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 1yya_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRVLVAGNW KMHKTPSEAR VWFAELKRLL PPLQSEAAVL PAFPILPVAK DATA SEQUENCE EVLAETQVGY GAQDVSAHKE GAYTGEVSAR MLSDLGCRYA IVGHSERRRY DATA SEQUENCE HGETDALVAE KAKRLLEEGI TPILCVGEPL EVREKGEAVP YTLRQLRGSL DATA SEQUENCE EGVEPPGPEA LVIAYEPVWA IGTGKNATPE DAEAMHQAIR KALSERYGEA DATA SEQUENCE FASRVRILYG GSVNPKNFAD LLSMPNVDGG LVGGASLELE SFLALLRIAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 1.357 121.856 120.500 -0.000 0.000 2.442 2 R HA 0.344 4.684 4.340 -0.000 0.000 0.291 2 R C -0.016 176.286 176.300 0.004 0.000 1.069 2 R CA -0.363 55.737 56.100 0.000 0.000 1.022 2 R CB 0.733 31.039 30.300 0.009 0.000 0.976 2 R HN 0.473 nan 8.270 nan 0.000 0.443 3 R N 2.605 123.108 120.500 0.005 0.000 2.442 3 R HA 0.067 4.407 4.340 -0.000 0.000 0.291 3 R C -0.391 175.923 176.300 0.022 0.000 1.069 3 R CA -0.278 55.828 56.100 0.011 0.000 1.022 3 R CB 0.641 30.948 30.300 0.013 0.000 0.976 3 R HN 0.333 nan 8.270 nan 0.000 0.443 4 V N 5.685 125.611 119.914 0.021 0.000 2.740 4 V HA 0.063 4.183 4.120 -0.000 0.000 0.303 4 V C 0.039 176.164 176.094 0.052 0.000 1.054 4 V CA -0.088 62.233 62.300 0.035 0.000 1.106 4 V CB 1.078 32.912 31.823 0.018 0.000 0.957 4 V HN 0.570 nan 8.190 nan 0.000 0.486 5 L N 5.812 127.075 121.223 0.067 0.000 2.381 5 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 5 L C -0.656 176.262 176.870 0.079 0.000 0.988 5 L CA -0.022 54.844 54.840 0.044 0.000 0.824 5 L CB 1.990 44.038 42.059 -0.018 0.000 1.263 5 L HN 0.384 nan 8.230 nan 0.000 0.410 6 V N 5.175 125.132 119.914 0.071 0.000 2.313 6 V HA 0.792 4.912 4.120 -0.000 0.000 0.278 6 V C 0.205 176.353 176.094 0.089 0.000 1.017 6 V CA -0.297 62.049 62.300 0.077 0.000 0.823 6 V CB 1.039 32.869 31.823 0.011 0.000 1.010 6 V HN 0.938 nan 8.190 nan 0.000 0.443 7 A N 3.735 126.585 122.820 0.051 0.000 2.271 7 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 7 A C 0.479 178.113 177.584 0.084 0.000 1.245 7 A CA -0.231 51.821 52.037 0.024 0.000 0.857 7 A CB 1.025 19.939 19.000 -0.143 0.000 1.175 7 A HN 0.943 nan 8.150 nan 0.000 0.512 8 G N 1.855 110.712 108.800 0.094 0.000 2.356 8 G HA2 0.390 4.350 3.960 -0.000 0.000 0.312 8 G HA3 0.390 4.350 3.960 -0.000 0.000 0.312 8 G C -0.286 174.499 174.900 -0.192 0.000 1.096 8 G CA -0.445 44.635 45.100 -0.034 0.000 0.950 8 G HN 0.650 nan 8.290 nan 0.000 0.428 9 N N 2.648 121.305 118.700 -0.071 0.000 2.521 9 N HA 0.092 4.832 4.740 -0.000 0.000 0.236 9 N C 0.640 176.180 175.510 0.050 0.000 1.067 9 N CA -1.067 51.939 53.050 -0.073 0.000 0.939 9 N CB 0.378 38.835 38.487 -0.050 0.000 1.201 9 N HN 0.507 nan 8.380 nan 0.000 0.511 10 W N 3.618 124.809 121.300 -0.182 0.000 2.699 10 W HA 0.081 4.741 4.660 0.000 0.000 0.249 10 W C 1.075 177.563 176.519 -0.052 0.000 1.280 10 W CA -0.149 57.092 57.345 -0.174 0.000 1.345 10 W CB -0.566 28.737 29.460 -0.262 0.000 1.128 10 W HN 0.542 nan 8.180 nan 0.000 0.642 11 K N -1.464 118.997 120.400 0.102 0.000 1.898 11 K HA -0.335 3.985 4.320 -0.000 0.000 0.256 11 K C 0.335 176.921 176.600 -0.024 0.000 1.652 11 K CA 1.316 57.600 56.287 -0.005 0.000 0.589 11 K CB -1.511 31.001 32.500 0.019 0.000 0.785 11 K HN -0.009 nan 8.250 nan 0.000 0.824 12 M N 2.700 122.210 119.600 -0.149 0.000 3.176 12 M HA 0.097 4.577 4.480 -0.000 0.000 0.284 12 M C -1.045 174.978 176.300 -0.461 0.000 1.392 12 M CA 0.118 55.278 55.300 -0.232 0.000 1.520 12 M CB -0.163 32.308 32.600 -0.214 0.000 1.100 12 M HN 0.315 nan 8.290 nan 0.000 0.555 13 H N 2.813 121.828 119.070 -0.092 0.000 2.961 13 H HA 0.557 5.113 4.556 -0.000 0.000 0.371 13 H C -0.703 174.482 175.328 -0.239 0.000 1.190 13 H CA -0.621 55.320 56.048 -0.179 0.000 1.138 13 H CB 1.718 31.324 29.762 -0.261 0.000 1.816 13 H HN 0.481 nan 8.280 nan 0.000 0.551 14 K N -0.090 120.229 120.400 -0.136 0.000 2.778 14 K HA -0.118 4.202 4.320 -0.000 0.000 0.687 14 K C -0.383 176.147 176.600 -0.116 0.000 2.569 14 K CA 0.829 56.982 56.287 -0.224 0.000 1.843 14 K CB -0.652 31.545 32.500 -0.505 0.000 2.761 14 K HN 0.830 nan 8.250 nan 0.000 0.161 15 T N -2.738 111.755 114.554 -0.102 0.000 2.940 15 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 15 T C -2.304 172.384 174.700 -0.021 0.000 1.045 15 T CA -1.942 60.133 62.100 -0.043 0.000 1.018 15 T CB 2.151 70.998 68.868 -0.035 0.000 1.151 15 T HN 0.198 nan 8.240 nan 0.000 0.529 16 P HA -0.145 nan 4.420 nan 0.000 0.215 16 P C 1.966 179.288 177.300 0.036 0.000 1.153 16 P CA 1.658 64.786 63.100 0.046 0.000 0.853 16 P CB -0.078 31.653 31.700 0.051 0.000 0.788 17 S N -0.451 115.259 115.700 0.017 0.000 2.368 17 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 17 S C 1.879 176.481 174.600 0.002 0.000 1.029 17 S CA 1.189 59.399 58.200 0.016 0.000 0.988 17 S CB -1.212 61.993 63.200 0.009 0.000 0.838 17 S HN 0.221 nan 8.310 nan 0.000 0.462 18 E N 1.706 121.887 120.200 -0.032 0.000 2.150 18 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 18 E C 2.374 178.923 176.600 -0.086 0.000 0.985 18 E CA 0.864 57.227 56.400 -0.062 0.000 0.814 18 E CB -0.372 29.259 29.700 -0.114 0.000 0.752 18 E HN 0.720 nan 8.360 nan 0.000 0.466 19 A N 1.566 124.315 122.820 -0.117 0.000 1.930 19 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 19 A C 2.088 179.598 177.584 -0.122 0.000 1.175 19 A CA 1.276 53.177 52.037 -0.227 0.000 0.627 19 A CB -0.396 18.542 19.000 -0.104 0.000 0.815 19 A HN 0.080 nan 8.150 nan 0.000 0.443 20 R N -0.200 120.344 120.500 0.074 0.000 2.091 20 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 20 R C 1.879 178.280 176.300 0.168 0.000 1.136 20 R CA 1.951 58.160 56.100 0.183 0.000 0.959 20 R CB -0.449 29.928 30.300 0.128 0.000 0.856 20 R HN 0.296 nan 8.270 nan 0.000 0.437 21 V N -0.241 119.736 119.914 0.105 0.000 2.295 21 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 21 V C 1.945 178.125 176.094 0.143 0.000 1.049 21 V CA 2.030 64.389 62.300 0.098 0.000 1.024 21 V CB -0.707 31.150 31.823 0.057 0.000 0.648 21 V HN 0.519 nan 8.190 nan 0.000 0.447 22 W N 0.103 121.349 121.300 -0.090 0.000 2.335 22 W HA -0.224 4.436 4.660 -0.000 0.000 0.311 22 W C 2.254 178.804 176.519 0.051 0.000 1.213 22 W CA 1.829 59.120 57.345 -0.090 0.000 1.274 22 W CB -0.332 28.981 29.460 -0.245 0.000 1.148 22 W HN 0.237 nan 8.180 nan 0.000 0.498 23 F N 0.215 120.489 119.950 0.540 0.000 2.171 23 F HA -0.120 4.407 4.527 0.000 0.000 0.300 23 F C 2.462 178.371 175.800 0.182 0.000 1.090 23 F CA 1.438 59.663 58.000 0.375 0.000 1.293 23 F CB -1.695 37.457 39.000 0.254 0.000 1.013 23 F HN -0.039 nan 8.300 nan 0.000 0.486 24 A N -0.193 122.816 122.820 0.315 0.000 1.930 24 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 24 A C 2.163 179.809 177.584 0.104 0.000 1.175 24 A CA 1.647 53.789 52.037 0.175 0.000 0.627 24 A CB -0.715 18.362 19.000 0.129 0.000 0.815 24 A HN 0.420 nan 8.150 nan 0.000 0.443 25 E N -0.759 119.478 120.200 0.061 0.000 2.072 25 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 25 E C 1.949 178.526 176.600 -0.038 0.000 0.985 25 E CA 1.114 57.499 56.400 -0.025 0.000 0.801 25 E CB -0.245 29.387 29.700 -0.112 0.000 0.750 25 E HN 0.508 nan 8.360 nan 0.000 0.452 26 L N 1.931 123.137 121.223 -0.029 0.000 2.046 26 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 26 L C 2.224 179.142 176.870 0.080 0.000 1.077 26 L CA 1.915 56.761 54.840 0.009 0.000 0.747 26 L CB -0.334 41.809 42.059 0.139 0.000 0.896 26 L HN -0.086 nan 8.230 nan 0.000 0.432 27 K N -0.582 119.888 120.400 0.117 0.000 2.063 27 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 27 K C 2.469 179.105 176.600 0.059 0.000 1.048 27 K CA 1.752 58.097 56.287 0.096 0.000 0.928 27 K CB -0.239 32.322 32.500 0.102 0.000 0.713 27 K HN 0.328 nan 8.250 nan 0.000 0.442 28 R N 0.377 120.904 120.500 0.044 0.000 2.092 28 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 28 R C 2.092 178.401 176.300 0.015 0.000 1.119 28 R CA 1.127 57.243 56.100 0.026 0.000 0.970 28 R CB -0.015 30.296 30.300 0.018 0.000 0.864 28 R HN 0.245 nan 8.270 nan 0.000 0.440 29 L N 0.679 121.906 121.223 0.006 0.000 2.416 29 L HA 0.090 4.430 4.340 -0.000 0.000 0.216 29 L C 0.546 177.421 176.870 0.007 0.000 1.098 29 L CA -0.438 54.400 54.840 -0.003 0.000 0.840 29 L CB -0.025 42.017 42.059 -0.028 0.000 0.981 29 L HN 0.138 nan 8.230 nan 0.000 0.462 30 L N 3.628 124.866 121.223 0.025 0.000 2.660 30 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 30 L C -1.705 175.179 176.870 0.024 0.000 1.194 30 L CA -0.793 54.067 54.840 0.034 0.000 0.945 30 L CB -0.194 41.901 42.059 0.061 0.000 1.212 30 L HN -0.096 nan 8.230 nan 0.000 0.490 31 P HA 0.411 nan 4.420 nan 0.000 0.280 31 P C -2.851 174.457 177.300 0.013 0.000 1.272 31 P CA -1.773 61.333 63.100 0.011 0.000 0.819 31 P CB 0.282 31.985 31.700 0.005 0.000 1.122 32 P HA 0.249 nan 4.420 nan 0.000 0.271 32 P C -0.819 