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 1hoc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.562 174.900 -0.564 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 P HA 0.358 nan 4.420 nan 0.000 0.271 2 P C -0.718 176.044 177.300 -0.896 0.000 1.218 2 P CA 0.031 62.823 63.100 -0.514 0.000 0.780 2 P CB 0.821 32.391 31.700 -0.218 0.000 0.901 3 H N -0.917 118.097 119.070 -0.094 0.000 2.977 3 H HA 0.649 5.205 4.556 0.000 0.000 0.350 3 H C -0.218 175.097 175.328 -0.021 0.000 1.238 3 H CA -0.593 55.402 56.048 -0.089 0.000 1.124 3 H CB 1.939 31.580 29.762 -0.202 0.000 1.866 3 H HN 0.540 nan 8.280 nan 0.000 0.550 4 S N 0.468 116.274 115.700 0.177 0.000 2.596 4 S HA 0.652 5.122 4.470 0.000 0.000 0.270 4 S C -0.892 173.828 174.600 0.199 0.000 1.155 4 S CA -0.952 57.349 58.200 0.169 0.000 0.827 4 S CB 2.791 66.083 63.200 0.153 0.000 1.130 4 S HN 0.627 nan 8.310 nan 0.000 0.467 5 M N 1.801 121.549 119.600 0.247 0.000 2.324 5 M HA 0.638 5.118 4.480 0.000 0.000 0.288 5 M C -1.937 174.589 176.300 0.377 0.000 1.097 5 M CA -0.347 55.149 55.300 0.326 0.000 0.928 5 M CB 1.719 34.542 32.600 0.372 0.000 1.648 5 M HN 0.809 nan 8.290 nan 0.000 0.460 6 R N 3.463 124.200 120.500 0.395 0.000 2.621 6 R HA 0.445 4.785 4.340 0.000 0.000 0.284 6 R C -2.192 174.271 176.300 0.271 0.000 0.998 6 R CA -0.547 55.788 56.100 0.391 0.000 0.895 6 R CB 1.919 32.504 30.300 0.476 0.000 1.195 6 R HN 0.739 nan 8.270 nan 0.000 0.450 7 Y N 1.718 122.227 120.300 0.348 0.000 2.328 7 Y HA 0.418 4.968 4.550 0.000 0.000 0.333 7 Y C -0.297 175.704 175.900 0.168 0.000 0.958 7 Y CA -0.547 57.726 58.100 0.288 0.000 1.167 7 Y CB 1.290 39.859 38.460 0.181 0.000 1.151 7 Y HN 0.373 nan 8.280 nan 0.000 0.470 8 F N 3.093 123.131 119.950 0.147 0.000 2.293 8 F HA 0.347 4.875 4.527 0.000 0.000 0.370 8 F C 0.152 175.993 175.800 0.069 0.000 1.090 8 F CA -1.089 56.956 58.000 0.074 0.000 1.133 8 F CB 0.611 39.623 39.000 0.019 0.000 1.360 8 F HN 0.398 nan 8.300 nan 0.000 0.489 9 E N 1.623 121.902 120.200 0.132 0.000 2.242 9 E HA 0.660 5.010 4.350 0.000 0.000 0.275 9 E C -0.692 175.936 176.600 0.047 0.000 1.002 9 E CA -0.777 55.680 56.400 0.095 0.000 0.841 9 E CB 1.919 31.724 29.700 0.175 0.000 1.109 9 E HN 0.295 nan 8.360 nan 0.000 0.394 10 T N 0.980 115.514 114.554 -0.033 0.000 3.293 10 T HA 0.439 4.789 4.350 0.000 0.000 0.320 10 T C -0.982 173.730 174.700 0.019 0.000 0.995 10 T CA -0.686 61.426 62.100 0.020 0.000 1.041 10 T CB 1.351 70.250 68.868 0.053 0.000 1.058 10 T HN 0.573 nan 8.240 nan 0.000 0.453 11 A N 2.342 125.193 122.820 0.052 0.000 2.306 11 A HA 0.962 5.282 4.320 0.000 0.000 0.330 11 A C -0.634 177.048 177.584 0.164 0.000 1.146 11 A CA -0.766 51.351 52.037 0.133 0.000 0.827 11 A CB 1.350 20.483 19.000 0.221 0.000 1.178 11 A HN 0.742 nan 8.150 nan 0.000 0.490 12 V N 1.273 121.275 119.914 0.146 0.000 2.752 12 V HA 0.501 4.621 4.120 0.000 0.000 0.302 12 V C -0.520 175.641 176.094 0.112 0.000 1.133 12 V CA -0.321 62.051 62.300 0.120 0.000 0.919 12 V CB 2.395 34.264 31.823 0.078 0.000 1.026 12 V HN 1.020 nan 8.190 nan 0.000 0.429 13 S N 5.880 121.651 115.700 0.119 0.000 2.509 13 S HA 0.808 5.279 4.470 0.000 0.000 0.297 13 S C -0.448 174.194 174.600 0.069 0.000 1.118 13 S CA -0.640 57.626 58.200 0.110 0.000 1.074 13 S CB 1.796 65.090 63.200 0.156 0.000 1.038 13 S HN 0.758 nan 8.310 nan 0.000 0.498 14 R N 1.190 121.723 120.500 0.056 0.000 2.774 14 R HA 0.571 4.911 4.340 0.000 0.000 0.272 14 R C -2.894 173.429 176.300 0.038 0.000 1.000 14 R CA -1.834 54.284 56.100 0.029 0.000 0.906 14 R CB 1.506 31.816 30.300 0.016 0.000 1.227 14 R HN 0.373 nan 8.270 nan 0.000 0.468 15 P HA 0.215 nan 4.420 nan 0.000 0.279 15 P C -0.101 177.215 177.300 0.026 0.000 1.276 15 P CA 0.173 63.293 63.100 0.033 0.000 0.801 15 P CB 0.797 32.513 31.700 0.026 0.000 1.127 16 G N -0.349 108.466 108.800 0.025 0.000 2.155 16 G HA2 -0.182 3.779 3.960 0.000 0.000 0.257 16 G HA3 -0.182 3.779 3.960 0.000 0.000 0.257 16 G C -0.224 174.688 174.900 0.021 0.000 0.983 16 G CA 0.483 45.595 45.100 0.020 0.000 0.676 16 G HN 0.663 nan 8.290 nan 0.000 0.528 17 L N -3.730 117.510 121.223 0.027 0.000 2.595 17 L HA 0.672 5.012 4.340 0.000 0.000 0.259 17 L C -0.380 176.511 176.870 0.036 0.000 1.033 17 L CA -1.085 53.773 54.840 0.030 0.000 0.901 17 L CB 1.616 43.694 42.059 0.031 0.000 1.151 17 L HN -0.094 nan 8.230 nan 0.000 0.453 18 E N 2.940 123.159 120.200 0.033 0.000 1.814 18 E HA 0.313 4.663 4.350 0.000 0.000 0.264 18 E C -0.884 175.740 176.600 0.040 0.000 1.179 18 E CA 0.305 56.725 56.400 0.034 0.000 0.972 18 E CB 0.514 30.229 29.700 0.025 0.000 1.077 18 E HN 0.681 nan 8.360 nan 0.000 0.417 19 E N 2.992 123.223 120.200 0.051 0.000 4.101 19 E HA 0.129 4.479 4.350 0.000 0.000 0.390 19 E C -2.760 173.886 176.600 0.076 0.000 1.063 19 E CA -0.714 55.724 56.400 0.065 0.000 0.740 19 E CB 0.369 30.105 29.700 0.060 0.000 1.257 19 E HN 0.213 nan 8.360 nan 0.000 0.535 20 P HA 0.294 nan 4.420 nan 0.000 0.286 20 P C -0.707 176.667 177.300 0.122 0.000 1.293 20 P CA -0.566 62.599 63.100 0.108 0.000 0.770 20 P CB 0.554 32.334 31.700 0.133 0.000 1.206 21 R N 0.459 121.032 120.500 0.121 0.000 2.265 21 R HA 0.304 4.644 4.340 0.000 0.000 0.328 21 R C -1.222 175.185 176.300 0.179 0.000 0.969 21 R CA -0.573 55.599 56.100 0.120 0.000 0.832 21 R CB 0.115 30.453 30.300 0.064 0.000 1.139 21 R HN 0.473 nan 8.270 nan 0.000 0.457 22 Y N 5.595 125.929 120.300 0.056 0.000 2.387 22 Y HA 0.548 5.099 4.550 0.000 0.000 0.336 22 Y C -0.958 174.992 175.900 0.083 0.000 1.067 22 Y CA -0.954 57.166 58.100 0.034 0.000 1.114 22 Y CB 1.009 39.509 38.460 0.067 0.000 1.208 22 Y HN 0.473 nan 8.280 nan 0.000 0.458 23 I N 5.163 125.365 120.570 -0.613 0.000 2.571 23 I HA 0.192 4.362 4.170 0.000 0.000 0.286 23 I C -0.844 174.933 176.117 -0.566 0.000 1.134 23 I CA -0.557 60.437 61.300 -0.509 0.000 1.052 23 I CB 1.890 39.767 38.000 -0.205 0.000 1.237 23 I HN 0.561 nan 8.210 nan 0.000 0.435 24 S N 4.791 120.169 115.700 -0.536 0.000 2.651 24 S HA 0.853 5.323 4.470 0.000 0.000 0.291 24 S C -0.860 173.660 174.600 -0.133 0.000 1.141 24 S CA -0.362 57.718 58.200 -0.200 0.000 1.027 24 S CB 1.579 64.790 63.200 0.018 0.000 1.043 24 S HN 0.358 nan 8.310 nan 0.000 0.530 25 V N 2.675 122.598 119.914 0.016 0.000 2.653 25 V HA 0.542 4.663 4.120 0.000 0.000 0.298 25 V C 0.492 176.545 176.094 -0.067 0.000 1.097 25 V CA -0.588 61.676 62.300 -0.059 0.000 0.908 25 V CB 1.457 33.311 31.823 0.052 0.000 1.024 25 V HN 1.023 nan 8.190 nan 0.000 0.435 26 G N 2.783 111.309 108.800 -0.457 0.000 2.451 26 G HA2 0.675 4.635 3.960 0.000 0.000 0.303 26 G HA3 0.675 4.635 3.960 0.000 0.000 0.303 26 G C -1.721 172.955 174.900 -0.373 0.000 1.166 26 G CA -0.290 44.325 45.100 -0.809 0.000 0.884 26 G HN 0.498 nan 8.290 nan 0.000 0.514 27 Y N -0.316 120.031 120.300 0.078 0.000 2.442 27 Y HA 0.339 4.889 4.550 0.000 0.000 0.330 27 Y C 0.469 176.628 175.900 0.432 0.000 1.100 27 Y CA -0.771 57.535 58.100 0.343 0.000 1.034 27 Y CB 1.783 40.313 38.460 0.117 0.000 1.285 27 Y HN 0.393 nan 8.280 nan 0.000 0.440 28 V N 0.207 120.366 119.914 0.407 0.000 4.522 28 V HA 0.128 4.248 4.120 0.000 0.000 0.153 28 V C -0.101 176.122 176.094 0.216 0.000 1.321 28 V CA -0.211 62.168 62.300 0.132 0.000 1.373 28 V CB 0.064 31.842 31.823 -0.074 0.000 1.448 28 V HN 0.595 nan 8.190 nan 0.000 0.403 29 D N 0.490 120.994 120.400 0.175 0.000 2.341 29 D HA 0.158 4.798 4.640 0.000 0.000 0.245 29 D C 0.695 177.187 176.300 0.320 0.000 1.106 29 D CA 0.190 54.335 54.000 0.242 0.000 0.905 29 D CB -0.286 40.690 40.800 0.293 0.000 1.202 29 D HN 0.498 nan 8.370 nan 0.000 0.426 30 N N 0.546 119.428 118.700 0.303 0.000 2.139 30 N HA -0.260 4.481 4.740 0.000 0.000 0.233 30 N C -0.186 175.613 175.510 0.481 0.000 1.321 30 N CA 0.964 54.227 53.050 0.356 0.000 0.801 30 N CB -0.176 38.496 38.487 0.309 0.000 1.254 30 N HN 0.189 nan 8.380 nan 0.000 0.625 31 K N 1.135 121.793 120.400 0.430 0.000 2.426 31 K HA 0.216 4.536 4.320 0.000 0.000 0.254 31 K C -0.386 176.261 176.600 0.078 0.000 0.936 31 K CA -0.437 56.003 56.287 0.255 0.000 0.801 31 K CB 2.004 34.642 32.500 0.230 0.000 1.139 31 K HN 0.127 nan 8.250 nan 0.000 0.424 32 E N 1.796 121.787 120.200 -0.347 0.000 2.422 32 E HA -0.011 4.339 4.350 0.000 0.000 0.260 32 E C -0.088 176.434 176.600 -0.131 0.000 1.108 32 E CA 0.345 56.319 56.400 -0.711 0.000 0.943 32 E CB 0.346 29.571 29.700 -0.791 0.000 0.961 32 E HN 0.511 nan 8.360 nan 0.000 0.443 33 F N 1.534 121.284 119.950 -0.333 0.000 3.064 33 F HA 0.254 4.781 4.527 0.000 0.000 0.384 33 F C -1.073 174.628 175.800 -0.166 0.000 1.083 33 F CA -0.144 57.704 58.000 -0.254 0.000 1.037 33 F CB 0.124 38.972 39.000 -0.253 0.000 1.322 33 F HN 0.213 nan 8.300 nan 0.000 0.535 34 V N -0.664 118.840 119.914 -0.685 0.000 3.242 34 V HA 0.784 4.904 4.120 0.000 0.000 0.298 34 V C -1.141 174.740 176.094 -0.355 0.000 1.352 34 V CA -1.128 60.973 62.300 -0.331 0.000 1.052 34 V CB 1.976 33.714 31.823 -0.141 0.000 1.101 34 V HN 0.556 nan 8.190 nan 0.000 0.446 35 R N 1.285 121.587 120.500 -0.330 0.000 2.644 35 R HA 0.627 4.967 4.340 0.000 0.000 0.257 35 R C -2.758 173.250 176.300 -0.486 0.000 1.082 35 R CA -0.452 55.398 56.100 -0.416 0.000 0.927 35 R CB 2.207 32.333 30.300 -0.290 0.000 1.258 35 R HN 0.956 nan 8.270 nan 0.000 0.459 36 F N 2.974 122.515 119.950 -0.682 0.000 2.565 36 F HA 0.538 5.065 4.527 0.000 0.000 0.313 36 F C -1.454 174.114 175.800 -0.386 0.000 1.091 36 F CA -0.479 57.199 58.000 -0.535 0.000 0.915 36 F CB 2.050 40.681 39.000 -0.615 0.000 1.208 36 F HN 0.468 nan 8.300 nan 0.000 0.453 37 D N 2.407 122.347 120.400 -0.766 0.000 2.764 37 D HA 0.117 4.758 4.640 0.000 0.000 0.227 37 D C 0.207 176.169 176.300 -0.563 0.000 1.347 37 D CA 0.084 53.806 54.000 -0.463 0.000 0.953 37 D CB 2.144 42.765 40.800 -0.299 0.000 1.476 37 D HN 0.595 nan 8.370 nan 0.000 0.585 38 S N 2.305 117.888 115.700 -0.194 0.000 2.469 38 S HA -0.139 4.331 4.470 0.000 0.000 0.238 38 S C 0.960 175.531 174.600 -0.048 0.000 0.998 38 S CA 0.737 58.938 58.200 0.002 0.000 0.957 38 S CB 0.170 63.526 63.200 0.260 0.000 0.764 38 S HN 0.379 nan 8.310 nan 0.000 0.514 39 D N 1.687 122.037 120.400 -0.083 0.000 2.395 39 D HA 0.524 5.164 4.640 0.000 0.000 0.226 39 D C 0.412 176.656 176.300 -0.093 0.000 1.146 39 D CA -0.000 53.964 54.000 -0.059 0.000 0.830 39 D CB 0.429 41.209 40.800 -0.034 0.000 0.958 39 D HN 0.574 nan 8.370 nan 0.000 0.501 40 A N 0.552 123.284 122.820 -0.146 0.000 2.252 40 A HA 0.332 4.652 4.320 0.000 0.000 0.305 40 A C 1.419 178.944 177.584 -0.097 0.000 1.097 40 A CA -0.382 51.568 52.037 -0.146 0.000 0.849 40 A CB 0.680 19.546 19.000 -0.224 0.000 1.142 40 A HN 0.095 nan 8.150 nan 0.000 0.499 41 E N 0.519 120.671 120.200 -0.080 0.000 2.158 41 E HA -0.083 4.268 4.350 0.000 0.000 0.191 41 E C 0.029 176.604 176.600 -0.042 0.000 0.982 41 E CA 0.931 57.301 56.400 -0.050 0.000 0.823 41 E CB -0.125 29.550 29.700 -0.042 0.000 0.766 41 E HN 0.495 nan 8.360 nan 0.000 0.468 42 N N 1.236 119.899 118.700 -0.061 0.000 2.609 42 N HA 0.223 4.963 4.740 0.000 0.000 0.268 42 N C -2.879 172.578 175.510 -0.088 0.000 1.106 42 N CA -1.799 51.226 53.050 -0.042 0.000 0.823 42 N CB 1.772 40.243 38.487 -0.027 0.000 1.263 42 N HN -0.211 nan 8.380 nan 0.000 0.533 43 P HA 0.369 nan 4.420 nan 0.000 0.280 43 P C -0.776 176.481 177.300 -0.072 0.000 1.386 43 P CA -0.123 62.816 63.100 -0.268 0.000 0.899 43 P CB 0.433 32.001 31.700 -0.220 0.000 1.098 44 R N 2.506 122.961 120.500 -0.075 0.000 2.626 44 R HA 0.425 4.765 4.340 0.000 0.000 0.274 44 R C -1.042 175.442 176.300 0.306 0.000 1.031 44 R CA -0.792 55.446 56.100 0.228 0.000 0.898 44 R CB 0.767 31.142 30.300 0.126 0.000 1.222 44 R HN 0.158 nan 8.270 nan 0.000 0.455 45 Y N 1.626 122.169 120.300 0.404 0.000 2.578 45 Y HA 0.136 4.686 4.550 0.000 0.000 0.339 45 Y C 0.270 176.337 175.900 0.278 0.000 1.231 45 Y CA 1.028 59.374 58.100 0.410 0.000 1.461 45 Y CB 0.769 39.519 38.460 0.483 0.000 1.323 45 Y HN 0.455 nan 8.280 nan 0.000 0.590 46 E N 4.392 124.733 120.200 0.236 0.000 2.367 46 E HA 0.350 4.700 4.350 0.000 0.000 0.273 46 E C -2.703 173.809 176.600 -0.147 0.000 0.903 46 E CA -2.405 53.906 56.400 -0.148 0.000 0.764 46 E CB 2.006 31.598 29.700 -0.180 0.000 1.252 46 E HN 0.265 nan 8.360 nan 0.000 0.446 47 P HA 0.184 nan 4.420 nan 0.000 0.274 47 P C -0.337 176.866 177.300 -0.161 0.000 1.231 47 P CA -0.171 62.822 63.100 -0.177 0.000 0.790 47 P CB 0.919 32.447 31.700 -0.288 0.000 0.951 48 R N 0.149 120.566 120.500 -0.138 0.000 2.539 48 R HA 0.451 4.792 4.340 0.000 0.000 0.342 48 R C 0.412 176.623 176.300 -0.149 0.000 0.941 48 R CA -0.193 55.813 56.100 -0.157 0.000 1.146 48 R CB 0.912 31.104 30.300 -0.180 0.000 1.541 48 R HN 0.477 nan 8.270 nan 0.000 0.525 49 A N 1.686 124.381 122.820 -0.209 0.000 2.312 49 A HA 0.611 4.932 4.320 0.000 0.000 0.310 49 A C -2.039 175.409 177.584 -0.225 0.000 1.139 49 A CA -1.408 50.483 52.037 -0.243 0.000 0.886 49 A CB 0.999 19.662 19.000 -0.562 0.000 1.350 49 A HN -0.198 nan 8.150 nan 0.000 0.479 50 P HA -0.010 nan 4.420 nan 0.000 0.218 50 P C 1.458 178.747 177.300 -0.020 0.000 1.151 50 P CA 1.023 64.103 63.100 -0.033 0.000 0.850 50 P CB -0.234 31.497 31.700 0.052 0.000 0.801 51 W N -0.617 120.708 121.300 0.041 0.000 2.538 51 W HA 0.006 4.666 4.660 0.000 0.000 0.254 51 W C 1.128 177.705 176.519 0.096 0.000 1.249 51 W CA 0.401 57.779 57.345 0.055 0.000 1.253 51 W CB -1.451 28.032 29.460 0.038 0.000 1.130 51 W HN -0.089 nan 8.180 nan 0.000 0.618 52 M N 1.480 120.764 119.600 -0.527 0.000 2.435 52 M HA -0.012 4.468 4.480 0.000 0.000 0.265 52 M C 2.011 178.339 176.300 0.046 0.000 1.104 52 M CA 1.360 56.445 55.300 -0.359 0.000 1.140 52 M CB -0.495 31.860 32.600 -0.408 0.000 1.372 52 M HN -0.243 nan 8.290 nan 0.000 0.456 53 E N 0.334 120.526 120.200 -0.012 0.000 2.273 53 E HA -0.231 4.119 4.350 0.000 0.000 0.198 53 E C 1.275 177.940 176.600 0.109 0.000 1.002 53 E CA 0.957 57.367 56.400 0.016 0.000 0.828 53 E CB -0.495 29.184 29.700 -0.034 0.000 0.747 53 E HN 0.665 nan 8.360 nan 0.000 0.491 54 Q N 0.282 120.157 119.800 0.125 0.000 2.452 54 Q HA -0.060 4.280 4.340 0.000 0.000 0.214 54 Q C 1.203 177.304 176.000 0.168 0.000 0.966 54 Q CA 0.239 56.128 55.803 0.143 0.000 0.964 54 Q CB 0.231 29.058 28.738 0.149 0.000 0.992 54 Q HN 0.204 nan 8.270 nan 0.000 0.517 55 E N -0.128 120.222 120.200 0.250 0.000 2.162 55 E HA 0.071 4.421 4.350 0.000 0.000 0.193 55 E C 0.770 177.538 176.600 0.281 0.000 0.953 55 E CA 0.709 57.230 56.400 0.200 0.000 0.849 55 E CB 0.247 29.842 29.700 -0.174 0.000 0.810 55 E HN 0.372 nan 8.360 nan 0.000 0.470 56 G N 3.079 112.138 108.800 0.432 0.000 2.892 56 G HA2 -0.175 3.786 3.960 0.000 0.000 0.686 56 G HA3 -0.175 3.786 3.960 0.000 0.000 0.686 56 G C -1.598 173.539 174.900 0.396 0.000 1.244 56 G CA -0.172 45.136 45.100 0.347 0.000 0.947 56 G HN -0.013 nan 8.290 nan 0.000 0.584 57 P HA -0.320 nan 4.420 nan 0.000 0.226 57 P C 1.698 179.159 177.300 0.268 0.000 1.154 57 P CA 2.418 65.716 63.100 0.329 0.000 0.901 57 P CB -0.063 31.760 31.700 0.205 0.000 0.788 58 E N -0.723 119.598 120.200 0.201 0.000 2.110 58 E HA -0.246 4.104 4.350 0.000 0.000 0.193 58 E C 2.213 178.887 176.600 0.124 0.000 0.988 58 E CA 1.262 57.749 56.400 0.145 0.000 0.804 58 E CB -1.488 28.283 29.700 0.119 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.458 59 Y N 0.792 121.087 120.300 -0.008 0.000 2.163 59 Y HA -0.153 4.398 4.550 0.000 0.000 0.288 59 Y C 1.687 177.415 175.900 -0.287 0.000 1.136 59 Y CA 1.679 59.670 58.100 -0.181 0.000 1.147 59 Y CB -0.640 37.639 38.460 -0.302 0.000 0.987 59 Y HN -0.037 nan 8.280 nan 0.000 0.509 60 W N 1.452 122.939 121.300 0.312 0.000 2.747 60 W HA -0.068 4.592 4.660 0.000 0.000 0.244 60 W C 1.615 178.177 176.519 0.070 0.000 1.270 60 W CA 1.144 58.616 57.345 0.212 0.000 1.333 60 W CB -0.160 29.435 29.460 0.225 0.000 1.139 60 W HN 0.471 nan 8.180 nan 0.000 0.662 61 E N -0.985 119.285 120.200 0.117 0.000 2.603 61 E HA 0.089 4.439 4.350 0.000 0.000 0.224 61 E C 1.880 178.442 176.600 -0.064 0.000 0.896 61 E CA -0.382 56.059 56.400 0.069 0.000 1.224 61 E CB -0.508 29.258 29.700 0.109 0.000 1.206 61 E HN 0.190 nan 8.360 nan 0.000 0.576 62 R N 1.249 121.653 120.500 -0.160 0.000 2.092 62 R HA -0.083 4.257 4.340 0.000 0.000 0.231 62 R C 1.514 177.602 176.300 -0.354 0.000 1.119 62 R CA 1.671 57.635 56.100 -0.226 0.000 0.970 62 R CB 0.156 30.305 30.300 -0.252 0.000 0.864 62 R HN 0.084 nan 8.270 nan 0.000 0.440 63 E N -0.229 119.659 120.200 -0.520 0.000 2.051 63 E HA -0.072 4.279 4.350 0.000 0.000 0.189 63 E C 1.916 178.220 176.600 -0.493 0.000 0.979 63 E CA 1.593 57.568 56.400 -0.709 0.000 0.803 63 E CB -0.363 28.670 29.700 -1.112 0.000 0.761 63 E HN 0.321 nan 8.360 nan 0.000 0.451 64 T N 2.633 117.085 114.554 -0.170 0.000 3.007 64 T HA -0.161 4.189 4.350 0.000 0.000 0.270 64 T C 1.900 176.586 174.700 -0.023 0.000 1.107 64 T CA 1.355 63.490 62.100 0.058 0.000 1.118 64 T CB -0.102 68.929 68.868 0.271 0.000 0.889 64 T HN 0.348 nan 8.240 nan 0.000 0.506 65 Q N 1.719 121.469 119.800 -0.082 0.000 2.046 65 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 65 Q C 1.942 177.879 176.000 -0.106 0.000 0.975 65 Q CA 1.296 57.059 55.803 -0.066 0.000 0.836 65 Q CB -0.312 28.382 28.738 -0.072 0.000 0.896 65 Q HN 0.381 nan 8.270 nan 0.000 0.428 66 K N 0.914 121.204 120.400 -0.183 0.000 2.057 66 K HA -0.059 4.261 4.320 0.000 0.000 0.207 66 K C 2.305 178.798 176.600 -0.179 0.000 1.049 66 K CA 1.271 57.439 56.287 -0.199 0.000 0.931 66 K CB -0.295 32.033 32.500 -0.288 0.000 0.714 66 K HN 0.344 nan 8.250 nan 0.000 0.440 67 A N 1.946 124.626 122.820 -0.234 0.000 1.978 67 A HA -0.198 4.122 4.320 0.000 0.000 0.220 67 A C 1.824 179.249 177.584 -0.264 0.000 1.170 67 A CA 1.530 53.376 52.037 -0.317 0.000 0.636 67 A CB -0.283 18.175 19.000 -0.903 0.000 0.810 67 A HN 0.212 nan 8.150 nan 0.000 0.448 68 K N -0.801 119.512 120.400 -0.145 0.000 2.296 68 K HA -0.002 4.318 4.320 0.000 0.000 0.200 68 K C 2.053 178.649 176.600 -0.007 0.000 1.048 68 K CA 0.645 56.928 56.287 -0.007 0.000 0.966 68 K CB -0.204 32.339 32.500 0.071 0.000 0.754 68 K HN 0.462 nan 8.250 nan 0.000 0.466 69 G N 1.242 110.019 108.800 -0.039 0.000 2.454 69 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 69 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 69 G C 1.333 176.238 174.900 0.009 0.000 1.217 69 G CA 0.191 45.282 45.100 -0.016 0.000 0.799 69 G HN 0.131 nan 8.290 nan 0.000 0.538 70 Q N 0.272 120.046 119.800 -0.045 0.000 2.248 70 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 70 Q C 2.248 178.231 176.000 -0.029 0.000 0.984 70 Q CA 1.507 57.304 55.803 -0.009 0.000 0.875 70 Q CB -0.263 28.429 28.738 -0.076 0.000 0.910 70 Q HN 0.760 nan 8.270 nan 0.000 0.433 71 E N 0.077 120.154 120.200 -0.204 0.000 2.106 71 E HA -0.171 4.179 4.350 0.000 0.000 0.192 71 E C 