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 3gmq_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSX XXXXXXXRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYWGS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.366 175.510 -0.239 0.000 1.280 7 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 7 N CB 0.000 38.410 38.487 -0.129 0.000 1.341 8 Y N -0.110 120.163 120.300 -0.045 0.000 2.457 8 Y HA 0.562 5.352 4.550 0.400 0.000 0.343 8 Y C -0.216 175.710 175.900 0.043 0.000 0.994 8 Y CA -0.494 57.622 58.100 0.027 0.000 1.031 8 Y CB 2.410 40.908 38.460 0.063 0.000 1.246 8 Y HN 0.293 nan 8.280 nan 0.000 0.449 9 T N 4.021 118.731 114.554 0.259 0.000 2.779 9 T HA 0.337 4.927 4.350 0.400 0.000 0.280 9 T C -1.338 173.611 174.700 0.416 0.000 0.987 9 T CA -0.479 61.788 62.100 0.279 0.000 0.966 9 T CB 0.447 69.421 68.868 0.176 0.000 0.933 9 T HN 0.359 nan 8.240 nan 0.000 0.442 10 F N 3.776 123.885 119.950 0.265 0.000 2.404 10 F HA 0.563 5.332 4.527 0.404 0.000 0.354 10 F C 0.215 176.196 175.800 0.301 0.000 1.122 10 F CA -1.081 57.080 58.000 0.269 0.000 1.080 10 F CB 0.592 39.712 39.000 0.200 0.000 1.131 10 F HN 0.350 nan 8.300 nan 0.000 0.471 11 R N 5.573 126.007 120.500 -0.110 0.000 2.393 11 R HA 0.490 5.070 4.340 0.400 0.000 0.315 11 R C -1.540 174.624 176.300 -0.227 0.000 0.952 11 R CA -0.656 55.460 56.100 0.027 0.000 0.842 11 R CB 1.279 31.711 30.300 0.220 0.000 1.163 11 R HN 0.650 nan 8.270 nan 0.000 0.450 12 C N 5.502 124.667 119.300 -0.225 0.000 2.264 12 C HA 0.451 5.151 4.460 0.400 0.000 0.324 12 C C 0.023 175.019 174.990 0.009 0.000 1.267 12 C CA -0.771 58.139 59.018 -0.180 0.000 1.618 12 C CB -0.255 27.355 27.740 -0.217 0.000 2.278 12 C HN 0.614 nan 8.230 nan 0.000 0.499 13 L N 4.139 125.408 121.223 0.076 0.000 2.287 13 L HA 0.550 5.130 4.340 0.400 0.000 0.287 13 L C -0.036 176.890 176.870 0.094 0.000 1.022 13 L CA -0.054 54.864 54.840 0.129 0.000 0.814 13 L CB 0.975 43.158 42.059 0.206 0.000 1.217 13 L HN 0.678 nan 8.230 nan 0.000 0.420 14 Q N 5.623 125.476 119.800 0.087 0.000 2.337 14 Q HA 0.657 5.237 4.340 0.400 0.000 0.266 14 Q C -1.197 174.840 176.000 0.061 0.000 1.023 14 Q CA -0.827 55.003 55.803 0.045 0.000 0.829 14 Q CB 2.229 30.974 28.738 0.011 0.000 1.306 14 Q HN 0.694 nan 8.270 nan 0.000 0.449 15 M N 1.220 120.843 119.600 0.037 0.000 2.204 15 M HA 0.566 5.286 4.480 0.400 0.000 0.293 15 M C -1.620 174.703 176.300 0.039 0.000 0.994 15 M CA -0.660 54.683 55.300 0.072 0.000 0.925 15 M CB 1.983 34.633 32.600 0.084 0.000 1.577 15 M HN 0.321 nan 8.290 nan 0.000 0.439 16 S N 1.944 117.712 115.700 0.113 0.000 2.519 16 S HA 0.659 5.369 4.470 0.400 0.000 0.309 16 S C -0.593 174.068 174.600 0.102 0.000 1.100 16 S CA -0.587 57.652 58.200 0.066 0.000 1.059 16 S CB 2.052 65.443 63.200 0.319 0.000 1.008 16 S HN 0.730 nan 8.310 nan 0.000 0.478 17 S N 2.422 118.074 115.700 -0.081 0.000 2.478 17 S HA 0.657 5.368 4.470 0.400 0.000 0.312 17 S C -1.225 173.337 174.600 -0.062 0.000 1.094 17 S CA -0.541 57.722 58.200 0.106 0.000 1.081 17 S CB 0.332 63.675 63.200 0.237 0.000 1.007 17 S HN 0.534 nan 8.310 nan 0.000 0.475 18 F N 1.496 121.640 119.950 0.324 0.000 2.427 18 F HA 0.554 5.362 4.527 0.468 0.000 0.348 18 F C 0.844 176.843 175.800 0.331 0.000 1.125 18 F CA -0.842 57.365 58.000 0.344 0.000 0.989 18 F CB 1.432 40.677 39.000 0.409 0.000 1.165 18 F HN 0.714 nan 8.300 nan 0.000 0.442 19 A N 3.047 126.088 122.820 0.368 0.000 2.014 19 A HA 0.267 4.827 4.320 0.400 0.000 0.210 19 A C 0.296 177.700 177.584 -0.300 0.000 1.188 19 A CA 0.939 53.018 52.037 0.069 0.000 0.731 19 A CB -0.248 18.662 19.000 -0.151 0.000 0.858 19 A HN 0.826 nan 8.150 nan 0.000 0.464 20 N N -3.677 114.632 118.700 -0.652 0.000 3.261 20 N HA 0.220 5.200 4.740 0.400 0.000 0.248 20 N C -0.047 174.908 175.510 -0.925 0.000 1.498 20 N CA -0.793 51.568 53.050 -1.148 0.000 0.884 20 N CB 0.262 38.518 38.487 -0.385 0.000 1.428 20 N HN -0.172 nan 8.380 nan 0.000 0.517 21 R N -0.258 119.947 120.500 -0.491 0.000 2.211 21 R HA -0.011 4.569 4.340 0.400 0.000 0.240 21 R C 0.385 176.678 176.300 -0.012 0.000 1.144 21 R CA 1.403 57.475 56.100 -0.046 0.000 0.992 21 R CB -0.849 29.493 30.300 0.070 0.000 0.869 21 R HN 0.671 nan 8.270 nan 0.000 0.462 22 S N -1.581 114.101 115.700 -0.030 0.000 2.524 22 S HA 0.057 4.767 4.470 0.400 0.000 0.215 22 S C -0.178 174.485 174.600 0.106 0.000 0.986 22 S CA -0.362 57.860 58.200 0.037 0.000 0.911 22 S CB 0.323 63.548 63.200 0.042 0.000 0.805 22 S HN 0.405 nan 8.310 nan 0.000 0.501 23 W N 1.870 123.101 121.300 -0.115 0.000 3.097 23 W HA 0.603 5.244 4.660 -0.031 0.000 0.335 23 W C -0.958 175.492 176.519 -0.117 0.000 1.114 23 W CA -0.386 56.896 57.345 -0.105 0.000 1.231 23 W CB 1.422 30.817 29.460 -0.109 0.000 1.388 23 W HN 0.013 nan 8.180 nan 0.000 0.485 24 S N 4.606 119.894 115.700 -0.686 0.000 2.595 24 S HA 0.814 5.524 4.470 0.400 0.000 0.270 24 S C -1.406 172.542 174.600 -1.086 0.000 1.145 24 S CA -1.309 56.424 58.200 -0.779 0.000 0.825 24 S CB 2.078 64.883 63.200 -0.659 0.000 1.107 24 S HN 0.876 nan 8.310 nan 0.000 0.461 25 R N -0.039 119.928 120.500 -0.889 0.000 2.707 25 R HA 0.803 5.383 4.340 0.400 0.000 0.272 25 R C -1.709 174.327 176.300 -0.439 0.000 1.011 25 R CA -0.787 54.926 56.100 -0.645 0.000 0.893 25 R CB 1.601 31.532 30.300 -0.614 0.000 1.233 25 R HN 0.575 nan 8.270 nan 0.000 0.464 26 T N 1.307 115.642 114.554 -0.365 0.000 2.848 26 T HA 0.427 5.017 4.350 0.400 0.000 0.285 26 T C -1.419 173.103 174.700 -0.298 0.000 0.995 26 T CA -0.689 61.240 62.100 -0.285 0.000 0.970 26 T CB 1.347 70.037 68.868 -0.297 0.000 0.976 26 T HN 0.510 nan 8.240 nan 0.000 0.441 27 D N 1.454 121.740 120.400 -0.190 0.000 2.671 27 D HA 0.600 5.480 4.640 0.400 0.000 0.232 27 D C -0.825 175.434 176.300 -0.069 0.000 1.114 27 D CA -0.511 53.400 54.000 -0.149 0.000 0.858 27 D CB 2.509 43.262 40.800 -0.078 0.000 1.544 27 D HN 0.355 nan 8.370 nan 0.000 0.471 28 S N 0.164 115.855 115.700 -0.014 0.000 2.570 28 S HA 0.718 5.428 4.470 0.400 0.000 0.286 28 S C -0.568 174.069 174.600 0.060 0.000 1.099 28 S CA -0.743 57.486 58.200 0.049 0.000 0.913 28 S CB 2.259 65.517 63.200 0.097 0.000 1.085 28 S HN 0.390 nan 8.310 nan 0.000 0.480 29 V N -0.614 119.321 119.914 0.035 0.000 2.925 29 V HA 0.945 5.305 4.120 0.400 0.000 0.311 29 V C -1.223 174.809 176.094 -0.103 0.000 1.104 29 V CA -0.738 61.525 62.300 -0.063 0.000 0.954 29 V CB 1.579 33.358 31.823 -0.074 0.000 1.022 29 V HN 0.579 nan 8.190 nan 0.000 0.427 30 V N 2.496 122.271 119.914 -0.232 0.000 2.709 30 V HA 0.622 4.982 4.120 0.400 0.000 0.308 30 V C -1.206 174.728 176.094 -0.268 0.000 1.062 30 V CA -0.330 61.870 62.300 -0.166 0.000 0.901 30 V CB 1.928 33.736 31.823 -0.024 0.000 1.003 30 V HN 1.010 nan 8.190 nan 0.000 0.425 31 W N 4.077 125.369 121.300 -0.013 0.000 2.761 31 W HA 0.767 5.665 4.660 0.396 0.000 0.340 31 W C -0.773 175.867 176.519 0.201 0.000 1.072 31 W CA -0.711 56.696 57.345 0.103 0.000 1.215 31 W CB 1.882 31.400 29.460 0.097 0.000 1.420 31 W HN 0.387 nan 8.180 nan 0.000 0.519 32 L N 3.661 125.234 121.223 0.583 0.000 2.316 32 L HA 0.767 5.348 4.340 0.400 0.000 0.280 32 L C 0.600 177.809 176.870 0.564 0.000 1.006 32 L CA 0.624 55.821 54.840 0.594 0.000 0.836 32 L CB 0.423 42.812 42.059 0.550 0.000 1.221 32 L HN 0.788 nan 8.230 nan 0.000 0.418 33 G N 4.563 113.673 108.800 0.518 0.000 2.622 33 G HA2 -0.391 3.810 3.960 0.400 0.000 0.307 33 G HA3 -0.391 3.810 3.960 0.400 0.000 0.307 33 G C 0.263 175.396 174.900 0.389 0.000 1.226 33 G CA 0.604 45.959 45.100 0.424 0.000 0.997 33 G HN 0.987 nan 8.290 nan 0.000 0.551 34 D N 0.722 121.378 120.400 0.427 0.000 2.388 34 D HA 0.335 5.215 4.640 0.400 0.000 0.221 34 D C 0.772 177.430 176.300 0.597 0.000 1.133 34 D CA 0.024 54.278 54.000 0.423 0.000 0.831 34 D CB -0.187 40.930 40.800 0.528 0.000 0.962 34 D HN 0.546 nan 8.370 nan 0.000 0.502 35 L N 0.666 122.282 121.223 0.655 0.000 2.333 35 L HA 0.352 4.932 4.340 0.400 0.000 0.280 35 L C 0.169 177.276 176.870 0.396 0.000 1.004 35 L CA -0.979 54.167 54.840 0.510 0.000 0.820 35 L CB 2.213 44.509 42.059 0.395 0.000 1.247 35 L HN -0.052 nan 8.230 nan 0.000 0.416 36 Q N 1.140 120.921 119.800 -0.032 0.000 2.313 36 Q HA 0.084 4.664 4.340 0.400 0.000 0.266 36 Q C 0.666 176.453 176.000 -0.355 0.000 0.989 36 Q CA 0.266 55.719 55.803 -0.583 0.000 0.890 36 Q CB 1.159 29.333 28.738 -0.941 0.000 1.200 36 Q HN 0.817 nan 8.270 nan 0.000 0.396 37 T N -0.127 114.250 114.554 -0.295 0.000 2.978 37 T HA 0.184 4.774 4.350 0.400 0.000 0.248 37 T C -0.179 174.140 174.700 -0.634 0.000 1.018 37 T CA 0.133 61.976 62.100 -0.428 0.000 1.026 37 T CB 0.166 68.946 68.868 -0.146 0.000 1.032 37 T HN 0.690 nan 8.240 nan 0.000 0.485 38 H N 0.753 119.731 119.070 -0.154 0.000 3.008 38 H HA 0.770 5.566 4.556 0.400 0.000 0.354 38 H C -0.677 174.589 175.328 -0.102 0.000 1.252 38 H CA -1.225 54.796 56.048 -0.045 0.000 1.117 38 H CB 1.402 31.214 29.762 0.084 0.000 1.857 38 H HN 0.401 nan 8.280 nan 0.000 0.547 39 R N 0.401 120.965 120.500 0.107 0.000 2.771 39 R HA 0.577 5.157 4.340 0.400 0.000 0.274 39 R C -1.862 174.574 176.300 0.226 0.000 0.987 39 R CA -1.039 55.114 56.100 0.089 0.000 0.908 39 R CB 2.074 32.387 30.300 0.022 0.000 