 K N -0.112 120.347 120.400 0.098 0.000 2.186 90 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 90 K C 0.482 177.132 176.600 0.083 0.000 1.052 90 K CA 0.144 56.474 56.287 0.071 0.000 0.965 90 K CB 0.036 32.557 32.500 0.034 0.000 0.746 90 K HN 0.141 nan 8.250 nan 0.000 0.457 91 L N 2.692 123.960 121.223 0.076 0.000 2.559 91 L HA -0.054 4.286 4.340 -0.000 0.000 0.282 91 L C 0.252 177.232 176.870 0.183 0.000 1.232 91 L CA 0.491 55.361 54.840 0.050 0.000 0.885 91 L CB 0.104 42.089 42.059 -0.124 0.000 1.131 91 L HN 0.116 nan 8.230 nan 0.000 0.498 92 E N 3.467 123.741 120.200 0.123 0.000 2.145 92 E HA 0.704 5.054 4.350 -0.000 0.000 0.262 92 E C -0.717 175.981 176.600 0.164 0.000 0.883 92 E CA -0.335 56.157 56.400 0.153 0.000 0.748 92 E CB 2.093 31.840 29.700 0.079 0.000 1.140 92 E HN 0.671 nan 8.360 nan 0.000 0.417 93 A N 3.195 126.187 122.820 0.287 0.000 2.567 93 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 93 A C -1.747 176.041 177.584 0.339 0.000 1.048 93 A CA -0.696 51.494 52.037 0.255 0.000 0.661 93 A CB 1.118 20.184 19.000 0.112 0.000 1.288 93 A HN 0.448 nan 8.150 nan 0.000 0.424 94 L N 1.236 122.601 121.223 0.236 0.000 2.372 94 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 94 L C -1.497 175.495 176.870 0.202 0.000 0.988 94 L CA -0.726 54.222 54.840 0.181 0.000 0.833 94 L CB 1.598 43.704 42.059 0.079 0.000 1.236 94 L HN 0.615 nan 8.230 nan 0.000 0.410 95 L N 3.426 124.781 121.223 0.220 0.000 2.309 95 L HA 0.701 5.041 4.340 -0.000 0.000 0.282 95 L C 0.213 177.168 176.870 0.142 0.000 1.036 95 L CA -0.122 54.840 54.840 0.203 0.000 0.806 95 L CB 1.683 43.847 42.059 0.174 0.000 1.220 95 L HN 0.598 nan 8.230 nan 0.000 0.429 96 A N 3.378 126.300 122.820 0.171 0.000 2.319 96 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 96 A C -1.157 176.465 177.584 0.063 0.000 1.152 96 A CA -0.575 51.516 52.037 0.091 0.000 0.783 96 A CB 1.463 20.513 19.000 0.084 0.000 1.184 96 A HN 0.460 nan 8.150 nan 0.000 0.474 97 V N 1.696 121.613 119.914 0.005 0.000 2.760 97 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 97 V C -0.378 175.729 176.094 0.021 0.000 1.077 97 V CA 0.299 62.581 62.300 -0.029 0.000 0.910 97 V CB 1.908 33.621 31.823 -0.182 0.000 1.008 97 V HN 1.701 nan 8.190 nan 0.000 0.424 98 A N 4.370 127.213 122.820 0.039 0.000 2.549 98 A HA 0.934 5.254 4.320 -0.000 0.000 0.297 98 A C -1.310 176.314 177.584 0.067 0.000 1.061 98 A CA -0.293 51.777 52.037 0.054 0.000 0.690 98 A CB 2.014 21.045 19.000 0.053 0.000 1.287 98 A HN 0.938 nan 8.150 nan 0.000 0.402 99 D N -0.564 119.869 120.400 0.055 0.000 2.989 99 D HA 0.233 4.873 4.640 -0.000 0.000 0.284 99 D C 0.429 176.737 176.300 0.013 0.000 1.212 99 D CA 0.232 54.262 54.000 0.049 0.000 1.055 99 D CB -0.108 40.713 40.800 0.035 0.000 1.351 99 D HN 0.528 nan 8.370 nan 0.000 0.611 100 E N -1.165 118.998 120.200 -0.060 0.000 2.489 100 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 100 E C 0.518 176.854 176.600 -0.441 0.000 1.057 100 E CA 0.432 56.651 56.400 -0.302 0.000 0.866 100 E CB -0.225 29.267 29.700 -0.346 0.000 0.916 100 E HN 0.328 nan 8.360 nan 0.000 0.500 101 T N 0.119 114.533 114.554 -0.234 0.000 3.040 101 T HA 0.425 4.775 4.350 -0.000 0.000 0.252 101 T C 0.365 174.983 174.700 -0.138 0.000 1.064 101 T CA 0.524 62.498 62.100 -0.210 0.000 1.110 101 T CB 0.677 69.428 68.868 -0.194 0.000 0.921 101 T HN 0.383 nan 8.240 nan 0.000 0.480 102 A N 0.329 123.098 122.820 -0.085 0.000 2.550 102 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 102 A C -1.137 176.448 177.584 0.002 0.000 1.001 102 A CA -0.878 51.139 52.037 -0.034 0.000 0.660 102 A CB 0.526 19.506 19.000 -0.033 0.000 1.308 102 A HN 0.088 nan 8.150 nan 0.000 0.426 103 S N -0.359 115.351 115.700 0.017 0.000 2.638 103 S HA 0.905 5.375 4.470 -0.000 0.000 0.298 103 S C -0.735 173.878 174.600 0.022 0.000 1.111 103 S CA -0.303 57.913 58.200 0.027 0.000 1.027 103 S CB 1.326 64.545 63.200 0.032 0.000 1.064 103 S HN 1.949 nan 8.310 nan 0.000 0.525 104 L N -1.252 119.983 121.223 0.021 0.000 2.789 104 L HA 0.562 4.902 4.340 -0.000 0.000 0.254 104 L C -1.416 175.460 176.870 0.010 0.000 0.952 104 L CA -0.960 53.890 54.840 0.016 0.000 0.942 104 L CB 0.296 42.369 42.059 0.023 0.000 1.502 104 L HN 0.414 nan 8.230 nan 0.000 0.425 105 I N 2.158 122.731 120.570 0.006 0.000 2.662 105 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 105 I C 0.047 176.164 176.117 0.000 0.000 1.046 105 I CA -0.287 61.016 61.300 0.004 0.000 1.361 105 I CB 0.940 38.934 38.000 -0.011 0.000 1.429 105 I HN 0.589 nan 8.210 nan 0.000 0.558 106 I N 3.234 123.813 120.570 0.016 0.000 2.571 106 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 106 I C -0.172 175.918 176.117 -0.044 0.000 1.115 106 I CA -0.316 61.000 61.300 0.026 0.000 1.045 106 I CB 2.416 40.484 38.000 0.112 0.000 1.238 106 I HN 0.730 nan 8.210 nan 0.000 0.424 107 T N 0.566 114.928 114.554 -0.322 0.000 2.865 107 T HA 0.442 4.792 4.350 -0.000 0.000 0.294 107 T C 0.937 174.775 174.700 -1.438 0.000 1.119 107 T CA -0.283 61.349 62.100 -0.780 0.000 1.007 107 T CB 1.787 70.399 68.868 -0.427 0.000 1.225 107 T HN 0.657 nan 8.240 nan 0.000 0.515 108 G N 0.082 107.707 108.800 -1.957 0.000 2.586 108 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 108 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 108 G C 0.774 175.213 174.900 -0.768 0.000 1.128 108 G CA 0.083 44.035 45.100 -1.913 0.000 0.774 108 G HN 0.867 nan 8.290 nan 0.000 0.543 109 N N 0.464 118.844 118.700 -0.533 0.000 2.322 109 N HA 0.249 4.989 4.740 -0.000 0.000 0.216 109 N C 1.198 176.576 175.510 -0.219 0.000 1.144 109 N CA 0.033 52.911 53.050 -0.287 0.000 0.830 109 N CB 0.313 38.672 38.487 -0.214 0.000 1.034 109 N HN 0.234 nan 8.380 nan 0.000 0.484 110 G N 1.838 110.489 108.800 -0.247 0.000 2.366 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.299 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.299 110 G C -0.777 174.061 174.900 -0.105 0.000 1.020 110 G CA 0.251 45.275 45.100 -0.127 0.000 1.026 110 G HN 0.366 nan 8.290 nan 0.000 0.512 111 D N -1.012 119.306 120.400 -0.136 0.000 2.498 111 D HA 0.613 5.253 4.640 -0.000 0.000 0.247 111 D C -0.336 175.921 176.300 -0.073 0.000 1.070 111 D CA -0.472 53.471 54.000 -0.096 0.000 0.842 111 D CB 2.071 42.803 40.800 -0.112 0.000 1.361 111 D HN 0.141 nan 8.370 nan 0.000 0.484 112 V N 3.915 123.808 119.914 -0.035 0.000 2.380 112 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 112 V C -0.227 175.863 176.094 -0.007 0.000 1.008 112 V CA -0.684 61.610 62.300 -0.010 0.000 0.823 112 V CB 1.306 33.140 31.823 0.019 0.000 1.053 112 V HN 0.391 nan 8.190 nan 0.000 0.446 113 V N 3.562 123.467 119.914 -0.016 0.000 2.567 113 V HA 0.446 4.566 4.120 -0.000 0.000 0.289 113 V C 0.127 176.220 176.094 -0.002 0.000 1.049 113 V CA -0.348 61.945 62.300 -0.012 0.000 0.969 113 V CB 1.684 33.493 31.823 -0.022 0.000 0.995 113 V HN 0.870 nan 8.190 nan 0.000 0.471 114 Q N 5.356 125.157 119.800 0.001 0.000 2.616 114 Q HA 0.352 4.692 4.340 -0.000 0.000 0.250 114 Q C -2.357 173.645 176.000 0.003 0.000 0.991 114 Q CA -1.585 54.221 55.803 0.006 0.000 0.707 114 Q CB 1.691 30.435 28.738 0.011 0.000 1.247 114 Q HN 0.680 nan 8.270 nan 0.000 0.491 115 P HA -0.112 nan 4.420 nan 0.000 0.273 115 P C 0.163 177.465 177.300 0.003 0.000 1.237 115 P CA 0.241 63.340 63.100 -0.001 0.000 0.813 115 P CB 0.928 32.627 31.700 -0.003 0.000 0.930 116 E N -0.066 120.135 120.200 0.003 0.000 2.187 116 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 116 E C 0.660 177.266 176.600 0.010 0.000 1.004 116 E CA 1.423 57.826 56.400 0.005 0.000 0.813 116 E CB -0.155 29.547 29.700 0.004 0.000 0.736 116 E HN 0.409 nan 8.360 nan 0.000 0.468 117 N N -0.197 118.511 118.700 0.012 0.000 2.475 117 N HA 0.015 4.755 4.740 -0.000 0.000 0.272 117 N C -1.078 174.447 175.510 0.024 0.000 1.482 117 N CA 0.147 53.208 53.050 0.019 0.000 0.863 117 N CB 1.180 39.679 38.487 0.019 0.000 1.400 117 N HN -0.046 nan 8.380 nan 0.000 0.489 118 D N 0.507 120.919 120.400 0.020 0.000 3.041 118 D HA -0.177 4.463 4.640 -0.000 0.000 0.220 118 D C -0.094 176.219 176.300 0.022 0.000 1.157 118 D CA 0.503 54.517 54.000 0.024 0.000 0.876 118 D CB -1.099 39.723 40.800 0.037 0.000 1.107 118 D HN 0.268 nan 8.370 nan 0.000 0.422 119 L N 1.398 122.629 121.223 0.014 0.000 2.295 119 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 119 L C -0.085 176.786 176.870 0.002 0.000 1.079 119 L CA 0.011 54.856 54.840 0.009 0.000 0.830 119 L CB 0.279 42.342 42.059 0.006 0.000 1.200 119 L HN 0.016 nan 8.230 nan 0.000 0.438 120 I N 4.942 125.513 120.570 0.001 0.000 2.441 120 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 120 I C -0.154 175.954 176.117 -0.014 0.000 0.994 120 I CA -0.723 60.574 61.300 -0.005 0.000 1.144 120 I CB 1.826 39.828 38.000 0.004 0.000 1.314 120 I HN 0.723 nan 8.210 nan 0.000 0.445 121 A N 8.110 130.915 122.820 -0.025 0.000 2.611 121 A HA 0.688 5.008 4.320 -0.000 0.000 0.282 121 A C -0.806 176.747 177.584 -0.051 0.000 1.114 121 A CA -0.405 51.609 52.037 -0.040 0.000 0.800 121 A CB 0.674 19.645 19.000 -0.048 0.000 1.325 121 A HN 0.710 nan 8.150 nan 