1.879 178.506 176.600 0.045 0.000 0.984 71 E CA 0.661 56.949 56.400 -0.186 0.000 0.806 71 E CB 0.297 30.003 29.700 0.009 0.000 0.750 71 E HN 0.256 nan 8.360 nan 0.000 0.458 72 Q N -0.733 119.112 119.800 0.075 0.000 2.187 72 Q HA -0.147 4.193 4.340 0.000 0.000 0.199 72 Q C 1.693 177.760 176.000 0.112 0.000 0.957 72 Q CA 0.974 56.827 55.803 0.084 0.000 0.857 72 Q CB -0.327 28.449 28.738 0.062 0.000 0.929 72 Q HN 0.481 nan 8.270 nan 0.000 0.453 73 W N 0.183 121.449 121.300 -0.056 0.000 2.388 73 W HA -0.163 4.497 4.660 0.000 0.000 0.294 73 W C 1.441 177.857 176.519 -0.171 0.000 1.212 73 W CA 1.057 58.328 57.345 -0.124 0.000 1.271 73 W CB -0.177 29.179 29.460 -0.172 0.000 1.126 73 W HN 0.013 nan 8.180 nan 0.000 0.535 74 F N 0.057 120.171 119.950 0.273 0.000 2.206 74 F HA -0.010 4.517 4.527 0.000 0.000 0.298 74 F C 2.682 178.465 175.800 -0.028 0.000 1.090 74 F CA 1.704 59.803 58.000 0.165 0.000 1.323 74 F CB -0.858 38.228 39.000 0.142 0.000 1.028 74 F HN -0.249 nan 8.300 nan 0.000 0.492 75 R N 0.205 120.787 120.500 0.136 0.000 2.081 75 R HA -0.123 4.217 4.340 0.000 0.000 0.235 75 R C 2.118 178.375 176.300 -0.071 0.000 1.131 75 R CA 1.383 57.511 56.100 0.048 0.000 0.960 75 R CB -0.487 29.842 30.300 0.048 0.000 0.856 75 R HN 0.161 nan 8.270 nan 0.000 0.436 76 V N 0.121 119.943 119.914 -0.155 0.000 2.307 76 V HA -0.189 3.931 4.120 0.000 0.000 0.245 76 V C 2.129 177.991 176.094 -0.387 0.000 1.045 76 V CA 2.009 64.156 62.300 -0.256 0.000 1.024 76 V CB -0.141 31.517 31.823 -0.276 0.000 0.651 76 V HN 0.355 nan 8.190 nan 0.000 0.449 77 S N -0.189 115.161 115.700 -0.584 0.000 2.423 77 S HA -0.087 4.383 4.470 0.000 0.000 0.231 77 S C 1.782 176.064 174.600 -0.530 0.000 1.014 77 S CA 0.910 58.680 58.200 -0.716 0.000 0.965 77 S CB -0.240 62.287 63.200 -1.121 0.000 0.785 77 S HN 0.356 nan 8.310 nan 0.000 0.495 78 L N 1.697 122.726 121.223 -0.323 0.000 2.156 78 L HA 0.134 4.474 4.340 0.000 0.000 0.208 78 L C 2.314 179.030 176.870 -0.256 0.000 1.095 78 L CA 1.483 56.193 54.840 -0.217 0.000 0.770 78 L CB -0.437 41.615 42.059 -0.011 0.000 0.914 78 L HN 0.138 nan 8.230 nan 0.000 0.439 79 R N -0.897 119.461 120.500 -0.237 0.000 2.075 79 R HA -0.075 4.266 4.340 0.000 0.000 0.226 79 R C 1.922 178.060 176.300 -0.271 0.000 1.114 79 R CA 0.965 56.942 56.100 -0.205 0.000 0.972 79 R CB -0.027 30.183 30.300 -0.150 0.000 0.869 79 R HN 0.425 nan 8.270 nan 0.000 0.437 80 N N 1.178 119.657 118.700 -0.367 0.000 2.069 80 N HA -0.178 4.563 4.740 0.000 0.000 0.191 80 N C 1.850 176.920 175.510 -0.733 0.000 1.031 80 N CA 1.179 53.958 53.050 -0.452 0.000 0.852 80 N CB -0.448 37.731 38.487 -0.514 0.000 1.018 80 N HN 0.213 nan 8.380 nan 0.000 0.423 81 L N 0.220 120.922 121.223 -0.869 0.000 2.353 81 L HA -0.110 4.230 4.340 0.000 0.000 0.220 81 L C 2.041 178.710 176.870 -0.334 0.000 1.133 81 L CA 0.230 54.552 54.840 -0.862 0.000 0.798 81 L CB -0.278 41.100 42.059 -1.135 0.000 0.922 81 L HN 0.117 nan 8.230 nan 0.000 0.445 82 L N 0.062 121.114 121.223 -0.285 0.000 2.056 82 L HA -0.052 4.288 4.340 0.000 0.000 0.207 82 L C 2.430 179.295 176.870 -0.008 0.000 1.078 82 L CA 1.946 56.703 54.840 -0.138 0.000 0.749 82 L CB -0.943 41.007 42.059 -0.182 0.000 0.901 82 L HN 0.132 nan 8.230 nan 0.000 0.433 83 G N -2.073 106.715 108.800 -0.021 0.000 2.422 83 G HA2 -0.282 3.679 3.960 0.000 0.000 0.218 83 G HA3 -0.282 3.679 3.960 0.000 0.000 0.218 83 G C 1.210 176.229 174.900 0.198 0.000 1.140 83 G CA 0.494 45.646 45.100 0.086 0.000 0.775 83 G HN 0.388 nan 8.290 nan 0.000 0.545 84 Y N -0.806 119.437 120.300 -0.095 0.000 2.571 84 Y HA 0.124 4.674 4.550 0.000 0.000 0.294 84 Y C 1.500 177.228 175.900 -0.287 0.000 1.141 84 Y CA -0.202 57.770 58.100 -0.212 0.000 1.308 84 Y CB -0.221 38.053 38.460 -0.309 0.000 1.002 84 Y HN 0.347 nan 8.280 nan 0.000 0.551 85 Y N -1.631 118.764 120.300 0.159 0.000 2.471 85 Y HA 0.174 4.725 4.550 0.000 0.000 0.249 85 Y C 0.930 176.882 175.900 0.087 0.000 1.116 85 Y CA -0.410 57.769 58.100 0.131 0.000 1.240 85 Y CB 0.037 38.602 38.460 0.176 0.000 1.251 85 Y HN 0.026 nan 8.280 nan 0.000 0.527 86 N N 0.940 119.750 118.700 0.182 0.000 2.776 86 N HA -0.216 4.524 4.740 0.000 0.000 0.250 86 N C -0.727 174.852 175.510 0.116 0.000 1.112 86 N CA 0.169 53.288 53.050 0.115 0.000 0.733 86 N CB -0.580 37.961 38.487 0.090 0.000 1.097 86 N HN 0.414 nan 8.380 nan 0.000 0.558 87 Q N 0.466 120.345 119.800 0.131 0.000 2.286 87 Q HA 0.358 4.698 4.340 0.000 0.000 0.257 87 Q C -0.191 175.849 176.000 0.065 0.000 0.941 87 Q CA -0.055 55.815 55.803 0.112 0.000 0.912 87 Q CB 1.300 30.105 28.738 0.111 0.000 1.192 87 Q HN 0.167 nan 8.270 nan 0.000 0.410 88 S N 1.050 116.793 115.700 0.073 0.000 2.632 88 S HA 0.477 4.947 4.470 0.000 0.000 0.267 88 S C -0.190 174.446 174.600 0.060 0.000 1.276 88 S CA -0.818 57.413 58.200 0.052 0.000 0.998 88 S CB 1.028 64.256 63.200 0.047 0.000 0.953 88 S HN 0.730 nan 8.310 nan 0.000 0.547 89 A N 0.110 122.954 122.820 0.040 0.000 2.462 89 A HA 0.543 4.863 4.320 0.000 0.000 0.243 89 A C 1.222 178.849 177.584 0.071 0.000 1.076 89 A CA 0.328 52.394 52.037 0.048 0.000 0.773 89 A CB -0.638 18.378 19.000 0.026 0.000 1.010 89 A HN 1.490 nan 8.150 nan 0.000 0.493 90 G N 0.343 109.201 108.800 0.097 0.000 2.559 90 G HA2 0.396 4.356 3.960 0.000 0.000 0.202 90 G HA3 0.396 4.356 3.960 0.000 0.000 0.202 90 G C 0.376 175.316 174.900 0.067 0.000 0.992 90 G CA 0.234 45.378 45.100 0.073 0.000 0.764 90 G HN 1.901 nan 8.290 nan 0.000 0.525 91 G N -0.169 108.692 108.800 0.101 0.000 2.921 91 G HA2 0.709 4.669 3.960 0.000 0.000 0.291 91 G HA3 0.709 4.669 3.960 0.000 0.000 0.291 91 G C -0.151 174.677 174.900 -0.120 0.000 1.370 91 G CA 0.452 45.533 45.100 -0.031 0.000 0.847 91 G HN 1.371 nan 8.290 nan 0.000 0.532 92 S N 0.116 115.658 115.700 -0.263 0.000 2.439 92 S HA 0.488 4.958 4.470 0.000 0.000 0.282 92 S C -0.281 174.034 174.600 -0.474 0.000 1.170 92 S CA -0.609 57.448 58.200 -0.238 0.000 1.054 92 S CB 0.201 63.322 63.200 -0.132 0.000 0.956 92 S HN 0.563 nan 8.310 nan 0.000 0.490 93 H N 1.893 120.961 119.070 -0.003 0.000 2.615 93 H HA 0.660 5.217 4.556 0.000 0.000 0.346 93 H C -0.339 174.999 175.328 0.017 0.000 1.200 93 H CA -0.707 55.331 56.048 -0.017 0.000 1.264 93 H CB 2.008 31.811 29.762 0.068 0.000 1.699 93 H HN 0.626 nan 8.280 nan 0.000 0.567 94 T N 2.039 116.665 114.554 0.119 0.000 3.105 94 T HA 0.321 4.671 4.350 0.000 0.000 0.321 94 T C -0.874 173.982 174.700 0.259 0.000 1.135 94 T CA -0.627 61.555 62.100 0.137 0.000 1.053 94 T CB 1.477 70.363 68.868 0.031 0.000 1.133 94 T HN 0.257 nan 8.240 nan 0.000 0.463 95 L N 3.106 124.535 121.223 0.343 0.000 2.408 95 L HA 0.629 4.969 4.340 0.000 0.000 0.268 95 L C -1.301 175.832 176.870 0.437 0.000 0.986 95 L CA -0.573 54.542 54.840 0.459 0.000 0.820 95 L CB 2.021 44.387 42.059 0.511 0.000 1.303 95 L HN 0.713 nan 8.230 nan 0.000 0.411 96 Q N 3.441 123.496 119.800 0.425 0.000 2.389 96 Q HA 0.496 4.836 4.340 0.000 0.000 0.277 96 Q C -1.642 174.539 176.000 0.301 0.000 1.082 96 Q CA -0.769 55.224 55.803 0.316 0.000 0.810 96 Q CB 3.157 32.006 28.738 0.186 0.000 1.374 96 Q HN 0.597 nan 8.270 nan 0.000 0.422 97 Q N 1.183 121.080 119.800 0.162 0.000 2.421 97 Q HA 0.781 5.121 4.340 0.000 0.000 0.280 97 Q C -1.437 174.430 176.000 -0.222 0.000 1.085 97 Q CA -0.935 54.792 55.803 -0.126 0.000 0.807 97 Q CB 2.800 31.252 28.738 -0.477 0.000 1.405 97 Q HN 0.596 nan 8.270 nan 0.000 0.419 98 M N 2.347 121.744 119.600 -0.338 0.000 2.267 98 M HA 0.547 5.028 4.480 0.000 0.000 0.289 98 M C -1.855 174.305 176.300 -0.233 0.000 1.043 98 M CA -0.271 54.792 55.300 -0.395 0.000 0.928 98 M CB 2.392 34.677 32.600 -0.526 0.000 1.613 98 M HN 1.011 nan 8.290 nan 0.000 0.450 99 S N 2.801 118.443 115.700 -0.096 0.000 2.540 99 S HA 1.042 5.512 4.470 0.000 0.000 0.275 99 S C -0.622 174.132 174.600 0.257 0.000 1.123 99 S CA -0.308 57.940 58.200 0.080 0.000 0.907 99 S CB 2.187 65.406 63.200 0.032 0.000 1.081 99 S HN 1.133 nan 8.310 nan 0.000 0.476 100 G N -0.218 108.796 108.800 0.358 0.000 2.321 100 G HA2 0.586 4.546 3.960 0.000 0.000 0.296 100 G HA3 0.586 4.546 3.960 0.000 0.000 0.296 100 G C -0.945 174.197 174.900 0.403 0.000 1.287 100 G CA -0.032 45.316 45.100 0.413 0.000 0.846 100 G HN 1.956 nan 8.290 nan 0.000 0.508 101 c N -1.380 117.421 118.600 0.334 0.000 3.291 101 c HA 0.944 5.514 4.570 0.000 0.000 0.316 101 c C -1.700 172.524 174.090 0.222 0.000 1.391 101 c CA -1.103 55.362 56.329 0.225 0.000 1.394 101 c CB 1.699 44.259 42.510 0.083 0.000 1.744 101 c HN 0.766 nan 8.230 nan 0.000 0.461 102 D N 0.929 121.419 120.400 0.149 0.000 2.819 102 D HA 0.782 5.423 4.640 0.000 0.000 0.232 102 D C -1.092 175.236 176.300 0.048 0.000 1.160 102 D CA -0.075 53.999 54.000 0.122 0.000 0.858 102 D CB 1.963 42.856 40.800 0.155 0.000 1.610 102 D HN 0.868 nan 8.370 nan 0.000 0.481 103 L N -1.300 119.936 121.223 0.022 0.000 2.422 103 L HA 0.903 5.244 4.340 0.000 0.000 0.264 103 L C 0.535 177.393 176.870 -0.019 0.000 0.984 103 L CA -0.879 53.966 54.840 0.008 0.000 0.819 103 L CB 1.473 43.535 42.059 0.005 0.000 1.330 103 L HN 0.361 nan 8.230 nan 0.000 0.410 104 G N 0.853 109.666 108.800 0.022 0.000 2.527 104 G HA2 0.302 4.262 3.960 0.000 0.000 0.279 104 G HA3 0.302 4.262 3.960 0.000 0.000 0.279 104 G C 0.510 175.438 174.900 0.046 0.000 1.374 104 G CA 0.083 45.196 45.100 0.021 0.000 1.053 104 G HN 0.799 nan 8.290 nan 0.000 0.539 105 S N 0.422 116.171 115.700 0.081 