1.213 39 R HN 0.567 nan 8.270 nan 0.000 0.468 40 W N 3.085 124.369 121.300 -0.026 0.000 2.591 40 W HA 0.357 5.273 4.660 0.426 0.000 0.311 40 W C -0.927 175.569 176.519 -0.039 0.000 1.003 40 W CA -0.985 56.342 57.345 -0.029 0.000 1.332 40 W CB 1.710 31.142 29.460 -0.046 0.000 1.272 40 W HN 0.755 nan 8.180 nan 0.000 0.412 41 S N 3.363 119.129 115.700 0.110 0.000 2.601 41 S HA 0.083 4.794 4.470 0.400 0.000 0.271 41 S C 1.108 175.551 174.600 -0.261 0.000 1.305 41 S CA 0.221 58.380 58.200 -0.069 0.000 1.022 41 S CB 1.129 64.329 63.200 -0.000 0.000 0.940 41 S HN 0.576 nan 8.310 nan 0.000 0.525 42 N N 1.976 120.507 118.700 -0.282 0.000 2.223 42 N HA -0.103 4.878 4.740 0.400 0.000 0.185 42 N C 0.679 176.050 175.510 -0.230 0.000 1.016 42 N CA 1.743 54.586 53.050 -0.344 0.000 0.863 42 N CB -0.092 38.211 38.487 -0.306 0.000 0.983 42 N HN 0.652 nan 8.380 nan 0.000 0.429 43 D N -0.976 119.342 120.400 -0.137 0.000 2.349 43 D HA 0.007 4.887 4.640 0.400 0.000 0.224 43 D C -0.113 176.171 176.300 -0.026 0.000 1.029 43 D CA 0.361 54.313 54.000 -0.080 0.000 0.879 43 D CB 0.010 40.777 40.800 -0.056 0.000 0.906 43 D HN 0.092 nan 8.370 nan 0.000 0.528 44 S N -0.314 115.391 115.700 0.008 0.000 2.462 44 S HA 0.496 5.206 4.470 0.400 0.000 0.294 44 S C 1.110 175.860 174.600 0.251 0.000 1.144 44 S CA -0.504 57.771 58.200 0.124 0.000 1.088 44 S CB 1.626 64.945 63.200 0.198 0.000 1.009 44 S HN 0.089 nan 8.310 nan 0.000 0.484 45 A N 3.939 126.876 122.820 0.195 0.000 1.930 45 A HA 0.138 4.699 4.320 0.400 0.000 0.217 45 A C 1.305 179.082 177.584 0.322 0.000 1.175 45 A CA 1.647 53.818 52.037 0.222 0.000 0.627 45 A CB -0.880 18.186 19.000 0.110 0.000 0.815 45 A HN 0.945 nan 8.150 nan 0.000 0.443 46 T N -3.373 111.301 114.554 0.199 0.000 2.930 46 T HA 0.669 5.259 4.350 0.400 0.000 0.290 46 T C -0.315 174.238 174.700 -0.245 0.000 1.052 46 T CA -0.784 61.277 62.100 -0.065 0.000 1.017 46 T CB 1.157 69.981 68.868 -0.073 0.000 1.137 46 T HN 0.115 nan 8.240 nan 0.000 0.511 47 I N 2.481 122.724 120.570 -0.544 0.000 2.471 47 I HA 0.237 4.647 4.170 0.400 0.000 0.286 47 I C 0.544 176.593 176.117 -0.113 0.000 1.079 47 I CA -0.193 60.852 61.300 -0.425 0.000 1.398 47 I CB 1.018 38.791 38.000 -0.378 0.000 1.403 47 I HN 0.654 nan 8.210 nan 0.000 0.530 48 S N 6.142 121.840 115.700 -0.003 0.000 2.554 48 S HA 0.502 5.212 4.470 0.400 0.000 0.278 48 S C -0.419 174.228 174.600 0.078 0.000 1.242 48 S CA -0.598 57.565 58.200 -0.062 0.000 1.051 48 S CB 0.705 63.897 63.200 -0.013 0.000 0.986 48 S HN 0.185 nan 8.310 nan 0.000 0.502 49 F N 2.168 122.042 119.950 -0.127 0.000 2.410 49 F HA 0.313 5.080 4.527 0.400 0.000 0.348 49 F C 1.806 177.415 175.800 -0.318 0.000 1.106 49 F CA -1.517 56.296 58.000 -0.312 0.000 1.163 49 F CB 0.622 39.423 39.000 -0.333 0.000 1.129 49 F HN 0.677 nan 8.300 nan 0.000 0.516 50 T N -1.023 113.387 114.554 -0.240 0.000 3.092 50 T HA 0.296 4.886 4.350 0.400 0.000 0.258 50 T C 0.296 174.756 174.700 -0.400 0.000 1.031 50 T CA -0.204 61.732 62.100 -0.272 0.000 0.925 50 T CB -0.018 68.686 68.868 -0.274 0.000 1.036 50 T HN 0.226 nan 8.240 nan 0.000 0.544 51 K N 1.292 121.346 120.400 -0.577 0.000 2.512 51 K HA 0.415 4.975 4.320 0.400 0.000 0.263 51 K C -2.529 173.698 176.600 -0.622 0.000 0.966 51 K CA -2.244 53.573 56.287 -0.783 0.000 0.851 51 K CB 2.001 33.473 32.500 -1.713 0.000 1.395 51 K HN -0.298 nan 8.250 nan 0.000 0.440 52 P HA -0.079 nan 4.420 nan 0.000 0.222 52 P C 0.553 177.722 177.300 -0.218 0.000 1.147 52 P CA 1.149 64.123 63.100 -0.210 0.000 0.790 52 P CB 0.041 31.718 31.700 -0.039 0.000 0.780 53 W N -1.429 119.711 121.300 -0.267 0.000 3.194 53 W HA 0.433 5.335 4.660 0.402 0.000 0.408 53 W C 0.310 176.549 176.519 -0.468 0.000 1.072 53 W CA -0.398 56.755 57.345 -0.321 0.000 1.953 53 W CB -1.367 27.946 29.460 -0.245 0.000 1.091 53 W HN -0.163 nan 8.180 nan 0.000 0.699 54 S N 1.011 116.207 115.700 -0.839 0.000 2.447 54 S HA -0.219 4.491 4.470 0.400 0.000 0.233 54 S C 1.727 175.783 174.600 -0.907 0.000 1.006 54 S CA 1.176 58.758 58.200 -1.029 0.000 0.957 54 S CB -0.146 62.199 63.200 -1.424 0.000 0.773 54 S HN 0.390 nan 8.310 nan 0.000 0.507 55 Q N 0.584 119.708 119.800 -1.127 0.000 2.472 55 Q HA 0.161 4.741 4.340 0.400 0.000 0.208 55 Q C 1.318 177.213 176.000 -0.174 0.000 0.958 55 Q CA 0.432 55.749 55.803 -0.809 0.000 0.932 55 Q CB -0.220 28.075 28.738 -0.737 0.000 1.007 55 Q HN 0.524 nan 8.270 nan 0.000 0.508 56 G N 1.458 110.136 108.800 -0.203 0.000 2.574 56 G HA2 -0.386 3.815 3.960 0.400 0.000 0.286 56 G HA3 -0.386 3.815 3.960 0.400 0.000 0.286 56 G C 0.084 174.923 174.900 -0.102 0.000 1.212 56 G CA 0.411 45.378 45.100 -0.222 0.000 0.979 56 G HN 0.406 nan 8.290 nan 0.000 0.557 57 K N 0.151 120.519 120.400 -0.053 0.000 2.440 57 K HA 0.406 4.966 4.320 0.400 0.000 0.206 57 K C 0.719 177.363 176.600 0.074 0.000 1.025 57 K CA -0.303 55.981 56.287 -0.006 0.000 1.135 57 K CB 0.189 32.670 32.500 -0.032 0.000 0.856 57 K HN 0.332 nan 8.250 nan 0.000 0.502 58 L N 1.871 123.190 121.223 0.161 0.000 2.417 58 L HA 0.098 4.678 4.340 0.400 0.000 0.268 58 L C 0.964 177.931 176.870 0.161 0.000 1.158 58 L CA -0.346 54.619 54.840 0.208 0.000 0.819 58 L CB 0.899 43.177 42.059 0.365 0.000 1.112 58 L HN 0.153 nan 8.230 nan 0.000 0.458 59 S N 1.008 116.795 115.700 0.145 0.000 2.624 59 S HA 0.126 4.836 4.470 0.400 0.000 0.263 59 S C 0.851 175.561 174.600 0.184 0.000 1.287 59 S CA -0.713 57.562 58.200 0.124 0.000 0.990 59 S CB 0.840 64.093 63.200 0.089 0.000 0.950 59 S HN 0.590 nan 8.310 nan 0.000 0.561 60 N N 0.774 119.566 118.700 0.154 0.000 2.149 60 N HA -0.131 4.849 4.740 0.400 0.000 0.188 60 N C 1.688 177.312 175.510 0.189 0.000 1.019 60 N CA 1.300 54.467 53.050 0.195 0.000 0.857 60 N CB -0.523 38.043 38.487 0.132 0.000 0.997 60 N HN 0.779 nan 8.380 nan 0.000 0.426 61 Q N 0.684 120.557 119.800 0.122 0.000 2.096 61 Q HA -0.079 4.501 4.340 0.400 0.000 0.197 61 Q C 1.562 177.608 176.000 0.077 0.000 0.964 61 Q CA 1.008 56.860 55.803 0.080 0.000 0.838 61 Q CB 0.107 28.872 28.738 0.046 0.000 0.906 61 Q HN 0.408 nan 8.270 nan 0.000 0.444 62 Q N -0.201 119.661 119.800 0.104 0.000 2.061 62 Q HA -0.195 4.385 4.340 0.400 0.000 0.204 62 Q C 1.723 177.792 176.000 0.114 0.000 0.984 62 Q CA 1.983 57.844 55.803 0.097 0.000 0.846 62 Q CB -0.467 28.349 28.738 0.130 0.000 0.902 62 Q HN 0.530 nan 8.270 nan 0.000 0.421 63 W N 1.437 122.763 121.300 0.043 0.000 2.355 63 W HA -0.210 4.690 4.660 0.400 0.000 0.309 63 W C 1.342 177.883 176.519 0.037 0.000 1.206 63 W CA 1.279 58.659 57.345 0.058 0.000 1.284 63 W CB 0.121 29.661 29.460 0.133 0.000 1.145 63 W HN 0.160 nan 8.180 nan 0.000 0.502 64 E N 0.765 120.950 120.200 -0.025 0.000 2.085 64 E HA -0.214 4.376 4.350 0.400 0.000 0.194 64 E C 1.934 178.452 176.600 -0.137 0.000 0.994 64 E CA 1.628 57.967 56.400 -0.102 0.000 0.801 64 E CB -0.504 29.197 29.700 0.001 0.000 0.743 64 E HN 0.440 nan 8.360 nan 0.000 0.453 65 K N 0.240 120.577 120.400 -0.104 0.000 2.057 65 K HA -0.114 4.446 4.320 0.400 0.000 0.206 65 K C 2.243 178.756 176.600 -0.145 0.000 1.050 65 K CA 0.726 56.958 56.287 -0.092 0.000 0.935 65 K CB -0.235 32.222 32.500 -0.071 0.000 0.715 65 K HN 0.004 nan 8.250 nan 0.000 0.439 66 L N 1.886 122.966 121.223 -0.238 0.000 2.027 66 L HA -0.198 4.382 4.340 0.400 0.000 0.206 66 L C 2.571 179.228 176.870 -0.355 0.000 1.074 66 L CA 1.703 56.350 54.840 -0.322 0.000 0.745 66 L CB -0.529 41.316 42.059 -0.357 0.000 0.898 66 L HN 0.194 nan 8.230 nan 0.000 0.433 67 Q N -1.557 117.909 119.800 -0.556 0.000 2.135 67 Q HA -0.325 4.255 4.340 0.400 0.000 0.204 67 Q C 2.257 178.132 176.000 -0.208 0.000 0.981 67 Q CA 2.043 57.550 55.803 -0.494 0.000 0.856 67 Q CB -0.299 28.049 28.738 -0.649 0.000 0.902 67 Q HN 0.755 nan 8.270 nan 0.000 0.425 68 H N -0.102 118.839 119.070 -0.215 0.000 2.387 68 H HA -0.118 4.680 4.556 0.404 0.000 0.299 68 H C 2.086 177.369 175.328 -0.074 0.000 1.090 68 H CA 2.009 57.992 56.048 -0.108 0.000 1.332 68 H CB -0.126 29.582 29.762 -0.090 0.000 1.386 68 H HN 0.324 nan 8.280 nan 0.000 0.516 69 M N -0.674 118.860 119.600 -0.110 0.000 2.080 69 M HA -0.208 4.512 4.480 0.400 0.000 0.260 69 M C 1.356 177.555 176.300 -0.168 0.000 1.068 69 M CA 1.908 57.086 55.300 -0.202 0.000 1.109 69 M CB -0.213 32.171 32.600 -0.361 0.000 1.342 69 M HN 0.295 nan 8.290 nan 0.000 0.405 70 F N 0.847 120.763 119.950 -0.056 0.000 2.171 70 F HA -0.221 4.544 4.527 0.398 0.000 0.300 70 F C 2.540 178.540 175.800 0.334 0.000 1.090 70 F CA 1.642 59.716 58.000 0.122 0.000 1.293 70 F CB -0.875 38.066 39.000 -0.098 0.000 1.013 70 F HN 0.298 nan 8.300 nan 0.000 0.486 71 Q N -0.336 119.636 119.800 0.287 0.000 2.050 71 Q HA -0.162 4.419 4.340 0.400 0.000 0.202 71 Q C 2.396 178.483 176.000 0.145 0.000 0.980 71 Q CA 1.811 57.805 55.803 0.318 0.000 0.840 71 Q CB -0.492 28.287 28.738 0.068 0.000 0.898 71 Q HN 0.250 nan 8.270 nan 0.000 0.424 72 V N 0.252 120.149 119.914 -0.029 0.000 2.407 72 V HA -0.275 4.086 4.120 0.400 0.000 0.248 72 V C 1.952 178.101 176.094 0.092 0.000 1.055 72 V CA 1.917 64.199 62.300 -0.029 0.000 1.049 72 V CB -0.707 31.055 31.823 -0.102 0.000 0.662 72 V HN 0.428 nan 8.190 nan 0.000 0.455 73 Y N 1.646 121.980 120.300 0.056 0.000 2.181 73 Y HA -0.259 4.537 4.550 0.409 0.000 0.288 73 Y C 2.721 178.729 175.900 0.180 0.000 1.146 73 Y CA 2.244 60.416 58.100 0.119 0.000 1.164 73 Y CB -0.354 38.185 38.460 0.133 0.000 0.982 73 Y HN 0.121 nan 8.280 nan 0.000 0.515 74 R N -0.138 120.341 120.500 -0.036 0.000 2.081 74 R HA -0.114 4.466 4.340 0.400 0.000 0.235 74 R C 2.001 178.209 176.300 -0.153 0.000 1.131 74 R CA 1.749 57.703 56.100 -0.244 0.000 0.960 74 R CB -0.532 29.657 30.300 -0.184 0.000 0.856 74 R HN 0.359 nan 8.270 nan 0.000 0.436 75 V N 0.417 120.291 119.914 -0.066 0.000 2.295 75 V HA -0.227 4.133 4.120 0.400 0.000 0.246 75 V C 2.258 178.331 176.094 -0.035 0.000 1.049 75 V CA 2.144 64.417 62.300 -0.045 0.000 1.024 75 V CB -0.334 31.474 31.823 -0.024 0.000 0.648 75 V HN 0.394 nan 8.190 nan 0.000 0.447 76 S N -0.288 115.391 115.700 -0.034 0.000 2.370 76 S HA -0.222 4.488 4.470 0.400 0.000 0.226 76 S C 1.778 176.356 174.600 -0.036 0.000 1.033 76 S CA 2.016 60.205 58.200 -0.019 0.000 1.011 76 S CB -0.528 62.688 63.200 0.026 0.000 0.852 76 S HN 0.607 nan 8.310 nan 0.000 0.457 77 F N 2.569 122.359 119.950 -0.266 0.000 2.069 77 F HA -0.221 4.531 4.527 0.374 0.000 0.298 77 F C 2.438 178.203 175.800 -0.058 0.000 1.113 77 F CA 1.892 59.751 58.000 -0.236 0.000 1.214 77 F CB -0.957 37.724 39.000 -0.531 0.000 0.978 77 F HN 0.114 nan 8.300 nan 0.000 0.474 78 T N 0.866 115.454 114.554 0.058 0.000 2.708 78 T HA -0.244 4.346 4.350 0.400 0.000 0.266 78 T C 2.032 176.743 174.700 0.018 0.000 1.037 78 T CA 1.708 63.879 62.100 0.117 0.000 1.146 78 T CB -0.447 68.477 68.868 0.094 0.000 0.865 78 T HN 0.322 nan 8.240 nan 0.000 0.435 79 R N 1.087 121.571 120.500 -0.027 0.000 2.083 79 R HA -0.154 4.426 4.340 0.400 0.000 0.237 79 R C 1.793 178.034 176.300 -0.098 0.000 1.137 79 R CA 2.013 58.089 56.100 -0.040 0.000 0.951 79 R CB -0.335 29.946 30.300 -0.031 0.000 0.851 79 R HN 0.237 nan 8.270 nan 0.000 0.434 80 D N 0.469 120.778 120.400 -0.151 0.000 2.144 80 D HA -0.124 4.757 4.640 0.400 0.000 0.199 80 D C 1.892 178.026 176.300 -0.277 0.000 0.984 80 D CA 0.956 54.843 54.000 -0.189 0.000 0.834 80 D CB -0.027 40.660 40.800 -0.188 0.000 0.955 80 D HN 0.247 nan 8.370 nan 0.000 0.465 81 I N 0.771 121.086 120.570 -0.425 0.000 2.286 81 I HA -0.167 4.243 4.170 0.400 0.000 0.245 81 I C 2.236 178.100 176.117 -0.423 0.000 1.104 81 I CA 1.014 61.983 61.300 -0.551 0.000 1.397 81 I CB -0.996 36.417 38.000 -0.978 0.000 1.072 81 I HN 0.077 nan 8.210 nan 0.000 0.417 82 Q N 0.532 120.177 119.800 -0.258 0.000 2.124 82 Q HA -0.215 4.365 4.340 0.400 0.000 0.202 82 Q C 2.100 178.044 176.000 -0.094 0.000 0.977 82 Q CA 1.518 57.269 55.803 -0.087 0.000 0.850 82 Q CB -0.068 28.706 28.738 0.058 0.000 0.901 82 Q HN 0.547 nan 8.270 nan 0.000 0.429 83 E N 0.324 120.459 120.200 -0.108 0.000 2.072 83 E HA -0.194 4.396 4.350 0.400 0.000 0.191 83 E C 1.946 178.473 176.600 -0.122 0.000 0.985 83 E CA 0.765 57.110 56.400 -0.092 0.000 0.801 83 E CB -0.086 29.565 29.700 -0.081 0.000 0.750 83 E HN 0.170 nan 8.360 nan 0.000 0.452 84 L N 0.846 121.969 121.223 -0.166 0.000 2.012 84 L HA -0.177 4.403 4.340 0.400 0.000 0.210 84 L C 2.224 178.963 176.870 -0.220 0.000 1.073 84 L CA 1.450 56.182 54.840 -0.180 0.000 0.748 84 L CB -0.380 41.561 42.059 -0.198 0.000 0.891 84 L HN -0.050 nan 8.230 nan 0.000 0.431 85 V N 0.012 119.764 119.914 -0.270 0.000 2.332 85 V HA -0.319 4.041 4.120 0.400 0.000 0.248 85 V C 2.579 178.538 176.094 -0.226 0.000 1.055 85 V CA 2.119 64.224 62.300 -0.324 0.000 1.038 85 V CB -0.866 30.698 31.823 -0.433 0.000 0.651 85 V HN 0.489 nan 8.190 nan 0.000 0.450 86 K N -0.094 120.224 120.400 -0.136 0.000 2.103 86 K HA -0.219 4.341 4.320 0.400 0.000 0.207 86 K C 2.171 178.713 176.600 -0.097 0.000 1.048 86 K CA 2.078 58.314 56.287 -0.085 0.000 0.930 86 K CB -0.323 32.150 32.500 -0.045 0.000 0.716 86 K HN 0.514 nan 8.250 nan 0.000 0.444 87 M N 0.266 119.801 119.600 -0.109 0.000 2.349 87 M HA -0.019 4.701 4.480 0.400 0.000 0.266 87 M C 1.757 177.990 176.300 -0.111 0.000 1.076 87 M CA 1.233 56.477 55.300 -0.092 0.000 1.126 87 M CB 0.199 32.751 32.600 -0.080 0.000 1.392 87 M HN 0.015 nan 8.290 nan 0.000 0.440 88 M N -0.313 119.190 119.600 -0.162 0.000 2.506 88 M HA 0.094 4.814 4.480 0.400 0.000 0.260 88 M C 1.130 177.315 176.300 -0.193 0.000 1.104 88 M CA 0.132 55.310 55.300 -0.203 0.000 1.112 88 M CB -0.653 31.749 32.600 -0.331 0.000 1.401 88 M HN 0.267 nan 8.290 nan 0.000 0.473 89 S N 2.831 118.430 115.700 -0.169 0.000 2.561 89 S HA 0.020 4.731 4.470 0.400 0.000 0.294 89 S C -1.591 172.943 174.600 -0.109 0.000 1.294 89 S CA -0.674 57.441 58.200 -0.142 0.000 1.055 89 S CB 0.398 63.539 63.200 -0.098 0.000 0.819 89 S HN 0.206 nan 8.310 nan 0.000 0.503 90 P HA 0.380 nan 4.420 nan 0.000 0.262 90 P C 0.057 177.277 177.300 -0.134 0.000 1.651 90 P CA -0.355 62.684 63.100 -0.102 0.000 1.119 90 P CB 0.493 32.155 31.700 -0.063 0.000 1.552 91 K N 0.287 120.578 120.400 -0.182 0.000 2.186 91 K HA 0.100 4.660 4.320 0.400 0.000 0.202 91 K C 0.770 177.189 176.600 -0.302 0.000 1.052 91 K CA 0.878 57.037 56.287 -0.214 0.000 0.965 91 K CB 0.081 32.451 32.500 -0.217 0.000 0.746 91 K HN 0.107 nan 8.250 nan 0.000 0.457 92 E N 1.675 121.640 120.200 -0.392 0.000 2.073 92 E HA 0.140 4.730 4.350 0.400 0.000 0.269 92 E C -1.120 175.283 176.600 -0.328 0.000 0.917 92 E CA -0.323 55.823 56.400 -0.424 0.000 0.757 92 E CB 1.017 30.302 29.700 -0.691 0.000 1.111 92 E HN 0.030 nan 8.360 nan 0.000 0.410 93 D N 1.081 121.362 120.400 -0.198 0.000 2.264 93 D HA 0.166 5.046 4.640 0.400 0.000 0.249 93 D C -0.296 175.935 176.300 -0.116 0.000 1.070 93 D CA -0.236 53.677 54.000 -0.145 0.000 0.912 93 D CB 0.655 41.428 40.800 -0.045 0.000 1.193 93 D HN 0.243 nan 8.370 nan 0.000 0.427 94 Y N 1.789 122.100 120.300 0.018 0.000 2.457 94 Y HA 0.194 4.976 4.550 0.386 0.000 0.341 94 Y C -1.204 174.718 175.900 0.036 0.000 1.240 94 Y CA -1.350 56.781 58.100 0.053 0.000 1.437 94 Y CB 0.195 38.691 38.460 0.061 0.000 1.328 94 Y HN 0.302 nan 8.280 nan 0.000 0.588 95 P HA 0.348 nan 4.420 nan 0.000 0.276 95 P C -0.982 176.478 177.300 0.266 0.000 1.244 95 P CA -0.119 63.161 63.100 0.301 0.000 0.801 95 P CB 1.417 33.214 31.700 0.163 0.000 1.006 96 I N 0.699 121.499 120.570 0.383 0.000 2.582 96 I HA 0.311 4.721 4.170 0.400 0.000 0.292 96 I C -0.122 176.228 176.117 0.388 0.000 1.066 96 I CA -0.772 60.722 61.300 0.323 0.000 1.053 96 I CB 2.399 40.618 38.000 0.365 0.000 1.241 96 I HN 0.325 nan 8.210 nan 0.000 0.421 97 E N 6.862 127.205 120.200 0.239 0.000 2.210 97 E HA 0.661 5.251 4.350 0.400 0.000 0.266 97 E C -1.631 175.169 176.600 0.333 0.000 0.883 97 E CA -0.353 56.214 56.400 0.278 0.000 0.761 97 E CB 1.613 31.408 29.700 0.158 0.000 1.156 97 E HN 0.435 nan 8.360 nan 0.000 0.412 98 I N 3.722 124.552 120.570 0.432 0.000 2.498 98 I HA 0.331 4.741 4.170 0.400 0.000 0.290 98 I C -0.525 175.805 176.117 0.355 0.000 1.032 98 I CA -0.739 60.842 61.300 0.469 0.000 1.073 98 I CB 1.998 40.384 38.000 0.644 0.000 1.251 98 I HN 0.466 nan 8.210 nan 0.000 0.426 99 Q N 5.757 125.740 119.800 0.306 0.000 2.365 99 Q HA 0.740 5.320 4.340 0.400 0.000 0.269 99 Q C -1.555 174.600 176.000 0.257 0.000 1.061 99 Q CA -0.844 55.102 55.803 0.238 0.000 0.816 99 Q CB 3.281 32.141 28.738 0.202 0.000 1.325 99 Q HN 0.418 nan 8.270 nan 0.000 0.446 100 L N 0.794 122.145 121.223 0.213 0.000 2.381 100 L HA 0.577 5.157 4.340 0.400 0.000 0.268 100 L C -0.682 176.315 176.870 0.212 0.000 0.997 100 L CA -0.315 54.672 54.840 0.245 0.000 0.818 100 L CB 2.378 44.569 42.059 0.220 0.000 1.310 100 L HN 0.485 nan 8.230 nan 0.000 0.416 101 S N 1.945 117.797 115.700 0.254 0.000 2.596 101 S HA 0.924 5.634 4.470 0.400 0.000 0.318 101 S C -0.981 173.815 174.600 0.327 0.000 1.097 101 S CA -0.241 58.114 58.200 0.258 0.000 1.080 101 S CB 0.989 64.317 63.200 0.213 0.000 0.991 101 S HN 0.778 nan 8.310 nan 0.000 0.471 102 A N 3.302 126.227 122.820 0.174 0.000 2.475 102 A HA 1.034 5.594 4.320 0.400 0.000 0.301 102 A C 0.283 177.588 177.584 -0.464 0.000 1.059 102 A CA -0.155 51.813 52.037 -0.114 0.000 0.710 102 A CB 1.290 20.276 19.000 -0.023 0.000 1.288 102 A HN 1.761 nan 8.150 nan 0.000 0.408 103 G N -1.037 107.173 108.800 -0.984 0.000 2.356 103 G HA2 0.551 4.751 3.960 0.400 0.000 0.266 103 G HA3 0.551 4.751 3.960 0.400 0.000 0.266 103 G C -0.609 173.839 174.900 -0.753 0.000 1.312 103 G CA 0.397 45.125 45.100 -0.620 0.000 0.922 103 G HN 2.467 nan 8.290 nan 0.000 0.480 104 c N -1.530 117.024 118.600 -0.077 0.000 3.170 104 c HA 0.875 5.686 4.570 0.400 0.000 0.319 104 c C -0.672 173.604 174.090 0.310 0.000 1.260 104 c CA -0.894 55.513 56.329 0.130 0.000 1.374 104 c CB 1.244 43.824 42.510 0.115 0.000 1.739 104 c HN 1.160 nan 8.230 nan 0.000 0.479 105 E N 2.242 122.591 120.200 0.248 0.000 2.129 105 E HA 0.551 5.141 4.350 0.400 0.000 0.268 105 E C -0.627 175.858 176.600 -0.192 0.000 0.900 105 E CA -0.438 55.977 56.400 0.026 0.000 0.755 105 E CB 0.788 30.445 29.700 -0.072 0.000 1.117 105 E HN 0.656 nan 8.360 nan 0.000 0.410 106 M N 4.379 123.901 119.600 -0.130 0.000 2.120 106 M HA 0.265 4.985 4.480 0.400 0.000 0.354 106 M C -1.032 175.166 176.300 -0.169 0.000 1.287 106 M CA -0.213 55.047 55.300 -0.066 0.000 1.103 106 M CB -0.236 