0.000 0.411 122 I N -0.512 120.032 120.570 -0.043 0.000 3.002 122 I HA 1.004 5.174 4.170 -0.000 0.000 0.310 122 I C 0.300 176.388 176.117 -0.049 0.000 1.087 122 I CA -0.507 60.767 61.300 -0.044 0.000 1.017 122 I CB 2.343 40.332 38.000 -0.019 0.000 1.226 122 I HN 1.708 nan 8.210 nan 0.000 0.443 123 G N 2.464 111.234 108.800 -0.051 0.000 2.619 123 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 123 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 123 G C 0.307 175.174 174.900 -0.055 0.000 1.256 123 G CA -0.073 44.999 45.100 -0.047 0.000 0.826 123 G HN 1.530 nan 8.290 nan 0.000 0.619 124 S N -0.753 114.931 115.700 -0.028 0.000 2.392 124 S HA -0.046 4.424 4.470 -0.000 0.000 0.232 124 S C 2.345 176.951 174.600 0.009 0.000 1.041 124 S CA 2.344 60.551 58.200 0.013 0.000 1.026 124 S CB -0.370 62.882 63.200 0.086 0.000 0.845 124 S HN 2.272 nan 8.310 nan 0.000 0.465 125 G N 0.156 108.975 108.800 0.031 0.000 3.042 125 G HA2 0.420 4.380 3.960 -0.000 0.000 0.212 125 G HA3 0.420 4.380 3.960 -0.000 0.000 0.212 125 G C 1.191 175.978 174.900 -0.188 0.000 1.166 125 G CA 0.267 45.392 45.100 0.043 0.000 0.767 125 G HN 0.637 nan 8.290 nan 0.000 0.546 126 G N 2.138 110.826 108.800 -0.187 0.000 2.599 126 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 126 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 126 G C 0.055 174.810 174.900 -0.241 0.000 1.193 126 G CA 1.361 46.358 45.100 -0.172 0.000 0.778 126 G HN 0.396 nan 8.290 nan 0.000 0.589 127 P HA -0.137 nan 4.420 nan 0.000 0.215 127 P C 1.314 178.465 177.300 -0.247 0.000 1.157 127 P CA 1.367 64.260 63.100 -0.345 0.000 0.868 127 P CB -0.193 31.256 31.700 -0.419 0.000 0.788 128 Y N -0.019 120.287 120.300 0.010 0.000 2.207 128 Y HA -0.119 4.431 4.550 -0.000 0.000 0.287 128 Y C 2.576 178.480 175.900 0.007 0.000 1.156 128 Y CA 0.577 58.683 58.100 0.010 0.000 1.182 128 Y CB -2.082 36.386 38.460 0.014 0.000 0.979 128 Y HN -0.084 nan 8.280 nan 0.000 0.521 129 A N 0.124 122.986 122.820 0.070 0.000 1.877 129 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 129 A C 2.313 179.906 177.584 0.016 0.000 1.186 129 A CA 1.843 53.903 52.037 0.039 0.000 0.620 129 A CB -0.983 18.018 19.000 0.001 0.000 0.822 129 A HN 0.536 nan 8.150 nan 0.000 0.443 130 Q N -0.445 119.346 119.800 -0.014 0.000 2.014 130 Q HA -0.213 4.127 4.340 -0.000 0.000 0.207 130 Q C 2.237 178.243 176.000 0.010 0.000 0.993 130 Q CA 2.121 57.916 55.803 -0.012 0.000 0.850 130 Q CB -0.440 28.278 28.738 -0.033 0.000 0.916 130 Q HN 0.588 nan 8.270 nan 0.000 0.417 131 A N 0.847 123.682 122.820 0.025 0.000 1.896 131 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 131 A C 2.310 179.918 177.584 0.041 0.000 1.206 131 A CA 2.524 54.586 52.037 0.042 0.000 0.647 131 A CB -1.353 17.694 19.000 0.077 0.000 0.828 131 A HN 0.638 nan 8.150 nan 0.000 0.455 132 A N -0.612 122.238 122.820 0.050 0.000 1.873 132 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 132 A C 2.555 180.155 177.584 0.027 0.000 1.186 132 A CA 2.215 54.277 52.037 0.042 0.000 0.616 132 