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_C 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 0.000 175.428 176.094 -1.109 0.000 1.182 1 V CA 0.000 61.999 62.300 -0.501 0.000 1.235 1 V CB 0.000 31.557 31.823 -0.443 0.000 1.184 2 G N 0.300 108.095 108.800 -1.675 0.000 2.737 2 G HA2 0.594 4.495 3.960 -0.099 0.000 0.290 2 G HA3 0.594 4.495 3.960 -0.099 0.000 0.290 2 G C -0.226 173.777 174.900 -1.495 0.000 1.482 2 G CA -0.253 43.939 45.100 -1.512 0.000 1.017 2 G HN 0.671 nan 8.290 nan 0.000 0.529 3 R N 0.995 120.979 120.500 -0.861 0.000 2.290 3 R HA 0.175 4.455 4.340 -0.099 0.000 0.197 3 R C 0.572 176.675 176.300 -0.329 0.000 0.913 3 R CA 0.250 55.940 56.100 -0.685 0.000 1.040 3 R CB 0.507 30.578 30.300 -0.382 0.000 0.992 3 R HN 0.476 nan 8.270 nan 0.000 0.500 4 R N 0.059 120.473 120.500 -0.143 0.000 2.561 4 R HA 0.641 4.922 4.340 -0.099 0.000 0.297 4 R C -1.014 175.504 176.300 0.364 0.000 0.969 4 R CA -0.500 55.687 56.100 0.146 0.000 0.879 4 R CB 2.396 32.725 30.300 0.048 0.000 1.178 4 R HN -0.066 nan 8.270 nan 0.000 0.445 5 A N 2.777 125.798 122.820 0.334 0.000 2.401 5 A HA 0.660 4.920 4.320 -0.099 0.000 0.310 5 A C -1.564 176.047 177.584 0.044 0.000 1.075 5 A CA -0.683 51.458 52.037 0.173 0.000 0.746 5 A CB 1.632 20.595 19.000 -0.062 0.000 1.277 5 A HN 0.531 nan 8.150 nan 0.000 0.425 6 L N 2.337 123.559 121.223 -0.001 0.000 2.333 6 L HA 0.720 5.001 4.340 -0.099 0.000 0.280 6 L C -1.258 175.502 176.870 -0.182 0.000 1.004 6 L CA -0.245 54.557 54.840 -0.064 0.000 0.820 6 L CB 1.072 43.120 42.059 -0.018 0.000 1.247 6 L HN 0.565 nan 8.230 nan 0.000 0.416 7 I N 6.197 126.642 120.570 -0.208 0.000 2.354 7 I HA 0.336 4.446 4.170 -0.099 0.000 0.286 7 I C -0.719 175.191 176.117 -0.345 0.000 1.007 7 I CA -0.842 60.299 61.300 -0.265 0.000 1.167 7 I CB 1.696 39.581 38.000 -0.192 0.000 1.320 7 I HN 0.265 nan 8.210 nan 0.000 0.458 8 V N 7.233 126.820 119.914 -0.545 0.000 2.364 8 V HA 0.282 4.343 4.120 -0.099 0.000 0.272 8 V C -0.147 175.724 176.094 -0.371 0.000 1.036 8 V CA -0.510 61.411 62.300 -0.633 0.000 0.880 8 V CB 1.457 32.591 31.823 -1.148 0.000 0.991 8 V HN 0.423 nan 8.190 nan 0.000 0.460 9 L N 5.361 126.438 121.223 -0.242 0.000 2.322 9 L HA 0.891 5.171 4.340 -0.099 0.000 0.281 9 L C 0.183 177.054 176.870 0.001 0.000 1.014 9 L CA -0.335 54.463 54.840 -0.069 0.000 0.815 9 L CB 1.630 43.673 42.059 -0.027 0.000 1.247 9 L HN 0.618 nan 8.230 nan 0.000 0.421 10 A N 4.686 127.578 122.820 0.119 0.000 2.938 10 A HA 0.598 4.859 4.320 -0.099 0.000 0.344 10 A C -0.948 176.848 177.584 0.354 0.000 1.142 10 A CA -0.295 51.863 52.037 0.202 0.000 0.841 10 A CB -0.532 18.522 19.000 0.091 0.000 1.083 10 A HN 0.807 nan 8.150 nan 0.000 0.479 11 H N 0.698 119.917 119.070 0.247 0.000 3.086 11 H HA 0.226 4.724 4.556 -0.097 0.000 0.353 11 H C 0.663 175.800 175.328 -0.319 0.000 1.134 11 H CA 0.242 56.278 56.048 -0.020 0.000 1.248 11 H CB 2.248 32.026 29.762 0.025 0.000 1.878 11 H HN 0.431 nan 8.280 nan 0.000 0.527 12 S N 2.329 117.595 115.700 -0.724 0.000 2.461 12 S HA 0.032 4.442 4.470 -0.099 0.000 0.228 12 S C 0.215 174.733 174.600 -0.137 0.000 1.005 12 S CA 0.214 58.002 58.200 -0.687 0.000 0.942 12 S CB 0.333 62.970 63.200 -0.939 0.000 0.776 12 S HN 0.452 nan 8.310 nan 0.000 0.514 13 E N 1.133 121.420 120.200 0.145 0.000 2.179 13 E HA 0.434 4.724 4.350 -0.099 0.000 0.275 13 E C 0.038 176.490 176.600 -0.246 0.000 0.945 13 E CA -0.570 55.802 56.400 -0.047 0.000 0.792 13 E CB 1.292 31.004 29.700 0.019 0.000 1.125 13 E HN 0.015 nan 8.360 nan 0.000 0.397 14 R N 0.409 120.652 120.500 -0.428 0.000 2.235 14 R HA -0.038 4.242 4.340 -0.099 0.000 0.213 14 R C 1.809 177.829 176.300 -0.465 0.000 1.059 14 R CA 1.220 56.758 56.100 -0.936 0.000 0.997 14 R CB -0.428 29.405 30.300 -0.777 0.000 0.884 14 R HN 0.625 nan 8.270 nan 0.000 0.462 15 T N -2.844 111.573 114.554 -0.228 0.000 3.081 15 T HA 0.105 4.396 4.350 -0.099 0.000 0.250 15 T C 0.867 175.533 174.700 -0.057 0.000 1.100 15 T CA 0.101 62.143 62.100 -0.097 0.000 1.038 15 T CB -0.134 68.693 68.868 -0.068 0.000 0.962 15 T HN 0.118 nan 8.240 nan 0.000 0.516 16 S N 0.352 115.972 115.700 -0.134 0.000 2.600 16 S HA 0.373 4.784 4.470 -0.099 0.000 0.265 16 S C 0.635 175.211 174.600 -0.040 0.000 1.325 16 S CA -0.830 57.264 58.200 -0.176 0.000 1.002 16 S CB 0.324 63.090 63.200 -0.723 0.000 0.921 16 S HN 0.138 nan 8.310 nan 0.000 0.554 17 F N 1.601 121.464 119.950 -0.145 0.000 2.234 17 F HA -0.007 4.460 4.527 -0.100 0.000 0.299 17 F C 2.151 177.886 175.800 -0.108 0.000 1.087 17 F CA 1.281 59.224 58.000 -0.095 0.000 1.340 17 F CB -0.575 38.371 39.000 -0.089 0.000 1.031 17 F HN 0.647 nan 8.300 nan 0.000 0.500 18 N N -0.681 117.956 118.700 -0.105 0.000 2.120 18 N HA -0.272 4.409 4.740 -0.099 0.000 0.188 18 N C 1.871 177.281 175.510 -0.166 0.000 1.024 18 N CA 1.563 54.521 53.050 -0.153 0.000 0.852 18 N CB -0.634 37.803 38.487 -0.083 0.000 1.003 18 N HN 0.370 nan 8.380 nan 0.000 0.424 19 Y N 1.774 121.920 120.300 -0.255 0.000 2.181 19 Y HA -0.142 4.348 4.550 -0.100 0.000 0.288 19 Y C 2.391 178.177 175.900 -0.190 0.000 1.146 19 Y CA 1.508 59.497 58.100 -0.185 0.000 1.164 19 Y CB -0.465 37.894 38.460 -0.169 0.000 0.982 19 Y HN 0.051 nan 8.280 nan 0.000 0.515 20 A N -0.076 122.638 122.820 -0.178 0.000 1.933 20 A HA -0.204 4.057 4.320 -0.099 0.000 0.218 20 A C 2.192 179.551 177.584 -0.375 0.000 1.175 20 A CA 1.918 53.787 52.037 -0.281 0.000 0.628 20 A CB -0.632 18.162 19.000 -0.344 0.000 0.814 20 A HN 0.473 nan 8.150 nan 0.000 0.444 21 M N -0.478 118.848 119.600 -0.456 0.000 2.175 21 M HA -0.096 4.325 4.480 -0.099 0.000 0.264 21 M C 2.130 178.381 176.300 -0.081 0.000 1.063 21 M CA 1.658 56.790 55.300 -0.279 0.000 1.119 21 M CB -0.934 31.443 32.600 -0.372 0.000 1.377 21 M HN 0.543 nan 8.290 nan 0.000 0.415 22 K N 0.373 120.648 120.400 -0.209 0.000 2.057 22 K HA -0.157 4.104 4.320 -0.099 0.000 0.206 22 K C 1.682 178.122 176.600 -0.265 0.000 1.050 22 K CA 1.092 57.247 56.287 -0.220 0.000 0.935 22 K CB 0.171 32.472 32.500 -0.331 0.000 0.715 22 K HN 0.177 nan 8.250 nan 0.000 0.439 23 E N 0.461 120.451 120.200 -0.351 0.000 2.106 23 E HA -0.133 4.157 4.350 -0.099 0.000 0.192 23 E C 1.914 178.393 176.600 -0.201 0.000 0.984 23 E CA 1.045 57.273 56.400 -0.288 0.000 0.806 23 E CB -0.195 29.336 29.700 -0.283 0.000 0.750 23 E HN 0.404 nan 8.360 nan 0.000 0.458 24 A N 1.570 124.286 122.820 -0.173 0.000 1.877 24 A HA -0.086 4.174 4.320 -0.099 0.000 0.216 24 A C 2.432 179.859 177.584 -0.260 0.000 1.186 24 A CA 2.110 54.054 52.037 -0.156 0.000 0.620 24 A CB -0.613 18.351 19.000 -0.060 0.000 0.822 24 A HN 0.269 nan 8.150 nan 0.000 0.443 25 A N -0.084 122.564 122.820 -0.287 0.000 1.858 25 A HA 0.160 4.421 4.320 -0.099 0.000 0.216 25 A C 2.554 179.929 177.584 -0.348 0.000 1.190 25 A CA 2.278 54.041 52.037 -0.457 0.000 0.617 25 A CB -1.226 17.594 19.000 -0.300 0.000 0.827 25 A HN 1.100 nan 8.150 nan 0.000 0.443 26 A N 0.033 122.704 122.820 -0.248 0.000 1.859 26 A HA 0.023 4.283 4.320 -0.099 0.000 0.217 26 A C 2.578 180.056 177.584 -0.176 0.000 1.198 26 A CA 2.849 54.766 52.037 -0.200 0.000 0.629 26 A CB -1.340 17.560 19.000 -0.168 0.000 0.830 26 A HN 1.241 nan 8.150 nan 0.000 0.446 27 A N -0.489 122.234 122.820 -0.161 0.000 1.908 27 A HA 0.091 4.352 4.320 -0.099 0.000 0.218 27 A C 2.524 180.026 177.584 -0.136 0.000 1.181 27 A CA 2.510 54.472 52.037 -0.125 0.000 0.627 27 A CB -1.081 17.854 19.000 -0.109 0.000 0.818 27 A HN 1.202 nan 8.150 nan 0.000 0.445 28 A N -0.676 122.024 122.820 -0.200 0.000 1.898 28 A HA 0.015 4.276 4.320 -0.099 0.000 0.216 28 A C 2.020 179.481 177.584 -0.205 0.000 1.181 28 A CA 1.575 53.483 52.037 -0.214 0.000 0.620 28 A CB -0.430 18.378 19.000 -0.321 0.000 0.819 28 A HN 0.384 nan 8.150 nan 0.000 0.442 29 L N -0.175 120.872 121.223 -0.293 0.000 2.093 29 L HA -0.097 4.183 4.340 -0.099 0.000 0.208 29 L C 2.297 179.167 176.870 -0.000 0.000 1.085 29 L CA 1.847 56.487 54.840 -0.333 0.000 0.755 29 L CB -1.317 40.389 42.059 -0.590 0.000 0.904 29 L HN 0.438 nan 8.230 nan 0.000 0.435 30 K N 0.044 120.427 120.400 -0.029 0.000 2.057 30 K HA -0.187 4.073 4.320 -0.099 0.000 0.207 30 K C 2.081 178.703 176.600 0.037 0.000 1.049 30 K CA 1.221 57.525 56.287 0.028 0.000 0.931 30 K CB -0.065 32.425 32.500 -0.015 0.000 0.714 30 K HN 0.224 nan 8.250 nan 0.000 0.440 31 K N 0.710 121.112 120.400 0.003 0.000 2.152 31 K HA -0.106 4.155 4.320 -0.099 0.000 0.206 31 K C 1.752 178.375 176.600 0.038 0.000 1.048 31 K CA 1.024 57.315 56.287 0.006 0.000 0.933 31 K CB 0.124 32.613 32.500 -0.018 0.000 0.721 31 K HN -0.055 nan 8.250 nan 0.000 0.447 32 K N -0.691 119.763 120.400 0.090 0.000 2.459 32 K HA 0.024 4.284 4.320 -0.099 0.000 0.193 32 K C 0.966 177.641 176.600 0.126 0.000 1.030 32 K CA 0.852 57.224 56.287 0.142 0.000 1.026 32 K CB 0.787 33.442 32.500 0.257 0.000 0.809 32 K HN 0.414 nan 8.250 nan 0.000 0.504 33 G N 0.596 109.466 108.800 0.118 0.000 2.138 33 G HA2 -0.179 3.722 3.960 -0.099 0.000 0.193 33 G HA3 -0.179 3.722 3.960 -0.099 0.000 0.193 33 G C -0.446 174.457 174.900 0.005 0.000 0.998 33 G CA -0.383 44.731 45.100 0.023 0.000 0.668 33 G HN 0.109 nan 8.290 nan 0.000 0.516 34 W N 0.718 121.968 121.300 -0.083 0.000 2.183 34 W HA 0.646 5.247 4.660 -0.098 0.000 0.348 34 W C 0.766 177.239 176.519 -0.077 0.000 1.257 34 W CA -0.466 56.824 57.345 -0.092 0.000 1.324 34 W CB 0.584 29.986 29.460 -0.097 0.000 1.144 34 W HN 0.095 nan 8.180 nan 0.000 0.622 35 E N 0.851 121.166 120.200 0.192 0.000 2.134 