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 3pyo_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 3 V N 0.934 120.808 119.914 -0.065 0.000 2.971 3 V HA 0.461 4.581 4.120 0.000 0.000 0.309 3 V C -0.524 175.514 176.094 -0.092 0.000 1.130 3 V CA -0.806 61.447 62.300 -0.079 0.000 0.964 3 V CB 1.987 33.786 31.823 -0.040 0.000 1.029 3 V HN 0.491 nan 8.190 nan 0.000 0.427 4 K N 2.317 122.642 120.400 -0.125 0.000 2.234 4 K HA 0.544 4.864 4.320 0.000 0.000 0.282 4 K C -0.443 176.020 176.600 -0.230 0.000 1.039 4 K CA -0.439 55.727 56.287 -0.202 0.000 0.928 4 K CB 0.827 33.167 32.500 -0.266 0.000 1.039 4 K HN 0.581 nan 8.250 nan 0.000 0.470 5 K N 2.167 122.408 120.400 -0.265 0.000 2.416 5 K HA 0.521 4.841 4.320 0.000 0.000 0.244 5 K C -0.985 175.365 176.600 -0.417 0.000 1.044 5 K CA -0.337 55.853 56.287 -0.161 0.000 0.972 5 K CB 0.597 33.065 32.500 -0.054 0.000 1.286 5 K HN 0.347 nan 8.250 nan 0.000 0.500 6 F N 0.077 120.032 119.950 0.008 0.000 2.574 6 F HA 0.323 4.850 4.527 0.000 0.000 0.313 6 F C -0.124 175.677 175.800 0.001 0.000 1.130 6 F CA -0.956 57.064 58.000 0.033 0.000 0.936 6 F CB 1.935 40.933 39.000 -0.003 0.000 1.219 6 F HN 0.182 nan 8.300 nan 0.000 0.445 7 K N 4.848 125.394 120.400 0.242 0.000 2.448 7 K HA 0.135 4.455 4.320 0.000 0.000 0.278 7 K C -2.134 174.545 176.600 0.132 0.000 1.009 7 K CA -1.239 55.153 56.287 0.174 0.000 0.995 7 K CB 0.638 33.263 32.500 0.207 0.000 0.917 7 K HN 0.197 nan 8.250 nan 0.000 0.481 8 P HA -0.002 nan 4.420 nan 0.000 0.230 8 P C -0.692 176.555 177.300 -0.088 0.000 1.791 8 P CA -0.075 62.936 63.100 -0.149 0.000 1.020 8 P CB -0.613 30.988 31.700 -0.164 0.000 1.977 9 Y N -0.417 119.881 120.300 -0.003 0.000 2.553 9 Y HA 0.332 4.882 4.550 0.000 0.000 0.303 9 Y C 0.595 176.487 175.900 -0.012 0.000 1.194 9 Y CA -0.443 57.656 58.100 -0.001 0.000 1.305 9 Y CB -0.500 37.971 38.460 0.018 0.000 1.045 9 Y HN 0.160 nan 8.280 nan 0.000 0.514 10 T N -0.062 114.355 114.554 -0.228 0.000 3.003 10 T HA 0.286 4.636 4.350 0.000 0.000 0.354 10 T C -3.317 171.262 174.700 -0.202 0.000 1.651 10 T CA -1.472 60.526 62.100 -0.169 0.000 1.103 10 T CB 1.508 70.277 68.868 -0.166 0.000 1.450 10 T HN -0.110 nan 8.240 nan 0.000 0.484 11 P HA 0.186 nan 4.420 nan 0.000 0.271 11 P C 0.717 177.957 177.300 -0.099 0.000 1.244 11 P CA 1.245 64.288 63.100 -0.095 0.000 0.793 11 P CB 0.539 32.217 31.700 -0.036 0.000 0.984 12 S N -1.397 114.286 115.700 -0.028 0.000 2.884 12 S HA -0.293 4.177 4.470 0.000 0.000 0.274 12 S C 1.250 175.789 174.600 -0.102 0.000 1.308 12 S CA 1.584 59.778 58.200 -0.010 0.000 1.340 12 S CB -2.039 61.132 63.200 -0.048 0.000 1.657 12 S HN 0.647 nan 8.310 nan 0.000 0.699 13 R N 1.953 122.327 120.500 -0.209 0.000 2.335 13 R HA 0.352 4.692 4.340 0.000 0.000 0.210 13 R C 2.140 178.268 176.300 -0.287 0.000 0.892 13 R CA 0.510 56.410 56.100 -0.334 0.000 1.048 13 R CB -0.000 29.978 30.300 -0.536 0.000 1.067 13 R HN 0.778 nan 8.270 nan 0.000 0.524 14 R N -1.007 119.290 120.500 -0.338 0.000 2.240 14 R HA 0.068 4.408 4.340 0.000 0.000 0.203 14 R C 0.414 176.378 176.300 -0.560 0.000 1.011 14 R CA 1.091 56.906 56.100 -0.476 0.000 1.007 14 R CB -0.035 29.862 30.300 -0.672 0.000 0.911 14 R HN 0.206 nan 8.270 nan 0.000 0.468 15 F N 0.377 120.313 119.950 -0.023 0.000 2.727 15 F HA 0.327 4.854 4.527 0.000 0.000 0.302 15 F C 1.119 176.930 175.800 0.018 0.000 1.107 15 F CA -0.864 57.135 58.000 -0.003 0.000 1.277 15 F CB 0.301 39.286 39.000 -0.025 0.000 1.079 15 F HN -0.106 nan 8.300 nan 0.000 0.594 16 M N 2.944 122.626 119.600 0.137 0.000 2.303 16 M HA 0.133 4.613 4.480 0.000 0.000 0.350 16 M C 0.014 176.463 176.300 0.247 0.000 1.518 16 M CA 0.529 55.884 55.300 0.092 0.000 1.070 16 M CB 0.268 32.809 32.600 -0.099 0.000 1.910 16 M HN 0.224 nan 8.290 nan 0.000 0.458 17 T N 2.578 117.264 114.554 0.221 0.000 2.930 17 T HA 0.780 5.130 4.350 0.000 0.000 0.290 17 T C -0.754 174.089 174.700 0.239 0.000 1.052 17 T CA -0.926 61.328 62.100 0.257 0.000 1.017 17 T CB 2.060 71.007 68.868 0.133 0.000 1.137 17 T HN 0.724 nan 8.240 nan 0.000 0.511 18 V N 0.358 120.395 119.914 0.205 0.000 2.852 18 V HA 0.737 4.857 4.120 0.000 0.000 0.300 18 V C -0.206 175.857 176.094 -0.052 0.000 1.205 18 V CA -0.461 61.929 62.300 0.150 0.000 0.940 18 V CB 1.316 33.320 31.823 0.301 0.000 1.047 18 V HN 1.568 nan 8.190 nan 0.000 0.429 19 A N 4.480 127.193 122.820 -0.178 0.000 2.406 19 A HA 0.523 4.843 4.320 0.000 0.000 0.243 19 A C 0.004 177.163 177.584 -0.708 0.000 1.082 19 A CA 0.357 52.190 52.037 -0.340 0.000 0.786 19 A CB 0.073 18.928 19.000 -0.241 0.000 1.029 19 A HN 1.200 nan 8.150 nan 0.000 0.495 20 D N 0.022 120.146 120.400 -0.460 0.000 2.343 20 D HA 0.214 4.854 4.640 0.000 0.000 0.255 20 D C -0.565 175.480 176.300 -0.424 0.000 1.187 20 D CA -0.215 53.548 54.000 -0.394 0.000 0.875 20 D CB 0.280 40.978 40.800 -0.169 0.000 1.136 20 D HN 0.315 nan 8.370 nan 0.000 0.469 21 F N 0.904 120.857 119.950 0.005 0.000 2.701 21 F HA 0.053 4.580 4.527 0.000 0.000 0.295 21 F C 2.232 178.033 175.800 0.001 0.000 1.165 21 F CA -0.398 57.605 58.000 0.004 0.000 1.399 21 F CB -0.125 38.858 39.000 -0.028 0.000 0.996 21 F HN 0.347 nan 8.300 nan 0.000 0.513 22 S N -0.995 114.753 115.700 0.080 0.000 2.428 22 S HA -0.144 4.326 4.470 0.000 0.000 0.230 22 S C 1.856 176.487 174.600 0.051 0.000 1.014 22 S CA 0.761 58.995 58.200 0.056 0.000 0.957 22 S CB -0.146 63.064 63.200 0.016 0.000 0.784 22 S HN 0.327 nan 8.310 nan 0.000 0.499 23 E N 1.106 121.335 120.200 0.049 0.000 2.110 23 E HA 0.083 4.433 4.350 0.000 0.000 0.193 23 E C 0.801 177.438 176.600 0.061 0.000 0.988 23 E CA 0.202 56.628 56.400 0.044 0.000 0.804 23 E CB -0.249 29.472 29.700 0.035 0.000 0.745 23 E HN 0.588 nan 8.360 nan 0.000 0.458 24 I N 2.142 122.772 120.570 0.100 0.000 2.598 24 I HA -0.089 4.081 4.170 0.000 0.000 0.284 24 I C 0.516 176.670 176.117 0.061 0.000 1.140 24 I CA 0.322 61.678 61.300 0.094 0.000 1.420 24 I CB 0.675 38.758 38.000 0.139 0.000 1.387 24 I HN -0.104 nan 8.210 nan 0.000 0.553 25 T N 7.505 122.084 114.554 0.042 0.000 2.888 25 T HA 0.036 4.386 4.350 0.000 0.000 0.301 25 T C 0.417 175.136 174.700 0.031 0.000 1.001 25 T CA -0.337 61.783 62.100 0.032 0.000 1.147 25 T CB 0.033 68.917 68.868 0.026 0.000 0.931 25 T HN 0.498 nan 8.240 nan 0.000 0.541 26 K N 4.079 124.496 120.400 0.027 0.000 2.166 26 K HA 0.017 4.337 4.320 0.000 0.000 0.258 26 K C 0.142 176.753 176.600 0.019 0.000 1.207 26 K CA 0.347 56.646 56.287 0.021 0.000 1.227 26 K CB -0.328 32.183 32.500 0.017 0.000 0.872 26 K HN 0.527 nan 8.250 nan 0.000 0.426 27 T N 1.350 115.914 114.554 0.017 0.000 3.583 27 T HA 0.005 4.355 4.350 0.000 0.000 0.274 27 T C 0.492 175.200 174.700 0.013 0.000 0.698 27 T CA -0.584 61.528 62.100 0.020 0.000 1.262 27 T CB 0.340 69.228 68.868 0.034 0.000 1.000 27 T HN 0.567 nan 8.240 nan 0.000 0.528 28 E N 2.695 122.893 120.200 -0.004 0.000 2.031 28 E HA -0.002 4.348 4.350 0.000 0.000 0.193 28 E C -1.540 175.066 176.600 0.010 0.000 0.994 28 E CA 0.903 57.293 56.400 -0.017 0.000 0.800 28 E CB -0.674 29.004 29.700 -0.036 0.000 0.752 28 E HN 0.466 nan 8.360 nan 0.000 0.447 29 P HA 0.017 nan 4.420 nan 0.000 0.265 29 P C -0.561 176.771 177.300 0.052 0.000 1.222 29 P CA 0.309 63.428 63.100 0.030 0.000 0.767 29 P CB 0.373 32.088 31.700 0.026 0.000 0.801 30 E N 2.241 122.479 120.200 0.063 0.000 2.409 30 E HA 0.018 4.368 4.350 0.000 0.000 0.257 30 E C 0.264 176.924 176.600 0.101 0.000 1.150 30 E CA -0.296 56.165 56.400 0.103 0.000 0.942 30 E CB 0.445 30.201 29.700 0.094 0.000 0.979 30 E HN 0.115 nan 8.360 nan 0.000 0.447 31 K N 1.518 122.005 120.400 0.146 0.000 2.081 31 K HA -0.027 4.293 4.320 0.000 0.000 0.230 31 K C 1.097 177.689 176.600 -0.014 0.000 1.199 31 K CA 0.223 56.526 56.287 0.028 0.000 1.130 31 K CB -0.959 31.474 32.500 -0.112 0.000 1.386 31 K HN 0.490 nan 8.250 nan 0.000 0.280 32 S N 2.981 118.686 115.700 0.008 0.000 2.414 32 S HA -0.257 4.213 4.470 0.000 0.000 0.241 32 S C 1.113 175.700 174.600 -0.021 0.000 1.079 32 S CA 1.774 59.974 58.200 -0.000 0.000 1.087 32 S CB -0.443 62.760 63.200 0.005 0.000 0.927 32 S HN 0.519 nan 8.310 nan 0.000 0.456 33 L N 0.390 121.593 121.223 -0.035 0.000 2.360 33 L HA 0.287 4.627 4.340 0.000 0.000 0.161 33 L C 1.244 178.073 176.870 -0.069 0.000 0.874 33 L CA -0.159 54.654 54.840 -0.046 0.000 1.257 33 L CB -1.127 40.905 42.059 -0.045 0.000 1.645 33 L HN 0.065 nan 8.230 nan 0.000 0.442 34 V N 0.989 120.854 119.914 -0.082 0.000 2.459 34 V HA -0.016 4.104 4.120 0.000 0.000 0.255 34 V C 0.418 176.416 176.094 -0.160 0.000 1.015 34 V CA 1.106 63.346 62.300 -0.101 0.000 1.163 34 V CB -0.765 30.998 31.823 -0.100 0.000 1.109 34 V HN 0.828 nan 8.190 nan 0.000 0.473 35 K N 4.386 124.702 120.400 -0.140 0.000 2.963 35 K HA 0.271 4.591 4.320 0.000 0.000 0.194 35 K C -2.632 173.908 176.600 -0.099 0.000 2.210 35 K CA 0.465 56.639 56.287 -0.189 0.000 1.462 35 K CB -0.498 31.812 32.500 -0.318 0.000 2.492 35 K HN 0.422 nan 8.250 nan 0.000 0.563 36 P HA 0.420 nan 4.420 nan 0.000 0.277 36 P C -1.262 176.046 177.300 0.014 0.000 1.271 36 P CA -0.308 62.786 63.100 -0.009 0.000 0.795 36 P CB 0.786 32.495 31.700 0.015 0.000 1.101 37 L N -0.962 120.299 121.223 0.063 0.000 2.765 37 L HA 0.266 4.606 4.340 0.000 0.000 0.254 37 L C -1.191 175.752 176.870 0.122 