176.486 177.300 0.009 0.000 1.226 32 P CA 0.401 63.508 63.100 0.012 0.000 0.765 32 P CB 0.586 32.291 31.700 0.009 0.000 0.835 33 L N 2.617 123.847 121.223 0.011 0.000 2.388 33 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 33 L C 1.504 178.379 176.870 0.009 0.000 0.998 33 L CA -0.825 54.019 54.840 0.008 0.000 0.817 33 L CB 2.268 44.331 42.059 0.007 0.000 1.338 33 L HN 0.165 nan 8.230 nan 0.000 0.414 34 Q N 0.098 119.901 119.800 0.005 0.000 2.163 34 Q HA 0.109 4.449 4.340 -0.000 0.000 0.198 34 Q C 0.584 176.590 176.000 0.010 0.000 0.954 34 Q CA 0.507 56.313 55.803 0.005 0.000 0.851 34 Q CB 0.175 28.912 28.738 -0.001 0.000 0.928 34 Q HN 0.676 nan 8.270 nan 0.000 0.459 35 S N 1.089 116.795 115.700 0.011 0.000 2.617 35 S HA 0.096 4.566 4.470 -0.000 0.000 0.259 35 S C 0.190 174.809 174.600 0.031 0.000 1.301 35 S CA -0.389 57.823 58.200 0.020 0.000 0.984 35 S CB 0.776 63.989 63.200 0.021 0.000 0.954 35 S HN 0.179 nan 8.310 nan 0.000 0.572 36 E N -0.134 120.092 120.200 0.043 0.000 2.179 36 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 36 E C -1.127 175.512 176.600 0.065 0.000 0.945 36 E CA -0.752 55.684 56.400 0.060 0.000 0.792 36 E CB 1.164 30.911 29.700 0.078 0.000 1.125 36 E HN 0.644 nan 8.360 nan 0.000 0.397 37 A N 2.708 125.581 122.820 0.089 0.000 2.355 37 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 37 A C -1.189 176.509 177.584 0.190 0.000 1.117 37 A CA -0.192 51.925 52.037 0.133 0.000 0.785 37 A CB 1.672 20.755 19.000 0.137 0.000 1.254 37 A HN 0.642 nan 8.150 nan 0.000 0.453 38 A N 1.023 123.986 122.820 0.239 0.000 2.547 38 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 38 A C -1.346 176.311 177.584 0.121 0.000 1.056 38 A CA -0.392 51.743 52.037 0.163 0.000 0.688 38 A CB 1.322 20.354 19.000 0.053 0.000 1.282 38 A HN 1.317 nan 8.150 nan 0.000 0.400 39 V N 2.016 121.921 119.914 -0.015 0.000 2.555 39 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 39 V C -0.561 175.341 176.094 -0.320 0.000 1.038 39 V CA -0.339 61.764 62.300 -0.328 0.000 0.887 39 V CB 1.525 33.072 31.823 -0.459 0.000 0.991 39 V HN 0.704 nan 8.190 nan 0.000 0.434 40 L N 7.231 128.190 121.223 -0.441 0.000 2.387 40 L HA 0.453 4.793 4.340 -0.000 0.000 0.259 40 L C -2.383 174.267 176.870 -0.367 0.000 1.050 40 L CA -1.293 53.374 54.840 -0.289 0.000 0.922 40 L CB 1.456 43.405 42.059 -0.184 0.000 1.280 40 L HN 0.443 nan 8.230 nan 0.000 0.449 41 P HA 0.320 nan 4.420 nan 0.000 0.281 41 P C -0.383 176.850 177.300 -0.112 0.000 1.281 41 P CA -0.486 62.504 63.100 -0.184 0.000 0.811 41 P CB 1.396 33.011 31.700 -0.141 0.000 1.154 42 A N -0.131 122.667 122.820 -0.037 0.000 2.406 42 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 42 A C 1.101 178.651 177.584 -0.057 0.000 1.082 42 A CA -0.145 51.816 52.037 -0.127 0.000 0.786 42 A CB -0.985 17.991 19.000 -0.041 0.000 1.029 42 A HN 0.426 nan 8.150 nan 0.000 0.495 43 F N 1.498 121.458 119.950 0.016 0.000 2.063 43 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 43 F C 0.096 175.908 175.800 0.020 0.000 1.105 43 F CA 2.708 60.717 58.000 0.015 0.000 1.215 43 F CB -1.462 37.543 39.000 0.008 0.000 0.972 43 F HN 0.478 nan 8.300 nan 0.000 0.483 44 P HA -0.076 nan 4.420 nan 0.000 0.234 44 P C 1.419 178.780 177.300 0.103 0.000 1.167 44 P CA 1.418 64.596 63.100 0.129 0.000 0.763 44 P CB -0.227 31.532 31.700 0.099 0.000 0.835 45 I N -1.271 119.366 120.570 0.112 0.000 3.783 45 I HA -0.008 4.162 4.170 -0.000 0.000 0.310 45 I C 2.279 178.454 176.117 0.096 0.000 1.274 45 I CA 0.081 61.458 61.300 0.127 0.000 1.294 45 I CB -0.221 37.882 38.000 0.171 0.000 1.051 45 I HN -0.170 nan 8.210 nan 0.000 0.435 46 L N 1.296 122.556 121.223 0.060 0.000 2.079 46 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 46 L C -0.304 176.503 176.870 -0.105 0.000 1.081 46 L CA 1.697 56.524 54.840 -0.021 0.000 0.752 46 L CB -1.840 40.269 42.059 0.082 0.000 0.896 46 L HN 0.205 nan 8.230 nan 0.000 0.433 47 P HA -0.166 nan 4.420 nan 0.000 0.216 47 P C 1.947 179.201 177.300 -0.077 0.000 1.153 47 P CA 1.136 64.210 63.100 -0.044 0.000 0.848 47 P CB 0.093 31.796 31.700 0.004 0.000 0.787 48 V N -0.515 119.390 119.914 -0.016 0.000 2.667 48 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 48 V C 2.038 178.076 176.094 -0.093 0.000 1.065 48 V CA 1.978 64.294 62.300 0.027 0.000 1.083 48 V CB -1.259 30.657 31.823 0.155 0.000 0.692 48 V HN 0.020 nan 8.190 nan 0.000 0.468 49 A N -0.030 122.609 122.820 -0.302 0.000 1.877 49 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 49 A C 2.318 179.311 177.584 -0.986 0.000 1.186 49 A CA 2.129 53.598 52.037 -0.945 0.000 0.620 49 A CB -0.597 17.775 19.000 -1.046 0.000 0.822 49 A HN 0.597 nan 8.150 nan 0.000 0.443 50 K N -0.174 119.716 120.400 -0.851 0.000 2.026 50 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 50 K C 2.086 178.560 176.600 -0.209 0.000 1.048 50 K CA 1.729 57.713 56.287 -0.506 0.000 0.929 50 K CB -0.222 32.160 32.500 -0.196 0.000 0.713 50 K HN 0.610 nan 8.250 nan 0.000 0.439 51 E N 0.046 120.151 120.200 -0.159 0.000 2.031 51 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 51 E C 1.831 178.403 176.600 -0.047 0.000 0.994 51 E CA 1.670 58.032 56.400 -0.064 0.000 0.800 51 E CB 0.152 29.837 29.700 -0.025 0.000 0.752 51 E HN 0.204 nan 8.360 nan 0.000 0.447 52 V N 0.844 120.717 119.914 -0.068 0.000 2.535 52 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 52 V C 2.171 178.242 176.094 -0.038 0.000 1.045 52 V CA 1.033 63.326 62.300 -0.012 0.000 1.058 52 V CB -0.130 31.748 31.823 0.092 0.000 0.689 52 V HN 0.291 nan 8.190 nan 0.000 0.461 53 L N -0.163 120.975 121.223 -0.142 0.000 2.513 53 L HA 0.240 4.580 4.340 -0.000 0.000 0.222 53 L C 2.615 179.520 176.870 0.058 0.000 1.096 53 L CA 0.708 55.515 54.840 -0.054 0.000 0.857 53 L CB -0.657 41.322 42.059 -0.133 0.000 1.026 53 L HN 0.276 nan 8.230 nan 0.000 0.469 54 A N 1.695 124.556 122.820 0.068 0.000 1.971 54 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 54 A C 2.104 179.728 177.584 0.066 0.000 1.182 54 A CA 2.343 54.450 52.037 0.116 0.000 0.649 54 A CB -0.493 18.556 19.000 0.082 0.000 0.818 54 A HN 0.679 nan 8.150 nan 0.000 0.458 55 E N -0.213 120.014 120.200 0.045 0.000 2.479 55 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 55 E C 0.741 177.364 176.600 0.038 0.000 1.049 55 E CA 0.530 56.951 56.400 0.035 0.000 0.870 55 E CB -0.413 29.305 29.700 0.029 0.000 0.944 55 E HN 0.616 nan 8.360 nan 0.000 0.492 56 T N -2.221 112.362 114.554 0.049 0.000 2.910 56 T HA 0.155 4.505 4.350 -0.000 0.000 0.279 56 T C 0.890 175.623 174.700 0.054 0.000 0.989 56 T CA -0.761 61.371 62.100 0.054 0.000 0.968 56 T CB 1.576 70.486 68.868 0.069 0.000 1.135 56 T HN -0.139 nan 8.240 nan 0.000 0.562 57 Q N -0.197 119.638 119.800 0.057 0.000 2.451 57 Q HA 0.187 4.526 4.340 -0.000 0.000 0.206 57 Q C 0.333 176.377 176.000 0.074 0.000 0.947 57 Q CA 0.147 55.982 55.803 0.053 0.000 0.937 57 Q CB -0.145 28.621 28.738 0.048 0.000 1.025 57 Q HN 0.506 nan 8.270 nan 0.000 0.511 58 V N 1.216 121.189 119.914 0.099 0.000 2.432 58 V HA 0.419 4.539 4.120 -0.000 0.000 0.271 58 V C 0.800 176.968 176.094 0.124 0.000 1.046 58 V CA -0.349 62.033 62.300 0.137 0.000 0.945 58 V CB 0.963 32.898 31.823 0.187 0.000 0.992 58 V HN 0.151 nan 8.190 nan 0.000 0.471 59 G N 3.746 112.610 108.800 0.107 0.000 2.531 59 G HA2 0.703 4.663 3.960 -0.000 0.000 0.313 59 G HA3 0.703 4.663 3.960 -0.000 0.000 0.313 59 G C -1.139 173.799 174.900 0.064 0.000 1.238 59 G CA -0.425 44.677 45.100 0.004 0.000 0.994 59 G HN 0.830 nan 8.290 nan 0.000 0.493 60 Y N -3.167 117.137 120.300 0.007 0.000 2.670 60 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 60 Y C 0.058 175.967 175.900 0.016 0.000 1.185 60 Y CA -1.029 57.040 58.100 -0.051 0.000 1.053 60 Y CB 1.261 39.609 38.460 -0.187 0.000 1.298 60 Y HN 1.084 nan 8.280 nan 0.000 0.459 61 G N -0.326 108.568 108.800 0.155 0.000 2.550 61 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 61 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 61 G C -1.864 173.076 174.900 0.067 0.000 1.402 61 G CA -0.515 44.653 45.100 0.114 0.000 0.784 61 G HN 1.106 nan 8.290 nan 0.000 0.482 62 A N -0.951 121.905 122.820 0.060 0.000 2.252 62 A HA 0.700 5.020 4.320 -0.000 0.000 0.305 62 A C 0.672 178.196 177.584 -0.100 0.000 1.097 62 A CA -0.284 51.741 52.037 -0.020 0.000 0.849 62 A CB 1.024 20.105 19.000 0.134 0.000 1.142 62 A HN 0.601 nan 8.150 nan 0.000 0.499 63 Q N -0.851 118.788 119.800 -0.268 0.000 2.282 63 Q HA 0.191 4.531 4.340 -0.000 0.000 0.206 63 Q C -0.889 175.020 176.000 -0.153 0.000 0.878 63 Q CA 0.335 56.003 55.803 -0.225 0.000 0.944 63 Q CB 0.518 29.072 28.738 -0.307 0.000 1.100 63 Q HN 0.796 nan 8.270 nan 0.000 0.509 64 D N -1.549 118.795 120.400 -0.093 0.000 2.764 64 D HA 0.424 5.064 4.640 -0.000 0.000 0.293 64 D C -1.983 174.478 176.300 0.267 0.000 1.287 64 D