35 E HA 0.368 4.658 4.350 -0.099 0.000 0.278 35 E C -1.175 175.496 176.600 0.118 0.000 0.959 35 E CA -0.568 55.890 56.400 0.097 0.000 0.783 35 E CB 1.427 31.153 29.700 0.043 0.000 1.095 35 E HN 0.044 nan 8.360 nan 0.000 0.399 36 V N 4.271 124.221 119.914 0.059 0.000 2.417 36 V HA 0.325 4.386 4.120 -0.099 0.000 0.291 36 V C -0.212 175.879 176.094 -0.004 0.000 1.024 36 V CA -0.742 61.567 62.300 0.015 0.000 0.861 36 V CB 1.657 33.458 31.823 -0.037 0.000 0.985 36 V HN 0.388 nan 8.190 nan 0.000 0.436 37 V N 4.652 124.561 119.914 -0.009 0.000 2.604 37 V HA 0.529 4.590 4.120 -0.099 0.000 0.305 37 V C -0.206 175.860 176.094 -0.047 0.000 1.043 37 V CA -0.655 61.638 62.300 -0.012 0.000 0.888 37 V CB 2.106 33.938 31.823 0.015 0.000 0.995 37 V HN 0.943 nan 8.190 nan 0.000 0.429 38 E N 1.556 121.726 120.200 -0.050 0.000 2.263 38 E HA 0.656 4.947 4.350 -0.099 0.000 0.264 38 E C -0.975 175.576 176.600 -0.081 0.000 0.923 38 E CA -0.644 55.704 56.400 -0.086 0.000 0.802 38 E CB 2.086 31.737 29.700 -0.082 0.000 1.228 38 E HN 0.523 nan 8.360 nan 0.000 0.417 39 S N 1.534 117.146 115.700 -0.147 0.000 2.279 39 S HA 0.073 4.483 4.470 -0.099 0.000 0.176 39 S C -1.301 173.182 174.600 -0.196 0.000 1.554 39 S CA -0.595 57.498 58.200 -0.178 0.000 1.242 39 S CB 0.270 63.285 63.200 -0.308 0.000 1.163 39 S HN 0.416 nan 8.310 nan 0.000 0.449 40 D N 3.652 124.006 120.400 -0.076 0.000 2.453 40 D HA 0.165 4.746 4.640 -0.099 0.000 0.223 40 D C 1.392 177.695 176.300 0.005 0.000 1.183 40 D CA -0.278 53.719 54.000 -0.005 0.000 0.933 40 D CB 0.338 41.188 40.800 0.084 0.000 1.038 40 D HN 0.400 nan 8.370 nan 0.000 0.513 41 L N 3.135 124.307 121.223 -0.085 0.000 2.021 41 L HA -0.287 3.993 4.340 -0.099 0.000 0.215 41 L C 1.800 178.699 176.870 0.048 0.000 1.074 41 L CA 1.371 56.149 54.840 -0.104 0.000 0.760 41 L CB -0.649 41.254 42.059 -0.260 0.000 0.889 41 L HN 0.471 nan 8.230 nan 0.000 0.433 42 Y N -0.039 120.296 120.300 0.060 0.000 2.145 42 Y HA -0.217 4.273 4.550 -0.101 0.000 0.286 42 Y C 2.639 178.586 175.900 0.078 0.000 1.145 42 Y CA 1.391 59.539 58.100 0.080 0.000 1.148 42 Y CB -0.465 38.035 38.460 0.066 0.000 0.981 42 Y HN 0.139 nan 8.280 nan 0.000 0.507 43 A N -0.798 122.158 122.820 0.227 0.000 2.172 43 A HA -0.107 4.153 4.320 -0.099 0.000 0.216 43 A C 1.873 179.530 177.584 0.122 0.000 1.154 43 A CA 1.148 53.275 52.037 0.149 0.000 0.701 43 A CB -0.695 18.380 19.000 0.126 0.000 0.789 43 A HN 0.499 nan 8.150 nan 0.000 0.465 44 M N -1.006 118.673 119.600 0.131 0.000 2.428 44 M HA 0.123 4.543 4.480 -0.099 0.000 0.239 44 M C 0.673 177.064 176.300 0.152 0.000 1.121 44 M CA 0.067 55.451 55.300 0.139 0.000 1.019 44 M CB -0.045 32.650 32.600 0.159 0.000 1.485 44 M HN 0.616 nan 8.290 nan 0.000 0.484 45 N N 1.088 119.865 118.700 0.128 0.000 2.725 45 N HA -0.227 4.454 4.740 -0.099 0.000 0.249 45 N C -0.586 174.979 175.510 0.091 0.000 1.103 45 N CA -0.151 52.951 53.050 0.088 0.000 0.707 45 N CB -0.727 37.799 38.487 0.065 0.000 1.043 45 N HN 0.291 nan 8.380 nan 0.000 0.553 46 F N 2.344 122.281 119.950 -0.022 0.000 2.608 46 F HA 0.102 4.568 4.527 -0.102 0.000 0.380 46 F C 0.867 176.650 175.800 -0.029 0.000 1.083 46 F CA 0.216 58.211 58.000 -0.008 0.000 1.266 46 F CB 0.213 39.214 39.000 0.002 0.000 1.076 46 F HN 0.099 nan 8.300 nan 0.000 0.574 47 N N 7.847 126.024 118.700 -0.873 0.000 2.414 47 N HA 0.232 4.913 4.740 -0.099 0.000 0.256 47 N C -2.073 172.884 175.510 -0.921 0.000 1.029 47 N CA -1.593 51.065 53.050 -0.653 0.000 0.948 47 N CB 1.209 39.436 38.487 -0.433 0.000 1.102 47 N HN 0.372 nan 8.380 nan 0.000 0.496 48 P HA 0.196 nan 4.420 nan 0.000 0.268 48 P C -0.370 176.879 177.300 -0.084 0.000 1.329 48 P CA 0.091 63.121 63.100 -0.118 0.000 0.899 48 P CB 0.492 32.220 31.700 0.046 0.000 1.378 49 I N 2.890 123.380 120.570 -0.135 0.000 2.307 49 I HA 0.240 4.350 4.170 -0.099 0.000 0.289 49 I C 1.232 177.286 176.117 -0.104 0.000 1.021 49 I CA -1.570 59.670 61.300 -0.099 0.000 1.224 49 I CB 1.002 38.952 38.000 -0.084 0.000 1.376 49 I HN -0.104 nan 8.210 nan 0.000 0.470 50 I N 4.566 125.050 120.570 -0.144 0.000 2.754 50 I HA 0.503 4.614 4.170 -0.099 0.000 0.285 50 I C 0.531 176.594 176.117 -0.090 0.000 1.166 50 I CA 0.332 61.504 61.300 -0.213 0.000 1.417 50 I CB 0.895 38.443 38.000 -0.753 0.000 1.382 50 I HN 0.743 nan 8.210 nan 0.000 0.588 51 S N 3.489 119.255 115.700 0.109 0.000 2.665 51 S HA 0.365 4.776 4.470 -0.099 0.000 0.264 51 S C 0.394 175.082 174.600 0.146 0.000 1.138 51 S CA -0.973 57.291 58.200 0.106 0.000 0.827 51 S CB 1.229 64.423 63.200 -0.009 0.000 1.137 51 S HN 0.850 nan 8.310 nan 0.000 0.482 52 R N 0.694 121.049 120.500 -0.243 0.000 2.280 52 R HA 0.134 4.415 4.340 -0.099 0.000 0.207 52 R C 0.959 177.168 176.300 -0.153 0.000 1.043 52 R CA 0.635 56.428 56.100 -0.512 0.000 1.006 52 R CB -0.570 29.177 30.300 -0.923 0.000 0.885 52 R HN 0.566 nan 8.270 nan 0.000 0.467 53 K N 1.001 121.357 120.400 -0.073 0.000 2.555 53 K HA -0.033 4.227 4.320 -0.099 0.000 0.193 53 K C 0.322 176.937 176.600 0.024 0.000 1.032 53 K CA 0.656 56.925 56.287 -0.031 0.000 1.004 53 K CB 0.185 32.662 32.500 -0.039 0.000 0.804 53 K HN 0.169 nan 8.250 nan 0.000 0.496 54 D N 0.542 120.996 120.400 0.091 0.000 2.347 54 D HA 0.011 4.592 4.640 -0.099 0.000 0.213 54 D C -0.016 176.348 176.300 0.107 0.000 0.985 54 D CA 0.623 54.697 54.000 0.123 0.000 0.879 54 D CB 0.190 41.136 40.800 0.244 0.000 0.919 54 D HN 0.064 nan 8.370 nan 0.000 0.526 55 I N 0.563 121.194 120.570 0.101 0.000 2.339 55 I HA 0.071 4.182 4.170 -0.099 0.000 0.290 55 I C 1.561 177.730 176.117 0.087 0.000 0.994 55 I CA -0.248 61.136 61.300 0.139 0.000 1.191 55 I CB 1.843 39.950 38.000 0.178 0.000 1.343 55 I HN -0.231 nan 8.210 nan 0.000 0.458 56 T N 1.313 115.931 114.554 0.106 0.000 3.057 56 T HA 0.232 4.523 4.350 -0.099 0.000 0.254 56 T C 0.998 175.644 174.700 -0.089 0.000 1.094 56 T CA 0.358 62.472 62.100 0.023 0.000 1.088 56 T CB -0.177 68.719 68.868 0.047 0.000 0.934 56 T HN 0.575 nan 8.240 nan 0.000 0.497 57 G N 1.770 110.409 108.800 -0.268 0.000 2.494 57 G HA2 0.477 4.377 3.960 -0.099 0.000 0.270 57 G HA3 0.477 4.377 3.960 -0.099 0.000 0.270 57 G C -0.646 174.020 174.900 -0.391 0.000 1.423 57 G CA -1.058 43.588 45.100 -0.756 0.000 1.055 57 G HN 0.667 nan 8.290 nan 0.000 0.536 58 K N 0.152 120.339 120.400 -0.354 0.000 2.211 58 K HA 0.445 4.706 4.320 -0.099 0.000 0.275 58 K C -0.373 176.201 176.600 -0.042 0.000 1.024 58 K CA -0.594 55.611 56.287 -0.135 0.000 0.887 58 K CB 1.679 34.122 32.500 -0.096 0.000 1.084 58 K HN 0.255 nan 8.250 nan 0.000 0.463 59 L N 2.935 124.173 121.223 0.025 0.000 2.483 59 L HA 0.039 4.320 4.340 -0.099 0.000 0.276 59 L C 1.748 178.664 176.870 0.077 0.000 1.213 59 L CA -0.063 54.840 54.840 0.106 0.000 0.843 59 L CB 0.344 42.504 42.059 0.168 0.000 1.107 59 L HN 0.842 nan 8.230 nan 0.000 0.487 60 K N 0.732 121.181 120.400 0.082 0.000 2.296 60 K HA -0.076 4.184 4.320 -0.099 0.000 0.200 60 K C 0.122 176.750 176.600 0.046 0.000 1.048 60 K CA 0.962 57.279 56.287 0.050 0.000 0.966 60 K CB 0.336 32.857 32.500 0.036 0.000 0.754 60 K HN 0.595 nan 8.250 nan 0.000 0.466 61 D N -0.190 120.252 120.400 0.070 0.000 2.586 61 D HA 0.172 4.753 4.640 -0.099 0.000 0.254 61 D C -2.360 174.011 176.300 0.117 0.000 1.248 61 D CA -1.784 52.257 54.000 0.067 0.000 0.843 61 D CB 1.553 42.376 40.800 0.039 0.000 1.332 61 D HN -0.108 nan 8.370 nan 0.000 0.523 62 P HA -0.010 nan 4.420 nan 0.000 0.222 62 P C 1.058 178.414 177.300 0.093 0.000 1.147 62 P CA 0.738 63.899 63.100 0.102 0.000 0.790 62 P CB 0.452 32.181 31.700 0.048 0.000 0.780 63 A N -1.258 121.607 122.820 0.074 0.000 1.970 63 A HA -0.014 4.246 4.320 -0.099 0.000 0.216 63 A C 1.221 178.852 177.584 0.078 0.000 1.170 63 A CA 0.991 53.064 52.037 0.060 0.000 0.645 63 A CB -0.729 18.295 19.000 0.039 0.000 0.816 63 A HN 0.157 nan 8.150 nan 0.000 0.447 64 N N -0.951 117.804 118.700 0.091 0.000 2.716 64 N HA 0.345 5.025 4.740 -0.099 0.000 0.253 64 N C -1.330 174.253 175.510 0.122 0.000 1.170 64 N CA -0.481 52.623 53.050 0.089 0.000 0.807 64 N CB 0.247 38.760 38.487 0.043 0.000 1.183 64 N HN 0.217 nan 8.380 nan 0.000 0.524 65 F N 1.948 121.916 119.950 0.030 0.000 2.467 65 F HA 0.322 4.788 4.527 -0.101 0.000 0.362 65 F C -0.008 175.828 175.800 0.061 0.000 1.090 65 F CA 0.084 58.110 58.000 0.043 0.000 1.202 65 F CB 0.605 39.637 39.000 0.053 0.000 1.113 65 F HN 0.339 nan 8.300 nan 0.000 0.541 66 Q N 6.252 125.595 119.800 -0.762 0.000 2.394 66 Q HA 0.081 4.362 4.340 -0.099 0.000 0.261 66 Q C -0.029 175.525 176.000 -0.743 0.000 1.023 66 Q CA -0.639 54.833 55.803 -0.552 0.000 0.720 66 Q CB 1.373 29.970 28.738 -0.236 0.000 1.241 66 Q HN 0.908 nan 8.270 nan 0.000 0.483 67 Y N 4.775 124.631 120.300 -0.740 0.000 2.069 67 Y HA -0.278 4.215 4.550 -0.095 0.000 0.278 67 Y C -1.031 174.776 175.900 -0.155 0.000 1.175 67 Y CA 2.557 60.430 58.100 -0.379 0.000 1.134 67 Y CB -0.673 37.765 38.460 -0.038 0.000 0.965 67 Y HN 0.589 nan 8.280 nan 0.000 0.498 68 P HA -0.299 nan 4.420 nan 0.000 0.211 68 P C 1.499 178.762 177.300 -0.062 0.000 1.181 68 P CA 2.860 65.992 63.100 0.054 0.000 0.929 68 P CB -0.407 31.359 31.700 0.110 0.000 0.789 69 A N -0.373 122.392 122.820 -0.092 0.000 1.902 69 A HA -0.231 4.030 4.320 -0.099 0.000 0.217 69 A C 2.199 179.710 177.584 -0.121 0.000 1.181 69 A CA 1.678 53.659 52.037 -0.092 0.000 0.623 69 A CB -1.181 17.764 19.000 -0.091 0.000 0.818 69 A HN 0.119 nan 8.150 nan 0.000 0.443 70 E N 0.434 120.508 120.200 -0.210 0.000 2.047 70 E HA -0.146 