0.000 0.939 37 L CA -0.799 54.101 54.840 0.100 0.000 0.949 37 L CB 1.000 43.156 42.059 0.161 0.000 1.521 37 L HN 0.381 nan 8.230 nan 0.000 0.434 38 K N 2.947 123.398 120.400 0.084 0.000 2.440 38 K HA 0.377 4.697 4.320 0.000 0.000 0.270 38 K C -0.712 175.936 176.600 0.079 0.000 0.980 38 K CA -0.384 55.945 56.287 0.070 0.000 0.953 38 K CB 0.708 33.234 32.500 0.043 0.000 0.925 38 K HN 0.600 nan 8.250 nan 0.000 0.497 39 K N 1.377 121.816 120.400 0.065 0.000 2.550 39 K HA 0.255 4.575 4.320 0.000 0.000 0.252 39 K C -1.776 174.842 176.600 0.030 0.000 0.943 39 K CA -0.436 55.878 56.287 0.045 0.000 0.806 39 K CB 2.331 34.878 32.500 0.078 0.000 1.289 39 K HN 0.857 nan 8.250 nan 0.000 0.435 40 T N 0.996 115.557 114.554 0.012 0.000 2.840 40 T HA 0.757 5.107 4.350 0.000 0.000 0.317 40 T C -0.970 173.734 174.700 0.007 0.000 1.401 40 T CA -0.482 61.626 62.100 0.014 0.000 1.028 40 T CB 1.821 70.697 68.868 0.013 0.000 1.317 40 T HN 0.868 nan 8.240 nan 0.000 0.495 41 G N -1.249 107.559 108.800 0.013 0.000 2.428 41 G HA2 0.613 4.573 3.960 0.000 0.000 0.304 41 G HA3 0.613 4.573 3.960 0.000 0.000 0.304 41 G C -0.045 174.867 174.900 0.020 0.000 1.303 41 G CA 0.241 45.348 45.100 0.012 0.000 0.825 41 G HN 1.359 nan 8.290 nan 0.000 0.484 42 G N -1.115 107.697 108.800 0.020 0.000 3.989 42 G HA2 0.432 4.392 3.960 0.000 0.000 0.183 42 G HA3 0.432 4.392 3.960 0.000 0.000 0.183 42 G C 0.301 175.213 174.900 0.020 0.000 0.892 42 G CA 1.091 46.206 45.100 0.025 0.000 0.914 42 G HN 1.371 nan 8.290 nan 0.000 0.347 43 R N -0.169 120.338 120.500 0.012 0.000 2.835 43 R HA 0.365 4.705 4.340 0.000 0.000 0.271 43 R C -0.761 175.541 176.300 0.003 0.000 1.013 43 R CA -0.394 55.710 56.100 0.007 0.000 0.876 43 R CB -0.132 30.171 30.300 0.003 0.000 1.348 43 R HN 0.257 nan 8.270 nan 0.000 0.453 44 N N 0.431 119.131 118.700 -0.001 0.000 2.255 44 N HA -0.095 4.645 4.740 0.000 0.000 0.253 44 N C 0.185 175.693 175.510 -0.004 0.000 1.313 44 N CA 0.561 53.609 53.050 -0.004 0.000 0.912 44 N CB 0.082 38.565 38.487 -0.007 0.000 1.145 44 N HN 0.739 nan 8.380 nan 0.000 0.511 45 N N -1.210 117.487 118.700 -0.006 0.000 2.446 45 N HA -0.105 4.635 4.740 0.000 0.000 0.179 45 N C -0.138 175.370 175.510 -0.003 0.000 1.054 45 N CA 0.669 53.716 53.050 -0.005 0.000 0.905 45 N CB -0.249 38.235 38.487 -0.006 0.000 0.973 45 N HN 0.599 nan 8.380 nan 0.000 0.448 46 Q N -0.806 118.992 119.800 -0.003 0.000 2.396 46 Q HA 0.471 4.811 4.340 0.000 0.000 0.221 46 Q C 1.373 177.373 176.000 -0.001 0.000 1.025 46 Q CA 0.019 55.821 55.803 -0.002 0.000 0.946 46 Q CB 0.452 29.189 28.738 -0.001 0.000 1.224 46 Q HN 0.334 nan 8.270 nan 0.000 0.539 47 G N 0.514 109.314 108.800 0.000 0.000 2.625 47 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 47 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 47 G C 0.277 175.177 174.900 0.001 0.000 1.132 47 G CA 0.064 45.164 45.100 0.001 0.000 0.782 47 G HN 0.171 nan 8.290 nan 0.000 0.538 48 R N 0.131 120.632 120.500 0.001 0.000 2.694 48 R HA 0.215 4.555 4.340 0.000 0.000 0.268 48 R C 0.583 176.883 176.300 0.001 0.000 1.061 48 R CA -0.375 55.726 56.100 0.002 0.000 1.133 48 R CB 0.445 30.749 30.300 0.006 0.000 1.020 48 R HN 0.143 nan 8.270 nan 0.000 0.475 49 I N 0.574 121.143 120.570 -0.001 0.000 2.519 49 I HA 0.035 4.205 4.170 0.000 0.000 0.287 49 I C 1.612 177.732 176.117 0.006 0.000 1.047 49 I CA 0.215 61.511 61.300 -0.006 0.000 1.381 49 I CB 1.218 39.201 38.000 -0.028 0.000 1.417 49 I HN 0.649 nan 8.210 nan 0.000 0.540 50 T N 3.865 118.423 114.554 0.006 0.000 2.992 50 T HA 0.197 4.547 4.350 0.000 0.000 0.255 50 T C 0.054 174.766 174.700 0.020 0.000 0.938 50 T CA 0.171 62.276 62.100 0.008 0.000 0.895 50 T CB 0.388 69.252 68.868 -0.008 0.000 1.221 50 T HN 0.272 nan 8.240 nan 0.000 0.512 51 V N 3.780 123.709 119.914 0.025 0.000 2.407 51 V HA 0.549 4.669 4.120 0.000 0.000 0.291 51 V C -0.092 176.015 176.094 0.022 0.000 1.018 51 V CA -1.127 61.204 62.300 0.053 0.000 0.842 51 V CB 1.310 33.171 31.823 0.063 0.000 0.996 51 V HN 0.362 nan 8.190 nan 0.000 0.426 52 R N 3.456 123.950 120.500 -0.009 0.000 2.784 52 R HA 0.284 4.624 4.340 0.000 0.000 0.266 52 R C 0.257 176.472 176.300 -0.142 0.000 1.044 52 R CA -0.162 55.745 56.100 -0.323 0.000 1.151 52 R CB -0.026 29.867 30.300 -0.678 0.000 1.037 52 R HN 0.616 nan 8.270 nan 0.000 0.478 53 F N -2.013 117.970 119.950 0.055 0.000 3.048 53 F HA -0.276 4.251 4.527 0.000 0.000 0.287 53 F C 0.177 176.021 175.800 0.074 0.000 0.796 53 F CA 0.655 58.690 58.000 0.058 0.000 1.111 53 F CB -1.275 37.776 39.000 0.085 0.000 1.320 53 F HN 0.429 nan 8.300 nan 0.000 0.430 54 R N 0.914 121.511 120.500 0.162 0.000 2.265 54 R HA 0.782 5.122 4.340 0.000 0.000 0.319 54 R C 0.721 177.080 176.300 0.099 0.000 1.006 54 R CA 0.406 56.584 56.100 0.130 0.000 0.880 54 R CB 1.339 31.697 30.300 0.096 0.000 1.077 54 R HN 0.370 nan 8.270 nan 0.000 0.454 55 G N -0.152 108.710 108.800 0.104 0.000 2.340 55 G HA2 0.405 4.365 3.960 0.000 0.000 0.299 55 G HA3 0.405 4.365 3.960 0.000 0.000 0.299 55 G C -0.093 174.864 174.900 0.095 0.000 1.291 55 G CA 0.163 45.315 45.100 0.086 0.000 0.841 55 G HN 0.726 nan 8.290 nan 0.000 0.500 56 G N -0.795 108.056 108.800 0.086 0.000 2.582 56 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 56 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 56 G C 1.483 176.449 174.900 0.110 0.000 1.300 56 G CA 1.830 46.989 45.100 0.097 0.000 0.959 56 G HN 3.070 nan 8.290 nan 0.000 0.548 57 G N -2.758 106.131 108.800 0.149 0.000 2.675 57 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 57 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 57 G C -0.392 174.606 174.900 0.163 0.000 1.215 57 G CA 0.737 45.944 45.100 0.178 0.000 0.777 57 G HN 2.124 nan 8.290 nan 0.000 0.638 58 H N 0.692 119.827 119.070 0.109 0.000 2.562 58 H HA 0.599 5.155 4.556 0.000 0.000 0.352 58 H C 0.918 176.279 175.328 0.055 0.000 1.125 58 H CA 0.085 56.169 56.048 0.060 0.000 1.379 58 H CB 0.964 30.748 29.762 0.036 0.000 1.464 58 H HN 0.716 nan 8.280 nan 0.000 0.563 59 K N 2.579 122.773 120.400 -0.342 0.000 2.485 59 K HA 0.092 4.412 4.320 0.000 0.000 0.277 59 K C -0.756 175.921 176.600 0.127 0.000 0.990 59 K CA 0.482 56.707 56.287 -0.103 0.000 0.994 59 K CB 0.375 32.761 32.500 -0.192 0.000 0.906 59 K HN 0.682 nan 8.250 nan 0.000 0.488 60 R N 3.092 123.656 120.500 0.106 0.000 2.651 60 R HA 0.413 4.753 4.340 0.000 0.000 0.278 60 R C -1.384 174.982 176.300 0.111 0.000 1.010 60 R CA -1.144 55.038 56.100 0.136 0.000 0.896 60 R CB 1.109 31.492 30.300 0.139 0.000 1.211 60 R HN 0.287 nan 8.270 nan 0.000 0.456 61 L N 2.890 124.180 121.223 0.112 0.000 2.296 61 L HA 0.351 4.691 4.340 0.000 0.000 0.286 61 L C -0.496 176.460 176.870 0.143 0.000 1.023 61 L CA -0.684 54.221 54.840 0.110 0.000 0.812 61 L CB 0.697 42.803 42.059 0.078 0.000 1.223 61 L HN 0.545 nan 8.230 nan 0.000 0.421 62 Y N 3.971 124.291 120.300 0.033 0.000 2.411 62 Y HA 0.312 4.862 4.550 0.000 0.000 0.333 62 Y C 0.129 176.053 175.900 0.042 0.000 1.186 62 Y CA -0.253 57.866 58.100 0.031 0.000 1.381 62 Y CB 0.524 39.001 38.460 0.029 0.000 1.273 62 Y HN 0.531 nan 8.280 nan 0.000 0.546 63 R N 6.187 126.251 120.500 -0.727 0.000 2.360 63 R HA 0.321 4.661 4.340 0.000 0.000 0.318 63 R C -1.241 174.539 176.300 -0.867 0.000 0.950 63 R CA -0.829 54.959 56.100 -0.521 0.000 0.837 63 R CB 1.139 31.321 30.300 -0.196 0.000 1.165 63 R HN 0.628 nan 8.270 nan 0.000 0.458 64 I N 4.156 124.403 120.570 -0.539 0.000 2.752 64 I HA -0.077 4.093 4.170 0.000 0.000 0.289 64 I C 0.154 176.126 176.117 -0.241 0.000 1.197 64 I CA 0.939 62.018 61.300 -0.369 0.000 1.432 64 I CB 0.268 38.165 38.000 -0.172 0.000 1.359 64 I HN 0.376 nan 8.210 nan 0.000 0.571 65 I N 5.130 125.528 120.570 -0.286 0.000 2.509 65 I HA 0.218 4.388 4.170 0.000 0.000 0.293 65 I C -0.331 175.435 176.117 -0.585 0.000 1.020 65 I CA -0.758 60.272 61.300 -0.451 0.000 1.088 65 I CB 1.639 39.191 38.000 -0.747 0.000 1.267 65 I HN 0.422 nan 8.210 nan 0.000 0.430 66 D N 4.987 125.111 120.400 -0.461 0.000 2.352 66 D HA 0.248 4.888 4.640 0.000 0.000 0.245 66 D C 0.065 176.146 176.300 -0.364 0.000 1.224 66 D CA 0.209 53.997 54.000 -0.353 0.000 0.879 66 D CB 0.232 40.914 40.800 -0.197 0.000 1.057 66 D HN 0.350 nan 8.370 nan 0.000 0.491 67 F N 2.031 121.940 119.950 -0.069 0.000 2.682 67 F HA 0.127 4.654 4.527 0.000 0.000 0.308 67 F C 1.478 177.210 175.800 -0.114 0.000 1.093 67 F CA -0.377 57.605 58.000 -0.029 0.000 1.244 67 F CB 0.594 39.610 39.000 0.026 0.000 1.052 67 F HN 0.290 nan 8.300 nan 0.000 0.573 68 K N 0.661 120.913 120.400 -0.247 0.000 2.699 68 K HA 0.239 4.559 4.320 0.000 0.000 0.210 68 K C 0.274 176.146 176.600 -1.213 0.000 1.076 68 K CA -0.537 55.165 56.287 -0.976 0.000 1.109 68 K CB 0.184 31.976 32.500 -1.181 0.000 0.862 68 K HN -0.016 nan 8.250 nan 0.000 0.470 69 R N 1.620 121.877 120.500 -0.405 0.000 2.637 69 R HA -0.119 4.221 4.340 0.000 0.000 0.331 69 R C -0.785 175.388 176.300 -0.212 0.000 1.166 69 R CA 0.591 56.544 56.100 -0.245 0.000 0.993 69 R CB -0.261 30.041 30.300 0.003 0.000 1.012 69 R HN 0.795 nan 8.270 nan 0.000 0.461 70 W N 1.442 122.569 121.300 -0.288 0.000 0.554 70 W HA 0.100 4.760 4.660 0.000 0.000 0.135 70 W C 0.154 176.544 176.519 -0.215 0.000 0.602 70 W CA -0.346 56.759 57.345 -0.401 0.000 0.330 70 W CB -0.629 