CA -0.520 53.527 54.000 0.079 0.000 0.768 64 D CB 1.763 42.609 40.800 0.077 0.000 1.288 64 D HN -0.163 nan 8.370 nan 0.000 0.426 65 V N 0.187 120.221 119.914 0.199 0.000 3.225 65 V HA 0.593 4.713 4.120 -0.000 0.000 0.293 65 V C -0.933 175.189 176.094 0.047 0.000 1.405 65 V CA -0.275 62.112 62.300 0.147 0.000 1.038 65 V CB 1.925 33.805 31.823 0.095 0.000 1.123 65 V HN 0.683 nan 8.190 nan 0.000 0.447 66 S N 2.836 118.532 115.700 -0.006 0.000 2.585 66 S HA 0.577 5.046 4.470 -0.000 0.000 0.273 66 S C 1.192 175.721 174.600 -0.119 0.000 1.339 66 S CA 0.372 58.536 58.200 -0.060 0.000 1.028 66 S CB 1.493 64.657 63.200 -0.059 0.000 0.906 66 S HN 1.681 nan 8.310 nan 0.000 0.528 67 A N 3.585 126.259 122.820 -0.243 0.000 2.208 67 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 67 A C 0.668 177.964 177.584 -0.480 0.000 1.161 67 A CA 0.397 52.224 52.037 -0.349 0.000 0.782 67 A CB -0.322 18.422 19.000 -0.427 0.000 0.816 67 A HN 0.879 nan 8.150 nan 0.000 0.477 68 H N -0.894 118.034 119.070 -0.236 0.000 2.567 68 H HA 0.318 4.874 4.556 -0.000 0.000 0.345 68 H C 0.193 175.452 175.328 -0.115 0.000 1.169 68 H CA -0.440 55.468 56.048 -0.234 0.000 1.227 68 H CB 1.406 30.849 29.762 -0.532 0.000 1.607 68 H HN 0.151 nan 8.280 nan 0.000 0.534 69 K N 0.359 120.808 120.400 0.081 0.000 2.167 69 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 69 K C -0.102 176.541 176.600 0.071 0.000 1.052 69 K CA 1.005 57.324 56.287 0.053 0.000 0.956 69 K CB 0.449 32.977 32.500 0.047 0.000 0.735 69 K HN 0.631 nan 8.250 nan 0.000 0.451 70 E N -2.040 118.234 120.200 0.123 0.000 2.417 70 E HA 0.562 4.912 4.350 -0.000 0.000 0.280 70 E C -0.305 176.428 176.600 0.221 0.000 1.112 70 E CA -0.580 55.899 56.400 0.132 0.000 0.863 70 E CB 0.738 30.481 29.700 0.072 0.000 1.346 70 E HN 0.046 nan 8.360 nan 0.000 0.443 71 G N -0.421 108.480 108.800 0.168 0.000 2.325 71 G HA2 0.507 4.467 3.960 -0.000 0.000 0.285 71 G HA3 0.507 4.467 3.960 -0.000 0.000 0.285 71 G C -1.061 173.737 174.900 -0.170 0.000 1.303 71 G CA -0.113 45.011 45.100 0.041 0.000 0.970 71 G HN 1.365 nan 8.290 nan 0.000 0.490 72 A N 0.084 122.575 122.820 -0.549 0.000 3.037 72 A HA 0.631 4.951 4.320 -0.000 0.000 0.272 72 A C -0.594 176.484 177.584 -0.844 0.000 1.723 72 A CA 0.091 51.801 52.037 -0.544 0.000 1.413 72 A CB -1.095 17.647 19.000 -0.430 0.000 1.112 72 A HN 0.971 nan 8.150 nan 0.000 0.606 73 Y N 0.505 120.763 120.300 -0.070 0.000 2.584 73 Y HA 0.189 4.739 4.550 -0.000 0.000 0.358 73 Y C 0.691 176.572 175.900 -0.033 0.000 1.028 73 Y CA -0.666 57.404 58.100 -0.050 0.000 1.148 73 Y CB 0.552 38.989 38.460 -0.037 0.000 1.126 73 Y HN 0.349 nan 8.280 nan 0.000 0.658 74 T N 1.434 116.007 114.554 0.031 0.000 2.849 74 T HA 0.229 4.579 4.350 -0.000 0.000 0.289 74 T C 1.289 176.011 174.700 0.036 0.000 1.010 74 T CA 1.896 64.006 62.100 0.017 0.000 1.161 74 T CB 0.318 69.184 68.868 -0.004 0.000 0.989 74 T HN 1.062 nan 8.240 nan 0.000 0.523 75 G N 3.139 111.946 108.800 0.012 0.000 2.217 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 75 G C -0.028 174.854 174.900 -0.030 0.000 0.990 75 G CA -0.011 45.089 45.100 -0.000 0.000 0.627 75 G HN 0.696 nan 8.290 nan 0.000 0.522 76 E N -0.162 120.033 120.200 -0.008 0.000 2.319 76 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 76 E C -0.327 176.182 176.600 -0.151 0.000 1.050 76 E CA -0.581 55.789 56.400 -0.049 0.000 0.878 76 E CB 2.267 31.990 29.700 0.039 0.000 1.066 76 E HN 0.119 nan 8.360 nan 0.000 0.406 77 V N 2.233 121.981 119.914 -0.276 0.000 2.459 77 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 77 V C 0.112 176.104 176.094 -0.170 0.000 1.029 77 V CA -0.645 61.435 62.300 -0.367 0.000 0.874 77 V CB 1.521 32.777 31.823 -0.946 0.000 0.985 77 V HN 0.785 nan 8.190 nan 0.000 0.438 78 S N 3.819 119.459 115.700 -0.100 0.000 2.632 78 S HA 0.611 5.081 4.470 -0.000 0.000 0.271 78 S C 1.259 175.848 174.600 -0.019 0.000 1.260 78 S CA 0.063 58.240 58.200 -0.038 0.000 1.010 78 S CB 1.786 64.979 63.200 -0.011 0.000 0.965 78 S HN 1.061 nan 8.310 nan 0.000 0.534 79 A N 1.359 124.177 122.820 -0.004 0.000 1.972 79 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 79 A C 2.256 179.842 177.584 0.004 0.000 1.169 79 A CA 1.427 53.468 52.037 0.007 0.000 0.635 79 A CB -0.761 18.240 19.000 0.001 0.000 0.810 79 A HN 0.929 nan 8.150 nan 0.000 0.446 80 R N -0.984 119.516 120.500 0.001 0.000 2.115 80 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 80 R C 2.080 178.382 176.300 0.002 0.000 1.111 80 R CA 1.599 57.700 56.100 0.001 0.000 0.976 80 R CB -0.273 30.028 30.300 0.002 0.000 0.870 80 R HN 0.581 nan 8.270 nan 0.000 0.445 81 M N 0.071 119.670 119.600 -0.003 0.000 2.132 81 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 81 M C 2.051 178.364 176.300 0.022 0.000 1.065 81 M CA 1.490 56.788 55.300 -0.003 0.000 1.122 81 M CB -0.101 32.479 32.600 -0.034 0.000 1.365 81 M HN 0.178 nan 8.290 nan 0.000 0.411 82 L N -0.370 120.873 121.223 0.033 0.000 2.093 82 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 82 L C 2.746 179.643 176.870 0.046 0.000 1.085 82 L CA 1.443 56.322 54.840 0.066 0.000 0.755 82 L CB -0.917 41.190 42.059 0.080 0.000 0.904 82 L HN 0.403 nan 8.230 nan 0.000 0.435 83 S N -1.078 114.632 115.700 0.018 0.000 2.406 83 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 83 S C 1.572 176.179 174.600 0.012 0.000 1.020 83 S CA 1.218 59.418 58.200 -0.000 0.000 0.965 83 S CB -0.413 62.780 63.200 -0.013 0.000 0.798 83 S HN 0.425 nan 8.310 nan 0.000 0.488 84 D N 1.502 121.913 120.400 0.019 0.000 2.178 84 D HA -0.021 4.618 4.640 -0.000 0.000 0.201 84 D C 1.566 177.891 176.300 0.041 0.000 0.980 84 D CA 0.913 54.926 54.000 0.022 0.000 0.842 84 D CB -0.302 40.508 40.800 0.017 0.000 0.948 84 D HN 0.456 nan 8.370 nan 0.000 0.472 85 L N -1.024 120.239 121.223 0.066 0.000 2.591 85 L HA 0.268 4.607 4.340 -0.000 0.000 0.228 85 L C 1.489 178.477 176.870 0.196 0.000 1.133 85 L CA 0.368 55.276 54.840 0.113 0.000 0.880 85 L CB -0.042 42.093 42.059 0.127 0.000 1.033 85 L HN 0.287 nan 8.230 nan 0.000 0.450 86 G N -0.325 108.535 108.800 0.101 0.000 2.160 86 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 86 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 86 G C 0.255 175.062 174.900 -0.155 0.000 1.022 86 G CA -0.094 45.021 45.100 0.026 0.000 0.741 86 G HN 0.322 nan 8.290 nan 0.000 0.508 87 C N -0.160 119.097 119.300 -0.072 0.000 2.634 87 C HA 0.358 4.818 4.460 -0.000 0.000 0.418 87 C C 2.051 176.862 174.990 -0.298 0.000 1.373 87 C CA 0.466 59.364 59.018 -0.201 0.000 1.756 87 C CB 0.677 28.422 27.740 0.009 0.000 2.589 87 C HN 0.689 nan 8.230 nan 0.000 0.602 88 R N 1.200 121.439 120.500 -0.435 0.000 2.173 88 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 88 R C -0.417 175.456 176.300 -0.712 0.000 1.035 88 R CA 0.944 56.709 56.100 -0.559 0.000 1.004 88 R CB 0.253 30.170 30.300 -0.639 0.000 0.917 88 R HN 0.819 nan 8.270 nan 0.000 0.462 89 Y N -1.484 118.745 120.300 -0.119 0.000 2.669 89 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 89 Y C -0.771 175.105 175.900 -0.039 0.000 1.116 89 Y CA -1.092 56.968 58.100 -0.066 0.000 1.081 89 Y CB 2.252 40.677 38.460 -0.058 0.000 1.297 89 Y HN -0.046 nan 8.280 nan 0.000 0.484 90 A N 1.199 124.123 122.820 0.173 0.000 2.512 90 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 90 A C -1.495 176.136 177.584 0.079 0.000 1.054 90 A CA -0.582 51.513 52.037 0.097 0.000 0.756 90 A CB 0.514 19.564 19.000 0.083 0.000 1.293 90 A HN 0.664 nan 8.150 nan 0.000 0.395 91 I N 2.323 122.918 120.570 0.042 0.000 2.529 91 I HA 0.406 4.576 4.170 -0.000 0.000 0.284 91 I C 0.126 176.272 176.117 0.048 0.000 1.082 91 I CA -0.318 61.005 61.300 0.040 0.000 1.406 91 I CB 1.287 39.304 38.000 0.029 0.000 1.405 91 I HN 0.549 nan 8.210 nan 0.000 0.548 92 V N 1.722 121.667 119.914 0.051 0.000 2.760 92 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 92 V C 0.416 176.537 176.094 0.044 0.000 1.077 92 V CA -0.284 62.044 62.300 0.046 0.000 0.910 92 V CB 1.141 32.985 31.823 0.036 0.000 1.008 92 V HN 1.068 nan 8.190 nan 0.000 0.424 93 G N 1.707 110.536 108.800 0.048 0.000 2.176 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 93 G C 0.314 175.232 174.900 0.031 0.000 1.024 93 G CA 0.635 45.757 45.100 0.036 0.000 0.755 93 G HN 1.621 nan 8.290 nan 0.000 0.507 94 H N 0.661 119.720 119.070 -0.019 0.000 2.948 94 H HA 0.242 4.798 4.556 -0.000 0.000 0.351 94 H C 1.791 177.088 175.328 -0.051 0.000 1.079 94 H CA 1.034 57.058 56.048 -0.041 0.000 1.407 94 H CB 1.045 30.784 29.762 -0.039 0.000 1.373 94 H HN 0.204 nan 8.280 nan 0.000 0.605 95 S N 3.090 118.569 115.700 -0.369 0.000 2.380 95 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 95 S C 1.713 176.262 174.600 -0.086 0.000 1.043 95 S CA 2.002 60.084 58.200 -0.197 0.000 1.038 95 S CB -0.044 62.978 63.200 -0.298 0.000 0.872 