4.144 4.350 -0.099 0.000 0.191 70 E C 2.472 178.997 176.600 -0.125 0.000 0.987 70 E CA 1.616 57.933 56.400 -0.138 0.000 0.799 70 E CB -0.610 28.999 29.700 -0.153 0.000 0.752 70 E HN 0.770 nan 8.360 nan 0.000 0.449 71 S N 0.426 115.951 115.700 -0.292 0.000 2.447 71 S HA -0.068 4.342 4.470 -0.099 0.000 0.233 71 S C 2.209 176.754 174.600 -0.091 0.000 1.006 71 S CA 0.867 58.905 58.200 -0.271 0.000 0.957 71 S CB -0.355 62.493 63.200 -0.586 0.000 0.773 71 S HN 0.004 nan 8.310 nan 0.000 0.507 72 V N 1.401 121.277 119.914 -0.064 0.000 2.283 72 V HA -0.032 4.029 4.120 -0.099 0.000 0.243 72 V C 2.425 178.534 176.094 0.025 0.000 1.039 72 V CA 1.529 63.840 62.300 0.018 0.000 1.016 72 V CB -0.754 31.070 31.823 0.002 0.000 0.650 72 V HN 0.462 nan 8.190 nan 0.000 0.449 73 L N 0.940 122.149 121.223 -0.024 0.000 2.042 73 L HA -0.156 4.125 4.340 -0.099 0.000 0.210 73 L C 2.468 179.243 176.870 -0.158 0.000 1.076 73 L CA 2.464 57.276 54.840 -0.047 0.000 0.749 73 L CB -0.956 41.102 42.059 -0.000 0.000 0.893 73 L HN 0.253 nan 8.230 nan 0.000 0.432 74 A N -1.402 121.324 122.820 -0.156 0.000 1.883 74 A HA -0.316 3.945 4.320 -0.099 0.000 0.217 74 A C 2.309 179.701 177.584 -0.320 0.000 1.186 74 A CA 1.988 53.794 52.037 -0.385 0.000 0.624 74 A CB -1.270 17.691 19.000 -0.065 0.000 0.822 74 A HN 0.643 nan 8.150 nan 0.000 0.444 75 Y N 0.938 121.107 120.300 -0.219 0.000 2.128 75 Y HA -0.214 4.277 4.550 -0.098 0.000 0.284 75 Y C 2.212 178.016 175.900 -0.160 0.000 1.154 75 Y CA 2.244 60.245 58.100 -0.165 0.000 1.149 75 Y CB -0.391 38.009 38.460 -0.100 0.000 0.976 75 Y HN 0.310 nan 8.280 nan 0.000 0.505 76 K N 0.058 120.271 120.400 -0.312 0.000 2.002 76 K HA -0.174 4.086 4.320 -0.099 0.000 0.209 76 K C 1.842 178.256 176.600 -0.310 0.000 1.048 76 K CA 1.942 58.014 56.287 -0.357 0.000 0.930 76 K CB -0.259 32.144 32.500 -0.163 0.000 0.714 76 K HN 0.434 nan 8.250 nan 0.000 0.438 77 E N -0.295 119.730 120.200 -0.291 0.000 2.511 77 E HA -0.006 4.284 4.350 -0.099 0.000 0.196 77 E C 0.485 176.957 176.600 -0.213 0.000 1.066 77 E CA 0.292 56.562 56.400 -0.217 0.000 0.871 77 E CB 0.247 29.876 29.700 -0.119 0.000 0.863 77 E HN 0.526 nan 8.360 nan 0.000 0.520 78 G N 2.683 111.302 108.800 -0.302 0.000 2.160 78 G HA2 -0.255 3.645 3.960 -0.099 0.000 0.244 78 G HA3 -0.255 3.645 3.960 -0.099 0.000 0.244 78 G C 0.077 174.929 174.900 -0.080 0.000 1.022 78 G CA 0.359 45.351 45.100 -0.181 0.000 0.741 78 G HN 0.621 nan 8.290 nan 0.000 0.508 79 H N -1.668 117.387 119.070 -0.024 0.000 2.471 79 H HA 0.597 5.094 4.556 -0.099 0.000 0.234 79 H C 0.169 175.502 175.328 0.008 0.000 1.388 79 H CA -0.878 55.166 56.048 -0.007 0.000 1.198 79 H CB 0.059 29.817 29.762 -0.007 0.000 1.714 79 H HN 0.294 nan 8.280 nan 0.000 0.536 80 L N 1.879 123.136 121.223 0.056 0.000 2.399 80 L HA 0.225 4.506 4.340 -0.099 0.000 0.265 80 L C 0.792 177.702 176.870 0.067 0.000 1.089 80 L CA -0.900 53.977 54.840 0.062 0.000 0.802 80 L CB 1.536 43.618 42.059 0.038 0.000 1.180 80 L HN 0.426 nan 8.230 nan 0.000 0.454 81 S N 1.380 117.119 115.700 0.066 0.000 2.558 81 S HA 0.063 4.474 4.470 -0.099 0.000 0.288 81 S C -1.555 173.074 174.600 0.048 0.000 1.318 81 S CA -0.999 57.233 58.200 0.052 0.000 1.056 81 S CB 0.427 63.652 63.200 0.043 0.000 0.853 81 S HN 0.519 nan 8.310 nan 0.000 0.505 82 P HA -0.225 nan 4.420 nan 0.000 0.217 82 P C 0.893 178.230 177.300 0.061 0.000 1.148 82 P CA 1.777 64.904 63.100 0.045 0.000 0.834 82 P CB -0.105 31.619 31.700 0.039 0.000 0.783 83 D N -0.080 120.364 120.400 0.073 0.000 2.162 83 D HA -0.102 4.478 4.640 -0.099 0.000 0.203 83 D C 2.185 178.573 176.300 0.147 0.000 0.967 83 D CA 0.673 54.745 54.000 0.120 0.000 0.840 83 D CB -1.207 39.669 40.800 0.128 0.000 0.972 83 D HN 0.240 nan 8.370 nan 0.000 0.482 84 I N 0.565 121.198 120.570 0.106 0.000 2.252 84 I HA -0.204 3.906 4.170 -0.099 0.000 0.245 84 I C 2.522 178.649 176.117 0.018 0.000 1.102 84 I CA 0.509 61.857 61.300 0.079 0.000 1.385 84 I CB -0.022 38.012 38.000 0.058 0.000 1.064 84 I HN -0.101 nan 8.210 nan 0.000 0.414 85 V N 1.178 121.101 119.914 0.016 0.000 2.332 85 V HA -0.321 3.739 4.120 -0.099 0.000 0.248 85 V C 2.670 178.771 176.094 0.011 0.000 1.055 85 V CA 2.101 64.395 62.300 -0.010 0.000 1.038 85 V CB -0.928 30.901 31.823 0.010 0.000 0.651 85 V HN 0.513 nan 8.190 nan 0.000 0.450 86 A N -0.867 121.987 122.820 0.056 0.000 2.015 86 A HA -0.139 4.122 4.320 -0.099 0.000 0.219 86 A C 2.174 179.825 177.584 0.112 0.000 1.163 86 A CA 1.329 53.414 52.037 0.080 0.000 0.646 86 A CB -0.259 18.797 19.000 0.093 0.000 0.806 86 A HN 0.536 nan 8.150 nan 0.000 0.448 87 E N 0.022 120.301 120.200 0.133 0.000 2.122 87 E HA -0.115 4.176 4.350 -0.099 0.000 0.190 87 E C 2.101 178.807 176.600 0.178 0.000 0.977 87 E CA 0.848 57.374 56.400 0.211 0.000 0.820 87 E CB -0.441 29.411 29.700 0.253 0.000 0.770 87 E HN 0.762 nan 8.360 nan 0.000 0.462 88 Q N 0.750 120.563 119.800 0.023 0.000 2.170 88 Q HA -0.117 4.164 4.340 -0.099 0.000 0.203 88 Q C 1.990 178.047 176.000 0.095 0.000 0.976 88 Q CA 1.052 56.790 55.803 -0.109 0.000 0.858 88 Q CB -0.135 28.197 28.738 -0.678 0.000 0.907 88 Q HN 0.190 nan 8.270 nan 0.000 0.433 89 K N 0.751 121.198 120.400 0.079 0.000 2.155 89 K HA -0.084 4.176 4.320 -0.099 0.000 0.203 89 K C 1.948 178.630 176.600 0.138 0.000 1.052 89 K CA 0.824 57.176 56.287 0.108 0.000 0.948 89 K CB 0.086 32.631 32.500 0.075 0.000 0.728 89 K HN 0.100 nan 8.250 nan 0.000 0.448 90 K N 0.853 121.347 120.400 0.156 0.000 2.031 90 K HA -0.044 4.217 4.320 -0.099 0.000 0.205 90 K C 2.115 178.822 176.600 0.178 0.000 1.049 90 K CA 0.909 57.289 56.287 0.154 0.000 0.939 90 K CB -0.080 32.519 32.500 0.166 0.000 0.717 90 K HN 0.031 nan 8.250 nan 0.000 0.438 91 L N 1.237 122.610 121.223 0.249 0.000 2.017 91 L HA -0.216 4.064 4.340 -0.099 0.000 0.208 91 L C 2.308 179.245 176.870 0.112 0.000 1.073 91 L CA 1.423 56.388 54.840 0.207 0.000 0.745 91 L CB -0.324 41.911 42.059 0.294 0.000 0.894 91 L HN 0.239 nan 8.230 nan 0.000 0.432 92 E N -0.252 120.078 120.200 0.216 0.000 2.118 92 E HA -0.248 4.043 4.350 -0.099 0.000 0.195 92 E C 2.234 178.906 176.600 0.120 0.000 0.992 92 E CA 1.201 57.716 56.400 0.191 0.000 0.804 92 E CB -0.123 29.726 29.700 0.248 0.000 0.741 92 E HN 0.527 nan 8.360 nan 0.000 0.458 93 A N 1.450 124.337 122.820 0.113 0.000 1.897 93 A HA 0.133 4.394 4.320 -0.099 0.000 0.215 93 A C 1.446 179.078 177.584 0.080 0.000 1.181 93 A CA 0.788 52.875 52.037 0.083 0.000 0.620 93 A CB -0.346 18.699 19.000 0.076 0.000 0.821 93 A HN 0.252 nan 8.150 nan 0.000 0.443 94 A N 0.195 123.076 122.820 0.101 0.000 2.511 94 A HA 0.292 4.553 4.320 -0.099 0.000 0.242 94 A C 0.568 178.251 177.584 0.164 0.000 1.069 94 A CA 0.319 52.434 52.037 0.130 0.000 0.763 94 A CB 0.145 19.229 19.000 0.139 0.000 1.001 94 A HN 0.458 nan 8.150 nan 0.000 0.498 95 D N 0.396 120.922 120.400 0.210 0.000 2.369 95 D HA 0.070 4.650 4.640 -0.099 0.000 0.231 95 D C 0.088 176.717 176.300 0.548 0.000 0.967 95 D CA 0.784 54.956 54.000 0.286 0.000 0.905 95 D CB 0.181 40.968 40.800 -0.023 0.000 1.044 95 D HN 0.413 nan 8.370 nan 0.000 0.487 96 L N 1.413 122.943 121.223 0.512 0.000 2.322 96 L HA 0.365 4.645 4.340 -0.099 0.000 0.281 96 L C -1.117 175.887 176.870 0.222 0.000 1.014 96 L CA -0.561 54.551 54.840 0.453 0.000 0.815 96 L CB 2.025 44.301 42.059 0.361 0.000 1.247 96 L HN -0.326 nan 8.230 nan 0.000 0.421 97 V N 6.473 126.492 119.914 0.174 0.000 2.444 97 V HA 0.487 4.547 4.120 -0.099 0.000 0.294 97 V C -0.112 175.934 176.094 -0.081 0.000 1.022 97 V CA -0.447 61.852 62.300 -0.002 0.000 0.850 97 V CB 1.519 33.371 31.823 0.048 0.000 0.992 97 V HN 0.603 nan 8.190 nan 0.000 0.426 98 I N 4.964 125.401 120.570 -0.221 0.000 2.355 98 I HA 0.436 4.546 4.170 -0.099 0.000 0.288 98 I C -0.990 174.937 176.117 -0.316 0.000 0.999 98 I CA -0.201 61.026 61.300 -0.121 0.000 1.163 98 I CB 1.344 39.323 38.000 -0.035 0.000 1.316 98 I HN 0.449 nan 8.210 nan 0.000 0.454 99 F N 4.934 124.897 119.950 0.021 0.000 2.334 99 F HA 0.325 4.794 4.527 -0.096 0.000 0.367 99 F C 0.442 176.311 175.800 0.115 0.000 1.115 99 F CA -0.563 57.468 58.000 0.053 0.000 1.116 99 F CB 1.030 40.119 39.000 0.149 0.000 1.230 99 F HN 0.405 nan 8.300 nan 0.000 0.484 100 Q N 5.824 125.710 119.800 0.144 0.000 2.340 100 Q HA 0.604 4.884 4.340 -0.099 0.000 0.259 100 Q C -1.323 174.792 176.000 0.193 0.000 0.964 100 Q CA -0.404 55.425 55.803 0.045 0.000 0.900 100 Q CB 0.678 29.393 28.738 -0.037 0.000 1.228 100 Q HN 0.504 nan 8.270 nan 0.000 0.449 101 F N 1.665 121.607 119.950 -0.013 0.000 2.773 101 F HA 0.821 5.288 4.527 -0.100 0.000 0.314 101 F C -3.026 172.787 175.800 0.022 0.000 1.160 101 F CA -2.297 55.723 58.000 0.033 0.000 0.920 101 F CB 1.093 40.119 39.000 0.044 0.000 1.323 101 F HN 0.299 nan 8.300 nan 0.000 0.457 102 P HA 0.329 nan 4.420 nan 0.000 0.296 102 P C -1.118 176.330 177.300 0.247 0.000 1.301 102 P CA -0.280 62.893 63.100 0.120 0.000 0.862 102 P CB 2.412 34.222 31.700 0.184 0.000 1.046 103 L N 3.374 124.651 121.223 0.091 0.000 2.499 103 L HA 0.095 4.376 4.340 -0.099 0.000 0.273 103 L C 0.080 177.028 176.870 0.131 0.000 1.195 103 L CA 1.161 56.099 54.840 0.164 0.000 0.882 103 L CB -0.313 41.754 42.059 0.013 0.000 1.133 103 L HN 0.342 nan 8.230 nan 0.000 0.483 104 Q N 4.903 124.803 119.800 0.167 0.000 2.294 104 Q HA 0.205 4.485 4.340 -0.099 0.000 0.264 104 Q C -1.430 174.696 176.000 0.209 0.000 0.992 104 Q CA -0.604 55.247 55.803 0.080 0.000 0.747 104 Q CB 1.034 29.843 28.738 0.119 0.000 1.262 104 Q HN 