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 1gg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.565 176.094 -0.881 0.000 1.182 1 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 1 V CB 0.000 31.631 31.823 -0.321 0.000 1.184 2 G N -0.110 107.635 108.800 -1.759 0.000 2.643 2 G HA2 0.620 4.441 3.960 -0.233 0.000 0.305 2 G HA3 0.620 4.441 3.960 -0.233 0.000 0.305 2 G C -0.267 173.747 174.900 -1.476 0.000 1.387 2 G CA -0.269 43.880 45.100 -1.585 0.000 0.982 2 G HN 0.711 nan 8.290 nan 0.000 0.501 3 R N 0.540 120.532 120.500 -0.847 0.000 2.250 3 R HA 0.180 4.380 4.340 -0.233 0.000 0.194 3 R C 0.768 176.928 176.300 -0.233 0.000 0.927 3 R CA 0.283 55.981 56.100 -0.671 0.000 1.052 3 R CB 0.386 30.459 30.300 -0.379 0.000 1.055 3 R HN 0.495 nan 8.270 nan 0.000 0.537 4 R N 0.401 120.869 120.500 -0.052 0.000 2.474 4 R HA 0.668 4.868 4.340 -0.233 0.000 0.295 4 R C -0.736 175.758 176.300 0.324 0.000 0.980 4 R CA -0.434 55.761 56.100 0.158 0.000 0.934 4 R CB 2.026 32.359 30.300 0.056 0.000 1.101 4 R HN -0.041 nan 8.270 nan 0.000 0.469 5 A N 2.722 125.677 122.820 0.225 0.000 2.449 5 A HA 0.581 4.761 4.320 -0.233 0.000 0.302 5 A C -1.632 175.938 177.584 -0.024 0.000 1.048 5 A CA -0.684 51.386 52.037 0.055 0.000 0.708 5 A CB 1.651 20.526 19.000 -0.208 0.000 1.274 5 A HN 0.543 nan 8.150 nan 0.000 0.410 6 L N 2.458 123.646 121.223 -0.059 0.000 2.362 6 L HA 0.811 5.011 4.340 -0.233 0.000 0.275 6 L C -1.330 175.421 176.870 -0.198 0.000 0.998 6 L CA -0.321 54.463 54.840 -0.094 0.000 0.820 6 L CB 1.289 43.321 42.059 -0.043 0.000 1.270 6 L HN 0.570 nan 8.230 nan 0.000 0.415 7 I N 5.626 126.073 120.570 -0.204 0.000 2.389 7 I HA 0.426 4.456 4.170 -0.233 0.000 0.288 7 I C -0.809 175.139 176.117 -0.281 0.000 0.999 7 I CA -0.875 60.279 61.300 -0.244 0.000 1.129 7 I CB 1.862 39.751 38.000 -0.186 0.000 1.288 7 I HN 0.241 nan 8.210 nan 0.000 0.444 8 V N 6.910 126.593 119.914 -0.384 0.000 2.333 8 V HA 0.338 4.318 4.120 -0.233 0.000 0.274 8 V C -0.224 175.742 176.094 -0.212 0.000 1.028 8 V CA -0.586 61.460 62.300 -0.424 0.000 0.851 8 V CB 1.432 32.836 31.823 -0.698 0.000 1.000 8 V HN 0.443 nan 8.190 nan 0.000 0.456 9 L N 5.030 126.157 121.223 -0.159 0.000 2.309 9 L HA 0.864 5.064 4.340 -0.233 0.000 0.282 9 L C 0.331 177.217 176.870 0.025 0.000 1.036 9 L CA -0.140 54.686 54.840 -0.023 0.000 0.806 9 L CB 1.531 43.586 42.059 -0.006 0.000 1.220 9 L HN 0.667 nan 8.230 nan 0.000 0.429 10 A N 4.845 127.750 122.820 0.141 0.000 3.105 10 A HA 0.541 4.721 4.320 -0.233 0.000 0.336 10 A C -0.924 176.879 177.584 0.365 0.000 1.042 10 A CA -0.334 51.822 52.037 0.198 0.000 0.851 10 A CB -0.531 18.505 19.000 0.059 0.000 1.068 10 A HN 0.788 nan 8.150 nan 0.000 0.477 11 H N 0.309 119.554 119.070 0.291 0.000 3.038 11 H HA 0.294 4.708 4.556 -0.237 0.000 0.362 11 H C 0.688 175.853 175.328 -0.271 0.000 1.167 11 H CA 0.290 56.359 56.048 0.034 0.000 1.197 11 H CB 2.437 32.223 29.762 0.041 0.000 1.840 11 H HN 0.404 nan 8.280 nan 0.000 0.540 12 S N 2.209 117.478 115.700 -0.719 0.000 2.446 12 S HA 0.037 4.367 4.470 -0.233 0.000 0.225 12 S C 0.167 174.708 174.600 -0.098 0.000 1.016 12 S CA 0.074 57.873 58.200 -0.669 0.000 0.943 12 S CB 0.325 62.934 63.200 -0.986 0.000 0.786 12 S HN 0.489 nan 8.310 nan 0.000 0.508 13 E N 1.973 122.272 120.200 0.165 0.000 2.227 13 E HA 0.307 4.517 4.350 -0.233 0.000 0.282 13 E C 0.338 176.844 176.600 -0.157 0.000 1.015 13 E CA -0.558 55.839 56.400 -0.006 0.000 0.823 13 E CB 0.744 30.465 29.700 0.035 0.000 1.081 13 E HN 0.296 nan 8.360 nan 0.000 0.396 14 R N 0.870 121.172 120.500 -0.329 0.000 2.299 14 R HA -0.007 4.193 4.340 -0.233 0.000 0.197 14 R C 1.293 177.330 176.300 -0.439 0.000 0.971 14 R CA 0.511 56.133 56.100 -0.796 0.000 1.030 14 R CB -0.901 28.802 30.300 -0.995 0.000 0.932 14 R HN 0.494 nan 8.270 nan 0.000 0.477 15 T N -1.905 112.516 114.554 -0.222 0.000 3.086 15 T HA 0.082 4.292 4.350 -0.233 0.000 0.250 15 T C 0.890 175.546 174.700 -0.074 0.000 1.074 15 T CA -0.177 61.855 62.100 -0.113 0.000 0.988 15 T CB 0.014 68.834 68.868 -0.080 0.000 0.988 15 T HN 0.190 nan 8.240 nan 0.000 0.530 16 S N 0.322 115.935 115.700 -0.145 0.000 2.645 16 S HA 0.452 4.782 4.470 -0.233 0.000 0.266 16 S C 0.625 175.187 174.600 -0.063 0.000 1.258 16 S CA -0.850 57.234 58.200 -0.193 0.000 0.990 16 S CB 0.465 63.231 63.200 -0.724 0.000 0.967 16 S HN 0.099 nan 8.310 nan 0.000 0.556 17 F N 1.551 121.403 119.950 -0.164 0.000 2.234 17 F HA 0.002 4.389 4.527 -0.234 0.000 0.299 17 F C 2.073 177.802 175.800 -0.118 0.000 1.087 17 F CA 1.224 59.159 58.000 -0.109 0.000 1.340 17 F CB -0.635 38.303 39.000 -0.104 0.000 1.031 17 F HN 0.620 nan 8.300 nan 0.000 0.500 18 N N -0.630 117.959 118.700 -0.185 0.000 2.084 18 N HA -0.267 4.333 4.740 -0.233 0.000 0.190 18 N C 1.895 177.285 175.510 -0.200 0.000 1.030 18 N CA 1.619 54.544 53.050 -0.208 0.000 0.849 18 N CB -0.758 37.671 38.487 -0.097 0.000 1.012 18 N HN 0.383 nan 8.380 nan 0.000 0.423 19 Y N 1.805 121.944 120.300 -0.268 0.000 2.181 19 Y HA -0.168 4.243 4.550 -0.231 0.000 0.288 19 Y C 2.400 178.186 175.900 -0.190 0.000 1.146 19 Y CA 1.633 59.623 58.100 -0.184 0.000 1.164 19 Y CB -0.379 37.984 38.460 -0.161 0.000 0.982 19 Y HN 0.062 nan 8.280 nan 0.000 0.515 20 A N -0.067 122.677 122.820 -0.126 0.000 1.902 20 A HA -0.204 3.977 4.320 -0.233 0.000 0.217 20 A C 2.226 179.610 177.584 -0.333 0.000 1.181 20 A CA 1.862 53.776 52.037 -0.204 0.000 0.623 20 A CB -0.659 18.216 19.000 -0.208 0.000 0.818 20 A HN 0.479 nan 8.150 nan 0.000 0.443 21 M N -0.461 118.846 119.600 -0.488 0.000 2.159 21 M HA -0.110 4.231 4.480 -0.233 0.000 0.263 21 M C 2.145 178.386 176.300 -0.097 0.000 1.063 21 M CA 1.548 56.641 55.300 -0.346 0.000 1.110 21 M CB -0.779 31.519 32.600 -0.503 0.000 1.374 21 M HN 0.464 nan 8.290 nan 0.000 0.411 22 K N 0.480 120.750 120.400 -0.216 0.000 2.103 22 K HA -0.143 4.037 4.320 -0.233 0.000 0.204 22 K C 1.585 178.025 176.600 -0.267 0.000 1.052 22 K CA 1.138 57.294 56.287 -0.218 0.000 0.945 22 K CB 0.089 32.395 32.500 -0.323 0.000 0.722 22 K HN 0.197 nan 8.250 nan 0.000 0.443 23 E N 0.656 120.653 120.200 -0.338 0.000 2.072 23 E HA -0.091 4.119 4.350 -0.233 0.000 0.191 23 E C 1.952 178.442 176.600 -0.183 0.000 0.985 23 E CA 1.064 57.301 56.400 -0.271 0.000 0.801 23 E CB -0.306 29.250 29.700 -0.240 0.000 0.750 23 E HN 0.370 nan 8.360 nan 0.000 0.452 24 A N 1.696 124.426 122.820 -0.150 0.000 1.858 24 A HA -0.138 4.042 4.320 -0.233 0.000 0.216 24 A C 2.463 179.906 177.584 -0.236 0.000 1.190 24 A CA 2.398 54.355 52.037 -0.132 0.000 0.617 24 A CB -0.838 18.137 19.000 -0.042 0.000 0.827 24 A HN 0.271 nan 8.150 nan 0.000 0.443 25 A N -0.099 122.555 122.820 -0.278 0.000 1.873 25 A HA 0.023 4.203 4.320 -0.233 0.000 0.218 25 A C 2.559 179.923 177.584 -0.367 0.000 1.193 25 A CA 2.782 54.541 52.037 -0.464 0.000 0.629 25 A CB -1.251 17.581 19.000 -0.280 0.000 0.826 25 A HN 1.189 nan 8.150 nan 0.000 0.447 26 A N -0.285 122.379 122.820 -0.261 0.000 1.851 26 A HA 0.102 4.282 4.320 -0.233 0.000 0.216 26 A C 2.596 180.067 177.584 -0.188 0.000 1.195 26 A CA 2.691 54.598 52.037 -0.216 0.000 0.622 26 A CB -1.345 17.548 19.000 -0.177 0.000 0.831 26 A HN 1.261 nan 8.150 nan 0.000 0.444 27 A N -0.140 122.582 122.820 -0.163 0.000 1.859 27 A HA 0.009 4.189 4.320 -0.233 0.000 0.217 27 A C 2.587 180.089 177.584 -0.137 0.000 1.198 27 A CA 2.991 54.954 52.037 -0.124 0.000 0.629 27 A CB -1.364 17.574 19.000 -0.104 0.000 0.830 27 A HN 1.289 nan 8.150 nan 0.000 0.446 28 A N -0.716 121.988 122.820 -0.193 0.000 1.873 28 A HA -0.117 4.064 4.320 -0.233 0.000 0.218 28 A C 2.046 179.512 177.584 -0.197 0.000 1.193 28 A CA 1.973 53.887 52.037 -0.205 0.000 0.629 28 A CB -0.644 18.174 19.000 -0.303 0.000 0.826 28 A HN 0.420 nan 8.150 nan 0.000 0.447 29 L N -0.213 120.826 121.223 -0.307 0.000 2.046 29 L HA -0.153 4.047 4.340 -0.233 0.000 0.208 29 L C 2.351 179.209 176.870 -0.020 0.000 1.077 29 L CA 2.111 56.738 54.840 -0.355 0.000 0.747 29 L CB -1.369 40.283 42.059 -0.678 0.000 0.896 29 L HN 0.442 nan 8.230 nan 0.000 0.432 30 K N -0.163 120.209 120.400 -0.047 0.000 2.057 30 K HA -0.189 3.992 4.320 -0.233 0.000 0.207 30 K C 2.055 178.673 176.600 0.030 0.000 1.049 30 K CA 1.220 57.517 56.287 0.016 0.000 0.931 30 K CB -0.117 32.369 32.500 -0.023 0.000 0.714 30 K HN 0.282 nan 8.250 nan 0.000 0.440 31 K N 0.658 121.058 120.400 0.001 0.000 2.147 31 K HA -0.077 4.103 4.320 -0.233 0.000 0.205 31 K C 1.550 178.171 176.600 0.036 0.000 1.049 31 K CA 0.878 57.169 56.287 0.006 0.000 0.936 31 K CB 0.141 32.632 32.500 -0.016 0.000 0.722 31 K HN -0.057 nan 8.250 nan 0.000 0.446 32 K N -0.331 120.123 120.400 0.089 0.000 2.417 32 K HA 0.058 4.238 4.320 -0.233 0.000 0.196 32 K C 0.677 177.352 176.600 0.126 0.000 1.023 32 K CA 0.568 56.935 56.287 0.133 0.000 1.122 32 K CB 0.955 33.589 32.500 0.223 0.000 0.850 32 K HN 0.396 nan 8.250 nan 0.000 0.521 33 G N 0.949 109.814 108.800 0.109 0.000 2.131 33 G HA2 -0.201 3.619 3.960 -0.233 0.000 0.223 33 G HA3 -0.201 3.619 3.960 -0.233 0.000 0.223 33 G C -0.474 174.441 174.900 0.026 0.000 0.990 33 G CA -0.260 44.856 45.100 0.028 0.000 0.671 33 G HN 0.160 nan 8.290 nan 0.000 0.521 34 W N 0.612 121.854 121.300 -0.097 0.000 2.303 34 W HA 0.650 5.171 4.660 -0.231 0.000 0.334 34 W C 0.724 177.189 176.519 -0.092 0.000 1.197 34 W CA -0.735 56.544 57.345 -0.110 0.000 1.262 34 W CB 0.644 30.031 29.460 -0.123 0.000 1.153 34 W HN 0.123 nan 8.180 nan 0.000 0.596 35 E N 0.942 121.250 120.200 0.180 0.000 