A CB -1.155 17.876 19.000 0.052 0.000 0.823 132 A HN 1.251 nan 8.150 nan 0.000 0.442 133 A N -0.350 122.483 122.820 0.021 0.000 1.940 133 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 133 A C 2.184 179.775 177.584 0.012 0.000 1.176 133 A CA 2.227 54.271 52.037 0.012 0.000 0.631 133 A CB -0.439 18.564 19.000 0.005 0.000 0.814 133 A HN 0.483 nan 8.150 nan 0.000 0.446 134 R N -0.115 120.393 120.500 0.013 0.000 2.066 134 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 134 R C 2.283 178.592 176.300 0.014 0.000 1.131 134 R CA 1.826 57.934 56.100 0.012 0.000 0.955 134 R CB -0.809 29.499 30.300 0.012 0.000 0.851 134 R HN 0.393 nan 8.270 nan 0.000 0.432 135 A N 0.432 123.262 122.820 0.017 0.000 1.865 135 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 135 A C 2.006 179.598 177.584 0.013 0.000 1.191 135 A CA 1.563 53.609 52.037 0.016 0.000 0.623 135 A CB -0.792 18.220 19.000 0.019 0.000 0.826 135 A HN 0.292 nan 8.150 nan 0.000 0.444 136 L N -0.900 120.331 121.223 0.013 0.000 2.017 136 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 136 L C 2.396 179.271 176.870 0.009 0.000 1.073 136 L CA 1.751 56.597 54.840 0.010 0.000 0.745 136 L CB -0.854 41.212 42.059 0.010 0.000 0.894 136 L HN 0.495 nan 8.230 nan 0.000 0.432 137 L N -1.036 120.193 121.223 0.009 0.000 2.549 137 L HA -0.149 4.191 4.340 -0.000 0.000 0.230 137 L C 1.293 178.170 176.870 0.010 0.000 1.162 137 L CA 1.036 55.882 54.840 0.010 0.000 0.834 137 L CB -0.069 41.997 42.059 0.011 0.000 0.947 137 L HN 0.358 nan 8.230 nan 0.000 0.452 138 E N -1.210 118.996 120.200 0.010 0.000 2.714 138 E HA 0.166 4.516 4.350 -0.000 0.000 0.219 138 E C -0.088 176.517 176.600 0.009 0.000 0.979 138 E CA -0.098 56.308 56.400 0.010 0.000 1.092 138 E CB 0.500 30.206 29.700 0.010 0.000 1.049 138 E HN 0.404 nan 8.360 nan 0.000 0.487 139 N N 0.532 119.237 118.700 0.008 0.000 2.073 139 N HA 0.018 4.758 4.740 -0.000 0.000 0.227 139 N C -0.544 174.970 175.510 0.006 0.000 1.367 139 N CA 0.334 53.388 53.050 0.007 0.000 0.775 139 N CB 1.714 40.205 38.487 0.008 0.000 1.234 139 N HN 0.108 nan 8.380 nan 0.000 0.512 140 T N -2.411 112.147 114.554 0.005 0.000 2.853 140 T HA 0.338 4.688 4.350 -0.000 0.000 0.311 140 T C -0.294 174.408 174.700 0.003 0.000 1.307 140 T CA -0.494 61.608 62.100 0.003 0.000 1.019 140 T CB 2.333 71.203 68.868 0.002 0.000 1.264 140 T HN -0.266 nan 8.240 nan 0.000 0.497 141 E N 1.152 121.352 120.200 0.000 0.000 2.444 141 E HA 0.273 4.623 4.350 -0.000 0.000 0.191 141 E C 0.644 177.241 176.600 -0.005 0.000 1.041 141 E CA -0.205 56.195 56.400 -0.000 0.000 0.883 141 E CB -0.134 29.566 29.700 -0.000 0.000 1.024 141 E HN 0.586 nan 8.360 nan 0.000 0.470 142 L N 1.644 122.863 121.223 -0.007 0.000 2.492 142 L HA -0.046 4.294 4.340 -0.000 0.000 0.280 142 L C 1.129 177.987 176.870 -0.021 0.000 1.240 142 L CA 0.184 55.016 54.840 -0.015 0.000 0.831 142 L CB 0.094 42.147 42.059 -0.011 0.000 1.100 142 L HN 0.038 nan 8.230 nan 0.000 0.505 143 S N 0.714 116.390 115.700 -0.040 0.000 2.672 143 