0.747 nan 8.270 nan 0.000 0.452 105 W N 3.390 124.786 121.300 0.159 0.000 6.190 105 W HA -0.265 4.385 4.660 -0.017 0.000 0.423 105 W C -0.488 176.191 176.519 0.266 0.000 1.680 105 W CA -0.183 57.246 57.345 0.140 0.000 1.036 105 W CB -1.312 28.183 29.460 0.060 0.000 2.908 105 W HN 0.811 nan 8.180 nan 0.000 1.429 106 F N -0.865 119.201 119.950 0.194 0.000 3.105 106 F HA -0.218 4.267 4.527 -0.069 0.000 0.280 106 F C 1.254 177.135 175.800 0.135 0.000 0.894 106 F CA 1.727 59.816 58.000 0.149 0.000 0.992 106 F CB -1.504 37.596 39.000 0.167 0.000 1.047 106 F HN 0.406 nan 8.300 nan 0.000 0.607 107 G N -1.661 107.313 108.800 0.289 0.000 2.634 107 G HA2 0.560 4.460 3.960 -0.099 0.000 0.309 107 G HA3 0.560 4.460 3.960 -0.099 0.000 0.309 107 G C -0.910 174.068 174.900 0.129 0.000 1.299 107 G CA -0.153 45.056 45.100 0.182 0.000 0.798 107 G HN 0.705 nan 8.290 nan 0.000 0.490 108 V N -1.100 118.778 119.914 -0.059 0.000 2.732 108 V HA 0.646 4.707 4.120 -0.099 0.000 0.297 108 V C -2.348 173.677 176.094 -0.114 0.000 1.060 108 V CA -1.747 60.342 62.300 -0.352 0.000 1.038 108 V CB 0.868 32.358 31.823 -0.554 0.000 1.003 108 V HN 0.468 nan 8.190 nan 0.000 0.481 109 P HA 0.175 nan 4.420 nan 0.000 0.265 109 P C 0.904 178.215 177.300 0.019 0.000 1.193 109 P CA 0.748 63.867 63.100 0.033 0.000 0.765 109 P CB 0.825 32.572 31.700 0.078 0.000 0.823 110 A N 4.311 127.168 122.820 0.061 0.000 1.929 110 A HA -0.273 3.988 4.320 -0.099 0.000 0.221 110 A C 2.035 179.641 177.584 0.037 0.000 1.211 110 A CA 1.982 54.047 52.037 0.048 0.000 0.657 110 A CB -1.644 17.388 19.000 0.054 0.000 0.827 110 A HN 0.682 nan 8.150 nan 0.000 0.462 111 I N -1.296 119.284 120.570 0.017 0.000 2.361 111 I HA -0.213 3.898 4.170 -0.099 0.000 0.251 111 I C 2.228 178.374 176.117 0.048 0.000 1.133 111 I CA 1.586 62.897 61.300 0.018 0.000 1.413 111 I CB -0.003 37.897 38.000 -0.167 0.000 1.073 111 I HN 0.437 nan 8.210 nan 0.000 0.424 112 L N 0.784 121.972 121.223 -0.059 0.000 2.179 112 L HA -0.112 4.168 4.340 -0.099 0.000 0.208 112 L C 2.213 179.012 176.870 -0.118 0.000 1.096 112 L CA 1.670 56.396 54.840 -0.191 0.000 0.779 112 L CB -0.719 41.155 42.059 -0.308 0.000 0.922 112 L HN 0.016 nan 8.230 nan 0.000 0.443 113 K N -0.002 120.406 120.400 0.014 0.000 2.097 113 K HA -0.018 4.242 4.320 -0.099 0.000 0.206 113 K C 1.991 178.685 176.600 0.157 0.000 1.049 113 K CA 1.573 57.941 56.287 0.136 0.000 0.933 113 K CB -0.947 31.596 32.500 0.073 0.000 0.717 113 K HN 0.362 nan 8.250 nan 0.000 0.442 114 G N -0.492 108.398 108.800 0.150 0.000 2.408 114 G HA2 -0.261 3.639 3.960 -0.099 0.000 0.217 114 G HA3 -0.261 3.639 3.960 -0.099 0.000 0.217 114 G C 1.427 176.524 174.900 0.328 0.000 1.150 114 G CA 0.668 45.882 45.100 0.191 0.000 0.776 114 G HN 0.524 nan 8.290 nan 0.000 0.542 115 W N 0.997 122.384 121.300 0.144 0.000 2.335 115 W HA -0.054 4.544 4.660 -0.103 0.000 0.311 115 W C 2.109 178.581 176.519 -0.078 0.000 1.213 115 W CA 1.394 58.729 57.345 -0.017 0.000 1.274 115 W CB -0.344 28.766 29.460 -0.583 0.000 1.148 115 W HN 0.137 nan 8.180 nan 0.000 0.498 116 F N 1.000 120.971 119.950 0.036 0.000 2.134 116 F HA -0.172 4.294 4.527 -0.102 0.000 0.299 116 F C 2.342 178.036 175.800 -0.176 0.000 1.097 116 F CA 2.128 59.911 58.000 -0.362 0.000 1.264 116 F CB -1.242 37.547 39.000 -0.351 0.000 1.001 116 F HN -0.009 nan 8.300 nan 0.000 0.479 117 E N -0.335 119.952 120.200 0.145 0.000 2.106 117 E HA -0.149 4.141 4.350 -0.099 0.000 0.192 117 E C 2.246 178.933 176.600 0.145 0.000 0.984 117 E CA 0.882 57.345 56.400 0.104 0.000 0.806 117 E CB -0.161 29.548 29.700 0.015 0.000 0.750 117 E HN 0.379 nan 8.360 nan 0.000 0.458 118 R N 0.241 120.818 120.500 0.128 0.000 2.210 118 R HA 0.032 4.312 4.340 -0.099 0.000 0.203 118 R C 2.124 178.515 176.300 0.151 0.000 1.010 118 R CA 0.537 56.744 56.100 0.179 0.000 1.008 118 R CB 0.306 30.690 30.300 0.140 0.000 0.923 118 R HN 0.078 nan 8.270 nan 0.000 0.469 119 V N -0.090 119.846 119.914 0.036 0.000 2.672 119 V HA 0.014 4.074 4.120 -0.099 0.000 0.242 119 V C 0.645 177.005 176.094 0.444 0.000 1.059 119 V CA 0.708 63.022 62.300 0.024 0.000 1.081 119 V CB -0.143 31.359 31.823 -0.535 0.000 0.752 119 V HN 0.020 nan 8.190 nan 0.000 0.472 120 F N 1.782 121.829 119.950 0.162 0.000 2.678 120 F HA 0.387 4.856 4.527 -0.097 0.000 0.358 120 F C 0.385 176.373 175.800 0.312 0.000 1.256 120 F CA -1.189 56.995 58.000 0.306 0.000 1.278 120 F CB -1.315 37.850 39.000 0.275 0.000 1.681 120 F HN 0.028 nan 8.300 nan 0.000 0.661 121 I N 0.506 121.335 120.570 0.432 0.000 2.612 121 I HA 0.310 4.421 4.170 -0.099 0.000 0.295 121 I C 1.278 177.431 176.117 0.060 0.000 1.011 121 I CA -0.411 61.038 61.300 0.249 0.000 1.326 121 I CB 0.852 38.900 38.000 0.080 0.000 1.427 121 I HN 0.435 nan 8.210 nan 0.000 0.537 122 G N 2.613 111.380 108.800 -0.056 0.000 2.559 122 G HA2 0.097 3.997 3.960 -0.099 0.000 0.235 122 G HA3 0.097 3.997 3.960 -0.099 0.000 0.235 122 G C 0.489 175.123 174.900 -0.443 0.000 1.266 122 G CA 0.042 44.785 45.100 -0.595 0.000 0.847 122 G HN 0.847 nan 8.290 nan 0.000 0.583 123 E N -0.414 119.463 120.200 -0.539 0.000 4.979 123 E HA -0.297 3.994 4.350 -0.099 0.000 0.189 123 E C 1.314 177.731 176.600 -0.305 0.000 1.006 123 E CA 2.022 58.264 56.400 -0.262 0.000 2.188 123 E CB -1.289 28.442 29.700 0.051 0.000 1.757 123 E HN 0.583 nan 8.360 nan 0.000 0.479 124 F N 0.742 120.259 119.950 -0.722 0.000 2.123 124 F HA 0.259 4.726 4.527 -0.100 0.000 0.289 124 F C 2.230 177.688 175.800 -0.571 0.000 1.099 124 F CA 2.385 59.941 58.000 -0.740 0.000 1.234 124 F CB -0.476 37.935 39.000 -0.982 0.000 1.034 124 F HN 0.069 nan 8.300 nan 0.000 0.479 125 A N -1.656 120.627 122.820 -0.895 0.000 2.169 125 A HA 0.266 4.526 4.320 -0.099 0.000 0.210 125 A C -0.609 176.469 177.584 -0.844 0.000 1.168 125 A CA 0.808 52.114 52.037 -1.218 0.000 0.813 125 A CB -0.686 17.896 19.000 -0.697 0.000 0.861 125 A HN 0.655 nan 8.150 nan 0.000 0.481 126 Y N -2.886 117.004 120.300 -0.682 0.000 2.702 126 Y HA 0.568 5.061 4.550 -0.096 0.000 0.336 126 Y C -0.864 174.757 175.900 -0.465 0.000 1.203 126 Y CA -0.899 56.814 58.100 -0.646 0.000 1.072 126 Y CB 0.344 38.455 38.460 -0.582 0.000 1.327 126 Y HN 0.202 nan 8.280 nan 0.000 0.456 127 T N -1.626 112.607 114.554 -0.535 0.000 2.894 127 T HA 0.376 4.667 4.350 -0.099 0.000 0.309 127 T C -0.702 173.837 174.700 -0.270 0.000 1.208 127 T CA -0.658 61.213 62.100 -0.380 0.000 1.016 127 T CB 0.972 69.719 68.868 -0.202 0.000 1.192 127 T HN 0.690 nan 8.240 nan 0.000 0.491 128 Y N 1.182 121.513 120.300 0.052 0.000 2.352 128 Y HA 0.224 4.714 4.550 -0.100 0.000 0.292 128 Y C 2.807 178.751 175.900 0.073 0.000 1.136 128 Y CA 0.977 59.144 58.100 0.111 0.000 1.227 128 Y CB -0.732 37.899 38.460 0.285 0.000 0.991 128 Y HN 0.876 nan 8.280 nan 0.000 0.545 129 A N -0.129 122.804 122.820 0.189 0.000 2.067 129 A HA 0.399 4.660 4.320 -0.099 0.000 0.217 129 A C 1.509 179.096 177.584 0.004 0.000 1.156 129 A CA 0.872 52.979 52.037 0.116 0.000 0.683 129 A CB -0.465 18.595 19.000 0.101 0.000 0.808 129 A HN 0.226 nan 8.150 nan 0.000 0.455 130 A N -0.090 122.672 122.820 -0.098 0.000 3.204 130 A HA 0.667 4.927 4.320 -0.099 0.000 0.327 130 A C 0.045 177.416 177.584 -0.355 0.000 0.998 130 A CA -0.467 51.459 52.037 -0.184 0.000 0.891 130 A CB -0.225 18.657 19.000 -0.196 0.000 1.061 130 A HN 0.355 nan 8.150 nan 0.000 0.478 131 M N 0.119 119.509 119.600 -0.351 0.000 2.245 131 M HA 0.452 4.872 4.480 -0.099 0.000 0.292 131 M C 0.663 176.637 176.300 -0.544 0.000 1.176 131 M CA -0.283 54.611 55.300 -0.676 0.000 1.035 131 M CB 0.199 32.522 32.600 -0.463 0.000 1.440 131 M HN 0.632 nan 8.290 nan 0.000 0.494 132 Y N 0.581 120.435 120.300 -0.744 0.000 1.654 132 Y HA -0.489 4.000 4.550 -0.101 0.000 0.203 132 Y C 1.944 177.451 175.900 -0.654 0.000 0.702 132 Y CA 2.108 59.749 58.100 -0.765 0.000 1.134 132 Y CB -1.601 36.528 38.460 -0.551 0.000 0.668 132 Y HN 0.868 nan 8.280 nan 0.000 0.799 133 D N 0.388 120.628 120.400 -0.267 0.000 2.292 133 D HA -0.217 4.363 4.640 -0.099 0.000 0.205 133 D C 0.986 177.229 176.300 -0.096 0.000 0.994 133 D CA 2.182 56.144 54.000 -0.065 0.000 0.897 133 D CB -0.435 40.434 40.800 0.115 0.000 0.907 133 D HN 0.605 nan 8.370 nan 0.000 0.467 134 K N 0.633 120.944 120.400 -0.150 0.000 2.397 134 K HA 0.223 4.484 4.320 -0.099 0.000 0.202 134 K C 1.082 177.532 176.600 -0.250 0.000 1.022 134 K CA -0.138 56.059 56.287 -0.149 0.000 1.141 134 K CB 1.101 33.541 32.500 -0.099 0.000 0.857 134 K HN 0.085 nan 8.250 nan 0.000 0.514 135 G N 1.955 110.533 108.800 -0.370 0.000 2.699 135 G HA2 0.013 3.913 3.960 -0.099 0.000 0.246 135 G HA3 0.013 3.913 3.960 -0.099 0.000 0.246 135 G C -1.872 172.751 174.900 -0.462 0.000 1.219 135 G CA -0.993 43.803 45.100 -0.507 0.000 0.866 135 G HN -0.104 nan 8.290 nan 0.000 0.572 136 P HA -0.073 nan 4.420 nan 0.000 0.219 136 P C 0.915 177.974 177.300 -0.403 0.000 1.146 136 P CA 0.963 63.712 63.100 -0.585 0.000 0.808 136 P CB 0.078 31.245 31.700 -0.889 0.000 0.779 137 F N -0.552 119.082 119.950 -0.527 0.000 2.660 137 F HA 0.205 4.671 4.527 -0.100 0.000 0.302 137 F C 1.842 177.375 175.800 -0.444 0.000 1.103 137 F CA -0.715 56.899 58.000 -0.643 0.000 1.340 137 F CB -1.116 37.097 39.000 -1.311 0.000 1.048 137 F HN -0.046 nan 8.300 nan 0.000 0.551 138 R N -0.910 119.513 120.500 -0.129 0.000 2.211 138 R HA -0.113 4.167 4.340 -0.099 0.000 0.240 138 R C 1.285 177.606 176.300 0.035 0.000 1.144 138 R CA 1.669 57.743 56.100 -0.045 0.000 0.992 138 R CB -0.991 29.272 30.300 -0.061 0.000 0.869 138 R HN 0.025 nan 8.270 nan 0.000 0.462 139 S N -0.232 115.500 115.700 0.053 0.000 2.575 139 S HA 0.125 4.536 4.470 -0.099 0.000 0.215 139 S C -0.050 174.687 174.600 0.228 0.000 0.966 139 S CA 0.009 58.287 58.200 0.129 0.000 0.911 139 S CB 0.178 63.449 63.200 0.119 0.000 0.780 139 S HN 0.315 nan 8.310 nan 0.000 0.514 140 K N 1.160 121.673 120.400 0.189 0.000 2.211 140 K HA 0.528 4.789 4.320 -0.099 0.000 0.237 140 K C -0.568 176.276 176.600 0.407 0.000 1.002 140 K CA -0.710 55.780 56.287 0.339 0.000 0.885 140 K CB 1.169 33.806 32.500 0.228 0.000 1.136 140 K HN -0.055 nan 8.250 nan 0.000 0.448 141 K N 0.363 121.064 120.400 0.501 0.000 2.422 141 K HA 0.620 4.881 4.320 -0.099 0.000 0.251 141 K C -1.396 175.421 176.600 0.361 0.000 0.933 141 K CA -0.877 55.626 56.287 0.359 0.000 0.798 141 K CB 2.258 34.795 32.500 0.062 0.000 1.238 141 K HN 0.656 nan 8.250 nan 0.000 0.428 142 A N 1.738 124.673 122.820 0.192 0.000 2.401 142 A HA 0.785 5.046 4.320 -0.099 0.000 0.310 142 A C -1.101 176.544 177.584 0.101 0.000 1.075 142 A CA -0.686 51.349 52.037 -0.003 0.000 0.746 142 A CB 1.353 20.052 19.000 -0.501 0.000 1.277 142 A HN 0.355 nan 8.150 nan 0.000 0.425 143 V N 1.815 121.823 119.914 0.158 0.000 2.841 143 V HA 0.495 4.556 4.120 -0.099 0.000 0.310 143 V C -0.683 175.531 176.094 0.200 0.000 1.090 143 V CA -0.469 61.929 62.300 0.163 0.000 0.930 143 V CB 1.836 33.771 31.823 0.187 0.000 1.014 143 V HN 0.788 nan 8.190 nan 0.000 0.425 144 L N 2.382 123.676 121.223 0.119 0.000 2.296 144 L HA 0.611 4.892 4.340 -0.099 0.000 0.286 144 L C 0.076 176.863 176.870 -0.138 0.000 1.023 144 L CA -0.211 54.688 54.840 0.098 0.000 0.812 144 L CB 1.873 43.997 42.059 0.107 0.000 1.223 144 L HN 0.691 nan 8.230 nan 0.000 0.421 145 S N 4.861 120.407 115.700 -0.257 0.000 2.532 145 S HA 0.626 5.036 4.470 -0.099 0.000 0.318 145 S C -0.453 173.763 174.600 -0.641 0.000 1.083 145 S CA -0.512 57.377 58.200 -0.518 0.000 1.131 145 S CB -0.012 62.813 63.200 -0.626 0.000 0.973 145 S HN 0.414 nan 8.310 nan 0.000 0.468 146 I N 3.871 124.036 120.570 -0.674 0.000 2.525 146 I HA 0.498 4.608 4.170 -0.099 0.000 0.301 146 I C 0.363 176.168 176.117 -0.520 0.000 0.992 146 I CA -0.806 60.020 61.300 -0.791 0.000 1.162 146 I CB 2.281 39.835 38.000 -0.743 0.000 1.332 146 I HN 0.525 nan 8.210 nan 0.000 0.458 147 T N 0.436 114.754 114.554 -0.393 0.000 2.887 147 T HA 0.743 5.034 4.350 -0.099 0.000 0.288 147 T C -0.332 174.266 174.700 -0.170 0.000 1.021 147 T CA -0.667 61.299 62.100 -0.224 0.000 1.000 147 T CB 1.941 70.765 68.868 -0.074 0.000 1.034 147 T HN 0.796 nan 8.240 nan 0.000 0.467 148 T N -1.361 113.124 114.554 -0.114 0.000 2.901 148 T HA 0.702 4.992 4.350 -0.099 0.000 0.293 148 T C 1.112 175.857 174.700 0.076 0.000 1.084 148 T CA -0.261 61.842 62.100 0.005 0.000 1.008 148 T CB 1.499 70.422 68.868 0.091 0.000 1.170 148 T HN 0.798 nan 8.240 nan 0.000 0.509 149 G N -0.084 108.787 108.800 0.120 0.000 2.510 149 G HA2 0.443 4.344 3.960 -0.099 0.000 0.212 149 G HA3 0.443 4.344 3.960 -0.099 0.000 0.212 149 G C 0.767 175.782 174.900 0.192 0.000 1.151 149 G CA 0.052 45.217 45.100 0.109 0.000 0.817 149 G HN 1.109 nan 8.290 nan 0.000 0.534 150 G N 0.802 109.768 108.800 0.278 0.000 2.467 150 G HA2 0.416 4.317 3.960 -0.099 0.000 0.257 150 G HA3 0.416 4.317 3.960 -0.099 0.000 0.257 150 G C 0.570 175.651 174.900 0.303 0.000 1.227 150 G CA 0.552 45.814 45.100 0.270 0.000 0.835 150 G HN 0.575 nan 8.290 nan 0.000 0.556 151 S N 0.843 116.613 115.700 0.117 0.000 2.606 151 S HA 0.337 4.748 4.470 -0.099 0.000 0.257 151 S C 1.792 176.330 174.600 -0.104 0.000 1.327 151 S CA 0.181 58.414 58.200 0.054 0.000 0.984 151 S CB 1.147 64.312 63.200 -0.058 0.000 0.941 151 S HN 0.957 nan 8.310 nan 0.000 0.576 152 G N 0.474 109.018 108.800 -0.428 0.000 2.422 152 G HA2 -0.147 3.753 3.960 -0.099 0.000 0.218 152 G HA3 -0.147 3.753 3.960 -0.099 0.000 0.218 152 G C 1.618 176.222 174.900 -0.493 0.000 1.140 152 G CA 0.780 45.237 45.100 -1.072 0.000 0.775 152 G HN 1.049 nan 8.290 nan 0.000 0.545 153 S N 0.131 115.655 115.700 -0.293 0.000 2.447 153 S HA 0.020 4.431 4.470 -0.099 0.000 0.233 153 S C 2.278 176.750 174.600 -0.214 0.000 1.006 153 S CA 1.003 59.081 58.200 -0.203 0.000 0.957 153 S CB -0.288 62.819 63.200 -0.156 0.000 0.773 153 S HN 0.335 nan 8.310 nan 0.000 0.507 154 M N -0.367 119.056 119.600 -0.296 0.000 2.394 154 M HA 0.092 4.512 4.480 -0.099 0.000 0.264 154 M C 0.654 176.697 176.300 -0.430 0.000 1.073 154 M CA 1.115 56.153 55.300 -0.437 0.000 1.111 154 M CB -0.219 31.996 32.600 -0.641 0.000 1.401 154 M HN 0.338 nan 8.290 nan 0.000 0.448 155 Y N -0.353 119.893 120.300 -0.090 0.000 2.571 155 Y HA 0.203 4.690 4.550 -0.105 0.000 0.275 155 Y C 1.395 177.260 175.900 -0.059 0.000 1.179 155 Y CA -0.863 57.218 58.100 -0.031 0.000 1.242 155 Y CB -0.329 38.140 38.460 0.015 0.000 1.126 155 Y HN 0.077 nan 8.280 nan 0.000 0.524 156 S N -1.193 114.510 115.700 0.004 0.000 2.681 156 S HA 0.221 4.632 4.470 -0.099 0.000 0.270 156 S C 1.252 175.861 174.600 0.014 0.000 1.209 156 S CA -0.648 57.550 58.200 -0.005 0.000 0.988 156 S CB 0.684 63.854 63.200 -0.051 0.000 1.006 156 S HN 0.315 nan 8.310 nan 0.000 0.558 157 L N 0.018 121.248 121.223 0.012 0.000 2.187 157 L HA -0.168 4.113 4.340 -0.099 0.000 0.213 157 L C 2.009 178.883 176.870 0.008 0.000 1.100 157 L CA 1.362 56.212 54.840 0.017 0.000 0.765 157 L CB -0.664 41.403 42.059 0.014 0.000 0.904 157 L HN 0.684 nan 8.230 nan 0.000 0.437 158 Q N -0.531 119.263 119.800 -0.010 0.000 2.282 158 Q HA 0.210 4.491 4.340 -0.099 0.000 0.206 158 Q C 0.812 176.790 176.000 -0.038 0.000 0.878 158 Q CA 0.069 55.861 55.803 -0.019 0.000 0.944 158 Q CB 0.467 29.190 28.738 -0.025 0.000 1.100 158 Q HN 0.292 nan 8.270 nan 0.000 0.509 159 G N 0.375 109.146 108.800 -0.048 0.000 2.432 159 G HA2 0.223 4.124 3.960 -0.099 0.000 0.257 159 G HA3 0.223 4.124 3.960 -0.099 0.000 0.257 159 G C 0.704 175.555 174.900 -0.081 0.000 1.238 159 G CA -0.495 44.546 45.100 -0.099 0.000 0.838 159 G HN 0.209 nan 8.290 nan 0.000 0.547 160 I N 1.071 121.558 120.570 -0.139 0.000 2.194 160 I HA -0.253 3.858 4.170 -0.099 0.000 0.246 160 I C 2.125 178.268 176.117 0.043 0.000 1.093 160 I CA 1.076 62.325 61.300 -0.086 0.000 1.355 160 I CB -0.277 37.633 38.000 -0.150 0.000 1.046 160 I HN 0.492 nan 8.210 nan 0.000 0.413 161 H N 0.954 120.019 119.070 -0.009 0.000 2.521 161 H HA 0.131 4.630 4.556 -0.094 0.000 0.286 161 H C 1.354 176.822 175.328 0.233 0.000 1.034 161 H CA 0.640 56.794 56.048 0.175 0.000 1.278 161 H CB -0.621 29.118 29.762 -0.037 0.000 1.386 161 H HN 0.482 nan 8.280 nan 0.000 0.567 162 G N 0.459 109.386 108.800 0.212 0.000 2.685 162 G HA2 -0.241 3.660 3.960 -0.099 0.000 0.387 162 G HA3 -0.241 3.660 3.960 -0.099 0.000 0.387 162 G C -0.867 174.141 174.900 0.179 0.000 1.324 162 G CA -0.292 44.914 45.100 0.176 0.000 0.878 162 G HN 0.378 nan 8.290 nan 0.000 0.527 163 D N -0.239 120.239 120.400 0.130 0.000 2.434 163 D HA 0.322 4.903 4.640 -0.099 0.000 0.252 163 D C 1.640 178.005 176.300 0.110 0.000 1.185 163 D CA 0.372 54.437 54.000 0.109 0.000 0.886 163 D CB 0.900 41.742 40.800 0.069 0.000 1.148 163 D HN 0.596 nan 8.370 nan 0.000 0.483 164 M N 4.339 124.008 119.600 0.115 0.000 2.159 164 M HA -0.150 4.270 4.480 -0.099 0.000 0.263 164 M C 1.246 177.554 176.300 0.013 0.000 1.063 164 M CA 1.501 56.807 55.300 0.010 0.000 1.110 164 M CB -0.348 32.254 32.600 0.004 0.000 1.374 164 M HN 0.404 nan 8.290 nan 0.000 0.411 165 N N -0.243 118.489 118.700 0.053 0.000 2.192 165 N HA -0.156 4.524 4.740 -0.099 0.000 0.188 165 N C 1.668 177.250 175.510 0.119 0.000 1.013 165 N CA 1.777 54.872 53.050 0.076 0.000 0.863 165 N CB -0.323 38.199 38.487 0.059 0.000 0.990 165 N HN 0.336 nan 8.380 nan 0.000 0.430 166 V N 1.424 121.397 119.914 0.099 0.000 2.548 166 V HA -0.093 3.967 4.120 -0.099 0.000 0.249 166 V C 2.221 178.417 176.094 0.170 0.000 1.055 166 V CA 0.844 63.225 62.300 0.135 0.000 1.065 166 V CB -0.151 31.736 31.823 0.108 0.000 0.681 166 V HN 0.207 nan 8.190 nan 0.000 0.462 167 I N -0.463 120.155 120.570 0.080 0.000 2.252 167 I HA -0.221 3.889 4.170 -0.099 0.000 0.245 167 I C 2.228 178.390 176.117 0.075 0.000 1.102 167 I CA 1.511 62.832 61.300 0.036 0.000 1.385 167 I CB -0.258 37.626 38.000 -0.193 0.000 1.064 167 I HN 0.250 nan 8.210 nan 0.000 0.414 168 L N -0.254 121.014 121.223 0.075 0.000 2.141 168 L HA -0.218 4.062 4.340 -0.099 0.000 0.209 168 L C 2.479 179.438 176.870 0.148 0.000 1.094 168 L CA 1.112 56.006 54.840 0.090 0.000 0.763 168 L CB -0.647 41.458 42.059 0.076 0.000 0.908 168 L HN 0.523 nan 8.230 nan 0.000 0.437 169 W N 2.769 124.102 121.300 0.055 0.000 2.302 169 W HA -0.220 4.376 4.660 -0.106 0.000 0.320 169 W C -0.709 175.847 176.519 0.062 0.000 1.241 169 W CA 1.965 59.361 57.345 0.085 0.000 1.264 169 W CB -1.524 27.981 29.460 0.076 0.000 1.154 169 W HN 0.126 nan 8.180 nan 0.000 0.483 170 P HA -0.199 nan 4.420 nan 0.000 0.217 170 P C 1.577 178.716 177.300 -0.268 0.000 1.148 170 P CA 2.363 65.353 63.100 -0.183 0.000 0.828 170 P CB -0.271 31.428 31.700 -0.001 0.000 0.783 171 I N -1.302 119.152 120.570 -0.194 0.000 2.270 171 I HA -0.166 3.944 4.170 -0.099 0.000 0.239 171 I C 2.516 178.473 176.117 -0.267 0.000 1.080 171 I CA 1.129 62.285 61.300 -0.241 0.000 1.383 171 I CB -0.844 37.071 38.000 -0.141 0.000 1.097 171 I HN -0.136 nan 8.210 nan 0.000 0.420 172 Q N 0.134 119.839 119.800 -0.157 0.000 2.084 172 Q HA -0.191 4.089 4.340 -0.099 0.000 0.202 172 Q C 2.370 178.234 176.000 -0.227 0.000 0.978 172 Q CA 2.012 57.765 55.803 -0.084 0.000 0.844 172 Q CB -0.194 28.619 28.738 0.126 0.000 0.898 172 Q HN 0.449 nan 8.270 nan 0.000 0.426 173 S N -0.224 115.195 115.700 -0.469 0.000 2.371 173 S HA -0.007 4.403 4.470 -0.099 0.000 0.219 173 S C 2.020 176.359 174.600 -0.434 0.000 1.040 173 S CA 0.886 58.655 58.200 -0.719 0.000 0.958 173 S CB -0.422 61.747 63.200 -1.719 0.000 0.860 173 S HN 0.447 nan 8.310 nan 0.000 0.487 174 G N 1.544 110.026 108.800 -0.530 0.000 2.440 174 G HA2 -0.089 3.812 3.960 -0.099 0.000 0.218 174 G HA3 -0.089 3.812 3.960 -0.099 0.000 0.218 174 G C 1.355 176.028 174.900 -0.377 0.000 1.154 174 G CA 1.231 46.093 45.100 -0.398 0.000 0.767 174 G HN 0.578 nan 8.290 nan 0.000 0.552 175 I N -0.599 119.758 120.570 -0.355 0.000 2.899 175 I HA 0.155 4.266 4.170 -0.099 0.000 0.257 175 I C 2.574 178.651 176.117 -0.065 0.000 1.115 175 I CA 0.044 61.149 61.300 -0.325 0.000 1.451 175 I CB -0.273 37.307 38.000 -0.700 0.000 1.251 175 I HN 0.054 nan 8.210 nan 0.000 0.456 176 L N 0.379 121.547 121.223 -0.092 0.000 1.973 176 L HA -0.211 4.069 4.340 -0.099 0.000 0.208 176 L C 2.832 179.840 176.870 0.231 0.000 1.073 176 L CA 1.768 56.697 54.840 0.148 0.000 0.746 176 L CB -1.015 41.030 42.059 -0.024 0.000 0.891 176 L HN 0.301 nan 8.230 nan 0.000 0.433 177 H N -0.106 118.879 119.070 -0.141 0.000 2.387 177 H HA -0.245 4.251 4.556 -0.100 0.000 0.299 177 H C 1.943 177.153 175.328 -0.198 0.000 1.090 177 H CA 1.475 57.378 56.048 -0.242 0.000 1.332 177 H CB -0.318 28.944 29.762 -0.833 0.000 1.386 177 H HN 0.251 nan 8.280 nan 0.000 0.516 178 F N 0.078 119.705 119.950 -0.539 0.000 2.154 178 F HA -0.249 4.221 4.527 -0.094 0.000 0.301 178 F C 1.885 177.224 175.800 -0.768 0.000 1.087 178 F CA 1.565 58.911 58.000 -1.090 0.000 1.274 178 F CB -0.366 38.077 39.000 -0.928 0.000 1.009 178 F HN 0.231 nan 8.300 nan 0.000 0.485 179 C N 0.706 119.726 119.300 -0.466 0.000 2.613 179 C HA 0.470 4.870 4.460 -0.099 0.000 0.273 179 C C 1.844 176.462 174.990 -0.621 0.000 1.304 179 C CA 0.558 59.217 59.018 -0.600 0.000 1.702 179 C CB -0.961 26.507 27.740 -0.454 0.000 1.792 179 C HN 0.888 nan 8.230 nan 0.000 0.588 180 G N -0.145 108.371 108.800 -0.473 0.000 2.195 180 G HA2 -0.213 3.688 3.960 -0.099 0.000 0.224 180 G HA3 -0.213 3.688 3.960 -0.099 0.000 0.224 180 G C -0.009 174.834 174.900 -0.094 0.000 0.990 180 G CA -0.545 44.355 45.100 -0.335 0.000 0.639 180 G HN 0.336 nan 8.290 nan 0.000 0.514 181 F N 1.827 121.816 119.950 0.065 0.000 2.553 181 F HA 0.403 4.871 4.527 -0.099 0.000 0.356 181 F C 1.312 177.236 175.800 0.207 0.000 1.142 181 F CA 0.537 58.639 58.000 0.171 0.000 1.322 181 F CB 0.640 39.760 39.000 0.200 0.000 1.126 181 F HN 0.097 nan 8.300 nan 0.000 0.599 182 Q N 2.404 122.476 119.800 0.453 0.000 2.398 182 Q HA 0.362 4.643 4.340 -0.099 0.000 0.251 182 Q C -1.056 175.121 176.000 0.295 0.000 0.999 182 Q CA -0.647 55.341 55.803 0.309 0.000 0.874 182 Q CB 1.578 30.421 28.738 0.174 0.000 1.215 182 Q HN 0.334 nan 8.270 nan 0.000 0.470 183 V N 5.120 125.222 119.914 0.313 0.000 2.432 183 V HA 0.207 4.267 4.120 -0.099 0.000 0.271 183 V C 0.456 176.663 176.094 0.188 0.000 1.046 183 V CA -0.221 62.233 62.300 0.257 0.000 0.945 183 V CB 0.377 32.402 31.823 0.338 0.000 0.992 183 V HN 0.655 nan 8.190 nan 0.000 0.471 184 L N 3.341 124.645 121.223 0.133 0.000 2.469 184 L HA 0.423 4.704 4.340 -0.099 0.000 0.253 184 L C 0.791 177.712 176.870 0.085 0.000 1.143 184 L CA -0.737 54.160 54.840 0.095 0.000 0.804 184 L CB 0.534 42.648 42.059 0.092 0.000 1.214 184 L HN 0.591 nan 8.230 nan 0.000 0.476 185 E N 2.249 122.487 120.200 0.063 0.000 2.415 185 E HA 0.057 4.347 4.350 -0.099 0.000 0.263 185 E C -2.184 174.435 176.600 0.031 0.000 0.995 185 E CA -1.490 54.935 56.400 0.042 0.000 0.915 185 E CB 0.006 29.727 29.700 0.034 0.000 0.951 185 E HN 0.268 nan 8.360 nan 0.000 0.449 186 P HA -0.052 nan 4.420 nan 0.000 0.271 186 P C -0.767 176.460 177.300 -0.121 0.000 1.216 186 P CA -0.143 62.923 63.100 -0.057 0.000 0.776 186 P CB 0.723 32.381 31.700 -0.071 0.000 0.881 187 Q N 2.483 122.143 119.800 -0.233 0.000 2.421 187 Q HA 0.351 4.632 4.340 -0.099 0.000 0.242 187 Q C -1.019 174.740 176.000 -0.402 0.000 1.024 187 Q CA -0.034 55.559 55.803 -0.350 0.000 0.891 187 Q CB -0.445 27.860 28.738 -0.722 0.000 1.222 187 Q HN 0.376 nan 8.270 nan 0.000 0.483 188 L N 3.257 124.280 121.223 -0.334 0.000 2.280 188 L HA 0.520 4.801 4.340 -0.099 0.000 0.287 188 L C 0.041 176.638 176.870 -0.454 0.000 1.023 188 L CA -0.767 53.791 54.840 -0.471 0.000 0.819 188 L CB 1.579 43.327 42.059 -0.519 0.000 1.212 188 L HN 0.555 nan 8.230 nan 0.000 0.420 189 T N 0.229 114.509 114.554 -0.455 0.000 2.893 189 T HA 0.431 4.721 4.350 -0.099 0.000 0.324 189 T C -0.457 174.078 174.700 -0.275 0.000 1.082 189 T CA -0.459 61.478 62.100 -0.272 0.000 0.983 189 T CB 0.010 68.794 68.868 -0.140 0.000 1.005 189 T HN 0.203 nan 8.240 nan 0.000 0.475 190 Y N 2.841 123.113 120.300 -0.048 0.000 2.397 190 Y HA 0.315 4.804 4.550 -0.102 0.000 0.335 190 Y C 1.563 177.463 175.900 -0.000 0.000 1.213 190 Y CA 0.287 58.388 58.100 0.001 0.000 1.391 190 Y CB 0.742 39.228 38.460 0.043 0.000 1.293 190 Y HN 1.002 nan 8.280 nan 0.000 0.557 191 S N 0.797 116.629 115.700 0.220 0.000 3.336 191 S HA -0.273 4.137 4.470 -0.099 0.000 0.362 191 S C 0.697 175.322 174.600 0.041 0.000 0.941 191 S CA 0.470 58.762 58.200 0.154 0.000 1.297 191 S CB -1.789 61.534 63.200 0.204 0.000 0.915 191 S HN 0.728 nan 8.310 nan 0.000 0.527 192 I N 1.311 121.849 120.570 -0.054 0.000 2.756 192 I HA 0.129 4.240 4.170 -0.099 0.000 0.262 192 I C 2.017 178.020 176.117 -0.191 0.000 1.225 192 I CA 1.488 62.667 61.300 -0.202 0.000 1.472 192 I CB -0.759 37.074 38.000 -0.280 0.000 1.094 192 I HN 0.668 nan 8.210 nan 0.000 0.454 193 G N -1.207 107.513 108.800 -0.133 0.000 2.712 193 G HA2 -0.127 3.773 3.960 -0.099 0.000 0.212 193 G HA3 -0.127 3.773 3.960 -0.099 0.000 0.212 193 G C 1.124 175.843 174.900 -0.301 0.000 1.142 193 G CA 0.177 45.148 45.100 -0.215 0.000 0.789 193 G HN 0.506 nan 8.290 nan 0.000 0.535 194 H N 0.285 119.320 119.070 -0.059 0.000 2.467 194 H HA 0.230 4.725 4.556 -0.100 0.000 0.275 194 H C -0.268 175.024 175.328 -0.061 0.000 1.131 194 H CA 0.022 56.042 56.048 -0.048 0.000 0.989 194 H CB 0.465 30.209 29.762 -0.029 0.000 1.696 194 H HN 0.037 nan 8.280 nan 0.000 0.574 195 T N 2.770 117.313 114.554 -0.018 0.000 2.770 195 T HA 0.278 4.568 4.350 -0.099 0.000 0.283 195 T C -2.392 172.270 174.700 -0.063 0.000 0.988 195 T CA -1.455 60.611 62.100 -0.056 0.000 0.957 195 T CB 2.179 70.961 68.868 -0.143 0.000 0.930 195 T HN 0.048 nan 8.240 nan 0.000 0.443 196 P HA 0.123 nan 4.420 nan 0.000 0.266 196 P C 0.689 177.972 177.300 -0.028 0.000 1.193 196 P CA -0.133 62.954 63.100 -0.021 0.000 0.770 196 P CB 0.438 32.133 31.700 -0.009 0.000 0.836 197 A N 3.695 126.505 122.820 -0.016 0.000 1.958 197 A HA -0.259 4.001 4.320 -0.099 0.000 0.221 197 A C 1.781 179.372 177.584 0.012 0.000 1.178 197 A CA 2.214 54.249 52.037 -0.003 0.000 0.642 197 A CB -1.217 17.787 19.000 0.007 0.000 0.816 197 A HN 0.722 nan 8.150 nan 0.000 0.453 198 D N 0.139 120.545 120.400 0.010 0.000 2.117 198 D HA -0.061 4.519 4.640 -0.099 0.000 0.198 198 D C 2.023 178.336 176.300 0.022 0.000 0.982 198 D CA 1.351 55.362 54.000 0.018 0.000 0.828 198 D CB -0.584 40.224 40.800 0.014 0.000 0.967 198 D HN 0.422 nan 8.370 nan 0.000 0.464 199 A N 1.693 124.517 122.820 0.007 0.000 1.877 199 A HA -0.188 4.072 4.320 -0.099 0.000 0.216 199 A C 2.423 180.015 177.584 0.013 0.000 1.186 199 A CA 1.430 53.470 52.037 0.005 0.000 0.620 199 A CB -0.663 18.328 19.000 -0.015 0.000 0.822 199 A HN 0.117 nan 8.150 nan 0.000 0.443 200 R N -0.461 120.028 120.500 -0.019 0.000 2.103 200 R HA -0.137 4.144 4.340 -0.099 0.000 0.242 200 R C 1.984 178.406 176.300 0.204 0.000 1.142 200 R CA 1.772 57.871 56.100 -0.002 0.000 0.960 200 R CB -0.613 29.638 30.300 -0.081 0.000 0.858 200 R HN 0.610 nan 8.270 nan 0.000 0.439 201 I N 0.452 121.104 120.570 0.136 0.000 2.394 201 I HA -0.241 3.870 4.170 -0.099 0.000 0.251 201 I C 2.203 178.387 176.117 0.112 0.000 1.136 201 I CA 1.085 62.462 61.300 0.128 0.000 1.425 201 I CB -0.207 37.839 38.000 0.077 0.000 1.079 201 I HN 0.115 nan 8.210 nan 0.000 0.425 202 Q N 0.792 120.648 119.800 0.093 0.000 2.123 202 Q HA -0.040 4.240 4.340 -0.099 0.000 0.199 202 Q C 2.172 178.238 176.000 0.111 0.000 0.966 202 Q CA 1.377 57.228 55.803 0.081 0.000 0.845 202 Q CB -0.187 28.585 28.738 0.057 0.000 0.907 202 Q HN 0.489 nan 8.270 nan 0.000 0.439 203 I N -0.220 120.437 120.570 0.146 0.000 2.208 203 I HA -0.312 3.799 4.170 -0.099 0.000 0.245 203 I C 1.918 178.166 176.117 0.219 0.000 1.097 203 I CA 1.046 62.457 61.300 0.185 0.000 1.363 203 I CB -0.305 37.840 38.000 0.241 0.000 1.051 203 I HN 0.207 nan 8.210 nan 0.000 0.413 204 L N 0.183 121.540 121.223 0.224 0.000 2.046 204 L HA -0.212 4.069 4.340 -0.099 0.000 0.208 204 L C 2.698 179.645 176.870 0.128 0.000 1.077 204 L CA 1.292 56.215 54.840 0.139 0.000 0.747 204 L CB -0.521 41.573 42.059 0.059 0.000 0.896 204 L HN 0.255 nan 8.230 nan 0.000 0.432 205 E N -0.078 120.181 120.200 0.098 0.000 2.107 205 E HA -0.123 4.167 4.350 -0.099 0.000 0.191 205 E C 2.159 178.807 176.600 0.079 0.000 0.982 205 E CA 1.191 57.628 56.400 0.061 0.000 0.809 205 E CB -0.367 29.361 29.700 0.047 0.000 0.756 205 E HN 0.507 nan 8.360 nan 0.000 0.459 206 G N 0.699 109.569 108.800 0.117 0.000 2.418 206 G HA2 -0.269 3.632 3.960 -0.099 0.000 0.217 206 G