0.000 2.383 105 S HA -0.113 4.358 4.470 0.000 0.000 0.227 105 S C 1.676 176.497 174.600 0.368 0.000 1.026 105 S CA 1.450 59.755 58.200 0.176 0.000 0.981 105 S CB -0.207 63.060 63.200 0.112 0.000 0.818 105 S HN 0.794 nan 8.310 nan 0.000 0.472 106 D N -0.282 120.273 120.400 0.258 0.000 2.395 106 D HA -0.091 4.549 4.640 0.000 0.000 0.250 106 D C 0.330 176.876 176.300 0.410 0.000 1.203 106 D CA -0.217 53.933 54.000 0.251 0.000 0.872 106 D CB -1.158 39.717 40.800 0.125 0.000 0.941 106 D HN 0.611 nan 8.370 nan 0.000 0.504 107 W N -0.192 121.155 121.300 0.077 0.000 2.339 107 W HA -0.333 4.327 4.660 0.000 0.000 0.256 107 W C 0.157 176.822 176.519 0.244 0.000 1.007 107 W CA 0.098 57.537 57.345 0.157 0.000 0.496 107 W CB -0.993 28.461 29.460 -0.010 0.000 2.019 107 W HN 0.188 nan 8.180 nan 0.000 1.430 108 R N 0.738 121.422 120.500 0.307 0.000 2.500 108 R HA 0.384 4.724 4.340 0.000 0.000 0.275 108 R C 0.218 176.584 176.300 0.109 0.000 1.051 108 R CA -1.122 55.097 56.100 0.198 0.000 1.088 108 R CB 0.940 31.320 30.300 0.134 0.000 1.063 108 R HN -0.109 nan 8.270 nan 0.000 0.511 109 L N 1.781 123.043 121.223 0.064 0.000 2.506 109 L HA -0.064 4.276 4.340 0.000 0.000 0.281 109 L C 0.367 177.245 176.870 0.013 0.000 1.228 109 L CA 1.047 55.898 54.840 0.018 0.000 0.850 109 L CB 0.292 42.345 42.059 -0.010 0.000 1.110 109 L HN 0.674 nan 8.230 nan 0.000 0.496 110 L N 2.529 123.751 121.223 -0.002 0.000 2.746 110 L HA 0.374 4.714 4.340 0.000 0.000 0.230 110 L C 0.370 177.212 176.870 -0.046 0.000 1.034 110 L CA -0.263 54.571 54.840 -0.010 0.000 0.922 110 L CB 0.317 42.380 42.059 0.006 0.000 1.496 110 L HN 0.547 nan 8.230 nan 0.000 0.498 111 R N -0.590 119.869 120.500 -0.069 0.000 2.594 111 R HA 0.484 4.824 4.340 0.000 0.000 0.265 111 R C -0.969 175.175 176.300 -0.260 0.000 1.070 111 R CA -0.366 55.616 56.100 -0.196 0.000 0.909 111 R CB 2.196 32.310 30.300 -0.311 0.000 1.243 111 R HN 0.063 nan 8.270 nan 0.000 0.455 112 G N 1.030 109.619 108.800 -0.351 0.000 2.461 112 G HA2 0.677 4.638 3.960 0.000 0.000 0.329 112 G HA3 0.677 4.638 3.960 0.000 0.000 0.329 112 G C -1.486 173.059 174.900 -0.592 0.000 1.170 112 G CA -0.178 44.758 45.100 -0.274 0.000 0.935 112 G HN 0.372 nan 8.290 nan 0.000 0.492 113 Y N -0.756 119.569 120.300 0.041 0.000 2.513 113 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 113 Y C -0.601 175.298 175.900 -0.001 0.000 1.055 113 Y CA -1.118 56.992 58.100 0.016 0.000 1.020 113 Y CB 2.750 41.215 38.460 0.008 0.000 1.301 113 Y HN 0.436 nan 8.280 nan 0.000 0.453 114 L N 4.346 125.649 121.223 0.134 0.000 2.795 114 L HA 0.383 4.723 4.340 0.000 0.000 0.260 114 L C -1.770 175.138 176.870 0.064 0.000 0.935 114 L CA -0.318 54.520 54.840 -0.003 0.000 0.985 114 L CB 1.719 43.738 42.059 -0.067 0.000 1.433 114 L HN 0.997 nan 8.230 nan 0.000 0.447 115 Q N 3.311 123.062 119.800 -0.082 0.000 2.479 115 Q HA 0.691 5.031 4.340 0.000 0.000 0.276 115 Q C -2.002 173.954 176.000 -0.073 0.000 0.989 115 Q CA -0.788 55.076 55.803 0.101 0.000 0.864 115 Q CB 2.403 31.234 28.738 0.155 0.000 1.444 115 Q HN 0.304 nan 8.270 nan 0.000 0.388 116 F N 0.224 120.317 119.950 0.238 0.000 2.611 116 F HA 0.935 5.463 4.527 0.000 0.000 0.324 116 F C -0.509 175.451 175.800 0.267 0.000 1.061 116 F CA -0.790 57.363 58.000 0.255 0.000 0.954 116 F CB 2.603 41.790 39.000 0.311 0.000 1.301 116 F HN 0.821 nan 8.300 nan 0.000 0.482 117 A N 1.185 124.285 122.820 0.467 0.000 2.480 117 A HA 0.556 4.876 4.320 0.000 0.000 0.289 117 A C -2.356 175.452 177.584 0.373 0.000 1.044 117 A CA -0.510 51.751 52.037 0.373 0.000 0.761 117 A CB 0.503 19.646 19.000 0.239 0.000 1.289 117 A HN 0.628 nan 8.150 nan 0.000 0.401 118 Y N 2.027 122.432 120.300 0.174 0.000 2.334 118 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 118 Y C 0.890 176.805 175.900 0.025 0.000 1.130 118 Y CA -0.180 57.944 58.100 0.040 0.000 1.163 118 Y CB 0.908 39.314 38.460 -0.091 0.000 1.207 118 Y HN 0.903 nan 8.280 nan 0.000 0.471 119 E N 3.355 123.242 120.200 -0.522 0.000 2.735 119 E HA -0.281 4.070 4.350 0.000 0.000 0.261 119 E C 1.167 177.683 176.600 -0.141 0.000 1.137 119 E CA 1.443 57.599 56.400 -0.407 0.000 0.754 119 E CB -1.644 27.735 29.700 -0.535 0.000 1.352 119 E HN 1.208 nan 8.360 nan 0.000 0.430 120 G N -0.541 108.243 108.800 -0.025 0.000 2.217 120 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 120 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 120 G C 0.299 175.230 174.900 0.051 0.000 0.990 120 G CA 0.383 45.495 45.100 0.019 0.000 0.627 120 G HN 0.319 nan 8.290 nan 0.000 0.522 121 R N 0.899 121.438 120.500 0.065 0.000 2.540 121 R HA 0.475 4.815 4.340 0.000 0.000 0.287 121 R C -0.949 175.462 176.300 0.185 0.000 0.980 121 R CA -0.930 55.233 56.100 0.105 0.000 0.966 121 R CB 0.804 31.159 30.300 0.092 0.000 1.106 121 R HN 0.112 nan 8.270 nan 0.000 0.480 122 D N 1.821 122.324 120.400 0.173 0.000 2.487 122 D HA -0.102 4.538 4.640 0.000 0.000 0.243 122 D C 0.057 176.531 176.300 0.290 0.000 1.154 122 D CA 0.645 54.775 54.000 0.217 0.000 0.876 122 D CB 0.390 41.286 40.800 0.159 0.000 1.161 122 D HN 0.504 nan 8.370 nan 0.000 0.478 123 Y N 3.106 123.534 120.300 0.213 0.000 2.347 123 Y HA 0.346 4.896 4.550 0.000 0.000 0.274 123 Y C 0.438 176.416 175.900 0.131 0.000 1.124 123 Y CA 0.210 58.425 58.100 0.192 0.000 1.208 123 Y CB 0.582 39.168 38.460 0.210 0.000 1.142 123 Y HN 0.434 nan 8.280 nan 0.000 0.506 124 I N 0.350 121.090 120.570 0.282 0.000 2.994 124 I HA 0.679 4.850 4.170 0.000 0.000 0.306 124 I C -1.796 174.586 176.117 0.442 0.000 1.195 124 I CA -1.010 60.377 61.300 0.145 0.000 1.001 124 I CB 2.159 40.071 38.000 -0.148 0.000 1.244 124 I HN 0.245 nan 8.210 nan 0.000 0.437 125 A N 5.018 128.119 122.820 0.468 0.000 2.605 125 A HA 0.603 4.923 4.320 0.000 0.000 0.294 125 A C -2.200 175.661 177.584 0.461 0.000 1.062 125 A CA -0.506 51.834 52.037 0.504 0.000 0.682 125 A CB 1.531 20.724 19.000 0.321 0.000 1.278 125 A HN 0.600 nan 8.150 nan 0.000 0.410 126 L N 1.748 123.140 121.223 0.282 0.000 2.305 126 L HA 0.422 4.762 4.340 0.000 0.000 0.281 126 L C -0.022 176.819 176.870 -0.048 0.000 1.085 126 L CA -0.347 54.469 54.840 -0.041 0.000 0.813 126 L CB 0.368 42.257 42.059 -0.284 0.000 1.157 126 L HN 0.690 nan 8.230 nan 0.000 0.436 127 N N 3.219 121.859 118.700 -0.100 0.000 2.371 127 N HA 0.011 4.752 4.740 0.000 0.000 0.243 127 N C 0.789 176.240 175.510 -0.100 0.000 1.287 127 N CA -0.066 52.943 53.050 -0.067 0.000 0.911 127 N CB 0.463 38.920 38.487 -0.048 0.000 1.142 127 N HN 0.615 nan 8.380 nan 0.000 0.451 128 E N 0.060 120.213 120.200 -0.079 0.000 2.219 128 E HA -0.241 4.110 4.350 0.000 0.000 0.198 128 E C 0.526 177.069 176.600 -0.095 0.000 0.998 128 E CA 1.431 57.771 56.400 -0.100 0.000 0.818 128 E CB -0.061 29.597 29.700 -0.070 0.000 0.741 128 E HN 0.627 nan 8.360 nan 0.000 0.477 129 D N -0.094 120.257 120.400 -0.081 0.000 2.347 129 D HA -0.108 4.532 4.640 0.000 0.000 0.215 129 D C 0.786 177.033 176.300 -0.090 0.000 0.976 129 D CA 0.178 54.135 54.000 -0.072 0.000 0.884 129 D CB 0.033 40.801 40.800 -0.053 0.000 0.915 129 D HN 0.024 nan 8.370 nan 0.000 0.526 130 L N -1.496 119.650 121.223 -0.128 0.000 4.813 130 L HA -0.288 4.053 4.340 0.000 0.000 0.434 130 L C 1.167 177.943 176.870 -0.156 0.000 1.106 130 L CA 1.292 56.046 54.840 -0.144 0.000 0.991 130 L CB -1.971 40.037 42.059 -0.085 0.000 2.005 130 L HN 0.241 nan 8.230 nan 0.000 0.817 131 K N -1.306 119.005 120.400 -0.148 0.000 2.365 131 K HA 0.297 4.617 4.320 0.000 0.000 0.195 131 K C 0.776 177.284 176.600 -0.154 0.000 1.079 131 K CA 1.002 57.221 56.287 -0.113 0.000 0.979 131 K CB 0.880 33.352 32.500 -0.046 0.000 0.929 131 K HN 0.539 nan 8.250 nan 0.000 0.523 132 T N -1.795 112.635 114.554 -0.207 0.000 2.900 132 T HA 0.490 4.841 4.350 0.000 0.000 0.295 132 T C -1.152 173.434 174.700 -0.191 0.000 1.044 132 T CA -0.936 61.084 62.100 -0.133 0.000 0.995 132 T CB 1.124 69.989 68.868 -0.005 0.000 1.072 132 T HN 0.058 nan 8.240 nan 0.000 0.473 133 W N 0.782 122.143 121.300 0.102 0.000 2.509 133 W HA 0.586 5.247 4.660 0.000 0.000 0.351 133 W C -0.048 176.506 176.519 0.058 0.000 1.107 133 W CA -0.764 56.644 57.345 0.104 0.000 1.264 133 W CB 1.193 30.731 29.460 0.131 0.000 1.312 133 W HN 0.606 nan 8.180 nan 0.000 0.608 134 T N 2.120 116.866 114.554 0.320 0.000 2.821 134 T HA 0.595 4.945 4.350 0.000 0.000 0.307 134 T C -0.196 174.577 174.700 0.122 0.000 1.034 134 T CA -0.545 61.659 62.100 0.173 0.000 0.953 134 T CB 0.522 69.471 68.868 0.136 0.000 0.968 134 T HN 0.524 nan 8.240 nan 0.000 0.462 135 A N 2.273 125.113 122.820 0.032 0.000 2.328 135 A HA 0.746 5.066 4.320 0.000 0.000 0.284 135 A C 1.381 178.922 177.584 -0.073 0.000 1.160 135 A CA -0.487 51.497 52.037 -0.087 0.000 0.818 135 A CB 0.374 19.258 19.000 -0.193 0.000 1.087 135 A HN 0.941 nan 8.150 nan 0.000 0.504 136 A N 2.160 124.925 122.820 -0.092 0.000 1.898 136 A HA 0.245 4.565 4.320 0.000 0.000 0.214 136 A C 0.771 178.337 177.584 -0.031 0.000 1.183 136 A CA 1.651 53.672 52.037 -0.028 0.000 0.622 136 A CB -0.260 18.757 19.000 0.028 0.000 0.824 136 A HN 0.906 nan 8.150 nan 0.000 0.444 137 D N -4.030 116.322 120.400 -0.080 0.000 2.566 137 D HA 0.431 5.072 4.640 0.000 0.000 0.254 137 D C 0.435 176.670 176.300 -0.109 0.000 1.090 137 D CA -0.755 53.222 54.000 -0.038 0.000 1.034 137 D CB 0.277 41.120 40.800 0.071 0.000 1.434 137 D HN -0.131 nan 8.370 nan 0.000 0.509 138 M N 0.626 120.174 119.600 -0.088 0.000 2.082 138 M HA -0.031 4.449 4.480 0.000 0.000 0.258 138 M C 2.052 178.224 176.300 -0.213 0.000 1.069 138 M CA 2.547 57.765 55.300 -0.136 0.000 1.102 138 M CB -0.942 31.591 32.600 -0.112 0.000 1.336 138 M HN 0.683 nan 8.290 nan 0.000 0.404 139 A N -0.643 122.027 122.820 -0.250 0.000 2.019 139 A HA 0.046 4.367 4.320 0.000 0.000 0.219 139 A C 2.234 179.669 177.584 -0.249 0.000 1.164 139 A CA 1.674 53.528 52.037 -0.305 0.000 0.644 139 A CB -1.097 17.570 19.000 -0.556 0.000 0.805 139 A HN 0.509 nan 8.150 nan 0.000 0.449 140 A N -1.012 121.551 122.820 -0.429 0.000 2.216 140 A HA -0.059 4.261 4.320 0.000 0.000 0.214 140 A C 1.932 179.215 177.584 -0.502 0.000 1.160 140 A CA 1.093 52.640 52.037 -0.817 0.000 0.725 140 A CB -0.266 18.177 19.000 -0.929 0.000 0.784 140 A HN 0.577 nan 8.150 nan 0.000 0.472 141 Q N -0.532 119.059 119.800 -0.348 0.000 2.302 141 Q HA 0.076 4.417 4.340 0.000 0.000 0.202 141 Q C 1.904 177.720 176.000 -0.306 0.000 0.936 141 Q CA 0.578 56.210 55.803 -0.285 0.000 0.886 141 Q CB -0.179 28.433 28.738 -0.210 0.000 0.986 141 Q HN 0.763 nan 8.270 nan 0.000 0.487 142 I N 0.892 121.250 120.570 -0.354 0.000 2.099 142 I HA -0.290 3.880 4.170 0.000 0.000 0.239 142 I C 2.163 178.064 176.117 -0.360 0.000 1.066 142 I CA 1.531 62.590 61.300 -0.403 0.000 1.324 142 I CB -0.648 36.919 38.000 -0.721 0.000 1.037 142 I HN 0.133 nan 8.210 nan 0.000 0.401 143 T N 0.376 114.710 114.554 -0.367 0.000 2.720 143 T HA -0.247 4.103 4.350 0.000 0.000 0.268 143 T C 1.981 176.185 174.700 -0.827 0.000 1.037 143 T CA 1.627 63.329 62.100 -0.663 0.000 1.144 143 T CB -0.362 68.067 68.868 -0.732 0.000 0.864 143 T HN 0.334 nan 8.240 nan 0.000 0.444 144 R N 0.923 121.057 120.500 -0.611 0.000 2.073 144 R HA -0.055 4.285 4.340 0.000 0.000 0.234 144 R C 2.543 178.689 176.300 -0.257 0.000 1.134 144 R CA 1.363 57.173 56.100 -0.484 0.000 0.952 144 R CB -0.108 30.002 30.300 -0.317 0.000 0.850 144 R HN 0.316 nan 8.270 nan 0.000 0.433 145 R N 0.505 120.888 120.500 -0.196 0.000 2.081 145 R HA -0.147 4.193 4.340 0.000 0.000 0.235 145 R C 2.483 178.743 176.300 -0.065 0.000 1.131 145 R CA 1.850 57.890 56.100 -0.100 0.000 0.960 145 R CB -0.326 29.909 30.300 -0.108 0.000 0.856 145 R HN 0.238 nan 8.270 nan 0.000 0.436 146 K N 0.067 120.391 120.400 -0.125 0.000 2.074 146 K HA -0.187 4.133 4.320 0.000 0.000 0.209 146 K C 1.407 178.088 176.600 0.135 0.000 1.048 146 K CA 1.554 57.818 56.287 -0.038 0.000 0.926 146 K CB -0.020 32.417 32.500 -0.105 0.000 0.713 146 K HN 0.197 nan 8.250 nan 0.000 0.444 147 W N 1.512 122.728 121.300 -0.140 0.000 2.770 147 W HA 0.078 4.739 4.660 0.000 0.000 0.256 147 W C 1.511 178.062 176.519 0.054 0.000 1.291 147 W CA 0.161 57.444 57.345 -0.103 0.000 1.396 147 W CB -0.257 29.017 29.460 -0.310 0.000 1.114 147 W HN 0.258 nan 8.180 nan 0.000 0.637 148 E N 0.159 120.513 120.200 0.256 0.000 2.112 148 E HA -0.207 4.144 4.350 0.000 0.000 0.190 148 E C 1.938 178.657 176.600 0.199 0.000 0.979 148 E CA 0.933 57.503 56.400 0.284 0.000 0.814 148 E CB -0.266 29.564 29.700 0.215 0.000 0.762 148 E HN 0.348 nan 8.360 nan 0.000 0.460 149 Q N 1.183 121.070 119.800 0.144 0.000 1.975 149 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 149 Q C 1.863 177.923 176.000 0.101 0.000 0.990 149 Q CA 2.183 58.046 55.803 0.100 0.000 0.845 149 Q CB -0.112 28.670 28.738 0.073 0.000 0.913 149 Q HN 0.224 nan 8.270 nan 0.000 0.420 150 S N -0.782 114.990 115.700 0.119 0.000 2.851 150 S HA 0.201 4.671 4.470 0.000 0.000 0.227 150 S C 1.057 175.703 174.600 0.077 0.000 0.958 150 S CA 0.320 58.569 58.200 0.082 0.000 0.990 150 S CB -0.250 62.986 63.200 0.060 0.000 0.790 150 S HN 0.713 nan 8.310 nan 0.000 0.509 151 G N 0.850 109.724 108.800 0.124 0.000 2.361 151 G HA2 -0.280 3.681 3.960 0.000 0.000 0.294 151 G HA3 -0.280 3.681 3.960 0.000 0.000 0.294 151 G C 0.953 175.929 174.900 0.127 0.000 1.004 151 G CA 0.280 45.457 45.100 0.130 0.000 0.870 151 G HN 1.133 nan 8.290 nan 0.000 0.510 152 A N -0.538 122.382 122.820 0.167 0.000 2.019 152 A HA 0.293 4.613 4.320 0.000 0.000 0.219 152 A C 2.740 180.497 177.584 0.289 0.000 1.164 152 A CA 2.058 54.142 52.037 0.077 0.000 0.644 152 A CB -0.475 18.446 19.000 -0.130 0.000 0.805 152 A HN 1.769 nan 8.150 nan 0.000 0.449 153 A N -0.382 122.719 122.820 0.469 0.000 2.066 153 A HA -0.061 4.259 4.320 0.000 0.000 0.218 153 A C 1.839 179.524 177.584 0.167 0.000 1.157 153 A CA 1.265 53.504 52.037 0.336 0.000 0.670 153 A CB -0.333 18.683 19.000 0.026 0.000 0.804 153 A HN 0.646 nan 8.150 nan 0.000 0.453 154 E N -1.080 119.191 120.200 0.118 0.000 2.047 154 E HA -0.222 4.128 4.350 0.000 0.000 0.191 154 E C 1.846 178.481 176.600 0.059 0.000 0.987 154 E CA 1.336 57.777 56.400 0.068 0.000 0.799 154 E CB -0.339 29.390 29.700 0.049 0.000 0.752 154 E HN 0.929 nan 8.360 nan 0.000 0.449 155 H N -0.189 118.813 119.070 -0.114 0.000 2.319 155 H HA -0.222 4.334 4.556 0.000 0.000 0.297 155 H C 1.767 176.994 175.328 -0.168 0.000 1.097 155 H CA 2.050 57.971 56.048 -0.211 0.000 1.285 155 H CB -0.128 29.383 29.762 -0.418 0.000 1.368 155 H HN 0.138 nan 8.280 nan 0.000 0.495 156 Y N 0.955 121.410 120.300 0.257 0.000 2.097 156 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 156 Y C 2.849 178.811 175.900 0.102 0.000 1.152 156 Y CA 1.773 59.983 58.100 0.184 0.000 1.136 156 Y CB -0.650 37.894 38.460 0.140 0.000 0.975 156 Y HN 0.222 nan 8.280 nan 0.000 0.498 157 K N 0.382 120.890 120.400 0.181 0.000 2.074 157 K HA -0.253 4.068 4.320 0.000 0.000 0.209 157 K C 2.248 178.873 176.600 0.042 0.000 1.048 157 K CA 1.421 57.752 56.287 0.075 0.000 0.926 157 K CB -0.374 32.143 32.500 0.028 0.000 0.713 157 K HN 0.299 nan 8.250 nan 0.000 0.444 158 A N 0.424 123.255 122.820 0.019 0.000 1.877 158 A HA -0.206 4.114 4.320 0.000 0.000 0.216 158 A C 2.072 179.649 177.584 -0.011 0.000 1.186 158 A CA 1.534 53.557 52.037 -0.024 0.000 0.620 158 A CB -0.973 17.986 19.000 -0.069 0.000 0.822 158 A HN 0.627 nan 8.150 nan 0.000 0.443 159 Y N 0.529 120.757 120.300 -0.120 0.000 2.274 159 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 159 Y C 1.787 177.686 175.900 -0.002 0.000 1.145 159 Y CA 1.813 59.863 58.100 -0.083 0.000 1.203 159 Y CB -0.203 38.201 38.460 -0.094 0.000 0.984 159 Y HN 0.220 nan 8.280 nan 0.000 0.533 160 L N -0.326 120.885 121.223 -0.020 0.000 2.095 160 L HA -0.087 4.253 4.340 0.000 0.000 0.204 160 L C 2.197 178.988 176.870 -0.131 0.000 1.080 160 L CA 1.404 56.187 54.840 -0.094 0.000 0.759 160 L CB -0.415 41.682 42.059 0.064 0.000 0.914 160 L HN 0.147 nan 8.230 nan 0.000 0.439 161 E N -0.191 119.959 120.200 -0.083 0.000 2.299 161 E HA -0.020 4.330 4.350 0.000 0.000 0.193 161 E C 1.776 178.327 176.600 -0.083 0.000 0.998 161 E CA 0.682 57.039 56.400 -0.070 0.000 0.851 161 E CB 0.138 29.813 29.700 -0.041 0.000 0.795 161 E HN 0.526 nan 8.360 nan 0.000 0.492 162 G N 1.073 109.811 108.800 -0.102 0.000 2.534 162 G HA2 -0.090 3.870 3.960 0.000 0.000 0.224 162 G HA3 -0.090 3.870 3.960 0.000 0.000 0.224 162 G C 1.117 175.959 174.900 -0.097 0.000 1.822 162 G CA -0.263 44.788 45.100 -0.083 0.000 0.805 162 G HN -0.049 nan 8.290 nan 0.000 0.649 163 E N 0.108 120.259 120.200 -0.082 0.000 2.331 163 E HA -0.135 4.216 4.350 0.000 0.000 0.199 163 E C 2.245 178.824 176.600 -0.036 0.000 1.008 163 E CA 0.607 57.038 56.400 0.051 0.000 0.843 163 E CB -0.412 29.363 29.700 0.125 0.000 0.761 163 E HN 0.308 nan 8.360 nan 0.000 0.507 164 c N -0.104 118.260 118.600 -0.394 0.000 2.500 164 c HA -0.020 4.550 4.570 0.000 0.000 0.279 164 c C 2.731 176.754 174.090 -0.112 0.000 1.288 164 c CA 0.329 56.446 56.329 -0.352 0.000 1.710 164 c CB -0.755 41.450 42.510 -0.508 0.000 2.052 164 c HN 0.189 nan 8.230 nan 0.000 0.488 165 V N 1.404 121.208 119.914 -0.182 0.000 2.229 165 V HA -0.173 3.947 4.120 0.000 0.000 0.243 165 V C 2.751 178.607 176.094 -0.396 0.000 1.042 165 V CA 2.328 64.447 62.300 -0.302 0.000 1.000 165 V CB -0.968 30.704 31.823 -0.253 0.000 0.637 165 V HN 0.586 nan 8.190 nan 0.000 0.446 166 E N -0.861 119.209 120.200 -0.217 0.000 2.187 166 E HA -0.287 4.063 4.350 0.000 0.000 0.199 166 E C 1.957 178.421 176.600 -0.228 0.000 1.004 166 E CA 2.032 58.330 56.400 -0.171 0.000 0.813 166 E CB -0.240 29.384 29.700 -0.127 0.000 0.736 166 E HN 0.767 nan 8.360 nan 0.000 0.468 167 W N -0.171 121.004 121.300 -0.208 0.000 2.737 167 W HA 0.030 4.690 4.660 0.000 0.000 0.262 167 W C 2.143 178.401 176.519 -0.434 0.000 1.282 167 W CA 0.017 57.183 57.345 -0.299 0.000 1.386 167 W CB -0.114 29.244 29.460 -0.171 0.000 1.099 167 W HN 0.137 nan 8.180 nan 0.000 0.621 168 L N -0.502 120.725 121.223 0.006 0.000 2.095 168 L HA -0.068 4.273 4.340 0.000 0.000 0.204 168 L C 2.148 179.028 176.870 0.017 0.000 1.080 168 L CA 2.136 57.029 54.840 0.087 0.000 0.759 168 L CB -1.177 40.906 42.059 0.040 0.000 0.914 168 L HN 0.067 nan 8.230 nan 0.000 0.439 169 H N -0.590 118.444 119.070 -0.060 0.000 2.394 169 H HA -0.241 4.315 4.556 0.000 0.000 0.297 169 H C 1.971 177.291 175.328 -0.013 0.000 1.113 169 H CA 1.447 57.488 56.048 -0.011 0.000 1.277 169 H CB 0.035 29.839 29.762 0.069 0.000 1.370 169 H HN 0.326 nan 8.280 nan 0.000 0.506 170 R N 0.079 120.576 120.500 -0.005 0.000 2.299 170 R HA -0.056 4.285 4.340 0.000 0.000 0.197 170 R C 0.890 177.196 176.300 0.010 0.000 0.971 170 R CA 0.936 56.993 56.100 -0.071 0.000 1.030 170 R CB -0.366 29.799 30.300 -0.225 0.000 0.932 170 R HN 0.282 nan 8.270 nan 0.000 0.477 