32.391 32.600 0.045 0.000 1.623 106 M HN 0.500 nan 8.290 nan 0.000 0.471 107 Y N 2.629 122.988 120.300 0.097 0.000 2.631 107 Y HA 0.532 5.323 4.550 0.401 0.000 0.328 107 Y C -1.654 174.280 175.900 0.057 0.000 1.118 107 Y CA -2.231 55.912 58.100 0.072 0.000 1.206 107 Y CB -0.043 38.453 38.460 0.062 0.000 1.337 107 Y HN 0.517 nan 8.280 nan 0.000 0.515 108 P HA -0.050 nan 4.420 nan 0.000 0.262 108 P C 0.573 177.941 177.300 0.113 0.000 1.151 108 P CA 1.661 64.841 63.100 0.134 0.000 0.757 108 P CB -0.002 31.760 31.700 0.103 0.000 0.754 109 G N 4.326 113.172 108.800 0.077 0.000 2.531 109 G HA2 -0.319 3.881 3.960 0.400 0.000 0.274 109 G HA3 -0.319 3.881 3.960 0.400 0.000 0.274 109 G C 0.843 175.780 174.900 0.062 0.000 1.159 109 G CA 0.311 45.445 45.100 0.057 0.000 0.969 109 G HN 0.519 nan 8.290 nan 0.000 0.554 110 N N 2.092 120.825 118.700 0.056 0.000 2.398 110 N HA 0.383 5.363 4.740 0.400 0.000 0.188 110 N C 1.023 176.583 175.510 0.084 0.000 1.122 110 N CA 1.006 54.089 53.050 0.054 0.000 0.866 110 N CB 0.005 38.514 38.487 0.037 0.000 0.970 110 N HN 0.990 nan 8.380 nan 0.000 0.462 111 A N 0.816 123.709 122.820 0.122 0.000 2.440 111 A HA 0.475 5.035 4.320 0.400 0.000 0.251 111 A C 0.502 178.252 177.584 0.276 0.000 1.089 111 A CA -0.155 51.990 52.037 0.179 0.000 0.779 111 A CB 0.229 19.331 19.000 0.169 0.000 1.022 111 A HN 0.209 nan 8.150 nan 0.000 0.492 112 S N 1.270 117.130 115.700 0.266 0.000 2.550 112 S HA 0.671 5.381 4.470 0.400 0.000 0.270 112 S C -1.091 173.689 174.600 0.300 0.000 1.145 112 S CA -0.635 57.741 58.200 0.293 0.000 0.852 112 S CB 1.778 65.072 63.200 0.156 0.000 1.119 112 S HN 1.015 nan 8.310 nan 0.000 0.465 113 E N 0.797 121.210 120.200 0.354 0.000 2.272 113 E HA 0.739 5.329 4.350 0.400 0.000 0.269 113 E C -1.120 175.665 176.600 0.309 0.000 0.877 113 E CA -0.408 56.197 56.400 0.341 0.000 0.755 113 E CB 2.261 32.243 29.700 0.470 0.000 1.192 113 E HN 0.649 nan 8.360 nan 0.000 0.422 114 S N 2.479 118.332 115.700 0.256 0.000 2.718 114 S HA 0.845 5.556 4.470 0.400 0.000 0.300 114 S C -1.094 173.707 174.600 0.335 0.000 1.117 114 S CA -0.614 57.686 58.200 0.167 0.000 1.002 114 S CB 0.441 63.670 63.200 0.049 0.000 1.092 114 S HN 0.486 nan 8.310 nan 0.000 0.542 115 F N -0.535 119.522 119.950 0.178 0.000 2.654 115 F HA 0.784 5.550 4.527 0.398 0.000 0.308 115 F C -1.499 174.383 175.800 0.136 0.000 1.108 115 F CA -1.218 56.879 58.000 0.161 0.000 0.957 115 F CB 1.203 40.149 39.000 -0.090 0.000 1.309 115 F HN 0.453 nan 8.300 nan 0.000 0.446 116 L N 3.070 124.548 121.223 0.425 0.000 2.611 116 L HA 0.481 5.061 4.340 0.400 0.000 0.263 116 L C -1.710 175.572 176.870 0.687 0.000 0.969 116 L CA -0.086 54.992 54.840 0.397 0.000 0.894 116 L CB 1.252 43.465 42.059 0.256 0.000 1.229 116 L HN 0.931 nan 8.230 nan 0.000 0.416 117 H N 3.090 122.413 119.070 0.422 0.000 2.569 117 H HA 0.706 5.501 4.556 0.398 0.000 0.357 117 H C -1.063 174.517 175.328 0.419 0.000 1.153 117 H CA -1.154 55.149 56.048 0.424 0.000 1.193 117 H CB 2.849 32.684 29.762 0.123 0.000 1.602 117 H HN 0.228 nan 8.280 nan 0.000 0.523 118 V N 1.660 121.943 119.914 0.614 0.000 2.638 118 V HA 0.542 4.902 4.120 0.400 0.000 0.306 118 V C -0.471 175.898 176.094 0.457 0.000 1.052 118 V CA -0.746 61.841 62.300 0.478 0.000 0.885 118 V CB 1.562 33.648 31.823 0.439 0.000 0.999 118 V HN 0.903 nan 8.190 nan 0.000 0.424 119 A N 4.179 127.234 122.820 0.392 0.000 2.355 119 A HA 0.934 5.494 4.320 0.400 0.000 0.324 119 A C -1.393 176.425 177.584 0.389 0.000 1.117 119 A CA -0.454 51.798 52.037 0.359 0.000 0.785 119 A CB 1.376 20.545 19.000 0.283 0.000 1.254 119 A HN 0.910 nan 8.150 nan 0.000 0.453 120 F N 1.876 121.941 119.950 0.192 0.000 2.536 120 F HA 0.442 5.199 4.527 0.384 0.000 0.322 120 F C 0.272 176.176 175.800 0.174 0.000 1.144 120 F CA -0.610 57.506 58.000 0.193 0.000 0.924 120 F CB 1.566 40.673 39.000 0.179 0.000 1.181 120 F HN 0.711 nan 8.300 nan 0.000 0.438 121 Q N 4.330 123.908 119.800 -0.371 0.000 2.453 121 Q HA -0.203 4.377 4.340 0.400 0.000 0.294 121 Q C 1.049 176.999 176.000 -0.084 0.000 1.295 121 Q CA 1.340 56.945 55.803 -0.331 0.000 0.853 121 Q CB -2.084 26.322 28.738 -0.553 0.000 1.193 121 Q HN 1.711 nan 8.270 nan 0.000 0.461 122 G N -0.674 108.142 108.800 0.027 0.000 2.176 122 G HA2 -0.343 3.857 3.960 0.400 0.000 0.253 122 G HA3 -0.343 3.857 3.960 0.400 0.000 0.253 122 G C 0.015 174.974 174.900 0.099 0.000 0.979 122 G CA 0.616 45.756 45.100 0.067 0.000 0.641 122 G HN 0.416 nan 8.290 nan 0.000 0.530 123 K N -0.389 120.090 120.400 0.132 0.000 2.443 123 K HA 0.589 5.149 4.320 0.400 0.000 0.252 123 K C -0.285 176.465 176.600 0.250 0.000 0.933 123 K CA -1.233 55.155 56.287 0.167 0.000 0.792 123 K CB 1.057 33.634 32.500 0.128 0.000 1.185 123 K HN 0.153 nan 8.250 nan 0.000 0.425 124 Y N 4.606 124.960 120.300 0.090 0.000 2.526 124 Y HA 0.124 4.912 4.550 0.397 0.000 0.330 124 Y C 0.441 176.377 175.900 0.061 0.000 1.156 124 Y CA 0.370 58.520 58.100 0.083 0.000 1.419 124 Y CB 0.694 39.174 38.460 0.033 0.000 1.250 124 Y HN 0.382 nan 8.280 nan 0.000 0.540 125 V N 3.310 123.225 119.914 0.002 0.000 3.368 125 V HA 0.405 4.765 4.120 0.400 0.000 0.255 125 V C -0.256 175.681 176.094 -0.262 0.000 1.466 125 V CA 0.183 62.386 62.300 -0.161 0.000 1.095 125 V CB 0.159 31.959 31.823 -0.038 0.000 0.899 125 V HN 0.404 nan 8.190 nan 0.000 0.440 126 V N 2.064 121.906 119.914 -0.121 0.000 2.971 126 V HA 0.734 5.095 4.120 0.400 0.000 0.309 126 V C -0.660 175.572 176.094 0.229 0.000 1.130 126 V CA -0.585 61.738 62.300 0.037 0.000 0.964 126 V CB 2.428 34.350 31.823 0.165 0.000 1.029 126 V HN 0.851 nan 8.190 nan 0.000 0.427 127 R N 2.352 123.012 120.500 0.267 0.000 2.855 127 R HA 0.722 5.302 4.340 0.400 0.000 0.266 127 R C -1.746 174.804 176.300 0.417 0.000 1.034 127 R CA -0.723 55.635 56.100 0.430 0.000 0.944 127 R CB 1.948 32.435 30.300 0.311 0.000 1.219 127 R HN 0.469 nan 8.270 nan 0.000 0.474 128 F N 1.799 121.875 119.950 0.210 0.000 2.420 128 F HA 0.526 5.292 4.527 0.399 0.000 0.342 128 F C -1.115 174.798 175.800 0.188 0.000 1.113 128 F CA -0.263 57.654 58.000 -0.139 0.000 1.059 128 F CB 1.298 39.917 39.000 -0.635 0.000 1.128 128 F HN 0.534 nan 8.300 nan 0.000 0.475 129 W N 8.069 129.026 121.300 -0.572 0.000 3.211 129 W HA 0.426 5.325 4.660 0.399 0.000 0.335 129 W C 0.074 176.379 176.519 -0.356 0.000 1.113 129 W CA -0.128 57.081 57.345 -0.227 0.000 1.235 129 W CB 1.774 31.182 29.460 -0.086 0.000 1.365 129 W HN 0.984 nan 8.180 nan 0.000 0.476 130 G N 2.527 110.934 108.800 -0.654 0.000 2.720 130 G HA2 -0.364 3.836 3.960 0.400 0.000 0.293 130 G HA3 -0.364 3.836 3.960 0.400 0.000 0.293 130 G C 0.495 175.213 174.900 -0.303 0.000 1.256 130 G CA 1.422 46.219 45.100 -0.505 0.000 0.974 130 G HN 1.133 nan 8.290 nan 0.000 0.551 131 T N -1.740 112.620 114.554 -0.323 0.000 3.231 131 T HA 0.660 5.250 4.350 0.400 0.000 0.292 131 T C 0.242 174.724 174.700 -0.363 0.000 1.001 131 T CA 1.257 63.247 62.100 -0.183 0.000 0.920 131 T CB 0.002 68.835 68.868 -0.058 0.000 1.140 131 T HN 2.165 nan 8.240 nan 0.000 0.525 132 S N -0.653 114.504 115.700 -0.905 0.000 2.588 132 S HA 0.637 5.347 4.470 0.400 0.000 0.269 132 S C -1.633 172.450 174.600 -0.862 0.000 1.157 132 S CA -1.346 56.461 58.200 -0.656 0.000 0.824 132 S CB 0.279 63.385 63.200 -0.157 0.000 1.126 132 S HN 0.387 nan 8.310 nan 0.000 0.464 133 W N 1.550 122.742 121.300 -0.181 0.000 2.216 133 W HA 0.526 5.430 4.660 0.406 0.000 0.326 133 W C 0.711 177.216 176.519 -0.024 0.000 1.319 133 W CA 0.162 57.516 57.345 0.016 0.000 1.213 133 W CB 0.507 30.060 29.460 0.155 0.000 1.171 133 W HN 0.798 nan 8.180 nan 0.000 0.557 134 Q N 2.892 122.827 119.800 0.226 0.000 2.274 134 Q HA 0.252 4.832 4.340 0.400 0.000 0.268 134 Q C -0.203 175.814 176.000 0.029 0.000 1.015 134 Q CA -0.543 55.311 55.803 0.084 0.000 0.775 134 Q CB 1.572 30.333 28.738 0.039 0.000 1.256 134 Q HN 0.576 nan 8.270 nan 0.000 0.442 135 T N -0.244 114.289 114.554 -0.035 0.000 2.900 135 T HA 0.359 4.949 4.350 0.400 0.000 0.307 135 T C 0.684 175.278 174.700 -0.176 0.000 1.065 135 T CA -0.360 61.667 62.100 -0.122 0.000 1.105 135 T CB 0.885 69.662 68.868 -0.152 0.000 0.979 135 T HN 0.487 nan 8.240 nan 0.000 0.544 136 V N -1.121 118.624 119.914 -0.283 0.000 2.716 136 V HA 0.656 5.016 4.120 0.400 0.000 0.304 136 V C -2.740 173.222 176.094 -0.221 0.000 1.053 136 V CA -2.870 59.233 62.300 -0.328 0.000 0.984 136 V CB 0.505 31.953 31.823 -0.625 0.000 1.021 136 V HN 0.751 nan 8.190 nan 0.000 0.467 137 P HA 0.367 nan 4.420 nan 0.000 0.265 137 P C 0.897 178.134 177.300 -0.105 0.000 1.193 137 P CA 1.539 64.572 63.100 -0.113 0.000 0.765 137 P CB 0.817 32.468 31.700 -0.082 0.000 0.823 138 G N 1.361 110.108 108.800 -0.088 0.000 2.213 138 G HA2 -0.126 4.074 3.960 0.400 0.000 0.226 138 G HA3 -0.126 4.074 3.960 0.400 0.000 0.226 138 G C 0.429 175.281 174.900 -0.079 0.000 0.992 138 G CA -0.017 45.044 45.100 -0.065 0.000 0.632 138 G HN 0.846 nan 8.290 nan 0.000 0.511 139 A N 1.222 123.965 122.820 -0.129 0.000 2.425 139 A HA 0.649 5.209 4.320 0.400 0.000 0.242 139 A C -1.240 176.223 177.584 -0.201 0.000 1.077 139 A CA -0.323 51.615 52.037 -0.166 0.000 0.781 139 A CB -0.039 18.823 19.000 -0.231 0.000 1.020 139 A HN 