95 S HN 0.777 nan 8.310 nan 0.000 0.456 96 E N 0.053 120.340 120.200 0.144 0.000 2.153 96 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 96 E C 2.521 179.091 176.600 -0.049 0.000 0.988 96 E CA 1.002 57.335 56.400 -0.112 0.000 0.811 96 E CB -0.037 29.737 29.700 0.122 0.000 0.746 96 E HN 0.492 nan 8.360 nan 0.000 0.466 97 R N 0.113 120.705 120.500 0.153 0.000 2.127 97 R HA 0.071 4.411 4.340 -0.000 0.000 0.217 97 R C 2.253 178.637 176.300 0.141 0.000 1.074 97 R CA 0.498 56.749 56.100 0.252 0.000 0.991 97 R CB -0.039 30.379 30.300 0.198 0.000 0.895 97 R HN 0.060 nan 8.270 nan 0.000 0.450 98 R N 0.437 120.965 120.500 0.047 0.000 2.092 98 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 98 R C 2.266 178.558 176.300 -0.012 0.000 1.119 98 R CA 1.283 57.397 56.100 0.023 0.000 0.970 98 R CB -0.038 30.264 30.300 0.004 0.000 0.864 98 R HN 0.169 nan 8.270 nan 0.000 0.440 99 R N -0.864 119.567 120.500 -0.116 0.000 2.066 99 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 99 R C 1.696 177.936 176.300 -0.099 0.000 1.122 99 R CA 1.090 57.085 56.100 -0.176 0.000 0.974 99 R CB -0.117 29.954 30.300 -0.381 0.000 0.871 99 R HN 0.211 nan 8.270 nan 0.000 0.435 100 Y N -0.629 119.623 120.300 -0.080 0.000 2.475 100 Y HA 0.058 4.608 4.550 -0.000 0.000 0.289 100 Y C 1.521 177.130 175.900 -0.485 0.000 1.121 100 Y CA 0.469 58.400 58.100 -0.282 0.000 1.257 100 Y CB 0.004 38.231 38.460 -0.388 0.000 1.026 100 Y HN 0.129 nan 8.280 nan 0.000 0.555 101 H N -1.546 117.623 119.070 0.165 0.000 2.674 101 H HA 0.324 4.880 4.556 -0.000 0.000 0.274 101 H C 1.565 176.939 175.328 0.077 0.000 1.121 101 H CA 0.298 56.414 56.048 0.114 0.000 1.132 101 H CB 0.454 30.280 29.762 0.108 0.000 1.606 101 H HN 0.306 nan 8.280 nan 0.000 0.558 102 G N 2.106 110.976 108.800 0.117 0.000 2.296 102 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.282 102 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.282 102 G C 0.002 174.949 174.900 0.080 0.000 1.014 102 G CA 0.284 45.434 45.100 0.083 0.000 0.812 102 G HN 0.488 nan 8.290 nan 0.000 0.508 103 E N 1.063 121.318 120.200 0.091 0.000 2.366 103 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 103 E C 1.166 177.789 176.600 0.037 0.000 1.015 103 E CA 0.655 57.093 56.400 0.064 0.000 0.906 103 E CB 0.504 30.246 29.700 0.070 0.000 0.979 103 E HN 0.506 nan 8.360 nan 0.000 0.443 104 T N -0.236 114.331 114.554 0.022 0.000 2.912 104 T HA 0.124 4.474 4.350 -0.000 0.000 0.280 104 T C 0.710 175.407 174.700 -0.005 0.000 0.989 104 T CA -0.931 61.173 62.100 0.007 0.000 0.995 104 T CB 1.159 70.030 68.868 0.004 0.000 1.077 104 T HN 0.181 nan 8.240 nan 0.000 0.531 105 D N 0.798 121.187 120.400 -0.018 0.000 2.123 105 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 105 D C 2.333 178.620 176.300 -0.022 0.000 0.992 105 D CA 1.737 55.722 54.000 -0.025 0.000 0.833 105 D CB -0.757 40.017 40.800 -0.043 0.000 0.954 105 D HN 0.741 nan 8.370 nan 0.000 0.455 106 A N 0.640 123.447 122.820 -0.022 0.000 1.902 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 106 A C 2.177 179.744 177.584 -0.029 0.000 1.181 106 A CA 1.039 53.062 52.037 -0.024 0.000 0.623 106 A CB -0.675 18.313 19.000 -0.020 0.000 0.818 106 A HN 0.246 nan 8.150 nan 0.000 0.443 107 L N -0.159 121.049 121.223 -0.026 0.000 2.056 107 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 107 L C 2.364 179.212 176.870 -0.037 0.000 1.078 107 L CA 1.750 56.566 54.840 -0.040 0.000 0.749 107 L CB -0.430 41.616 42.059 -0.022 0.000 0.901 107 L HN 0.145 nan 8.230 nan 0.000 0.433 108 V N 0.106 120.009 119.914 -0.017 0.000 2.407 108 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 108 V C 2.791 178.879 176.094 -0.010 0.000 1.055 108 V CA 1.569 63.864 62.300 -0.008 0.000 1.049 108 V CB -1.393 30.431 31.823 0.002 0.000 0.662 108 V HN 0.603 nan 8.190 nan 0.000 0.455 109 A N -0.499 122.312 122.820 -0.014 0.000 1.902 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 109 A C 2.224 179.795 177.584 -0.021 0.000 1.181 109 A CA 1.615 53.646 52.037 -0.010 0.000 0.623 109 A CB -0.401 18.592 19.000 -0.012 0.000 0.818 109 A HN 0.501 nan 8.150 nan 0.000 0.443 110 E N 0.305 120.479 120.200 -0.044 0.000 2.077 110 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 110 E C 1.972 178.530 176.600 -0.070 0.000 0.989 110 E CA 1.314 57.671 56.400 -0.070 0.000 0.800 110 E CB -0.318 29.310 29.700 -0.119 0.000 0.746 110 E HN 0.671 nan 8.360 nan 0.000 0.452 111 K N 0.602 120.966 120.400 -0.061 0.000 2.057 111 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 111 K C 2.185 178.775 176.600 -0.016 0.000 1.049 111 K CA 1.197 57.458 56.287 -0.043 0.000 0.931 111 K CB -0.161 32.326 32.500 -0.022 0.000 0.714 111 K HN 0.042 nan 8.250 nan 0.000 0.440 112 A N 1.991 124.809 122.820 -0.004 0.000 1.902 112 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 112 A C 1.901 179.488 177.584 0.005 0.000 1.181 112 A CA 1.559 53.603 52.037 0.011 0.000 0.623 112 A CB -0.305 18.709 19.000 0.024 0.000 0.818 112 A HN 0.192 nan 8.150 nan 0.000 0.443 113 K N -0.898 119.499 120.400 -0.005 0.000 2.097 113 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 113 K C 2.246 178.839 176.600 -0.013 0.000 1.049 113 K CA 1.097 57.380 56.287 -0.007 0.000 0.933 113 K CB -0.178 32.315 32.500 -0.013 0.000 0.717 113 K HN 0.249 nan 8.250 nan 0.000 0.442 114 R N 1.008 121.495 120.500 -0.023 0.000 2.081 114 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 114 R C 2.350 178.643 176.300 -0.012 0.000 1.131 114 R CA 1.087 57.174 56.100 -0.022 0.000 0.960 114 R CB -0.813 29.466 30.300 -0.035 0.000 0.856 114 R HN 0.257 nan 8.270 nan 0.000 0.436 115 L N 0.450 121.670 121.223 -0.006 0.000 2.027 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 115 L C 2.549 179.411 176.870 -0.014 0.000 1.074 115 L CA 1.064 55.901 54.840 -0.004 0.000 0.745 115 L CB -0.572 41.491 42.059 0.007 0.000 0.898 115 L HN 0.104 nan 8.230 nan 0.000 0.433 116 L N -0.232 120.986 121.223 -0.009 0.000 2.042 116 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 116 L C 2.538 179.398 176.870 -0.016 0.000 1.076 116 L CA 1.495 56.327 54.840 -0.012 0.000 0.749 116 L CB -0.605 41.453 42.059 -0.002 0.000 0.893 116 L HN 0.334 nan 8.230 nan 0.000 0.432 117 E N -0.337 119.857 120.200 -0.011 0.000 2.209 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 117 E C 1.522 178.114 176.600 -0.015 0.000 0.993 117 E CA 0.819 57.213 56.400 -0.010 0.000 0.819 117 E CB 0.040 29.736 29.700 -0.007 0.000 0.745 117 E HN 0.408 nan 8.360 nan 0.000 0.477 118 E N -0.624 119.565 120.200 -0.019 0.000 2.463 118 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 118 E C 0.881 177.458 176.600 -0.038 0.000 1.041 118 E CA 0.391 56.777 56.400 -0.023 0.000 0.879 118 E CB 1.009 30.698 29.700 -0.018 0.000 0.997 118 E HN 0.346 nan 8.360 nan 0.000 0.478 119 G N 1.824 110.598 108.800 -0.044 0.000 2.143 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 119 G C 0.291 175.132 174.900 -0.098 0.000 0.991 119 G CA 0.231 45.292 45.100 -0.066 0.000 0.689 119 G HN 0.268 nan 8.290 nan 0.000 0.522 120 I N 1.119 121.638 120.570 -0.085 0.000 2.392 120 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 120 I C 0.575 176.633 176.117 -0.098 0.000 0.985 120 I CA -0.617 60.615 61.300 -0.114 0.000 1.221 120 I CB 1.683 39.644 38.000 -0.066 0.000 1.366 120 I HN -0.013 nan 8.210 nan 0.000 0.467 121 T N 7.441 121.899 114.554 -0.160 0.000 2.729 121 T HA 0.252 4.602 4.350 -0.000 0.000 0.296 121 T C -2.400 172.353 174.700 0.089 0.000 0.928 121 T CA -1.062 61.005 62.100 -0.056 0.000 1.045 121 T CB 0.635 69.436 68.868 -0.113 0.000 0.902 121 T HN 0.266 nan 8.240 nan 0.000 0.500 122 P HA 0.331 nan 4.420 nan 0.000 0.279 122 P C -0.490 176.879 177.300 0.116 0.000 1.239 122 P CA -0.408 62.746 63.100 0.090 0.000 0.789 122 P CB 0.572 32.306 31.700 0.058 0.000 0.933 123 I N 3.524 124.152 120.570 0.096 0.000 2.412 123 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 123 I C 0.113 176.252 176.117 0.036 0.000 1.063 123 I CA -0.569 60.762 61.300 0.052 0.000 1.193 123 I CB 0.409 38.410 38.000 0.003 0.000 1.370 123 I HN 0.174 nan 8.210 nan 0.000 0.479 124 L N 6.358 127.603 121.223 0.036 0.000 2.278 124 L HA 0.365 4.704 4.340 -0.000 0.000 0.287 124 L C -0.357 176.517 176.870 0.007 0.000 1.072 124 L CA -0.145 54.712 54.840 0.028 0.000 0.819 124 L CB 0.460 42.544 42.059 0.041 0.000 1.176 124 L HN 0.619 nan 8.230 nan 0.000 0.435 125 C N 5.157 124.449 119.300 -0.013 0.000 2.388 125 C HA 0.665 5.125 4.460 -0.000 0.000 0.362 125 C C 0.122 175.092 174.990 -0.034 0.000 1.266 125 C CA -0.781 58.202 59.018 -0.058 0.000 2.028 125 C CB 0.499 28.151 27.740 -0.146 0.000 2.440 125 C HN 0.654 nan 8.230 nan 0.000 0.547 126 V N 0.855 120.768 119.914 -0.002 0.000 3.007 126 V HA 1.094 5.214 4.120 -0.000 0.000 0.311 126 V C -0.301 175.870 176.094 0.130 0.000 1.120 126 V CA -0.139 62.203 62.300 0.069 0.000 0.980 126 V CB 1.467 33.350 31.823 0.100 0.000 1.033 126 V HN 1.407 nan 8.190 nan 0.000 0.429 127 G N 1.787 110.701 108.800 0.189 0.000 2.402 127 G HA2 0.497 4.457 3.960 -0.000 0.000 0.301 127 G HA3 0.497 4.457 3.960 -0.000 0.000 0.301 127 G C -1.402 173.624 174.900 0.211 0.000 1.615 127 G CA -0.188 45.027 45.100 0.191 0.000 0.889 127 G HN 1.285 nan 8.290 nan 0.000 0.647 128 E N 1.878 122.195 120.200 0.196 0.000 2.283 128 E HA 0.638 4.988 4.350 -0.000 0.000 0.271 128 E C -2.565 174.003 176.600 -0.053 0.000 1.031 128 E CA -1.873 54.481 56.400 -0.077 0.000 0.868 128 E CB 2.494 32.152 29.700 -0.070 0.000 1.094 128 E HN 0.298 nan 8.360 nan 0.000 0.401 129 P HA 0.032 nan 4.420 nan 0.000 0.276 129 P C 0.985 178.368 177.300 0.139 0.000 1.252 129 P CA -0.589 62.510 63.100 -0.002 0.000 0.802 129 P CB 1.012 32.661 31.700 -0.086 0.000 1.035 130 L N 1.710 123.064 121.223 0.219 0.000 2.013 130 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 130 L C 2.510 179.353 176.870 -0.045 0.000 1.073 130 L CA 2.334 57.215 54.840 0.069 0.000 0.753 130 L CB -1.523 40.560 42.059 0.040 0.000 0.890 130 L HN 0.475 nan 8.230 nan 0.000 0.432 131 E N -1.009 119.173 120.200 -0.029 0.000 2.097 131 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 131 E C 1.972 178.539 176.600 -0.056 0.000 1.000 131 E CA 2.075 58.449 56.400 -0.043 0.000 0.804 131 E CB -0.353 29.331 29.700 -0.027 0.000 0.740 131 E HN 0.367 nan 8.360 nan 0.000 0.454 132 V N 0.607 120.468 119.914 -0.088 0.000 2.358 132 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 132 V C 2.535 178.603 176.094 -0.044 0.000 1.047 132 V CA 1.962 64.202 62.300 -0.100 0.000 1.035 132 V CB -0.651 30.990 31.823 -0.303 0.000 0.658 132 V HN 0.263 nan 8.190 nan 0.000 0.452 133 R N 1.218 121.702 120.500 -0.027 0.000 2.073 133 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 133 R C 2.036 178.289 176.300 -0.077 0.000 1.134 133 R CA 2.033 58.123 56.100 -0.016 0.000 0.952 133 R CB -0.660 29.600 30.300 -0.068 0.000 0.850 133 R HN 0.610 nan 8.270 nan 0.000 0.433 134 E N 0.120 120.254 120.200 -0.110 0.000 2.204 134 E HA -0.150 4.199 4.350 -0.000 0.000 0.195 134 E C 1.538 178.105 176.600 -0.055 0.000 0.990 134 E CA 1.183 57.523 56.400 -0.099 0.000 0.821 134 E CB 0.004 29.644 29.700 -0.100 0.000 0.750 134 E HN 0.402 nan 8.360 nan 0.000 0.477 135 K N -0.542 119.837 120.400 -0.035 0.000 2.459 135 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 135 K C 1.001 177.599 176.600 -0.003 0.000 1.030 135 K CA 0.494 56.772 56.287 -0.015 0.000 1.026 135 K CB 0.637 33.135 32.500 -0.004 0.000 0.809 135 K HN 0.220 nan 8.250 nan 0.000 0.504 136 G N 1.864 110.662 108.800 -0.003 0.000 2.132 136 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 136 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 136 G C 0.256 175.175 174.900 0.033 0.000 0.989 136 G CA 0.005 45.112 45.100 0.011 0.000 0.676 136 G HN 0.317 nan 8.290 nan 0.000 0.522 137 E N -0.351 119.875 120.200 0.044 0.000 2.465 137 E HA 0.424 4.774 4.350 -0.000 0.000 0.195 137 E C 2.240 178.909 176.600 0.116 0.000 1.028 137 E CA 0.537 56.983 56.400 0.077 0.000 0.899 137 E CB 0.318 30.070 29.700 0.087 0.000 1.032 137 E HN 0.642 nan 8.360 nan 0.000 0.468 138 A N 1.013 123.897 122.820 0.107 0.000 1.892 138 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 138 A C 2.415 180.098 177.584 0.165 0.000 1.188 138 A CA 1.584 53.716 52.037 0.159 0.000 0.631 138 A CB -0.599 18.517 19.000 0.194 0.000 0.822 138 A HN 0.153 nan 8.150 nan 0.000 0.447 139 V N 0.233 120.209 119.914 0.103 0.000 2.270 139 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 139 V C -0.057 176.084 176.094 0.079 0.000 1.043 139 V CA 2.367 64.705 62.300 0.063 0.000 1.014 139 V CB -1.654 30.187 31.823 0.030 0.000 0.645 139 V HN 0.369 nan 8.190 nan 0.000 0.447 140 P HA -0.192 nan 4.420 nan 0.000 0.215 140 P C 1.607 178.967 177.300 0.101 0.000 1.153 140 P CA 1.502 64.647 63.100 0.075 0.000 0.853 140 P CB -0.126 31.616 31.700 0.071 0.000 0.788 141 Y N 0.327 120.647 120.300 0.034 0.000 2.145 141 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 141 Y C 2.151 178.077 175.900 0.043 0.000 1.145 141 Y CA 2.098 60.223 58.100 0.042 0.000 1.148 141 Y CB -1.139 37.359 38.460 0.062 0.000 0.981 141 Y HN -0.114 nan 8.280 nan 0.000 0.507 142 T N 1.254 115.991 114.554 0.304 0.000 2.821 142 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 142 T C 2.000 176.727 174.700 0.045 0.000 1.046 142 T CA 1.675 63.895 62.100 0.201 0.000 1.139 142 T CB -0.442 68.536 68.868 0.184 0.000 0.871 142 T HN 0.306 nan 8.240 nan 0.000 0.454 143 L N 0.321 121.555 121.223 0.019 0.000 2.156 143 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 143 L C 2.807 179.649 176.870 -0.047 0.000 1.095 143 L CA 1.061 55.891 54.840 -0.016 0.000 0.770 143 L CB -0.428 41.623 42.059 -0.013 0.000 0.914 143 L HN 0.136 nan 8.230 nan 0.000 0.439 144 R N 0.098 120.553 120.500 -0.075 0.000 2.092 144 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 144 R C 2.349 178.565 176.300 -0.140 0.000 1.119 144 R CA 1.344 57.376 56.100 -0.113 0.000 0.970 144 R CB -0.061 30.150 30.300 -0.149 0.000 0.864 144 R HN 0.333 nan 8.270 nan 0.000 0.440 145 Q N 0.057 119.751 119.800 -0.177 0.000 2.079 145 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 145 Q C 2.031 177.991 176.000 -0.066 0.000 0.974 145 Q CA 1.345 57.059 55.803 -0.148 0.000 0.840 145 Q CB -0.029 28.622 28.738 -0.144 0.000 0.898 145 Q HN 0.324 nan 8.270 nan 0.000 0.430 146 L N 0.835 122.034 121.223 -0.040 0.000 1.994 146 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 146 L C 2.261 179.114 176.870 -0.029 0.000 1.071 146 L CA 1.800 56.630 54.840 -0.016 0.000 0.745 146 L CB -0.323 41.733 42.059 -0.005 0.000 0.892 146 L HN 0.096 nan 8.230 nan 0.000 0.431 147 R N -0.636 119.834 120.500 -0.050 0.000 2.081 147 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 147 R C 2.197 178.462 176.300 -0.058 0.000 1.131 147 R CA 1.222 57.283 56.100 -0.065 0.000 0.960 147 R CB -1.017 29.239 30.300 -0.073 0.000 0.856 147 R HN 0.600 nan 8.270 nan 0.000 0.436 148 G N 0.037 108.802 108.800 -0.059 0.000 2.408 148 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 148 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 148 G C 1.315 176.193 174.900 -0.037 0.000 1.150 148 G CA 0.615 45.683 45.100 -0.053 0.000 0.776 148 G HN 0.233 nan 8.290 nan 0.000 0.542 149 S N 0.023 115.706 115.700 -0.029 0.000 2.561 149 S HA 0.187 4.657 4.470 -0.000 0.000 0.225 149 S C 1.637 176.241 174.600 0.007 0.000 0.977 149 S CA 0.209 58.402 58.200 -0.010 0.000 0.926 149 S CB 0.038 63.236 63.200 -0.003 0.000 0.769 149 S HN 0.267 nan 8.310 nan 0.000 0.533 150 L N 0.929 122.155 121.223 0.004 0.000 2.808 150 L HA 0.294 4.634 4.340 -0.000 0.000 0.246 150 L C 0.323 177.195 176.870 0.003 0.000 1.153 150 L CA -0.120 54.738 54.840 0.031 0.000 0.956 150 L CB 0.186 42.273 42.059 0.046 0.000 1.270 150 L HN 0.067 nan 8.230 nan 0.000 0.528 151 E N 1.161 121.350 120.200 -0.018 0.000 2.415 151 E HA 0.186 4.536 4.350 -0.000 0.000 0.260 151 E C 1.252 177.845 176.600 -0.012 0.000 1.016 151 E CA 0.941 57.324 56.400 -0.028 0.000 0.924 151 E CB 0.310 29.992 29.700 -0.031 0.000 0.961 151 E HN 0.331 nan 8.360 nan 0.000 0.459 152 G N 3.038 111.831 108.800 -0.012 0.000 2.184 152 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 152 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 152 G C 0.069 174.983 174.900 0.024 0.000 0.975 152 G CA 0.252 45.353 45.100 0.001 0.000 0.642 152 G HN 0.548 nan 8.290 nan 0.000 0.536 153 V N 1.468 121.411 119.914 0.050 0.000 2.368 153 V HA 0.499 4.619 4.120 -0.000 0.000 0.266 153 V C -0.161 176.025 176.094 0.153 0.000 1.045 153 V CA -0.273 62.079 62.300 0.086 0.000 0.899 153 V CB 1.482 33.366 31.823 0.102 0.000 1.006 153 V HN 0.272 nan 8.190 nan 0.000 0.470 154 E N 5.648 125.904 120.200 0.093 0.000 2.593 154 E HA 0.362 4.712 4.350 -0.000 0.000 0.232 154 E C -2.568 174.041 176.600 0.014 0.000 1.026 154 E CA -1.730 54.720 56.400 0.084 0.000 0.772 154 E CB 1.558 31.298 29.700 0.067 0.000 1.310 154 E HN 0.484 nan 8.360 nan 0.000 0.413 155 P HA 0.085 nan 4.420 nan 0.000 0.270 155 P C -1.472 175.869 177.300 0.068 0.000 1.223 155 P CA -0.912 62.199 63.100 0.019 0.000 0.785 155 P CB 0.472 32.206 31.700 0.055 0.000 0.923 156 P HA -0.015 nan 4.420 nan 0.000 0.218 156 P C 0.471 177.816 177.300 0.075 0.000 1.149 156 P CA 1.266 64.392 63.100 0.044 0.000 0.817 156 P CB 0.191 31.894 31.700 0.004 0.000 0.785 157 G N -0.793 108.032 108.800 0.042 0.000 2.608 157 G HA2 0.365 4.325 3.960 -0.000 0.000 0.291 157 G HA3 0.365 4.325 3.960 -0.000 0.000 0.291 157 G C -2.663 171.925 174.900 -0.520 0.000 1.425 157 G CA -0.813 44.225 45.100 -0.104 0.000 0.787 157 G HN -0.307 nan 8.290 nan 0.000 0.484 158 P HA -0.078 nan 4.420 nan 0.000 0.222 158 