2.194 35 E HA 0.333 4.543 4.350 -0.233 0.000 0.284 35 E C -1.050 175.608 176.600 0.096 0.000 1.035 35 E CA -0.376 56.077 56.400 0.087 0.000 0.836 35 E CB 0.985 30.711 29.700 0.043 0.000 1.070 35 E HN 0.086 nan 8.360 nan 0.000 0.401 36 V N 4.777 124.713 119.914 0.037 0.000 2.378 36 V HA 0.273 4.253 4.120 -0.233 0.000 0.288 36 V C -0.089 175.990 176.094 -0.025 0.000 1.016 36 V CA -0.781 61.511 62.300 -0.014 0.000 0.840 36 V CB 1.445 33.225 31.823 -0.072 0.000 0.994 36 V HN 0.390 nan 8.190 nan 0.000 0.431 37 V N 4.439 124.338 119.914 -0.024 0.000 2.732 37 V HA 0.585 4.565 4.120 -0.233 0.000 0.310 37 V C -0.155 175.909 176.094 -0.051 0.000 1.053 37 V CA -0.590 61.699 62.300 -0.019 0.000 0.957 37 V CB 2.183 34.011 31.823 0.008 0.000 1.018 37 V HN 0.952 nan 8.190 nan 0.000 0.452 38 E N 0.843 121.016 120.200 -0.045 0.000 2.317 38 E HA 0.582 4.792 4.350 -0.233 0.000 0.270 38 E C -1.324 175.241 176.600 -0.059 0.000 0.885 38 E CA -0.533 55.823 56.400 -0.074 0.000 0.760 38 E CB 2.232 31.885 29.700 -0.079 0.000 1.227 38 E HN 0.531 nan 8.360 nan 0.000 0.434 39 S N 1.750 117.381 115.700 -0.116 0.000 2.399 39 S HA 0.114 4.444 4.470 -0.233 0.000 0.215 39 S C -1.196 173.306 174.600 -0.163 0.000 1.456 39 S CA -0.631 57.489 58.200 -0.135 0.000 1.199 39 S CB 0.288 63.347 63.200 -0.235 0.000 1.063 39 S HN 0.420 nan 8.310 nan 0.000 0.476 40 D N 3.700 124.067 120.400 -0.055 0.000 2.453 40 D HA 0.179 4.679 4.640 -0.233 0.000 0.223 40 D C 1.310 177.625 176.300 0.025 0.000 1.183 40 D CA -0.276 53.729 54.000 0.009 0.000 0.933 40 D CB 0.334 41.187 40.800 0.088 0.000 1.038 40 D HN 0.400 nan 8.370 nan 0.000 0.513 41 L N 2.987 124.172 121.223 -0.064 0.000 2.013 41 L HA -0.264 3.936 4.340 -0.233 0.000 0.212 41 L C 1.797 178.704 176.870 0.061 0.000 1.073 41 L CA 1.230 56.029 54.840 -0.068 0.000 0.753 41 L CB -0.605 41.295 42.059 -0.265 0.000 0.890 41 L HN 0.447 nan 8.230 nan 0.000 0.432 42 Y N 0.054 120.392 120.300 0.064 0.000 2.145 42 Y HA -0.226 4.182 4.550 -0.236 0.000 0.286 42 Y C 2.698 178.648 175.900 0.084 0.000 1.145 42 Y CA 1.391 59.540 58.100 0.082 0.000 1.148 42 Y CB -0.553 37.950 38.460 0.072 0.000 0.981 42 Y HN 0.128 nan 8.280 nan 0.000 0.507 43 A N -0.486 122.481 122.820 0.245 0.000 1.972 43 A HA -0.209 3.971 4.320 -0.233 0.000 0.219 43 A C 2.087 179.752 177.584 0.135 0.000 1.169 43 A CA 1.768 53.904 52.037 0.165 0.000 0.635 43 A CB -0.713 18.374 19.000 0.145 0.000 0.810 43 A HN 0.501 nan 8.150 nan 0.000 0.446 44 M N -1.207 118.478 119.600 0.142 0.000 2.595 44 M HA 0.068 4.408 4.480 -0.233 0.000 0.248 44 M C 0.446 176.837 176.300 0.151 0.000 1.119 44 M CA 0.089 55.477 55.300 0.147 0.000 1.079 44 M CB 0.053 32.761 32.600 0.180 0.000 1.472 44 M HN 0.448 nan 8.290 nan 0.000 0.501 45 N N 0.870 119.654 118.700 0.140 0.000 2.725 45 N HA -0.214 4.387 4.740 -0.233 0.000 0.249 45 N C -0.587 174.978 175.510 0.091 0.000 1.103 45 N CA 0.334 53.442 53.050 0.098 0.000 0.707 45 N CB -1.086 37.444 38.487 0.071 0.000 1.043 45 N HN 0.309 nan 8.380 nan 0.000 0.553 46 F N 2.126 122.072 119.950 -0.007 0.000 2.623 46 F HA -0.012 4.382 4.527 -0.220 0.000 0.383 46 F C 1.145 176.938 175.800 -0.011 0.000 1.077 46 F CA 0.299 58.306 58.000 0.011 0.000 1.268 46 F CB 0.227 39.244 39.000 0.028 0.000 1.053 46 F HN 0.124 nan 8.300 nan 0.000 0.571 47 N N 8.023 126.210 118.700 -0.855 0.000 2.414 47 N HA 0.233 4.833 4.740 -0.233 0.000 0.256 47 N C -2.090 172.917 175.510 -0.837 0.000 1.029 47 N CA -1.613 51.078 53.050 -0.597 0.000 0.948 47 N CB 1.218 39.459 38.487 -0.410 0.000 1.102 47 N HN 0.378 nan 8.380 nan 0.000 0.496 48 P HA 0.172 nan 4.420 nan 0.000 0.267 48 P C -0.222 177.055 177.300 -0.039 0.000 1.289 48 P CA 0.066 63.150 63.100 -0.026 0.000 0.866 48 P CB 0.553 32.327 31.700 0.124 0.000 1.309 49 I N 3.144 123.656 120.570 -0.098 0.000 2.312 49 I HA 0.196 4.227 4.170 -0.233 0.000 0.291 49 I C 1.237 177.302 176.117 -0.087 0.000 1.031 49 I CA -1.744 59.510 61.300 -0.078 0.000 1.293 49 I CB 0.356 38.315 38.000 -0.068 0.000 1.403 49 I HN -0.081 nan 8.210 nan 0.000 0.484 50 I N 4.706 125.205 120.570 -0.117 0.000 2.634 50 I HA 0.493 4.523 4.170 -0.233 0.000 0.284 50 I C 0.505 176.568 176.117 -0.091 0.000 1.124 50 I CA 0.332 61.529 61.300 -0.172 0.000 1.417 50 I CB 0.820 38.482 38.000 -0.563 0.000 1.396 50 I HN 0.709 nan 8.210 nan 0.000 0.571 51 S N 4.117 119.852 115.700 0.059 0.000 2.727 51 S HA 0.450 4.780 4.470 -0.233 0.000 0.278 51 S C 0.539 175.182 174.600 0.072 0.000 1.186 51 S CA -1.051 57.176 58.200 0.044 0.000 0.836 51 S CB 1.405 64.581 63.200 -0.039 0.000 1.186 51 S HN 0.820 nan 8.310 nan 0.000 0.499 52 R N 0.692 121.001 120.500 -0.317 0.000 2.235 52 R HA 0.134 4.334 4.340 -0.233 0.000 0.213 52 R C 1.009 177.213 176.300 -0.160 0.000 1.059 52 R CA 0.583 56.335 56.100 -0.579 0.000 0.997 52 R CB -0.524 29.222 30.300 -0.923 0.000 0.884 52 R HN 0.496 nan 8.270 nan 0.000 0.462 53 K N 1.094 121.442 120.400 -0.087 0.000 2.555 53 K HA -0.049 4.131 4.320 -0.233 0.000 0.193 53 K C 0.404 177.018 176.600 0.024 0.000 1.032 53 K CA 0.667 56.935 56.287 -0.032 0.000 1.004 53 K CB 0.131 32.606 32.500 -0.041 0.000 0.804 53 K HN 0.206 nan 8.250 nan 0.000 0.496 54 D N 0.564 121.016 120.400 0.087 0.000 2.363 54 D HA -0.001 4.499 4.640 -0.233 0.000 0.220 54 D C 0.087 176.439 176.300 0.088 0.000 0.994 54 D CA 0.662 54.732 54.000 0.117 0.000 0.890 54 D CB 0.162 41.115 40.800 0.256 0.000 0.906 54 D HN 0.110 nan 8.370 nan 0.000 0.530 55 I N 0.587 121.211 120.570 0.089 0.000 2.354 55 I HA 0.044 4.074 4.170 -0.233 0.000 0.286 55 I C 1.487 177.683 176.117 0.132 0.000 1.007 55 I CA -0.181 61.194 61.300 0.125 0.000 1.167 55 I CB 1.933 40.032 38.000 0.166 0.000 1.320 55 I HN -0.239 nan 8.210 nan 0.000 0.458 56 T N 1.147 115.798 114.554 0.161 0.000 3.067 56 T HA 0.223 4.433 4.350 -0.233 0.000 0.257 56 T C 0.973 175.701 174.700 0.046 0.000 1.105 56 T CA 0.308 62.464 62.100 0.092 0.000 1.104 56 T CB -0.044 68.868 68.868 0.073 0.000 0.925 56 T HN 0.569 nan 8.240 nan 0.000 0.498 57 G N 0.867 109.698 108.800 0.052 0.000 2.543 57 G HA2 0.496 4.316 3.960 -0.233 0.000 0.267 57 G HA3 0.496 4.316 3.960 -0.233 0.000 0.267 57 G C -0.875 173.894 174.900 -0.219 0.000 1.406 57 G CA -1.106 43.773 45.100 -0.367 0.000 1.048 57 G HN 0.375 nan 8.290 nan 0.000 0.548 58 K N 0.217 120.447 120.400 -0.283 0.000 2.312 58 K HA 0.297 4.477 4.320 -0.233 0.000 0.287 58 K C 0.007 176.596 176.600 -0.019 0.000 1.062 58 K CA -0.073 56.149 56.287 -0.108 0.000 0.934 58 K CB 1.151 33.593 32.500 -0.097 0.000 1.027 58 K HN 0.189 nan 8.250 nan 0.000 0.478 59 L N 2.767 124.020 121.223 0.050 0.000 2.472 59 L HA 0.071 4.271 4.340 -0.233 0.000 0.260 59 L C 1.768 178.686 176.870 0.080 0.000 1.209 59 L CA 0.138 55.047 54.840 0.116 0.000 0.817 59 L CB 0.444 42.599 42.059 0.159 0.000 1.106 59 L HN 0.704 nan 8.230 nan 0.000 0.479 60 K N 0.153 120.605 120.400 0.086 0.000 2.211 60 K HA -0.051 4.129 4.320 -0.233 0.000 0.201 60 K C 0.193 176.823 176.600 0.049 0.000 1.052 60 K CA 0.895 57.214 56.287 0.053 0.000 0.973 60 K CB 0.379 32.904 32.500 0.042 0.000 0.766 60 K HN 0.566 nan 8.250 nan 0.000 0.466 61 D N 0.569 121.011 120.400 0.069 0.000 2.772 61 D HA 0.148 4.648 4.640 -0.233 0.000 0.326 61 D C -1.974 174.393 176.300 0.111 0.000 1.207 61 D CA -1.916 52.124 54.000 0.067 0.000 0.777 61 D CB 1.244 42.069 40.800 0.042 0.000 1.169 61 D HN 0.006 nan 8.370 nan 0.000 0.506 62 P HA -0.173 nan 4.420 nan 0.000 0.218 62 P C 1.076 178.443 177.300 0.112 0.000 1.146 62 P CA 0.891 64.062 63.100 0.119 0.000 0.820 62 P CB 0.343 32.081 31.700 0.065 0.000 0.778 63 A N -0.909 121.962 122.820 0.085 0.000 2.123 63 A HA -0.022 4.158 4.320 -0.233 0.000 0.214 63 A C 1.368 179.005 177.584 0.088 0.000 1.152 63 A CA 0.734 52.814 52.037 0.072 0.000 0.728 63 A CB -0.822 18.206 19.000 0.046 0.000 0.814 63 A HN 0.254 nan 8.150 nan 0.000 0.464 64 N N -0.863 117.899 118.700 0.102 0.000 2.765 64 N HA 0.212 4.812 4.740 -0.233 0.000 0.277 64 N C -0.996 174.584 175.510 0.117 0.000 1.750 64 N CA -0.620 52.485 53.050 0.092 0.000 0.827 64 N CB -0.219 38.297 38.487 0.048 0.000 1.200 64 N HN 0.169 nan 8.380 nan 0.000 0.494 65 F N 1.652 121.625 119.950 0.038 0.000 2.541 65 F HA 0.236 4.622 4.527 -0.235 0.000 0.378 65 F C -0.018 175.823 175.800 0.069 0.000 1.068 65 F CA 0.335 58.366 58.000 0.052 0.000 1.199 65 F CB 0.491 39.528 39.000 0.060 0.000 1.091 65 F HN 0.298 nan 8.300 nan 0.000 0.555 66 Q N 6.495 125.865 119.800 -0.716 0.000 2.339 66 Q HA 0.071 4.271 4.340 -0.233 0.000 0.268 66 Q C -0.032 175.487 176.000 -0.801 0.000 1.027 66 Q CA -0.726 54.749 55.803 -0.547 0.000 0.759 66 Q CB 1.611 30.212 28.738 -0.228 0.000 1.244 66 Q HN 0.906 nan 8.270 nan 0.000 0.464 67 Y N 5.415 125.237 120.300 -0.797 0.000 2.030 67 Y HA -0.243 4.166 4.550 -0.236 0.000 0.274 67 Y C -0.949 174.850 175.900 -0.168 0.000 1.153 67 Y CA 2.429 60.268 58.100 -0.434 0.000 1.115 67 Y CB -0.832 37.599 38.460 -0.048 0.000 0.969 67 Y HN 0.597 nan 8.280 nan 0.000 0.488 68 P HA -0.328 nan 4.420 nan 0.000 0.216 68 P C 1.416 178.683 177.300 -0.055 0.000 1.167 68 P CA 2.978 66.112 63.100 0.058 0.000 0.914 68 P CB -0.385 31.396 31.700 0.135 0.000 0.793 69 A N -0.426 122.341 122.820 -0.088 0.000 1.855 69 A HA -0.207 3.973 4.320 -0.233 0.000 0.215 69 A C 2.206 179.724 177.584 -0.110 0.000 1.191 69 A CA 1.564 53.553 52.037 -0.081 0.000 0.613 69 A CB -1.191 17.763 19.000 -0.076 0.000 0.829 69 A HN 0.100 nan 8.150 nan 0.000 0.442 70 E N 0.621 120.712 120.200 -0.180 0.000 2.077 70 E HA -0.165 4.045 4.350 -0.233 0.000 0.193 70 E C 2.465 178.987 176.600 -0.131 0.000 0.989 70 E CA 1.660 57.995 56.400 -0.109 0.000 0.800 70 E CB -0.543 29.119 29.700 -0.064 0.000 0.746 70 E HN 0.772 nan 8.360 nan 0.000 0.452 71 S N 0.491 116.019 115.700 -0.286 0.000 2.402 71 S HA -0.076 4.254 4.470 -0.233 0.000 0.229 71 S C 2.278 176.798 174.600 -0.133 0.000 1.021 71 S CA 1.015 59.033 58.200 -0.303 0.000 0.974 71 S CB -0.522 62.307 63.200 -0.619 0.000 0.800 71 S HN 0.041 nan 8.310 nan 0.000 0.484 72 V N 1.511 121.371 119.914 -0.091 0.000 2.427 72 V HA -0.051 3.929 4.120 -0.233 0.000 0.248 72 V C 2.468 178.577 176.094 0.025 0.000 1.051 72 V CA 1.453 63.749 62.300 -0.007 0.000 1.048 72 V CB -0.875 30.939 31.823 -0.014 0.000 0.666 72 V HN 0.378 nan 8.190 nan 0.000 0.456 73 L N 0.731 121.934 121.223 -0.033 0.000 2.046 73 L HA -0.100 4.100 4.340 -0.233 0.000 0.208 73 L C 2.495 179.270 176.870 -0.159 0.000 1.077 73 L CA 2.305 57.121 54.840 -0.038 0.000 0.747 73 L CB -0.829 41.231 42.059 0.002 0.000 0.896 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 A N -1.839 120.790 122.820 -0.318 0.000 1.969 74 A HA -0.266 3.915 4.320 -0.233 0.000 0.218 74 A C 2.234 179.557 177.584 -0.435 0.000 1.169 74 A CA 1.620 53.153 52.037 -0.840 0.000 0.635 74 A CB -0.999 17.642 19.000 -0.599 0.000 0.810 74 A HN 0.604 nan 8.150 nan 0.000 0.445 75 Y N 1.006 121.140 120.300 -0.277 0.000 2.133 75 Y HA -0.168 4.247 4.550 -0.226 0.000 0.287 75 Y C 2.110 177.931 175.900 -0.132 0.000 1.134 75 Y CA 2.244 60.236 58.100 -0.180 0.000 1.133 75 Y CB -0.358 38.029 38.460 -0.122 0.000 0.987 75 Y HN 0.267 nan 8.280 nan 0.000 0.502 76 K N 0.089 120.316 120.400 -0.289 0.000 2.147 76 K HA -0.155 4.025 4.320 -0.233 0.000 0.205 76 K C 1.701 178.166 176.600 -0.225 0.000 1.049 76 K CA 1.873 57.981 56.287 -0.299 0.000 0.936 76 K CB -0.158 32.295 32.500 -0.077 0.000 0.722 76 K HN 0.507 nan 8.250 nan 0.000 0.446 77 E N -0.486 119.620 120.200 -0.157 0.000 2.474 77 E HA 0.053 4.263 4.350 -0.233 0.000 0.194 77 E C 0.527 177.115 176.600 -0.021 0.000 1.041 77 E CA 0.245 56.627 56.400 -0.031 0.000 0.874 77 E CB 0.625 30.413 29.700 0.147 0.000 0.914 77 E HN 0.439 nan 8.360 nan 0.000 0.498 78 G N 2.912 111.619 108.800 -0.154 0.000 2.182 78 G HA2 -0.247 3.573 3.960 -0.233 0.000 0.248 78 G HA3 -0.247 3.573 3.960 -0.233 0.000 0.248 78 G C 0.143 175.043 174.900 -0.000 0.000 1.042 78 G CA 0.416 45.451 45.100 -0.108 0.000 0.775 78 G HN 0.582 nan 8.290 nan 0.000 0.501 79 H N -1.509 117.538 119.070 -0.039 0.000 2.534 79 H HA 0.542 4.959 4.556 -0.231 0.000 0.250 79 H C 0.216 175.543 175.328 -0.002 0.000 1.256 79 H CA -0.872 55.165 56.048 -0.018 0.000 1.000 79 H CB -0.039 29.715 29.762 -0.014 0.000 1.801 79 H HN 0.323 nan 8.280 nan 0.000 0.569 80 L N 1.316 122.513 121.223 -0.043 0.000 2.350 80 L HA 0.148 4.348 4.340 -0.233 0.000 0.275 80 L C 0.873 177.755 176.870 0.020 0.000 1.099 80 L CA -0.538 54.289 54.840 -0.021 0.000 0.808 80 L CB 1.608 43.654 42.059 -0.022 0.000 1.149 80 L HN 0.276 nan 8.230 nan 0.000 0.442 81 S N 3.568 119.288 115.700 0.034 0.000 2.599 81 S HA -0.028 4.302 4.470 -0.233 0.000 0.303 81 S C -1.490 173.126 174.600 0.027 0.000 1.267 81 S CA -0.823 57.397 58.200 0.032 0.000 1.055 81 S CB 0.688 63.905 63.200 0.028 0.000 0.790 81 S HN 0.411 nan 8.310 nan 0.000 0.500 82 P HA -0.150 nan 4.420 nan 0.000 0.216 82 P C 1.151 178.477 177.300 0.043 0.000 1.150 82 P CA 1.331 64.448 63.100 0.029 0.000 0.843 82 P CB -0.021 31.695 31.700 0.027 0.000 0.787 83 D N -0.402 120.028 120.400 0.050 0.000 2.144 83 D HA -0.139 4.361 4.640 -0.233 0.000 0.200 83 D C 1.971 178.345 176.300 0.123 0.000 0.978 83 D CA 1.087 55.140 54.000 0.089 0.000 0.833 83 D CB -1.084 39.758 40.800 0.069 0.000 0.961 83 D HN 0.202 nan 8.370 nan 0.000 0.470 84 I N 0.715 121.336 120.570 0.085 0.000 2.179 84 I HA -0.231 3.799 4.170 -0.233 0.000 0.242 84 I C 2.645 178.772 176.117 0.017 0.000 1.088 84 I CA 0.706 62.050 61.300 0.073 0.000 1.357 84 I CB -0.126 37.901 38.000 0.045 0.000 1.051 84 I HN -0.091 nan 8.210 nan 0.000 0.409 85 V N 1.182 121.096 119.914 -0.000 0.000 2.392 85 V HA -0.308 3.672 4.120 -0.233 0.000 0.249 85 V C 2.726 178.821 176.094 0.002 0.000 1.059 85 V CA 1.934 64.213 62.300 -0.034 0.000 1.051 85 V CB -1.072 30.739 31.823 -0.019 0.000 0.658 85 V HN 0.501 nan 8.190 nan 0.000 0.455 86 A N -0.385 122.465 122.820 0.050 0.000 1.902 86 A HA -0.205 3.975 4.320 -0.233 0.000 0.217 86 A C 2.214 179.864 177.584 0.110 0.000 1.181 86 A CA 1.688 53.772 52.037 0.078 0.000 0.623 86 A CB -0.373 18.685 19.000 0.097 0.000 0.818 86 A HN 0.529 nan 8.150 nan 0.000 0.443 87 E N 0.075 120.358 120.200 0.137 0.000 2.107 87 E HA -0.173 4.037 4.350 -0.233 0.000 0.191 87 E C 2.195 178.898 176.600 0.172 0.000 0.982 87 E CA 1.164 57.685 56.400 0.202 0.000 0.809 87 E CB -0.452 29.378 29.700 0.216 0.000 0.756 87 E HN 0.783 nan 8.360 nan 0.000 0.459 88 Q N 0.675 120.500 119.800 0.042 0.000 2.084 88 Q HA -0.123 4.077 4.340 -0.233 0.000 0.202 88 Q C 2.071 178.161 176.000 0.150 0.000 0.978 88 Q CA 1.120 56.907 55.803 -0.026 0.000 0.844 88 Q CB -0.199 28.161 28.738 -0.630 0.000 0.898 88 Q HN 0.199 nan 8.270 nan 0.000 0.426 89 K N 0.840 121.294 120.400 0.090 0.000 2.209 89 K HA -0.118 4.062 4.320 -0.233 0.000 0.204 89 K C 1.953 178.635 176.600 0.137 0.000 1.048 89 K CA 0.924 57.280 56.287 0.115 0.000 0.940 89 K CB 0.050 32.595 32.500 0.075 0.000 0.729 89 K HN 0.100 nan 8.250 nan 0.000 0.451 90 K N 0.685 121.178 120.400 0.154 0.000 2.062 90 K HA -0.052 4.129 4.320 -0.233 0.000 0.205 90 K C 2.050 178.743 176.600 0.154 0.000 1.051 90 K CA 0.901 57.276 56.287 0.147 0.000 0.941 90 K CB -0.022 32.578 32.500 0.167 0.000 0.719 90 K HN 0.050 nan 8.250 nan 0.000 0.440 91 L N 1.150 122.499 121.223 0.209 0.000 2.005 91 L HA -0.194 4.006 4.340 -0.233 0.000 0.207 91 L C 2.236 179.126 176.870 0.034 0.000 1.072 91 L CA 1.407 56.320 54.840 0.121 0.000 0.744 91 L CB -0.361 41.783 42.059 0.143 0.000 0.895 91 L HN 0.209 nan 8.230 nan 0.000 0.433 92 E N 0.042 120.339 120.200 0.163 0.000 2.130 92 E HA -0.258 3.953 4.350 -0.233 0.000 0.196 92 E C 2.152 178.805 176.600 0.088 0.000 0.998 92 E CA 1.269 57.760 56.400 0.151 0.000 0.806 92 E CB -0.187 29.655 29.700 0.237 0.000 0.738 92 E HN 0.531 nan 8.360 nan 0.000 0.459 93 A N 1.154 124.026 122.820 0.086 0.000 2.067 93 A HA 0.222 4.402 4.320 -0.233 0.000 0.217 93 A C 1.308 178.924 177.584 0.053 0.000 1.156 93 A CA 0.612 52.686 52.037 0.062 0.000 0.683 93 A CB 0.012 19.048 19.000 0.061 0.000 0.808 93 A HN 0.214 nan 8.150 nan 0.000 0.455 94 A N -0.175 122.682 122.820 0.062 0.000 2.340 94 A HA 0.464 4.644 4.320 -0.233 0.000 0.268 94 A C 0.352 178.001 177.584 0.108 0.000 1.100 94 A CA -0.096 51.991 52.037 0.084 0.000 0.803 94 A CB 0.370 19.424 19.000 0.091 0.000 1.043 94 A HN 0.306 nan 8.150 nan 0.000 0.488 95 D N 0.012 120.505 120.400 0.154 0.000 2.394 95 D HA 0.100 4.601 4.640 -0.233 0.000 0.226 95 D C -0.075 176.512 176.300 0.478 0.000 0.990 95 D CA 0.685 54.819 54.000 0.223 0.000 0.902 95 D CB 0.279 41.022 40.800 -0.095 0.000 1.038 95 D HN 0.366 nan 8.370 nan 0.000 0.499 96 L N 1.158 122.630 121.223 0.416 0.000 2.346 96 L HA 0.432 4.632 4.340 -0.233 0.000 0.276 96 L C -1.290 175.675 176.870 0.158 0.000 1.006 96 L CA -0.636 54.438 54.840 0.391 0.000 0.817 96 L CB 2.238 44.482 42.059 0.307 0.000 1.272 96 L HN -0.330 nan 8.230 nan 0.000 0.421 97 V N 6.373 126.341 119.914 0.090 0.000 2.482 97 V HA 0.478 4.458 4.120 -0.233 0.000 0.295 97 V C -0.207 175.698 176.094 -0.316 0.000 1.026 97 V CA -0.392 61.810 62.300 -0.162 0.000 0.856 97 V CB 1.459 33.171 31.823 -0.184 0.000 1.001 97 V HN 0.619 nan 8.190 nan 0.000 0.424 98 I N 4.820 125.176 120.570 -0.357 0.000 2.377 98 I HA 0.497 4.527 4.170 -0.233 0.000 0.293 98 I C -1.014 174.880 176.117 -0.371 0.000 0.987 98 I CA -0.300 60.870 61.300 -0.216 0.000 1.185 98 I CB 1.594 39.562 38.000 -0.053 0.000 1.341 98 I HN 0.414 nan 8.210 nan 0.000 0.455 99 F N 4.502 124.476 119.950 0.040 0.000 2.347 99 F HA 0.367 4.890 4.527 -0.006 0.000 0.366 99 F C 0.224 176.118 175.800 0.155 0.000 1.107 99 F CA -0.671 57.374 58.000 0.075 0.000 1.058 99 F CB 1.313 40.411 39.000 0.164 0.000 1.236 99 F HN 0.363 nan 8.300 nan 0.000 0.456 100 Q N 5.334 125.280 119.800 0.243 0.000 2.290 100 Q HA 0.710 4.910 4.340 -0.233 0.000 0.259 100 Q C -1.281 174.878 176.000 0.265 0.000 0.941 100 Q CA -0.423 55.440 55.803 0.100 0.000 0.912 100 Q CB 0.964 29.701 28.738 -0.001 0.000 1.244 100 Q HN 0.494 nan 8.270 nan 0.000 0.441 101 F N 1.390 121.329 119.950 -0.019 0.000 2.765 101 F HA 0.618 4.981 4.527 -0.273 0.000 0.313 101 F C -3.110 172.697 175.800 0.011 0.000 1.136 101 F CA -1.912 56.102 58.000 0.023 0.000 0.952 101 F CB 0.703 39.715 39.000 0.019 0.000 1.268 101 F HN 0.375 nan 8.300 nan 0.000 0.441 102 P HA 0.314 nan 4.420 nan 0.000 0.282 102 P C -0.976 176.421 177.300 0.163 0.000 1.249 102 P CA -0.244 62.904 63.100 0.079 0.000 0.806 102 P CB 2.117 33.908 31.700 0.151 0.000 0.984 103 L N 2.986 124.219 121.223 0.017 0.000 2.416 103 L HA 0.175 4.375 4.340 -0.233 0.000 0.272 103 L C -0.004 176.914 176.870 0.079 0.000 1.161 103 L CA 0.831 55.717 54.840 0.077 0.000 0.845 103 L CB -0.130 41.883 42.059 -0.076 0.000 1.119 103 L HN 0.324 nan 8.230 nan 0.000 0.464 104 Q N 4.825 124.706 119.800 0.136 0.000 2.275 104 Q HA 0.192 4.392 4.340 -0.233 0.000 0.266 104 Q C -1.399 174.729 176.000 0.213 0.000 1.002 104 Q CA -0.633 55.216 55.803 0.076 0.000 0.761 104 Q CB 1.129 29.944 28.738 