HA3 -0.269 3.632 3.960 -0.099 0.000 0.217 206 G C 1.469 176.488 174.900 0.199 0.000 1.158 206 G CA 0.637 45.813 45.100 0.127 0.000 0.771 206 G HN 0.388 nan 8.290 nan 0.000 0.545 207 W N 1.488 122.772 121.300 -0.027 0.000 2.335 207 W HA -0.124 4.478 4.660 -0.097 0.000 0.311 207 W C 2.439 178.918 176.519 -0.067 0.000 1.213 207 W CA 1.291 58.603 57.345 -0.055 0.000 1.274 207 W CB 0.114 29.524 29.460 -0.084 0.000 1.148 207 W HN 0.196 nan 8.180 nan 0.000 0.498 208 K N 0.142 120.482 120.400 -0.099 0.000 2.097 208 K HA -0.206 4.055 4.320 -0.099 0.000 0.205 208 K C 1.872 178.371 176.600 -0.169 0.000 1.050 208 K CA 1.331 57.464 56.287 -0.258 0.000 0.938 208 K CB -0.344 32.061 32.500 -0.159 0.000 0.718 208 K HN -0.101 nan 8.250 nan 0.000 0.442 209 K N 1.697 122.062 120.400 -0.059 0.000 2.097 209 K HA -0.108 4.153 4.320 -0.099 0.000 0.206 209 K C 2.030 178.610 176.600 -0.033 0.000 1.049 209 K CA 1.200 57.469 56.287 -0.029 0.000 0.933 209 K CB -0.066 32.442 32.500 0.013 0.000 0.717 209 K HN -0.010 nan 8.250 nan 0.000 0.442 210 R N 0.120 120.610 120.500 -0.017 0.000 2.073 210 R HA -0.067 4.214 4.340 -0.099 0.000 0.234 210 R C 1.985 178.227 176.300 -0.096 0.000 1.134 210 R CA 1.559 57.661 56.100 0.003 0.000 0.952 210 R CB -0.359 30.022 30.300 0.135 0.000 0.850 210 R HN 0.199 nan 8.270 nan 0.000 0.433 211 L N 0.891 121.935 121.223 -0.298 0.000 2.450 211 L HA -0.126 4.155 4.340 -0.099 0.000 0.224 211 L C 1.858 178.611 176.870 -0.195 0.000 1.149 211 L CA 1.108 55.713 54.840 -0.392 0.000 0.816 211 L CB -0.276 41.360 42.059 -0.706 0.000 0.932 211 L HN 0.293 nan 8.230 nan 0.000 0.449 212 E N 0.106 120.246 120.200 -0.099 0.000 2.274 212 E HA -0.070 4.221 4.350 -0.099 0.000 0.194 212 E C 0.609 177.261 176.600 0.086 0.000 0.996 212 E CA 0.593 56.994 56.400 0.002 0.000 0.840 212 E CB 0.088 29.786 29.700 -0.003 0.000 0.772 212 E HN 0.559 nan 8.360 nan 0.000 0.491 213 N N 0.223 118.972 118.700 0.081 0.000 2.387 213 N HA 0.059 4.740 4.740 -0.099 0.000 0.259 213 N C 0.850 176.453 175.510 0.155 0.000 1.369 213 N CA 0.036 53.166 53.050 0.134 0.000 0.867 213 N CB 0.763 39.306 38.487 0.093 0.000 1.341 213 N HN 0.042 nan 8.380 nan 0.000 0.495 214 I N 0.551 121.209 120.570 0.147 0.000 2.264 214 I HA -0.150 3.961 4.170 -0.099 0.000 0.248 214 I C 1.986 178.250 176.117 0.245 0.000 1.111 214 I CA 1.411 62.796 61.300 0.142 0.000 1.382 214 I CB -0.056 37.961 38.000 0.028 0.000 1.060 214 I HN 0.374 nan 8.210 nan 0.000 0.418 215 W N 1.028 122.451 121.300 0.205 0.000 2.465 215 W HA -0.161 4.440 4.660 -0.099 0.000 0.268 215 W C 1.062 177.668 176.519 0.146 0.000 1.242 215 W CA 1.131 58.611 57.345 0.225 0.000 1.248 215 W CB -0.031 29.604 29.460 0.292 0.000 1.118 215 W HN 0.224 nan 8.180 nan 0.000 0.587 216 D N 0.410 120.912 120.400 0.170 0.000 2.339 216 D HA 0.007 4.588 4.640 -0.099 0.000 0.217 216 D C -0.023 176.287 176.300 0.017 0.000 1.050 216 D CA 0.488 54.533 54.000 0.075 0.000 0.856 216 D CB 0.031 40.904 40.800 0.123 0.000 0.922 216 D HN 0.258 nan 8.370 nan 0.000 0.518 217 E N 0.856 121.060 120.200 0.007 0.000 2.383 217 E HA 0.094 4.384 4.350 -0.099 0.000 0.264 217 E C 0.511 177.098 176.600 -0.022 0.000 1.050 217 E CA 0.036 56.441 56.400 0.007 0.000 0.896 217 E CB 0.917 30.634 29.700 0.030 0.000 0.982 217 E HN -0.076 nan 8.360 nan 0.000 0.424 218 T N 2.430 116.984 114.554 0.000 0.000 2.761 218 T HA 0.245 4.536 4.350 -0.099 0.000 0.296 218 T C -2.098 172.611 174.700 0.015 0.000 0.934 218 T CA -1.868 60.234 62.100 0.004 0.000 1.091 218 T CB 0.780 69.657 68.868 0.015 0.000 0.896 218 T HN 0.183 nan 8.240 nan 0.000 0.515 219 P HA 0.218 nan 4.420 nan 0.000 0.273 219 P C 0.224 177.546 177.300 0.038 0.000 1.250 219 P CA -0.648 62.481 63.100 0.049 0.000 0.793 219 P CB 0.766 32.513 31.700 0.078 0.000 1.011 220 L N 0.083 121.315 121.223 0.016 0.000 2.482 220 L HA 0.078 4.359 4.340 -0.099 0.000 0.273 220 L C 0.843 177.562 176.870 -0.252 0.000 1.228 220 L CA -0.270 54.495 54.840 -0.126 0.000 0.827 220 L CB -0.399 41.526 42.059 -0.224 0.000 1.099 220 L HN 0.395 nan 8.230 nan 0.000 0.494 221 Y N 1.728 121.787 120.300 -0.402 0.000 2.327 221 Y HA 0.434 4.925 4.550 -0.099 0.000 0.336 221 Y C -0.912 174.654 175.900 -0.558 0.000 1.035 221 Y CA -0.410 57.492 58.100 -0.329 0.000 1.165 221 Y CB 0.507 38.870 38.460 -0.162 0.000 1.181 221 Y HN 0.178 nan 8.280 nan 0.000 0.494 222 F N 3.852 123.223 119.950 -0.965 0.000 2.556 222 F HA 0.638 5.105 4.527 -0.101 0.000 0.314 222 F C 0.065 175.376 175.800 -0.814 0.000 1.106 222 F CA -1.207 56.409 58.000 -0.639 0.000 0.911 222 F CB 1.412 40.070 39.000 -0.569 0.000 1.190 222 F HN 0.672 nan 8.300 nan 0.000 0.448 223 A N 4.067 126.813 122.820 -0.124 0.000 2.548 223 A HA 0.411 4.671 4.320 -0.099 0.000 0.247 223 A C -2.417 175.290 177.584 0.206 0.000 1.067 223 A CA -0.884 51.202 52.037 0.083 0.000 0.757 223 A CB -0.743 18.412 19.000 0.258 0.000 0.996 223 A HN 0.432 nan 8.150 nan 0.000 0.504 224 P HA 0.099 nan 4.420 nan 0.000 0.269 224 P C 0.914 178.412 177.300 0.329 0.000 1.215 224 P CA 0.141 63.377 63.100 0.227 0.000 0.780 224 P CB 0.734 32.538 31.700 0.173 0.000 0.898 225 S N -0.421 115.441 115.700 0.270 0.000 2.515 225 S HA -0.120 4.291 4.470 -0.099 0.000 0.231 225 S C 1.624 176.420 174.600 0.326 0.000 0.987 225 S CA 0.974 59.368 58.200 0.324 0.000 0.936 225 S CB -1.214 62.085 63.200 0.165 0.000 0.766 225 S HN 0.518 nan 8.310 nan 0.000 0.528 226 S N 2.241 118.060 115.700 0.199 0.000 2.474 226 S HA 0.105 4.516 4.470 -0.099 0.000 0.235 226 S C 1.565 176.194 174.600 0.049 0.000 0.997 226 S CA 0.503 58.770 58.200 0.111 0.000 0.949 226 S CB -0.838 62.407 63.200 0.075 0.000 0.766 226 S HN 0.616 nan 8.310 nan 0.000 0.517 227 L N -0.483 120.730 121.223 -0.018 0.000 2.599 227 L HA 0.376 4.657 4.340 -0.099 0.000 0.230 227 L C -0.272 176.294 176.870 -0.506 0.000 1.141 227 L CA -0.032 54.624 54.840 -0.307 0.000 0.877 227 L CB -0.427 41.317 42.059 -0.524 0.000 1.009 227 L HN 0.218 nan 8.230 nan 0.000 0.447 228 F N -1.234 118.709 119.950 -0.012 0.000 2.556 228 F HA 0.360 4.828 4.527 -0.098 0.000 0.327 228 F C 0.344 176.137 175.800 -0.012 0.000 1.059 228 F CA -1.208 56.790 58.000 -0.003 0.000 0.953 228 F CB 0.924 39.946 39.000 0.036 0.000 1.227 228 F HN -0.214 nan 8.300 nan 0.000 0.478 229 D N 2.837 123.325 120.400 0.146 0.000 2.411 229 D HA 0.234 4.814 4.640 -0.099 0.000 0.225 229 D C -0.059 176.176 176.300 -0.108 0.000 1.156 229 D CA 0.007 54.009 54.000 0.002 0.000 0.874 229 D CB 0.934 41.707 40.800 -0.044 0.000 1.034 229 D HN 0.394 nan 8.370 nan 0.000 0.502 230 L N 3.698 124.873 121.223 -0.080 0.000 2.436 230 L HA 0.078 4.358 4.340 -0.099 0.000 0.244 230 L C 0.123 176.639 176.870 -0.591 0.000 1.396 230 L CA -0.273 54.464 54.840 -0.172 0.000 1.217 230 L CB -1.295 40.814 42.059 0.083 0.000 1.420 230 L HN 0.261 nan 8.230 nan 0.000 0.434 231 N N -1.769 116.208 118.700 -1.205 0.000 2.446 231 N HA 0.238 4.918 4.740 -0.099 0.000 0.272 231 N C 0.065 174.890 175.510 -1.141 0.000 1.127 231 N CA -0.859 51.580 53.050 -1.020 0.000 0.896 231 N CB 0.533 38.806 38.487 -0.356 0.000 1.658 231 N HN -0.112 nan 8.380 nan 0.000 0.483 232 F N -0.114 119.598 119.950 -0.395 0.000 2.192 232 F HA -0.143 4.324 4.527 -0.101 0.000 0.301 232 F C 2.569 178.335 175.800 -0.055 0.000 1.079 232 F CA 1.321 59.293 58.000 -0.046 0.000 1.303 232 F CB -0.283 38.783 39.000 0.111 0.000 1.024 232 F HN 0.673 nan 8.300 nan 0.000 0.494 233 Q N 0.921 120.751 119.800 0.051 0.000 2.079 233 Q HA -0.080 4.201 4.340 -0.099 0.000 0.200 233 Q C 2.126 178.115 176.000 -0.017 0.000 0.974 233 Q CA 1.830 57.651 55.803 0.031 0.000 0.840 233 Q CB -0.466 28.279 28.738 0.013 0.000 0.898 233 Q HN 0.307 nan 8.270 nan 0.000 0.430 234 A N -0.920 121.836 122.820 -0.106 0.000 2.167 234 A HA 0.317 4.577 4.320 -0.099 0.000 0.214 234 A C 1.611 179.163 177.584 -0.054 0.000 1.151 234 A CA 0.920 52.901 52.037 -0.093 0.000 0.735 234 A CB -0.711 18.204 19.000 -0.141 0.000 0.802 234 A HN 0.756 nan 8.150 nan 0.000 0.467 235 G N -2.252 106.513 108.800 -0.059 0.000 2.143 235 G HA2 -0.255 3.646 3.960 -0.099 0.000 0.248 235 G HA3 -0.255 3.646 3.960 -0.099 0.000 0.248 235 G C 0.375 175.411 174.900 0.226 0.000 0.991 235 G CA -0.050 45.118 45.100 0.114 0.000 0.689 235 G HN 0.941 nan 8.290 nan 0.000 0.522 236 F N -2.197 117.759 119.950 0.010 0.000 3.067 236 F HA -0.196 4.273 4.527 -0.097 0.000 0.279 236 F C 1.065 176.947 175.800 0.137 0.000 0.945 236 F CA 1.000 59.017 58.000 0.028 0.000 0.948 236 F CB -1.635 37.350 39.000 -0.026 0.000 0.898 236 F HN 0.396 nan 8.300 nan 0.000 0.746 237 L N 0.108 121.468 121.223 0.228 0.000 2.360 237 L HA 0.466 4.746 4.340 -0.099 0.000 0.271 237 L C 0.747 177.762 176.870 0.242 0.000 1.057 237 L CA -0.964 54.028 54.840 0.254 0.000 0.803 237 L CB 1.288 43.429 42.059 0.138 0.000 1.207 237 L HN 0.231 nan 8.230 nan 0.000 0.445 238 M N 2.312 122.013 119.600 0.169 0.000 2.260 238 M HA 0.048 4.468 4.480 -0.099 0.000 0.348 238 M C -0.134 176.091 176.300 -0.124 0.000 1.342 238 M CA 0.168 55.346 55.300 -0.204 0.000 1.040 238 M CB 0.206 32.611 32.600 -0.324 0.000 1.810 238 M HN 0.376 nan 8.290 nan 0.000 0.453 239 K N 4.012 124.316 120.400 -0.160 0.000 2.524 239 K HA -0.088 4.173 4.320 -0.099 0.000 0.279 239 K C 0.711 177.262 176.600 -0.082 0.000 0.993 239 K CA -0.038 56.194 56.287 -0.091 0.000 1.030 239 K CB 0.497 32.944 32.500 -0.089 0.000 0.891 239 K HN 0.561 nan 8.250 nan 0.000 0.488 240 K N 2.675 123.046 120.400 -0.049 0.000 2.044 240 K HA -0.236 4.025 4.320 -0.099 0.000 