0.257 nan 8.150 nan 0.000 0.494 140 P HA 0.092 nan 4.420 nan 0.000 0.268 140 P C 0.787 177.809 177.300 -0.464 0.000 1.205 140 P CA 0.251 63.163 63.100 -0.314 0.000 0.771 140 P CB 0.861 32.315 31.700 -0.409 0.000 0.858 141 S N 2.151 117.716 115.700 -0.225 0.000 2.481 141 S HA -0.097 4.614 4.470 0.400 0.000 0.231 141 S C 1.613 176.128 174.600 -0.143 0.000 0.996 141 S CA -0.015 58.091 58.200 -0.157 0.000 0.942 141 S CB -0.996 62.178 63.200 -0.044 0.000 0.768 141 S HN 0.704 nan 8.310 nan 0.000 0.520 142 W N 1.369 122.632 121.300 -0.061 0.000 2.468 142 W HA 0.116 5.013 4.660 0.396 0.000 0.262 142 W C 1.028 177.480 176.519 -0.111 0.000 1.241 142 W CA -0.105 57.190 57.345 -0.083 0.000 1.232 142 W CB -0.854 28.549 29.460 -0.094 0.000 1.124 142 W HN 0.286 nan 8.180 nan 0.000 0.597 143 L N 1.052 121.842 121.223 -0.722 0.000 2.395 143 L HA -0.119 4.461 4.340 0.400 0.000 0.218 143 L C 2.138 178.858 176.870 -0.249 0.000 1.130 143 L CA 0.956 55.438 54.840 -0.596 0.000 0.826 143 L CB -0.583 41.002 42.059 -0.791 0.000 0.941 143 L HN -0.210 nan 8.230 nan 0.000 0.451 144 D N 0.131 120.425 120.400 -0.177 0.000 2.097 144 D HA -0.199 4.681 4.640 0.400 0.000 0.195 144 D C 2.018 178.287 176.300 -0.053 0.000 0.989 144 D CA 1.095 55.036 54.000 -0.099 0.000 0.827 144 D CB -0.130 40.627 40.800 -0.072 0.000 0.966 144 D HN 0.137 nan 8.370 nan 0.000 0.456 145 L N 1.340 122.547 121.223 -0.028 0.000 1.994 145 L HA -0.069 4.511 4.340 0.400 0.000 0.208 145 L C -1.088 175.772 176.870 -0.017 0.000 1.071 145 L CA 1.944 56.778 54.840 -0.009 0.000 0.745 145 L CB -1.581 40.484 42.059 0.010 0.000 0.892 145 L HN -0.010 nan 8.230 nan 0.000 0.431 146 P HA -0.132 nan 4.420 nan 0.000 0.220 146 P C 1.980 179.238 177.300 -0.072 0.000 1.148 146 P CA 1.204 64.277 63.100 -0.045 0.000 0.803 146 P CB -0.108 31.565 31.700 -0.044 0.000 0.782 147 I N 0.440 120.968 120.570 -0.070 0.000 2.406 147 I HA -0.120 4.290 4.170 0.400 0.000 0.249 147 I C 2.428 178.554 176.117 0.015 0.000 1.122 147 I CA 1.189 62.459 61.300 -0.049 0.000 1.431 147 I CB -1.140 36.845 38.000 -0.024 0.000 1.087 147 I HN 0.046 nan 8.210 nan 0.000 0.424 148 K N 1.110 121.516 120.400 0.010 0.000 2.057 148 K HA -0.137 4.423 4.320 0.400 0.000 0.207 148 K C 2.090 178.711 176.600 0.035 0.000 1.049 148 K CA 1.376 57.681 56.287 0.030 0.000 0.931 148 K CB 0.086 32.595 32.500 0.015 0.000 0.714 148 K HN 0.077 nan 8.250 nan 0.000 0.440 149 V N 1.681 121.601 119.914 0.011 0.000 2.295 149 V HA -0.245 4.116 4.120 0.400 0.000 0.246 149 V C 2.321 178.427 176.094 0.019 0.000 1.049 149 V CA 1.619 63.925 62.300 0.009 0.000 1.024 149 V CB -0.491 31.326 31.823 -0.010 0.000 0.648 149 V HN 0.390 nan 8.190 nan 0.000 0.447 150 L N 0.722 121.939 121.223 -0.010 0.000 2.131 150 L HA -0.096 4.484 4.340 0.400 0.000 0.210 150 L C 2.013 178.970 176.870 0.146 0.000 1.092 150 L CA 1.860 56.689 54.840 -0.018 0.000 0.759 150 L CB -0.912 41.009 42.059 -0.230 0.000 0.903 150 L HN 0.290 nan 8.230 nan 0.000 0.435 151 N N -0.105 118.710 118.700 0.191 0.000 2.512 151 N HA 0.015 4.995 4.740 0.400 0.000 0.183 151 N C 1.530 177.141 175.510 0.170 0.000 1.073 151 N CA 0.985 54.195 53.050 0.267 0.000 0.911 151 N CB -0.040 38.573 38.487 0.211 0.000 0.964 151 N HN 0.510 nan 8.380 nan 0.000 0.447 152 A N -0.116 122.773 122.820 0.116 0.000 2.238 152 A HA -0.019 4.542 4.320 0.400 0.000 0.208 152 A C 0.577 178.216 177.584 0.091 0.000 1.177 152 A CA 0.025 52.114 52.037 0.087 0.000 0.804 152 A CB 0.028 19.062 19.000 0.057 0.000 0.823 152 A HN 0.005 nan 8.150 nan 0.000 0.482 153 D N 0.152 120.624 120.400 0.120 0.000 2.494 153 D HA 0.144 5.024 4.640 0.400 0.000 0.217 153 D C 0.997 177.379 176.300 0.138 0.000 1.153 153 D CA -0.073 53.997 54.000 0.116 0.000 0.954 153 D CB 0.290 41.161 40.800 0.119 0.000 1.034 153 D HN 0.415 nan 8.370 nan 0.000 0.518 154 Q N 2.134 121.995 119.800 0.103 0.000 2.096 154 Q HA -0.124 4.456 4.340 0.400 0.000 0.204 154 Q C 1.782 177.835 176.000 0.088 0.000 0.982 154 Q CA 1.586 57.446 55.803 0.096 0.000 0.850 154 Q CB 0.037 28.814 28.738 0.066 0.000 0.901 154 Q HN 0.652 nan 8.270 nan 0.000 0.422 155 G N -0.557 108.287 108.800 0.074 0.000 2.421 155 G HA2 -0.259 3.941 3.960 0.400 0.000 0.216 155 G HA3 -0.259 3.941 3.960 0.400 0.000 0.216 155 G C 1.349 176.287 174.900 0.063 0.000 1.171 155 G CA 1.322 46.456 45.100 0.056 0.000 0.775 155 G HN 0.331 nan 8.290 nan 0.000 0.543 156 T N 0.648 115.264 114.554 0.104 0.000 2.746 156 T HA -0.152 4.438 4.350 0.400 0.000 0.267 156 T C 2.656 177.430 174.700 0.124 0.000 1.039 156 T CA 1.662 63.843 62.100 0.134 0.000 1.142 156 T CB -0.350 68.650 68.868 0.220 0.000 0.866 156 T HN 0.342 nan 8.240 nan 0.000 0.444 157 S N 1.021 116.833 115.700 0.186 0.000 2.359 157 S HA -0.115 4.596 4.470 0.400 0.000 0.224 157 S C 2.416 177.047 174.600 0.051 0.000 1.035 157 S CA 1.456 59.767 58.200 0.185 0.000 1.018 157 S CB -0.599 62.770 63.200 0.281 0.000 0.876 157 S HN 0.519 nan 8.310 nan 0.000 0.448 158 A N 0.408 123.255 122.820 0.045 0.000 1.908 158 A HA -0.075 4.486 4.320 0.400 0.000 0.218 158 A C 2.405 179.957 177.584 -0.054 0.000 1.181 158 A CA 2.347 54.385 52.037 0.002 0.000 0.627 158 A CB -1.587 17.419 19.000 0.010 0.000 0.818 158 A HN 0.604 nan 8.150 nan 0.000 0.445 159 T N -0.408 114.108 114.554 -0.063 0.000 2.777 159 T HA -0.100 4.491 4.350 0.400 0.000 0.266 159 T C 1.882 176.472 174.700 -0.184 0.000 1.040 159 T CA 1.529 63.565 62.100 -0.107 0.000 1.141 159 T CB -0.404 68.406 68.868 -0.095 0.000 0.868 159 T HN 0.156 nan 8.240 nan 0.000 0.444 160 V N 1.583 121.342 119.914 -0.257 0.000 2.343 160 V HA -0.220 4.141 4.120 0.400 0.000 0.247 160 V C 2.608 178.400 176.094 -0.502 0.000 1.051 160 V CA 1.647 63.658 62.300 -0.482 0.000 1.036 160 V CB -0.691 30.639 31.823 -0.822 0.000 0.654 160 V HN 0.514 nan 8.190 nan 0.000 0.451 161 Q N -0.758 118.823 119.800 -0.365 0.000 2.084 161 Q HA -0.187 4.393 4.340 0.400 0.000 0.202 161 Q C 2.364 178.296 176.000 -0.114 0.000 0.978 161 Q CA 1.654 57.365 55.803 -0.154 0.000 0.844 161 Q CB -0.215 28.522 28.738 -0.002 0.000 0.898 161 Q HN 0.563 nan 8.270 nan 0.000 0.426 162 M N 0.123 119.657 119.600 -0.110 0.000 2.117 162 M HA -0.140 4.580 4.480 0.400 0.000 0.262 162 M C 2.213 178.463 176.300 -0.084 0.000 1.065 162 M CA 1.428 56.680 55.300 -0.080 0.000 1.114 162 M CB -0.850 31.706 32.600 -0.073 0.000 1.361 162 M HN 0.239 nan 8.290 nan 0.000 0.408 163 L N 0.260 121.408 121.223 -0.124 0.000 2.056 163 L HA -0.178 4.403 4.340 0.400 0.000 0.207 163 L C 2.557 179.383 176.870 -0.072 0.000 1.078 163 L CA 1.050 55.827 54.840 -0.105 0.000 0.749 163 L CB -0.587 41.382 42.059 -0.150 0.000 0.901 163 L HN 0.271 nan 8.230 nan 0.000 0.433 164 L N -0.636 120.522 121.223 -0.107 0.000 2.044 164 L HA -0.134 4.446 4.340 0.400 0.000 0.205 164 L C 2.147 179.002 176.870 -0.026 0.000 1.075 164 L CA 0.974 55.773 54.840 -0.068 0.000 0.747 164 L CB -0.535 41.477 42.059 -0.078 0.000 0.903 164 L HN 0.296 nan 8.230 nan 0.000 0.435 165 N N -0.672 118.009 118.700 -0.032 0.000 2.333 165 N HA -0.091 4.889 4.740 0.400 0.000 0.178 165 N C 1.096 176.604 175.510 -0.002 0.000 1.018 165 N CA 0.966 54.009 53.050 -0.013 0.000 0.882 165 N CB 0.044 38.518 38.487 -0.022 0.000 0.984 165 N HN 0.349 nan 8.380 nan 0.000 0.434 166 D N -1.118 119.277 120.400 -0.009 0.000 3.194 166 D HA 0.096 4.976 4.640 0.400 0.000 0.290 166 D C 1.558 177.866 176.300 0.014 0.000 1.280 166 D CA 0.820 54.820 54.000 0.001 0.000 1.058 166 D CB -0.535 40.260 40.800 -0.008 0.000 1.241 166 D HN -0.016 nan 8.370 nan 0.000 0.421 167 T N 1.325 115.882 114.554 0.006 0.000 2.665 167 T HA -0.194 4.396 4.350 0.400 0.000 0.268 167 T C 2.134 176.879 174.700 0.074 0.000 1.035 167 T CA 1.268 63.385 62.100 0.028 0.000 1.151 167 T CB -0.693 68.168 68.868 -0.012 0.000 0.862 167 T HN 0.206 nan 8.240 nan 0.000 0.438 168 c N 2.200 120.839 118.600 0.065 0.000 2.418 168 c HA -0.035 4.775 4.570 0.400 0.000 0.280 168 c C -0.311 173.815 174.090 0.061 0.000 1.223 168 c CA 0.930 57.319 56.329 0.101 0.000 1.736 168 c CB -1.320 41.251 42.510 0.101 0.000 2.056 168 c HN 0.385 nan 8.230 nan 0.000 0.459 169 P HA -0.091 nan 4.420 nan 0.000 0.216 169 P C 1.708 179.007 177.300 -0.002 0.000 1.150 169 P CA 1.265 64.377 63.100 0.021 0.000 0.837 169 P CB -0.364 31.358 31.700 0.037 0.000 0.786 170 L N -1.323 119.916 121.223 0.028 0.000 2.027 170 L HA -0.086 4.495 4.340 0.400 0.000 0.206 170 L C 2.253 179.142 176.870 0.032 0.000 1.074 170 L CA 1.762 56.618 54.840 0.026 0.000 0.745 170 L CB -1.653 40.436 42.059 0.049 0.000 0.898 170 L HN -0.162 nan 8.230 nan 0.000 0.433 171 F N -0.352 119.544 119.950 -0.090 0.000 2.134 171 F HA -0.159 4.609 4.527 0.401 0.000 0.299 171 F C 2.124 177.798 175.800 -0.210 0.000 1.097 171 F CA 1.943 59.873 58.000 -0.116 0.000 1.264 171 F CB -0.638 38.294 39.000 -0.114 0.000 1.001 171 F HN -0.053 nan 8.300 nan 0.000 0.479 172 V N 0.924 120.612 119.914 -0.378 0.000 2.515 172 V HA -0.227 4.134 4.120 0.400 0.000 0.250 172 V C 2.490 178.369 176.094 -0.358 0.000 1.058 172 V CA 1.865 63.853 62.300 -0.520 0.000 1.064 172 V CB -0.702 30.892 31.823 -0.381 0.000 0.675 172 V HN 0.267 nan 8.190 nan 0.000 0.461 173 R N 0.324 120.688 120.500 -0.226 0.000 2.096 173 R HA -0.090 