P C 1.251 178.253 177.300 -0.497 0.000 1.147 158 P CA 1.199 63.539 63.100 -1.267 0.000 0.790 158 P CB 0.283 31.340 31.700 -1.071 0.000 0.780 159 E N 0.775 120.784 120.200 -0.320 0.000 2.347 159 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 159 E C 1.424 177.952 176.600 -0.119 0.000 1.008 159 E CA 0.940 57.240 56.400 -0.167 0.000 0.852 159 E CB -0.914 28.708 29.700 -0.130 0.000 0.783 159 E HN 0.188 nan 8.360 nan 0.000 0.505 160 A N 0.862 123.601 122.820 -0.134 0.000 2.379 160 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 160 A C 0.358 177.926 177.584 -0.028 0.000 1.272 160 A CA -0.285 51.705 52.037 -0.077 0.000 0.886 160 A CB -0.112 18.850 19.000 -0.063 0.000 0.962 160 A HN 0.215 nan 8.150 nan 0.000 0.504 161 L N -0.703 120.508 121.223 -0.021 0.000 2.493 161 L HA 0.634 4.974 4.340 -0.000 0.000 0.265 161 L C -1.557 175.343 176.870 0.050 0.000 0.954 161 L CA -0.436 54.426 54.840 0.036 0.000 0.844 161 L CB 2.250 44.349 42.059 0.068 0.000 1.302 161 L HN -0.106 nan 8.230 nan 0.000 0.405 162 V N 5.629 125.590 119.914 0.078 0.000 2.656 162 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 162 V C -0.520 175.602 176.094 0.046 0.000 1.051 162 V CA -0.569 61.768 62.300 0.061 0.000 0.893 162 V CB 1.986 33.846 31.823 0.061 0.000 0.999 162 V HN 0.530 nan 8.190 nan 0.000 0.426 163 I N 3.408 123.995 120.570 0.028 0.000 2.493 163 I HA 0.751 4.921 4.170 -0.000 0.000 0.298 163 I C 0.289 176.395 176.117 -0.017 0.000 0.998 163 I CA -0.570 60.738 61.300 0.013 0.000 1.137 163 I CB 1.749 39.755 38.000 0.010 0.000 1.310 163 I HN 0.721 nan 8.210 nan 0.000 0.445 164 A N 6.191 129.000 122.820 -0.018 0.000 2.311 164 A HA 0.475 4.795 4.320 -0.000 0.000 0.306 164 A C -1.351 176.225 177.584 -0.014 0.000 1.189 164 A CA -0.497 51.519 52.037 -0.035 0.000 0.791 164 A CB 0.676 19.637 19.000 -0.065 0.000 1.172 164 A HN 0.549 nan 8.150 nan 0.000 0.481 165 Y N 2.208 122.439 120.300 -0.115 0.000 2.425 165 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 165 Y C -0.235 175.580 175.900 -0.142 0.000 0.976 165 Y CA -0.586 57.477 58.100 -0.063 0.000 1.190 165 Y CB 0.740 39.236 38.460 0.060 0.000 1.136 165 Y HN 0.657 nan 8.280 nan 0.000 0.517 166 E N 9.257 129.054 120.200 -0.671 0.000 2.331 166 E HA 0.233 4.583 4.350 -0.000 0.000 0.243 166 E C -2.761 173.339 176.600 -0.834 0.000 0.925 166 E CA -2.251 53.661 56.400 -0.813 0.000 0.760 166 E CB 1.294 30.650 29.700 -0.573 0.000 1.254 166 E HN 0.481 nan 8.360 nan 0.000 0.419 167 P HA -0.036 nan 4.420 nan 0.000 0.267 167 P C 1.160 177.952 177.300 -0.847 0.000 1.205 167 P CA -0.036 62.505 63.100 -0.932 0.000 0.765 167 P CB 1.388 32.317 31.700 -1.285 0.000 0.828 168 V N 3.818 123.433 119.914 -0.499 0.000 2.324 168 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 168 V C 2.221 178.177 176.094 -0.230 0.000 1.060 168 V CA 2.057 64.180 62.300 -0.294 0.000 1.042 168 V CB -1.483 30.270 31.823 -0.118 0.000 0.650 168 V HN 0.721 nan 8.190 nan 0.000 0.450 169 W N 0.469 121.737 121.300 -0.052 0.000 2.721 169 W HA 0.211 4.871 4.660 -0.000 0.000 0.245 169 W C 1.731 178.245 176.519 -0.008 0.000 1.276 169 W CA 0.703 58.033 57.345 -0.024 0.000 1.342 169 W CB -0.712 28.739 29.460 -0.014 0.000 1.135 169 W HN 0.323 nan 8.180 nan 0.000 0.654 170 A N 0.821 123.381 122.820 -0.434 0.000 2.348 170 A HA 0.271 4.591 4.320 -0.000 0.000 0.224 170 A C 0.724 178.209 177.584 -0.164 0.000 1.227 170 A CA -0.251 51.616 52.037 -0.284 0.000 0.885 170 A CB -0.419 18.230 19.000 -0.586 0.000 0.933 170 A HN 0.181 nan 8.150 nan 0.000 0.506 171 I N 0.630 121.100 120.570 -0.165 0.000 2.379 171 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 171 I C 1.493 177.605 176.117 -0.008 0.000 1.063 171 I CA 0.630 61.874 61.300 -0.094 0.000 1.351 171 I CB 0.562 38.504 38.000 -0.097 0.000 1.410 171 I HN 0.388 nan 8.210 nan 0.000 0.505 172 G N 4.202 113.007 108.800 0.009 0.000 2.180 172 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 172 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 172 G C 0.848 175.776 174.900 0.046 0.000 0.989 172 G CA 0.961 46.082 45.100 0.034 0.000 0.692 172 G HN 0.722 nan 8.290 nan 0.000 0.526 173 T N -3.405 111.182 114.554 0.055 0.000 3.044 173 T HA 0.442 4.792 4.350 -0.000 0.000 0.250 173 T C 2.423 177.172 174.700 0.081 0.000 1.081 173 T CA 1.551 63.697 62.100 0.077 0.000 1.040 173 T CB 0.456 69.392 68.868 0.115 0.000 0.962 173 T HN 2.086 nan 8.240 nan 0.000 0.506 174 G N 1.887 110.732 108.800 0.075 0.000 2.205 174 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 174 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 174 G C 0.110 175.074 174.900 0.106 0.000 0.980 174 G CA 0.123 45.269 45.100 0.077 0.000 0.632 174 G HN 0.606 nan 8.290 nan 0.000 0.533 175 K N 2.210 122.697 120.400 0.145 0.000 2.229 175 K HA 0.216 4.536 4.320 -0.000 0.000 0.247 175 K C 0.488 177.256 176.600 0.280 0.000 1.117 175 K CA -0.396 56.020 56.287 0.217 0.000 1.036 175 K CB 0.185 32.849 32.500 0.273 0.000 1.654 175 K HN 0.616 nan 8.250 nan 0.000 0.405 176 N N 0.783 119.612 118.700 0.215 0.000 2.467 176 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 176 N C -0.251 175.420 175.510 0.269 0.000 1.234 176 N CA -0.454 52.730 53.050 0.224 0.000 0.952 176 N CB 0.990 39.594 38.487 0.196 0.000 1.158 176 N HN 0.195 nan 8.380 nan 0.000 0.463 177 A N 0.887 123.837 122.820 0.215 0.000 2.407 177 A HA 0.310 4.630 4.320 -0.000 0.000 0.248 177 A C 0.867 178.464 177.584 0.021 0.000 1.082 177 A CA -0.364 51.832 52.037 0.265 0.000 0.785 177 A CB -0.357 18.779 19.000 0.227 0.000 1.020 177 A HN 0.830 nan 8.150 nan 0.000 0.489 178 T N 0.227 114.823 114.554 0.069 0.000 2.900 178 T HA 0.297 4.647 4.350 -0.000 0.000 0.307 178 T C -1.908 172.738 174.700 -0.090 0.000 1.065 178 T CA -0.927 61.169 62.100 -0.007 0.000 1.105 178 T CB 0.467 69.346 68.868 0.018 0.000 0.979 178 T HN 0.354 nan 8.240 nan 0.000 0.544 179 P HA -0.096 nan 4.420 nan 0.000 0.216 179 P C 1.280 178.515 177.300 -0.109 0.000 1.150 179 P CA 1.058 64.074 63.100 -0.141 0.000 0.843 179 P CB 0.065 31.708 31.700 -0.096 0.000 0.787 180 E N -0.727 119.438 120.200 -0.059 0.000 2.072 180 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 180 E C 1.744 178.334 176.600 -0.018 0.000 0.985 180 E CA 1.184 57.563 56.400 -0.035 0.000 0.801 180 E CB -0.971 28.719 29.700 -0.017 0.000 0.750 180 E HN 0.274 nan 8.360 nan 0.000 0.452 181 D N -0.078 120.328 120.400 0.011 0.000 2.149 181 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 181 D C 1.788 178.135 176.300 0.079 0.000 0.972 181 D CA 1.277 55.319 54.000 0.070 0.000 0.835 181 D CB -0.200 40.689 40.800 0.147 0.000 0.966 181 D HN 0.184 nan 8.370 nan 0.000 0.476 182 A N 1.069 123.892 122.820 0.005 0.000 1.877 182 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 182 A C 2.148 179.640 177.584 -0.152 0.000 1.186 182 A CA 1.924 53.946 52.037 -0.026 0.000 0.620 182 A CB -0.566 18.229 19.000 -0.342 0.000 0.822 182 A HN 0.157 nan 8.150 nan 0.000 0.443 183 E N 0.577 120.673 120.200 -0.172 0.000 2.070 183 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 183 E C 1.953 178.540 176.600 -0.022 0.000 1.004 183 E CA 2.017 58.343 56.400 -0.123 0.000 0.805 183 E CB -0.571 29.080 29.700 -0.083 0.000 0.744 183 E HN 0.463 nan 8.360 nan 0.000 0.451 184 A N 0.067 122.882 122.820 -0.009 0.000 1.902 184 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 184 A C 2.255 179.842 177.584 0.005 0.000 1.181 184 A CA 2.135 54.177 52.037 0.007 0.000 0.623 184 A CB -0.662 18.345 19.000 0.012 0.000 0.818 184 A HN 0.444 nan 8.150 nan 0.000 0.443 185 M N -0.596 118.995 119.600 -0.016 0.000 2.132 185 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 185 M C 1.834 178.124 176.300 -0.018 0.000 1.065 185 M CA 1.749 56.971 55.300 -0.129 0.000 1.122 185 M CB -0.803 31.489 32.600 -0.513 0.000 1.365 185 M HN 0.593 nan 8.290 nan 0.000 0.411 186 H N -0.979 118.039 119.070 -0.087 0.000 2.387 186 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 186 H C 1.995 177.319 175.328 -0.007 0.000 1.090 186 H CA 1.506 57.546 56.048 -0.014 0.000 1.332 186 H CB 0.039 29.832 29.762 0.051 0.000 1.386 186 H HN 0.570 nan 8.280 nan 0.000 0.516 187 Q N 0.416 120.286 119.800 0.117 0.000 2.084 187 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 187 Q C 2.668 178.689 176.000 0.035 0.000 0.978 187 Q CA 1.096 56.937 55.803 0.063 0.000 0.844 187 Q CB -0.045 28.717 28.738 0.040 0.000 0.898 187 Q HN 0.412 nan 8.270 nan 0.000 0.426 188 A N 0.966 123.795 122.820 0.015 0.000 1.877 188 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 188 A C 2.049 179.630 177.584 -0.007 0.000 1.186 188 A CA 1.164 53.199 52.037 -0.003 0.000 0.620 188 A CB -0.663 18.324 19.000 -0.021 0.000 0.822 188 A HN 0.300 nan 8.150 nan 0.000 0.443 189 I N -1.164 119.395 120.570 -0.019 0.000 2.163 189 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 