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 3h1h_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 E N 0.051 120.254 120.200 0.005 0.000 2.419 2 E HA 0.392 4.742 4.350 -0.000 0.000 0.190 2 E C 0.263 176.858 176.600 -0.008 0.000 1.040 2 E CA 0.172 56.570 56.400 -0.002 0.000 0.900 2 E CB 0.596 30.297 29.700 0.002 0.000 1.054 2 E HN 0.435 nan 8.360 nan 0.000 0.462 3 L N 0.819 122.034 121.223 -0.013 0.000 2.354 3 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 3 L C -0.409 176.426 176.870 -0.058 0.000 1.008 3 L CA -0.809 54.015 54.840 -0.027 0.000 0.819 3 L CB 1.855 43.906 42.059 -0.014 0.000 1.339 3 L HN -0.040 nan 8.230 nan 0.000 0.420 4 E N 1.485 121.621 120.200 -0.106 0.000 2.356 4 E HA 0.662 5.012 4.350 -0.000 0.000 0.275 4 E C -1.641 174.774 176.600 -0.308 0.000 0.904 4 E CA -1.014 55.276 56.400 -0.183 0.000 0.757 4 E CB 2.643 32.226 29.700 -0.194 0.000 1.232 4 E HN 0.298 nan 8.360 nan 0.000 0.442 5 L N 1.972 123.051 121.223 -0.241 0.000 2.296 5 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 5 L C -1.410 175.411 176.870 -0.081 0.000 1.023 5 L CA -0.317 54.419 54.840 -0.174 0.000 0.812 5 L CB 0.932 42.918 42.059 -0.121 0.000 1.223 5 L HN 0.634 nan 8.230 nan 0.000 0.421 6 H N 5.303 124.506 119.070 0.222 0.000 2.517 6 H HA 0.428 4.984 4.556 -0.000 0.000 0.317 6 H C -1.993 173.514 175.328 0.298 0.000 1.080 6 H CA -1.558 54.630 56.048 0.233 0.000 1.301 6 H CB 0.499 30.337 29.762 0.127 0.000 1.425 6 H HN 0.559 nan 8.280 nan 0.000 0.471 7 P HA 0.000 nan 4.420 nan 0.000 0.270 7 P C -2.427 174.995 177.300 0.203 0.000 1.227 7 P CA -0.948 62.255 63.100 0.172 0.000 0.788 7 P CB 0.599 32.340 31.700 0.070 0.000 0.926 8 P HA 0.308 nan 4.420 nan 0.000 0.297 8 P C -1.142 176.136 177.300 -0.037 0.000 1.307 8 P CA -0.623 62.459 63.100 -0.030 0.000 0.773 8 P CB 0.702 32.256 31.700 -0.243 0.000 1.265 9 A N 0.450 123.183 122.820 -0.145 0.000 2.322 9 A HA 0.537 4.857 4.320 -0.000 0.000 0.327 9 A C -0.521 176.944 177.584 -0.198 0.000 1.394 9 A CA -0.549 51.469 52.037 -0.031 0.000 0.921 9 A CB -0.941 18.066 19.000 0.012 0.000 1.153 9 A HN 0.289 nan 8.150 nan 0.000 0.523 10 F N 3.361 123.231 119.950 -0.134 0.000 2.399 10 F HA 0.373 4.900 4.527 -0.000 0.000 0.342 10 F C -1.416 174.099 175.800 -0.475 0.000 1.106 10 F CA -1.930 55.797 58.000 -0.455 0.000 1.196 10 F CB 0.871 39.296 39.000 -0.958 0.000 1.163 10 F HN 0.404 nan 8.300 nan 0.000 0.547 11 P HA 0.011 nan 4.420 nan 0.000 0.244 11 P C -1.111 176.067 177.300 -0.204 0.000 1.769 11 P CA -0.282 62.727 63.100 -0.151 0.000 1.102 11 P CB -0.435 31.197 31.700 -0.113 0.000 1.937 12 W N 1.472 122.679 121.300 -0.155 0.000 2.170 12 W HA 0.016 4.676 4.660 -0.000 0.000 0.342 12 W C 1.956 178.283 176.519 -0.321 0.000 1.294 12 W CA 0.117 57.257 57.345 -0.342 0.000 1.246 12 W CB -0.160 28.890 29.460 -0.684 0.000 1.156 12 W HN 0.295 nan 8.180 nan 0.000 0.572 13 S N 0.334 116.029 115.700 -0.010 0.000 2.500 13 S HA -0.237 4.233 4.470 -0.000 0.000 0.239 13 S C 0.978 175.638 174.600 0.101 0.000 0.989 13 S CA 1.473 59.704 58.200 0.051 0.000 0.951 13 S CB -0.759 62.509 63.200 0.114 0.000 0.759 13 S HN 0.702 nan 8.310 nan 0.000 0.523 14 H N -1.616 117.572 119.070 0.198 0.000 2.512 14 H HA 0.492 5.048 4.556 -0.000 0.000 0.276 14 H C 1.297 176.761 175.328 0.227 0.000 1.126 14 H CA 0.084 56.245 56.048 0.189 0.000 1.060 14 H CB -0.312 29.484 29.762 0.057 0.000 1.646 14 H HN 0.390 nan 8.280 nan 0.000 0.571 15 G N 0.915 109.773 108.800 0.097 0.000 2.494 15 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 15 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 15 G C 1.020 175.996 174.900 0.126 0.000 1.140 15 G CA 0.259 45.441 45.100 0.136 0.000 0.801 15 G HN 0.478 nan 8.290 nan 0.000 0.536 16 G N 1.356 110.223 108.800 0.110 0.000 2.340 16 G HA2 0.359 4.319 3.960 -0.000 0.000 0.245 16 G HA3 0.359 4.319 3.960 -0.000 0.000 0.245 16 G C -0.502 174.445 174.900 0.079 0.000 1.294 16 G CA -0.430 44.718 45.100 0.081 0.000 0.896 16 G HN 0.060 nan 8.290 nan 0.000 0.522 17 P HA -0.135 nan 4.420 nan 0.000 0.218 17 P C 1.246 178.555 177.300 0.015 0.000 1.146 17 P CA 1.040 64.152 63.100 0.021 0.000 0.813 17 P CB 0.307 32.013 31.700 0.010 0.000 0.778 18 L N -0.636 120.605 121.223 0.031 0.000 2.728 18 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 18 L C 0.852 177.758 176.870 0.059 0.000 1.143 18 L CA -0.017 54.842 54.840 0.031 0.000 0.937 18 L CB -0.032 42.041 42.059 0.023 0.000 1.225 18 L HN -0.014 nan 8.230 nan 0.000 0.507 19 S N -0.041 115.716 115.700 0.095 0.000 2.429 19 S HA 0.702 5.172 4.470 -0.000 0.000 0.302 19 S C 0.180 174.927 174.600 0.246 0.000 1.115 19 S CA -0.710 57.574 58.200 0.139 0.000 1.095 19 S CB 2.179 65.458 63.200 0.132 0.000 0.987 19 S HN 0.142 nan 8.310 nan 0.000 0.474 20 A N 4.114 127.070 122.820 0.226 0.000 2.251 20 A HA 0.642 4.962 4.320 -0.000 0.000 0.278 20 A C 0.310 178.067 177.584 0.288 0.000 1.206 20 A CA -0.825 51.397 52.037 0.309 0.000 0.822 20 A CB -0.014 19.102 19.000 0.193 0.000 1.187 20 A HN 0.913 nan 8.150 nan 0.000 0.504 21 L N -0.134 121.218 121.223 0.215 0.000 2.375 21 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 21 L C -0.233 176.785 176.870 0.247 0.000 1.107 21 L CA -0.345 54.567 54.840 0.121 0.000 0.806 21 L CB 0.869 42.902 42.059 -0.044 0.000 1.146 21 L HN 0.782 nan 8.230 nan 0.000 0.447 22 D N 0.528 121.051 120.400 0.205 0.000 2.422 22 D HA 0.058 4.698 4.640 -0.000 0.000 0.227 22 D C 1.254 177.656 176.300 0.171 0.000 1.190 22 D CA 0.058 54.154 54.000 0.160 0.000 0.905 22 D CB 0.357 41.232 40.800 0.125 0.000 1.034 22 D HN 0.404 nan 8.370 nan 0.000 0.507 23 H N 1.526 120.578 119.070 -0.031 0.000 2.460 23 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 23 H C 1.528 176.800 175.328 -0.093 0.000 1.103 23 H CA 0.935 56.934 56.048 -0.082 0.000 1.292 23 H CB 0.501 30.213 29.762 -0.083 0.000 1.376 23 H HN 0.363 nan 8.280 nan 0.000 0.531 24 S N -0.057 115.674 115.700 0.051 0.000 2.355 24 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 24 S C 2.326 176.888 174.600 -0.063 0.000 1.031 24 S CA 1.078 59.261 58.200 -0.029 0.000 0.993 24 S CB -0.181 63.001 63.200 -0.030 0.000 0.859 24 S HN 0.360 nan 8.310 nan 0.000 0.453 25 S N 1.000 116.686 115.700 -0.023 0.000 2.382 25 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 25 S C 1.901 176.495 174.600 -0.009 0.000 1.027 25 S CA 1.130 59.316 58.200 -0.024 0.000 0.991 25 S CB -0.418 62.818 63.200 0.060 0.000 0.823 25 S HN 0.291 nan 8.310 nan 0.000 0.469 26 V N 2.427 122.339 119.914 -0.004 0.000 2.261 26 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 26 V C 2.694 178.784 176.094 -0.007 0.000 1.047 26 V CA 2.228 64.533 62.300 0.008 0.000 1.015 26 V CB -0.838 30.869 31.823 -0.193 0.000 0.642 26 V HN 0.512 nan 8.190 nan 0.000 0.446 27 R N -0.083 120.370 120.500 -0.077 0.000 2.113 27 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 27 R C 2.539 178.833 176.300 -0.011 0.000 1.142 27 R CA 2.054 58.127 56.100 -0.046 0.000 0.953 27 R CB -0.248 29.957 30.300 -0.158 0.000 0.860 27 R HN 0.442 nan 8.270 nan 0.000 0.438 28 R N -0.775 119.654 120.500 -0.118 0.000 2.070 28 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 28 R C 2.439 178.690 176.300 -0.082 0.000 1.137 28 R CA 1.449 57.426 56.100 -0.204 0.000 0.945 28 R CB -0.767 29.173 30.300 -0.599 0.000 0.845 28 R HN 0.447 nan 8.270 nan 0.000 0.430 29 G N 1.077 109.842 108.800 -0.059 0.000 2.505 29 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 29 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 29 G C 1.237 175.860 174.900 -0.461 0.000 1.145 29 G CA 0.938 46.010 45.100 -0.047 0.000 0.761 29 G HN 0.345 nan 8.290 nan 0.000 0.571 30 F N 1.469 120.915 119.950 -0.841 0.000 2.126 30 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 30 F C 2.813 178.329 175.800 -0.473 0.000 1.096 30 F CA 2.087 59.410 58.000 -1.129 0.000 1.255 30 F CB -0.506 38.159 39.000 -0.558 0.000 0.997 30 F HN 0.263 nan 8.300 nan 0.000 0.479 31 Q N -0.052 119.439 119.800 -0.516 0.000 2.020 31 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 31 Q C 2.357 178.137 176.000 -0.367 0.000 0.982 31 Q CA 2.159 57.683 55.803 -0.464 0.000 0.838 31 Q CB -0.612 28.073 28.738 -0.088 0.000 0.899 31 Q HN 0.363 nan 8.270 nan 0.000 0.423 32 V N 0.367 120.179 119.914 -0.171 0.000 2.282 32 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 32 V C 1.984 177.974 176.094 -0.173 0.000 1.057 32 V CA 2.178 64.412 62.300 -0.109 0.000 1.032 32 V CB -0.717 31.123 31.823 0.030 0.000 0.645 32 V HN 0.422 nan 8.190 nan 0.000 0.447 33 Y N 1.270 121.383 120.300 -0.311 0.000 2.163 33 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 33 Y C 2.645 178.360 175.900 -0.309 0.000 1.136 33 Y CA 2.274 60.238 58.100 -0.227 0.000 1.147 33 Y CB -0.396 37.971 38.460 -0.155 0.000 0.987 33 Y HN 0.174 nan 8.280 nan 0.000 0.509 34 K N 0.020 119.952 120.400 -0.780 0.000 2.032 34 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 34 K C 1.862 178.130 176.600 -0.553 0.000 1.048 34 K CA 2.252 58.052 56.287 -0.812 0.000 0.927 34 K CB -0.214 31.692 32.500 -0.990 0.000 0.712 34 K HN 0.524 nan 8.250 nan 0.000 0.441 35 Q N -0.623 118.917 119.800 -0.433 0.000 2.408 35 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 35 Q C 1.418 177.263 176.000 -0.259 0.000 0.919 35 Q CA 0.244 55.868 55.803 -0.298 0.000 0.932 35 Q CB 0.979 29.574 28.738 -0.238 0.000 1.058 35 Q HN 0.150 nan 8.270 nan 0.000 0.517 36 V N -1.757 117.993 119.914 -0.273 0.000 3.134 36 V HA -0.102 4.018 4.120 -0.000 0.000 0.222 36 V C 1.847 177.842 176.094 -0.166 0.000 1.247 36 V CA 0.475 62.653 62.300 -0.203 0.000 1.281 36 V CB -0.104 31.614 31.823 -0.176 0.000 1.169 36 V HN 0.325 nan 8.190 nan 0.000 0.512 37 C N 1.520 120.735 119.300 -0.142 0.000 2.446 37 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 37 C C 3.150 178.081 174.990 -0.098 0.000 1.275 37 C CA 1.166 60.199 59.018 0.025 0.000 1.727 37 C CB -1.101 26.800 27.740 0.269 0.000 2.010 37 C HN 0.723 nan 8.230 nan 0.000 0.486 38 S N 2.019 117.345 115.700 -0.624 0.000 2.520 38 S HA -0.097 4.373 4.470 -0.000 0.000 0.249 38 S C 1.620 176.076 174.600 -0.240 0.000 0.983 38 S CA 1.289 59.117 58.200 -0.620 0.000 0.958 38 S CB -0.444 62.176 63.200 -0.966 0.000 0.750 38 S HN 0.664 nan 8.310 nan 0.000 0.527 39 A N -0.324 122.382 122.820 -0.191 0.000 2.067 39 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 39 A C 1.989 179.508 177.584 -0.109 0.000 1.156 39 A CA 0.948 52.895 52.037 -0.150 0.000 0.683 39 A CB -0.639 18.286 19.000 -0.126 0.000 0.808 39 A HN 0.767 nan 8.150 nan 0.000 0.455 40 C N -2.301 116.976 119.300 -0.037 0.000 4.111 40 C HA 0.321 4.780 4.460 -0.000 0.000 0.443 40 C C 0.251 175.249 174.990 0.013 0.000 1.586 40 C CA -0.743 58.307 59.018 0.053 0.000 2.085 40 C CB -0.623 27.073 27.740 -0.072 0.000 3.126 40 C HN 0.516 nan 8.230 nan 0.000 0.684 41 H N 2.505 121.701 119.070 0.210 0.000 2.556 41 H HA 0.403 4.959 4.556 -0.000 0.000 0.310 41 H C 0.122 175.660 175.328 0.351 0.000 1.057 41 H CA 0.357 56.574 56.048 0.282 0.000 1.264 41 H CB 1.594 31.547 29.762 0.318 0.000 1.404 41 H HN 0.402 nan 8.280 nan 0.000 0.462 42 S N 2.686 118.639 115.700 0.421 0.000 2.584 42 S HA 0.323 4.793 4.470 -0.000 0.000 0.273 42 S C 0.500 175.302 174.600 0.336 0.000 1.311 42 S CA -0.873 57.538 58.200 0.352 0.000 1.034 42 S CB 1.405 64.757 63.200 0.252 0.000 0.939 42 S HN 0.698 nan 8.310 nan 0.000 0.513 43 M N 2.380 122.177 119.600 0.329 0.000 2.693 43 M HA 0.312 4.792 4.480 -0.000 0.000 0.224 43 M C -0.505 175.892 176.300 0.162 0.000 1.149 43 M CA -0.330 55.100 55.300 0.217 0.000 0.622 43 M CB 0.295 33.008 32.600 0.188 0.000 1.443 43 M HN 0.691 nan 8.290 nan 0.000 0.431 44 D N 0.942 121.389 120.400 0.078 0.000 2.228 44 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 44 D C 0.603 176.724 176.300 -0.300 0.000 0.988 44 D CA 1.847 55.765 54.000 -0.136 0.000 0.864 44 D CB -0.083 40.533 40.800 -0.306 0.000 0.928 44 D HN 0.629 nan 8.370 nan 0.000 0.469 45 Y N -0.091 120.183 120.300 -0.044 0.000 2.466 45 Y HA 0.151 4.701 4.550 -0.000 0.000 0.272 45 Y C 0.676 176.534 175.900 -0.070 0.000 1.169 45 Y CA -0.201 57.865 58.100 -0.057 0.000 1.285 45 Y CB 0.514 38.918 38.460 -0.094 0.000 1.078 45 Y HN -0.272 nan 8.280 nan 0.000 0.523 46 V N 0.144 119.978 119.914 -0.134 0.000 2.630 46 V HA 0.827 4.947 4.120 -0.000 0.000 0.305 46 V C 0.029 175.578 176.094 -0.908 0.000 1.046 46 V CA -1.211 60.779 62.300 -0.516 0.000 0.934 46 V CB 1.384 32.801 31.823 -0.677 0.000 1.003 46 V HN 0.095 nan 8.190 nan 0.000 0.451 47 A N 1.829 124.112 122.820 -0.895 0.000 2.413 47 A HA 0.793 5.113 4.320 -0.000 0.000 0.307 47 A C 0.129 177.376 177.584 -0.563 0.000 1.087 47 A CA -0.543 50.950 52.037 -0.908 0.000 0.750 47 A CB 0.823 19.210 19.000 -1.022 0.000 1.296 47 A HN 0.634 nan 8.150 nan 0.000 0.423 48 F N 0.669 120.521 119.950 -0.162 0.000 2.154 48 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 48 F C 2.681 178.443 175.800 -0.064 0.000 1.087 48 F CA 2.298 60.316 58.000 0.030 0.000 1.274 48 F CB -0.136 38.903 39.000 0.066 0.000 1.009 48 F HN 0.780 nan 8.300 nan 0.000 0.485 49 R N 0.385 120.917 120.500 0.054 0.000 2.152 49 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 49 R C 1.641 177.948 176.300 0.011 0.000 1.117 49 R CA 1.569 57.679 56.100 0.017 0.000 0.981 49 R CB -0.926 29.360 30.300 -0.023 0.000 0.870 49 R HN 0.242 nan 8.270 nan 0.000 0.451 50 N N 1.257 119.944 118.700 -0.022 0.000 2.272 50 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 50 N C 1.803 177.434 175.510 0.202 0.000 1.014 50 N CA 1.232 54.326 53.050 0.074 0.000 0.870 50 N CB -0.088 38.418 38.487 0.033 0.000 0.975 50 N HN 0.336 nan 8.380 nan 0.000 0.433 51 L N 0.870 122.144 121.223 0.084 0.000 2.156 51 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 51 L C 0.801 177.685 176.870 0.023 0.000 1.095 51 L CA 0.233 55.053 54.840 -0.034 0.000 0.770 51 L CB -0.259 41.645 42.059 -0.259 0.000 0.914 51 L HN 0.020 nan 8.230 nan 0.000 0.439 52 I N 1.282 121.880 120.570 0.047 0.000 2.828 52 I HA -0.093 4.077 4.170 -0.000 0.000 0.292 52 I C 1.438 177.596 176.117 0.068 0.000 1.206 52 I CA 0.988 62.324 61.300 0.060 0.000 1.420 52 I CB -0.199 37.831 38.000 0.051 0.000 1.368 52 I HN 0.417 nan 8.210 nan 0.000 0.556 53 G N 3.980 112.820 108.800 0.066 0.000 2.162 53 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 53 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 53 G C 0.450 175.414 174.900 0.106 0.000 0.976 53 G CA 0.323 45.469 45.100 0.075 0.000 0.655 53 G HN 0.515 nan 8.290 nan 0.000 0.533 54 V N -1.010 118.946 119.914 0.070 0.000 3.103 54 V HA 0.283 4.403 4.120 -0.000 0.000 0.229 54 V C 2.035 178.073 176.094 -0.095 0.000 1.304 54 V CA 2.366 64.671 62.300 0.008 0.000 1.298 54 V CB 0.474 32.231 31.823 -0.109 0.000 1.093 54 V HN 0.890 nan 8.190 nan 0.000 0.489 55 T N -3.061 111.436 114.554 -0.095 0.000 3.051 55 T HA 0.320 4.670 4.350 -0.000 0.000 0.254 55 T C 0.297 174.894 174.700 -0.171 0.000 0.916 55 T CA 0.129 62.160 62.100 -0.115 0.000 0.894 55 T CB 0.369 69.169 68.868 -0.113 0.000 1.251 55 T HN 0.447 nan 8.240 nan 0.000 0.517 56 H N 0.822 119.831 119.070 -0.102 0.000 2.907 56 H HA 0.739 5.295 4.556 -0.000 0.000 0.361 56 H C -0.542 174.772 175.328 -0.022 0.000 1.194 56 H CA -0.553 55.463 56.048 -0.054 0.000 1.152 56 H CB 1.370 31.091 29.762 -0.067 0.000 1.867 56 H HN 0.004 nan 8.280 nan 0.000 0.561 57 T N 0.151 114.776 114.554 0.119 0.000 2.899 57 T HA 0.033 4.383 4.350 -0.000 0.000 0.284 57 T C 1.433 176.178 174.700 0.074 0.000 1.004 57 T CA -0.504 61.639 62.100 0.070 0.000 1.043 57 T CB 1.070 69.966 68.868 0.046 0.000 1.013 57 T HN 0.768 nan 8.240 nan 0.000 0.518 58 E N 1.292 121.522 120.200 0.051 0.000 2.147 58 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 58 E C 2.135 178.758 176.600 0.038 0.000 1.005 58 E CA 1.556 57.981 56.400 0.042 0.000 0.810 58 E CB -0.216 29.502 29.700 0.030 0.000 0.736 58 E HN 0.713 nan 8.360 nan 0.000 0.460 59 A N 1.117 123.959 122.820 0.037 0.000 1.855 59 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 59 A C 1.985 179.594 177.584 0.041 0.000 1.191 59 A CA 1.733 53.788 52.037 0.031 0.000 0.613 59 A CB -0.649 18.367 19.000 0.027 0.000 0.829 59 A HN 0.417 nan 8.150 nan 0.000 0.442 60 E N 0.086 120.328 120.200 0.070 0.000 2.097 60 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 60 E C 2.292 178.942 176.600 0.083 0.000 1.000 60 E CA 1.111 57.575 56.400 0.106 0.000 0.804 60 E CB -0.404 29.413 29.700 0.195 0.000 0.740 60 E HN 0.609 nan 8.360 nan 0.000 0.454 61 A N 2.099 124.960 122.820 0.068 0.000 1.877 61 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 61 A C 2.142 179.725 177.584 -0.000 0.000 1.186 61 A CA 1.756 53.817 52.037 0.041 0.000 0.620 61 A CB -0.496 18.536 19.000 0.053 0.000 0.822 61 A HN 0.100 