4.490 4.340 0.400 0.000 0.235 173 R C 2.499 178.664 176.300 -0.224 0.000 1.127 173 R CA 1.414 57.407 56.100 -0.180 0.000 0.968 173 R CB -0.777 29.463 30.300 -0.099 0.000 0.861 173 R HN 0.584 nan 8.270 nan 0.000 0.440 174 G N 1.228 109.879 108.800 -0.249 0.000 2.422 174 G HA2 -0.223 3.978 3.960 0.400 0.000 0.218 174 G HA3 -0.223 3.978 3.960 0.400 0.000 0.218 174 G C 1.458 176.157 174.900 -0.336 0.000 1.146 174 G CA 0.391 45.340 45.100 -0.252 0.000 0.769 174 G HN 0.115 nan 8.290 nan 0.000 0.547 175 L N -0.158 120.776 121.223 -0.482 0.000 1.994 175 L HA -0.023 4.558 4.340 0.400 0.000 0.208 175 L C 2.944 179.550 176.870 -0.438 0.000 1.071 175 L CA 0.794 55.390 54.840 -0.407 0.000 0.745 175 L CB -0.455 41.348 42.059 -0.428 0.000 0.892 175 L HN 0.199 nan 8.230 nan 0.000 0.431 176 L N -0.421 120.546 121.223 -0.428 0.000 2.127 176 L HA -0.237 4.344 4.340 0.400 0.000 0.211 176 L C 2.565 179.197 176.870 -0.397 0.000 1.089 176 L CA 1.254 55.816 54.840 -0.464 0.000 0.757 176 L CB -0.549 41.279 42.059 -0.385 0.000 0.899 176 L HN 0.375 nan 8.230 nan 0.000 0.434 177 E N 0.709 120.724 120.200 -0.308 0.000 2.017 177 E HA -0.246 4.344 4.350 0.400 0.000 0.193 177 E C 2.264 178.687 176.600 -0.295 0.000 0.997 177 E CA 1.327 57.577 56.400 -0.250 0.000 0.804 177 E CB -0.063 29.529 29.700 -0.180 0.000 0.757 177 E HN 0.408 nan 8.360 nan 0.000 0.448 178 A N 0.435 123.075 122.820 -0.300 0.000 1.933 178 A HA -0.040 4.521 4.320 0.400 0.000 0.218 178 A C 2.228 179.503 177.584 -0.514 0.000 1.175 178 A CA 1.526 53.405 52.037 -0.264 0.000 0.628 178 A CB -0.694 18.229 19.000 -0.128 0.000 0.814 178 A HN 0.426 nan 8.150 nan 0.000 0.444 179 G N -1.046 107.154 108.800 -0.999 0.000 3.233 179 G HA2 0.073 4.273 3.960 0.400 0.000 0.227 179 G HA3 0.073 4.273 3.960 0.400 0.000 0.227 179 G C 1.179 175.409 174.900 -1.116 0.000 1.175 179 G CA 0.559 44.401 45.100 -2.098 0.000 0.781 179 G HN 0.545 nan 8.290 nan 0.000 0.542 180 K N 1.387 121.402 120.400 -0.642 0.000 2.059 180 K HA -0.223 4.337 4.320 0.400 0.000 0.212 180 K C 2.675 179.114 176.600 -0.270 0.000 1.050 180 K CA 2.012 58.069 56.287 -0.384 0.000 0.927 180 K CB -0.105 32.242 32.500 -0.255 0.000 0.714 180 K HN 0.425 nan 8.250 nan 0.000 0.447 181 S N -0.256 115.299 115.700 -0.242 0.000 2.461 181 S HA -0.083 4.627 4.470 0.400 0.000 0.228 181 S C 1.353 175.903 174.600 -0.084 0.000 1.005 181 S CA 1.148 59.274 58.200 -0.122 0.000 0.942 181 S CB 0.008 63.161 63.200 -0.079 0.000 0.776 181 S HN 0.265 nan 8.310 nan 0.000 0.514 182 D N 1.695 122.016 120.400 -0.130 0.000 2.162 182 D HA 0.166 5.047 4.640 0.400 0.000 0.205 182 D C 1.890 178.196 176.300 0.010 0.000 0.964 182 D CA 0.667 54.668 54.000 0.002 0.000 0.847 182 D CB -0.353 40.582 40.800 0.225 0.000 0.988 182 D HN 0.355 nan 8.370 nan 0.000 0.480 183 L N 0.713 121.878 121.223 -0.096 0.000 2.083 183 L HA -0.106 4.474 4.340 0.400 0.000 0.209 183 L C 1.564 178.548 176.870 0.190 0.000 1.083 183 L CA 1.184 56.052 54.840 0.047 0.000 0.752 183 L CB -0.238 41.723 42.059 -0.163 0.000 0.899 183 L HN -0.003 nan 8.230 nan 0.000 0.433 184 E N 0.382 120.638 120.200 0.094 0.000 2.437 184 E HA -0.001 4.590 4.350 0.400 0.000 0.189 184 E C 0.197 176.897 176.600 0.167 0.000 1.054 184 E CA -0.230 56.251 56.400 0.136 0.000 0.874 184 E CB 0.120 29.855 29.700 0.058 0.000 1.011 184 E HN 0.461 nan 8.360 nan 0.000 0.474 185 K N 1.025 121.537 120.400 0.186 0.000 2.336 185 K HA 0.074 4.634 4.320 0.400 0.000 0.262 185 K C 0.073 176.853 176.600 0.299 0.000 0.992 185 K CA 0.041 56.430 56.287 0.170 0.000 0.927 185 K CB 0.639 33.184 32.500 0.074 0.000 0.956 185 K HN -0.233 nan 8.250 nan 0.000 0.495 186 Q N 1.816 121.760 119.800 0.241 0.000 2.310 186 Q HA 0.258 4.838 4.340 0.400 0.000 0.270 186 Q C -1.094 175.071 176.000 0.274 0.000 1.025 186 Q CA -0.557 55.422 55.803 0.292 0.000 0.772 186 Q CB 2.143 31.001 28.738 0.200 0.000 1.253 186 Q HN 0.630 nan 8.270 nan 0.000 0.450 187 E N 1.784 122.197 120.200 0.356 0.000 2.222 187 E HA 0.391 4.981 4.350 0.400 0.000 0.267 187 E C -0.678 176.076 176.600 0.257 0.000 0.884 187 E CA -0.658 55.898 56.400 0.259 0.000 0.764 187 E CB 2.250 32.088 29.700 0.231 0.000 1.169 187 E HN 0.273 nan 8.360 nan 0.000 0.413 188 K N 2.994 123.508 120.400 0.189 0.000 2.205 188 K HA 0.340 4.900 4.320 0.400 0.000 0.279 188 K C -2.175 174.506 176.600 0.135 0.000 1.027 188 K CA -1.660 54.721 56.287 0.158 0.000 0.932 188 K CB 0.655 33.234 32.500 0.133 0.000 1.032 188 K HN 0.217 nan 8.250 nan 0.000 0.466 189 P HA 0.076 nan 4.420 nan 0.000 0.274 189 P C -0.583 176.792 177.300 0.125 0.000 1.231 189 P CA -0.370 62.816 63.100 0.144 0.000 0.790 189 P CB 0.785 32.507 31.700 0.037 0.000 0.951 190 V N 1.328 121.346 119.914 0.173 0.000 2.581 190 V HA 0.674 5.035 4.120 0.400 0.000 0.303 190 V C 0.373 176.601 176.094 0.224 0.000 1.041 190 V CA -0.691 61.722 62.300 0.189 0.000 0.907 190 V CB 1.500 33.456 31.823 0.221 0.000 0.994 190 V HN 0.801 nan 8.190 nan 0.000 0.442 191 A N 3.849 126.780 122.820 0.184 0.000 2.356 191 A HA 1.010 5.570 4.320 0.400 0.000 0.323 191 A C -1.264 176.526 177.584 0.343 0.000 1.119 191 A CA -0.594 51.512 52.037 0.115 0.000 0.790 191 A CB 1.364 20.323 19.000 -0.069 0.000 1.273 191 A HN 1.248 nan 8.150 nan 0.000 0.452 192 W N 0.310 121.636 121.300 0.044 0.000 3.137 192 W HA 0.697 5.597 4.660 0.400 0.000 0.324 192 W C -2.291 174.352 176.519 0.208 0.000 1.253 192 W CA -0.949 56.446 57.345 0.084 0.000 1.183 192 W CB 0.862 30.356 29.460 0.057 0.000 1.424 192 W HN 0.535 nan 8.180 nan 0.000 0.566 193 L N 3.598 125.072 121.223 0.419 0.000 2.334 193 L HA 0.805 5.385 4.340 0.400 0.000 0.276 193 L C 0.296 177.498 176.870 0.554 0.000 1.014 193 L CA -0.848 54.269 54.840 0.462 0.000 0.815 193 L CB 1.815 44.168 42.059 0.490 0.000 1.268 193 L HN 0.757 nan 8.230 nan 0.000 0.428 194 S N 0.709 116.786 115.700 0.629 0.000 2.705 194 S HA 0.859 5.569 4.470 0.400 0.000 0.280 194 S C -0.697 174.240 174.600 0.561 0.000 1.174 194 S CA -0.428 58.112 58.200 0.566 0.000 0.823 194 S CB 2.084 65.614 63.200 0.549 0.000 1.162 194 S HN 0.695 nan 8.310 nan 0.000 0.487 205 Q N 1.622 121.309 119.800 -0.188 0.000 2.327 205 Q HA 0.422 5.002 4.340 0.400 0.000 0.270 205 Q C -1.001 174.831 176.000 -0.282 0.000 1.022 205 Q CA -0.730 54.938 55.803 -0.225 0.000 0.773 205 Q CB 1.651 30.305 28.738 -0.141 0.000 1.251 205 Q HN 0.481 nan 8.270 nan 0.000 0.457 206 L N 3.632 124.566 121.223 -0.482 0.000 2.331 206 L HA 0.425 5.005 4.340 0.400 0.000 0.278 206 L C -0.450 176.282 176.870 -0.230 0.000 1.106 206 L CA -0.658 53.842 54.840 -0.567 0.000 0.824 206 L CB 1.170 42.481 42.059 -1.246 0.000 1.142 206 L HN 0.325 nan 8.230 nan 0.000 0.443 207 V N 2.506 122.472 119.914 0.086 0.000 2.409 207 V HA 0.211 4.571 4.120 0.400 0.000 0.291 207 V C -0.212 175.969 176.094 0.145 0.000 1.020 207 V CA -0.648 61.691 62.300 0.065 0.000 0.848 207 V CB 1.837 33.557 31.823 -0.172 0.000 0.990 207 V HN 0.885 nan 8.190 nan 0.000 0.430 208 c N 6.674 125.298 118.600 0.040 0.000 2.239 208 c HA 0.520 5.331 4.570 0.400 0.000 0.325 208 c C 0.122 173.881 174.090 -0.552 0.000 1.231 208 c CA -0.393 55.773 56.329 -0.272 0.000 1.652 208 c CB -0.965 41.168 42.510 -0.629 0.000 2.284 208 c HN 0.907 nan 8.230 nan 0.000 0.499 209 H N 4.246 122.929 119.070 -0.646 0.000 2.489 209 H HA 0.547 5.343 4.556 0.400 0.000 0.322 209 H C -0.574 174.133 175.328 -1.035 0.000 1.091 209 H CA -0.201 55.201 56.048 -1.076 0.000 1.291 209 H CB 1.710 30.316 29.762 -1.927 0.000 1.436 209 H HN 0.492 nan 8.280 nan 0.000 0.480 210 V N 2.439 121.897 119.914 -0.760 0.000 2.577 210 V HA 0.278 4.638 4.120 0.400 0.000 0.303 210 V C -0.121 175.850 176.094 -0.204 0.000 1.042 210 V CA -0.567 61.502 62.300 -0.385 0.000 0.872 210 V CB 1.890 33.521 31.823 -0.320 0.000 0.998 210 V HN 0.755 nan 8.190 nan 0.000 0.423 211 S N 2.528 118.277 115.700 0.080 0.000 2.546 211 S HA 0.749 5.459 4.470 0.400 0.000 0.274 211 S C 0.529 175.297 174.600 0.280 0.000 1.121 211 S CA 0.616 58.949 58.200 0.221 0.000 0.887 211 S CB 1.756 65.205 63.200 0.416 0.000 1.094 211 S HN 2.098 nan 8.310 nan 0.000 0.474 212 G N 2.104 111.016 108.800 0.187 0.000 2.176 212 G HA2 -0.178 4.022 3.960 0.400 0.000 0.232 212 G HA3 -0.178 4.022 3.960 0.400 0.000 0.232 212 G C -0.111 174.889 174.900 0.167 0.000 0.986 212 G CA 0.267 45.457 45.100 0.151 0.000 0.643 212 G HN 1.285 nan 8.290 nan 0.000 0.522 213 F N -0.459 119.550 119.950 0.100 0.000 2.371 213 F HA 0.841 5.609 4.527 0.401 0.000 0.329 213 F C -0.143 175.834 175.800 0.294 0.000 1.107 213 F CA -2.292 55.694 58.000 -0.024 0.000 1.137 213 F CB 0.781 39.492 39.000 -0.481 0.000 1.214 213 F HN 0.177 nan 8.300 nan 0.000 0.536 214 Y N 2.919 123.439 120.300 0.367 0.000 2.474 214 Y HA 0.414 5.204 4.550 0.400 0.000 0.326 214 Y C -2.883 173.333 175.900 0.525 0.000 1.160 214 Y CA -2.346 56.018 58.100 0.440 0.000 1.056 214 Y CB 2.200 40.814 38.460 0.257 0.000 1.330 214 Y HN 0.533 nan 8.280 nan 0.000 0.447 215 P HA 0.153 nan 4.420 nan 0.000 0.279 215 P C -0.004 177.334 177.300 0.063 0.000 1.282 215 P CA -0.148 62.592 63.100 -0.600 0.000 0.788 215 P CB 1.366 32.832 31.700 -0.390 0.000 1.139 216 K N -0.353 119.962 120.400 -0.142 0.000 2.103 216 K HA -0.043 4.517 4.320 0.400 