189 I C 2.759 178.886 176.117 0.016 0.000 1.085 189 I CA 1.730 63.018 61.300 -0.020 0.000 1.347 189 I CB -0.311 37.651 38.000 -0.063 0.000 1.044 189 I HN 0.345 nan 8.210 nan 0.000 0.408 190 R N 1.203 121.723 120.500 0.034 0.000 2.096 190 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 190 R C 2.348 178.682 176.300 0.056 0.000 1.127 190 R CA 1.501 57.638 56.100 0.061 0.000 0.968 190 R CB -0.093 30.249 30.300 0.069 0.000 0.861 190 R HN 0.227 nan 8.270 nan 0.000 0.440 191 K N -0.189 120.232 120.400 0.035 0.000 2.097 191 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 191 K C 1.820 178.426 176.600 0.010 0.000 1.050 191 K CA 1.341 57.642 56.287 0.024 0.000 0.938 191 K CB -0.085 32.423 32.500 0.014 0.000 0.718 191 K HN 0.216 nan 8.250 nan 0.000 0.442 192 A N 1.147 123.968 122.820 0.002 0.000 1.930 192 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 192 A C 2.044 179.609 177.584 -0.033 0.000 1.175 192 A CA 1.034 53.057 52.037 -0.023 0.000 0.627 192 A CB -0.446 18.538 19.000 -0.025 0.000 0.815 192 A HN 0.310 nan 8.150 nan 0.000 0.443 193 L N -0.921 120.319 121.223 0.028 0.000 2.141 193 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 193 L C 2.867 179.786 176.870 0.081 0.000 1.094 193 L CA 1.323 56.220 54.840 0.095 0.000 0.763 193 L CB -0.359 41.837 42.059 0.228 0.000 0.908 193 L HN 0.483 nan 8.230 nan 0.000 0.437 194 S N -0.069 115.673 115.700 0.071 0.000 2.368 194 S HA -0.190 4.279 4.470 -0.000 0.000 0.224 194 S C 1.801 176.399 174.600 -0.005 0.000 1.029 194 S CA 1.369 59.608 58.200 0.064 0.000 0.988 194 S CB -0.058 63.176 63.200 0.056 0.000 0.838 194 S HN 0.450 nan 8.310 nan 0.000 0.462 195 E N -0.005 120.169 120.200 -0.044 0.000 2.150 195 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 195 E C 2.255 178.762 176.600 -0.156 0.000 0.985 195 E CA 0.837 57.191 56.400 -0.078 0.000 0.814 195 E CB -0.036 29.621 29.700 -0.072 0.000 0.752 195 E HN 0.277 nan 8.360 nan 0.000 0.466 196 R N -0.299 120.047 120.500 -0.258 0.000 2.100 196 R HA -0.044 4.296 4.340 -0.000 0.000 0.220 196 R C 0.748 176.635 176.300 -0.689 0.000 1.091 196 R CA 1.313 57.092 56.100 -0.536 0.000 0.986 196 R CB 0.138 29.971 30.300 -0.778 0.000 0.888 196 R HN 0.161 nan 8.270 nan 0.000 0.444 197 Y N -1.457 118.703 120.300 -0.233 0.000 2.563 197 Y HA 0.498 5.048 4.550 -0.000 0.000 0.250 197 Y C 0.359 176.153 175.900 -0.176 0.000 1.126 197 Y CA -0.052 57.812 58.100 -0.394 0.000 1.231 197 Y CB 1.162 38.984 38.460 -1.063 0.000 1.288 197 Y HN 0.227 nan 8.280 nan 0.000 0.537 198 G N 0.833 109.664 108.800 0.050 0.000 2.663 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 198 G C 0.147 175.132 174.900 0.141 0.000 1.246 198 G CA -0.143 45.008 45.100 0.085 0.000 0.795 198 G HN 0.090 nan 8.290 nan 0.000 0.627 199 E N 0.535 120.797 120.200 0.103 0.000 2.077 199 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 199 E C 2.826 179.500 176.600 0.122 0.000 0.989 199 E CA 2.875 59.336 56.400 0.102 0.000 0.800 199 E CB -0.470 29.269 29.700 0.064 0.000 0.746 199 E HN 1.380 nan 8.360 nan 0.000 0.452 200 A N -0.049 122.844 122.820 0.121 0.000 1.883 200 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 200 A C 2.237 179.903 177.584 0.137 0.000 1.186 200 A CA 1.594 53.694 52.037 0.105 0.000 0.624 200 A CB -1.037 18.018 19.000 0.092 0.000 0.822 200 A HN 0.447 nan 8.150 nan 0.000 0.444 201 F N 0.766 120.738 119.950 0.037 0.000 2.051 201 F HA -0.029 4.498 4.527 -0.000 0.000 0.296 201 F C 2.620 178.443 175.800 0.038 0.000 1.122 201 F CA 1.315 59.332 58.000 0.027 0.000 1.201 201 F CB -0.638 38.394 39.000 0.053 0.000 0.978 201 F HN 0.242 nan 8.300 nan 0.000 0.472 202 A N -0.204 122.881 122.820 0.441 0.000 1.940 202 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 202 A C 2.279 179.949 177.584 0.143 0.000 1.176 202 A CA 2.205 54.424 52.037 0.302 0.000 0.631 202 A CB -1.481 17.656 19.000 0.228 0.000 0.814 202 A HN 0.535 nan 8.150 nan 0.000 0.446 203 S N -0.898 114.862 115.700 0.100 0.000 2.507 203 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 203 S C 1.581 176.190 174.600 0.016 0.000 0.988 203 S CA 1.005 59.236 58.200 0.053 0.000 0.944 203 S CB -0.231 62.995 63.200 0.044 0.000 0.762 203 S HN 0.645 nan 8.310 nan 0.000 0.526 204 R N 0.125 120.611 120.500 -0.023 0.000 2.404 204 R HA 0.341 4.681 4.340 -0.000 0.000 0.237 204 R C -0.524 175.713 176.300 -0.105 0.000 0.907 204 R CA -0.086 55.967 56.100 -0.079 0.000 1.063 204 R CB 0.603 30.820 30.300 -0.138 0.000 1.134 204 R HN 0.248 nan 8.270 nan 0.000 0.529 205 V N 2.648 122.515 119.914 -0.078 0.000 2.555 205 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 205 V C 0.552 176.647 176.094 0.002 0.000 1.044 205 V CA -0.029 62.239 62.300 -0.053 0.000 1.026 205 V CB 0.866 32.717 31.823 0.047 0.000 0.981 205 V HN 0.183 nan 8.190 nan 0.000 0.480 206 R N 5.194 125.697 120.500 0.004 0.000 2.298 206 R HA 0.490 4.830 4.340 -0.000 0.000 0.310 206 R C -0.639 175.681 176.300 0.034 0.000 1.068 206 R CA -0.054 56.064 56.100 0.030 0.000 0.957 206 R CB 0.536 30.855 30.300 0.032 0.000 1.003 206 R HN 0.602 nan 8.270 nan 0.000 0.454 207 I N 5.583 126.182 120.570 0.048 0.000 2.382 207 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 207 I C -0.249 175.916 176.117 0.080 0.000 1.007 207 I CA -0.522 60.767 61.300 -0.019 0.000 1.142 207 I CB 0.988 38.907 38.000 -0.134 0.000 1.289 207 I HN 0.340 nan 8.210 nan 0.000 0.453 208 L N 5.738 127.007 121.223 0.078 0.000 2.379 208 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 208 L C -0.614 176.443 176.870 0.311 0.000 1.084 208 L CA -0.862 54.099 54.840 0.202 0.000 0.802 208 L CB 0.862 42.974 42.059 0.088 0.000 1.175 208 L HN 0.442 nan 8.230 nan 0.000 0.448 209 Y N 0.517 121.014 120.300 0.329 0.000 2.361 209 Y HA 0.717 5.266 4.550 -0.000 0.000 0.332 209 Y C 0.025 175.985 175.900 0.100 0.000 1.101 209 Y CA -0.647 57.627 58.100 0.291 0.000 1.137 209 Y CB 1.872 40.476 38.460 0.241 0.000 1.207 209 Y HN 0.537 nan 8.280 nan 0.000 0.463 210 G N 1.343 109.407 108.800 -1.227 0.000 2.659 210 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 210 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 210 G C -0.751 173.461 174.900 -1.147 0.000 1.369 210 G CA -0.698 43.867 45.100 -0.890 0.000 0.937 210 G HN 1.458 nan 8.290 nan 0.000 0.485 211 G N -0.360 108.096 108.800 -0.573 0.000 2.673 211 G HA2 0.390 4.350 3.960 -0.000 0.000 0.566 211 G HA3 0.390 4.350 3.960 -0.000 0.000 0.566 211 G C 0.333 175.193 174.900 -0.067 0.000 1.170 211 G CA 0.222 45.109 45.100 -0.354 0.000 1.242 211 G HN 1.880 nan 8.290 nan 0.000 0.568 212 S N -1.965 113.718 115.700 -0.028 0.000 3.698 212 S HA -0.209 4.261 4.470 -0.000 0.000 0.338 212 S C 0.883 175.539 174.600 0.094 0.000 1.089 212 S CA 0.719 58.947 58.200 0.046 0.000 0.991 212 S CB -1.303 61.943 63.200 0.075 0.000 0.909 212 S HN 1.748 nan 8.310 nan 0.000 0.485 213 V N 2.584 122.540 119.914 0.069 0.000 2.555 213 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 213 V C 0.453 176.554 176.094 0.013 0.000 1.044 213 V CA 0.180 62.529 62.300 0.082 0.000 1.026 213 V CB 1.145 32.963 31.823 -0.007 0.000 0.981 213 V HN 0.801 nan 8.190 nan 0.000 0.480 214 N N 3.981 122.707 118.700 0.043 0.000 2.934 214 N HA 0.504 5.244 4.740 -0.000 0.000 0.253 214 N C -2.664 172.891 175.510 0.074 0.000 1.466 214 N CA -1.764 51.307 53.050 0.035 0.000 0.858 214 N CB 1.303 39.821 38.487 0.051 0.000 1.459 214 N HN 0.056 nan 8.380 nan 0.000 0.532 215 P HA -0.120 nan 4.420 nan 0.000 0.218 215 P C 0.405 177.770 177.300 0.109 0.000 1.146 215 P CA 1.540 64.700 63.100 0.101 0.000 0.813 215 P CB 0.190 31.933 31.700 0.070 0.000 0.778 216 K N -1.025 119.429 120.400 0.089 0.000 2.305 216 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 216 K C 1.139 177.790 176.600 0.086 0.000 1.047 216 K CA 1.213 57.546 56.287 0.076 0.000 0.976 216 K CB -0.193 32.342 32.500 0.058 0.000 0.765 216 K HN 0.271 nan 8.250 nan 0.000 0.474 217 N N -0.929 117.843 118.700 0.119 0.000 2.181 217 N HA -0.035 4.705 4.740 -0.000 0.000 0.207 217 N C 1.105 176.729 175.510 0.189 0.000 1.182 217 N CA -0.260 52.862 53.050 0.120 0.000 0.893 217 N CB -0.529 38.021 38.487 0.104 0.000 1.032 217 N HN 0.041 nan 8.380 nan 0.000 0.513 218 F N 1.395 121.365 119.950 0.033 0.000 2.134 218 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 218 F C 2.320 178.129 175.800 0.015 0.000 1.097 218 F CA 1.191 59.213 58.000 0.036 0.000 1.264 218 F CB 0.058 39.081 39.000 0.039 0.000 1.001 218 F HN 0.177 nan 8.300 nan 0.000 0.479 219 A N 0.214 123.032 122.820 -0.004 0.000 1.892 219 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 219 A C 1.848 179.357 177.584 -0.125 0.000 1.188 219 A CA 2.218 54.176 52.037 -0.131 0.000 0.631 219 A CB -1.024 17.947 19.000 -0.048 0.000 0.822 219 A HN 0.431 nan 8.150 nan 0.000 0.447 220 D N -0.207 120.160 120.400 -0.055 0.000 