28.326 29.460 -0.841 0.000 0.678 70 W HN 0.260 nan 8.180 nan 0.000 0.342 71 D N 2.234 122.320 120.400 -0.524 0.000 2.190 71 D HA -0.137 4.503 4.640 0.000 0.000 0.200 71 D C 0.326 176.525 176.300 -0.169 0.000 0.992 71 D CA 1.393 55.188 54.000 -0.341 0.000 0.854 71 D CB 0.182 40.724 40.800 -0.431 0.000 0.936 71 D HN 0.337 nan 8.370 nan 0.000 0.462 72 K N 0.399 120.706 120.400 -0.155 0.000 2.762 72 K HA 0.265 4.585 4.320 0.000 0.000 0.180 72 K C -0.741 175.882 176.600 0.038 0.000 1.067 72 K CA -0.453 55.775 56.287 -0.097 0.000 0.973 72 K CB 2.236 34.571 32.500 -0.275 0.000 1.290 72 K HN -0.165 nan 8.250 nan 0.000 0.604 73 V N 0.607 120.562 119.914 0.067 0.000 2.740 73 V HA 0.086 4.206 4.120 0.000 0.000 0.303 73 V C 1.638 177.787 176.094 0.091 0.000 1.054 73 V CA 0.964 63.329 62.300 0.108 0.000 1.106 73 V CB 0.708 32.603 31.823 0.121 0.000 0.957 73 V HN 1.027 nan 8.190 nan 0.000 0.486 74 G N 3.639 112.495 108.800 0.094 0.000 2.382 74 G HA2 -0.246 3.714 3.960 0.000 0.000 0.259 74 G HA3 -0.246 3.714 3.960 0.000 0.000 0.259 74 G C 0.259 175.209 174.900 0.083 0.000 1.009 74 G CA 0.326 45.468 45.100 0.071 0.000 0.625 74 G HN 0.570 nan 8.290 nan 0.000 0.541 75 I N 2.883 123.522 120.570 0.116 0.000 2.517 75 I HA 0.265 4.435 4.170 0.000 0.000 0.285 75 I C -1.603 174.631 176.117 0.195 0.000 1.106 75 I CA -2.374 59.022 61.300 0.159 0.000 1.402 75 I CB 0.311 38.422 38.000 0.186 0.000 1.399 75 I HN -0.027 nan 8.210 nan 0.000 0.535 76 P HA 0.529 nan 4.420 nan 0.000 0.277 76 P C -1.038 176.210 177.300 -0.088 0.000 1.271 76 P CA -0.474 62.635 63.100 0.015 0.000 0.795 76 P CB 1.046 32.753 31.700 0.012 0.000 1.101 77 A N -0.060 122.624 122.820 -0.228 0.000 2.577 77 A HA 0.512 4.832 4.320 0.000 0.000 0.297 77 A C -1.252 176.214 177.584 -0.197 0.000 1.060 77 A CA -0.604 51.222 52.037 -0.351 0.000 0.697 77 A CB 1.278 19.670 19.000 -1.013 0.000 1.281 77 A HN 0.356 nan 8.150 nan 0.000 0.402 78 K N 2.037 122.376 120.400 -0.101 0.000 2.211 78 K HA 0.466 4.786 4.320 0.000 0.000 0.275 78 K C -0.608 175.961 176.600 -0.051 0.000 1.024 78 K CA -0.318 55.942 56.287 -0.045 0.000 0.887 78 K CB 1.263 33.769 32.500 0.011 0.000 1.084 78 K HN 0.534 nan 8.250 nan 0.000 0.463 79 V N 4.940 124.823 119.914 -0.052 0.000 2.409 79 V HA -0.018 4.102 4.120 0.000 0.000 0.270 79 V C 1.318 177.393 176.094 -0.032 0.000 1.019 79 V CA 0.391 62.658 62.300 -0.055 0.000 1.066 79 V CB 0.293 32.096 31.823 -0.034 0.000 1.021 79 V HN 0.878 nan 8.190 nan 0.000 0.476 80 A N 4.294 127.070 122.820 -0.073 0.000 2.147 80 A HA 0.717 5.037 4.320 0.000 0.000 0.211 80 A C 1.004 178.579 177.584 -0.016 0.000 1.160 80 A CA 0.822 52.844 52.037 -0.024 0.000 0.781 80 A CB 0.214 19.164 19.000 -0.084 0.000 0.842 80 A HN 1.259 nan 8.150 nan 0.000 0.475 81 A N -0.522 122.278 122.820 -0.033 0.000 2.582 81 A HA 0.546 4.866 4.320 0.000 0.000 0.297 81 A C -1.397 176.184 177.584 -0.006 0.000 1.059 81 A CA -0.499 51.535 52.037 -0.004 0.000 0.705 81 A CB 0.564 19.572 19.000 0.013 0.000 1.279 81 A HN 0.091 nan 8.150 nan 0.000 0.404 82 I N 2.010 122.579 120.570 -0.001 0.000 2.321 82 I HA 0.421 4.591 4.170 0.000 0.000 0.291 82 I C 0.311 176.421 176.117 -0.012 0.000 0.998 82 I CA 0.106 61.398 61.300 -0.013 0.000 1.227 82 I CB 0.902 38.905 38.000 0.005 0.000 1.368 82 I HN 0.765 nan 8.210 nan 0.000 0.466 83 E N 4.207 124.368 120.200 -0.066 0.000 2.281 83 E HA 0.312 4.662 4.350 0.000 0.000 0.262 83 E C -1.396 175.182 176.600 -0.037 0.000 0.933 83 E CA -0.866 55.500 56.400 -0.058 0.000 0.809 83 E CB 2.727 32.346 29.700 -0.134 0.000 1.242 83 E HN 0.398 nan 8.360 nan 0.000 0.418 84 Y N 1.511 121.751 120.300 -0.100 0.000 2.316 84 Y HA 0.214 4.764 4.550 0.000 0.000 0.331 84 Y C -0.792 175.040 175.900 -0.112 0.000 1.083 84 Y CA -0.108 57.944 58.100 -0.079 0.000 1.206 84 Y CB 0.862 39.272 38.460 -0.083 0.000 1.195 84 Y HN 0.314 nan 8.280 nan 0.000 0.497 85 D N 8.185 128.103 120.400 -0.804 0.000 2.549 85 D HA 0.311 4.951 4.640 0.000 0.000 0.251 85 D C -2.191 173.628 176.300 -0.802 0.000 1.153 85 D CA -2.461 51.156 54.000 -0.639 0.000 0.861 85 D CB 2.254 42.825 40.800 -0.382 0.000 1.207 85 D HN 0.351 nan 8.370 nan 0.000 0.543 86 P HA -0.000 nan 4.420 nan 0.000 0.233 86 P C 0.283 177.532 177.300 -0.086 0.000 1.167 86 P CA 0.387 63.334 63.100 -0.255 0.000 0.770 86 P CB 0.507 32.214 31.700 0.012 0.000 0.837 87 N N 0.514 119.172 118.700 -0.070 0.000 2.336 87 N HA 0.034 4.774 4.740 0.000 0.000 0.189 87 N C 0.822 176.346 175.510 0.024 0.000 1.113 87 N CA 0.274 53.348 53.050 0.040 0.000 0.858 87 N CB 0.445 39.030 38.487 0.164 0.000 0.970 87 N HN 0.446 nan 8.380 nan 0.000 0.471 88 R N -1.634 118.833 120.500 -0.055 0.000 2.692 88 R HA 0.306 4.646 4.340 0.000 0.000 0.269 88 R C 0.433 176.652 176.300 -0.136 0.000 1.030 88 R CA -0.570 55.499 56.100 -0.051 0.000 0.882 88 R CB 0.341 30.638 30.300 -0.005 0.000 1.250 88 R HN -0.127 nan 8.270 nan 0.000 0.465 89 S N 0.103 115.709 115.700 -0.157 0.000 2.423 89 S HA 0.007 4.477 4.470 0.000 0.000 0.231 89 S C 1.164 175.597 174.600 -0.279 0.000 1.014 89 S CA 0.460 58.444 58.200 -0.360 0.000 0.965 89 S CB -0.212 62.802 63.200 -0.310 0.000 0.785 89 S HN 0.742 nan 8.310 nan 0.000 0.495 90 A N 2.225 124.955 122.820 -0.149 0.000 2.296 90 A HA 0.605 4.925 4.320 0.000 0.000 0.264 90 A C 0.445 177.958 177.584 -0.117 0.000 1.097 90 A CA -0.654 51.319 52.037 -0.108 0.000 0.811 90 A CB 0.387 19.349 19.000 -0.062 0.000 1.072 90 A HN 0.341 nan 8.150 nan 0.000 0.495 91 R N -0.102 120.345 120.500 -0.088 0.000 2.474 91 R HA 0.475 4.815 4.340 0.000 0.000 0.295 91 R C -0.484 175.746 176.300 -0.117 0.000 0.980 91 R CA -0.416 55.631 56.100 -0.088 0.000 0.934 91 R CB 1.025 31.310 30.300 -0.025 0.000 1.101 91 R HN 0.752 nan 8.270 nan 0.000 0.469 92 I N -1.201 119.256 120.570 -0.189 0.000 2.566 92 I HA 0.648 4.818 4.170 0.000 0.000 0.303 92 I C -0.073 175.928 176.117 -0.193 0.000 0.983 92 I CA -0.776 60.377 61.300 -0.245 0.000 1.235 92 I CB 1.799 39.492 38.000 -0.510 0.000 1.386 92 I HN 0.468 nan 8.210 nan 0.000 0.494 93 A N 6.322 129.074 122.820 -0.112 0.000 2.291 93 A HA 0.495 4.815 4.320 0.000 0.000 0.311 93 A C -0.492 177.140 177.584 0.079 0.000 1.224 93 A CA -0.598 51.419 52.037 -0.032 0.000 0.821 93 A CB 0.954 19.947 19.000 -0.011 0.000 1.172 93 A HN 0.827 nan 8.150 nan 0.000 0.494 94 L N 5.495 126.793 121.223 0.125 0.000 2.363 94 L HA 0.360 4.700 4.340 0.000 0.000 0.286 94 L C -1.112 175.696 176.870 -0.104 0.000 1.106 94 L CA -0.291 54.661 54.840 0.187 0.000 0.859 94 L CB -0.236 41.951 42.059 0.213 0.000 1.223 94 L HN 0.649 nan 8.230 nan 0.000 0.446 95 L N 2.991 124.145 121.223 -0.116 0.000 2.309 95 L HA 0.502 4.842 4.340 0.000 0.000 0.282 95 L C -0.394 176.336 176.870 -0.234 0.000 1.036 95 L CA -0.582 54.139 54.840 -0.199 0.000 0.806 95 L CB 0.881 42.833 42.059 -0.179 0.000 1.220 95 L HN 0.361 nan 8.230 nan 0.000 0.429 96 H N 1.901 120.939 119.070 -0.053 0.000 2.594 96 H HA 0.423 4.979 4.556 0.000 0.000 0.304 96 H C -0.981 174.318 175.328 -0.049 0.000 1.068 96 H CA -0.235 55.807 56.048 -0.009 0.000 1.308 96 H CB 0.629 30.389 29.762 -0.003 0.000 1.409 96 H HN 0.535 nan 8.280 nan 0.000 0.460 97 Y N 1.836 122.188 120.300 0.088 0.000 2.411 97 Y HA -0.078 4.472 4.550 0.000 0.000 0.333 97 Y C 1.678 177.600 175.900 0.037 0.000 1.186 97 Y CA -0.287 57.837 58.100 0.040 0.000 1.381 97 Y CB 0.781 39.246 38.460 0.007 0.000 1.273 97 Y HN 0.559 nan 8.280 nan 0.000 0.546 98 V N -1.184 118.819 119.914 0.149 0.000 2.720 98 V HA -0.221 3.899 4.120 0.000 0.000 0.256 98 V C 1.535 177.680 176.094 0.085 0.000 1.082 98 V CA 2.047 64.399 62.300 0.087 0.000 1.101 98 V CB -0.338 31.520 31.823 0.059 0.000 0.693 98 V HN 0.815 nan 8.190 nan 0.000 0.479 99 D N 1.162 121.638 120.400 0.126 0.000 2.351 99 D HA 0.069 4.709 4.640 0.000 0.000 0.216 99 D C 1.886 178.209 176.300 0.039 0.000 0.968 99 D CA 1.407 55.447 54.000 0.066 0.000 0.899 99 D CB -0.191 40.633 40.800 0.040 0.000 0.907 99 D HN 0.754 nan 8.370 nan 0.000 0.514 100 G N 0.208 109.046 108.800 0.063 0.000 2.213 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.236 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.236 100 G C 0.296 175.221 174.900 0.042 0.000 0.991 100 G CA 0.367 45.484 45.100 0.029 0.000 0.629 100 G HN 0.497 nan 8.290 nan 0.000 0.517 101 E N 1.610 121.838 120.200 0.048 0.000 2.338 101 E HA 0.567 4.917 4.350 0.000 0.000 0.272 101 E C 0.347 177.027 176.600 0.134 0.000 1.029 101 E CA -0.108 56.296 56.400 0.006 0.000 0.872 101 E CB 0.343 29.951 29.700 -0.154 0.000 1.015 101 E HN 0.419 nan 8.360 nan 0.000 0.417 102 K N 4.537 124.983 120.400 0.077 0.000 2.182 102 K HA 0.586 4.906 4.320 0.000 0.000 0.262 102 K C -0.318 176.257 176.600 -0.041 0.000 0.957 102 K CA -0.955 55.386 56.287 0.090 0.000 0.842 102 K CB 1.678 34.222 32.500 0.073 0.000 1.099 102 K HN 0.392 nan 8.250 nan 0.000 0.438 103 R N 1.626 122.108 120.500 -0.031 0.000 2.739 103 R HA 0.356 4.696 4.340 0.000 0.000 0.271 103 R C -1.186 175.058 176.300 -0.094 0.000 1.010 103 R CA -0.959 55.089 56.100 -0.087 0.000 0.897 103 R CB 0.903 31.255 30.300 0.087 0.000 1.236 103 R HN 0.451 nan 8.270 nan 0.000 0.466 104 Y N 0.663 120.899 120.300 -0.105 0.000 2.419 104 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 104 Y C 0.367 176.187 175.900 -0.133 0.000 1.162 104 Y