171 Y N -0.345 119.990 120.300 0.057 0.000 2.397 171 Y HA 0.181 4.732 4.550 0.000 0.000 0.292 171 Y C 1.501 177.192 175.900 -0.349 0.000 1.115 171 Y CA -0.058 58.020 58.100 -0.037 0.000 1.208 171 Y CB -0.190 38.267 38.460 -0.005 0.000 1.046 171 Y HN -0.007 nan 8.280 nan 0.000 0.552 172 L N 0.444 121.625 121.223 -0.070 0.000 2.027 172 L HA -0.163 4.177 4.340 0.000 0.000 0.206 172 L C 1.766 178.583 176.870 -0.089 0.000 1.074 172 L CA 1.734 56.476 54.840 -0.163 0.000 0.745 172 L CB -0.839 41.161 42.059 -0.099 0.000 0.898 172 L HN 0.048 nan 8.230 nan 0.000 0.433 173 K N -0.277 120.133 120.400 0.016 0.000 2.589 173 K HA -0.013 4.307 4.320 0.000 0.000 0.192 173 K C 0.605 177.209 176.600 0.006 0.000 1.029 173 K CA 0.397 56.699 56.287 0.025 0.000 1.031 173 K CB -0.038 32.489 32.500 0.046 0.000 0.821 173 K HN 0.322 nan 8.250 nan 0.000 0.502 174 N N -1.386 117.297 118.700 -0.029 0.000 2.129 174 N HA 0.015 4.755 4.740 0.000 0.000 0.222 174 N C 1.410 176.836 175.510 -0.140 0.000 1.303 174 N CA 0.246 53.328 53.050 0.052 0.000 0.897 174 N CB 0.468 39.134 38.487 0.298 0.000 1.093 174 N HN 0.162 nan 8.380 nan 0.000 0.501 175 G N 0.726 109.259 108.800 -0.445 0.000 2.462 175 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 175 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 175 G C 0.793 175.375 174.900 -0.530 0.000 1.121 175 G CA 0.503 45.083 45.100 -0.866 0.000 0.758 175 G HN 0.149 nan 8.290 nan 0.000 0.559 176 N N 0.623 119.175 118.700 -0.247 0.000 2.402 176 N HA 0.436 5.176 4.740 0.000 0.000 0.252 176 N C 0.393 175.846 175.510 -0.095 0.000 1.118 176 N CA 0.552 53.517 53.050 -0.141 0.000 0.945 176 N CB 1.003 39.457 38.487 -0.055 0.000 1.147 176 N HN 0.211 nan 8.380 nan 0.000 0.495 177 A N 1.932 124.695 122.820 -0.094 0.000 2.367 177 A HA 0.131 4.451 4.320 0.000 0.000 0.205 177 A C 0.794 178.383 177.584 0.008 0.000 2.285 177 A CA 0.438 52.482 52.037 0.012 0.000 1.302 177 A CB -0.501 18.587 19.000 0.145 0.000 0.846 177 A HN 0.581 nan 8.150 nan 0.000 0.470 178 T N -2.377 112.132 114.554 -0.076 0.000 4.117 178 T HA -0.052 4.298 4.350 0.000 0.000 0.285 178 T C 1.009 175.631 174.700 -0.130 0.000 1.475 178 T CA 0.733 62.773 62.100 -0.101 0.000 1.894 178 T CB -1.207 67.609 68.868 -0.086 0.000 0.965 178 T HN 0.240 nan 8.240 nan 0.000 0.812 179 L N 1.635 122.759 121.223 -0.164 0.000 1.990 179 L HA 0.104 4.445 4.340 0.000 0.000 0.213 179 L C 2.206 179.105 176.870 0.048 0.000 1.072 179 L CA 2.081 56.857 54.840 -0.107 0.000 0.755 179 L CB -1.473 40.413 42.059 -0.288 0.000 0.889 179 L HN 0.455 nan 8.230 nan 0.000 0.432 180 L N -0.974 120.263 121.223 0.024 0.000 2.627 180 L HA 0.062 4.402 4.340 0.000 0.000 0.232 180 L C 0.853 177.821 176.870 0.162 0.000 1.150 180 L CA -0.232 54.685 54.840 0.128 0.000 0.917 180 L CB -0.274 41.848 42.059 0.106 0.000 1.104 180 L HN 0.090 nan 8.230 nan 0.000 0.445 181 R N 0.813 121.408 120.500 0.159 0.000 2.486 181 R HA 0.390 4.731 4.340 0.000 0.000 0.286 181 R C -0.387 176.095 176.300 0.304 0.000 0.999 181 R CA -0.241 55.956 56.100 0.161 0.000 0.993 181 R CB 0.974 31.312 30.300 0.063 0.000 1.084 181 R HN 0.028 nan 8.270 nan 0.000 0.487 182 T N 0.704 115.416 114.554 0.262 0.000 3.064 182 T HA 0.322 4.672 4.350 0.000 0.000 0.367 182 T C -0.993 173.857 174.700 0.251 0.000 1.202 182 T CA -1.016 61.282 62.100 0.330 0.000 1.133 182 T CB 0.425 69.446 68.868 0.256 0.000 1.074 182 T HN 0.442 nan 8.240 nan 0.000 0.519 183 D N 2.715 123.290 120.400 0.292 0.000 2.363 183 D HA 0.099 4.739 4.640 0.000 0.000 0.263 183 D C 0.343 176.734 176.300 0.151 0.000 1.258 183 D CA 0.347 54.462 54.000 0.190 0.000 0.907 183 D CB 1.209 42.117 40.800 0.180 0.000 1.107 183 D HN 0.504 nan 8.370 nan 0.000 0.495 184 S N 2.734 118.482 115.700 0.080 0.000 2.580 184 S HA 0.275 4.746 4.470 0.000 0.000 0.274 184 S C -2.223 172.387 174.600 0.016 0.000 1.329 184 S CA -1.276 56.924 58.200 -0.000 0.000 1.036 184 S CB 0.608 63.823 63.200 0.025 0.000 0.919 184 S HN 0.166 nan 8.310 nan 0.000 0.515 185 P HA 0.195 nan 4.420 nan 0.000 0.269 185 P C -0.974 176.390 177.300 0.107 0.000 1.215 185 P CA -0.228 62.929 63.100 0.096 0.000 0.780 185 P CB 0.311 32.013 31.700 0.003 0.000 0.898 186 K N 1.567 122.070 120.400 0.172 0.000 2.579 186 K HA 0.559 4.880 4.320 0.000 0.000 0.225 186 K C -1.345 175.392 176.600 0.228 0.000 0.992 186 K CA -0.557 55.823 56.287 0.156 0.000 1.018 186 K CB 0.940 33.517 32.500 0.129 0.000 1.249 186 K HN 0.530 nan 8.250 nan 0.000 0.489 187 A N 4.512 127.441 122.820 0.182 0.000 2.305 187 A HA 0.631 4.951 4.320 0.000 0.000 0.322 187 A C -0.759 176.949 177.584 0.207 0.000 1.187 187 A CA -0.469 51.670 52.037 0.170 0.000 0.825 187 A CB 0.450 19.493 19.000 0.072 0.000 1.164 187 A HN 0.886 nan 8.150 nan 0.000 0.498 188 H N -0.355 118.809 119.070 0.157 0.000 3.042 188 H HA 0.595 5.151 4.556 0.000 0.000 0.346 188 H C -1.831 173.650 175.328 0.256 0.000 1.294 188 H CA -0.876 55.253 56.048 0.135 0.000 1.141 188 H CB 0.580 30.378 29.762 0.060 0.000 1.872 188 H HN 0.383 nan 8.280 nan 0.000 0.541 189 V N 1.963 122.036 119.914 0.265 0.000 2.539 189 V HA 0.213 4.333 4.120 0.000 0.000 0.292 189 V C 0.853 177.200 176.094 0.422 0.000 1.045 189 V CA -0.290 62.210 62.300 0.335 0.000 0.945 189 V CB 1.208 33.219 31.823 0.314 0.000 0.993 189 V HN 0.978 nan 8.190 nan 0.000 0.464 190 T N 1.518 116.361 114.554 0.483 0.000 3.203 190 T HA 0.224 4.574 4.350 0.000 0.000 0.183 190 T C 0.621 175.574 174.700 0.421 0.000 0.730 190 T CA 1.412 63.799 62.100 0.479 0.000 2.473 190 T CB 0.089 69.372 68.868 0.690 0.000 2.163 190 T HN 0.985 nan 8.240 nan 0.000 0.381 191 H N -1.251 117.954 119.070 0.225 0.000 5.095 191 H HA 0.041 4.597 4.556 0.000 0.000 0.089 191 H C -1.156 174.040 175.328 -0.220 0.000 1.320 191 H CA 0.680 56.739 56.048 0.019 0.000 0.455 191 H CB -0.600 29.206 29.762 0.073 0.000 1.551 191 H HN 0.755 nan 8.280 nan 0.000 0.105 192 H N -0.206 118.957 119.070 0.155 0.000 2.862 192 H HA -0.107 4.449 4.556 0.000 0.000 0.299 192 H C -2.856 172.464 175.328 -0.013 0.000 0.877 192 H CA 0.796 56.879 56.048 0.057 0.000 0.955 192 H CB -1.453 28.322 29.762 0.021 0.000 1.579 192 H HN 0.374 nan 8.280 nan 0.000 0.321 193 P HA 0.296 nan 4.420 nan 0.000 0.310 193 P C 0.053 177.356 177.300 0.004 0.000 1.384 193 P CA 0.051 63.149 63.100 -0.002 0.000 0.858 193 P CB 0.795 32.538 31.700 0.072 0.000 2.156 194 R N -3.162 117.349 120.500 0.018 0.000 4.160 194 R HA -0.069 4.271 4.340 0.000 0.000 0.361 194 R C -0.118 176.179 176.300 -0.005 0.000 0.245 194 R CA 0.410 56.518 56.100 0.012 0.000 1.170 194 R CB -2.902 27.407 30.300 0.015 0.000 1.206 194 R HN 0.815 nan 8.270 nan 0.000 0.452 195 S N -0.208 115.490 115.700 -0.003 0.000 3.336 195 S HA -0.210 4.260 4.470 0.000 0.000 0.857 195 S C 0.040 174.633 174.600 -0.011 0.000 1.137 195 S CA 1.312 59.506 58.200 -0.009 0.000 1.047 195 S CB 0.145 63.335 63.200 -0.017 0.000 0.728 195 S HN 0.639 nan 8.310 nan 0.000 0.266 196 K N 2.713 123.109 120.400 -0.008 0.000 2.401 196 K HA 0.406 4.726 4.320 0.000 0.000 0.278 196 K C 1.610 178.202 176.600 -0.014 0.000 1.018 196 K CA 0.812 57.095 56.287 -0.006 0.000 0.981 196 K CB -0.276 32.223 32.500 -0.002 0.000 0.933 196 K HN 1.626 nan 8.250 nan 0.000 0.477 197 G N 2.441 111.233 108.800 -0.014 0.000 2.267 197 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 197 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 197 G C 0.032 174.902 174.900 -0.049 0.000 0.998 197 G CA 0.600 45.687 45.100 -0.022 0.000 0.620 197 G HN 0.681 nan 8.290 nan 0.000 0.529 198 E N -0.438 119.728 120.200 -0.055 0.000 2.231 198 E HA 0.686 5.037 4.350 0.000 0.000 0.277 198 E C 0.399 176.933 176.600 -0.109 0.000 0.999 198 E CA -0.114 56.231 56.400 -0.092 0.000 0.827 198 E CB 1.853 31.505 29.700 -0.080 0.000 1.101 198 E HN 0.420 nan 8.360 nan 0.000 0.393 199 V N 2.255 122.051 119.914 -0.197 0.000 3.079 199 V HA -0.008 4.112 4.120 0.000 0.000 0.232 199 V C -0.826 174.987 176.094 -0.468 0.000 1.594 199 V CA 0.850 62.979 62.300 -0.285 0.000 1.153 199 V CB 0.218 31.875 31.823 -0.277 0.000 1.049 199 V HN 0.970 nan 8.190 nan 0.000 0.448 200 T N 2.616 116.899 114.554 -0.451 0.000 2.109 200 T HA -0.189 4.162 4.350 0.000 0.000 0.561 200 T C -0.423 173.892 174.700 -0.643 0.000 0.876 200 T CA 0.893 62.686 62.100 -0.512 0.000 2.982 200 T CB -1.352 67.238 68.868 -0.463 0.000 1.780 200 T HN 0.418 nan 8.240 nan 0.000 0.436 201 L N 1.892 122.750 121.223 -0.607 0.000 2.418 201 L HA 0.666 5.006 4.340 0.000 0.000 0.265 201 L C 0.823 177.573 176.870 -0.200 0.000 1.143 201 L CA -0.443 54.130 54.840 -0.444 0.000 0.809 201 L CB 0.901 42.640 42.059 -0.534 0.000 1.124 201 L HN 0.494 nan 8.230 nan 0.000 0.456 202 R N 1.640 122.200 120.500 0.100 0.000 2.539 202 R HA 0.276 4.616 4.340 0.000 0.000 0.295 202 R C -1.406 175.077 176.300 0.305 0.000 1.138 202 R CA -0.302 55.887 56.100 0.149 0.000 0.936 202 R CB 1.201 31.505 30.300 0.006 0.000 1.182 202 R HN 0.679 nan 8.270 nan 0.000 0.459 203 c N 6.443 125.251 118.600 0.346 0.000 2.373 203 c HA 0.588 5.159 4.570 0.000 0.000 0.354 203 c C -0.539 173.597 174.090 0.078 0.000 1.249 203 c CA -0.529 55.890 56.329 0.150 0.000 1.784 203 c CB -0.992 41.415 42.510 -0.173 0.000 2.408 203 c HN 0.832 nan 8.230 nan 0.000 0.542 204 W N 3.874 125.123 121.300 -0.085 0.000 2.481 204 W HA 0.705 5.366 4.660 0.000 0.000 0.369 204 W C 0.040 176.541 176.519 -0.030 0.000 1.235 204 W CA -0.316 57.016 57.345 -0.021 0.000 