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 143 S C 0.919 175.491 174.600 -0.046 0.000 1.207 143 S CA -0.336 57.830 58.200 -0.058 0.000 1.002 143 S CB 1.630 64.755 63.200 -0.126 0.000 0.998 143 S HN 0.698 nan 8.310 nan 0.000 0.542 144 A N 1.881 124.679 122.820 -0.037 0.000 1.859 144 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 144 A C 2.257 179.821 177.584 -0.034 0.000 1.209 144 A CA 2.202 54.229 52.037 -0.017 0.000 0.639 144 A CB -1.272 17.735 19.000 0.012 0.000 0.835 144 A HN 0.993 nan 8.150 nan 0.000 0.450 145 R N -0.250 120.214 120.500 -0.059 0.000 2.096 145 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 145 R C 2.084 178.357 176.300 -0.045 0.000 1.139 145 R CA 2.147 58.213 56.100 -0.057 0.000 0.952 145 R CB -0.411 29.841 30.300 -0.080 0.000 0.854 145 R HN 0.703 nan 8.270 nan 0.000 0.436 146 E N 0.105 120.277 120.200 -0.047 0.000 2.077 146 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 146 E C 2.051 178.641 176.600 -0.016 0.000 0.989 146 E CA 1.725 58.108 56.400 -0.029 0.000 0.800 146 E CB -0.067 29.614 29.700 -0.032 0.000 0.746 146 E HN 0.441 nan 8.360 nan 0.000 0.452 147 I N 0.652 121.211 120.570 -0.018 0.000 2.163 147 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 147 I C 2.565 178.673 176.117 -0.015 0.000 1.081 147 I CA 0.877 62.172 61.300 -0.009 0.000 1.353 147 I CB -0.441 37.555 38.000 -0.006 0.000 1.054 147 I HN 0.109 nan 8.210 nan 0.000 0.407 148 A N 0.539 123.342 122.820 -0.027 0.000 1.884 148 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 148 A C 2.288 179.826 177.584 -0.077 0.000 1.197 148 A CA 1.920 53.927 52.037 -0.050 0.000 0.637 148 A CB -0.671 18.297 19.000 -0.055 0.000 0.827 148 A HN 0.406 nan 8.150 nan 0.000 0.450 149 E N -0.181 119.983 120.200 -0.061 0.000 2.023 149 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 149 E C 2.119 178.738 176.600 0.031 0.000 1.003 149 E CA 1.608 57.984 56.400 -0.039 0.000 0.809 149 E CB -0.330 29.387 29.700 0.029 0.000 0.755 149 E HN 0.660 nan 8.360 nan 0.000 0.449 150 K N 0.397 120.818 120.400 0.036 0.000 2.103 150 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 150 K C 2.151 178.784 176.600 0.054 0.000 1.048 150 K CA 1.254 57.573 56.287 0.053 0.000 0.930 150 K CB -0.166 32.353 32.500 0.032 0.000 0.716 150 K HN 0.062 nan 8.250 nan 0.000 0.444 151 A N 1.649 124.484 122.820 0.026 0.000 1.845 151 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 151 A C 2.135 179.738 177.584 0.032 0.000 1.195 151 A CA 1.134 53.187 52.037 0.027 0.000 0.616 151 A CB -0.802 18.202 19.000 0.006 0.000 0.832 151 A HN 0.257 nan 8.150 nan 0.000 0.443 152 L N -0.486 120.726 121.223 -0.018 0.000 2.051 152 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 152 L C 2.039 178.954 176.870 0.076 0.000 1.076 152 L CA 2.163 56.975 54.840 -0.046 0.000 0.758 152 L CB -0.497 41.384 42.059 -0.298 0.000 0.890 152 L HN 0.396 nan 8.230 nan 0.000 0.433 153 D N -0.295 120.214 120.400 0.181 0.000 2.144 153 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 153 D C 2.193 178.613 176.300 