0.000 0.207 216 K C -1.215 175.433 176.600 0.080 0.000 1.048 216 K CA 0.995 57.191 56.287 -0.153 0.000 0.930 216 K CB -1.658 30.429 32.500 -0.690 0.000 0.716 216 K HN 0.450 nan 8.250 nan 0.000 0.444 217 P HA -0.045 nan 4.420 nan 0.000 0.263 217 P C -1.166 176.218 177.300 0.140 0.000 1.195 217 P CA 0.345 63.447 63.100 0.003 0.000 0.762 217 P CB 1.254 32.907 31.700 -0.078 0.000 0.799 218 V N 4.840 124.840 119.914 0.144 0.000 3.204 218 V HA 0.688 5.048 4.120 0.400 0.000 0.298 218 V C -2.143 174.015 176.094 0.106 0.000 1.328 218 V CA -0.713 61.627 62.300 0.066 0.000 1.035 218 V CB 2.132 33.712 31.823 -0.405 0.000 1.095 218 V HN 0.587 nan 8.190 nan 0.000 0.442 219 W N 4.776 125.986 121.300 -0.149 0.000 2.739 219 W HA 0.811 5.712 4.660 0.400 0.000 0.331 219 W C -1.802 174.595 176.519 -0.203 0.000 1.049 219 W CA -0.426 56.833 57.345 -0.143 0.000 1.234 219 W CB 1.990 31.386 29.460 -0.107 0.000 1.404 219 W HN 0.494 nan 8.180 nan 0.000 0.477 220 V N 7.626 127.126 119.914 -0.690 0.000 2.623 220 V HA 0.603 4.963 4.120 0.400 0.000 0.304 220 V C -0.798 174.690 176.094 -1.010 0.000 1.054 220 V CA -0.749 61.114 62.300 -0.727 0.000 0.882 220 V CB 1.422 32.911 31.823 -0.557 0.000 1.002 220 V HN 0.616 nan 8.190 nan 0.000 0.424 221 M N 4.397 123.386 119.600 -1.019 0.000 2.421 221 M HA 0.608 5.329 4.480 0.400 0.000 0.287 221 M C -2.160 173.799 176.300 -0.568 0.000 1.183 221 M CA -0.348 54.453 55.300 -0.832 0.000 0.916 221 M CB 2.237 34.126 32.600 -1.184 0.000 1.701 221 M HN 0.563 nan 8.290 nan 0.000 0.470 222 W N 5.459 126.593 121.300 -0.277 0.000 2.287 222 W HA 0.561 5.461 4.660 0.400 0.000 0.313 222 W C -0.557 175.896 176.519 -0.111 0.000 1.267 222 W CA -0.279 56.965 57.345 -0.168 0.000 1.201 222 W CB 0.818 30.190 29.460 -0.145 0.000 1.196 222 W HN 0.326 nan 8.180 nan 0.000 0.536 223 M N 3.306 123.003 119.600 0.163 0.000 2.530 223 M HA 0.397 5.117 4.480 0.400 0.000 0.307 223 M C -0.663 175.730 176.300 0.155 0.000 1.161 223 M CA -1.304 54.069 55.300 0.122 0.000 0.903 223 M CB 2.249 34.891 32.600 0.071 0.000 1.711 223 M HN 0.420 nan 8.290 nan 0.000 0.451 224 R N 0.520 121.094 120.500 0.123 0.000 2.371 224 R HA 0.550 5.130 4.340 0.400 0.000 0.312 224 R C 0.565 176.932 176.300 0.111 0.000 0.980 224 R CA 0.652 56.825 56.100 0.122 0.000 0.867 224 R CB 0.601 30.954 30.300 0.089 0.000 1.163 224 R HN 0.971 nan 8.270 nan 0.000 0.492 225 G N 3.505 112.385 108.800 0.135 0.000 2.556 225 G HA2 -0.368 3.832 3.960 0.400 0.000 0.283 225 G HA3 -0.368 3.832 3.960 0.400 0.000 0.283 225 G C 0.250 175.211 174.900 0.102 0.000 1.177 225 G CA 0.428 45.599 45.100 0.119 0.000 0.978 225 G HN 0.643 nan 8.290 nan 0.000 0.554 226 D N 1.273 121.722 120.400 0.082 0.000 2.317 226 D HA 0.076 4.956 4.640 0.400 0.000 0.211 226 D C 1.470 177.815 176.300 0.076 0.000 0.966 226 D CA 0.981 55.024 54.000 0.071 0.000 0.876 226 D CB 0.121 40.952 40.800 0.052 0.000 0.927 226 D HN 0.521 nan 8.370 nan 0.000 0.519 227 Q N 1.403 121.249 119.800 0.077 0.000 2.274 227 Q HA 0.105 4.685 4.340 0.400 0.000 0.256 227 Q C -0.563 175.493 176.000 0.093 0.000 0.927 227 Q CA -0.303 55.545 55.803 0.076 0.000 0.939 227 Q CB 0.852 29.626 28.738 0.059 0.000 1.201 227 Q HN 0.092 nan 8.270 nan 0.000 0.426 228 E N 3.172 123.437 120.200 0.109 0.000 2.376 228 E HA 0.004 4.595 4.350 0.400 0.000 0.266 228 E C -0.608 176.038 176.600 0.077 0.000 1.009 228 E CA -0.161 56.308 56.400 0.116 0.000 0.902 228 E CB 0.680 30.473 29.700 0.154 0.000 0.972 228 E HN 0.426 nan 8.360 nan 0.000 0.439 229 Q N 2.867 122.710 119.800 0.072 0.000 2.296 229 Q HA 0.007 4.587 4.340 0.400 0.000 0.263 229 Q C 0.305 176.323 176.000 0.030 0.000 1.026 229 Q CA 0.111 55.945 55.803 0.051 0.000 0.912 229 Q CB 1.036 29.814 28.738 0.066 0.000 1.198 229 Q HN 0.503 nan 8.270 nan 0.000 0.407 230 Q N 1.265 121.076 119.800 0.019 0.000 2.297 230 Q HA -0.009 4.571 4.340 0.400 0.000 0.204 230 Q C 1.779 177.781 176.000 0.003 0.000 0.962 230 Q CA 1.267 57.078 55.803 0.013 0.000 0.879 230 Q CB -0.059 28.688 28.738 0.014 0.000 0.947 230 Q HN 0.866 nan 8.270 nan 0.000 0.462 231 G N 0.133 108.928 108.800 -0.008 0.000 2.625 231 G HA2 -0.119 4.081 3.960 0.400 0.000 0.214 231 G HA3 -0.119 4.081 3.960 0.400 0.000 0.214 231 G C 0.209 175.108 174.900 -0.003 0.000 1.132 231 G CA 0.113 45.202 45.100 -0.018 0.000 0.782 231 G HN 0.216 nan 8.290 nan 0.000 0.538 232 T N 1.632 116.193 114.554 0.012 0.000 2.822 232 T HA 0.004 4.594 4.350 0.400 0.000 0.288 232 T C -0.192 174.528 174.700 0.033 0.000 0.991 232 T CA 0.288 62.413 62.100 0.041 0.000 1.176 232 T CB 0.242 69.121 68.868 0.018 0.000 0.951 232 T HN 0.283 nan 8.240 nan 0.000 0.526 233 H N 4.130 123.173 119.070 -0.045 0.000 2.504 233 H HA 0.289 5.085 4.556 0.400 0.000 0.322 233 H C 0.163 175.444 175.328 -0.079 0.000 1.055 233 H CA -0.767 55.246 56.048 -0.059 0.000 1.231 233 H CB 0.637 30.365 29.762 -0.055 0.000 1.417 233 H HN 0.483 nan 8.280 nan 0.000 0.472 234 R N 3.229 123.480 120.500 -0.414 0.000 2.298 234 R HA 0.225 4.805 4.340 0.400 0.000 0.310 234 R C 0.161 176.260 176.300 -0.336 0.000 1.068 234 R CA -0.214 55.683 56.100 -0.338 0.000 0.957 234 R CB 0.646 30.758 30.300 -0.315 0.000 1.003 234 R HN 0.790 nan 8.270 nan 0.000 0.454 235 G N 2.232 110.935 108.800 -0.161 0.000 2.494 235 G HA2 0.042 4.243 3.960 0.400 0.000 0.270 235 G HA3 0.042 4.243 3.960 0.400 0.000 0.270 235 G C -0.556 174.300 174.900 -0.074 0.000 1.423 235 G CA -0.510 44.571 45.100 -0.032 0.000 1.055 235 G HN 0.583 nan 8.290 nan 0.000 0.536 236 D N -0.718 119.695 120.400 0.023 0.000 2.329 236 D HA 0.291 5.171 4.640 0.400 0.000 0.246 236 D C -0.459 175.883 176.300 0.070 0.000 1.111 236 D CA 0.139 54.189 54.000 0.082 0.000 0.941 236 D CB 1.073 41.951 40.800 0.130 0.000 1.169 236 D HN 0.054 nan 8.370 nan 0.000 0.441 237 F N 0.652 120.639 119.950 0.061 0.000 2.438 237 F HA 0.235 5.002 4.527 0.400 0.000 0.356 237 F C 0.507 176.493 175.800 0.310 0.000 1.099 237 F CA -0.259 57.813 58.000 0.120 0.000 1.185 237 F CB 0.503 39.363 39.000 -0.233 0.000 1.115 237 F HN -0.101 nan 8.300 nan 0.000 0.526 238 L N 6.114 127.685 121.223 0.580 0.000 2.346 238 L HA 0.499 5.079 4.340 0.400 0.000 0.276 238 L C -2.383 174.750 176.870 0.438 0.000 1.006 238 L CA -2.230 52.870 54.840 0.433 0.000 0.817 238 L CB 2.206 44.396 42.059 0.219 0.000 1.272 238 L HN 0.329 nan 8.230 nan 0.000 0.421 239 P HA 0.200 nan 4.420 nan 0.000 0.282 239 P C -1.183 176.050 177.300 -0.112 0.000 1.249 239 P CA -0.541 62.422 63.100 -0.228 0.000 0.806 239 P CB 1.208 32.705 31.700 -0.338 0.000 0.984 240 N N 0.610 119.215 118.700 -0.159 0.000 2.447 240 N HA 0.299 5.279 4.740 0.400 0.000 0.271 240 N C 0.991 176.443 175.510 -0.096 0.000 1.226 240 N CA -0.510 52.500 53.050 -0.066 0.000 0.980 240 N CB 0.591 39.067 38.487 -0.018 0.000 1.206 240 N HN 0.376 nan 8.380 nan 0.000 0.558 241 A N -0.214 122.577 122.820 -0.048 0.000 2.278 241 A HA -0.011 4.549 4.320 0.400 0.000 0.212 241 A C 0.142 177.696 177.584 -0.049 0.000 1.213 241 A CA 0.352 52.364 52.037 -0.042 0.000 0.840 241 A CB -0.320 18.668 19.000 -0.021 0.000 0.866 241 A HN 0.631 nan 8.150 nan 0.000 0.489 242 D N -0.951 119.412 120.400 -0.061 0.000 2.788 242 D HA 0.150 5.030 4.640 0.400 0.000 0.289 242 D C -0.240 176.003 176.300 -0.095 0.000 1.340 242 D CA -0.286 53.678 54.000 -0.060 0.000 0.831 242 D CB -0.963 39.817 40.800 -0.033 0.000 1.103 242 D HN 0.371 nan 8.370 nan 0.000 0.476 243 E N -0.305 119.814 120.200 -0.134 0.000 2.320 243 E HA -0.178 4.412 4.350 0.400 0.000 0.234 243 E C -0.447 176.041 176.600 -0.188 0.000 1.183 243 E CA 0.987 57.278 56.400 -0.183 0.000 0.713 243 E CB -2.036 27.561 29.700 -0.172 0.000 1.226 243 E HN 0.718 nan 8.360 nan 0.000 0.382 244 T N -3.750 110.678 114.554 -0.211 0.000 2.838 244 T HA 0.692 5.282 4.350 0.400 0.000 0.292 244 T C -0.752 173.711 174.700 -0.396 0.000 1.113 244 T CA -0.959 61.061 62.100 -0.135 0.000 1.008 244 T CB 1.459 70.321 68.868 -0.009 0.000 1.259 244 T HN 0.237 nan 8.240 nan 0.000 0.520 245 W N -0.291 120.822 121.300 -0.311 0.000 2.719 245 W HA 0.707 5.606 4.660 0.399 0.000 0.352 245 W C -1.075 175.172 176.519 -0.453 0.000 1.085 245 W CA -1.025 56.040 57.345 -0.468 0.000 1.187 245 W CB 1.629 30.584 29.460 -0.841 0.000 1.417 245 W HN 0.822 nan 8.180 nan 0.000 0.557 246 Y N 2.772 123.134 120.300 0.103 0.000 2.425 246 Y HA 0.709 5.499 4.550 0.401 0.000 0.344 246 Y C -1.532 174.481 175.900 0.188 0.000 0.969 246 Y CA -1.309 56.890 58.100 0.164 0.000 1.052 246 Y CB 1.276 39.827 38.460 0.152 0.000 1.215 246 Y HN 0.350 nan 8.280 nan 0.000 0.451 247 L N 6.179 127.367 121.223 -0.057 0.000 2.472 247 L HA 0.449 5.029 4.340 0.400 0.000 0.260 247 L C -1.735 174.907 176.870 -0.380 0.000 0.963 247 L CA -0.388 54.340 54.840 -0.187 0.000 0.829 247 L CB 2.327 44.168 42.059 -0.364 0.000 1.348 247 L HN 0.766 nan 8.230 nan 0.000 0.408 248 Q N 3.670 123.328 119.800 -0.237 0.000 2.387 248 Q HA 0.953 5.533 4.340 0.400 0.000 0.273 248 Q C -1.493 174.360 176.000 -0.245 0.000 1.089 248 Q CA -1.032 54.579 55.803 -0.319 0.000 0.824 248 Q CB 2.508 31.061 28.738 -0.308 0.000 1.367 248 Q HN 0.830 nan 8.270 nan 0.000 0.443 249 A N 1.300 123.977 122.820 -0.238 0.000 2.355 249 A HA 0.756 5.317 4.320 0.400 0.000 0.317 249 