0.128 0.000 1.255 104 Q HN 0.760 nan 8.270 nan 0.000 0.446 105 W N 3.094 124.508 121.300 0.190 0.000 6.544 105 W HA -0.267 4.250 4.660 -0.239 0.000 0.423 105 W C -0.473 176.252 176.519 0.344 0.000 1.688 105 W CA -0.019 57.451 57.345 0.208 0.000 1.082 105 W CB -1.506 28.013 29.460 0.098 0.000 2.917 105 W HN 0.838 nan 8.180 nan 0.000 1.481 106 F N -1.182 118.872 119.950 0.172 0.000 3.093 106 F HA -0.228 4.160 4.527 -0.232 0.000 0.283 106 F C 1.282 177.169 175.800 0.144 0.000 0.848 106 F CA 1.618 59.710 58.000 0.154 0.000 1.059 106 F CB -1.548 37.556 39.000 0.175 0.000 1.191 106 F HN 0.381 nan 8.300 nan 0.000 0.514 107 G N -1.567 107.402 108.800 0.282 0.000 2.619 107 G HA2 0.576 4.396 3.960 -0.233 0.000 0.305 107 G HA3 0.576 4.396 3.960 -0.233 0.000 0.305 107 G C -0.772 174.226 174.900 0.163 0.000 1.330 107 G CA -0.172 45.041 45.100 0.190 0.000 0.789 107 G HN 0.697 nan 8.290 nan 0.000 0.487 108 V N -1.150 118.768 119.914 0.006 0.000 3.003 108 V HA 0.638 4.618 4.120 -0.233 0.000 0.305 108 V C -2.219 173.825 176.094 -0.084 0.000 1.078 108 V CA -1.454 60.694 62.300 -0.255 0.000 1.083 108 V CB 0.717 32.215 31.823 -0.541 0.000 1.039 108 V HN 0.515 nan 8.190 nan 0.000 0.481 109 P HA 0.234 nan 4.420 nan 0.000 0.269 109 P C 0.691 177.988 177.300 -0.006 0.000 1.217 109 P CA 0.532 63.645 63.100 0.022 0.000 0.783 109 P CB 0.577 32.310 31.700 0.055 0.000 0.898 110 A N 2.422 125.266 122.820 0.039 0.000 1.940 110 A HA -0.200 3.980 4.320 -0.233 0.000 0.219 110 A C 2.013 179.599 177.584 0.002 0.000 1.176 110 A CA 1.509 53.561 52.037 0.026 0.000 0.631 110 A CB -1.495 17.528 19.000 0.038 0.000 0.814 110 A HN 0.662 nan 8.150 nan 0.000 0.446 111 I N -1.046 119.501 120.570 -0.037 0.000 2.493 111 I HA -0.138 3.892 4.170 -0.233 0.000 0.254 111 I C 2.162 178.247 176.117 -0.053 0.000 1.160 111 I CA 0.831 62.096 61.300 -0.059 0.000 1.445 111 I CB 0.028 37.866 38.000 -0.271 0.000 1.086 111 I HN 0.403 nan 8.210 nan 0.000 0.433 112 L N 0.162 121.299 121.223 -0.144 0.000 2.168 112 L HA -0.144 4.056 4.340 -0.233 0.000 0.203 112 L C 2.442 179.206 176.870 -0.177 0.000 1.078 112 L CA 0.972 55.632 54.840 -0.299 0.000 0.780 112 L CB -0.313 41.478 42.059 -0.447 0.000 0.939 112 L HN 0.124 nan 8.230 nan 0.000 0.451 113 K N 0.558 120.945 120.400 -0.021 0.000 2.044 113 K HA -0.158 4.022 4.320 -0.233 0.000 0.210 113 K C 1.820 178.500 176.600 0.134 0.000 1.049 113 K CA 1.912 58.275 56.287 0.125 0.000 0.927 113 K CB -0.944 31.592 32.500 0.060 0.000 0.713 113 K HN 0.338 nan 8.250 nan 0.000 0.443 114 G N -0.607 108.259 108.800 0.110 0.000 2.422 114 G HA2 -0.278 3.542 3.960 -0.233 0.000 0.218 114 G HA3 -0.278 3.542 3.960 -0.233 0.000 0.218 114 G C 1.464 176.525 174.900 0.269 0.000 1.146 114 G CA 0.822 46.015 45.100 0.156 0.000 0.769 114 G HN 0.557 nan 8.290 nan 0.000 0.547 115 W N 0.861 122.183 121.300 0.037 0.000 2.338 115 W HA -0.024 4.463 4.660 -0.287 0.000 0.304 115 W C 2.124 178.543 176.519 -0.167 0.000 1.212 115 W CA 1.333 58.599 57.345 -0.133 0.000 1.264 115 W CB -0.323 28.725 29.460 -0.687 0.000 1.142 115 W HN 0.135 nan 8.180 nan 0.000 0.512 116 F N 1.100 121.031 119.950 -0.032 0.000 2.102 116 F HA -0.180 4.175 4.527 -0.288 0.000 0.298 116 F C 2.368 178.028 175.800 -0.233 0.000 1.105 116 F CA 2.182 59.925 58.000 -0.428 0.000 1.239 116 F CB -1.282 37.479 39.000 -0.400 0.000 0.991 116 F HN -0.035 nan 8.300 nan 0.000 0.474 117 E N -0.252 120.019 120.200 0.118 0.000 2.160 117 E HA -0.197 4.013 4.350 -0.233 0.000 0.195 117 E C 2.177 178.852 176.600 0.125 0.000 0.991 117 E CA 1.159 57.612 56.400 0.088 0.000 0.810 117 E CB -0.185 29.526 29.700 0.018 0.000 0.742 117 E HN 0.452 nan 8.360 nan 0.000 0.466 118 R N 0.013 120.578 120.500 0.109 0.000 2.206 118 R HA 0.065 4.265 4.340 -0.233 0.000 0.198 118 R C 2.174 178.552 176.300 0.129 0.000 0.986 118 R CA 0.431 56.627 56.100 0.160 0.000 1.029 118 R CB 0.362 30.749 30.300 0.145 0.000 0.966 118 R HN 0.040 nan 8.270 nan 0.000 0.487 119 V N 0.232 120.139 119.914 -0.013 0.000 2.825 119 V HA 0.013 3.993 4.120 -0.233 0.000 0.246 119 V C 0.561 176.918 176.094 0.438 0.000 1.068 119 V CA 0.800 63.095 62.300 -0.008 0.000 1.088 119 V CB -0.168 31.313 31.823 -0.570 0.000 0.733 119 V HN 0.047 nan 8.190 nan 0.000 0.468 120 F N 2.075 122.118 119.950 0.155 0.000 2.626 120 F HA 0.366 4.720 4.527 -0.288 0.000 0.353 120 F C 0.414 176.399 175.800 0.309 0.000 1.230 120 F CA -1.428 56.757 58.000 0.308 0.000 1.298 120 F CB -0.866 38.310 39.000 0.294 0.000 1.670 120 F HN -0.042 nan 8.300 nan 0.000 0.633 121 I N 0.553 121.360 120.570 0.395 0.000 2.662 121 I HA 0.219 4.249 4.170 -0.233 0.000 0.291 121 I C 1.286 177.365 176.117 -0.064 0.000 1.046 121 I CA -0.529 60.878 61.300 0.178 0.000 1.361 121 I CB 0.617 38.623 38.000 0.010 0.000 1.429 121 I HN 0.352 nan 8.210 nan 0.000 0.558 122 G N 2.529 111.199 108.800 -0.216 0.000 2.559 122 G HA2 0.200 4.020 3.960 -0.233 0.000 0.235 122 G HA3 0.200 4.020 3.960 -0.233 0.000 0.235 122 G C 0.632 175.174 174.900 -0.597 0.000 1.266 122 G CA 0.469 45.092 45.100 -0.796 0.000 0.847 122 G HN 0.851 nan 8.290 nan 0.000 0.583 123 E N -0.117 119.691 120.200 -0.655 0.000 4.512 123 E HA -0.314 3.896 4.350 -0.233 0.000 0.162 123 E C 1.257 177.601 176.600 -0.428 0.000 1.118 123 E CA 2.077 58.254 56.400 -0.371 0.000 2.523 123 E CB -1.747 27.909 29.700 -0.072 0.000 1.694 123 E HN 0.582 nan 8.360 nan 0.000 0.524 124 F N 0.775 120.195 119.950 -0.883 0.000 2.074 124 F HA 0.245 4.633 4.527 -0.232 0.000 0.293 124 F C 2.053 177.488 175.800 -0.609 0.000 1.116 124 F CA 2.899 60.431 58.000 -0.780 0.000 1.212 124 F CB -0.721 37.630 39.000 -1.080 0.000 0.998 124 F HN 0.203 nan 8.300 nan 0.000 0.471 125 A N -1.698 120.573 122.820 -0.915 0.000 2.063 125 A HA 0.225 4.405 4.320 -0.233 0.000 0.211 125 A C -0.391 176.665 177.584 -0.879 0.000 1.177 125 A CA 0.871 52.184 52.037 -1.207 0.000 0.759 125 A CB -0.647 17.933 19.000 -0.701 0.000 0.857 125 A HN 0.639 nan 8.150 nan 0.000 0.468 126 Y N -2.512 117.370 120.300 -0.696 0.000 2.638 126 Y HA 0.643 5.055 4.550 -0.231 0.000 0.335 126 Y C -0.906 174.664 175.900 -0.551 0.000 1.155 126 Y CA -0.865 56.818 58.100 -0.695 0.000 1.046 126 Y CB 0.635 38.706 38.460 -0.647 0.000 1.303 126 Y HN 0.057 nan 8.280 nan 0.000 0.460 127 T N -1.349 112.868 114.554 -0.561 0.000 3.041 127 T HA 0.269 4.479 4.350 -0.233 0.000 0.321 127 T C -0.803 173.710 174.700 -0.311 0.000 1.184 127 T CA -0.767 61.081 62.100 -0.421 0.000 1.050 127 T CB 0.682 69.396 68.868 -0.256 0.000 1.159 127 T HN 0.678 nan 8.240 nan 0.000 0.469 128 Y N 1.015 121.305 120.300 -0.016 0.000 2.574 128 Y HA 0.230 4.646 4.550 -0.224 0.000 0.294 128 Y C 2.529 178.419 175.900 -0.016 0.000 1.142 128 Y CA 0.636 58.733 58.100 -0.005 0.000 1.314 128 Y CB -0.624 37.898 38.460 0.104 0.000 0.991 128 Y HN 0.887 nan 8.280 nan 0.000 0.555 129 A N -0.152 122.745 122.820 0.127 0.000 2.081 129 A HA 0.484 4.664 4.320 -0.233 0.000 0.214 129 A C 1.583 179.157 177.584 -0.016 0.000 1.158 129 A CA 0.679 52.767 52.037 0.085 0.000 0.724 129 A CB -0.309 18.739 19.000 0.081 0.000 0.826 129 A HN 0.220 nan 8.150 nan 0.000 0.463 130 A N -0.040 122.706 122.820 -0.123 0.000 3.218 130 A HA 0.645 4.826 4.320 -0.233 0.000 0.321 130 A C 0.035 177.407 177.584 -0.354 0.000 1.012 130 A CA -0.416 51.502 52.037 -0.198 0.000 0.948 130 A CB -0.405 18.465 19.000 -0.217 0.000 1.050 130 A HN 0.363 nan 8.150 nan 0.000 0.492 131 M N 0.741 120.142 119.600 -0.331 0.000 2.233 131 M HA 0.377 4.718 4.480 -0.233 0.000 0.350 131 M C 0.446 176.494 176.300 -0.420 0.000 1.176 131 M CA 0.303 55.264 55.300 -0.565 0.000 1.150 131 M CB 0.172 32.572 32.600 -0.334 0.000 1.530 131 M HN 0.672 nan 8.290 nan 0.000 0.459 132 Y N 0.402 120.308 120.300 -0.657 0.000 2.850 132 Y HA -0.484 3.920 4.550 -0.243 0.000 0.469 132 Y C 1.730 177.248 175.900 -0.637 0.000 1.165 132 Y CA 1.988 59.679 58.100 -0.683 0.000 2.638 132 Y CB -1.458 36.705 38.460 -0.496 0.000 1.196 132 Y HN 0.822 nan 8.280 nan 0.000 0.625 133 D N 0.917 121.154 120.400 -0.272 0.000 2.315 133 D HA -0.158 4.342 4.640 -0.233 0.000 0.211 133 D C 0.862 177.101 176.300 -0.101 0.000 0.977 133 D CA 1.967 55.903 54.000 -0.106 0.000 0.894 133 D CB -0.402 40.450 40.800 0.087 0.000 0.910 133 D HN 0.618 nan 8.370 nan 0.000 0.490 134 K N 0.489 120.799 120.400 -0.150 0.000 2.399 134 K HA 0.254 4.434 4.320 -0.233 0.000 0.204 134 K C 1.078 177.533 176.600 -0.242 0.000 1.023 134 K CA -0.214 55.985 56.287 -0.146 0.000 1.127 134 K CB 1.297 33.738 32.500 -0.098 0.000 0.856 134 K HN 0.041 nan 8.250 nan 0.000 0.514 135 G N 1.927 110.517 108.800 -0.350 0.000 2.667 135 G HA2 0.041 3.861 3.960 -0.233 0.000 0.250 135 G HA3 0.041 3.861 3.960 -0.233 0.000 0.250 135 G C -1.873 172.752 174.900 -0.459 0.000 1.212 135 G CA -1.039 43.770 45.100 -0.485 0.000 0.874 135 G HN -0.129 nan 8.290 nan 0.000 0.561 136 P HA -0.070 nan 4.420 nan 0.000 0.219 136 P C 0.661 177.677 177.300 -0.473 0.000 1.146 136 P CA 0.985 63.704 63.100 -0.635 0.000 0.808 136 P CB 0.077 31.202 31.700 -0.958 0.000 0.779 137 F N -0.776 118.870 119.950 -0.507 0.000 2.730 137 F HA 0.248 4.622 4.527 -0.255 0.000 0.295 137 F C 1.702 177.233 175.800 -0.449 0.000 1.143 137 F CA -0.909 56.714 58.000 -0.628 0.000 1.367 137 F CB -1.047 37.220 39.000 -1.222 0.000 0.970 137 F HN -0.059 nan 8.300 nan 0.000 0.514 138 R N -1.281 119.143 120.500 -0.127 0.000 2.241 138 R HA -0.052 4.149 4.340 -0.233 0.000 0.224 138 R C 1.059 177.370 176.300 0.018 0.000 1.101 138 R CA 1.491 57.562 56.100 -0.050 