CA -1.215 56.805 58.100 -0.133 0.000 1.174 104 Y CB 1.349 39.701 38.460 -0.181 0.000 1.228 104 Y HN 0.500 nan 8.280 nan 0.000 0.473 105 I N 2.883 123.503 120.570 0.084 0.000 2.692 105 I HA 0.353 4.523 4.170 0.000 0.000 0.293 105 I C -1.110 175.028 176.117 0.034 0.000 1.200 105 I CA -1.375 59.945 61.300 0.034 0.000 1.036 105 I CB 1.283 39.327 38.000 0.072 0.000 1.258 105 I HN 0.417 nan 8.210 nan 0.000 0.421 106 I N 5.908 126.533 120.570 0.090 0.000 3.076 106 I HA 0.143 4.313 4.170 0.000 0.000 0.287 106 I C 0.885 177.011 176.117 0.016 0.000 1.204 106 I CA 0.355 61.701 61.300 0.077 0.000 1.370 106 I CB -1.106 37.007 38.000 0.188 0.000 1.444 106 I HN 0.495 nan 8.210 nan 0.000 0.549 107 A N 8.047 130.846 122.820 -0.035 0.000 2.496 107 A HA 0.425 4.745 4.320 0.000 0.000 0.278 107 A C -2.028 175.505 177.584 -0.084 0.000 1.137 107 A CA -0.893 51.121 52.037 -0.038 0.000 0.805 107 A CB -0.980 17.994 19.000 -0.044 0.000 1.077 107 A HN 0.603 nan 8.150 nan 0.000 0.513 108 P HA 0.161 nan 4.420 nan 0.000 0.274 108 P C -0.285 176.980 177.300 -0.059 0.000 1.246 108 P CA -0.428 62.575 63.100 -0.161 0.000 0.795 108 P CB 0.536 32.259 31.700 0.039 0.000 1.006 109 D N 0.302 120.670 120.400 -0.053 0.000 2.424 109 D HA 0.338 4.978 4.640 0.000 0.000 0.244 109 D C 0.927 177.234 176.300 0.012 0.000 1.134 109 D CA 1.015 55.007 54.000 -0.014 0.000 0.881 109 D CB -0.277 40.520 40.800 -0.006 0.000 1.191 109 D HN 0.648 nan 8.370 nan 0.000 0.445 110 G N 3.141 111.947 108.800 0.011 0.000 2.182 110 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 110 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 110 G C -0.378 174.535 174.900 0.021 0.000 1.042 110 G CA -0.186 44.925 45.100 0.018 0.000 0.775 110 G HN 0.475 nan 8.290 nan 0.000 0.501 111 L N 0.609 121.842 121.223 0.016 0.000 2.294 111 L HA 0.661 5.001 4.340 0.000 0.000 0.283 111 L C -0.034 176.842 176.870 0.011 0.000 1.015 111 L CA -0.486 54.364 54.840 0.017 0.000 0.831 111 L CB 1.082 43.152 42.059 0.018 0.000 1.217 111 L HN 0.297 nan 8.230 nan 0.000 0.420 112 Q N 2.623 122.429 119.800 0.011 0.000 2.230 112 Q HA 0.397 4.737 4.340 0.000 0.000 0.253 112 Q C -0.312 175.692 176.000 0.006 0.000 0.919 112 Q CA -0.448 55.360 55.803 0.009 0.000 0.908 112 Q CB 2.097 30.841 28.738 0.010 0.000 1.245 112 Q HN 0.441 nan 8.270 nan 0.000 0.437 113 V N 2.707 122.625 119.914 0.007 0.000 2.509 113 V HA 0.284 4.404 4.120 0.000 0.000 0.297 113 V C 1.253 177.351 176.094 0.007 0.000 1.014 113 V CA 1.946 64.249 62.300 0.006 0.000 1.127 113 V CB -0.166 31.664 31.823 0.011 0.000 0.925 113 V HN 1.052 nan 8.190 nan 0.000 0.480 114 G N 3.575 112.377 108.800 0.004 0.000 2.909 114 G HA2 -0.157 3.803 3.960 0.000 0.000 0.198 114 G HA3 -0.157 3.803 3.960 0.000 0.000 0.198 114 G C 0.210 175.108 174.900 -0.002 0.000 1.124 114 G CA -0.255 44.849 45.100 0.005 0.000 0.796 114 G HN 0.580 nan 8.290 nan 0.000 0.489 115 Q N 1.134 120.933 119.800 -0.003 0.000 2.549 115 Q HA 0.160 4.500 4.340 0.000 0.000 0.347 115 Q C 0.297 176.287 176.000 -0.016 0.000 1.081 115 Q CA 0.537 56.338 55.803 -0.004 0.000 1.093 115 Q CB 0.426 29.165 28.738 0.001 0.000 1.067 115 Q HN 0.454 nan 8.270 nan 0.000 0.398 116 Q N 2.626 122.418 119.800 -0.014 0.000 2.325 116 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 116 Q C -1.170 174.812 176.000 -0.030 0.000 1.142 116 Q CA 0.080 55.869 55.803 -0.024 0.000 0.902 116 Q CB 0.597 29.328 28.738 -0.012 0.000 1.350 116 Q HN 0.461 nan 8.270 nan 0.000 0.449 117 V N 4.716 124.595 119.914 -0.059 0.000 2.713 117 V HA 0.850 4.970 4.120 0.000 0.000 0.307 117 V C -0.765 175.285 176.094 -0.073 0.000 1.052 117 V CA -0.370 61.897 62.300 -0.055 0.000 0.967 117 V CB 1.843 33.629 31.823 -0.061 0.000 1.019 117 V HN 0.631 nan 8.190 nan 0.000 0.459 118 V N 4.318 124.220 119.914 -0.020 0.000 3.156 118 V HA 1.000 5.120 4.120 0.000 0.000 0.306 118 V C -0.659 175.479 176.094 0.074 0.000 1.468 118 V CA 0.091 62.402 62.300 0.018 0.000 1.047 118 V CB 2.247 34.086 31.823 0.027 0.000 1.078 118 V HN 1.479 nan 8.190 nan 0.000 0.468 119 A N 0.066 122.956 122.820 0.118 0.000 2.564 119 A HA 1.055 5.375 4.320 0.000 0.000 0.288 119 A C -0.023 177.667 177.584 0.178 0.000 1.164 119 A CA -0.039 52.106 52.037 0.181 0.000 0.712 119 A CB 1.365 20.492 19.000 0.212 0.000 1.303 119 A HN 2.729 nan 8.150 nan 0.000 0.418 120 G N -1.020 107.956 108.800 0.294 0.000 2.555 120 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 120 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 120 G C -2.425 172.403 174.900 -0.119 0.000 1.275 120 G CA -0.091 45.116 45.100 0.178 0.000 0.871 120 G HN 0.574 nan 8.290 nan 0.000 0.603 121 P HA -0.005 nan 4.420 nan 0.000 0.216 121 P C 1.536 178.387 177.300 -0.748 0.000 1.153 121 P CA 1.904 64.430 63.100 -0.957 0.000 0.848 121 P CB -0.021 31.205 31.700 -0.790 0.000 0.787 122 D N -0.045 120.164 120.400 -0.318 0.000 2.269 122 D HA -0.036 4.605 4.640 0.000 0.000 0.208 122 D C 0.801 177.044 176.300 -0.096 0.000 0.963 122 D CA 0.319 54.233 54.000 -0.144 0.000 0.864 122 D CB -1.258 39.509 40.800 -0.056 0.000 0.936 122 D HN 0.077 nan 8.370 nan 0.000 0.505 123 A N 1.956 124.714 122.820 -0.103 0.000 2.583 123 A HA 0.257 4.577 4.320 0.000 0.000 0.231 123 A C -1.944 175.624 177.584 -0.027 0.000 1.065 123 A CA -0.549 51.462 52.037 -0.042 0.000 0.760 123 A CB -0.508 18.479 19.000 -0.020 0.000 1.001 123 A HN 0.204 nan 8.150 nan 0.000 0.509 124 P HA 0.283 nan 4.420 nan 0.000 0.279 124 P C -0.422 176.886 177.300 0.014 0.000 1.239 124 P CA -0.340 62.766 63.100 0.010 0.000 0.789 124 P CB 0.529 32.237 31.700 0.012 0.000 0.933 125 I N 0.792 121.375 120.570 0.021 0.000 3.205 125 I HA 0.034 4.204 4.170 0.000 0.000 0.283 125 I C 1.463 177.595 176.117 0.025 0.000 1.157 125 I CA 0.583 61.897 61.300 0.025 0.000 1.675 125 I CB -1.475 36.543 38.000 0.030 0.000 1.241 125 I HN 0.347 nan 8.210 nan 0.000 0.669 126 Q N 0.762 120.576 119.800 0.023 0.000 2.318 126 Q HA 0.355 4.695 4.340 0.000 0.000 0.222 126 Q C -0.182 175.837 176.000 0.032 0.000 1.003 126 Q CA -0.741 55.077 55.803 0.025 0.000 0.936 126 Q CB 1.384 30.134 28.738 0.020 0.000 1.204 126 Q HN 0.216 nan 8.270 nan 0.000 0.524 127 V N 2.335 122.269 119.914 0.034 0.000 2.434 127 V HA 0.174 4.294 4.120 0.000 0.000 0.281 127 V C 1.168 177.295 176.094 0.054 0.000 1.005 127 V CA 1.362 63.689 62.300 0.046 0.000 1.089 127 V CB -0.387 31.460 31.823 0.040 0.000 0.978 127 V HN 1.090 nan 8.190 nan 0.000 0.474 128 G N 3.783 112.630 108.800 0.078 0.000 2.176 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 128 G C 0.263 175.205 174.900 0.070 0.000 0.986 128 G CA -0.008 45.151 45.100 0.099 0.000 0.643 128 G HN 0.596 nan 8.290 nan 0.000 0.522 129 N N 0.717 119.445 118.700 0.047 0.000 2.322 129 N HA 0.745 5.485 4.740 0.000 0.000 0.270 129 N C 0.326 175.865 175.510 0.048 0.000 1.286 129 N CA 0.693 53.769 53.050 0.043 0.000 0.948 129 N CB 1.004 39.511 38.487 0.033 0.000 1.164 129 N HN 1.122 nan 8.380 nan 0.000 0.551 130 A N -0.349 122.522 122.820 0.085 0.000 2.549 130 A HA 0.767 5.087 4.320 0.000 0.000 0.297 130 A C -1.557 176.140 177.584 0.188 0.000 1.061 130 A CA -0.515 51.605 52.037 0.139 0.000 0.690 130 A CB 0.836 19.961 19.000 0.208 0.000 1.287 130 A HN 0.534 nan 8.150 nan 0.000 0.402 131 L N -1.983 119.296 121.223 0.093 0.000 2.947 131 L HA 0.691 5.031 4.340 0.000 0.000 0.267 131 L C -3.218 173.276 176.870 -0.627 0.000 1.004 131 L CA -1.809 52.850 54.840 -0.302 0.000 0.937 131 L CB 0.263 42.178 42.059 -0.240 0.000 1.496 131 L HN 0.330 nan 8.230 nan 0.000 0.409 132 P HA 0.222 nan 4.420 nan 0.000 0.269 132 P C 0.788 178.015 177.300 -0.122 0.000 1.211 132 P CA -0.035 62.724 63.100 -0.568 0.000 0.781 132 P CB 0.542 32.038 31.700 -0.340 0.000 0.877 133 L N 1.213 122.402 121.223 -0.056 0.000 2.109 133 L HA -0.122 4.218 4.340 0.000 0.000 0.207 133 L C 2.513 179.379 176.870 -0.007 0.000 1.086 133 L CA 1.373 56.206 54.840 -0.012 0.000 0.760 133 L CB -0.509 41.544 42.059 -0.010 0.000 0.910 133 L HN 0.376 nan 8.230 nan 0.000 0.437 134 R N -0.482 119.997 120.500 -0.034 0.000 2.140 134 R HA -0.237 4.103 4.340 0.000 0.000 0.250 134 R C 2.156 178.329 176.300 -0.212 0.000 1.150 134 R CA 1.891 57.892 56.100 -0.164 0.000 0.966 134 R CB -0.531 29.605 30.300 -0.274 0.000 0.869 134 R HN 0.257 nan 8.270 nan 0.000 0.445 135 F N 0.803 120.690 119.950 -0.105 0.000 2.147 135 F HA 0.105 4.632 4.527 0.000 0.000 0.291 135 F C 1.261 177.024 175.800 -0.062 0.000 1.093 135 F CA -0.026 57.925 58.000 -0.081 0.000 1.263 135 F CB -0.357 38.588 39.000 -0.091 0.000 1.036 135 F HN -0.173 nan 8.300 nan 0.000 0.481 136 I N 3.106 123.754 120.570 0.130 0.000 3.015 136 I HA -0.101 4.069 4.170 0.000 0.000 0.309 136 I C -2.226 173.910 176.117 0.033 0.000 1.229 136 I CA -1.296 60.041 61.300 0.061 0.000 1.430 136 I CB -0.588 37.431 38.000 0.032 0.000 1.347 136 I HN -0.174 nan 8.210 nan 0.000 0.544 137 P HA 0.012 nan 4.420 nan 0.000 0.267 137 P C -0.000 177.305 177.300 0.009 0.000 1.205 137 P CA -0.144 62.965 63.100 0.014 0.000 0.765 137 P CB 0.655 32.367 31.700 0.019 0.000 0.828 138 V N 4.002 123.916 119.914 -0.001 0.000 2.928 138 V HA 0.185 4.305 4.120 0.000 0.000 0.307 138 V C 1.469 177.567 176.094 0.006 0.000 1.105 138 V CA 1.873 64.173 62.300 -0.000 0.000 1.223 138 V CB -0.412 31.406 31.823 -0.008 0.000 0.930 