nan 8.150 nan 0.000 0.443 62 K N -0.361 120.034 120.400 -0.007 0.000 2.063 62 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 62 K C 2.158 178.708 176.600 -0.083 0.000 1.048 62 K CA 1.336 57.596 56.287 -0.046 0.000 0.928 62 K CB -0.325 32.163 32.500 -0.020 0.000 0.713 62 K HN 0.405 nan 8.250 nan 0.000 0.442 63 A N 1.368 124.163 122.820 -0.043 0.000 1.855 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 63 A C 2.122 179.658 177.584 -0.080 0.000 1.191 63 A CA 1.238 53.250 52.037 -0.042 0.000 0.613 63 A CB -0.732 18.271 19.000 0.004 0.000 0.829 63 A HN 0.332 nan 8.150 nan 0.000 0.442 64 L N -0.792 120.405 121.223 -0.044 0.000 2.189 64 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 64 L C 2.860 179.519 176.870 -0.352 0.000 1.097 64 L CA 1.076 55.909 54.840 -0.012 0.000 0.764 64 L CB -0.274 41.907 42.059 0.202 0.000 0.900 64 L HN 0.493 nan 8.230 nan 0.000 0.436 65 A N -0.954 121.434 122.820 -0.720 0.000 2.030 65 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 65 A C 2.037 179.317 177.584 -0.507 0.000 1.164 65 A CA 0.537 51.826 52.037 -1.247 0.000 0.697 65 A CB -0.141 18.178 19.000 -1.134 0.000 0.827 65 A HN 0.407 nan 8.150 nan 0.000 0.457 66 E N 0.219 120.250 120.200 -0.281 0.000 2.347 66 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 66 E C 1.218 177.758 176.600 -0.100 0.000 1.008 66 E CA 0.596 56.909 56.400 -0.145 0.000 0.852 66 E CB -0.068 29.577 29.700 -0.092 0.000 0.783 66 E HN 0.687 nan 8.360 nan 0.000 0.505 67 E N 0.527 120.662 120.200 -0.108 0.000 2.418 67 E HA -0.034 4.315 4.350 -0.000 0.000 0.197 67 E C 0.056 176.636 176.600 -0.034 0.000 1.026 67 E CA 0.244 56.613 56.400 -0.052 0.000 0.862 67 E CB 0.478 30.160 29.700 -0.029 0.000 0.799 67 E HN -0.018 nan 8.360 nan 0.000 0.518 68 V N 1.424 121.309 119.914 -0.049 0.000 2.815 68 V HA 0.208 4.328 4.120 -0.000 0.000 0.314 68 V C -0.007 176.089 176.094 0.004 0.000 1.064 68 V CA -0.854 61.448 62.300 0.004 0.000 0.952 68 V CB 2.146 34.013 31.823 0.073 0.000 1.020 68 V HN -0.037 nan 8.190 nan 0.000 0.439 69 E N 2.068 122.282 120.200 0.025 0.000 2.179 69 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 69 E C -0.752 175.874 176.600 0.043 0.000 0.945 69 E CA -0.281 56.138 56.400 0.031 0.000 0.792 69 E CB 2.395 32.113 29.700 0.030 0.000 1.125 69 E HN 0.605 nan 8.360 nan 0.000 0.397 70 V N 0.002 119.942 119.914 0.042 0.000 3.166 70 V HA 0.479 4.599 4.120 -0.000 0.000 0.317 70 V C -0.336 175.755 176.094 -0.006 0.000 1.136 70 V CA -1.045 61.278 62.300 0.037 0.000 1.035 70 V CB 1.869 33.724 31.823 0.054 0.000 1.110 70 V HN 0.616 nan 8.190 nan 0.000 0.450 71 Q N 1.130 120.907 119.800 -0.038 0.000 2.372 71 Q HA 0.417 4.757 4.340 -0.000 0.000 0.259 71 Q C -1.291 174.584 176.000 -0.208 0.000 0.993 71 Q CA -0.400 55.334 55.803 -0.114 0.000 0.854 71 Q CB 1.313 30.006 28.738 -0.074 0.000 1.231 71 Q HN 0.956 nan 8.270 nan 0.000 0.462 72 D N 1.637 121.771 120.400 -0.444 0.000 2.650 72 D HA 0.856 5.496 4.640 -0.000 0.000 0.255 72 D C -0.262 175.555 176.300 -0.805 0.000 1.135 72 D CA 0.579 54.258 54.000 -0.536 0.000 1.099 72 D CB 1.749 42.255 40.800 -0.489 0.000 1.273 72 D HN 0.766 nan 8.370 nan 0.000 0.628 73 G N -0.195 108.265 108.800 -0.568 0.000 2.353 73 G HA2 0.118 4.078 3.960 -0.000 0.000 0.615 73 G HA3 0.118 4.078 3.960 -0.000 0.000 0.615 73 G C -2.539 172.312 174.900 -0.081 0.000 1.280 73 G CA -0.526 44.394 45.100 -0.301 0.000 1.000 73 G HN 0.528 nan 8.290 nan 0.000 0.516 74 P HA 0.506 nan 4.420 nan 0.000 0.277 74 P C -0.486 176.931 177.300 0.195 0.000 1.271 74 P CA 0.063 63.209 63.100 0.077 0.000 0.795 74 P CB 0.833 32.567 31.700 0.056 0.000 1.101 75 D N -0.453 120.103 120.400 0.261 0.000 2.496 75 D HA 0.056 4.696 4.640 -0.000 0.000 0.283 75 D C 0.960 177.321 176.300 0.102 0.000 1.214 75 D CA -0.274 53.856 54.000 0.217 0.000 1.089 75 D CB -0.293 40.600 40.800 0.155 0.000 1.141 75 D HN 0.181 nan 8.370 nan 0.000 0.580 76 E N -0.850 119.382 120.200 0.054 0.000 2.160 76 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 76 E C 0.934 177.554 176.600 0.033 0.000 0.991 76 E CA 1.102 57.522 56.400 0.033 0.000 0.810 76 E CB -0.374 29.333 29.700 0.011 0.000 0.742 76 E HN 0.338 nan 8.360 nan 0.000 0.466 77 N N -0.476 118.247 118.700 0.039 0.000 2.280 77 N HA 0.102 4.841 4.740 -0.000 0.000 0.192 77 N C 0.716 176.252 175.510 0.044 0.000 1.109 77 N CA 0.786 53.857 53.050 0.035 0.000 0.855 77 N CB 1.261 39.765 38.487 0.028 0.000 0.974 77 N HN 0.280 nan 8.380 nan 0.000 0.482 78 G N 0.959 109.793 108.800 0.058 0.000 2.136 78 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 78 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 78 G C -0.110 174.828 174.900 0.063 0.000 0.989 78 G CA -0.017 45.116 45.100 0.055 0.000 0.682 78 G HN 0.246 nan 8.290 nan 0.000 0.522 79 E N -0.453 119.802 120.200 0.091 0.000 2.283 79 E HA 0.644 4.994 4.350 -0.000 0.000 0.267 79 E C 0.977 177.661 176.600 0.140 0.000 1.045 79 E CA -0.616 55.844 56.400 0.100 0.000 0.884 79 E CB 1.409 31.171 29.700 0.104 0.000 1.106 79 E HN 0.333 nan 8.360 nan 0.000 0.408 80 L N 1.153 122.430 121.223 0.090 0.000 2.469 80 L HA 0.492 4.832 4.340 -0.000 0.000 0.253 80 L C -0.022 176.933 176.870 0.142 0.000 1.143 80 L CA -0.506 54.341 54.840 0.012 0.000 0.804 80 L CB 0.267 42.305 42.059 -0.036 0.000 1.214 80 L HN 0.513 nan 8.230 nan 0.000 0.476 81 F N -1.833 118.125 119.950 0.013 0.000 2.807 81 F HA 0.574 5.101 4.527 -0.000 0.000 0.316 81 F C -1.357 174.451 175.800 0.013 0.000 1.162 81 F CA -1.442 56.565 58.000 0.011 0.000 0.910 81 F CB 0.806 39.812 39.000 0.009 0.000 1.314 81 F HN 0.051 nan 8.300 nan 0.000 0.454 82 M N 2.094 121.895 119.600 0.335 0.000 2.528 82 M HA 0.699 5.179 4.480 -0.000 0.000 0.318 82 M C -0.486 175.992 176.300 0.298 0.000 1.195 82 M CA -0.418 55.002 55.300 0.200 0.000 1.000 82 M CB 1.812 34.483 32.600 0.118 0.000 1.615 82 M HN 0.921 nan 8.290 nan 0.000 0.469 83 R N 0.546 121.147 120.500 0.168 0.000 2.664 83 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 83 R C -3.232 173.112 176.300 0.074 0.000 1.046 83 R CA -1.439 54.752 56.100 0.152 0.000 0.885 83 R CB 1.322 31.753 30.300 0.219 0.000 1.254 83 R HN 0.322 nan 8.270 nan 0.000 0.465 84 P HA 0.104 nan 4.420 nan 0.000 0.276 84 P C 0.143 177.438 177.300 -0.009 0.000 1.235 84 P CA 0.199 63.304 63.100 0.007 0.000 0.772 84 P CB 1.172 32.869 31.700 -0.004 0.000 0.871 85 G N 3.917 112.692 108.800 -0.042 0.000 2.647 85 G HA2 0.097 4.057 3.960 -0.000 0.000 0.234 85 G HA3 0.097 4.057 3.960 -0.000 0.000 0.234 85 G C -0.252 174.588 174.900 -0.099 0.000 1.252 85 G CA -0.305 44.754 45.100 -0.068 0.000 0.846 85 G HN 0.484 nan 8.290 nan 0.000 0.589 86 K N 0.031 120.395 120.400 -0.061 0.000 2.352 86 K HA 0.348 4.668 4.320 -0.000 0.000 0.240 86 K C 1.496 178.074 176.600 -0.038 0.000 1.017 86 K CA -0.856 55.403 56.287 -0.047 0.000 0.851 86 K CB 2.282 34.783 32.500 0.001 0.000 1.261 86 K HN 0.438 nan 8.250 nan 0.000 0.451 87 I N -1.672 118.890 120.570 -0.014 0.000 2.916 87 I HA -0.182 3.988 4.170 -0.000 0.000 0.267 87 I C 1.634 177.781 176.117 0.050 0.000 1.263 87 I CA 1.273 62.611 61.300 0.062 0.000 1.471 87 I CB -0.329 37.697 38.000 0.043 0.000 1.089 87 I HN 0.496 nan 8.210 nan 0.000 0.468 88 S N -0.354 115.353 115.700 0.012 0.000 2.562 88 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 88 S C 0.533 175.097 174.600 -0.060 0.000 0.975 88 S CA -0.251 57.928 58.200 -0.036 0.000 0.918 88 S CB -0.521 62.686 63.200 0.011 0.000 0.772 88 S HN 0.398 nan 8.310 nan 0.000 0.531 89 D N 1.001 121.435 120.400 0.057 0.000 2.329 89 D HA 0.339 4.979 4.640 -0.000 0.000 0.246 89 D C -0.755 175.584 176.300 0.066 0.000 1.111 89 D CA -0.072 54.023 54.000 0.158 0.000 0.941 89 D CB 0.466 41.412 40.800 0.243 0.000 1.169 89 D HN 0.261 nan 8.370 nan 0.000 0.441 90 Y N 0.018 120.385 120.300 0.112 0.000 2.352 90 Y HA 0.228 4.778 4.550 -0.000 0.000 0.326 90 Y C 0.621 176.600 175.900 0.131 0.000 1.166 90 Y CA -1.025 57.056 58.100 -0.032 0.000 1.182 90 Y CB 0.487 38.883 38.460 -0.107 0.000 1.216 90 Y HN 0.141 nan 8.280 nan 0.000 0.474 91 F N 2.917 122.887 119.950 0.033 0.000 2.548 91 F HA -0.005 4.522 4.527 -0.000 0.000 0.403 91 F C -1.743 174.164 175.800 0.177 0.000 1.004 91 F CA -2.332 55.697 58.000 0.049 0.000 1.177 91 F CB -1.008 38.052 39.000 0.101 0.000 0.974 91 F HN 0.256 nan 8.300 nan 0.000 0.541 92 P HA -0.020 nan 4.420 nan 0.000 0.264 92 P C -0.413 177.004 