1.344 204 W CB 1.064 30.378 29.460 -0.243 0.000 1.360 204 W HN 0.887 nan 8.180 nan 0.000 0.658 205 A N 1.207 124.282 122.820 0.424 0.000 2.540 205 A HA 0.827 5.147 4.320 0.000 0.000 0.297 205 A C -1.935 175.950 177.584 0.502 0.000 1.056 205 A CA -0.518 51.736 52.037 0.362 0.000 0.700 205 A CB 0.702 19.861 19.000 0.265 0.000 1.280 205 A HN 0.532 nan 8.150 nan 0.000 0.398 206 L N 0.430 121.912 121.223 0.430 0.000 2.479 206 L HA 0.828 5.168 4.340 0.000 0.000 0.255 206 L C 1.241 178.252 176.870 0.235 0.000 1.026 206 L CA 0.429 55.468 54.840 0.332 0.000 0.842 206 L CB 1.855 44.066 42.059 0.253 0.000 1.444 206 L HN 1.828 nan 8.230 nan 0.000 0.409 207 G N 0.276 109.106 108.800 0.049 0.000 2.196 207 G HA2 -0.317 3.644 3.960 0.000 0.000 0.268 207 G HA3 -0.317 3.644 3.960 0.000 0.000 0.268 207 G C 0.175 175.082 174.900 0.011 0.000 0.975 207 G CA 0.795 45.888 45.100 -0.011 0.000 0.648 207 G HN 0.702 nan 8.290 nan 0.000 0.538 208 F N -1.030 118.986 119.950 0.110 0.000 2.435 208 F HA 0.716 5.243 4.527 0.000 0.000 0.316 208 F C 0.068 176.079 175.800 0.352 0.000 1.220 208 F CA -1.401 56.650 58.000 0.085 0.000 1.241 208 F CB 0.500 39.410 39.000 -0.150 0.000 1.234 208 F HN 0.336 nan 8.300 nan 0.000 0.569 209 Y N 1.719 122.306 120.300 0.478 0.000 2.357 209 Y HA 0.413 4.963 4.550 0.000 0.000 0.319 209 Y C -3.103 173.109 175.900 0.520 0.000 1.225 209 Y CA -2.513 55.874 58.100 0.478 0.000 1.095 209 Y CB 1.591 40.220 38.460 0.282 0.000 1.302 209 Y HN 0.528 nan 8.280 nan 0.000 0.429 210 P HA 0.292 nan 4.420 nan 0.000 0.276 210 P C 0.143 177.590 177.300 0.246 0.000 1.261 210 P CA 0.188 63.138 63.100 -0.250 0.000 0.800 210 P CB 1.189 32.648 31.700 -0.401 0.000 1.066 211 A N 0.253 123.078 122.820 0.007 0.000 2.245 211 A HA -0.154 4.166 4.320 0.000 0.000 0.217 211 A C 0.379 178.003 177.584 0.067 0.000 1.171 211 A CA 1.131 53.176 52.037 0.014 0.000 0.688 211 A CB -1.589 16.888 19.000 -0.871 0.000 0.781 211 A HN 0.548 nan 8.150 nan 0.000 0.479 212 D N -0.295 120.042 120.400 -0.105 0.000 2.342 212 D HA 0.500 5.141 4.640 0.000 0.000 0.260 212 D C -0.441 175.655 176.300 -0.339 0.000 1.278 212 D CA 0.635 54.507 54.000 -0.212 0.000 0.910 212 D CB 0.545 41.204 40.800 -0.235 0.000 1.079 212 D HN 0.402 nan 8.370 nan 0.000 0.496 213 I N 1.231 121.647 120.570 -0.256 0.000 2.913 213 I HA 0.376 4.546 4.170 0.000 0.000 0.302 213 I C -1.205 174.826 176.117 -0.145 0.000 1.246 213 I CA -0.472 60.666 61.300 -0.270 0.000 1.010 213 I CB 2.240 39.905 38.000 -0.559 0.000 1.259 213 I HN 0.116 nan 8.210 nan 0.000 0.434 214 T N 6.884 121.405 114.554 -0.055 0.000 2.930 214 T HA 0.440 4.790 4.350 0.000 0.000 0.313 214 T C -0.850 173.916 174.700 0.110 0.000 1.019 214 T CA -0.457 61.636 62.100 -0.012 0.000 1.004 214 T CB 0.818 69.623 68.868 -0.106 0.000 0.987 214 T HN 0.142 nan 8.240 nan 0.000 0.456 215 L N 4.325 125.572 121.223 0.039 0.000 2.292 215 L HA 0.642 4.982 4.340 0.000 0.000 0.284 215 L C 0.783 177.676 176.870 0.037 0.000 1.065 215 L CA -0.311 54.543 54.840 0.023 0.000 0.806 215 L CB 0.569 42.611 42.059 -0.028 0.000 1.175 215 L HN 0.801 nan 8.230 nan 0.000 0.431 216 T N -1.411 113.157 114.554 0.024 0.000 2.949 216 T HA 0.384 4.734 4.350 0.000 0.000 0.300 216 T C -0.699 173.985 174.700 -0.026 0.000 0.988 216 T CA -0.734 61.401 62.100 0.058 0.000 0.993 216 T CB 0.497 69.453 68.868 0.147 0.000 0.984 216 T HN 0.335 nan 8.240 nan 0.000 0.442 217 W N 2.126 123.477 121.300 0.085 0.000 2.190 217 W HA 0.470 5.130 4.660 0.001 0.000 0.330 217 W C 0.675 177.254 176.519 0.099 0.000 1.299 217 W CA -0.024 57.375 57.345 0.090 0.000 1.215 217 W CB 0.712 30.217 29.460 0.076 0.000 1.147 217 W HN 0.614 nan 8.180 nan 0.000 0.563 218 Q N 2.467 122.527 119.800 0.434 0.000 2.340 218 Q HA 0.340 4.680 4.340 0.000 0.000 0.276 218 Q C -1.600 174.548 176.000 0.247 0.000 1.048 218 Q CA -1.320 54.643 55.803 0.267 0.000 0.832 218 Q CB 2.442 31.274 28.738 0.157 0.000 1.373 218 Q HN 0.335 nan 8.270 nan 0.000 0.409 219 L N 4.661 125.975 121.223 0.152 0.000 2.314 219 L HA 0.244 4.584 4.340 0.000 0.000 0.275 219 L C 0.441 177.326 176.870 0.026 0.000 1.068 219 L CA 0.578 55.447 54.840 0.047 0.000 0.894 219 L CB -0.213 41.847 42.059 0.001 0.000 1.275 219 L HN 0.872 nan 8.230 nan 0.000 0.432 220 N N 2.837 121.551 118.700 0.024 0.000 1.678 220 N HA -0.223 4.518 4.740 0.000 0.000 0.212 220 N C 0.616 176.148 175.510 0.036 0.000 1.147 220 N CA 1.746 54.808 53.050 0.019 0.000 4.069 220 N CB -1.554 36.936 38.487 0.005 0.000 0.680 220 N HN 0.764 nan 8.380 nan 0.000 0.280 221 G N 0.417 109.245 108.800 0.046 0.000 4.616 221 G HA2 0.107 4.067 3.960 0.000 0.000 0.214 221 G HA3 0.107 4.067 3.960 0.000 0.000 0.214 221 G C -0.660 174.273 174.900 0.055 0.000 0.653 221 G CA 0.457 45.588 45.100 0.052 0.000 0.816 221 G HN 0.928 nan 8.290 nan 0.000 0.601 222 E N 2.053 122.285 120.200 0.053 0.000 2.105 222 E HA 0.481 4.831 4.350 0.000 0.000 0.285 222 E C -0.661 175.986 176.600 0.078 0.000 1.055 222 E CA -0.660 55.771 56.400 0.052 0.000 0.843 222 E CB 0.908 30.631 29.700 0.039 0.000 1.067 222 E HN 0.019 nan 8.360 nan 0.000 0.398 223 E N 3.516 123.763 120.200 0.078 0.000 2.498 223 E HA -0.037 4.313 4.350 0.000 0.000 0.252 223 E C -0.067 176.603 176.600 0.116 0.000 1.025 223 E CA -0.081 56.381 56.400 0.103 0.000 0.938 223 E CB 0.468 30.215 29.700 0.078 0.000 0.947 223 E HN 0.541 nan 8.360 nan 0.000 0.478 224 L N 4.752 126.079 121.223 0.174 0.000 2.448 224 L HA 0.034 4.374 4.340 0.000 0.000 0.278 224 L C 0.691 177.654 176.870 0.155 0.000 1.201 224 L CA 0.670 55.615 54.840 0.174 0.000 1.036 224 L CB -0.881 41.340 42.059 0.269 0.000 1.325 224 L HN 0.391 nan 8.230 nan 0.000 0.441 225 T N 0.740 115.353 114.554 0.098 0.000 3.037 225 T HA -0.006 4.345 4.350 0.000 0.000 0.251 225 T C 0.867 175.596 174.700 0.048 0.000 1.079 225 T CA -0.086 62.058 62.100 0.075 0.000 1.067 225 T CB 0.141 69.040 68.868 0.052 0.000 0.948 225 T HN 0.387 nan 8.240 nan 0.000 0.496 226 Q N 2.452 122.275 119.800 0.038 0.000 2.271 226 Q HA 0.081 4.421 4.340 0.000 0.000 0.273 226 Q C -0.318 175.681 176.000 -0.002 0.000 1.051 226 Q CA 0.365 56.178 55.803 0.016 0.000 0.901 226 Q CB -0.308 28.438 28.738 0.014 0.000 1.174 226 Q HN 0.133 nan 8.270 nan 0.000 0.385 227 D N 2.419 122.816 120.400 -0.003 0.000 2.792 227 D HA -0.270 4.370 4.640 0.000 0.000 0.231 227 D C -0.586 175.706 176.300 -0.014 0.000 1.160 227 D CA 1.013 55.005 54.000 -0.014 0.000 0.697 227 D CB -1.243 39.539 40.800 -0.030 0.000 1.070 227 D HN 0.691 nan 8.370 nan 0.000 0.426 228 M N 0.809 120.418 119.600 0.014 0.000 2.292 228 M HA -0.015 4.466 4.480 0.000 0.000 0.342 228 M C 0.200 176.539 176.300 0.066 0.000 1.538 228 M CA 0.304 55.632 55.300 0.047 0.000 1.163 228 M CB 0.433 33.091 32.600 0.096 0.000 1.823 228 M HN -0.170 nan 8.290 nan 0.000 0.462 229 E N 6.053 126.313 120.200 0.100 0.000 2.166 229 E HA 0.184 4.535 4.350 0.000 0.000 0.279 229 E C -1.161 175.514 176.600 0.124 0.000 1.095 229 E CA 0.120 56.612 56.400 0.153 0.000 0.888 229 E CB 0.360 30.258 29.700 0.331 0.000 1.041 229 E HN 0.697 nan 8.360 nan 0.000 0.414 230 L N 3.821 125.033 121.223 -0.018 0.000 2.287 230 L HA 0.327 4.667 4.340 0.000 0.000 0.287 230 L C 0.161 176.847 176.870 -0.307 0.000 1.022 230 L CA -0.765 53.999 54.840 -0.126 0.000 0.814 230 L CB 1.806 43.826 42.059 -0.065 0.000 1.217 230 L HN 0.177 nan 8.230 nan 0.000 0.420 231 V N 3.901 123.456 119.914 -0.598 0.000 2.644 231 V HA 0.239 4.359 4.120 0.000 0.000 0.295 231 V C 0.300 176.184 176.094 -0.350 0.000 1.053 231 V CA -0.416 61.485 62.300 -0.665 0.000 0.987 231 V CB 1.816 32.806 31.823 -1.388 0.000 1.006 231 V HN 0.778 nan 8.190 nan 0.000 0.472 232 E N 2.936 122.996 120.200 -0.233 0.000 2.376 232 E HA 0.067 4.417 4.350 0.000 0.000 0.266 232 E C -0.297 176.259 176.600 -0.074 0.000 1.009 232 E CA -0.152 56.175 56.400 -0.122 0.000 0.902 232 E CB 0.655 30.310 29.700 -0.076 0.000 0.972 232 E HN 0.825 nan 8.360 nan 0.000 0.439 233 T N 5.751 120.297 114.554 -0.013 0.000 2.738 233 T HA -0.017 4.333 4.350 0.000 0.000 0.277 233 T C 0.133 174.918 174.700 0.141 0.000 0.981 233 T CA 0.363 62.522 62.100 0.098 0.000 1.211 233 T CB -0.215 68.724 68.868 0.119 0.000 0.932 233 T HN 0.350 nan 8.240 nan 0.000 0.522 234 R N 4.208 124.825 120.500 0.194 0.000 2.668 234 R HA 0.680 5.020 4.340 0.000 0.000 0.279 234 R C -2.960 173.525 176.300 0.307 0.000 0.976 234 R CA -2.470 53.759 56.100 0.215 0.000 0.978 234 R CB 0.526 30.891 30.300 0.109 0.000 1.133 234 R HN 0.233 nan 8.270 nan 0.000 0.484 235 P HA 0.122 nan 4.420 nan 0.000 0.282 235 P C -0.399 176.792 177.300 -0.183 0.000 1.249 235 P CA -0.496 62.506 63.100 -0.163 0.000 0.806 235 P CB 1.656 33.282 31.700 -0.123 0.000 0.984 236 A N 2.154 124.783 122.820 -0.320 0.000 2.072 236 A HA 0.341 4.661 4.320 0.000 0.000 0.216 236 A C 1.638 179.131 177.584 -0.152 0.000 1.156 236 A CA 1.376 53.303 52.037 -0.184 0.000 0.701 236 A CB -1.276 17.610 19.000 -0.190 0.000 0.816 236 A HN 0.705 nan 8.150 nan 0.000 0.458 237 G N -0.084 108.600 108.800 -0.193 0.000 2.232 237 G HA2 -0.249 3.712 3.960 0.000 0.000 0.226 237 G HA3 -0.249 3.712 3.960 0.000 0.000 0.226 237 G C 0.030 174.847 174.900 -0.138 0.000 0.996 237 G CA 0.545 45.565 45.100 -0.133 0.000 0.626 237 G HN 0.886 nan 8.290 nan 0.000 0.509 238 D N 0.007 120.305 120.400 -0.169 0.000 2.529 238 D HA 0.561 5.201 4.640 0.000 0.000 0.273 238 D C 1.571 177.741 176.300 -0.216 0.000 1.197 238 D CA 0.108 