2.144 220 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 220 D C 1.964 178.215 176.300 -0.081 0.000 0.978 220 D CA 0.935 54.901 54.000 -0.056 0.000 0.833 220 D CB -0.304 40.480 40.800 -0.028 0.000 0.961 220 D HN 0.460 nan 8.370 nan 0.000 0.470 221 L N 0.096 121.278 121.223 -0.068 0.000 2.056 221 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 221 L C 2.323 179.121 176.870 -0.121 0.000 1.078 221 L CA 0.458 55.247 54.840 -0.085 0.000 0.749 221 L CB -0.229 41.846 42.059 0.027 0.000 0.901 221 L HN 0.053 nan 8.230 nan 0.000 0.433 222 L N -0.294 120.794 121.223 -0.226 0.000 2.275 222 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 222 L C 2.687 179.452 176.870 -0.174 0.000 1.119 222 L CA 1.733 56.404 54.840 -0.281 0.000 0.790 222 L CB -0.479 41.222 42.059 -0.597 0.000 0.919 222 L HN 0.343 nan 8.230 nan 0.000 0.443 223 S N -1.664 113.948 115.700 -0.146 0.000 2.474 223 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 223 S C 1.040 175.594 174.600 -0.076 0.000 0.997 223 S CA 0.088 58.228 58.200 -0.099 0.000 0.949 223 S CB -0.533 62.617 63.200 -0.082 0.000 0.766 223 S HN 0.241 nan 8.310 nan 0.000 0.517 224 M N 2.307 121.857 119.600 -0.084 0.000 2.238 224 M HA 0.227 4.707 4.480 -0.000 0.000 0.350 224 M C -1.745 174.527 176.300 -0.046 0.000 1.321 224 M CA -2.211 53.045 55.300 -0.072 0.000 1.097 224 M CB -0.098 32.437 32.600 -0.109 0.000 1.713 224 M HN -0.027 nan 8.290 nan 0.000 0.455 225 P HA -0.156 nan 4.420 nan 0.000 0.217 225 P C 0.690 178.003 177.300 0.022 0.000 1.151 225 P CA 1.455 64.552 63.100 -0.005 0.000 0.849 225 P CB 0.231 31.930 31.700 -0.001 0.000 0.787 226 N N -1.399 117.322 118.700 0.036 0.000 2.230 226 N HA 0.067 4.807 4.740 -0.000 0.000 0.202 226 N C -0.432 175.209 175.510 0.217 0.000 1.119 226 N CA 0.188 53.303 53.050 0.108 0.000 0.851 226 N CB 0.732 39.295 38.487 0.128 0.000 0.990 226 N HN 0.027 nan 8.380 nan 0.000 0.497 227 V N 2.043 122.018 119.914 0.102 0.000 2.364 227 V HA 0.155 4.275 4.120 -0.000 0.000 0.272 227 V C 0.344 176.522 176.094 0.141 0.000 1.036 227 V CA -0.362 62.029 62.300 0.152 0.000 0.880 227 V CB 1.590 33.377 31.823 -0.060 0.000 0.991 227 V HN 0.032 nan 8.190 nan 0.000 0.460 228 D N 4.039 124.558 120.400 0.198 0.000 2.368 228 D HA 0.404 5.044 4.640 -0.000 0.000 0.218 228 D C 0.818 177.192 176.300 0.124 0.000 1.112 228 D CA 0.801 54.872 54.000 0.117 0.000 0.834 228 D CB 1.398 42.257 40.800 0.097 0.000 0.953 228 D HN 0.776 nan 8.370 nan 0.000 0.505 229 G N -0.644 108.270 108.800 0.190 0.000 2.339 229 G HA2 0.380 4.340 3.960 -0.000 0.000 0.275 229 G HA3 0.380 4.340 3.960 -0.000 0.000 0.275 229 G C -1.033 174.113 174.900 0.409 0.000 1.323 229 G CA -0.369 44.900 45.100 0.281 0.000 0.927 229 G HN 0.275 nan 8.290 nan 0.000 0.486 230 G N -1.401 107.617 108.800 0.363 0.000 2.659 230 G HA2 0.694 4.654 3.960 -0.000 0.000 0.296 230 G HA3 0.694 4.654 3.960 -0.000 0.000 0.296 230 G C -1.770 173.146 174.900 0.026 0.000 1.369 230 G CA -0.568 44.654 45.100 0.204 0.000 0.937 230 G HN 1.354 nan 8.290 nan 0.000 0.485 231 L N 2.283 123.484 121.223 -0.037 0.000 2.283 231 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 231 L C -0.420 176.403 176.870 -0.078 0.000 1.033 231 L CA -0.733 54.069 54.840 -0.063 0.000 0.848 231 L CB 1.174 43.181 42.059 -0.087 0.000 1.226 231 L HN 0.232 nan 8.230 nan 0.000 0.429 232 V N 5.846 125.736 119.914 -0.040 0.000 2.407 232 V HA 0.634 4.754 4.120 -0.000 0.000 0.278 232 V C 0.897 177.003 176.094 0.019 0.000 1.037 232 V CA 0.136 62.421 62.300 -0.026 0.000 0.900 232 V CB 0.622 32.447 31.823 0.002 0.000 0.983 232 V HN 0.853 nan 8.190 nan 0.000 0.459 233 G N 3.328 112.134 108.800 0.010 0.000 2.756 233 G HA2 0.281 4.241 3.960 -0.000 0.000 0.203 233 G HA3 0.281 4.241 3.960 -0.000 0.000 0.203 233 G C 1.416 176.336 174.900 0.034 0.000 2.015 233 G CA 0.522 45.640 45.100 0.030 0.000 0.835 233 G HN 0.871 nan 8.290 nan 0.000 0.648 234 G N 0.906 109.713 108.800 0.011 0.000 2.503 234 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.221 234 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.221 234 G C 1.816 176.714 174.900 -0.004 0.000 1.131 234 G CA 1.738 46.825 45.100 -0.023 0.000 0.756 234 G HN 0.879 nan 8.290 nan 0.000 0.572 235 A N 0.595 123.435 122.820 0.033 0.000 2.239 235 A HA 0.278 4.598 4.320 -0.000 0.000 0.209 235 A C 2.356 180.040 177.584 0.167 0.000 1.171 235 A CA 1.727 53.806 52.037 0.070 0.000 0.768 235 A CB -0.286 18.741 19.000 0.045 0.000 0.790 235 A HN 0.699 nan 8.150 nan 0.000 0.478 236 S N -1.282 114.526 115.700 0.179 0.000 2.524 236 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 236 S C 1.482 176.232 174.600 0.250 0.000 0.986 236 S CA 0.082 58.463 58.200 0.302 0.000 0.911 236 S CB -0.404 62.923 63.200 0.212 0.000 0.805 236 S HN 0.412 nan 8.310 nan 0.000 0.501 237 L N 0.720 121.960 121.223 0.028 0.000 2.109 237 L HA 0.158 4.497 4.340 -0.000 0.000 0.207 237 L C 0.692 177.575 176.870 0.022 0.000 1.086 237 L CA 0.826 55.503 54.840 -0.272 0.000 0.760 237 L CB -0.267 41.557 42.059 -0.392 0.000 0.910 237 L HN 0.268 nan 8.230 nan 0.000 0.437 238 E N 0.924 121.219 120.200 0.159 0.000 2.200 238 E HA 0.042 4.392 4.350 -0.000 0.000 0.283 238 E C 0.706 177.495 176.600 0.316 0.000 1.015 238 E CA -0.241 56.285 56.400 0.210 0.000 0.819 238 E CB 2.053 31.805 29.700 0.086 0.000 1.081 238 E HN -0.052 nan 8.360 nan 0.000 0.397 239 L N 3.726 125.040 121.223 0.151 0.000 2.042 239 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 239 L C 1.976 178.830 176.870 -0.027 0.000 1.076 239 L CA 2.019 56.722 54.840 -0.228 0.000 0.749 239 L CB -0.301 41.275 42.059 -0.805 0.000 0.893 239 L HN 0.485 nan 8.230 nan 0.000 0.432 240 E N -0.942 119.249 120.200 -0.015 0.000 2.110 240 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 240 E C 2.366 179.004 176.600 0.063 0.000 0.988 240 E CA 1.500 57.905 56.400 0.008 0.000 0.804 240 E CB -0.445 29.254 29.700 -0.001 0.000 0.745 240 E HN 0.543 nan 8.360 nan 0.000 0.458 241 S N -1.265 114.502 115.700 0.111 0.000 2.368 241 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 241 S C 1.801 176.514 174.600 0.189 0.000 1.029 241 S CA 0.977 59.255 58.200 0.130 0.000 0.988 241 S CB -0.599 62.681 63.200 0.133 0.000 0.838 241 S HN 0.408 nan 8.310 nan 0.000 0.462 242 F N 2.078 122.100 119.950 0.120 0.000 2.134 242 F HA 0.059 4.586 4.527 -0.000 0.000 0.299 242 F C 1.876 177.733 175.800 0.094 0.000 1.097 242 F CA 1.320 59.413 58.000 0.156 0.000 1.264 242 F CB -0.492 38.720 39.000 0.354 0.000 1.001 242 F HN 0.194 nan 8.300 nan 0.000 0.479 243 L N -0.463 120.813 121.223 0.088 0.000 2.083 243 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 243 L C 2.727 179.573 176.870 -0.041 0.000 1.083 243 L CA 1.149 55.973 54.840 -0.028 0.000 0.752 243 L CB -1.063 40.994 42.059 -0.004 0.000 0.899 243 L HN 0.216 nan 8.230 nan 0.000 0.433 244 A N -0.008 122.813 122.820 0.002 0.000 1.933 244 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 244 A C 2.226 179.827 177.584 0.029 0.000 1.175 244 A CA 1.390 53.438 52.037 0.019 0.000 0.628 244 A CB -0.620 18.404 19.000 0.039 0.000 0.814 244 A HN 0.371 nan 8.150 nan 0.000 0.444 245 L N -0.669 120.550 121.223 -0.006 0.000 2.093 245 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 245 L C 2.484 179.385 176.870 0.051 0.000 1.085 245 L CA 0.852 55.709 54.840 0.028 0.000 0.755 245 L CB -0.479 41.464 42.059 -0.193 0.000 0.904 245 L HN 0.372 nan 8.230 nan 0.000 0.435 246 L N -0.710 120.430 121.223 -0.139 0.000 2.093 246 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 246 L C 2.800 179.658 176.870 -0.021 0.000 1.085 246 L CA 1.126 55.894 54.840 -0.119 0.000 0.755 246 L CB -0.517 41.407 42.059 -0.224 0.000 0.904 246 L HN 0.240 nan 8.230 nan 0.000 0.435 247 R N 0.105 120.599 120.500 -0.011 0.000 2.092 247 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 247 R C 2.254 178.564 176.300 0.017 0.000 1.119 247 R CA 1.133 57.235 56.100 0.003 0.000 0.970 247 R CB -0.299 30.003 30.300 0.004 0.000 0.864 247 R HN 0.354 nan 8.270 nan 0.000 0.440 248 I N 0.694 121.295 120.570 0.052 0.000 2.226 248 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 248 I C 2.573 178.676 176.117 -0.024 0.000 1.100 248 I CA 1.201 62.525 61.300 0.039 0.000 1.374 248 I CB -0.351 37.728 38.000 0.132 0.000 1.057 248 I HN 0.165 nan 8.210 nan 0.000 0.413 249 A N 0.405 123.238 122.820 0.021 0.000 1.930 249 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 249 A C 1.476 179.043 177.584 -0.028 0.000 1.175 249 A CA 1.230 53.251 52.037 -0.028 0.000 0.627 249 A CB -0.910 18.135 19.000 0.075 0.000 0.815 249 A HN 0.559 nan 8.150 nan 0.000 0.443 250 G N 0.000 108.794 108.800 -0.010 0.000 5.446 250 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 250 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 250 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925