0.000 0.995 138 R CB -0.700 29.561 30.300 -0.065 0.000 0.870 138 R HN 0.032 nan 8.270 nan 0.000 0.463 139 S N -0.291 115.428 115.700 0.032 0.000 2.556 139 S HA 0.159 4.489 4.470 -0.233 0.000 0.216 139 S C -0.152 174.562 174.600 0.190 0.000 0.970 139 S CA -0.230 58.032 58.200 0.103 0.000 0.912 139 S CB 0.280 63.542 63.200 0.104 0.000 0.790 139 S HN 0.270 nan 8.310 nan 0.000 0.504 140 K N 1.559 122.034 120.400 0.125 0.000 2.123 140 K HA 0.491 4.671 4.320 -0.233 0.000 0.248 140 K C -0.614 176.213 176.600 0.378 0.000 0.969 140 K CA -0.555 55.880 56.287 0.246 0.000 0.882 140 K CB 1.276 33.755 32.500 -0.035 0.000 1.080 140 K HN -0.021 nan 8.250 nan 0.000 0.441 141 K N 0.776 121.484 120.400 0.513 0.000 2.397 141 K HA 0.526 4.707 4.320 -0.233 0.000 0.253 141 K C -1.236 175.610 176.600 0.410 0.000 0.932 141 K CA -0.711 55.813 56.287 0.396 0.000 0.795 141 K CB 2.199 34.755 32.500 0.093 0.000 1.159 141 K HN 0.671 nan 8.250 nan 0.000 0.424 142 A N 2.156 125.124 122.820 0.248 0.000 2.355 142 A HA 0.788 4.968 4.320 -0.233 0.000 0.324 142 A C -0.916 176.734 177.584 0.109 0.000 1.117 142 A CA -0.683 51.349 52.037 -0.008 0.000 0.785 142 A CB 1.242 19.942 19.000 -0.500 0.000 1.254 142 A HN 0.384 nan 8.150 nan 0.000 0.453 143 V N 1.897 121.895 119.914 0.140 0.000 2.841 143 V HA 0.451 4.431 4.120 -0.233 0.000 0.310 143 V C -0.646 175.588 176.094 0.233 0.000 1.090 143 V CA -0.426 61.982 62.300 0.179 0.000 0.930 143 V CB 1.798 33.743 31.823 0.203 0.000 1.014 143 V HN 0.779 nan 8.190 nan 0.000 0.425 144 L N 2.605 123.925 121.223 0.162 0.000 2.287 144 L HA 0.567 4.768 4.340 -0.233 0.000 0.287 144 L C 0.188 176.990 176.870 -0.113 0.000 1.022 144 L CA -0.133 54.787 54.840 0.132 0.000 0.814 144 L CB 1.811 43.940 42.059 0.115 0.000 1.217 144 L HN 0.686 nan 8.230 nan 0.000 0.420 145 S N 5.233 120.802 115.700 -0.220 0.000 2.528 145 S HA 0.596 4.926 4.470 -0.233 0.000 0.303 145 S C -0.403 173.835 174.600 -0.603 0.000 1.123 145 S CA -0.536 57.363 58.200 -0.502 0.000 1.138 145 S CB -0.158 62.694 63.200 -0.580 0.000 0.984 145 S HN 0.410 nan 8.310 nan 0.000 0.474 146 I N 3.927 124.113 120.570 -0.639 0.000 2.460 146 I HA 0.462 4.492 4.170 -0.233 0.000 0.298 146 I C 0.497 176.299 176.117 -0.525 0.000 0.989 146 I CA -0.805 60.043 61.300 -0.754 0.000 1.173 146 I CB 2.208 39.766 38.000 -0.736 0.000 1.338 146 I HN 0.495 nan 8.210 nan 0.000 0.456 147 T N 0.606 114.916 114.554 -0.407 0.000 2.888 147 T HA 0.669 4.879 4.350 -0.233 0.000 0.284 147 T C -0.302 174.270 174.700 -0.213 0.000 1.017 147 T CA -0.610 61.347 62.100 -0.239 0.000 1.022 147 T CB 1.996 70.827 68.868 -0.062 0.000 1.013 147 T HN 0.563 nan 8.240 nan 0.000 0.465 148 T N 0.780 115.238 114.554 -0.160 0.000 2.906 148 T HA 0.645 4.856 4.350 -0.233 0.000 0.295 148 T C 1.205 175.929 174.700 0.039 0.000 1.075 148 T CA -0.296 61.767 62.100 -0.063 0.000 1.005 148 T CB 1.719 70.560 68.868 -0.045 0.000 1.136 148 T HN 0.860 nan 8.240 nan 0.000 0.498 149 G N 0.517 109.370 108.800 0.089 0.000 2.510 149 G HA2 0.375 4.195 3.960 -0.233 0.000 0.212 149 G HA3 0.375 4.195 3.960 -0.233 0.000 0.212 149 G C 0.795 175.818 174.900 0.206 0.000 1.151 149 G CA 0.235 45.396 45.100 0.101 0.000 0.817 149 G HN 0.888 nan 8.290 nan 0.000 0.534 150 G N 0.435 109.409 108.800 0.291 0.000 2.606 150 G HA2 0.413 4.233 3.960 -0.233 0.000 0.252 150 G HA3 0.413 4.233 3.960 -0.233 0.000 0.252 150 G C 0.455 175.556 174.900 0.336 0.000 1.206 150 G CA 0.541 45.836 45.100 0.324 0.000 0.861 150 G HN 0.616 nan 8.290 nan 0.000 0.561 151 S N -0.517 115.286 115.700 0.171 0.000 2.645 151 S HA 0.455 4.785 4.470 -0.233 0.000 0.266 151 S C 1.654 176.196 174.600 -0.096 0.000 1.258 151 S CA 0.032 58.273 58.200 0.067 0.000 0.990 151 S CB 1.418 64.601 63.200 -0.029 0.000 0.967 151 S HN 0.968 nan 8.310 nan 0.000 0.556 152 G N 0.658 109.181 108.800 -0.461 0.000 2.448 152 G HA2 -0.181 3.639 3.960 -0.233 0.000 0.219 152 G HA3 -0.181 3.639 3.960 -0.233 0.000 0.219 152 G C 1.586 176.235 174.900 -0.418 0.000 1.127 152 G CA 0.882 45.354 45.100 -1.046 0.000 0.766 152 G HN 0.972 nan 8.290 nan 0.000 0.552 153 S N 0.393 115.951 115.700 -0.236 0.000 2.383 153 S HA -0.050 4.280 4.470 -0.233 0.000 0.227 153 S C 2.362 176.869 174.600 -0.155 0.000 1.026 153 S CA 1.265 59.372 58.200 -0.156 0.000 0.981 153 S CB -0.378 62.747 63.200 -0.125 0.000 0.818 153 S HN 0.323 nan 8.310 nan 0.000 0.472 154 M N -0.219 119.263 119.600 -0.197 0.000 2.267 154 M HA -0.052 4.288 4.480 -0.233 0.000 0.263 154 M C 0.907 176.986 176.300 -0.370 0.000 1.063 154 M CA 1.525 56.616 55.300 -0.347 0.000 1.090 154 M CB -0.436 31.885 32.600 -0.465 0.000 1.392 154 M HN 0.408 nan 8.290 nan 0.000 0.422 155 Y N -0.524 119.737 120.300 -0.065 0.000 2.524 155 Y HA 0.175 4.591 4.550 -0.224 0.000 0.266 155 Y C 1.544 177.421 175.900 -0.039 0.000 1.180 155 Y CA -0.685 57.408 58.100 -0.012 0.000 1.244 155 Y CB -0.226 38.243 38.460 0.014 0.000 1.125 155 Y HN 0.113 nan 8.280 nan 0.000 0.524 156 S N -0.771 114.946 115.700 0.029 0.000 2.640 156 S HA 0.150 4.480 4.470 -0.233 0.000 0.262 156 S C 1.214 175.829 174.600 0.024 0.000 1.232 156 S CA -0.553 57.653 58.200 0.010 0.000 0.988 156 S CB 0.444 63.623 63.200 -0.035 0.000 1.034 156 S HN 0.340 nan 8.310 nan 0.000 0.569 157 L N 0.584 121.818 121.223 0.018 0.000 2.201 157 L HA -0.070 4.130 4.340 -0.233 0.000 0.212 157 L C 2.057 178.930 176.870 0.005 0.000 1.105 157 L CA 0.908 55.760 54.840 0.020 0.000 0.775 157 L CB -0.588 41.483 42.059 0.019 0.000 0.913 157 L HN 0.729 nan 8.230 nan 0.000 0.440 158 Q N 0.179 119.972 119.800 -0.012 0.000 2.188 158 Q HA 0.253 4.453 4.340 -0.233 0.000 0.212 158 Q C 0.551 176.523 176.000 -0.047 0.000 0.846 158 Q CA 0.058 55.846 55.803 -0.024 0.000 0.989 158 Q CB 0.380 29.103 28.738 -0.026 0.000 1.114 158 Q HN 0.224 nan 8.270 nan 0.000 0.488 159 G N 1.033 109.799 108.800 -0.056 0.000 2.448 159 G HA2 0.418 4.238 3.960 -0.233 0.000 0.285 159 G HA3 0.418 4.238 3.960 -0.233 0.000 0.285 159 G C 0.902 175.727 174.900 -0.126 0.000 1.176 159 G CA -0.732 44.299 45.100 -0.114 0.000 0.852 159 G HN 0.151 nan 8.290 nan 0.000 0.530 160 I N 0.401 120.845 120.570 -0.210 0.000 2.248 160 I HA -0.226 3.804 4.170 -0.233 0.000 0.248 160 I C 1.975 178.037 176.117 -0.091 0.000 1.107 160 I CA 1.002 62.188 61.300 -0.189 0.000 1.373 160 I CB -0.321 37.508 38.000 -0.286 0.000 1.055 160 I HN 0.459 nan 8.210 nan 0.000 0.418 161 H N 1.151 120.173 119.070 -0.080 0.000 2.529 161 H HA 0.199 4.616 4.556 -0.231 0.000 0.277 161 H C 1.384 176.802 175.328 0.150 0.000 0.999 161 H CA 0.590 56.679 56.048 0.069 0.000 1.256 161 H CB -0.570 29.034 29.762 -0.263 0.000 1.402 161 H HN 0.442 nan 8.280 nan 0.000 0.566 162 G N 1.032 109.919 108.800 0.145 0.000 2.829 162 G HA2 -0.263 3.557 3.960 -0.233 0.000 0.628 162 G HA3 -0.263 3.557 3.960 -0.233 0.000 0.628 162 G C -0.711 174.299 174.900 0.182 0.000 1.412 162 G CA -0.238 44.948 45.100 0.143 0.000 0.864 162 G HN 0.390 nan 8.290 nan 0.000 0.544 163 D N -0.165 120.317 120.400 0.137 0.000 2.662 163 D HA 0.159 4.660 4.640 -0.233 0.000 0.233 163 D C 1.626 178.025 176.300 0.165 0.000 1.129 163 D CA 0.646 54.727 54.000 0.135 0.000 0.851 163 D CB 0.620 41.473 40.800 0.087 0.000 1.152 163 D HN 0.623 nan 8.370 nan 0.000 0.507 164 M N 4.236 123.938 119.600 0.170 0.000 2.213 164 M HA -0.125 4.216 4.480 -0.233 0.000 0.263 164 M C 1.273 177.620 176.300 0.077 0.000 1.062 164 M CA 1.437 56.794 55.300 0.095 0.000 1.105 164 M CB -0.231 32.404 32.600 0.059 0.000 1.385 164 M HN 0.384 nan 8.290 nan 0.000 0.417 165 N N -0.297 118.463 118.700 0.099 0.000 2.205 165 N HA -0.137 4.463 4.740 -0.233 0.000 0.186 165 N C 1.654 177.258 175.510 0.157 0.000 1.015 165 N CA 1.704 54.823 53.050 0.116 0.000 0.862 165 N CB -0.258 38.289 38.487 0.099 0.000 0.986 165 N HN 0.329 nan 8.380 nan 0.000 0.429 166 V N 1.494 121.490 119.914 0.137 0.000 2.548 166 V HA -0.083 3.897 4.120 -0.233 0.000 0.249 166 V C 2.172 178.391 176.094 0.209 0.000 1.055 166 V CA 0.856 63.249 62.300 0.156 0.000 1.065 166 V CB -0.168 31.724 31.823 0.114 0.000 0.681 166 V HN 0.208 nan 8.190 nan 0.000 0.462 167 I N -0.557 120.111 120.570 0.163 0.000 2.439 167 I HA -0.186 3.844 4.170 -0.233 0.000 0.251 167 I C 2.160 178.357 176.117 0.133 0.000 1.139 167 I CA 1.333 62.718 61.300 0.141 0.000 1.438 167 I CB -0.187 37.806 38.000 -0.011 0.000 1.085 167 I HN 0.253 nan 8.210 nan 0.000 0.427 168 L N -0.312 120.989 121.223 0.131 0.000 2.109 168 L HA -0.186 4.014 4.340 -0.233 0.000 0.207 168 L C 2.490 179.467 176.870 0.178 0.000 1.086 168 L CA 0.984 55.900 54.840 0.126 0.000 0.760 168 L CB -0.686 41.439 42.059 0.110 0.000 0.910 168 L HN 0.532 nan 8.230 nan 0.000 0.437 169 W N 3.641 124.991 121.300 0.083 0.000 2.301 169 W HA -0.203 4.346 4.660 -0.185 0.000 0.325 169 W C -0.703 175.868 176.519 0.086 0.000 1.250 169 W CA 2.194 59.606 57.345 0.112 0.000 1.261 169 W CB -1.692 27.828 29.460 0.099 0.000 1.157 169 W HN 0.116 nan 8.180 nan 0.000 0.473 170 P HA -0.227 nan 4.420 nan 0.000 0.217 170 P C 1.781 178.941 177.300 -0.234 0.000 1.148 170 P CA 2.199 65.226 63.100 -0.121 0.000 0.828 170 P CB -0.368 31.372 31.700 0.066 0.000 0.783 171 I N -0.504 119.967 120.570 -0.164 0.000 2.296 171 I HA -0.142 3.889 4.170 -0.233 0.000 0.242 171 I C 2.828 178.805 176.117 -0.234 0.000 1.087 171 I CA 1.068 62.235 61.300 -0.222 0.000 1.393 171 I CB -0.811 37.113 38.000 -0.127 0.000 1.093 171 I HN -0.107 nan 8.210 nan 0.000 0.421 172 Q N -0.049 119.673 119.800 -0.130 0.000 2.172 172 Q HA -0.136 4.064 4.340 -0.233 0.000 0.200 172 Q C 2.308 178.197 176.000 -0.185 0.000 0.964 172 Q CA 1.712 57.484 55.803 -0.051 0.000 0.855 172 Q CB -0.031 28.790 28.738 0.137 0.000 0.918 172 Q HN 0.425 nan 8.270 nan 0.000 0.444 173 S N -0.143 115.301 115.700 -0.426 0.000 2.384 173 S HA 0.019 4.349 4.470 -0.233 0.000 0.217 173 S C 2.001 176.364 174.600 -0.395 0.000 1.041 173 S CA 0.806 58.590 58.200 -0.692 0.000 0.948 173 S CB -0.360 61.840 63.200 -1.665 0.000 0.872 173 S HN 0.411 nan 8.310 nan 0.000 0.512 174 G N 1.184 109.691 108.800 -0.488 0.000 2.448 174 G HA2 -0.021 3.799 3.960 -0.233 0.000 0.219 174 G HA3 -0.021 3.799 3.960 -0.233 0.000 0.219 174 G C 1.283 175.977 174.900 -0.343 0.000 1.127 174 G CA 1.048 45.938 45.100 -0.351 0.000 0.766 174 G HN 0.565 nan 8.290 nan 0.000 0.552 175 I N -0.832 119.556 120.570 -0.305 0.000 3.196 175 I HA 0.172 4.202 4.170 -0.233 0.000 0.248 175 I C 2.495 178.607 176.117 -0.008 0.000 1.105 175 I CA -0.014 61.123 61.300 -0.272 0.000 1.482 175 I CB -0.245 37.373 38.000 -0.637 0.000 1.400 175 I HN 0.009 nan 8.210 nan 0.000 0.464 176 L N 0.379 121.582 121.223 -0.033 0.000 2.005 176 L HA -0.222 3.979 4.340 -0.233 0.000 0.207 176 L C 2.775 179.817 176.870 0.288 0.000 1.072 176 L CA 1.732 56.696 54.840 0.206 0.000 0.744 176 L CB -0.840 41.252 42.059 0.054 0.000 0.895 176 L HN 0.346 nan 8.230 nan 0.000 0.433 177 H N -0.372 118.650 119.070 -0.079 0.000 2.428 177 H HA -0.184 4.221 4.556 -0.253 0.000 0.296 177 H C 1.914 177.180 175.328 -0.102 0.000 1.062 177 H CA 1.097 57.044 56.048 -0.167 0.000 1.350 177 H CB -0.171 29.155 29.762 -0.728 0.000 1.403 177 H HN 0.241 nan 8.280 nan 0.000 0.533 178 F N 0.042 119.734 119.950 -0.430 0.000 2.154 178 F HA -0.251 4.123 4.527 -0.255 0.000 0.301 178 F C 1.874 177.249 175.800 -0.708 0.000 1.087 178 F CA 1.488 58.863 58.000 -1.041 0.000 1.274 178 F CB -0.384 38.083 39.000 -0.888 0.000 1.009 178 F HN 0.202 nan 8.300 nan 0.000 0.485 179 C N 0.791 119.870 119.300 -0.369 0.000 2.576 179 C HA 0.417 4.737 4.460 -0.233 0.000 0.267 179 C C 1.998 176.682 174.990 -0.511 0.000 1.364 179 C CA 0.683 59.414 59.018 -0.478 0.000 1.723 179 C CB -1.018 26.570 27.740 -0.254 0.000 1.778 179 C HN 0.918 nan 8.230 nan 0.000 0.572 180 G N -0.252 108.319 108.800 -0.380 0.000 2.307 180 G HA2 -0.209 3.611 3.960 -0.233 0.000 0.210 180 G HA3 -0.209 3.611 3.960 -0.233 0.000 0.210 180 G C 0.096 174.977 174.900 -0.032 0.000 1.005 180 G CA -0.484 44.444 45.100 -0.288 0.000 0.634 180 G HN 0.300 nan 8.290 nan 0.000 0.496 181 F N 2.605 122.620 119.950 0.108 0.000 2.637 181 F HA 0.245 4.755 4.527 -0.028 0.000 0.372 181 F C 1.451 177.396 175.800 0.242 0.000 1.107 181 F CA 0.959 59.083 58.000 0.207 0.000 1.325 181 F CB 0.462 39.613 39.000 0.251 0.000 1.016 181 F HN 0.209 nan 8.300 nan 0.000 0.593 182 Q N 3.060 123.134 119.800 0.457 0.000 2.390 182 Q HA 0.347 4.547 4.340 -0.233 0.000 0.249 182 Q C -0.892 175.288 176.000 0.300 0.000 0.996 182 Q CA -0.672 55.315 55.803 0.306 0.000 0.899 182 Q CB 1.333 30.169 28.738 0.163 0.000 1.216 182 Q HN 0.313 nan 8.270 nan 0.000 0.465 183 V N 4.945 125.037 119.914 0.296 0.000 2.455 183 V HA 0.184 4.164 4.120 -0.233 0.000 0.273 183 V C 0.445 176.658 176.094 0.199 0.000 1.045 183 V CA -0.220 62.234 62.300 0.256 0.000 0.976 183 V CB 0.195 32.202 31.823 0.307 0.000 0.993 183 V HN 0.645 nan 8.190 nan 0.000 0.475 184 L N 3.241 124.556 121.223 0.153 0.000 2.439 184 L HA 0.430 4.630 4.340 -0.233 0.000 0.259 184 L C 0.807 177.741 176.870 0.105 0.000 1.129 184 L CA -0.702 54.207 54.840 0.115 0.000 0.803 184 L CB 0.738 42.864 42.059 0.112 0.000 1.161 184 L HN 0.596 nan 8.230 nan 0.000 0.462 185 E N 2.505 122.754 120.200 0.082 0.000 2.529 185 E HA -0.011 4.199 4.350 -0.233 0.000 0.259 185 E C -2.136 174.494 176.600 0.051 0.000 0.966 185 E CA -1.189 55.247 56.400 0.060 0.000 0.937 185 E CB 0.180 29.911 29.700 0.051 0.000 0.923 185 E HN 0.259 nan 8.360 nan 0.000 0.468 186 P HA -0.035 nan 4.420 nan 0.000 0.272 186 P C -0.888 176.345 177.300 -0.112 0.000 1.223 186 P CA -0.206 62.869 63.100 -0.043 0.000 0.784 186 P CB 0.758 32.422 31.700 -0.060 0.000 0.923 187 Q N 1.938 121.598 119.800 -0.233 0.000 2.398 187 Q HA 0.389 4.589 4.340 -0.233 0.000 0.251 187 Q C -1.123 174.629 176.000 -0.413 0.000 0.999 187 Q CA -0.080 55.506 55.803 -0.363 0.000 0.874 187 Q CB -0.293 27.983 28.738 -0.769 0.000 1.215 187 Q HN 0.367 nan 8.270 nan 0.000 0.470 188 L N 3.457 124.465 121.223 -0.357 0.000 2.280 188 L HA 0.532 4.732 4.340 -0.233 0.000 0.287 188 L C -0.091 176.464 176.870 -0.526 0.000 1.023 188 L CA -0.724 53.807 54.840 -0.515 0.000 0.819 188 L CB 1.607 43.333 42.059 -0.556 0.000 1.212 188 L HN 0.612 nan 8.230 nan 0.000 0.420 189 T N -0.327 113.915 114.554 -0.519 0.000 2.893 189 T HA 0.466 4.676 4.350 -0.233 0.000 0.324 189 T C -0.415 174.079 174.700 -0.342 0.000 1.082 189 T CA -0.519 61.385 62.100 -0.326 0.000 0.983 189 T CB 0.126 68.901 68.868 -0.155 0.000 1.005 189 T HN 0.174 nan 8.240 nan 0.000 0.475 190 Y N 2.368 122.614 120.300 -0.090 0.000 2.314 190 Y HA 0.335 4.749 4.550 -0.227 0.000 0.334 190 Y C 1.613 177.493 175.900 -0.033 0.000 1.266 190 Y CA -0.082 57.987 58.100 -0.051 0.000 1.391 190 Y CB 0.676 39.133 38.460 -0.006 0.000 1.306 190 Y HN 0.967 nan 8.280 nan 0.000 0.558 191 S N 0.391 116.220 115.700 0.215 0.000 3.237 191 S HA -0.279 4.051 4.470 -0.233 0.000 0.329 191 S C 0.880 175.497 174.600 0.028 0.000 0.881 191 S CA 0.530 58.824 58.200 0.157 0.000 1.297 191 S CB -1.682 61.660 63.200 0.236 0.000 0.866 191 S HN 0.702 nan 8.310 nan 0.000 0.473 192 I N 1.430 121.954 120.570 -0.076 0.000 2.567 192 I HA 0.093 4.123 4.170 -0.233 0.000 0.257 192 I C 2.071 178.049 176.117 -0.230 0.000 1.184 192 I CA 1.587 62.753 61.300 -0.224 0.000 1.451 192 I CB -0.898 36.927 38.000 -0.292 0.000 1.089 192 I HN 0.580 nan 8.210 nan 0.000 0.441 193 G N -0.911 107.761 108.800 -0.214 0.000 2.534 193 G HA2 -0.160 3.660 3.960 -0.233 0.000 0.217 193 G HA3 -0.160 3.660 3.960 -0.233 0.000 0.217 193 G C 1.210 175.847 174.900 -0.438 0.000 1.128 193 G CA 0.436 45.339 45.100 -0.329 0.000 0.784 193 G HN 0.554 nan 8.290 nan 0.000 0.542 194 H N -0.052 118.984 119.070 -0.057 0.000 2.528 194 H HA 0.190 4.605 4.556 -0.234 0.000 0.282 194 H C -0.085 175.208 175.328 -0.060 0.000 1.097 194 H CA 0.028 56.049 56.048 -0.045 0.000 1.121 194 H CB 0.427 30.174 29.762 -0.026 0.000 1.590 194 H HN 0.060 nan 8.280 nan 0.000 0.553 195 T N 3.348 117.883 114.554 -0.031 0.000 2.767 195 T HA 0.262 4.472 4.350 -0.233 0.000 0.284 195 T C -2.308 172.346 174.700 -0.078 0.000 0.973 195 T CA -1.434 60.627 62.100 -0.065 0.000 0.996 195 T CB 2.015 70.798 68.868 -0.142 0.000 0.927 195 T HN 0.031 nan 8.240 nan 0.000 0.456 196 P HA 0.067 nan 4.420 nan 0.000 0.267 196 P C 0.670 177.944 177.300 -0.044 0.000 1.195 196 P CA -0.092 62.989 63.100 -0.033 0.000 0.773 196 P CB 0.421 32.110 31.700 -0.018 0.000 0.837 197 A N 3.225 126.028 122.820 -0.028 0.000 1.908 197 A HA -0.242 3.938 4.320 -0.233 0.000 0.218 197 A C 1.780 179.361 177.584 -0.005 0.000 1.181 197 A CA 2.161 54.188 52.037 -0.017 0.000 0.627 197 A CB -1.296 17.702 19.000 -0.004 0.000 0.818 197 A HN 0.712 nan 8.150 nan 0.000 0.445 198 D N 0.393 120.791 120.400 -0.002 0.000 2.144 198 D HA -0.079 4.421 4.640 -0.233 0.000 0.199 198 D C 1.957 178.261 176.300 0.007 0.000 0.984 198 D CA 1.438 55.442 54.000 0.007 0.000 0.834 198 D CB -0.673 40.130 40.800 0.006 0.000 0.955 198 D HN 0.423 nan 8.370 nan 0.000 0.465 199 A N 1.409 124.223 122.820 -0.010 0.000 1.873 199 A HA -0.154 4.027 4.320 -0.233 0.000 0.215 199 A C 2.405 179.976 177.584 -0.022 0.000 1.186 199 A CA 1.285 53.313 52.037 -0.016 0.000 0.616 199 A CB -0.595 18.385 19.000 -0.034 0.000 0.823 199 A HN 0.109 nan 8.150 nan 0.000 0.442 200 R N -0.406 120.058 120.500 -0.061 0.000 2.105 200 R HA -0.107 4.093 4.340 -0.233 0.000 0.239 200 R C 1.940 178.310 176.300 0.118 0.000 1.135 200 R CA 1.458 57.510 56.100 -0.080 0.000 0.967 200 R CB -0.457 29.750 30.300 -0.154 0.000 0.861 200 R HN 0.487 nan 8.270 nan 0.000 0.442 201 I N 1.148 121.769 120.570 0.084 0.000 2.179 201 I HA -0.251 3.779 4.170 -0.233 0.000 0.242 201 I C 2.245 178.421 176.117 0.098 0.000 1.088 201 I CA 1.446 62.805 61.300 0.099 0.000 1.357 201 I CB -1.103 36.932 38.000 0.059 0.000 1.051 201 I HN 0.210 nan 8.210 nan 0.000 0.409 202 Q N 0.592 120.436 119.800 0.073 0.000 2.119 202 Q HA -0.058 4.142 4.340 -0.233 0.000 0.201 202 Q C 2.380 178.439 176.000 0.098 0.000 0.972 202 Q CA 1.178 57.023 55.803 0.070 0.000 0.847 202 Q CB -0.382 28.384 28.738 0.047 0.000 0.903 202 Q HN 0.538 nan 8.270 nan 0.000 0.433 203 I N 0.703 121.344 120.570 0.118 0.000 2.163 203 I HA -0.301 3.729 4.170 -0.233 0.000 0.243 203 I C 2.299 178.548 176.117 0.219 0.000 1.085 203 I CA 1.085 62.483 61.300 0.162 0.000 1.347 203 I CB -0.360 37.760 38.000 0.199 0.000 1.044 203 I HN 0.133 nan 8.210 nan 0.000 0.408 204 L N 0.140 121.509 121.223 0.244 0.000 2.083 204 L HA -0.209 3.991 4.340 -0.233 0.000 0.209 204 L C 2.632 179.594 176.870 0.155 0.000 1.083 204 L CA 1.175 56.124 54.840 0.181 0.000 0.752 204 L CB -0.523 41.611 42.059 0.126 0.000 0.899 204 L HN 0.241 nan 8.230 nan 0.000 0.433 205 E N -0.025 120.246 120.200 0.118 0.000 2.107 205 E HA -0.111 4.100 4.350 -0.233 0.000 0.191 205 E C 2.189 178.845 176.600 0.093 0.000 0.982 205 E CA 1.188 57.636 56.400 0.080 0.000 0.809 205 E CB -0.351 29.385 29.700 0.060 0.000 0.756 205 E HN 0.479 nan 8.360 nan 0.000 0.459 206 G N 0.103 108.978 108.800 0.126 0.000 