54.014 54.000 -0.155 0.000 1.070 238 D CB 0.230 40.954 40.800 -0.126 0.000 1.134 238 D HN 0.507 nan 8.370 nan 0.000 0.590 239 G N -1.491 107.195 108.800 -0.191 0.000 2.776 239 G HA2 0.082 4.043 3.960 0.000 0.000 0.209 239 G HA3 0.082 4.043 3.960 0.000 0.000 0.209 239 G C 0.661 175.401 174.900 -0.267 0.000 1.145 239 G CA 0.974 45.945 45.100 -0.215 0.000 0.791 239 G HN 0.752 nan 8.290 nan 0.000 0.530 240 T N -2.371 111.971 114.554 -0.353 0.000 2.910 240 T HA 0.730 5.080 4.350 0.000 0.000 0.279 240 T C -0.558 173.596 174.700 -0.911 0.000 0.989 240 T CA -0.820 61.049 62.100 -0.385 0.000 0.968 240 T CB 1.744 70.487 68.868 -0.207 0.000 1.135 240 T HN -0.089 nan 8.240 nan 0.000 0.562 241 F N -0.458 119.150 119.950 -0.570 0.000 2.611 241 F HA 0.607 5.134 4.527 0.000 0.000 0.324 241 F C 0.394 175.732 175.800 -0.770 0.000 1.061 241 F CA -1.012 56.605 58.000 -0.639 0.000 0.954 241 F CB 2.340 41.050 39.000 -0.484 0.000 1.301 241 F HN 0.571 nan 8.300 nan 0.000 0.482 242 Q N 0.758 120.559 119.800 0.002 0.000 2.496 242 Q HA 0.751 5.091 4.340 0.000 0.000 0.286 242 Q C -1.414 174.815 176.000 0.382 0.000 1.103 242 Q CA -1.368 54.581 55.803 0.244 0.000 0.813 242 Q CB 3.694 32.580 28.738 0.246 0.000 1.444 242 Q HN 0.579 nan 8.270 nan 0.000 0.443 243 K N 0.488 121.120 120.400 0.387 0.000 2.703 243 K HA 0.373 4.694 4.320 0.000 0.000 0.285 243 K C -2.110 174.583 176.600 0.155 0.000 1.014 243 K CA -0.590 55.796 56.287 0.166 0.000 0.858 243 K CB 1.448 34.068 32.500 0.201 0.000 1.467 243 K HN 0.772 nan 8.250 nan 0.000 0.383 244 W N 0.483 121.727 121.300 -0.092 0.000 2.988 244 W HA 0.839 5.499 4.660 0.000 0.000 0.355 244 W C -2.027 174.401 176.519 -0.151 0.000 1.233 244 W CA -0.981 56.195 57.345 -0.282 0.000 1.176 244 W CB 1.382 30.312 29.460 -0.882 0.000 1.477 244 W HN 0.785 nan 8.180 nan 0.000 0.582 245 A N 2.048 125.147 122.820 0.466 0.000 2.480 245 A HA 0.555 4.875 4.320 0.000 0.000 0.289 245 A C -0.665 177.254 177.584 0.558 0.000 1.044 245 A CA -0.259 52.062 52.037 0.473 0.000 0.761 245 A CB 1.073 20.262 19.000 0.314 0.000 1.289 245 A HN 0.918 nan 8.150 nan 0.000 0.401 246 S N 0.673 116.622 115.700 0.414 0.000 2.722 246 S HA 0.893 5.363 4.470 0.000 0.000 0.292 246 S C -0.443 174.063 174.600 -0.158 0.000 1.135 246 S CA -0.681 57.561 58.200 0.070 0.000 1.003 246 S CB 1.821 64.966 63.200 -0.092 0.000 1.067 246 S HN 1.971 nan 8.310 nan 0.000 0.546 247 V N 0.940 120.554 119.914 -0.499 0.000 2.924 247 V HA 0.488 4.608 4.120 0.000 0.000 0.300 247 V C -1.270 174.481 176.094 -0.571 0.000 1.227 247 V CA -0.686 61.259 62.300 -0.591 0.000 0.954 247 V CB 2.150 33.326 31.823 -1.078 0.000 1.055 247 V HN 0.973 nan 8.190 nan 0.000 0.429 248 V N 6.324 126.003 119.914 -0.391 0.000 2.509 248 V HA 0.678 4.798 4.120 0.000 0.000 0.284 248 V C -0.166 175.695 176.094 -0.389 0.000 1.047 248 V CA -0.301 61.787 62.300 -0.354 0.000 0.952 248 V CB 1.483 33.173 31.823 -0.222 0.000 0.988 248 V HN 0.634 nan 8.190 nan 0.000 0.469 249 V N 5.469 125.140 119.914 -0.405 0.000 2.841 249 V HA 0.411 4.531 4.120 0.000 0.000 0.310 249 V C -2.597 173.402 176.094 -0.158 0.000 1.090 249 V CA -1.942 60.139 62.300 -0.367 0.000 0.930 249 V CB 2.785 34.157 31.823 -0.752 0.000 1.014 249 V HN 0.672 nan 8.190 nan 0.000 0.425 250 P HA 0.133 nan 4.420 nan 0.000 0.269 250 P C -0.287 177.043 177.300 0.050 0.000 1.263 250 P CA -0.126 62.988 63.100 0.024 0.000 0.813 250 P CB 0.273 32.007 31.700 0.056 0.000 0.868 251 L N 3.965 125.194 121.223 0.010 0.000 2.706 251 L HA 0.084 4.424 4.340 0.000 0.000 0.282 251 L C 1.333 178.243 176.870 0.065 0.000 1.219 251 L CA 2.014 56.872 54.840 0.030 0.000 0.935 251 L CB -1.109 40.959 42.059 0.014 0.000 1.204 251 L HN 0.778 nan 8.230 nan 0.000 0.491 252 G N 3.070 111.927 108.800 0.096 0.000 2.213 252 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 252 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 252 G C 1.130 176.096 174.900 0.109 0.000 0.991 252 G CA 0.250 45.405 45.100 0.092 0.000 0.629 252 G HN 0.600 nan 8.290 nan 0.000 0.517 253 K N 0.729 121.223 120.400 0.158 0.000 2.366 253 K HA 0.078 4.399 4.320 0.000 0.000 0.198 253 K C 0.587 177.334 176.600 0.246 0.000 1.044 253 K CA 0.509 56.902 56.287 0.177 0.000 0.973 253 K CB -0.031 32.609 32.500 0.233 0.000 0.767 253 K HN 0.615 nan 8.250 nan 0.000 0.475 254 E N 1.941 122.329 120.200 0.314 0.000 2.406 254 E HA -0.090 4.260 4.350 0.000 0.000 0.247 254 E C 0.710 177.445 176.600 0.225 0.000 1.160 254 E CA 0.474 57.082 56.400 0.348 0.000 0.950 254 E CB 0.226 30.093 29.700 0.279 0.000 0.993 254 E HN 0.107 nan 8.360 nan 0.000 0.472 255 Q N 1.961 121.883 119.800 0.204 0.000 1.903 255 Q HA 0.006 4.347 4.340 0.000 0.000 0.149 255 Q C 0.665 176.736 176.000 0.118 0.000 0.581 255 Q CA 0.004 55.882 55.803 0.125 0.000 0.869 255 Q CB -0.356 28.420 28.738 0.063 0.000 1.030 255 Q HN 0.387 nan 8.270 nan 0.000 0.269 256 N N -0.256 118.470 118.700 0.043 0.000 2.370 256 N HA 0.106 4.847 4.740 0.000 0.000 0.198 256 N C -0.944 174.565 175.510 -0.002 0.000 1.156 256 N CA 0.042 53.087 53.050 -0.009 0.000 0.839 256 N CB 0.307 38.766 38.487 -0.048 0.000 0.989 256 N HN 0.017 nan 8.380 nan 0.000 0.468 257 Y N 0.101 120.506 120.300 0.174 0.000 2.320 257 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 257 Y C 0.091 176.244 175.900 0.423 0.000 1.055 257 Y CA -0.589 57.690 58.100 0.299 0.000 1.143 257 Y CB 1.563 40.154 38.460 0.219 0.000 1.193 257 Y HN -0.074 nan 8.280 nan 0.000 0.477 258 T N -0.536 114.371 114.554 0.589 0.000 3.483 258 T HA 0.377 4.727 4.350 0.000 0.000 0.329 258 T C -0.835 173.785 174.700 -0.133 0.000 1.014 258 T CA -1.079 61.124 62.100 0.171 0.000 1.056 258 T CB -0.576 68.355 68.868 0.103 0.000 1.090 258 T HN 0.830 nan 8.240 nan 0.000 0.460 259 c N 3.888 122.030 118.600 -0.764 0.000 2.415 259 c HA 0.808 5.378 4.570 0.000 0.000 0.369 259 c C 0.759 174.618 174.090 -0.385 0.000 1.279 259 c CA -0.999 54.855 56.329 -0.792 0.000 1.886 259 c CB -0.298 41.458 42.510 -1.257 0.000 2.468 259 c HN 0.902 nan 8.230 nan 0.000 0.553 260 R N 2.451 122.818 120.500 -0.222 0.000 2.580 260 R HA 0.765 5.105 4.340 0.000 0.000 0.267 260 R C -0.510 175.611 176.300 -0.298 0.000 1.125 260 R CA -0.471 55.476 56.100 -0.254 0.000 1.188 260 R CB 1.055 31.212 30.300 -0.238 0.000 1.155 260 R HN 0.709 nan 8.270 nan 0.000 0.586 261 V N 1.161 120.797 119.914 -0.464 0.000 2.925 261 V HA 0.432 4.553 4.120 0.000 0.000 0.311 261 V C -1.503 174.275 176.094 -0.527 0.000 1.104 261 V CA -0.732 61.384 62.300 -0.308 0.000 0.954 261 V CB 2.050 33.771 31.823 -0.169 0.000 1.022 261 V HN 0.574 nan 8.190 nan 0.000 0.427 262 Y N 2.370 122.637 120.300 -0.055 0.000 2.442 262 Y HA 0.813 5.363 4.550 0.000 0.000 0.344 262 Y C -0.246 175.654 175.900 -0.000 0.000 0.976 262 Y CA -0.658 57.420 58.100 -0.035 0.000 1.040 262 Y CB 2.105 40.527 38.460 -0.064 0.000 1.228 262 Y HN 0.803 nan 8.280 nan 0.000 0.451 263 H N -0.493 118.603 119.070 0.044 0.000 3.043 263 H HA 0.233 4.789 4.556 0.000 0.000 0.317 263 H C 0.015 175.351 175.328 0.013 0.000 1.321 263 H CA -0.515 55.525 56.048 -0.014 0.000 1.243 263 H CB 1.633 31.360 29.762 -0.060 0.000 1.924 263 H HN 0.756 nan 8.280 nan 0.000 0.527 264 E N 2.067 122.250 120.200 -0.028 0.000 2.110 264 E HA -0.062 4.288 4.350 0.000 0.000 0.193 264 E C 1.086 177.784 176.600 0.164 0.000 0.988 264 E CA 1.081 57.513 56.400 0.053 0.000 0.804 264 E CB 0.065 29.753 29.700 -0.021 0.000 0.745 264 E HN 0.582 nan 8.360 nan 0.000 0.458 265 G N 1.094 110.093 108.800 0.333 0.000 3.639 265 G HA2 0.323 4.283 3.960 0.000 0.000 0.279 265 G HA3 0.323 4.283 3.960 0.000 0.000 0.279 265 G C -0.400 174.584 174.900 0.139 0.000 1.312 265 G CA -0.166 45.069 45.100 0.226 0.000 1.355 265 G HN -0.089 nan 8.290 nan 0.000 0.595 266 L N -0.694 120.601 121.223 0.120 0.000 2.359 266 L HA 0.659 4.999 4.340 0.000 0.000 0.256 266 L C -1.731 175.169 176.870 0.049 0.000 1.026 266 L CA -1.797 53.083 54.840 0.067 0.000 0.828 266 L CB 2.322 44.420 42.059 0.064 0.000 1.406 266 L HN -0.092 nan 8.230 nan 0.000 0.413 267 P HA 0.096 nan 4.420 nan 0.000 0.216 267 P C -1.265 176.042 177.300 0.013 0.000 1.156 267 P CA 0.629 63.742 63.100 0.021 0.000 0.855 267 P CB 0.287 31.995 31.700 0.014 0.000 0.786 268 E N -2.255 117.941 120.200 -0.006 0.000 2.388 268 E HA 0.412 4.762 4.350 0.000 0.000 0.280 268 E C -3.092 173.459 176.600 -0.082 0.000 1.019 268 E CA -2.395 53.990 56.400 -0.025 0.000 0.806 268 E CB 0.196 29.882 29.700 -0.023 0.000 1.246 268 E HN -0.268 nan 8.360 nan 0.000 0.443 269 P HA -0.050 nan 4.420 nan 0.000 0.260 269 P C -0.800 176.339 177.300 -0.268 0.000 1.172 269 P CA -0.149 62.734 63.100 -0.362 0.000 0.760 269 P CB 0.228 31.499 31.700 -0.715 0.000 0.773 270 L N 4.653 125.724 121.223 -0.253 0.000 2.407 270 L HA 0.136 4.476 4.340 0.000 0.000 0.282 270 L C 0.356 177.117 176.870 -0.182 0.000 1.110 270 L CA 0.777 55.520 54.840 -0.162 0.000 0.863 270 L CB -0.270 41.722 42.059 -0.110 0.000 1.207 270 L HN 0.312 nan 8.230 nan 0.000 0.454 271 T N 5.985 120.458 114.554 -0.135 0.000 2.780 271 T HA 0.565 4.915 4.350 0.000 0.000 0.294 271 T C 0.146 174.793 174.700 -0.089 0.000 0.949 271 T CA -0.232 61.796 62.100 -0.119 0.000 1.074 271 T CB 0.568 69.389 68.868 -0.079 0.000 0.910 271 T HN 0.346 nan 8.240 nan 0.000 0.501 272 L N 0.000 121.151 121.223 -0.119 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 272 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502