A C -0.511 177.138 177.584 0.109 0.000 1.094 249 A CA -0.466 51.504 52.037 -0.113 0.000 0.764 249 A CB 1.758 20.627 19.000 -0.217 0.000 1.230 249 A HN 0.825 nan 8.150 nan 0.000 0.448 250 T N -0.599 114.032 114.554 0.129 0.000 2.907 250 T HA 0.724 5.314 4.350 0.400 0.000 0.292 250 T C -0.994 173.670 174.700 -0.059 0.000 1.043 250 T CA -0.660 61.479 62.100 0.064 0.000 1.003 250 T CB 1.409 70.266 68.868 -0.018 0.000 1.084 250 T HN 1.229 nan 8.240 nan 0.000 0.483 251 L N 1.531 122.535 121.223 -0.365 0.000 2.470 251 L HA 0.586 5.166 4.340 0.400 0.000 0.268 251 L C -1.782 174.829 176.870 -0.432 0.000 0.964 251 L CA -0.389 54.179 54.840 -0.452 0.000 0.839 251 L CB 2.037 43.621 42.059 -0.791 0.000 1.276 251 L HN 0.682 nan 8.230 nan 0.000 0.403 252 D N 3.899 124.130 120.400 -0.282 0.000 2.312 252 D HA 0.527 5.407 4.640 0.400 0.000 0.252 252 D C -0.404 175.742 176.300 -0.256 0.000 1.150 252 D CA 0.404 54.257 54.000 -0.246 0.000 0.870 252 D CB 1.601 42.300 40.800 -0.168 0.000 1.153 252 D HN 0.432 nan 8.370 nan 0.000 0.457 253 V N -0.550 119.201 119.914 -0.272 0.000 2.841 253 V HA 0.448 4.809 4.120 0.400 0.000 0.310 253 V C -0.231 175.745 176.094 -0.196 0.000 1.090 253 V CA -1.087 61.059 62.300 -0.256 0.000 0.930 253 V CB 2.112 33.721 31.823 -0.357 0.000 1.014 253 V HN 0.422 nan 8.190 nan 0.000 0.425 254 E N 2.727 122.838 120.200 -0.147 0.000 2.324 254 E HA 0.538 5.128 4.350 0.400 0.000 0.271 254 E C 0.543 177.076 176.600 -0.112 0.000 1.028 254 E CA 0.132 56.467 56.400 -0.109 0.000 0.890 254 E CB 1.373 31.025 29.700 -0.080 0.000 1.004 254 E HN 1.172 nan 8.360 nan 0.000 0.431 255 A N 3.385 126.148 122.820 -0.095 0.000 2.366 255 A HA 0.497 5.057 4.320 0.400 0.000 0.250 255 A C 1.208 178.763 177.584 -0.047 0.000 1.099 255 A CA 0.446 52.434 52.037 -0.081 0.000 0.794 255 A CB -0.048 18.919 19.000 -0.055 0.000 1.056 255 A HN 0.988 nan 8.150 nan 0.000 0.499 256 G N -0.583 108.204 108.800 -0.021 0.000 4.766 256 G HA2 -0.371 3.829 3.960 0.400 0.000 0.314 256 G HA3 -0.371 3.829 3.960 0.400 0.000 0.314 256 G C 0.855 175.748 174.900 -0.011 0.000 1.427 256 G CA 0.777 45.878 45.100 0.001 0.000 1.024 256 G HN 1.028 nan 8.290 nan 0.000 0.754 257 E N 1.115 121.296 120.200 -0.031 0.000 2.659 257 E HA -0.339 4.251 4.350 0.400 0.000 0.272 257 E C 1.820 178.366 176.600 -0.090 0.000 1.307 257 E CA 1.715 58.083 56.400 -0.054 0.000 0.964 257 E CB -0.160 29.493 29.700 -0.078 0.000 0.813 257 E HN 0.695 nan 8.360 nan 0.000 0.488 258 E N -0.391 119.748 120.200 -0.102 0.000 2.285 258 E HA 0.057 4.647 4.350 0.400 0.000 0.194 258 E C 0.396 177.000 176.600 0.006 0.000 0.997 258 E CA 0.591 56.866 56.400 -0.209 0.000 0.845 258 E CB 0.158 29.621 29.700 -0.395 0.000 0.782 258 E HN 0.293 nan 8.360 nan 0.000 0.491 259 A N 0.007 122.883 122.820 0.094 0.000 2.477 259 A HA 0.457 5.018 4.320 0.400 0.000 0.246 259 A C 1.366 179.033 177.584 0.139 0.000 1.078 259 A CA 0.629 52.763 52.037 0.161 0.000 0.770 259 A CB -0.264 18.805 19.000 0.115 0.000 1.011 259 A HN 0.369 nan 8.150 nan 0.000 0.494 260 G N 1.030 109.945 108.800 0.193 0.000 2.194 260 G HA2 -0.187 4.013 3.960 0.400 0.000 0.236 260 G HA3 -0.187 4.013 3.960 0.400 0.000 0.236 260 G C 0.089 175.131 174.900 0.237 0.000 0.987 260 G CA 0.267 45.479 45.100 0.187 0.000 0.635 260 G HN 0.775 nan 8.290 nan 0.000 0.520 261 L N 0.867 122.247 121.223 0.261 0.000 2.399 261 L HA 0.764 5.344 4.340 0.400 0.000 0.266 261 L C 0.615 177.745 176.870 0.434 0.000 1.114 261 L CA -0.071 54.958 54.840 0.315 0.000 0.804 261 L CB 1.685 43.884 42.059 0.232 0.000 1.146 261 L HN 0.493 nan 8.230 nan 0.000 0.451 262 A N 1.322 124.346 122.820 0.339 0.000 2.572 262 A HA 0.543 5.103 4.320 0.400 0.000 0.295 262 A C -1.405 176.046 177.584 -0.222 0.000 1.072 262 A CA -0.515 51.540 52.037 0.029 0.000 0.691 262 A CB 1.606 20.437 19.000 -0.281 0.000 1.291 262 A HN 0.735 nan 8.150 nan 0.000 0.404 263 c N 1.393 119.633 118.600 -0.601 0.000 2.330 263 c HA 0.821 5.631 4.570 0.400 0.000 0.344 263 c C 0.303 174.086 174.090 -0.512 0.000 1.273 263 c CA -0.359 55.426 56.329 -0.906 0.000 1.879 263 c CB 0.069 41.913 42.510 -1.111 0.000 2.376 263 c HN 0.895 nan 8.230 nan 0.000 0.534 264 R N 4.167 124.411 120.500 -0.426 0.000 2.494 264 R HA 0.764 5.344 4.340 0.400 0.000 0.305 264 R C -1.710 174.488 176.300 -0.169 0.000 0.959 264 R CA -0.409 55.572 56.100 -0.198 0.000 0.864 264 R CB 1.545 31.857 30.300 0.020 0.000 1.159 264 R HN 0.655 nan 8.270 nan 0.000 0.446 265 V N 4.542 124.410 119.914 -0.076 0.000 2.487 265 V HA 0.408 4.768 4.120 0.400 0.000 0.298 265 V C -0.535 175.610 176.094 0.085 0.000 1.028 265 V CA -0.810 61.460 62.300 -0.050 0.000 0.860 265 V CB 1.824 33.560 31.823 -0.144 0.000 0.991 265 V HN 0.717 nan 8.190 nan 0.000 0.427 266 K N 3.800 124.321 120.400 0.202 0.000 2.292 266 K HA 0.609 5.169 4.320 0.400 0.000 0.257 266 K C -1.072 175.610 176.600 0.136 0.000 0.940 266 K CA -0.700 55.672 56.287 0.142 0.000 0.811 266 K CB 1.441 34.001 32.500 0.100 0.000 1.120 266 K HN 0.813 nan 8.250 nan 0.000 0.428 267 H N 0.607 119.667 119.070 -0.016 0.000 3.046 267 H HA 0.036 4.833 4.556 0.400 0.000 0.363 267 H C 0.527 175.863 175.328 0.013 0.000 1.203 267 H CA -0.198 55.840 56.048 -0.017 0.000 1.169 267 H CB 2.005 31.747 29.762 -0.034 0.000 1.851 267 H HN 0.697 nan 8.280 nan 0.000 0.546 268 S N 1.891 117.256 115.700 -0.558 0.000 2.402 268 S HA -0.237 4.474 4.470 0.400 0.000 0.233 268 S C 1.836 176.401 174.600 -0.057 0.000 1.030 268 S CA 1.693 59.732 58.200 -0.268 0.000 1.003 268 S CB -0.484 62.544 63.200 -0.286 0.000 0.813 268 S HN 0.585 nan 8.310 nan 0.000 0.477 269 S N 1.591 117.368 115.700 0.128 0.000 2.515 269 S HA 0.197 4.907 4.470 0.400 0.000 0.231 269 S C 1.556 176.254 174.600 0.164 0.000 0.987 269 S CA 0.412 58.748 58.200 0.227 0.000 0.936 269 S CB -0.683 62.749 63.200 0.386 0.000 0.766 269 S HN 0.562 nan 8.310 nan 0.000 0.528 270 L N 0.902 122.212 121.223 0.146 0.000 2.567 270 L HA 0.318 4.899 4.340 0.400 0.000 0.225 270 L C 1.801 178.704 176.870 0.055 0.000 1.119 270 L CA 0.239 55.139 54.840 0.099 0.000 0.871 270 L CB -1.089 41.027 42.059 0.095 0.000 1.036 270 L HN 0.612 nan 8.230 nan 0.000 0.459 271 G N 0.726 109.548 108.800 0.037 0.000 2.509 271 G HA2 -0.304 3.896 3.960 0.400 0.000 0.259 271 G HA3 -0.304 3.896 3.960 0.400 0.000 0.259 271 G C 0.615 175.514 174.900 -0.001 0.000 1.169 271 G CA -0.165 44.943 45.100 0.014 0.000 0.953 271 G HN 0.329 nan 8.290 nan 0.000 0.563 272 G N -0.190 108.606 108.800 -0.006 0.000 3.502 272 G HA2 0.453 4.653 3.960 0.400 0.000 0.267 272 G HA3 0.453 4.653 3.960 0.400 0.000 0.267 272 G C 0.566 175.463 174.900 -0.005 0.000 1.090 272 G CA 0.621 45.711 45.100 -0.018 0.000 0.795 272 G HN 0.622 nan 8.290 nan 0.000 0.535 273 Q N 2.033 121.839 119.800 0.010 0.000 2.835 273 Q HA 0.148 4.728 4.340 0.400 0.000 0.235 273 Q C -0.736 175.278 176.000 0.023 0.000 1.313 273 Q CA -0.511 55.303 55.803 0.018 0.000 1.053 273 Q CB 0.684 29.438 28.738 0.026 0.000 1.443 273 Q HN 0.245 nan 8.270 nan 0.000 0.576 274 D N 1.363 121.771 120.400 0.014 0.000 2.378 274 D HA 0.070 4.950 4.640 0.400 0.000 0.238 274 D C 0.282 176.587 176.300 0.008 0.000 1.180 274 D CA 0.306 54.316 54.000 0.017 0.000 0.895 274 D CB 0.994 41.805 40.800 0.017 0.000 1.192 274 D HN 0.341 nan 8.370 nan 0.000 0.438 275 I N 1.272 121.839 120.570 -0.005 0.000 2.428 275 I HA 0.200 4.610 4.170 0.400 0.000 0.289 275 I C 0.155 176.224 176.117 -0.079 0.000 1.019 275 I CA -0.231 61.052 61.300 -0.029 0.000 1.351 275 I CB 0.592 38.569 38.000 -0.037 0.000 1.412 275 I HN 0.039 nan 8.210 nan 0.000 0.513 276 I N 7.531 128.039 120.570 -0.104 0.000 2.439 276 I HA 0.343 4.753 4.170 0.400 0.000 0.283 276 I C -0.748 175.192 176.117 -0.294 0.000 1.023 276 I CA -0.369 60.785 61.300 -0.242 0.000 1.100 276 I CB 1.364 39.210 38.000 -0.257 0.000 1.238 276 I HN 0.308 nan 8.210 nan 0.000 0.445 277 L N 6.899 127.927 121.223 -0.325 0.000 2.298 277 L HA 0.464 5.044 4.340 0.400 0.000 0.284 277 L C -1.053 175.698 176.870 -0.197 0.000 1.013 277 L CA -0.767 53.960 54.840 -0.189 0.000 0.824 277 L CB 1.147 43.150 42.059 -0.093 0.000 1.221 277 L HN 0.440 nan 8.230 nan 0.000 0.418 278 Y N 1.788 122.141 120.300 0.088 0.000 2.316 278 Y HA 0.108 4.899 4.550 0.401 0.000 0.331 278 Y C 0.230 176.263 175.900 0.222 0.000 1.083 278 Y CA -0.283 57.913 58.100 0.159 0.000 1.206 278 Y CB 0.929 39.459 38.460 0.116 0.000 1.195 278 Y HN 0.545 nan 8.280 nan 0.000 0.497 279 W N 4.444 125.924 121.300 0.301 0.000 2.308 279 W HA 0.353 5.253 4.660 0.400 0.000 0.324 279 W C 0.463 177.097 176.519 0.193 0.000 1.387 279 W CA 0.996 58.493 57.345 0.253 0.000 1.250 279 W CB 0.670 30.283 29.460 0.256 0.000 1.257 279 W HN 0.832 nan 8.180 nan 0.000 0.554 280 G N 2.977 111.590 108.800 -0.312 0.000 2.183 280 G HA2 -0.160 4.041 3.960 0.400 0.000 0.168 280 G HA3 -0.160 4.041 3.960 0.400 0.000 0.168 280 G C -0.269 174.581 174.900 -0.084 0.000 1.008 280 G CA 0.089 45.104 45.100 -0.142 0.000 0.677 280 G HN 1.134 nan 8.290 nan 0.000 0.498 281 S N 0.000 115.653 115.700 -0.079 0.000 2.498 281 S HA 0.000 4.710 4.470 0.400 0.000 0.327 281 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 281 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517