2.421 206 G HA2 -0.229 3.591 3.960 -0.233 0.000 0.217 206 G HA3 -0.229 3.591 3.960 -0.233 0.000 0.217 206 G C 1.463 176.490 174.900 0.211 0.000 1.143 206 G CA 0.362 45.541 45.100 0.133 0.000 0.784 206 G HN 0.345 nan 8.290 nan 0.000 0.541 207 W N 1.478 122.766 121.300 -0.020 0.000 2.378 207 W HA -0.068 4.444 4.660 -0.246 0.000 0.313 207 W C 2.393 178.877 176.519 -0.059 0.000 1.197 207 W CA 1.070 58.386 57.345 -0.048 0.000 1.304 207 W CB 0.141 29.555 29.460 -0.076 0.000 1.148 207 W HN 0.162 nan 8.180 nan 0.000 0.494 208 K N 0.161 120.536 120.400 -0.042 0.000 2.057 208 K HA -0.210 3.971 4.320 -0.233 0.000 0.207 208 K C 2.086 178.601 176.600 -0.142 0.000 1.049 208 K CA 1.123 57.283 56.287 -0.211 0.000 0.931 208 K CB -0.423 32.008 32.500 -0.115 0.000 0.714 208 K HN -0.095 nan 8.250 nan 0.000 0.440 209 K N 1.487 121.865 120.400 -0.036 0.000 2.097 209 K HA -0.108 4.072 4.320 -0.233 0.000 0.205 209 K C 2.084 178.676 176.600 -0.013 0.000 1.050 209 K CA 1.058 57.338 56.287 -0.013 0.000 0.938 209 K CB -0.060 32.455 32.500 0.025 0.000 0.718 209 K HN 0.093 nan 8.250 nan 0.000 0.442 210 R N 0.552 121.056 120.500 0.007 0.000 2.075 210 R HA -0.024 4.176 4.340 -0.233 0.000 0.232 210 R C 2.247 178.506 176.300 -0.068 0.000 1.126 210 R CA 0.914 57.032 56.100 0.029 0.000 0.963 210 R CB -0.232 30.168 30.300 0.166 0.000 0.858 210 R HN 0.122 nan 8.270 nan 0.000 0.435 211 L N 0.805 121.871 121.223 -0.263 0.000 2.549 211 L HA -0.109 4.091 4.340 -0.233 0.000 0.230 211 L C 1.865 178.637 176.870 -0.163 0.000 1.162 211 L CA 0.973 55.595 54.840 -0.364 0.000 0.834 211 L CB -0.230 41.416 42.059 -0.689 0.000 0.947 211 L HN 0.287 nan 8.230 nan 0.000 0.452 212 E N 0.097 120.255 120.200 -0.070 0.000 2.208 212 E HA -0.075 4.135 4.350 -0.233 0.000 0.193 212 E C 0.641 177.303 176.600 0.104 0.000 0.988 212 E CA 0.628 57.042 56.400 0.023 0.000 0.828 212 E CB 0.183 29.890 29.700 0.012 0.000 0.763 212 E HN 0.467 nan 8.360 nan 0.000 0.478 213 N N 0.211 118.971 118.700 0.099 0.000 2.451 213 N HA 0.059 4.659 4.740 -0.233 0.000 0.271 213 N C 0.589 176.197 175.510 0.163 0.000 1.410 213 N CA 0.044 53.180 53.050 0.144 0.000 0.884 213 N CB 0.865 39.412 38.487 0.100 0.000 1.332 213 N HN 0.061 nan 8.380 nan 0.000 0.498 214 I N 0.200 120.876 120.570 0.176 0.000 2.315 214 I HA -0.082 3.948 4.170 -0.233 0.000 0.248 214 I C 2.013 178.291 176.117 0.268 0.000 1.117 214 I CA 1.259 62.661 61.300 0.170 0.000 1.404 214 I CB -0.069 37.980 38.000 0.083 0.000 1.071 214 I HN 0.372 nan 8.210 nan 0.000 0.419 215 W N 1.246 122.667 121.300 0.201 0.000 2.392 215 W HA -0.198 4.318 4.660 -0.240 0.000 0.279 215 W C 1.172 177.771 176.519 0.134 0.000 1.225 215 W CA 1.303 58.775 57.345 0.211 0.000 1.233 215 W CB -0.059 29.556 29.460 0.258 0.000 1.122 215 W HN 0.210 nan 8.180 nan 0.000 0.561 216 D N 0.515 121.029 120.400 0.189 0.000 2.349 216 D HA -0.019 4.481 4.640 -0.233 0.000 0.224 216 D C 0.022 176.332 176.300 0.016 0.000 1.029 216 D CA 0.661 54.707 54.000 0.076 0.000 0.879 216 D CB -0.092 40.779 40.800 0.118 0.000 0.906 216 D HN 0.301 nan 8.370 nan 0.000 0.528 217 E N 0.984 121.193 120.200 0.014 0.000 2.383 217 E HA 0.115 4.325 4.350 -0.233 0.000 0.264 217 E C 0.442 177.029 176.600 -0.021 0.000 1.050 217 E CA -0.020 56.388 56.400 0.012 0.000 0.896 217 E CB 0.767 30.492 29.700 0.041 0.000 0.982 217 E HN 0.028 nan 8.360 nan 0.000 0.424 218 T N 0.994 115.549 114.554 0.002 0.000 2.794 218 T HA 0.286 4.496 4.350 -0.233 0.000 0.296 218 T C -2.048 172.664 174.700 0.019 0.000 0.949 218 T CA -1.749 60.353 62.100 0.004 0.000 1.101 218 T CB 0.892 69.769 68.868 0.016 0.000 0.905 218 T HN 0.195 nan 8.240 nan 0.000 0.516 219 P HA 0.271 nan 4.420 nan 0.000 0.274 219 P C 0.230 177.558 177.300 0.046 0.000 1.256 219 P CA -0.781 62.351 63.100 0.053 0.000 0.795 219 P CB 0.822 32.569 31.700 0.078 0.000 1.038 220 L N 0.159 121.400 121.223 0.030 0.000 2.482 220 L HA 0.051 4.251 4.340 -0.233 0.000 0.273 220 L C 0.839 177.585 176.870 -0.206 0.000 1.228 220 L CA -0.151 54.636 54.840 -0.088 0.000 0.827 220 L CB -0.407 41.557 42.059 -0.159 0.000 1.099 220 L HN 0.397 nan 8.230 nan 0.000 0.494 221 Y N 1.407 121.486 120.300 -0.368 0.000 2.327 221 Y HA 0.451 4.865 4.550 -0.227 0.000 0.336 221 Y C -0.862 174.693 175.900 -0.575 0.000 1.035 221 Y CA -0.402 57.505 58.100 -0.320 0.000 1.165 221 Y CB 0.580 38.952 38.460 -0.146 0.000 1.181 221 Y HN 0.173 nan 8.280 nan 0.000 0.494 222 F N 3.695 123.107 119.950 -0.896 0.000 2.565 222 F HA 0.675 5.061 4.527 -0.235 0.000 0.313 222 F C 0.048 175.364 175.800 -0.807 0.000 1.091 222 F CA -1.165 56.494 58.000 -0.569 0.000 0.915 222 F CB 1.456 40.201 39.000 -0.424 0.000 1.208 222 F HN 0.650 nan 8.300 nan 0.000 0.453 223 A N 4.073 126.842 122.820 -0.086 0.000 2.520 223 A HA 0.456 4.636 4.320 -0.233 0.000 0.245 223 A C -2.359 175.334 177.584 0.182 0.000 1.072 223 A CA -1.053 51.034 52.037 0.083 0.000 0.761 223 A CB -0.676 18.485 19.000 0.269 0.000 1.004 223 A HN 0.398 nan 8.150 nan 0.000 0.499 224 P HA 0.120 nan 4.420 nan 0.000 0.279 224 P C 0.736 178.208 177.300 0.287 0.000 1.239 224 P CA -0.099 63.123 63.100 0.203 0.000 0.789 224 P CB 1.215 33.011 31.700 0.160 0.000 0.933 225 S N 1.011 116.857 115.700 0.244 0.000 2.493 225 S HA -0.168 4.162 4.470 -0.233 0.000 0.243 225 S C 1.661 176.440 174.600 0.297 0.000 0.991 225 S CA 1.286 59.659 58.200 0.288 0.000 0.957 225 S CB -1.338 61.952 63.200 0.150 0.000 0.756 225 S HN 0.604 nan 8.310 nan 0.000 0.521 226 S N 1.819 117.636 115.700 0.195 0.000 2.507 226 S HA 0.131 4.462 4.470 -0.233 0.000 0.235 226 S C 1.552 176.203 174.600 0.085 0.000 0.988 226 S CA 0.489 58.763 58.200 0.123 0.000 0.944 226 S CB -0.756 62.495 63.200 0.086 0.000 0.762 226 S HN 0.623 nan 8.310 nan 0.000 0.526 227 L N -0.752 120.512 121.223 0.068 0.000 2.509 227 L HA 0.374 4.574 4.340 -0.233 0.000 0.222 227 L C -0.222 176.457 176.870 -0.318 0.000 1.123 227 L CA 0.054 54.782 54.840 -0.186 0.000 0.856 227 L CB -0.293 41.526 42.059 -0.401 0.000 0.985 227 L HN 0.231 nan 8.230 nan 0.000 0.456 228 F N -0.843 119.112 119.950 0.009 0.000 2.492 228 F HA 0.295 4.684 4.527 -0.229 0.000 0.327 228 F C 0.445 176.258 175.800 0.023 0.000 1.079 228 F CA -1.437 56.577 58.000 0.024 0.000 0.967 228 F CB 0.676 39.716 39.000 0.067 0.000 1.169 228 F HN -0.268 nan 8.300 nan 0.000 0.472 229 D N 2.775 123.284 120.400 0.181 0.000 2.416 229 D HA 0.141 4.641 4.640 -0.233 0.000 0.240 229 D C 0.202 176.468 176.300 -0.056 0.000 1.250 229 D CA 0.082 54.105 54.000 0.038 0.000 0.967 229 D CB 0.205 40.995 40.800 -0.016 0.000 1.059 229 D HN 0.453 nan 8.370 nan 0.000 0.512 230 L N 3.944 125.164 121.223 -0.005 0.000 3.053 230 L HA 0.050 4.250 4.340 -0.233 0.000 0.244 230 L C 0.130 176.751 176.870 -0.415 0.000 1.430 230 L CA -0.269 54.548 54.840 -0.038 0.000 1.143 230 L CB -1.369 40.780 42.059 0.151 0.000 1.539 230 L HN 0.296 nan 8.230 nan 0.000 0.442 231 N N -2.203 115.953 118.700 -0.906 0.000 2.324 231 N HA 0.238 4.838 4.740 -0.233 0.000 0.285 231 N C 0.168 175.113 175.510 -0.942 0.000 1.076 231 N CA -0.855 51.752 53.050 -0.737 0.000 0.864 231 N CB 0.628 38.980 38.487 -0.226 0.000 1.632 231 N HN -0.143 nan 8.380 nan 0.000 0.478 232 F N 0.361 120.012 119.950 -0.499 0.000 2.087 232 F HA -0.219 4.168 4.527 -0.232 0.000 0.299 232 F C 2.583 178.310 175.800 -0.121 0.000 1.100 232 F CA 1.821 59.730 58.000 -0.152 0.000 1.226 232 F CB -0.362 38.669 39.000 0.051 0.000 0.983 232 F HN 0.638 nan 8.300 nan 0.000 0.479 233 Q N 0.525 120.381 119.800 0.094 0.000 2.248 233 Q HA -0.177 4.023 4.340 -0.233 0.000 0.208 233 Q C 1.817 177.813 176.000 -0.006 0.000 0.984 233 Q CA 1.777 57.605 55.803 0.042 0.000 0.875 233 Q CB -0.370 28.382 28.738 0.024 0.000 0.910 233 Q HN 0.389 nan 8.270 nan 0.000 0.433 234 A N -1.640 121.129 122.820 -0.086 0.000 2.267 234 A HA 0.461 4.641 4.320 -0.233 0.000 0.213 234 A C 1.467 179.023 177.584 -0.047 0.000 1.192 234 A CA 0.594 52.586 52.037 -0.076 0.000 0.851 234 A CB -0.262 18.671 19.000 -0.112 0.000 0.881 234 A HN 0.615 nan 8.150 nan 0.000 0.494 235 G N -1.362 107.405 108.800 -0.056 0.000 2.160 235 G HA2 -0.253 3.568 3.960 -0.233 0.000 0.251 235 G HA3 -0.253 3.568 3.960 -0.233 0.000 0.251 235 G C 0.313 175.339 174.900 0.209 0.000 1.008 235 G CA -0.104 45.059 45.100 0.104 0.000 0.724 235 G HN 0.910 nan 8.290 nan 0.000 0.514 236 F N -2.261 117.710 119.950 0.035 0.000 2.943 236 F HA -0.205 4.186 4.527 -0.228 0.000 0.258 236 F C 1.147 177.040 175.800 0.155 0.000 0.995 236 F CA 1.047 59.079 58.000 0.053 0.000 0.896 236 F CB -1.537 37.456 39.000 -0.011 0.000 0.821 236 F HN 0.398 nan 8.300 nan 0.000 0.828 237 L N -0.057 121.310 121.223 0.240 0.000 2.358 237 L HA 0.491 4.691 4.340 -0.233 0.000 0.268 237 L C 0.767 177.788 176.870 0.251 0.000 1.032 237 L CA -1.125 53.873 54.840 0.265 0.000 0.805 237 L CB 1.248 43.392 42.059 0.142 0.000 1.253 237 L HN 0.186 nan 8.230 nan 0.000 0.452 238 M N 1.657 121.345 119.600 0.145 0.000 2.248 238 M HA 0.055 4.396 4.480 -0.233 0.000 0.345 238 M C -0.092 176.145 176.300 -0.104 0.000 1.243 238 M CA 0.198 55.374 55.300 -0.206 0.000 1.090 238 M CB 0.288 32.683 32.600 -0.342 0.000 1.683 238 M HN 0.381 nan 8.290 nan 0.000 0.450 239 K N 3.776 124.102 120.400 -0.123 0.000 2.485 239 K HA -0.058 4.122 4.320 -0.233 0.000 0.277 239 K C 0.651 177.211 176.600 -0.066 0.000 0.990 239 K CA 0.117 56.365 56.287 -0.065 0.000 0.994 239 K CB 0.540 33.006 32.500 -0.057 0.000 0.906 239 K HN 0.585 nan 8.250 nan 0.000 0.488 240 K N 2.109 122.486 120.400 -0.038 