138 V HN 0.995 nan 8.190 nan 0.000 0.499 139 G N 3.428 112.234 108.800 0.009 0.000 2.159 139 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 139 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 139 G C 0.254 175.165 174.900 0.018 0.000 0.977 139 G CA 0.354 45.462 45.100 0.013 0.000 0.652 139 G HN 1.184 nan 8.290 nan 0.000 0.531 140 T N 0.580 115.146 114.554 0.021 0.000 2.913 140 T HA 0.562 4.912 4.350 0.000 0.000 0.287 140 T C 0.743 175.463 174.700 0.033 0.000 1.008 140 T CA 0.173 62.289 62.100 0.027 0.000 1.067 140 T CB 2.151 71.035 68.868 0.026 0.000 0.996 140 T HN 1.342 nan 8.240 nan 0.000 0.513 141 V N 0.862 120.800 119.914 0.041 0.000 2.617 141 V HA 0.915 5.035 4.120 0.000 0.000 0.298 141 V C -0.180 175.952 176.094 0.063 0.000 1.048 141 V CA -0.657 61.675 62.300 0.054 0.000 0.964 141 V CB 1.287 33.147 31.823 0.061 0.000 1.004 141 V HN 0.709 nan 8.190 nan 0.000 0.466 142 V N 4.920 124.878 119.914 0.073 0.000 3.098 142 V HA 0.613 4.733 4.120 0.000 0.000 0.294 142 V C -0.987 175.160 176.094 0.088 0.000 1.351 142 V CA -0.205 62.125 62.300 0.051 0.000 0.999 142 V CB 2.043 33.871 31.823 0.008 0.000 1.104 142 V HN 1.493 nan 8.190 nan 0.000 0.438 143 H N 3.865 122.976 119.070 0.068 0.000 2.858 143 H HA 0.799 5.355 4.556 0.000 0.000 0.318 143 H C 0.350 175.730 175.328 0.088 0.000 1.419 143 H CA -0.341 55.748 56.048 0.068 0.000 1.373 143 H CB 1.854 31.654 29.762 0.063 0.000 1.915 143 H HN 2.148 nan 8.280 nan 0.000 0.704 144 A N 0.434 123.399 122.820 0.242 0.000 2.466 144 A HA -0.129 4.191 4.320 0.000 0.000 0.295 144 A C -0.211 177.437 177.584 0.106 0.000 1.465 144 A CA 0.758 52.901 52.037 0.176 0.000 0.744 144 A CB -2.509 16.674 19.000 0.305 0.000 1.098 144 A HN 0.449 nan 8.150 nan 0.000 0.402 145 V N 1.064 121.030 119.914 0.087 0.000 2.546 145 V HA 0.319 4.439 4.120 0.000 0.000 0.284 145 V C 0.863 177.024 176.094 0.112 0.000 1.050 145 V CA -0.198 62.161 62.300 0.097 0.000 0.981 145 V CB 1.601 33.472 31.823 0.080 0.000 0.990 145 V HN 0.724 nan 8.190 nan 0.000 0.474 146 E N 1.636 121.930 120.200 0.157 0.000 2.373 146 E HA 0.215 4.565 4.350 0.000 0.000 0.263 146 E C 0.275 176.947 176.600 0.120 0.000 1.073 146 E CA -0.478 56.019 56.400 0.163 0.000 0.894 146 E CB 1.270 31.103 29.700 0.222 0.000 1.008 146 E HN 0.566 nan 8.360 nan 0.000 0.420 147 L N 2.395 123.678 121.223 0.101 0.000 2.269 147 L HA 0.222 4.562 4.340 0.000 0.000 0.200 147 L C -0.126 176.802 176.870 0.096 0.000 1.069 147 L CA 1.203 56.098 54.840 0.091 0.000 0.804 147 L CB 0.359 42.454 42.059 0.059 0.000 0.987 147 L HN 0.514 nan 8.230 nan 0.000 0.468 148 E N 0.441 120.682 120.200 0.067 0.000 2.317 148 E HA 0.348 4.698 4.350 0.000 0.000 0.270 148 E C -2.522 174.079 176.600 0.002 0.000 0.885 148 E CA -2.406 54.012 56.400 0.030 0.000 0.760 148 E CB 1.515 31.218 29.700 0.004 0.000 1.227 148 E HN -0.076 nan 8.360 nan 0.000 0.434 149 P HA -0.059 nan 4.420 nan 0.000 0.268 149 P C -0.356 176.866 177.300 -0.131 0.000 1.204 149 P CA 0.088 63.107 63.100 -0.135 0.000 0.768 149 P CB 0.507 32.079 31.700 -0.213 0.000 0.842 150 K N 0.917 121.165 120.400 -0.253 0.000 3.500 150 K HA -0.174 4.146 4.320 0.000 0.000 0.313 150 K C 0.723 177.503 176.600 0.301 0.000 1.338 150 K CA 1.169 57.429 56.287 -0.046 0.000 0.963 150 K CB -2.009 30.464 32.500 -0.046 0.000 1.267 150 K HN 0.608 nan 8.250 nan 0.000 0.448 151 K N 0.522 121.063 120.400 0.235 0.000 2.361 151 K HA 0.163 4.483 4.320 0.000 0.000 0.194 151 K C 0.788 177.534 176.600 0.243 0.000 1.032 151 K CA 0.644 57.052 56.287 0.201 0.000 1.048 151 K CB 0.736 33.298 32.500 0.104 0.000 0.842 151 K HN 0.428 nan 8.250 nan 0.000 0.526 152 G N 1.308 110.332 108.800 0.374 0.000 2.675 152 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 152 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 152 G C -0.547 174.479 174.900 0.211 0.000 1.215 152 G CA -0.675 44.606 45.100 0.302 0.000 0.777 152 G HN 0.249 nan 8.290 nan 0.000 0.638 153 A N 0.846 123.787 122.820 0.202 0.000 2.511 153 A HA 0.624 4.944 4.320 0.000 0.000 0.242 153 A C 1.181 178.694 177.584 -0.119 0.000 1.069 153 A CA 1.246 53.325 52.037 0.070 0.000 0.763 153 A CB 0.292 19.349 19.000 0.096 0.000 1.001 153 A HN 0.986 nan 8.150 nan 0.000 0.498 154 K N 0.638 120.992 120.400 -0.076 0.000 2.608 154 K HA 0.186 4.506 4.320 0.000 0.000 0.214 154 K C -1.171 175.390 176.600 -0.065 0.000 1.469 154 K CA -0.121 56.106 56.287 -0.100 0.000 1.012 154 K CB 0.400 32.879 32.500 -0.035 0.000 1.211 154 K HN 0.508 nan 8.250 nan 0.000 0.627 155 L N 0.796 122.004 121.223 -0.025 0.000 2.346 155 L HA 0.521 4.861 4.340 0.000 0.000 0.274 155 L C -0.193 176.692 176.870 0.025 0.000 1.007 155 L CA -0.421 54.423 54.840 0.007 0.000 0.818 155 L CB 1.574 43.655 42.059 0.036 0.000 1.284 155 L HN 0.224 nan 8.230 nan 0.000 0.424 156 A N 2.914 125.753 122.820 0.031 0.000 2.303 156 A HA -0.194 4.126 4.320 0.000 0.000 0.286 156 A C 0.962 178.585 177.584 0.065 0.000 1.429 156 A CA 1.221 53.292 52.037 0.058 0.000 0.738 156 A CB -1.257 17.799 19.000 0.094 0.000 1.149 156 A HN 0.829 nan 8.150 nan 0.000 0.364 157 R N -0.115 120.396 120.500 0.018 0.000 2.469 157 R HA 0.448 4.788 4.340 0.000 0.000 0.250 157 R C 0.931 177.235 176.300 0.007 0.000 0.909 157 R CA 0.401 56.507 56.100 0.010 0.000 1.050 157 R CB 0.407 30.657 30.300 -0.084 0.000 1.256 157 R HN 1.160 nan 8.270 nan 0.000 0.550 158 A N 1.939 124.764 122.820 0.009 0.000 2.386 158 A HA 0.564 4.884 4.320 0.000 0.000 0.248 158 A C 0.416 178.004 177.584 0.007 0.000 1.082 158 A CA -0.185 51.860 52.037 0.013 0.000 0.789 158 A CB 0.216 19.238 19.000 0.036 0.000 1.025 158 A HN 0.335 nan 8.150 nan 0.000 0.490 159 A N 0.370 123.188 122.820 -0.003 0.000 2.498 159 A HA 0.469 4.789 4.320 0.000 0.000 0.239 159 A C 1.704 179.309 177.584 0.034 0.000 1.068 159 A CA 0.739 52.771 52.037 -0.007 0.000 0.766 159 A CB -0.836 18.141 19.000 -0.040 0.000 1.003 159 A HN 2.745 nan 8.150 nan 0.000 0.497 160 G N 1.482 110.288 108.800 0.010 0.000 2.196 160 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 160 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 160 G C 0.754 175.669 174.900 0.025 0.000 0.975 160 G CA 1.751 46.863 45.100 0.021 0.000 0.648 160 G HN 2.125 nan 8.290 nan 0.000 0.538 161 T N -2.309 112.261 114.554 0.027 0.000 2.788 161 T HA 0.636 4.986 4.350 0.000 0.000 0.287 161 T C 0.139 174.870 174.700 0.053 0.000 1.007 161 T CA 0.652 62.776 62.100 0.040 0.000 1.005 161 T CB 2.019 70.913 68.868 0.042 0.000 1.012 161 T HN 1.626 nan 8.240 nan 0.000 0.530 162 S N -0.875 114.864 115.700 0.064 0.000 2.580 162 S HA 0.570 5.040 4.470 0.000 0.000 0.281 162 S C -1.644 172.999 174.600 0.071 0.000 1.129 162 S CA -0.416 57.835 58.200 0.084 0.000 0.862 162 S CB 0.696 63.942 63.200 0.077 0.000 1.090 162 S HN 1.454 nan 8.310 nan 0.000 0.451 163 A N 2.785 125.651 122.820 0.077 0.000 2.350 163 A HA 0.814 5.134 4.320 0.000 0.000 0.324 163 A C -0.568 177.048 177.584 0.054 0.000 1.118 163 A CA -0.554 51.519 52.037 0.060 0.000 0.783 163 A CB 1.680 20.716 19.000 0.060 0.000 1.236 163 A HN 0.782 nan 8.150 nan 0.000 0.457 164 Q N 0.882 120.708 119.800 0.043 0.000 2.248 164 Q HA 0.635 4.975 4.340 0.000 0.000 0.263 164 Q C -1.330 174.689 176.000 0.032 0.000 1.007 164 Q CA -0.736 55.089 55.803 0.036 0.000 0.877 164 Q CB 1.254 30.011 28.738 0.031 0.000 1.315 164 Q HN 0.657 nan 8.270 nan 0.000 0.454 165 I N 2.208 122.794 120.570 0.027 0.000 2.440 165 I HA 0.082 4.252 4.170 0.000 0.000 0.294 165 I C 0.562 176.688 176.117 0.015 0.000 0.995 165 I CA 0.170 61.482 61.300 0.021 0.000 1.306 165 I CB 1.475 39.485 38.000 0.016 0.000 1.407 165 I HN 0.668 nan 8.210 nan 0.000 0.501 166 Q N 2.460 122.267 119.800 0.013 0.000 2.378 166 Q HA 0.473 4.813 4.340 0.000 0.000 0.229 166 Q C 0.130 176.130 176.000 -0.000 0.000 0.882 166 Q CA 0.418 56.226 55.803 0.007 0.000 0.936 166 Q CB 1.118 29.860 28.738 0.008 0.000 1.092 166 Q HN 0.921 nan 8.270 nan 0.000 0.535 167 G N -0.429 108.370 108.800 -0.002 0.000 2.350 167 G HA2 0.255 4.215 3.960 0.000 0.000 0.305 167 G HA3 0.255 4.215 3.960 0.000 0.000 0.305 167 G C -1.642 173.249 174.900 -0.015 0.000 1.479 167 G CA -1.159 43.935 45.100 -0.011 0.000 0.949 167 G HN 0.001 nan 8.290 nan 0.000 0.651 168 R N -0.034 120.450 120.500 -0.027 0.000 2.549 168 R HA 0.811 5.151 4.340 0.000 0.000 0.267 168 R C -0.020 176.261 176.300 -0.032 0.000 1.045 168 R CA -0.616 55.463 56.100 -0.035 0.000 1.115 168 R CB 1.422 31.688 30.300 -0.058 0.000 1.121 168 R HN 0.731 nan 8.270 nan 0.000 0.543 169 E N 0.329 120.512 120.200 -0.029 0.000 2.677 169 E HA 0.313 4.663 4.350 0.000 0.000 0.330 169 E C -0.352 176.239 176.600 -0.015 0.000 0.933 169 E CA 0.181 56.564 56.400 -0.028 0.000 0.797 169 E CB 0.643 30.323 29.700 -0.033 0.000 1.326 169 E HN 0.717 nan 8.360 nan 0.000 0.404 170 G N 4.458 113.243 108.800 -0.025 0.000 2.564 170 G HA2 -0.342 3.618 3.960 0.000 0.000 0.273 170 G HA3 -0.342 3.618 3.960 0.000 0.000 0.273 170 G C 0.353 175.225 174.900 -0.045 0.000 1.242 170 G CA 0.416 45.508 45.100 -0.013 0.000 0.951 170 G HN 0.671 nan 8.290 nan 0.000 0.564 171 D N -0.209 120.164 120.400 -0.045 0.000 2.348 171 D HA 0.156 4.796 4.640 0.000 0.000 0.216 171 D C 0.967 176.957 176.300 -0.517 0.000 0.970 171 D CA 1.029 54.867 54.000 -0.270 0.000 0.889 171 D CB -0.029 40.615 40.800 -0.259 