177.300 0.195 0.000 1.179 92 P CA 0.143 63.391 63.100 0.247 0.000 0.763 92 P CB 0.443 32.262 31.700 0.198 0.000 0.806 93 K N 4.410 124.891 120.400 0.136 0.000 2.218 93 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 93 K C -1.554 175.063 176.600 0.027 0.000 1.022 93 K CA -1.258 55.097 56.287 0.114 0.000 0.946 93 K CB 0.222 32.782 32.500 0.100 0.000 1.000 93 K HN 0.327 nan 8.250 nan 0.000 0.468 94 P HA -0.015 nan 4.420 nan 0.000 0.226 94 P C -0.887 176.059 177.300 -0.590 0.000 1.161 94 P CA 0.860 63.748 63.100 -0.354 0.000 0.804 94 P CB 0.320 31.742 31.700 -0.463 0.000 0.829 95 Y N -2.636 117.682 120.300 0.030 0.000 2.512 95 Y HA 0.350 4.900 4.550 -0.000 0.000 0.348 95 Y C -1.538 174.375 175.900 0.023 0.000 0.990 95 Y CA -2.511 55.602 58.100 0.020 0.000 1.033 95 Y CB 0.068 38.536 38.460 0.014 0.000 1.259 95 Y HN -0.274 nan 8.280 nan 0.000 0.461 96 P HA -0.137 nan 4.420 nan 0.000 0.214 96 P C -0.738 176.617 177.300 0.092 0.000 1.163 96 P CA 1.715 64.873 63.100 0.097 0.000 0.889 96 P CB 0.229 31.974 31.700 0.076 0.000 0.790 97 N N -4.474 114.286 118.700 0.101 0.000 2.647 97 N HA 0.216 4.956 4.740 -0.000 0.000 0.266 97 N C -2.503 173.036 175.510 0.049 0.000 1.373 97 N CA -2.056 51.033 53.050 0.065 0.000 0.807 97 N CB -0.124 38.387 38.487 0.040 0.000 1.513 97 N HN -0.236 nan 8.380 nan 0.000 0.505 98 P HA -0.140 nan 4.420 nan 0.000 0.216 98 P C 0.447 177.716 177.300 -0.051 0.000 1.153 98 P CA 1.488 64.578 63.100 -0.016 0.000 0.848 98 P CB 0.300 32.002 31.700 0.003 0.000 0.787 99 E N 0.594 120.781 120.200 -0.023 0.000 2.097 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 99 E C 2.299 178.872 176.600 -0.045 0.000 1.000 99 E CA 1.920 58.304 56.400 -0.027 0.000 0.804 99 E CB -1.213 28.484 29.700 -0.006 0.000 0.740 99 E HN 0.283 nan 8.360 nan 0.000 0.454 100 A N 0.535 123.337 122.820 -0.029 0.000 1.929 100 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 100 A C 2.312 179.799 177.584 -0.161 0.000 1.176 100 A CA 1.557 53.587 52.037 -0.012 0.000 0.628 100 A CB -0.641 18.413 19.000 0.090 0.000 0.816 100 A HN 0.282 nan 8.150 nan 0.000 0.444 101 A N 0.061 122.655 122.820 -0.377 0.000 1.855 101 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 101 A C 2.232 179.492 177.584 -0.541 0.000 1.191 101 A CA 1.461 52.892 52.037 -1.011 0.000 0.613 101 A CB -0.506 17.998 19.000 -0.826 0.000 0.829 101 A HN 0.511 nan 8.150 nan 0.000 0.442 102 R N -0.537 119.800 120.500 -0.273 0.000 2.091 102 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 102 R C 2.439 178.668 176.300 -0.118 0.000 1.136 102 R CA 1.282 57.291 56.100 -0.153 0.000 0.959 102 R CB -0.522 29.729 30.300 -0.083 0.000 0.856 102 R HN 0.530 nan 8.270 nan 0.000 0.437 103 A N 0.961 123.718 122.820 -0.104 0.000 1.940 103 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 103 A C 2.142 179.701 177.584 -0.041 0.000 1.176 103 A CA 1.794 53.799 52.037 -0.053 0.000 0.631 103 A CB -0.382 18.601 19.000 -0.028 0.000 0.814 103 A HN 0.412 nan 8.150 nan 0.000 0.446 104 A N -1.457 121.321 122.820 -0.069 0.000 2.275 104 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 104 A C 1.011 178.585 177.584 -0.018 0.000 1.201 104 A CA 0.257 52.294 52.037 -0.001 0.000 0.843 104 A CB -0.087 18.988 19.000 0.126 0.000 0.873 104 A HN 0.467 nan 8.150 nan 0.000 0.492 105 N N 0.934 119.593 118.700 -0.068 0.000 2.377 105 N HA 0.053 4.793 4.740 -0.000 0.000 0.259 105 N C -0.872 174.622 175.510 -0.026 0.000 1.332 105 N CA -0.213 52.810 53.050 -0.047 0.000 0.877 105 N CB 0.363 38.797 38.487 -0.089 0.000 1.299 105 N HN 0.262 nan 8.380 nan 0.000 0.501 106 N N 0.790 119.480 118.700 -0.017 0.000 2.746 106 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 106 N C 0.933 176.437 175.510 -0.009 0.000 1.055 106 N CA 1.031 54.078 53.050 -0.006 0.000 0.699 106 N CB -1.318 37.175 38.487 0.010 0.000 0.919 106 N HN 0.612 nan 8.380 nan 0.000 0.548 107 G N -1.786 107.000 108.800 -0.023 0.000 2.196 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 107 G C 0.365 175.255 174.900 -0.016 0.000 0.975 107 G CA 1.312 46.401 45.100 -0.019 0.000 0.648 107 G HN 1.174 nan 8.290 nan 0.000 0.538 108 A N -0.720 122.087 122.820 -0.021 0.000 2.302 108 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 108 A C -0.140 177.421 177.584 -0.038 0.000 1.105 108 A CA -0.058 51.973 52.037 -0.010 0.000 0.816 108 A CB 1.258 20.257 19.000 -0.002 0.000 1.067 108 A HN 1.426 nan 8.150 nan 0.000 0.489 109 L N 3.459 124.677 121.223 -0.007 0.000 2.353 109 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 109 L C -2.288 174.602 176.870 0.033 0.000 1.003 109 L CA -1.747 53.081 54.840 -0.020 0.000 0.862 109 L CB 1.521 43.582 42.059 0.003 0.000 1.221 109 L HN 0.469 nan 8.230 nan 0.000 0.430 110 P HA 0.192 nan 4.420 nan 0.000 0.264 110 P C -2.616 174.829 177.300 0.240 0.000 1.229 110 P CA -0.868 62.276 63.100 0.074 0.000 0.780 110 P CB -0.018 31.485 31.700 -0.328 0.000 0.808 111 P HA 0.023 nan 4.420 nan 0.000 0.269 111 P C -0.147 177.347 177.300 0.324 0.000 1.209 111 P CA 0.052 63.309 63.100 0.262 0.000 0.776 111 P CB 0.672 32.493 31.700 0.202 0.000 0.876 112 D N 1.440 121.988 120.400 0.246 0.000 2.458 112 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 112 D C 0.710 177.115 176.300 0.176 0.000 1.146 112 D CA -0.018 54.127 54.000 0.241 0.000 0.877 112 D CB 0.114 41.045 40.800 0.218 0.000 1.176 112 D HN 0.248 nan 8.370 nan 0.000 0.461 113 L N 3.082 124.382 121.223 0.129 0.000 2.653 113 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 113 L C 1.841 178.678 176.870 -0.055 0.000 1.169 113 L CA -0.241 54.605 54.840 0.011 0.000 0.951 113 L CB -0.176 41.853 42.059 -0.050 0.000 1.181 113 L HN 0.400 nan 8.230 nan 0.000 0.460 114 S N -0.299 115.395 115.700 -0.010 0.000 2.382 114 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 114 S C 0.908 175.236 174.600 -0.453 0.000 1.027 114 S CA 1.460 59.548 58.200 -0.186 0.000 0.991 114 S CB -0.136 63.090 63.200 0.044 0.000 0.823 114 S HN 0.479 nan 8.310 nan 0.000 0.469 115 Y N -0.668 119.565 120.300 -0.111 0.000 2.715 115 Y HA 0.418 4.968 4.550 -0.000 0.000 0.255 115 Y C 1.092 176.931 175.900 -0.102 0.000 1.139 115 Y CA -0.766 57.246 58.100 -0.147 0.000 1.151 115 Y CB 0.034 38.386 38.460 -0.180 0.000 1.201 115 Y HN 0.086 nan 8.280 nan 0.000 0.556 116 I N 0.486 121.067 120.570 0.018 0.000 2.226 116 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 116 I C 2.291 178.421 176.117 0.022 0.000 1.100 116 I CA 1.661 62.980 61.300 0.030 0.000 1.374 116 I CB -0.273 37.740 38.000 0.022 0.000 1.057 116 I HN 0.188 nan 8.210 nan 0.000 0.413 117 V N -1.169 118.734 119.914 -0.019 0.000 3.241 117 V HA -0.074 4.046 4.120 -0.000 0.000 0.269 117 V C 1.568 177.644 176.094 -0.029 0.000 1.151 117 V CA 1.805 64.093 62.300 -0.021 0.000 1.158 117 V CB -1.160 30.610 31.823 -0.087 0.000 0.764 117 V HN 0.427 nan 8.190 nan 0.000 0.508 118 N N 0.352 119.038 118.700 -0.024 0.000 2.227 118 N HA 0.372 5.112 4.740 -0.000 0.000 0.196 118 N C 1.523 176.989 175.510 -0.072 0.000 1.142 118 N CA 0.962 53.987 53.050 -0.041 0.000 0.887 118 N CB 0.915 39.399 38.487 -0.006 0.000 1.022 118 N HN 0.580 nan 8.380 nan 0.000 0.500 119 A N 0.287 123.080 122.820 -0.045 0.000 2.238 119 A HA 0.201 4.521 4.320 -0.000 0.000 0.210 119 A C 0.584 178.105 177.584 -0.104 0.000 1.179 119 A CA 0.438 52.436 52.037 -0.065 0.000 0.827 119 A CB 0.334 19.330 19.000 -0.007 0.000 0.856 119 A HN -0.076 nan 8.150 nan 0.000 0.488 120 R N -0.043 120.388 120.500 -0.115 0.000 2.686 120 R HA 0.354 4.694 4.340 -0.000 0.000 0.286 120 R C -1.494 174.682 176.300 -0.207 0.000 0.969 120 R CA -0.693 55.296 56.100 -0.186 0.000 0.898 120 R CB 0.656 30.846 30.300 -0.183 0.000 1.183 120 R HN 0.409 nan 8.270 nan 0.000 0.456 121 H N 0.010 118.963 119.070 -0.196 0.000 3.004 121 H HA 0.198 4.754 4.556 -0.000 0.000 0.316 121 H C 1.440 176.726 175.328 -0.071 0.000 1.014 121 H CA 2.236 58.217 56.048 -0.113 0.000 1.454 121 H CB 0.561 30.264 29.762 -0.098 0.000 1.472 121 H HN 0.971 nan 8.280 nan 0.000 0.571 122 G N 1.691 110.565 108.800 0.123 0.000 2.259 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 122 G C 1.013 176.030 174.900 0.196 0.000 1.001 122 G CA 0.198 45.418 45.100 0.199 0.000 0.627 122 G HN 1.285 nan 8.290 nan 0.000 0.501 123 G N 1.390 110.270 108.800 0.134 0.000 2.627 123 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.312 123 