0.199 0.000 0.984 153 D CA 1.014 55.178 54.000 0.273 0.000 0.834 153 D CB 0.014 40.990 40.800 0.294 0.000 0.955 153 D HN 0.259 nan 8.370 nan 0.000 0.465 154 I N 1.263 121.913 120.570 0.133 0.000 2.226 154 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 154 I C 2.493 178.671 176.117 0.102 0.000 1.100 154 I CA 0.651 62.016 61.300 0.107 0.000 1.374 154 I CB -1.319 36.731 38.000 0.084 0.000 1.057 154 I HN -0.123 nan 8.210 nan 0.000 0.413 155 A N 0.989 123.875 122.820 0.110 0.000 1.883 155 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 155 A C 2.496 180.127 177.584 0.078 0.000 1.186 155 A CA 2.065 54.191 52.037 0.149 0.000 0.624 155 A CB -1.423 17.650 19.000 0.121 0.000 0.822 155 A HN 0.438 nan 8.150 nan 0.000 0.444 156 G N -0.798 107.986 108.800 -0.027 0.000 2.448 156 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 156 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 156 G C 1.070 175.940 174.900 -0.051 0.000 1.127 156 G CA 1.204 46.168 45.100 -0.226 0.000 0.766 156 G HN 0.478 nan 8.290 nan 0.000 0.552 157 D N 0.226 120.688 120.400 0.104 0.000 2.194 157 D HA 0.000 4.640 4.640 -0.000 0.000 0.204 157 D C 2.499 178.802 176.300 0.005 0.000 0.964 157 D CA 0.210 54.286 54.000 0.128 0.000 0.846 157 D CB 0.148 41.021 40.800 0.122 0.000 0.962 157 D HN 0.241 nan 8.370 nan 0.000 0.490 158 I N 0.369 120.903 120.570 -0.060 0.000 2.270 158 I HA -0.058 4.112 4.170 -0.000 0.000 0.239 158 I C 1.263 177.240 176.117 -0.234 0.000 1.080 158 I CA 0.270 61.437 61.300 -0.223 0.000 1.383 158 I CB -0.905 36.827 38.000 -0.448 0.000 1.097 158 I HN 0.024 nan 8.210 nan 0.000 0.420 159 C N 3.859 123.098 119.300 -0.102 0.000 2.555 159 C HA 0.173 4.633 4.460 -0.000 0.000 0.385 159 C C 2.127 177.111 174.990 -0.011 0.000 1.296 159 C CA -0.679 58.366 59.018 0.045 0.000 1.757 159 C CB -0.902 27.015 27.740 0.295 0.000 2.445 159 C HN 0.271 nan 8.230 nan 0.000 0.571 160 I N 5.113 125.616 120.570 -0.111 0.000 2.800 160 I HA -0.109 4.061 4.170 -0.000 0.000 0.266 160 I C 0.862 176.770 176.117 -0.348 0.000 1.249 160 I CA 1.710 62.851 61.300 -0.264 0.000 1.458 160 I CB -0.656 37.099 38.000 -0.408 0.000 1.093 160 I HN 0.771 nan 8.210 nan 0.000 0.466 161 Y N -0.390 119.932 120.300 0.036 0.000 2.584 161 Y HA 0.202 4.752 4.550 -0.000 0.000 0.254 161 Y C 0.626 176.537 175.900 0.019 0.000 1.177 161 Y CA -0.298 57.819 58.100 0.027 0.000 1.216 161 Y CB 0.270 38.749 38.460 0.032 0.000 1.172 161 Y HN -0.138 nan 8.280 nan 0.000 0.529 162 T N 1.676 116.294 114.554 0.108 0.000 2.841 162 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 162 T C -0.212 174.469 174.700 -0.033 0.000 0.991 162 T CA -0.935 61.195 62.100 0.051 0.000 0.966 162 T CB 1.099 69.995 68.868 0.047 0.000 0.962 162 T HN 0.236 nan 8.240 nan 0.000 0.438 163 N N 1.173 119.864 118.700 -0.015 0.000 2.593 163 N HA 0.273 5.013 4.740 -0.000 0.000 0.304 163 N C -0.018 175.387 175.510 -0.174 0.000 1.296 163 N CA -0.587 52.445 53.050 -0.030 0.000 0.950 163 N CB 0.179 38.715 38.487 0.082 0.000 1.127 163 N HN 0.527 nan 8.380 nan 