0.000 0.912 171 D HN 0.386 nan 8.370 nan 0.000 0.524 172 Y N -0.706 119.447 120.300 -0.244 0.000 2.545 172 Y HA 0.443 4.993 4.550 0.000 0.000 0.324 172 Y C 0.217 176.039 175.900 -0.129 0.000 1.220 172 Y CA -1.029 56.959 58.100 -0.186 0.000 1.290 172 Y CB 1.647 40.048 38.460 -0.098 0.000 1.355 172 Y HN -0.347 nan 8.280 nan 0.000 0.516 173 V N 2.505 122.481 119.914 0.102 0.000 2.808 173 V HA 0.494 4.614 4.120 0.000 0.000 0.308 173 V C -1.306 174.829 176.094 0.069 0.000 1.099 173 V CA -0.823 61.502 62.300 0.042 0.000 0.920 173 V CB 1.519 33.342 31.823 -0.000 0.000 1.014 173 V HN 0.542 nan 8.190 nan 0.000 0.425 174 I N 6.720 127.312 120.570 0.036 0.000 2.474 174 I HA 0.433 4.603 4.170 0.000 0.000 0.287 174 I C 0.171 176.311 176.117 0.037 0.000 1.048 174 I CA 0.382 61.702 61.300 0.034 0.000 1.383 174 I CB 1.040 39.046 38.000 0.011 0.000 1.412 174 I HN 0.500 nan 8.210 nan 0.000 0.531 175 L N 5.183 126.434 121.223 0.046 0.000 2.323 175 L HA 0.615 4.955 4.340 0.000 0.000 0.265 175 L C -0.226 176.667 176.870 0.038 0.000 1.012 175 L CA -1.224 53.643 54.840 0.045 0.000 0.820 175 L CB 2.020 44.115 42.059 0.059 0.000 1.334 175 L HN 0.467 nan 8.230 nan 0.000 0.427 176 R N 2.073 122.595 120.500 0.036 0.000 2.287 176 R HA 0.495 4.835 4.340 0.000 0.000 0.316 176 R C -1.301 175.022 176.300 0.037 0.000 1.050 176 R CA -0.280 55.840 56.100 0.033 0.000 0.983 176 R CB 0.114 30.430 30.300 0.028 0.000 1.140 176 R HN 0.483 nan 8.270 nan 0.000 0.528 177 L N 6.277 127.522 121.223 0.037 0.000 2.452 177 L HA 0.293 4.633 4.340 0.000 0.000 0.267 177 L C -1.209 175.681 176.870 0.034 0.000 1.188 177 L CA -2.006 52.858 54.840 0.038 0.000 0.821 177 L CB 0.821 42.903 42.059 0.037 0.000 1.102 177 L HN 0.503 nan 8.230 nan 0.000 0.470 178 P HA -0.153 nan 4.420 nan 0.000 0.218 178 P C 1.317 178.634 177.300 0.028 0.000 1.146 178 P CA 1.100 64.220 63.100 0.034 0.000 0.813 178 P CB 0.237 31.958 31.700 0.036 0.000 0.778 179 S N -1.768 113.948 115.700 0.026 0.000 2.355 179 S HA 0.055 4.525 4.470 0.000 0.000 0.222 179 S C 1.866 176.478 174.600 0.021 0.000 1.031 179 S CA 1.698 59.911 58.200 0.022 0.000 0.993 179 S CB -0.829 62.383 63.200 0.020 0.000 0.859 179 S HN 0.387 nan 8.310 nan 0.000 0.453 180 G N 0.345 109.158 108.800 0.022 0.000 2.551 180 G HA2 -0.120 3.840 3.960 0.000 0.000 0.186 180 G HA3 -0.120 3.840 3.960 0.000 0.000 0.186 180 G C -0.303 174.609 174.900 0.020 0.000 1.002 180 G CA -0.487 44.625 45.100 0.020 0.000 0.723 180 G HN 0.408 nan 8.290 nan 0.000 0.481 181 E N 0.509 120.722 120.200 0.022 0.000 2.502 181 E HA 0.247 4.597 4.350 0.000 0.000 0.261 181 E C 0.031 176.647 176.600 0.026 0.000 0.974 181 E CA 0.428 56.842 56.400 0.023 0.000 0.936 181 E CB 0.582 30.298 29.700 0.027 0.000 0.926 181 E HN 0.300 nan 8.360 nan 0.000 0.459 182 L N 4.892 126.129 121.223 0.023 0.000 2.371 182 L HA 0.295 4.635 4.340 0.000 0.000 0.262 182 L C 0.296 177.183 176.870 0.028 0.000 1.054 182 L CA -0.413 54.441 54.840 0.023 0.000 0.924 182 L CB 0.154 42.221 42.059 0.013 0.000 1.295 182 L HN 0.367 nan 8.230 nan 0.000 0.441 183 R N 1.788 122.316 120.500 0.046 0.000 2.604 183 R HA 0.535 4.875 4.340 0.000 0.000 0.287 183 R C -0.795 175.553 176.300 0.081 0.000 0.970 183 R CA -0.890 55.250 56.100 0.067 0.000 0.946 183 R CB 1.640 31.996 30.300 0.093 0.000 1.127 183 R HN 0.236 nan 8.270 nan 0.000 0.473 184 K N 2.071 122.515 120.400 0.073 0.000 2.322 184 K HA 0.248 4.568 4.320 0.000 0.000 0.283 184 K C -0.657 176.123 176.600 0.299 0.000 1.042 184 K CA -0.529 55.819 56.287 0.102 0.000 0.958 184 K CB 1.568 33.998 32.500 -0.118 0.000 0.984 184 K HN 0.302 nan 8.250 nan 0.000 0.473 185 V N 2.145 122.270 119.914 0.351 0.000 2.715 185 V HA 0.145 4.265 4.120 0.000 0.000 0.310 185 V C -0.157 176.178 176.094 0.401 0.000 1.054 185 V CA -1.048 61.496 62.300 0.406 0.000 0.928 185 V CB 1.521 33.471 31.823 0.213 0.000 1.007 185 V HN 0.766 nan 8.190 nan 0.000 0.437 186 H N 1.563 120.694 119.070 0.101 0.000 2.771 186 H HA 0.311 4.867 4.556 0.000 0.000 0.364 186 H C 1.281 176.474 175.328 -0.224 0.000 1.133 186 H CA 1.148 56.907 56.048 -0.483 0.000 1.423 186 H CB 1.518 30.971 29.762 -0.515 0.000 1.425 186 H HN 0.741 nan 8.280 nan 0.000 0.606 187 G N 2.098 110.509 108.800 -0.649 0.000 2.402 187 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 187 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 187 G C 1.057 175.933 174.900 -0.040 0.000 1.162 187 G CA 0.285 45.215 45.100 -0.283 0.000 0.777 187 G HN 0.674 nan 8.290 nan 0.000 0.539 188 E N -0.087 120.224 120.200 0.185 0.000 2.515 188 E HA -0.026 4.324 4.350 0.000 0.000 0.201 188 E C 0.571 177.200 176.600 0.049 0.000 1.071 188 E CA -0.025 56.443 56.400 0.113 0.000 0.880 188 E CB -0.431 29.333 29.700 0.106 0.000 0.828 188 E HN 0.252 nan 8.360 nan 0.000 0.540 189 C N 2.284 121.631 119.300 0.078 0.000 2.624 189 C HA 0.119 4.579 4.460 0.000 0.000 0.397 189 C C 0.936 175.981 174.990 0.092 0.000 1.331 189 C CA -0.843 58.225 59.018 0.084 0.000 1.716 189 C CB -1.732 26.070 27.740 0.104 0.000 2.452 189 C HN 0.193 nan 8.230 nan 0.000 0.586 190 Y N 1.362 121.678 120.300 0.026 0.000 2.321 190 Y HA 0.372 4.922 4.550 0.000 0.000 0.353 190 Y C 0.796 176.758 175.900 0.103 0.000 1.276 190 Y CA 1.037 59.192 58.100 0.093 0.000 1.545 190 Y CB 0.405 38.992 38.460 0.212 0.000 1.377 190 Y HN 0.808 nan 8.280 nan 0.000 0.650 191 A N 0.750 123.707 122.820 0.230 0.000 2.483 191 A HA 0.327 4.647 4.320 0.000 0.000 0.315 191 A C -0.654 176.947 177.584 0.028 0.000 1.027 191 A CA -0.397 51.707 52.037 0.111 0.000 0.996 191 A CB -0.275 18.760 19.000 0.058 0.000 1.288 191 A HN 0.671 nan 8.150 nan 0.000 0.371 192 T N 1.454 115.969 114.554 -0.065 0.000 2.834 192 T HA 0.433 4.783 4.350 0.000 0.000 0.298 192 T C 0.456 174.951 174.700 -0.342 0.000 0.966 192 T CA 0.403 62.392 62.100 -0.184 0.000 1.141 192 T CB 0.390 69.140 68.868 -0.196 0.000 0.905 192 T HN 1.879 nan 8.240 nan 0.000 0.535 193 V N 5.861 125.701 119.914 -0.124 0.000 2.740 193 V HA 0.587 4.707 4.120 0.000 0.000 0.303 193 V C 1.023 177.141 176.094 0.040 0.000 1.054 193 V CA 1.634 63.910 62.300 -0.040 0.000 1.106 193 V CB -0.143 31.688 31.823 0.013 0.000 0.957 193 V HN 1.647 nan 8.190 nan 0.000 0.486 194 G N 3.847 112.716 108.800 0.114 0.000 2.483 194 G HA2 0.430 4.390 3.960 0.000 0.000 0.521 194 G HA3 0.430 4.390 3.960 0.000 0.000 0.521 194 G C -0.464 174.633 174.900 0.329 0.000 1.278 194 G CA -0.218 45.005 45.100 0.205 0.000 0.965 194 G HN 2.019 nan 8.290 nan 0.000 0.504 195 A N -1.094 121.852 122.820 0.210 0.000 2.337 195 A HA 0.886 5.206 4.320 0.000 0.000 0.331 195 A C 0.461 177.995 177.584 -0.082 0.000 1.137 195 A CA 0.071 52.176 52.037 0.113 0.000 0.807 195 A CB 1.553 20.590 19.000 0.062 0.000 1.250 195 A HN 1.990 nan 8.150 nan 0.000 0.468 196 V N 1.870 121.689 119.914 -0.158 0.000 2.872 196 V HA 0.277 4.397 4.120 0.000 0.000 0.307 196 V C 1.785 177.792 176.094 -0.145 0.000 1.072 196 V CA 0.707 62.843 62.300 -0.273 0.000 1.148 196 V CB 0.491 32.228 31.823 -0.143 0.000 0.954 196 V HN 1.211 nan 8.190 nan 0.000 0.490 197 G N 2.452 111.164 108.800 -0.146 0.000 2.434 197 G HA2 -0.199 3.761 3.960 0.000 0.000 0.150 197 G HA3 -0.199 3.761 3.960 0.000 0.000 0.150 197 G C 0.567 175.446 174.900 -0.035 0.000 1.744 197 G CA 0.318 45.372 45.100 -0.077 0.000 0.973 197 G HN 0.936 nan 8.290 nan 0.000 0.397 198 N N 1.058 119.745 118.700 -0.021 0.000 1.939 198 N HA 0.062 4.802 4.740 0.000 0.000 0.301 198 N C 1.032 176.563 175.510 0.035 0.000 1.353 198 N CA 0.286 53.341 53.050 0.009 0.000 0.851 198 N CB 0.168 38.662 38.487 0.011 0.000 1.153 198 N HN 0.420 nan 8.380 nan 0.000 0.496 199 A N 3.451 126.294 122.820 0.038 0.000 2.167 199 A HA 0.041 4.361 4.320 0.000 0.000 0.208 199 A C 1.286 178.907 177.584 0.061 0.000 1.198 199 A CA 0.110 52.176 52.037 0.049 0.000 0.863 199 A CB 0.352 19.367 19.000 0.026 0.000 0.904 199 A HN 0.707 nan 8.150 nan 0.000 0.484 200 D N -0.426 120.004 120.400 0.049 0.000 2.371 200 D HA -0.072 4.568 4.640 0.000 0.000 0.234 200 D C 1.257 177.594 176.300 0.062 0.000 1.049 200 D CA 0.620 54.641 54.000 0.035 0.000 0.907 200 D CB -0.156 40.648 40.800 0.007 0.000 0.891 200 D HN 0.671 nan 8.370 nan 0.000 0.531 201 H N 2.327 121.399 119.070 0.004 0.000 2.353 201 H HA -0.119 4.437 4.556 0.000 0.000 0.300 201 H C 1.899 177.239 175.328 0.020 0.000 1.090 201 H CA 2.060 58.119 56.048 0.018 0.000 1.327 201 H CB 0.210 29.988 29.762 0.026 0.000 1.383 201 H HN 0.125 nan 8.280 nan 0.000 0.508 202 K N -0.453 119.849 120.400 -0.164 0.000 2.281 202 K HA -0.110 4.210 4.320 0.000 0.000 0.203 202 K C 1.116 177.624 176.600 -0.152 0.000 1.046 202 K CA 1.635 57.793 56.287 -0.214 0.000 0.938 202 K CB -0.020 32.433 32.500 -0.079 0.000 0.737 202 K HN 0.210 nan 8.250 nan 0.000 0.458 203 N N 1.097 119.744 118.700 -0.089 0.000 2.461 203 N HA 0.075 4.815 4.740 0.000 0.000 0.188 203 N C -0.125 175.362 175.510 -0.037 0.000 1.134 203 N CA 0.085 53.106 53.050 -0.049 0.000 0.878 203 N CB -0.242 38.232 38.487 -0.022 0.000 0.972 203 N HN 0.339 nan 8.380 nan 0.000 0.456 204 I N -1.484 119.052 120.570 -0.057 0.000 2.638 204 I HA 0.222 4.392 4.170 0.000 0.000 0.286 204 I C 0.145 176.257 176.117 -0.009 0.000 1.088 204 I CA -1.008 60.287 61.300 -0.009 0.000 1.397 204 I CB 0.406 38.420 38.000 0.023 0.000 1.414 204 I HN -0.345 nan 8.210 nan 0.000 0.566 205 V N 6.424 126.357 119.914 0.031 0.000 2.407 205 V HA 0.278 4.398 4.120 0.000 0.000 0.291 205 V C 1.037 177.150 176.094 0.033 0.000 1.018 205 V CA -0.527 61.788 62.300 0.025 0.000 0.842 205 V CB 1.304 33.158 31.823 0.053 0.000 0.996 205 V HN 0.837 nan 8.190 nan 0.000 0.426 206 L N 3.770 124.991 121.223 -0.003 0.000 2.046 206 L HA 0.070 4.410 4.340 0.000 0.000 0.208 206 L C 1.959 178.798 176.870 -0.052 0.000 1.077 206 L CA 1.902 56.726 54.840 -0.027 0.000 0.747 206 L CB -0.564 41.460 42.059 -0.058 0.000 0.896 206 L HN 1.016 nan 8.230 nan 0.000 0.432 207 G N 0.564 109.344 108.800 -0.034 0.000 2.779 207 G HA2 -0.363 3.597 3.960 0.000 0.000 0.284 207 G HA3 -0.363 3.597 3.960 0.000 0.000 0.284 207 G C 0.209 175.063 174.900 -0.077 0.000 1.326 207 G CA 0.335 45.425 45.100 -0.017 0.000 0.983 207 G HN 0.477 nan 8.290 nan 0.000 0.555 208 K N 1.314 121.637 120.400 -0.127 0.000 2.286 208 K HA 0.651 4.971 4.320 0.000 0.000 0.256 208 K C 1.572 178.047 176.600 -0.209 0.000 0.999 208 K CA 0.657 56.848 56.287 -0.160 0.000 0.908 208 K CB 0.709 33.094 32.500 -0.192 0.000 0.981 208 K HN 1.261 nan 8.250 nan 0.000 0.500 209 A N 1.887 124.598 122.820 -0.182 0.000 2.015 209 A HA -0.040 4.280 4.320 0.000 0.000 0.219 209 A C 2.245 179.659 177.584 -0.284 0.000 1.163 209 A CA 1.525 53.453 52.037 -0.181 0.000 0.646 209 A CB -1.305 17.623 19.000 -0.119 0.000 0.806 209 A HN 0.971 nan 8.150 nan 0.000 0.448 210 G N -0.061 108.503 108.800 -0.394 0.000 2.513 210 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 210 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 210 G C 1.744 175.910 174.900 -1.223 0.000 1.160 210 G CA 1.078 45.768 45.100 -0.683 0.000 0.767 210 G HN 0.567 nan 8.290 nan 0.000 0.571 211 R N 0.075 119.889 120.500 -1.142 0.000 2.152 211 R HA -0.007 4.333 4.340 0.000 0.000 0.232 211 R C 2.970 179.088 176.300 -0.302 0.000 1.117 211 R CA 1.187 56.774 56.100 -0.855 0.000 0.981 211 R CB -0.192 29.843 30.300 -0.441 0.000 0.870 211 R HN 0.328 nan 8.270 nan 0.000 0.451 212 S N 0.083 115.635 115.700 -0.246 0.000 2.368 212 S HA -0.046 4.424 4.470 0.000 0.000 0.224 212 S C 1.777 176.366 174.600 -0.018 0.000 1.029 212 S CA 0.857 59.007 58.200 -0.083 0.000 0.988 212 S CB 0.031 63.186 63.200 -0.075 0.000 0.838 212 S HN 0.235 nan 8.310 nan 0.000 0.462 213 R N 0.667 121.123 120.500 -0.073 0.000 2.073 213 R HA -0.045 4.295 4.340 0.000 0.000 0.234 213 R C 1.916 178.360 176.300 0.239 0.000 1.134 213 R CA 1.042 57.179 56.100 0.063 0.000 0.952 213 R CB -1.066 29.266 30.300 0.054 0.000 0.850 213 R HN 0.483 nan 8.270 nan 0.000 0.433 214 W N 1.342 122.689 121.300 0.079 0.000 2.321 214 W HA -0.090 4.570 4.660 0.000 0.000 0.306 214 W C 2.064 178.653 176.519 0.117 0.000 1.217 214 W CA 0.529 57.936 57.345 0.103 0.000 1.257 214 W CB -0.999 28.511 29.460 0.082 0.000 1.145 214 W HN 0.051 nan 8.180 nan 0.000 0.509 215 L N -0.101 121.315 121.223 0.323 0.000 2.552 215 L HA 0.151 4.491 4.340 0.000 0.000 0.227 215 L C 1.791 178.773 176.870 0.186 0.000 1.146 215 L CA 0.980 55.959 54.840 0.232 0.000 0.858 215 L CB -1.074 41.093 42.059 0.180 0.000 0.969 215 L HN 0.260 nan 8.230 nan 0.000 0.451 216 G N 0.896 109.807 108.800 0.184 0.000 2.132 216 G HA2 -0.259 3.701 3.960 0.000 0.000 0.234 216 G HA3 -0.259 3.701 3.960 0.000 0.000 0.234 216 G C 0.137 175.116 174.900 0.131 0.000 0.989 216 G CA -0.416 44.775 45.100 0.151 0.000 0.676 216 G HN 0.403 nan 8.290 nan 0.000 0.522 217 R N 0.945 121.516 120.500 0.118 0.000 2.198 217 R HA 0.437 4.777 4.340 0.000 0.000 0.339 217 R C 0.706 177.068 176.300 0.103 0.000 1.020 217 R CA -0.813 55.353 56.100 0.111 0.000 0.864 217 R CB 0.935 31.282 30.300 0.080 0.000 1.105 217 R HN 0.135 nan 8.270 nan 0.000 0.463 218 R N 2.695 123.283 120.500 0.147 0.000 2.726 218 R HA 0.192 4.532 4.340 0.000 0.000 0.272 218 R C -1.954 174.397 176.300 0.085 0.000 1.097 218 R CA -1.732 54.454 56.100 0.144 0.000 1.198 218 R CB -0.212 30.223 30.300 0.226 0.000 1.114 218 R HN 0.438 nan 8.270 nan 0.000 0.550 219 P HA 0.020 nan 4.420 nan 0.000 0.268 219 P C -0.794 176.354 177.300 -0.253 0.000 1.204 219 P CA 0.286 63.354 63.100 -0.053 0.000 0.768 219 P CB 0.323 32.009 31.700 -0.023 0.000 0.842 220 H N 1.898 120.643 119.070 -0.540 0.000 2.623 220 H HA 0.388 4.944 4.556 0.000 0.000 0.299 220 H C -0.665 174.265 175.328 -0.665 0.000 1.052 220 H CA -0.815 54.552 56.048 -1.134 0.000 1.231 220 H CB 0.700 29.979 29.762 -0.805 0.000 1.389 220 H HN 0.128 nan 8.280 nan 0.000 0.469 221 V N 6.743 126.236 119.914 -0.702 0.000 2.498 221 V HA 0.312 4.432 4.120 0.000 0.000 0.279 221 V C 0.032 175.997 176.094 -0.216 0.000 1.048 221 V CA -0.433 61.714 62.300 -0.255 0.000 0.967 221 V CB 0.417 32.184 31.823 -0.094 0.000 0.988 221 V HN 0.875 nan 8.190 nan 0.000 0.473 222 R N 4.461 124.893 120.500 -0.112 0.000 2.694 222 R HA 0.270 4.610 4.340 0.000 0.000 0.268 222 R C 1.529 177.686 176.300 -0.238 0.000 1.061 222 R CA 0.321 56.357 56.100 -0.107 0.000 1.133 222 R CB 0.287 30.551 30.300 -0.060 0.000 1.020 222 R HN 0.907 nan 8.270 nan 0.000 0.475 223 G N 0.879 109.423 108.800 -0.427 0.000 2.408 223 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 223 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 223 G C 1.365 176.095 174.900 -0.283 0.000 1.150 223 G CA 0.774 45.325 45.100 -0.914 0.000 0.776 223 G HN 0.664 nan 8.290 nan 0.000 0.542 224 A N 1.102 123.881 122.820 -0.068 0.000 1.972 224 A HA 0.282 4.602 4.320 0.000 0.000 0.219 224 A C 2.656 180.228 177.584 -0.019 0.000 1.169 224 A CA 2.020 54.069 52.037 0.020 0.000 0.635 224 A CB -0.552 18.457 19.000 0.016 0.000 0.810 224 A HN 0.789 nan 8.150 nan 0.000 0.446 225 A N -1.126 121.661 122.820 -0.055 0.000 2.209 225 A HA 0.303 4.623 4.320 0.000 0.000 0.212 225 A C 1.231 178.790 177.584 -0.041 0.000 1.158 225 A CA 0.455 52.465 52.037 -0.045 0.000 0.742 225 A CB -0.392 18.576 19.000 -0.053 0.000 0.790 225 A HN 0.575 nan 8.150 nan 0.000 0.472 226 M N -0.746 118.825 119.600 -0.049 0.000 2.527 226 M HA 0.250 4.730 4.480 0.000 0.000 0.283 226 M C -0.150 176.150 176.300 -0.001 0.000 1.188 226 M CA -0.344 54.938 55.300 -0.030 0.000 0.941 226 M CB 0.510 33.085 32.600 -0.042 0.000 1.498 226 M HN 0.196 nan 8.290 nan 0.000 0.510 227 N N 0.884 119.584 118.700 -0.000 0.000 2.482 227 N HA 0.281 5.021 4.740 0.000 0.000 0.279 227 N C -1.910 173.605 175.510 0.009 0.000 1.182 227 N CA -1.596 51.456 53.050 0.003 0.000 0.969 227 N CB 1.094 39.578 38.487 -0.005 0.000 1.201 227 N HN 0.387 nan 8.380 nan 0.000 0.523 228 P HA -0.133 nan 4.420 nan 0.000 0.218 228 P C 1.049 178.337 177.300 -0.021 0.000 1.146 228 P CA 1.226 64.324 63.100 -0.003 0.000 0.813 228 P CB 0.112 31.809 31.700 -0.005 0.000 0.778 229 V N 0.078 119.981 119.914 -0.020 0.000 3.041 229 V HA -0.089 4.031 4.120 0.000 0.000 0.260 229 V C 1.795 177.864 176.094 -0.042 0.000 1.105 229 V CA 1.762 64.045 62.300 -0.029 0.000 1.125 229 V CB -1.034 30.776 31.823 -0.022 0.000 0.730 229 V HN 0.078 nan 8.190 nan 0.000 0.479 230 D N -1.923 118.457 120.400 -0.033 0.000 2.380 230 D HA 0.152 4.792 4.640 0.000 0.000 0.212 230 D C 0.671 176.948 176.300 -0.037 0.000 1.021 230 D CA 0.615 54.590 54.000 -0.042 0.000 0.884 230 D CB 0.568 41.352 40.800 -0.026 0.000 1.001 230 D HN 0.472 nan 8.370 nan 0.000 0.506 231 H N -1.170 117.808 119.070 -0.153 0.000 3.094 231 H HA 0.128 4.684 4.556 0.000 0.000 0.346 231 H C -2.285 172.956 175.328 -0.145 0.000 1.238 231 H CA -1.060 54.862 56.048 -0.210 0.000 1.209 231 H CB 2.569 32.198 29.762 -0.221 0.000 1.911 231 H HN -0.353 nan 8.280 nan 0.000 0.540 232 P HA -0.140 nan 4.420 nan 0.000 0.216 232 P C 0.646 178.048 177.300 0.170 0.000 1.153 232 P CA 1.379 64.362 63.100 -0.194 0.000 0.858 232 P CB 0.135 31.629 31.700 -0.344 0.000 0.789 233 H N -1.276 117.920 119.070 0.210 0.000 2.562 233 H HA 0.178 4.734 4.556 0.000 0.000 0.274 233 H C 1.672 177.054 175.328 0.091 0.000 1.038 233 H CA 0.233 56.381 56.048 0.166 0.000 1.161 233 H CB -1.396 28.471 29.762 0.174 0.000 1.318 233 H HN 0.093 nan 8.280 nan 0.000 0.617 234 G N 0.360 109.275 108.800 0.192 0.000 3.262 234 G HA2 -0.023 3.937 3.960 0.000 0.000 0.222 234 G HA3 -0.023 3.937 3.960 0.000 0.000 0.222 234 G C 1.645 176.573 174.900 0.046 0.000 1.269 234 G CA 0.395 45.547 45.100 0.088 0.000 1.032 234 G HN 0.498 nan 8.290 nan 0.000 0.502 235 G N 0.453 109.280 108.800 0.045 0.000 2.422 235 G HA2 0.170 4.130 3.960 0.000 0.000 0.218 235 G HA3 0.170 4.130 3.960 0.000 0.000 0.218 235 G C 1.739 176.644 174.900 0.008 0.000 1.146 235 G CA 0.827 45.937 45.100 0.017 0.000 0.769 235 G HN 1.289 nan 8.290 nan 0.000 0.547 236 G N 0.136 108.941 108.800 0.009 0.000 2.587 236 G HA2 -0.383 3.577 3.960 0.000 0.000 0.246 236 G HA3 -0.383 3.577 3.960 0.000 0.000 0.246 236 G C 0.793 175.689 174.900 -0.006 0.000 1.058 236 G CA 0.774 45.874 45.100 0.000 0.000 0.658 236 G HN 0.507 nan 8.290 nan 0.000 0.538 237 E N 2.547 122.744 120.200 -0.006 0.000 2.847 237 E HA 0.334 4.684 4.350 0.000 0.000 0.290 237 E C 1.204 177.798 176.600 -0.010 0.000 1.103 237 E CA 1.135 57.530 56.400 -0.008 0.000 1.173 237 E CB -1.384 28.312 29.700 -0.007 0.000 1.045 237 E HN 1.724 nan 8.360 nan 0.000 0.461 238 G N 3.691 112.485 108.800 -0.011 0.000 3.413 238 G HA2 -0.293 3.667 3.960 0.000 0.000 0.556 238 G HA3 -0.293 