0.210 240 K C 1.540 178.114 176.600 -0.044 0.000 1.049 240 K CA 1.968 58.232 56.287 -0.038 0.000 0.927 240 K CB -0.127 32.359 32.500 -0.024 0.000 0.713 240 K HN 0.541 nan 8.250 nan 0.000 0.443 241 E N 0.235 120.408 120.200 -0.044 0.000 2.097 241 E HA -0.166 4.124 4.350 -0.099 0.000 0.196 241 E C 1.950 178.518 176.600 -0.054 0.000 1.000 241 E CA 1.385 57.760 56.400 -0.041 0.000 0.804 241 E CB -0.449 29.228 29.700 -0.037 0.000 0.740 241 E HN 0.018 nan 8.360 nan 0.000 0.454 242 V N 1.053 120.920 119.914 -0.080 0.000 2.427 242 V HA -0.274 3.787 4.120 -0.099 0.000 0.248 242 V C 2.284 178.321 176.094 -0.094 0.000 1.051 242 V CA 1.904 64.141 62.300 -0.105 0.000 1.048 242 V CB -0.565 31.150 31.823 -0.180 0.000 0.666 242 V HN 0.260 nan 8.190 nan 0.000 0.456 243 Q N -0.361 119.387 119.800 -0.086 0.000 2.084 243 Q HA -0.220 4.061 4.340 -0.099 0.000 0.202 243 Q C 2.073 178.048 176.000 -0.042 0.000 0.978 243 Q CA 1.762 57.527 55.803 -0.063 0.000 0.844 243 Q CB -0.207 28.502 28.738 -0.047 0.000 0.898 243 Q HN 0.646 nan 8.270 nan 0.000 0.426 244 D N 0.498 120.876 120.400 -0.037 0.000 2.117 244 D HA -0.157 4.423 4.640 -0.099 0.000 0.198 244 D C 1.636 177.919 176.300 -0.027 0.000 0.982 244 D CA 1.037 55.021 54.000 -0.027 0.000 0.828 244 D CB -0.093 40.693 40.800 -0.024 0.000 0.967 244 D HN 0.188 nan 8.370 nan 0.000 0.464 245 E N 0.385 120.566 120.200 -0.032 0.000 2.110 245 E HA -0.169 4.122 4.350 -0.099 0.000 0.193 245 E C 1.641 178.226 176.600 -0.025 0.000 0.988 245 E CA 0.885 57.269 56.400 -0.028 0.000 0.804 245 E CB 0.102 29.783 29.700 -0.032 0.000 0.745 245 E HN 0.022 nan 8.360 nan 0.000 0.458 246 E N -0.094 120.088 120.200 -0.031 0.000 2.427 246 E HA -0.019 4.272 4.350 -0.099 0.000 0.196 246 E C 1.148 177.738 176.600 -0.016 0.000 1.028 246 E CA 0.488 56.875 56.400 -0.022 0.000 0.864 246 E CB 0.162 29.845 29.700 -0.029 0.000 0.813 246 E HN 0.130 nan 8.360 nan 0.000 0.514 247 K N 0.163 120.552 120.400 -0.019 0.000 2.283 247 K HA -0.034 4.227 4.320 -0.099 0.000 0.202 247 K C 0.948 177.537 176.600 -0.019 0.000 1.048 247 K CA 0.838 57.115 56.287 -0.016 0.000 0.948 247 K CB 0.070 32.560 32.500 -0.015 0.000 0.742 247 K HN 0.120 nan 8.250 nan 0.000 0.458 248 N N 0.764 119.453 118.700 -0.019 0.000 2.422 248 N HA -0.031 4.649 4.740 -0.099 0.000 0.181 248 N C -0.073 175.423 175.510 -0.023 0.000 1.080 248 N CA 0.604 53.642 53.050 -0.021 0.000 0.893 248 N CB 0.303 38.780 38.487 -0.017 0.000 0.973 248 N HN -0.009 nan 8.380 nan 0.000 0.456 249 K N 1.448 121.838 120.400 -0.018 0.000 2.234 249 K HA 0.108 4.369 4.320 -0.099 0.000 0.282 249 K C 1.114 177.688 176.600 -0.042 0.000 1.039 249 K CA -0.185 56.095 56.287 -0.011 0.000 0.928 249 K CB 2.189 34.699 32.500 0.017 0.000 1.039 249 K HN 0.015 nan 8.250 nan 0.000 0.470 250 K N 2.051 122.394 120.400 -0.094 0.000 2.025 250 K HA -0.032 4.228 4.320 -0.099 0.000 0.207 250 K C -0.117 176.272 176.600 -0.351 0.000 1.049 250 K CA 1.238 57.362 56.287 -0.272 0.000 0.933 250 K CB 0.128 32.365 32.500 -0.439 0.000 0.714 250 K HN 0.302 nan 8.250 nan 0.000 0.438 251 F N 0.361 120.308 119.950 -0.005 0.000 2.432 251 F HA 0.397 4.864 4.527 -0.100 0.000 0.329 251 F C 1.151 176.960 175.800 0.015 0.000 1.076 251 F CA -0.671 57.331 58.000 0.003 0.000 1.018 251 F CB 1.114 40.108 39.000 -0.010 0.000 1.201 251 F HN 0.028 nan 8.300 nan 0.000 0.489 252 G N 0.913 109.868 108.800 0.257 0.000 2.621 252 G HA2 0.344 4.245 3.960 -0.099 0.000 0.271 252 G HA3 0.344 4.245 3.960 -0.099 0.000 0.271 252 G C 0.513 175.515 174.900 0.169 0.000 1.236 252 G CA -0.480 44.724 45.100 0.173 0.000 0.958 252 G HN 0.626 nan 8.290 nan 0.000 0.512 253 L N 0.017 121.342 121.223 0.171 0.000 2.131 253 L HA 0.183 4.463 4.340 -0.099 0.000 0.206 253 L C 1.717 178.759 176.870 0.287 0.000 1.087 253 L CA 1.565 56.551 54.840 0.243 0.000 0.767 253 L CB -0.338 41.892 42.059 0.285 0.000 0.917 253 L HN 0.692 nan 8.230 nan 0.000 0.441 254 S N -3.815 111.988 115.700 0.173 0.000 2.843 254 S HA 0.317 4.728 4.470 -0.099 0.000 0.301 254 S C 0.518 175.006 174.600 -0.186 0.000 1.206 254 S CA -0.353 57.867 58.200 0.033 0.000 0.875 254 S CB 0.957 64.201 63.200 0.073 0.000 1.248 254 S HN -0.279 nan 8.310 nan 0.000 0.555 255 V N 1.237 120.883 119.914 -0.447 0.000 2.379 255 V HA 0.117 4.178 4.120 -0.099 0.000 0.245 255 V C 2.637 178.197 176.094 -0.890 0.000 1.044 255 V CA 2.390 64.377 62.300 -0.522 0.000 1.036 255 V CB -1.325 30.262 31.823 -0.394 0.000 0.664 255 V HN 1.014 nan 8.190 nan 0.000 0.453 256 G N -1.280 106.327 108.800 -1.989 0.000 2.421 256 G HA2 -0.155 3.746 3.960 -0.099 0.000 0.217 256 G HA3 -0.155 3.746 3.960 -0.099 0.000 0.217 256 G C 0.722 175.135 174.900 -0.812 0.000 1.143 256 G CA 0.213 44.422 45.100 -1.485 0.000 0.784 256 G HN 0.657 nan 8.290 nan 0.000 0.541 257 H N -0.554 118.287 119.070 -0.382 0.000 2.421 257 H HA 0.268 4.766 4.556 -0.096 0.000 0.241 257 H C 1.176 176.405 175.328 -0.164 0.000 1.428 257 H CA -0.404 55.532 56.048 -0.186 0.000 1.136 257 H CB 0.177 29.956 29.762 0.029 0.000 1.612 257 H HN 0.594 nan 8.280 nan 0.000 0.537 258 H N -0.423 118.624 119.070 -0.039 0.000 2.524 258 H HA 0.023 4.519 4.556 -0.101 0.000 0.282 258 H C 1.057 176.408 175.328 0.039 0.000 1.016 258 H CA 0.347 56.388 56.048 -0.010 0.000 1.270 258 H CB 0.016 29.746 29.762 -0.055 0.000 1.394 258 H HN 0.357 nan 8.280 nan 0.000 0.568 259 L N 0.108 121.223 121.223 -0.180 0.000 3.976 259 L HA -0.302 3.979 4.340 -0.099 0.000 0.418 259 L C 1.569 178.504 176.870 0.108 0.000 1.177 259 L CA 0.659 55.480 54.840 -0.031 0.000 0.968 259 L CB -1.753 40.321 42.059 0.025 0.000 1.933 259 L HN 0.896 nan 8.230 nan 0.000 0.976 260 G N -1.457 107.550 108.800 0.345 0.000 2.245 260 G HA2 -0.318 3.583 3.960 -0.099 0.000 0.264 260 G HA3 -0.318 3.583 3.960 -0.099 0.000 0.264 260 G C 0.550 175.538 174.900 0.146 0.000 0.985 260 G CA 0.999 46.249 45.100 0.250 0.000 0.625 260 G HN 0.487 nan 8.290 nan 0.000 0.536 261 K N 0.272 120.758 120.400 0.143 0.000 2.646 261 K HA 0.650 4.911 4.320 -0.099 0.000 0.270 261 K C 0.669 177.315 176.600 0.078 0.000 1.026 261 K CA -0.333 55.992 56.287 0.063 0.000 1.043 261 K CB 0.418 32.939 32.500 0.035 0.000 1.383 261 K HN 0.086 nan 8.250 nan 0.000 0.513 262 S N 0.398 116.124 115.700 0.043 0.000 2.585 262 S HA 0.217 4.627 4.470 -0.099 0.000 0.273 262 S C 0.150 174.926 174.600 0.294 0.000 1.339 262 S CA -0.498 57.782 58.200 0.133 0.000 1.028 262 S CB 0.162 63.415 63.200 0.089 0.000 0.906 262 S HN 0.244 nan 8.310 nan 0.000 0.528 263 I N 4.803 125.509 120.570 0.228 0.000 2.342 263 I HA 0.251 4.361 4.170 -0.099 0.000 0.291 263 I C -1.885 174.289 176.117 0.094 0.000 1.010 263 I CA -2.284 59.108 61.300 0.152 0.000 1.308 263 I CB 1.044 39.073 38.000 0.049 0.000 1.400 263 I HN 0.372 nan 8.210 nan 0.000 0.488 264 P HA 0.014 nan 4.420 nan 0.000 0.264 264 P C -0.266 176.898 177.300 -0.227 0.000 1.193 264 P CA -0.150 62.725 63.100 -0.374 0.000 0.763 264 P CB 0.077 31.590 31.700 -0.313 0.000 0.810 265 T N 2.527 116.919 114.554 -0.268 0.000 2.897 265 T HA -0.120 4.171 4.350 -0.099 0.000 0.304 265 T C 0.614 175.257 174.700 -0.094 0.000 1.051 265 T CA 0.171 62.189 62.100 -0.137 0.000 1.132 265 T CB -0.506 68.281 68.868 -0.135 0.000 1.066 265 T HN 0.515 nan 8.240 nan 0.000 0.518 266 D N 1.401 121.774 120.400 -0.045 0.000 2.781 266 D HA -0.212 4.369 4.640 -0.099 0.000 0.221 266 D C 1.155 177.437 176.300 -0.029 0.000 1.224 266 D CA 0.621 54.609 54.000 -0.021 0.000 0.625 266 D CB -0.789 40.002 40.800 -0.015 0.000 0.987 266 D HN 0.776 nan 8.370 nan 0.000 0.402 267 N N 0.279 118.961 118.700 -0.030 0.000 2.166 267 N HA -0.196 4.485 4.740 -0.099 0.000 0.186 267 N C 1.323 176.816 175.510 -0.027 0.000 1.019 267 N CA 1.235 54.267 53.050 -0.029 0.000 0.856 267 N CB 0.218 38.697 38.487 -0.013 0.000 0.993 267 N HN 0.114 nan 8.380 nan 0.000 0.426 268 Q N -0.678 119.139 119.800 0.027 0.000 2.319 268 Q HA 0.255 4.536 4.340 -0.099 0.000 0.202 268 Q C 0.978 176.998 176.000 0.034 0.000 0.896 268 Q CA 0.156 55.995 55.803 0.059 0.000 0.942 268 Q CB 0.776 29.615 28.738 0.169 0.000 1.083 268 Q HN 0.586 nan 8.270 nan 0.000 0.510 269 I N -1.051 119.526 120.570 0.013 0.000 4.338 269 I HA 0.094 4.204 4.170 -0.099 0.000 0.315 269 I C 0.138 176.257 176.117 0.002 0.000 1.262 269 I CA 0.221 61.528 61.300 0.011 0.000 1.298 269 I CB 0.665 38.678 38.000 0.022 0.000 1.257 269 I HN -0.215 nan 8.210 nan 0.000 0.444 270 K N 1.768 122.163 120.400 -0.009 0.000 2.371 270 K HA 0.689 4.949 4.320 -0.099 0.000 0.251 270 K C -0.567 176.019 176.600 -0.023 0.000 0.934 270 K CA -0.383 55.896 56.287 -0.012 0.000 0.798 270 K CB 2.643 35.132 32.500 -0.017 0.000 1.204 270 K HN -0.025 nan 8.250 nan 0.000 0.427 271 A N 1.570 124.382 122.820 -0.012 0.000 2.257 271 A HA 0.650 4.911 4.320 -0.099 0.000 0.290 271 A C -0.208 177.366 177.584 -0.017 0.000 1.201 271 A CA -0.134 51.897 52.037 -0.010 0.000 0.863 271 A CB 0.151 19.154 19.000 0.006 0.000 1.256 271 A HN 0.806 nan 8.150 nan 0.000 0.506 272 R N -1.213 119.282 120.500 -0.008 0.000 2.168 272 R HA -0.112 4.169 4.340 -0.099 0.000 0.364 272 R C -0.710 175.547 176.300 -0.072 0.000 1.103 272 R CA 1.247 57.331 56.100 -0.027 0.000 0.832 272 R CB -1.388 28.896 30.300 -0.027 0.000 2.561 272 R HN 1.070 nan 8.270 nan 0.000 0.484 273 K N 0.000 120.333 120.400 -0.111 0.000 2.780 273 K HA 0.000 4.261 4.320 -0.099 0.000 0.191 273 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 273 K CB 0.000 32.363 32.500 -0.229 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543