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.312 123 G C 1.277 176.252 174.900 0.125 0.000 1.299 123 G CA 2.088 47.239 45.100 0.085 0.000 0.989 123 G HN 1.668 nan 8.290 nan 0.000 0.547 124 E N 0.462 120.629 120.200 -0.055 0.000 2.086 124 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 124 E C 1.796 178.568 176.600 0.286 0.000 1.012 124 E CA 2.161 58.488 56.400 -0.122 0.000 0.812 124 E CB -0.757 28.385 29.700 -0.930 0.000 0.743 124 E HN 0.575 nan 8.360 nan 0.000 0.453 125 D N 0.190 120.854 120.400 0.441 0.000 2.158 125 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 125 D C 1.807 178.360 176.300 0.421 0.000 0.995 125 D CA 1.396 55.780 54.000 0.640 0.000 0.846 125 D CB -0.432 40.717 40.800 0.582 0.000 0.941 125 D HN 0.396 nan 8.370 nan 0.000 0.456 126 Y N 0.871 121.292 120.300 0.201 0.000 2.231 126 Y HA -0.086 4.464 4.550 -0.000 0.000 0.294 126 Y C 2.188 178.131 175.900 0.072 0.000 1.120 126 Y CA 0.847 59.003 58.100 0.094 0.000 1.141 126 Y CB -0.420 38.099 38.460 0.098 0.000 1.022 126 Y HN -0.226 nan 8.280 nan 0.000 0.523 127 V N 0.558 120.458 119.914 -0.022 0.000 2.332 127 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 127 V C 2.227 178.263 176.094 -0.096 0.000 1.055 127 V CA 2.250 64.474 62.300 -0.126 0.000 1.038 127 V CB -1.018 30.849 31.823 0.074 0.000 0.651 127 V HN 0.540 nan 8.190 nan 0.000 0.450 128 F N 1.080 120.984 119.950 -0.077 0.000 2.102 128 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 128 F C 2.617 178.295 175.800 -0.204 0.000 1.105 128 F CA 1.962 59.905 58.000 -0.095 0.000 1.239 128 F CB -0.312 38.638 39.000 -0.083 0.000 0.991 128 F HN 0.080 nan 8.300 nan 0.000 0.474 129 S N 0.797 116.426 115.700 -0.118 0.000 2.370 129 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 129 S C 1.912 176.289 174.600 -0.371 0.000 1.033 129 S CA 1.444 59.443 58.200 -0.335 0.000 1.011 129 S CB -0.783 61.928 63.200 -0.816 0.000 0.852 129 S HN 0.426 nan 8.310 nan 0.000 0.457 130 L N 1.829 122.772 121.223 -0.468 0.000 1.989 130 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 130 L C 2.061 178.728 176.870 -0.337 0.000 1.071 130 L CA 1.615 56.231 54.840 -0.374 0.000 0.749 130 L CB -0.546 41.203 42.059 -0.517 0.000 0.890 130 L HN 0.279 nan 8.230 nan 0.000 0.431 131 L N -0.938 120.126 121.223 -0.267 0.000 1.956 131 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 131 L C 2.674 179.494 176.870 -0.083 0.000 1.073 131 L CA 2.374 57.133 54.840 -0.134 0.000 0.762 131 L CB -1.416 40.547 42.059 -0.159 0.000 0.889 131 L HN 0.556 nan 8.230 nan 0.000 0.433 132 T N -2.790 111.614 114.554 -0.249 0.000 2.788 132 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 132 T C 1.727 176.438 174.700 0.017 0.000 1.044 132 T CA 0.968 62.979 62.100 -0.149 0.000 1.139 132 T CB -1.030 67.649 68.868 -0.315 0.000 0.867 132 T HN 0.410 nan 8.240 nan 0.000 0.454 133 G N 0.124 108.941 108.800 0.028 0.000 2.959 133 G HA2 0.104 4.064 3.960 -0.000 0.000 0.203 133 G HA3 0.104 4.064 3.960 -0.000 0.000 0.203 133 G C -0.123 174.819 174.900 0.071 0.000 1.176 133 G CA -0.435 44.745 45.100 0.134 0.000 0.860 133 G HN 0.609 nan 8.290 nan 0.000 0.507 134 Y N -0.267 120.079 120.300 0.077 0.000 2.497 134 Y HA 0.360 4.909 4.550 -0.000 0.000 0.334 134 Y C 1.224 177.190 175.900 0.109 0.000 1.199 134 Y CA -0.241 57.910 58.100 0.086 0.000 1.425 134 Y CB 0.618 39.115 38.460 0.061 0.000 1.291 134 Y HN 0.359 nan 8.280 nan 0.000 0.562 135 C N -0.104 119.404 119.300 0.346 0.000 3.249 135 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 135 C C -1.302 173.848 174.990 0.267 0.000 1.431 135 C CA -1.357 57.813 59.018 0.252 0.000 1.209 135 C CB 1.163 29.015 27.740 0.186 0.000 1.546 135 C HN 0.700 nan 8.230 nan 0.000 0.450 136 D N 2.984 123.453 120.400 0.116 0.000 2.341 136 D HA 0.408 5.048 4.640 -0.000 0.000 0.245 136 D C -2.083 174.075 176.300 -0.237 0.000 1.106 136 D CA 0.030 54.029 54.000 -0.002 0.000 0.905 136 D CB 1.152 41.937 40.800 -0.025 0.000 1.202 136 D HN 0.584 nan 8.370 nan 0.000 0.426 137 P HA 0.149 nan 4.420 nan 0.000 0.271 137 P C -2.354 174.647 177.300 -0.497 0.000 1.218 137 P CA -0.934 61.556 63.100 -1.017 0.000 0.780 137 P CB 0.182 31.468 31.700 -0.690 0.000 0.901 138 P HA 0.141 nan 4.420 nan 0.000 0.275 138 P C -0.340 176.877 177.300 -0.140 0.000 1.266 138 P CA -0.363 62.624 63.100 -0.189 0.000 0.793 138 P CB 0.373 32.006 31.700 -0.112 0.000 1.074 139 A N -0.345 122.426 122.820 -0.082 0.000 2.531 139 A HA 0.391 4.711 4.320 -0.000 0.000 0.236 139 A C 1.468 179.024 177.584 -0.046 0.000 1.062 139 A CA 0.812 52.815 52.037 -0.058 0.000 0.760 139 A CB -1.499 17.479 19.000 -0.037 0.000 0.995 139 A HN 0.942 nan 8.150 nan 0.000 0.501 140 G N 0.460 109.237 108.800 -0.038 0.000 2.205 140 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.261 140 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.261 140 G C 0.198 175.086 174.900 -0.019 0.000 0.980 140 G CA 0.304 45.391 45.100 -0.023 0.000 0.632 140 G HN 1.561 nan 8.290 nan 0.000 0.533 141 V N 1.740 121.629 119.914 -0.042 0.000 2.370 141 V HA 0.631 4.751 4.120 -0.000 0.000 0.283 141 V C 0.550 176.622 176.094 -0.036 0.000 1.023 141 V CA -0.285 61.998 62.300 -0.027 0.000 0.857 141 V CB 1.620 33.414 31.823 -0.048 0.000 0.985 141 V HN 1.043 nan 8.190 nan 0.000 0.443 142 V N 3.475 123.395 119.914 0.009 0.000 2.409 142 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 142 V C -0.343 175.781 176.094 0.051 0.000 1.020 142 V CA -0.734 61.573 62.300 0.012 0.000 0.848 142 V CB 1.498 33.325 31.823 0.007 0.000 0.990 142 V HN 0.443 nan 8.190 nan 0.000 0.430 143 V N 6.587 126.536 119.914 0.059 0.000 2.406 143 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 143 V C 0.974 177.089 176.094 0.034 0.000 1.043 143 V CA -0.516 61.836 62.300 0.087 0.000 0.915 143 V CB 0.986 32.884 31.823 0.125 0.000 0.988 143 V HN 1.161 nan 8.190 nan 0.000 0.466 144 R N 3.717 124.238 120.500 0.035 0.000 2.734 144 R HA 0.151 4.491 4.340 -0.000 0.000 0.266 144 R C 0.325 176.616 176.300 -0.016 0.000 1.044 144 R CA -0.422 55.685 56.100 0.012 0.000 1.128 144 R CB 0.731 31.044 30.300 0.022 0.000 1.010 144 R HN 0.770 nan 8.270 nan 0.000 0.461 145 E N 0.798 120.985 120.200 -0.022 0.000 2.652 145 E HA -0.055 4.295 4.350 -0.000 0.000 0.255 145 E C 0.488 177.058 176.600 -0.051 0.000 0.952 145 E CA 1.388 57.763 56.400 -0.042 0.000 0.947 145 E CB -0.012 29.673 29.700 -0.025 0.000 0.912 145 E HN 0.855 nan 8.360 nan 0.000 0.489 146 G N 3.714 112.456 108.800 -0.098 0.000 2.284 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 146 G C 0.179 175.006 174.900 -0.121 0.000 1.009 146 G CA 0.104 45.154 45.100 -0.084 0.000 0.625 146 G HN 0.468 nan 8.290 nan 0.000 0.501 147 L N 1.088 122.232 121.223 -0.131 0.000 2.400 147 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 147 L C 0.387 177.111 176.870 -0.243 0.000 1.061 147 L CA -1.139 53.665 54.840 -0.060 0.000 0.799 147 L CB 1.102 43.176 42.059 0.025 0.000 1.240 147 L HN 0.152 nan 8.230 nan 0.000 0.461 148 H N -0.528 118.587 119.070 0.075 0.000 2.637 148 H HA 0.223 4.779 4.556 -0.000 0.000 0.363 148 H C -1.457 174.004 175.328 0.221 0.000 1.131 148 H CA -0.586 55.542 56.048 0.134 0.000 1.183 148 H CB 2.389 32.202 29.762 0.085 0.000 1.637 148 H HN 0.429 nan 8.280 nan 0.000 0.531 149 Y N 2.639 123.084 120.300 0.243 0.000 2.377 149 Y HA 0.082 4.632 4.550 -0.000 0.000 0.330 149 Y C -0.031 176.018 175.900 0.248 0.000 1.108 149 Y CA 0.247 58.466 58.100 0.199 0.000 1.308 149 Y CB 0.456 38.992 38.460 0.126 0.000 1.216 149 Y HN 0.543 nan 8.280 nan 0.000 0.518 150 N N 7.809 126.280 118.700 -0.382 0.000 2.519 150 N HA 0.207 4.947 4.740 -0.000 0.000 0.291 150 N C -2.525 172.675 175.510 -0.517 0.000 1.107 150 N CA -1.686 51.171 53.050 -0.321 0.000 0.904 150 N CB 2.445 40.738 38.487 -0.323 0.000 1.500 150 N HN 0.331 nan 8.380 nan 0.000 0.510 151 P HA -0.068 nan 4.420 nan 0.000 0.223 151 P C 0.797 177.945 177.300 -0.252 0.000 1.151 151 P CA 0.907 63.780 63.100 -0.380 0.000 0.787 151 P CB 0.275 31.830 31.700 -0.242 0.000 0.788 152 Y N -0.905 119.354 120.300 -0.068 0.000 2.457 152 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 152 Y C 1.354 177.342 175.900 0.147 0.000 1.125 152 Y CA -0.131 57.983 58.100 0.023 0.000 1.254 152 Y CB -0.898 37.539 38.460 -0.039 0.000 1.012 152 Y HN -0.130 nan 8.280 nan 0.000 0.555 153 F N 4.340 124.342 119.950 0.087 0.000 2.410 153 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 