3.667 3.960 0.000 0.000 0.556 238 G C -0.056 174.835 174.900 -0.015 0.000 0.870 238 G CA -0.234 44.859 45.100 -0.012 0.000 0.729 238 G HN 0.509 nan 8.290 nan 0.000 0.428 239 R N -0.311 120.180 120.500 -0.016 0.000 2.114 239 R HA -0.065 4.275 4.340 0.000 0.000 0.164 239 R C 1.272 177.559 176.300 -0.021 0.000 0.443 239 R CA 1.399 57.487 56.100 -0.019 0.000 0.438 239 R CB -1.339 28.950 30.300 -0.019 0.000 1.627 239 R HN 1.621 nan 8.270 nan 0.000 0.550 240 A N 3.651 126.458 122.820 -0.023 0.000 2.257 240 A HA 0.710 5.030 4.320 0.000 0.000 0.289 240 A C -1.735 175.824 177.584 -0.042 0.000 1.095 240 A CA -1.053 50.967 52.037 -0.028 0.000 0.836 240 A CB 0.383 19.368 19.000 -0.024 0.000 1.111 240 A HN 0.331 nan 8.150 nan 0.000 0.497 241 P HA 0.617 nan 4.420 nan 0.000 0.290 241 P C -1.139 176.094 177.300 -0.111 0.000 1.283 241 P CA -0.935 62.122 63.100 -0.071 0.000 0.869 241 P CB 0.581 32.249 31.700 -0.054 0.000 1.100 242 R N 0.454 120.850 120.500 -0.174 0.000 2.494 242 R HA 0.317 4.657 4.340 0.000 0.000 0.291 242 R C 1.457 177.666 176.300 -0.150 0.000 0.953 242 R CA 0.617 56.550 56.100 -0.277 0.000 1.098 242 R CB -1.186 28.928 30.300 -0.311 0.000 0.911 242 R HN 0.757 nan 8.270 nan 0.000 0.407 243 G N 1.711 110.439 108.800 -0.120 0.000 3.605 243 G HA2 0.206 4.166 3.960 0.000 0.000 0.277 243 G HA3 0.206 4.166 3.960 0.000 0.000 0.277 243 G C 0.093 174.970 174.900 -0.039 0.000 1.093 243 G CA -0.117 44.947 45.100 -0.060 0.000 0.821 243 G HN 0.425 nan 8.290 nan 0.000 0.532 244 R N -0.611 119.861 120.500 -0.047 0.000 2.733 244 R HA 0.529 4.869 4.340 0.000 0.000 0.272 244 R C -3.070 173.232 176.300 0.002 0.000 1.029 244 R CA -1.297 54.798 56.100 -0.007 0.000 0.888 244 R CB 1.041 31.354 30.300 0.022 0.000 1.251 244 R HN -0.165 nan 8.270 nan 0.000 0.464 245 P HA 0.191 nan 4.420 nan 0.000 0.266 245 P C -2.485 174.871 177.300 0.093 0.000 1.215 245 P CA -0.882 62.248 63.100 0.050 0.000 0.763 245 P CB 0.211 31.946 31.700 0.058 0.000 0.806 246 P HA 0.039 nan 4.420 nan 0.000 0.259 246 P C -0.613 176.818 177.300 0.219 0.000 1.163 246 P CA 1.015 64.258 63.100 0.238 0.000 0.760 246 P CB 0.222 32.031 31.700 0.182 0.000 0.762 247 A N 3.038 125.982 122.820 0.207 0.000 2.423 247 A HA 0.683 5.003 4.320 0.000 0.000 0.304 247 A C 0.105 177.435 177.584 -0.423 0.000 1.104 247 A CA -0.439 51.528 52.037 -0.118 0.000 0.757 247 A CB 1.082 20.000 19.000 -0.138 0.000 1.313 247 A HN 0.487 nan 8.150 nan 0.000 0.423 248 S N 0.732 116.016 115.700 -0.694 0.000 2.614 248 S HA 0.383 4.853 4.470 0.000 0.000 0.265 248 S C -1.974 172.081 174.600 -0.908 0.000 1.303 248 S CA -0.696 56.980 58.200 -0.873 0.000 1.000 248 S CB 0.381 62.487 63.200 -1.823 0.000 0.935 248 S HN 0.373 nan 8.310 nan 0.000 0.551 249 P HA -0.076 nan 4.420 nan 0.000 0.220 249 P C 0.630 177.277 177.300 -1.089 0.000 1.144 249 P CA 1.332 63.732 63.100 -1.168 0.000 0.800 249 P CB -0.024 30.821 31.700 -1.426 0.000 0.772 250 W N -2.157 118.881 121.300 -0.436 0.000 3.278 250 W HA 0.390 5.050 4.660 0.000 0.000 0.308 250 W C 1.345 177.683 176.519 -0.303 0.000 1.253 250 W CA 0.722 57.903 57.345 -0.274 0.000 1.759 250 W CB -0.141 29.279 29.460 -0.066 0.000 1.093 250 W HN 0.145 nan 8.180 nan 0.000 0.648 251 G N 0.335 108.928 108.800 -0.345 0.000 2.697 251 G HA2 -0.206 3.754 3.960 0.000 0.000 0.200 251 G HA3 -0.206 3.754 3.960 0.000 0.000 0.200 251 G C 0.156 174.961 174.900 -0.159 0.000 1.106 251 G CA -0.248 44.727 45.100 -0.208 0.000 0.748 251 G HN 0.144 nan 8.290 nan 0.000 0.503 252 W N 2.806 124.165 121.300 0.098 0.000 2.170 252 W HA 0.591 5.251 4.660 0.000 0.000 0.342 252 W C 0.247 176.813 176.519 0.079 0.000 1.294 252 W CA -0.225 57.169 57.345 0.081 0.000 1.246 252 W CB -0.095 29.416 29.460 0.085 0.000 1.156 252 W HN 0.378 nan 8.180 nan 0.000 0.572 253 Q N 1.097 121.121 119.800 0.373 0.000 2.394 253 Q HA 0.085 4.425 4.340 0.000 0.000 0.248 253 Q C 0.745 177.003 176.000 0.429 0.000 0.992 253 Q CA 0.304 56.266 55.803 0.265 0.000 0.888 253 Q CB 1.020 29.872 28.738 0.189 0.000 1.257 253 Q HN 0.597 nan 8.270 nan 0.000 0.462 254 T N -0.783 113.946 114.554 0.293 0.000 3.058 254 T HA 0.070 4.420 4.350 0.000 0.000 0.278 254 T C 0.972 175.804 174.700 0.220 0.000 0.974 254 T CA -0.165 62.146 62.100 0.351 0.000 0.893 254 T CB 0.278 69.330 68.868 0.307 0.000 1.138 254 T HN 0.637 nan 8.240 nan 0.000 0.529 255 K N 0.029 120.529 120.400 0.166 0.000 2.432 255 K HA 0.350 4.670 4.320 0.000 0.000 0.196 255 K C 1.474 178.133 176.600 0.098 0.000 1.038 255 K CA 1.031 57.388 56.287 0.117 0.000 0.986 255 K CB 0.173 32.729 32.500 0.093 0.000 0.782 255 K HN 0.263 nan 8.250 nan 0.000 0.485 256 G N 0.970 109.835 108.800 0.108 0.000 4.665 256 G HA2 0.016 3.976 3.960 0.000 0.000 0.219 256 G HA3 0.016 3.976 3.960 0.000 0.000 0.219 256 G C -0.533 174.410 174.900 0.072 0.000 0.664 256 G CA -0.683 44.464 45.100 0.078 0.000 0.907 256 G HN 0.131 nan 8.290 nan 0.000 0.689 257 L N 2.178 123.459 121.223 0.098 0.000 2.615 257 L HA 0.267 4.607 4.340 0.000 0.000 0.271 257 L C 0.391 177.277 176.870 0.028 0.000 1.183 257 L CA 0.144 55.030 54.840 0.077 0.000 0.933 257 L CB 0.365 42.500 42.059 0.127 0.000 1.199 257 L HN 0.001 nan 8.230 nan 0.000 0.487 258 K N 2.984 123.390 120.400 0.010 0.000 2.322 258 K HA 0.137 4.457 4.320 0.000 0.000 0.283 258 K C -0.089 176.482 176.600 -0.048 0.000 1.042 258 K CA -0.004 56.274 56.287 -0.016 0.000 0.958 258 K CB 0.884 33.379 32.500 -0.008 0.000 0.984 258 K HN 0.533 nan 8.250 nan 0.000 0.473 259 T N 3.788 118.293 114.554 -0.081 0.000 2.840 259 T HA 0.449 4.799 4.350 0.000 0.000 0.287 259 T C -1.075 173.568 174.700 -0.095 0.000 0.991 259 T CA -0.805 61.224 62.100 -0.119 0.000 0.964 259 T CB 0.475 69.213 68.868 -0.217 0.000 0.954 259 T HN 0.740 nan 8.240 nan 0.000 0.438 260 R N 4.343 124.797 120.500 -0.077 0.000 3.283 260 R HA 0.074 4.414 4.340 0.000 0.000 0.306 260 R C -0.869 175.402 176.300 -0.048 0.000 0.914 260 R CA -0.519 55.544 56.100 -0.062 0.000 0.987 260 R CB 0.311 30.584 30.300 -0.046 0.000 1.407 260 R HN 0.916 nan 8.270 nan 0.000 0.382 261 K N 4.192 124.562 120.400 -0.051 0.000 2.477 261 K HA -0.113 4.207 4.320 0.000 0.000 0.275 261 K C 0.320 176.903 176.600 -0.028 0.000 1.054 261 K CA 0.357 56.621 56.287 -0.039 0.000 1.135 261 K CB 0.595 33.071 32.500 -0.040 0.000 0.854 261 K HN 0.546 nan 8.250 nan 0.000 0.484 262 R N 2.505 122.993 120.500 -0.021 0.000 2.075 262 R HA -0.143 4.197 4.340 0.000 0.000 0.232 262 R C 1.549 177.843 176.300 -0.010 0.000 1.126 262 R CA 1.814 57.906 56.100 -0.014 0.000 0.963 262 R CB -0.336 29.958 30.300 -0.010 0.000 0.858 262 R HN 0.711 nan 8.270 nan 0.000 0.435 263 R N 1.907 122.400 120.500 -0.011 0.000 2.386 263 R HA 0.078 4.418 4.340 0.000 0.000 0.216 263 R C 0.041 176.334 176.300 -0.011 0.000 1.119 263 R CA 0.161 56.256 56.100 -0.008 0.000 1.158 263 R CB -0.251 30.044 30.300 -0.008 0.000 1.057 263 R HN 0.006 nan 8.270 nan 0.000 0.489 264 K N 2.463 122.854 120.400 -0.016 0.000 2.401 264 K HA 0.070 4.390 4.320 0.000 0.000 0.278 264 K C -1.370 175.218 176.600 -0.019 0.000 1.018 264 K CA -1.630 54.642 56.287 -0.024 0.000 0.981 264 K CB 0.876 33.359 32.500 -0.030 0.000 0.933 264 K HN -0.091 nan 8.250 nan 0.000 0.477 265 P HA -0.108 nan 4.420 nan 0.000 0.217 265 P C 0.681 177.939 177.300 -0.069 0.000 1.150 265 P CA 1.133 64.209 63.100 -0.040 0.000 0.832 265 P CB 0.211 31.865 31.700 -0.076 0.000 0.787 266 S N -0.087 115.545 115.700 -0.114 0.000 2.462 266 S HA -0.118 4.352 4.470 0.000 0.000 0.243 266 S C 2.190 176.804 174.600 0.024 0.000 1.003 266 S CA 1.092 59.217 58.200 -0.126 0.000 0.970 266 S CB -0.919 62.226 63.200 -0.092 0.000 0.762 266 S HN 0.230 nan 8.310 nan 0.000 0.510 267 S N 1.827 117.548 115.700 0.035 0.000 2.359 267 S HA -0.206 4.264 4.470 0.000 0.000 0.222 267 S C 1.763 176.430 174.600 0.110 0.000 1.038 267 S CA 1.731 59.964 58.200 0.056 0.000 1.051 267 S CB -0.216 63.003 63.200 0.032 0.000 0.944 267 S HN 0.742 nan 8.310 nan 0.000 0.433 268 R N 0.027 120.629 120.500 0.171 0.000 2.346 268 R HA 0.145 4.485 4.340 0.000 0.000 0.208 268 R C 0.293 176.673 176.300 0.134 0.000 1.052 268 R CA 0.913 57.097 56.100 0.139 0.000 1.116 268 R CB -0.716 29.647 30.300 0.105 0.000 1.003 268 R HN 0.301 nan 8.270 nan 0.000 0.482 269 F N 0.132 120.034 119.950 -0.080 0.000 2.688 269 F HA 0.365 4.892 4.527 0.000 0.000 0.310 269 F C 0.067 175.826 175.800 -0.068 0.000 1.098 269 F CA -1.394 56.541 58.000 -0.109 0.000 1.228 269 F CB 0.379 39.313 39.000 -0.110 0.000 1.042 269 F HN 0.043 nan 8.300 nan 0.000 0.557 270 I N -1.569 119.059 120.570 0.097 0.000 3.067 270 I HA 0.747 4.917 4.170 0.000 0.000 0.312 270 I C -0.932 175.195 176.117 0.016 0.000 1.073 270 I CA -1.917 59.416 61.300 0.055 0.000 1.016 270 I CB 1.756 39.789 38.000 0.055 0.000 1.227 270 I HN -0.125 nan 8.210 nan 0.000 0.456 271 I N 2.761 123.339 120.570 0.012 0.000 2.627 271 I HA 0.809 4.979 4.170 0.000 0.000 0.288 271 I C -0.043 176.078 176.117 0.007 0.000 1.202 271 I CA 0.003 61.304 61.300 0.002 0.000 1.050 271 I CB 1.339 39.334 38.000 -0.008 0.000 1.264 271 I HN 1.275 nan 8.210 nan 0.000 0.429 272 A N 0.000 122.824 122.820 0.006 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.041 52.037 0.008 0.000 0.836 272 A CB 0.000 19.005 19.000 0.008 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486