0.000 2.103 240 K HA -0.214 3.966 4.320 -0.233 0.000 0.207 240 K C 1.541 178.119 176.600 -0.036 0.000 1.048 240 K CA 1.722 57.990 56.287 -0.032 0.000 0.930 240 K CB 0.033 32.522 32.500 -0.018 0.000 0.716 240 K HN 0.450 nan 8.250 nan 0.000 0.444 241 E N 0.124 120.303 120.200 -0.035 0.000 2.085 241 E HA -0.158 4.052 4.350 -0.233 0.000 0.194 241 E C 1.916 178.490 176.600 -0.044 0.000 0.994 241 E CA 1.176 57.557 56.400 -0.032 0.000 0.801 241 E CB -0.256 29.428 29.700 -0.027 0.000 0.743 241 E HN 0.037 nan 8.360 nan 0.000 0.453 242 V N 1.045 120.919 119.914 -0.067 0.000 2.379 242 V HA -0.242 3.738 4.120 -0.233 0.000 0.245 242 V C 2.213 178.254 176.094 -0.088 0.000 1.044 242 V CA 1.711 63.957 62.300 -0.090 0.000 1.036 242 V CB -0.571 31.160 31.823 -0.153 0.000 0.664 242 V HN 0.261 nan 8.190 nan 0.000 0.453 243 Q N -0.158 119.591 119.800 -0.085 0.000 2.124 243 Q HA -0.235 3.965 4.340 -0.233 0.000 0.202 243 Q C 2.005 177.980 176.000 -0.042 0.000 0.977 243 Q CA 1.747 57.510 55.803 -0.066 0.000 0.850 243 Q CB -0.281 28.427 28.738 -0.051 0.000 0.901 243 Q HN 0.642 nan 8.270 nan 0.000 0.429 244 D N 0.845 121.223 120.400 -0.036 0.000 2.117 244 D HA -0.124 4.376 4.640 -0.233 0.000 0.198 244 D C 1.536 177.823 176.300 -0.022 0.000 0.982 244 D CA 1.031 55.016 54.000 -0.024 0.000 0.828 244 D CB -0.112 40.676 40.800 -0.020 0.000 0.967 244 D HN 0.297 nan 8.370 nan 0.000 0.464 245 E N 0.290 120.474 120.200 -0.026 0.000 2.204 245 E HA -0.108 4.103 4.350 -0.233 0.000 0.194 245 E C 1.572 178.162 176.600 -0.017 0.000 0.989 245 E CA 0.562 56.950 56.400 -0.020 0.000 0.824 245 E CB 0.151 29.838 29.700 -0.022 0.000 0.756 245 E HN 0.257 nan 8.360 nan 0.000 0.477 246 E N 0.653 120.839 120.200 -0.024 0.000 2.371 246 E HA -0.052 4.158 4.350 -0.233 0.000 0.194 246 E C 1.540 178.134 176.600 -0.010 0.000 1.012 246 E CA 0.304 56.695 56.400 -0.016 0.000 0.860 246 E CB 0.087 29.771 29.700 -0.027 0.000 0.811 246 E HN 0.211 nan 8.360 nan 0.000 0.502 247 K N 1.315 121.706 120.400 -0.014 0.000 2.160 247 K HA -0.113 4.067 4.320 -0.233 0.000 0.206 247 K C 1.420 178.015 176.600 -0.008 0.000 1.047 247 K CA 1.322 57.602 56.287 -0.011 0.000 0.930 247 K CB -0.059 32.434 32.500 -0.012 0.000 0.720 247 K HN 0.178 nan 8.250 nan 0.000 0.450 248 N N 0.793 119.489 118.700 -0.005 0.000 2.336 248 N HA -0.025 4.575 4.740 -0.233 0.000 0.189 248 N C -0.115 175.398 175.510 0.005 0.000 1.113 248 N CA 0.262 53.310 53.050 -0.002 0.000 0.858 248 N CB 0.279 38.765 38.487 -0.001 0.000 0.970 248 N HN -0.032 nan 8.380 nan 0.000 0.471 249 K N 1.572 121.979 120.400 0.012 0.000 2.237 249 K HA 0.107 4.287 4.320 -0.233 0.000 0.270 249 K C 0.994 177.609 176.600 0.024 0.000 1.015 249 K CA -0.223 56.086 56.287 0.035 0.000 0.949 249 K CB 2.062 34.590 32.500 0.047 0.000 0.976 249 K HN 0.038 nan 8.250 nan 0.000 0.472 250 K N 1.244 121.672 120.400 0.046 0.000 2.166 250 K HA 0.072 4.252 4.320 -0.233 0.000 0.201 250 K C -0.117 176.356 176.600 -0.212 0.000 1.052 250 K CA 0.631 56.867 56.287 -0.085 0.000 0.969 250 K CB 0.272 32.712 32.500 -0.101 0.000 0.761 250 K HN 0.339 nan 8.250 nan 0.000 0.459 251 F N 0.454 120.401 119.950 -0.005 0.000 2.432 251 F HA 0.392 4.778 4.527 -0.234 0.000 0.329 251 F C 1.168 176.975 175.800 0.013 0.000 1.076 251 F CA -0.760 57.241 58.000 0.002 0.000 1.018 251 F CB 1.312 40.306 39.000 -0.010 0.000 1.201 251 F HN -0.014 nan 8.300 nan 0.000 0.489 252 G N 1.052 109.982 108.800 0.218 0.000 2.588 252 G HA2 0.313 4.133 3.960 -0.233 0.000 0.278 252 G HA3 0.313 4.133 3.960 -0.233 0.000 0.278 252 G C 0.650 175.659 174.900 0.182 0.000 1.307 252 G CA -0.585 44.610 45.100 0.158 0.000 1.016 252 G HN 0.685 nan 8.290 nan 0.000 0.503 253 L N -0.417 120.920 121.223 0.191 0.000 2.249 253 L HA 0.195 4.395 4.340 -0.233 0.000 0.207 253 L C 1.404 178.480 176.870 0.343 0.000 1.090 253 L CA 1.089 56.093 54.840 0.273 0.000 0.802 253 L CB -0.418 41.833 42.059 0.320 0.000 0.947 253 L HN 0.682 nan 8.230 nan 0.000 0.453 254 S N -3.288 112.561 115.700 0.247 0.000 2.724 254 S HA 0.246 4.577 4.470 -0.233 0.000 0.278 254 S C 0.397 174.970 174.600 -0.045 0.000 1.190 254 S CA -0.563 57.733 58.200 0.160 0.000 0.860 254 S CB 1.520 64.879 63.200 0.264 0.000 1.206 254 S HN -0.262 nan 8.310 nan 0.000 0.507 255 V N 1.347 121.129 119.914 -0.220 0.000 2.295 255 V HA 0.019 3.999 4.120 -0.233 0.000 0.246 255 V C 2.668 178.329 176.094 -0.722 0.000 1.049 255 V CA 2.645 64.713 62.300 -0.387 0.000 1.024 255 V CB -1.442 30.208 31.823 -0.287 0.000 0.648 255 V HN 1.048 nan 8.190 nan 0.000 0.447 256 G N -1.615 106.115 108.800 -1.783 0.000 2.464 256 G HA2 -0.147 3.673 3.960 -0.233 0.000 0.217 256 G HA3 -0.147 3.673 3.960 -0.233 0.000 0.217 256 G C 0.763 175.220 174.900 -0.738 0.000 1.138 256 G CA 0.225 44.441 45.100 -1.474 0.000 0.793 256 G HN 0.672 nan 8.290 nan 0.000 0.539 257 H N -0.732 118.169 119.070 -0.281 0.000 2.476 257 H HA 0.259 4.675 4.556 -0.233 0.000 0.256 257 H C 1.235 176.489 175.328 -0.123 0.000 1.321 257 H CA -0.400 55.574 56.048 -0.125 0.000 1.056 257 H CB 0.111 29.927 29.762 0.091 0.000 1.643 257 H HN 0.627 nan 8.280 nan 0.000 0.541 258 H N -0.530 118.527 119.070 -0.022 0.000 2.495 258 H HA 0.019 4.433 4.556 -0.236 0.000 0.287 258 H C 0.975 176.322 175.328 0.033 0.000 1.033 258 H CA 0.594 56.641 56.048 -0.002 0.000 1.307 258 H CB 0.149 29.879 29.762 -0.054 0.000 1.401 258 H HN 0.288 nan 8.280 nan 0.000 0.555 259 L N 0.054 121.048 121.223 -0.382 0.000 4.040 259 L HA -0.273 3.927 4.340 -0.233 0.000 0.410 259 L C 1.446 178.285 176.870 -0.052 0.000 1.187 259 L CA 0.561 55.292 54.840 -0.181 0.000 0.956 259 L CB -1.870 40.163 42.059 -0.043 0.000 2.022 259 L HN 0.895 nan 8.230 nan 0.000 0.897 260 G N -1.243 107.612 108.800 0.091 0.000 2.184 260 G HA2 -0.300 3.520 3.960 -0.233 0.000 0.264 260 G HA3 -0.300 3.520 3.960 -0.233 0.000 0.264 260 G C 0.496 175.467 174.900 0.118 0.000 0.975 260 G CA 1.101 46.309 45.100 0.180 0.000 0.642 260 G HN 0.512 nan 8.290 nan 0.000 0.536 261 K N -0.283 120.180 120.400 0.106 0.000 2.512 261 K HA 0.664 4.844 4.320 -0.233 0.000 0.272 261 K C 0.159 176.766 176.600 0.012 0.000 1.033 261 K CA -0.489 55.809 56.287 0.018 0.000 1.096 261 K CB 0.548 33.040 32.500 -0.012 0.000 1.498 261 K HN 0.039 nan 8.250 nan 0.000 0.629 262 S N 1.142 116.786 115.700 -0.092 0.000 2.465 262 S HA 0.259 4.589 4.470 -0.233 0.000 0.279 262 S C 0.101 174.762 174.600 0.101 0.000 1.201 262 S CA -0.555 57.591 58.200 -0.091 0.000 1.053 262 S CB -0.166 62.826 63.200 -0.346 0.000 0.953 262 S HN 0.252 nan 8.310 nan 0.000 0.488 263 I N 6.394 127.036 120.570 0.120 0.000 2.587 263 I HA 0.099 4.129 4.170 -0.233 0.000 0.284 263 I C -1.739 174.527 176.117 0.249 0.000 1.134 263 I CA -1.607 59.789 61.300 0.161 0.000 1.410 263 I CB 0.030 38.069 38.000 0.064 0.000 1.392 263 I HN 0.320 nan 8.210 nan 0.000 0.545 264 P HA 0.001 nan 4.420 nan 0.000 0.265 264 P C -0.291 177.042 177.300 0.055 0.000 1.193 264 P CA -0.138 63.030 63.100 0.113 0.000 0.765 264 P CB 0.123 31.799 31.700 -0.041 0.000 0.823 265 T N 2.770 117.336 114.554 0.021 0.000 2.933 265 T HA -0.049 4.161 4.350 -0.233 0.000 0.306 265 T C 0.454 175.159 174.700 0.009 0.000 1.045 265 T CA 0.263 62.378 62.100 0.025 0.000 1.143 265 T CB -0.513 68.362 68.868 0.012 0.000 1.003 265 T HN 0.491 nan 8.240 nan 0.000 0.540 266 D N 1.627 122.045 120.400 0.029 0.000 2.692 266 D HA -0.190 4.310 4.640 -0.233 0.000 0.233 266 D C 1.089 177.403 176.300 0.023 0.000 1.172 266 D CA 0.567 54.586 54.000 0.031 0.000 0.636 266 D CB -1.010 39.804 40.800 0.023 0.000 1.028 266 D HN 0.762 nan 8.370 nan 0.000 0.419 267 N N 0.258 118.979 118.700 0.034 0.000 2.166 267 N HA -0.196 4.404 4.740 -0.233 0.000 0.186 267 N C 1.263 176.779 175.510 0.011 0.000 1.019 267 N CA 1.361 54.429 53.050 0.030 0.000 0.856 267 N CB 0.205 38.731 38.487 0.065 0.000 0.993 267 N HN 0.160 nan 8.380 nan 0.000 0.426 268 Q N -0.771 119.064 119.800 0.058 0.000 2.247 268 Q HA 0.264 4.464 4.340 -0.233 0.000 0.204 268 Q C 0.990 177.023 176.000 0.056 0.000 0.872 268 Q CA 0.117 55.966 55.803 0.077 0.000 0.951 268 Q CB 0.870 29.709 28.738 0.169 0.000 1.099 268 Q HN 0.578 nan 8.270 nan 0.000 0.501 269 I N -0.972 119.621 120.570 0.038 0.000 4.197 269 I HA 0.088 4.119 4.170 -0.233 0.000 0.307 269 I C 0.158 176.288 176.117 0.023 0.000 1.236 269 I CA 0.237 61.556 61.300 0.032 0.000 1.321 269 I CB 0.625 38.650 38.000 0.041 0.000 1.309 269 I HN -0.206 nan 8.210 nan 0.000 0.450 270 K N 1.932 122.342 120.400 0.016 0.000 2.316 270 K HA 0.678 4.858 4.320 -0.233 0.000 0.251 270 K C -0.512 176.089 176.600 0.002 0.000 0.934 270 K CA -0.405 55.888 56.287 0.011 0.000 0.802 270 K CB 2.554 35.057 32.500 0.006 0.000 1.171 270 K HN -0.003 nan 8.250 nan 0.000 0.426 271 A N 1.756 124.580 122.820 0.007 0.000 2.251 271 A HA 0.562 4.742 4.320 -0.233 0.000 0.278 271 A C -0.137 177.445 177.584 -0.003 0.000 1.206 271 A CA -0.075 51.967 52.037 0.007 0.000 0.822 271 A CB 0.098 19.109 19.000 0.019 0.000 1.187 271 A HN 0.810 nan 8.150 nan 0.000 0.504 272 R N -1.104 119.398 120.500 0.004 0.000 1.827 272 R HA -0.111 4.089 4.340 -0.233 0.000 0.385 272 R C -0.680 175.583 176.300 -0.062 0.000 1.215 272 R CA 1.262 57.351 56.100 -0.018 0.000 0.985 272 R CB -1.207 29.078 30.300 -0.025 0.000 2.989 272 R HN 1.081 nan 8.270 nan 0.000 0.489 273 K N 0.000 120.340 120.400 -0.099 0.000 2.780 273 K HA 0.000 4.180 4.320 -0.233 0.000 0.191 273 K CA 0.000 56.127 56.287 -0.266 0.000 0.838 273 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543