153 F C -2.229 173.603 175.800 0.052 0.000 1.106 153 F CA -3.647 54.423 58.000 0.117 0.000 1.163 153 F CB 0.571 39.590 39.000 0.032 0.000 1.129 153 F HN -0.202 nan 8.300 nan 0.000 0.516 154 P HA 0.118 nan 4.420 nan 0.000 0.262 154 P C 0.496 177.574 177.300 -0.369 0.000 1.182 154 P CA 1.333 64.151 63.100 -0.470 0.000 0.761 154 P CB 0.811 32.224 31.700 -0.478 0.000 0.795 155 G N 3.158 111.894 108.800 -0.108 0.000 2.241 155 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 155 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 155 G C 0.667 175.621 174.900 0.089 0.000 0.998 155 G CA 0.569 45.684 45.100 0.026 0.000 0.621 155 G HN 0.451 nan 8.290 nan 0.000 0.519 156 Q N -2.246 117.598 119.800 0.073 0.000 2.253 156 Q HA -0.189 4.151 4.340 -0.000 0.000 0.186 156 Q C 0.919 176.880 176.000 -0.065 0.000 0.624 156 Q CA 2.501 58.223 55.803 -0.134 0.000 1.417 156 Q CB -2.076 26.441 28.738 -0.369 0.000 1.543 156 Q HN 2.260 nan 8.270 nan 0.000 0.809 157 A N 0.486 123.425 122.820 0.199 0.000 2.322 157 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 157 A C -0.414 177.225 177.584 0.091 0.000 1.394 157 A CA -0.420 51.717 52.037 0.166 0.000 0.921 157 A CB 0.379 19.481 19.000 0.171 0.000 1.153 157 A HN 0.342 nan 8.150 nan 0.000 0.523 158 I N 2.347 122.844 120.570 -0.121 0.000 2.437 158 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 158 I C 1.216 177.248 176.117 -0.142 0.000 0.984 158 I CA -0.389 60.582 61.300 -0.548 0.000 1.214 158 I CB 1.979 39.551 38.000 -0.714 0.000 1.365 158 I HN 0.588 nan 8.210 nan 0.000 0.469 159 G N 6.604 115.306 108.800 -0.164 0.000 2.744 159 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 159 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 159 G C 0.579 175.503 174.900 0.042 0.000 1.143 159 G CA -0.150 44.954 45.100 0.006 0.000 0.788 159 G HN 0.550 nan 8.290 nan 0.000 0.534 160 M N 1.951 121.548 119.600 -0.005 0.000 2.113 160 M HA 0.656 5.136 4.480 -0.000 0.000 0.352 160 M C 0.066 176.278 176.300 -0.146 0.000 1.170 160 M CA -0.629 54.667 55.300 -0.007 0.000 1.053 160 M CB 1.234 33.877 32.600 0.072 0.000 1.601 160 M HN 0.031 nan 8.290 nan 0.000 0.459 161 A N 6.913 129.496 122.820 -0.394 0.000 2.401 161 A HA 0.518 4.838 4.320 -0.000 0.000 0.259 161 A C -2.431 174.779 177.584 -0.624 0.000 1.103 161 A CA -1.366 50.136 52.037 -0.891 0.000 0.789 161 A CB -0.613 17.960 19.000 -0.711 0.000 1.035 161 A HN 0.642 nan 8.150 nan 0.000 0.491 162 P HA -0.092 nan 4.420 nan 0.000 0.255 162 P C -1.717 175.423 177.300 -0.267 0.000 1.141 162 P CA -0.112 62.521 63.100 -0.780 0.000 0.767 162 P CB 0.213 31.488 31.700 -0.708 0.000 0.726 163 P HA 0.039 nan 4.420 nan 0.000 0.226 163 P C 0.355 177.558 177.300 -0.162 0.000 1.161 163 P CA 0.934 63.980 63.100 -0.089 0.000 0.804 163 P CB 0.378 32.074 31.700 -0.006 0.000 0.829 164 I N -1.907 118.585 120.570 -0.130 0.000 2.509 164 I HA 0.629 4.798 4.170 -0.000 0.000 0.293 164 I C -1.215 174.824 176.117 -0.130 0.000 1.020 164 I CA -1.704 59.459 61.300 -0.230 0.000 1.088 164 I CB 2.085 39.998 38.000 -0.145 0.000 1.267 164 I HN -0.173 nan 8.210 nan 0.000 0.430 165 Y N 2.075 122.341 120.300 -0.057 0.000 2.534 165 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 165 Y C -0.385 175.482 175.900 -0.055 0.000 1.031 165 Y CA -1.423 56.647 58.100 -0.051 0.000 1.022 165 Y CB 0.607 39.034 38.460 -0.055 0.000 1.292 165 Y HN 0.548 nan 8.280 nan 0.000 0.459 166 N N 2.728 121.541 118.700 0.188 0.000 2.098 166 N HA -0.165 4.575 4.740 -0.000 0.000 0.268 166 N C 0.071 175.655 175.510 0.123 0.000 1.238 166 N CA 1.820 54.931 53.050 0.102 0.000 0.822 166 N CB 0.173 38.704 38.487 0.074 0.000 1.063 166 N HN 1.001 nan 8.380 nan 0.000 0.471 167 E N -0.394 119.815 120.200 0.014 0.000 2.735 167 E HA -0.280 4.070 4.350 -0.000 0.000 0.261 167 E C 0.888 177.487 176.600 -0.002 0.000 1.137 167 E CA 0.205 56.596 56.400 -0.016 0.000 0.754 167 E CB -1.129 28.579 29.700 0.013 0.000 1.352 167 E HN 0.611 nan 8.360 nan 0.000 0.430 168 I N 0.453 120.989 120.570 -0.056 0.000 3.010 168 I HA -0.082 4.088 4.170 -0.000 0.000 0.271 168 I C 0.839 176.844 176.117 -0.188 0.000 1.293 168 I CA 0.913 62.098 61.300 -0.191 0.000 1.452 168 I CB 0.108 37.657 38.000 -0.752 0.000 1.082 168 I HN 0.253 nan 8.210 nan 0.000 0.484 169 L N -2.270 118.833 121.223 -0.200 0.000 2.838 169 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 169 L C -1.778 174.945 176.870 -0.244 0.000 1.040 169 L CA -1.022 53.692 54.840 -0.211 0.000 0.906 169 L CB 1.613 43.519 42.059 -0.255 0.000 1.501 169 L HN -0.172 nan 8.230 nan 0.000 0.407 170 E N 1.062 121.150 120.200 -0.187 0.000 2.129 170 E HA 0.371 4.721 4.350 -0.000 0.000 0.268 170 E C -1.740 174.806 176.600 -0.089 0.000 0.900 170 E CA -0.508 55.806 56.400 -0.144 0.000 0.755 170 E CB 1.807 31.472 29.700 -0.060 0.000 1.117 170 E HN 0.456 nan 8.360 nan 0.000 0.410 171 Y N 2.318 122.603 120.300 -0.025 0.000 2.537 171 Y HA -0.046 4.504 4.550 -0.000 0.000 0.339 171 Y C 1.230 177.120 175.900 -0.018 0.000 1.066 171 Y CA -0.658 57.427 58.100 -0.025 0.000 1.357 171 Y CB 0.417 38.868 38.460 -0.015 0.000 1.175 171 Y HN 0.644 nan 8.280 nan 0.000 0.525 172 D N -0.340 120.145 120.400 0.141 0.000 2.392 172 D HA -0.189 4.451 4.640 -0.000 0.000 0.228 172 D C 0.808 177.142 176.300 0.057 0.000 1.003 172 D CA 0.756 54.799 54.000 0.073 0.000 0.917 172 D CB -0.096 40.734 40.800 0.050 0.000 0.890 172 D HN 0.616 nan 8.370 nan 0.000 0.532 173 D N -0.570 119.872 120.400 0.070 0.000 2.349 173 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 173 D C 1.425 177.749 176.300 0.039 0.000 1.063 173 D CA 0.313 54.330 54.000 0.028 0.000 0.847 173 D CB -0.312 40.477 40.800 -0.017 0.000 0.933 173 D HN 0.240 nan 8.370 nan 0.000 0.513 174 G N 0.158 109.002 108.800 0.074 0.000 2.255 174 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.239 174 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.239 174 G C -0.154 174.797 174.900 0.085 0.000 1.083 174 G CA 0.129 45.269 45.100 0.066 0.000 0.826 174 G HN 0.387 nan 8.290 nan 0.000 0.493 175 T N 1.166 115.814 114.554 0.157 0.000 2.797 175 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 175 T C -2.317 172.524 174.700 0.234 0.000 0.991 175 T CA -1.117 61.096 62.100 0.187 0.000 0.979 175 T CB 2.126 71.097 68.868 0.172 0.000 0.943 175 T HN 0.040 nan 8.240 nan 0.000 0.444 176 P HA 0.143 nan 4.420 nan 0.000 0.250 176 P C -0.116 177.248 177.300 0.107 0.000 1.198 176 P CA -0.110 63.049 63.100 0.098 0.000 1.118 176 P CB -0.243 31.503 31.700 0.076 0.000 1.208 177 A N 3.321 126.150 122.820 0.016 0.000 2.849 177 A HA 0.101 4.421 4.320 -0.000 0.000 0.246 177 A C 0.925 178.485 177.584 -0.040 0.000 1.820 177 A CA -0.048 51.920 52.037 -0.115 0.000 1.512 177 A CB -1.320 17.470 19.000 -0.349 0.000 0.884 177 A HN 0.484 nan 8.150 nan 0.000 0.626 178 T N -2.223 112.354 114.554 0.038 0.000 2.918 178 T HA 0.244 4.594 4.350 -0.000 0.000 0.302 178 T C 1.243 175.969 174.700 0.044 0.000 1.045 178 T CA -0.152 61.974 62.100 0.044 0.000 1.114 178 T CB 0.751 69.657 68.868 0.064 0.000 0.965 178 T HN 0.460 nan 8.240 nan 0.000 0.540 179 M N 2.178 121.798 119.600 0.034 0.000 2.103 179 M HA -0.239 4.241 4.480 -0.000 0.000 0.255 179 M C 2.290 178.603 176.300 0.022 0.000 1.074 179 M CA 2.741 58.050 55.300 0.016 0.000 1.090 179 M CB -0.677 31.937 32.600 0.023 0.000 1.325 179 M HN 0.938 nan 8.290 nan 0.000 0.403 180 S N -0.499 115.231 115.700 0.050 0.000 2.383 180 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 180 S C 1.696 176.422 174.600 0.210 0.000 1.026 180 S CA 1.371 59.631 58.200 0.099 0.000 0.981 180 S CB -0.624 62.671 63.200 0.159 0.000 0.818 180 S HN 0.668 nan 8.310 nan 0.000 0.472 181 Q N 1.695 121.601 119.800 0.177 0.000 2.096 181 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 181 Q C 1.853 178.022 176.000 0.281 0.000 0.982 181 Q CA 1.859 57.793 55.803 0.218 0.000 0.850 181 Q CB -0.716 28.162 28.738 0.233 0.000 0.901 181 Q HN 0.713 nan 8.270 nan 0.000 0.422 182 I N 0.244 120.955 120.570 0.236 0.000 2.058 182 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 182 I C 2.307 178.561 176.117 0.227 0.000 1.053 182 I CA 1.179 62.619 61.300 0.234 0.000 1.313 182 I CB -0.825 37.207 38.000 0.052 0.000 1.039 182 I HN 0.390 nan 8.210 nan 0.000 0.396 183 A N 0.712 123.625 122.820 0.155 0.000 1.915 183 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 183 A C 