0.000 0.587 164 H N -2.491 116.620 119.070 0.069 0.000 2.505 164 H HA 0.302 4.858 4.556 -0.000 0.000 0.286 164 H C -1.024 174.193 175.328 -0.184 0.000 1.072 164 H CA -0.615 55.400 56.048 -0.056 0.000 1.141 164 H CB -0.371 29.336 29.762 -0.091 0.000 1.550 164 H HN 0.410 nan 8.280 nan 0.000 0.547 165 F N 2.293 122.223 119.950 -0.033 0.000 2.427 165 F HA 0.269 4.796 4.527 -0.000 0.000 0.352 165 F C -0.256 175.611 175.800 0.111 0.000 1.100 165 F CA -0.498 57.491 58.000 -0.018 0.000 1.191 165 F CB 0.336 39.354 39.000 0.031 0.000 1.128 165 F HN 0.145 nan 8.300 nan 0.000 0.533 166 H N 2.689 121.407 119.070 -0.586 0.000 2.710 166 H HA 0.574 5.130 4.556 -0.000 0.000 0.361 166 H C -0.764 174.298 175.328 -0.443 0.000 1.175 166 H CA -1.547 54.300 56.048 -0.334 0.000 1.206 166 H CB 1.946 31.594 29.762 -0.190 0.000 1.750 166 H HN 0.511 nan 8.280 nan 0.000 0.553 167 T N 2.325 116.871 114.554 -0.013 0.000 3.335 167 T HA 0.423 4.773 4.350 -0.000 0.000 0.321 167 T C -0.253 174.453 174.700 0.010 0.000 0.960 167 T CA -0.498 61.610 62.100 0.013 0.000 1.034 167 T CB 0.300 69.251 68.868 0.138 0.000 1.040 167 T HN 0.318 nan 8.240 nan 0.000 0.454 168 I N 2.589 123.157 120.570 -0.003 0.000 2.406 168 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 168 I C -0.275 175.849 176.117 0.011 0.000 0.999 168 I CA -0.986 60.309 61.300 -0.008 0.000 1.124 168 I CB 1.824 39.809 38.000 -0.024 0.000 1.289 168 I HN 0.310 nan 8.210 nan 0.000 0.441 169 E N 5.314 125.525 120.200 0.017 0.000 2.187 169 E HA 0.458 4.808 4.350 -0.000 0.000 0.268 169 E C -1.062 175.553 176.600 0.025 0.000 0.896 169 E CA -0.481 55.934 56.400 0.025 0.000 0.766 169 E CB 2.811 32.529 29.700 0.031 0.000 1.142 169 E HN 0.551 nan 8.360 nan 0.000 0.408 170 E N 1.815 122.034 120.200 0.031 0.000 2.281 170 E HA 0.582 4.932 4.350 -0.000 0.000 0.262 170 E C -1.338 175.297 176.600 0.059 0.000 0.933 170 E CA -0.951 55.475 56.400 0.044 0.000 0.809 170 E CB 1.451 31.174 29.700 0.039 0.000 1.242 170 E HN 0.107 nan 8.360 nan 0.000 0.418 171 L N 1.692 122.962 121.223 0.078 0.000 2.491 171 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 171 L C -1.537 175.368 176.870 0.058 0.000 0.971 171 L CA -0.088 54.803 54.840 0.085 0.000 0.857 171 L CB 1.938 44.067 42.059 0.116 0.000 1.226 171 L HN 0.344 nan 8.230 nan 0.000 0.408 172 S N 3.809 119.517 115.700 0.014 0.000 2.429 172 S HA 0.432 4.902 4.470 -0.000 0.000 0.302 172 S C -0.126 174.409 174.600 -0.108 0.000 1.115 172 S CA -0.279 57.825 58.200 -0.160 0.000 1.095 172 S CB 0.633 63.769 63.200 -0.106 0.000 0.987 172 S HN 0.644 nan 8.310 nan 0.000 0.474 173 Y N 1.374 121.588 120.300 -0.144 0.000 2.441 173 Y HA 0.470 5.020 4.550 -0.000 0.000 0.266 173 Y C 0.267 176.098 175.900 -0.115 0.000 1.093 173 Y CA -0.927 57.114 58.100 -0.097 0.000 1.246 173 Y CB -0.709 37.713 38.460 -0.063 0.000 1.262 173 Y HN 0.425 nan 8.280 nan 0.000 0.518 174 K N 0.000 120.144 120.400 -0.427 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 174 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543