2.392 180.274 177.584 0.496 0.000 1.198 183 A CA 2.359 54.501 52.037 0.175 0.000 0.647 183 A CB -0.769 18.099 19.000 -0.220 0.000 0.825 183 A HN 0.388 nan 8.150 nan 0.000 0.456 184 K N -0.372 120.405 120.400 0.627 0.000 1.978 184 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 184 K C 1.589 178.422 176.600 0.390 0.000 1.049 184 K CA 2.129 58.695 56.287 0.465 0.000 0.939 184 K CB -0.647 31.971 32.500 0.197 0.000 0.721 184 K HN 0.497 nan 8.250 nan 0.000 0.441 185 D N 0.729 121.293 120.400 0.273 0.000 2.116 185 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 185 D C 1.973 178.414 176.300 0.235 0.000 0.998 185 D CA 1.107 55.223 54.000 0.193 0.000 0.836 185 D CB -0.475 40.368 40.800 0.072 0.000 0.951 185 D HN 0.088 nan 8.370 nan 0.000 0.449 186 V N 0.634 120.699 119.914 0.253 0.000 2.343 186 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 186 V C 2.546 178.811 176.094 0.287 0.000 1.051 186 V CA 1.596 64.059 62.300 0.271 0.000 1.036 186 V CB -0.370 31.585 31.823 0.220 0.000 0.654 186 V HN 0.284 nan 8.190 nan 0.000 0.451 187 C N -0.473 118.989 119.300 0.270 0.000 2.425 187 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 187 C C 2.815 177.807 174.990 0.004 0.000 1.280 187 C CA 1.815 60.919 59.018 0.143 0.000 1.744 187 C CB -1.372 26.514 27.740 0.244 0.000 1.989 187 C HN 0.677 nan 8.230 nan 0.000 0.491 188 T N 0.593 115.226 114.554 0.132 0.000 2.746 188 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 188 T C 1.451 176.182 174.700 0.051 0.000 1.039 188 T CA 1.657 63.805 62.100 0.080 0.000 1.142 188 T CB -0.399 68.600 68.868 0.220 0.000 0.866 188 T HN 0.584 nan 8.240 nan 0.000 0.444 189 F N 1.667 121.625 119.950 0.014 0.000 2.146 189 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 189 F C 1.871 177.725 175.800 0.090 0.000 1.096 189 F CA 0.935 58.970 58.000 0.058 0.000 1.275 189 F CB -0.498 38.563 39.000 0.102 0.000 1.008 189 F HN 0.045 nan 8.300 nan 0.000 0.480 190 L N 0.087 121.290 121.223 -0.033 0.000 2.127 190 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 190 L C 2.622 179.332 176.870 -0.267 0.000 1.089 190 L CA 1.451 56.171 54.840 -0.200 0.000 0.757 190 L CB -0.707 41.313 42.059 -0.066 0.000 0.899 190 L HN 0.159 nan 8.230 nan 0.000 0.434 191 R N 0.095 120.446 120.500 -0.248 0.000 2.070 191 R HA -0.250 4.090 4.340 -0.000 0.000 0.233 191 R C 2.081 178.208 176.300 -0.289 0.000 1.137 191 R CA 1.962 57.882 56.100 -0.301 0.000 0.945 191 R CB -1.226 28.794 30.300 -0.467 0.000 0.845 191 R HN 0.403 nan 8.270 nan 0.000 0.430 192 W N 0.884 121.910 121.300 -0.457 0.000 2.335 192 W HA -0.139 4.521 4.660 -0.000 0.000 0.311 192 W C 2.020 178.267 176.519 -0.453 0.000 1.213 192 W CA 2.680 59.775 57.345 -0.418 0.000 1.274 192 W CB -0.672 28.557 29.460 -0.385 0.000 1.148 192 W HN 0.252 nan 8.180 nan 0.000 0.498 193 A N 0.782 123.267 122.820 -0.558 0.000 1.908 193 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 193 A C 2.089 179.201 177.584 -0.788 0.000 1.181 193 A CA 2.623 54.167 52.037 -0.821 0.000 0.627 193 A CB -1.592 16.989 19.000 -0.699 0.000 0.818 193 A HN 0.499 nan 8.150 nan 0.000 0.445 194 A N -0.338 122.120 122.820 -0.603 0.000 2.067 194 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 194 A C 0.778 178.078 177.584 -0.473 0.000 1.158 194 A CA 1.406 53.106 52.037 -0.562 0.000 0.661 194 A CB -0.340 18.474 19.000 -0.310 0.000 0.801 194 A HN 0.820 nan 8.150 nan 0.000 0.452 195 E N -2.944 116.976 120.200 -0.467 0.000 2.665 195 E HA 0.209 4.559 4.350 -0.000 0.000 0.396 195 E C -2.655 173.729 176.600 -0.359 0.000 1.050 195 E CA -1.355 54.843 56.400 -0.336 0.000 0.731 195 E CB 0.011 29.616 29.700 -0.157 0.000 1.568 195 E HN 0.020 nan 8.360 nan 0.000 0.385 196 P HA -0.270 nan 4.420 nan 0.000 0.220 196 P C 1.153 178.365 177.300 -0.146 0.000 1.144 196 P CA 1.306 64.070 63.100 -0.560 0.000 0.800 196 P CB 0.171 31.497 31.700 -0.623 0.000 0.772 197 E N -1.207 118.924 120.200 -0.115 0.000 2.418 197 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 197 E C 1.680 178.292 176.600 0.019 0.000 1.026 197 E CA 0.625 57.005 56.400 -0.034 0.000 0.862 197 E CB -1.266 28.400 29.700 -0.057 0.000 0.799 197 E HN 0.399 nan 8.360 nan 0.000 0.518 198 H N 2.476 121.511 119.070 -0.058 0.000 2.315 198 H HA -0.239 4.317 4.556 -0.000 0.000 0.284 198 H C 0.980 176.325 175.328 0.028 0.000 1.102 198 H CA 2.909 58.944 56.048 -0.020 0.000 1.159 198 H CB -0.117 29.630 29.762 -0.025 0.000 1.382 198 H HN 0.183 nan 8.280 nan 0.000 0.542 199 D N 0.156 120.726 120.400 0.283 0.000 2.087 199 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 199 D C 2.440 178.785 176.300 0.075 0.000 0.993 199 D CA 1.549 55.674 54.000 0.208 0.000 0.828 199 D CB -0.740 40.218 40.800 0.263 0.000 0.968 199 D HN 0.552 nan 8.370 nan 0.000 0.448 200 Q N 0.320 120.162 119.800 0.071 0.000 2.135 200 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 200 Q C 2.232 178.230 176.000 -0.004 0.000 0.981 200 Q CA 1.219 57.041 55.803 0.032 0.000 0.856 200 Q CB 0.082 28.840 28.738 0.032 0.000 0.902 200 Q HN 0.104 nan 8.270 nan 0.000 0.425 201 R N 0.571 121.053 120.500 -0.029 0.000 2.083 201 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 201 R C 2.025 178.284 176.300 -0.068 0.000 1.137 201 R CA 1.881 57.946 56.100 -0.059 0.000 0.951 201 R CB -0.067 30.178 30.300 -0.093 0.000 0.851 201 R HN 0.252 nan 8.270 nan 0.000 0.434 202 K N -0.105 120.238 120.400 -0.096 0.000 2.057 202 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 202 K C 2.284 178.866 176.600 -0.030 0.000 1.050 202 K CA 1.089 57.329 56.287 -0.078 0.000 0.935 202 K CB -0.246 32.193 32.500 -0.102 0.000 0.715 202 K HN 0.149 nan 8.250 nan 0.000 0.439 203 R N 0.974 121.468 120.500 -0.012 0.000 2.105 203 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 203 R C 2.183 178.480 176.300 -0.005 0.000 1.135 203 R CA 1.352 57.452 56.100 0.001 0.000 0.967 203 R CB -0.055 30.252 30.300 0.012 0.000 0.861 203 R HN 0.200 nan 8.270 nan 0.000 0.442 204 M N -0.920 118.674 119.600 -0.011 0.000 2.099 204 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 204 M C 2.326 178.617 176.300 -0.014 0.000 1.067 204 M CA 1.680 56.973 55.300 -0.012 0.000 1.124 204 M CB -0.435 32.156 32.600 -0.015 0.000 1.353 204 M HN 0.354 nan 8.290 nan 0.000 0.410 205 G N 0.911 109.698 108.800 -0.022 0.000 2.505 205 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 205 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 205 G C 1.399 176.291 174.900 -0.013 0.000 1.145 205 G CA 1.113 46.200 45.100 -0.021 0.000 0.761 205 G HN 0.342 nan 8.290 nan 0.000 0.571 206 L N 0.779 121.996 121.223 -0.010 0.000 1.955 206 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 206 L C 2.828 179.695 176.870 -0.004 0.000 1.072 206 L CA 2.440 57.277 54.840 -0.005 0.000 0.755 206 L CB -0.695 41.363 42.059 -0.001 0.000 0.888 206 L HN 0.196 nan 8.230 nan 0.000 0.432 207 K N -0.985 119.413 120.400 -0.003 0.000 2.044 207 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 207 K C 2.146 178.744 176.600 -0.003 0.000 1.049 207 K CA 1.913 58.199 56.287 -0.002 0.000 0.927 207 K CB -0.543 31.956 32.500 -0.002 0.000 0.713 207 K HN 0.416 nan 8.250 nan 0.000 0.443 208 M N 1.568 121.165 119.600 -0.005 0.000 2.073 208 M HA -0.205 4.275 4.480 -0.000 0.000 0.258 208 M C 1.983 178.280 176.300 -0.005 0.000 1.070 208 M CA 1.739 57.036 55.300 -0.006 0.000 1.103 208 M CB -0.617 31.977 32.600 -0.009 0.000 1.321 208 M HN 0.189 nan 8.290 nan 0.000 0.405 209 L N -0.021 121.198 121.223 -0.006 0.000 1.989 209 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 209 L C 2.612 179.480 176.870 -0.003 0.000 1.071 209 L CA 1.305 56.142 54.840 -0.005 0.000 0.749 209 L CB -0.857 41.198 42.059 -0.006 0.000 0.890 209 L HN 0.357 nan 8.230 nan 0.000 0.431 210 L N -0.608 120.614 121.223 -0.002 0.000 1.978 210 L HA -0.312 4.028 4.340 -0.000 0.000 0.218 210 L C 2.603 179.473 176.870 0.001 0.000 1.075 210 L CA 1.334 56.174 54.840 -0.001 0.000 0.767 210 L CB -0.565 41.493 42.059 -0.000 0.000 0.890 210 L HN 0.258 nan 8.230 nan 0.000 0.434 211 I N -0.652 119.919 120.570 0.002 0.000 2.179 211 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 211 I C 2.844 178.966 176.117 0.007 0.000 1.088 211 I CA 1.601 62.904 61.300 0.005 0.000 1.357 211 I CB -1.195 36.808 38.000 0.004 0.000 1.051 211 I HN 0.285 nan 8.210 nan 0.000 0.409 212 S N 0.638 116.340 115.700 0.004 0.000 2.359 212 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 212 S C 2.238 176.842 174.600 0.006 0.000 1.039 212 S CA 1.926 60.129 58.200 0.005 0.000 1.042 212 S CB -0.248 62.952 63.200 -0.000 0.000 0.915 212 S HN 0.501 nan 8.310 nan 0.000 0.439 213 A N 1.243 124.064 122.820 0.002 0.000 1.902 213 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 213 A C 2.188 179.778 177.584 0.010 0.000 1.181 213 A CA 1.774 53.812 52.037 0.002 0.000 0.623 213 A CB -0.924 18.075 19.000 -0.003 0.000 0.818 213 A HN 0.602 nan 8.150 nan 0.000 0.443 214 L N -0.891 120.339 121.223 0.011 0.000 1.994 214 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 214 L C 2.213 179.100 176.870 0.028 0.000 1.071 214 L CA 2.101 56.950 54.840 0.016 0.000 0.745 214 L CB -0.723 41.342 42.059 0.011 0.000 0.892 214 L HN 0.288 nan 8.230 nan 0.000 0.431 215 L N -0.671 120.568 121.223 0.027 0.000 2.046 215 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 215 L C 2.381 179.282 176.870 0.052 0.000 1.077 215 L CA 2.392 57.254 54.840 0.037 0.000 0.747 215 L CB -1.096 40.980 42.059 0.028 0.000 0.896 215 L HN 0.387 nan 8.230 nan 0.000 0.432 216 T N -1.033 113.548 114.554 0.045 0.000 2.643 216 T HA -0.177 4.173 4.350 -0.000 0.000 0.264 216 T C 1.981 176.741 174.700 0.099 0.000 1.045 216 T CA 1.705 63.840 62.100 0.059 0.000 1.155 216 T CB -0.374 68.510 68.868 0.026 0.000 0.863 216 T HN 0.397 nan 8.240 nan 0.000 0.420 217 S N 1.596 117.344 115.700 0.080 0.000 2.368 217 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 217 S C 2.054 176.759 174.600 0.174 0.000 1.044 217 S CA 1.262 59.532 58.200 0.117 0.000 1.062 217 S CB -0.779 62.462 63.200 0.068 0.000 0.931 217 S HN 0.334 nan 8.310 nan 0.000 0.440 218 L N 0.856 122.153 121.223 0.123 0.000 1.990 218 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 218 L C 2.343 179.320 176.870 0.178 0.000 1.072 218 L CA 1.396 56.318 54.840 0.137 0.000 0.755 218 L CB -0.664 41.447 42.059 0.086 0.000 0.889 218 L HN 0.297 nan 8.230 nan 0.000 0.432 219 L N -1.802 119.507 121.223 0.143 0.000 2.265 219 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 219 L C 2.434 179.395 176.870 0.151 0.000 1.117 219 L CA 1.002 55.919 54.840 0.128 0.000 0.782 219 L CB -0.502 41.617 42.059 0.101 0.000 0.914 219 L HN 0.256 nan 8.230 nan 0.000 0.441 220 Y N -0.899 119.447 120.300 0.077 0.000 2.220 220 Y HA -0.330 4.220 4.550 -0.000 0.000 0.291 220 Y C 2.651 178.604 175.900 0.088 0.000 1.129 220 Y CA 1.461 59.598 58.100 0.061 0.000 1.161 220 Y CB -0.140 38.352 38.460 0.053 0.000 0.997 220 Y HN 0.125 nan 8.280 nan 0.000 0.522 221 Y N 0.428 120.733 120.300 0.008 0.000 2.181 221 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 221 Y C 2.136 178.020 175.900 -0.026 0.000 1.146 221 Y CA 1.966 60.042 58.100 -0.040 0.000 1.164 221 Y CB -0.459 38.013 38.460 0.021 0.000 0.982 221 Y HN 0.151 nan 8.280 nan 0.000 0.515 222 M N -0.087 119.465 119.600 -0.080 0.000 2.117 222 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 222 M C 2.363 178.619 176.300 -0.073 0.000 1.065 222 M CA 1.730 56.978 55.300 -0.086 0.000 1.114 222 M CB -0.386 32.245 32.600 0.052 0.000 1.361 222 M HN 0.052 nan 8.290 nan 0.000 0.408 223 K N 0.813 121.171 120.400 -0.071 0.000 2.032 223 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 223 K C 1.981 178.554 176.600 -0.046 0.000 1.048 223 K CA 1.584 57.859 56.287 -0.019 0.000 0.927 223 K CB -0.205 32.240 32.500 -0.091 0.000 0.712 223 K HN 0.236 nan 8.250 nan 0.000 0.441 224 R N -0.193 120.130 120.500 -0.294 0.000 2.073 224 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 224 R C 2.386 178.591 176.300 -0.158 0.000 1.134 224 R CA 1.699 57.632 56.100 -0.278 0.000 0.952 224 R CB -1.220 28.814 30.300 -0.443 0.000 0.850 224 R HN 0.503 nan 8.270 nan 0.000 0.433 225 H N 1.415 120.244 119.070 -0.402 0.000 2.353 225 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 225 H C 1.791 177.021 175.328 -0.163 0.000 1.103 225 H CA 1.792 57.617 56.048 -0.372 0.000 1.293 225 H CB 0.255 29.670 29.762 -0.578 0.000 1.372 225 H HN -0.109 nan 8.280 nan 0.000 0.501 226 K N -0.273 120.030 120.400 -0.161 0.000 2.007 226 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 226 K C 2.197 178.689 176.600 -0.179 0.000 1.047 226 K CA 1.236 57.404 56.287 -0.200 0.000 0.937 226 K CB -0.921 31.532 32.500 -0.079 0.000 0.718 226 K HN 0.404 nan 8.250 nan 0.000 0.438 227 W N 2.448 123.642 121.300 -0.177 0.000 2.364 227 W HA -0.203 4.457 4.660 -0.000 0.000 0.281 227 W C 2.440 178.876 176.519 -0.138 0.000 1.219 227 W CA 1.857 59.120 57.345 -0.138 0.000 1.220 227 W CB -0.819 28.570 29.460 -0.117 0.000 1.127 227 W HN 0.227 nan 8.180 nan 0.000 0.556 228 S N 0.052 115.766 115.700 0.022 0.000 2.393 228 S HA -0.344 4.126 4.470 -0.000 0.000 0.234 228 S C 1.813 176.389 174.600 -0.040 0.000 1.064 228 S CA 2.087 60.273 58.200 -0.024 0.000 1.088 228 S CB -1.388 61.758 63.200 -0.089 0.000 0.939 228 S HN 0.119 nan 8.310 nan 0.000 0.448 229 V N 1.892 121.743 119.914 -0.105 0.000 2.363 229 V HA -0.212 3.908 4.120 -0.000 0.000 0.254 229 V C 2.511 178.560 176.094 -0.075 0.000 1.074 229 V CA 2.288 64.522 62.300 -0.109 0.000 1.069 229 V CB -0.795 30.931 31.823 -0.163 0.000 0.659 229 V HN 0.509 nan 8.190 nan 0.000 0.455 230 L N -1.525 119.662 121.223 -0.060 0.000 2.200 230 L HA 0.027 4.367 4.340 -0.000 0.000 0.200 230 L C 2.610 179.512 176.870 0.053 0.000 1.072 230 L CA 0.715 55.546 54.840 -0.015 0.000 0.787 230 L CB -0.544 41.502 42.059 -0.022 0.000 0.957 230 L HN 0.101 nan 8.230 nan 0.000 0.459 231 K N 0.478 120.940 120.400 0.103 0.000 2.089 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 231 K C 2.131 178.758 176.600 0.045 0.000 1.048 231 K CA 2.058 58.398 56.287 0.089 0.000 0.926 231 K CB -0.483 32.070 32.500 0.089 0.000 0.714 231 K HN 0.438 nan 8.250 nan 0.000 0.448 232 S N -0.066 115.649 115.700 0.025 0.000 2.517 232 S HA 0.028 4.498 4.470 -0.000 0.000 0.214 232 S C 0.896 175.501 174.600 0.009 0.000 0.991 232 S CA -0.438 57.771 58.200 0.015 0.000 0.906 232 S CB 0.115 63.320 63.200 0.008 0.000 0.789 232 S HN 0.191 nan 8.310 nan 0.000 0.513 233 R N 2.269 122.771 120.500 0.004 0.000 2.538 233 R HA 0.010 4.350 4.340 -0.000 0.000 0.273 233 R C -0.916 175.387 176.300 0.005 0.000 0.967 233 R CA 0.771 56.869 56.100 -0.003 0.000 1.101 233 R CB 0.247 30.541 30.300 -0.009 0.000 0.908 233 R HN 0.340 nan 8.270 nan 0.000 0.411 234 K N 5.787 126.189 120.400 0.004 0.000 2.378 234 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 234 K C -0.416 176.190 176.600 0.010 0.000 0.931 234 K CA -0.758 55.535 56.287 0.009 0.000 0.794 234 K CB 2.101 34.606 32.500 0.009 0.000 1.181 234 K HN 0.581 nan 8.250 nan 0.000 0.425 235 M N -0.350 119.260 119.600 0.016 0.000 2.755 235 M HA 0.895 5.375 4.480 -0.000 0.000 0.298 235 M C -1.475 174.847 176.300 0.037 0.000 1.251 235 M CA -0.954 54.360 55.300 0.023 0.000 0.817 235 M CB 2.398 35.011 32.600 0.021 0.000 1.760 235 M HN 0.627 nan 8.290 nan 0.000 0.473 236 A N 0.870 123.723 122.820 0.055 0.000 2.604 236 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 236 A C -2.470 175.202 177.584 0.147 0.000 1.067 236 A CA -0.515 51.570 52.037 0.080 0.000 0.683 236 A CB 1.496 20.525 19.000 0.049 0.000 1.281 236 A HN 0.857 nan 8.150 nan 0.000 0.407 237 Y N 2.111 122.409 120.300 -0.002 0.000 2.369 237 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 237 Y C 0.145 176.043 175.900 -0.002 0.000 0.961 237 Y CA -1.152 56.946 58.100 -0.002 0.000 1.186 237 Y CB 0.940 39.399 38.460 -0.001 0.000 1.139 237 Y HN 0.568 nan 8.280 nan 0.000 0.494 238 R N 7.557 127.955 120.500 -0.170 0.000 2.983 238 R HA 0.262 4.602 4.340 -0.000 0.000 0.300 238 R C -2.469 173.646 176.300 -0.308 0.000 1.367 238 R CA -1.446 54.506 56.100 -0.247 0.000 1.564 238 R CB 0.259 30.505 30.300 -0.090 0.000 1.314 238 R HN 0.605 nan 8.270 nan 0.000 0.622 239 P HA 0.159 nan 4.420 nan 0.000 0.270 239 P C -2.032 175.156 177.300 -0.186 0.000 1.223 239 P CA -0.875 62.017 63.100 -0.346 0.000 0.785 239 P CB 0.667 32.091 31.700 -0.460 0.000 0.923 240 P HA -0.155 nan 4.420 nan 0.000 0.215 240 P C 0.202 177.459 177.300 -0.070 0.000 1.157 240 P CA 1.081 64.141 63.100 -0.066 0.000 0.874 240 P CB -0.155 31.522 31.700 -0.038 0.000 0.790 241 K N 0.000 120.356 120.400 -0.073 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.249 56.287 -0.062 0.000 0.838 241 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543