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 2wpw_1_A DATA FIRST_RESID 4 DATA SEQUENCE TAGELEFVPL AANDDETVGQ WLDLXALAAE TGPRAAPPCN VDXVGSLRFA DATA SEQUENCE PPATALDDWV VRSGGRVVGA LRLALPDGAP TARVDQLLVH PGRRRRGIGR DATA SEQUENCE ALWAHARELA RKHDRTTLTA TVVESLPSGP AQDPGPAAFA AAXGAHRSDI DATA SEQUENCE PAGTHQWLDL DRHDPLADGV PAVPAGYSLV TWGTITPDEY AVPVSELELX DATA SEQUENCE XXXXXXXRAA QEVRTSYARQ FETXRVGRGR RAYHTGAVHD ATGALAGYTS DATA SEQUENCE VSKTTGNPAY ALQGXTVVHR EHRGHALGTL LKLANLEYVL RHEPEVRLVE DATA SEQUENCE TANAEDNHPX IAVNAALGFE PYDRWVFWTA EAGPSD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.729 174.700 0.049 0.000 1.109 4 T CA 0.000 62.125 62.100 0.042 0.000 1.349 4 T CB 0.000 68.890 68.868 0.037 0.000 0.612 5 A N 1.318 124.165 122.820 0.044 0.000 2.409 5 A HA 0.665 4.983 4.320 -0.003 0.000 0.246 5 A C 1.664 179.268 177.584 0.034 0.000 1.099 5 A CA 1.127 53.193 52.037 0.048 0.000 0.789 5 A CB -0.851 18.175 19.000 0.043 0.000 1.053 5 A HN 2.232 nan 8.150 nan 0.000 0.503 6 G N -0.833 107.985 108.800 0.030 0.000 2.698 6 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.200 6 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.200 6 G C 1.157 176.063 174.900 0.009 0.000 2.083 6 G CA 0.766 45.876 45.100 0.017 0.000 1.629 6 G HN 0.806 nan 8.290 nan 0.000 0.565 7 E N 0.474 120.678 120.200 0.007 0.000 2.023 7 E HA 0.039 4.387 4.350 -0.003 0.000 0.196 7 E C 0.624 177.209 176.600 -0.025 0.000 1.003 7 E CA 0.980 57.376 56.400 -0.007 0.000 0.809 7 E CB -0.127 29.571 29.700 -0.004 0.000 0.755 7 E HN 0.479 nan 8.360 nan 0.000 0.449 8 L N 0.929 122.137 121.223 -0.025 0.000 2.317 8 L HA 0.353 4.691 4.340 -0.003 0.000 0.281 8 L C -0.190 176.629 176.870 -0.086 0.000 1.024 8 L CA -0.388 54.395 54.840 -0.096 0.000 0.810 8 L CB 1.771 43.736 42.059 -0.157 0.000 1.240 8 L HN 0.018 nan 8.230 nan 0.000 0.427 9 E N 2.482 122.591 120.200 -0.150 0.000 2.145 9 E HA 0.365 4.713 4.350 -0.003 0.000 0.270 9 E C -1.462 175.029 176.600 -0.181 0.000 0.906 9 E CA -0.732 55.622 56.400 -0.077 0.000 0.761 9 E CB 1.067 30.755 29.700 -0.020 0.000 1.116 9 E HN 0.321 nan 8.360 nan 0.000 0.408 10 F N 3.489 123.442 119.950 0.005 0.000 2.424 10 F HA 0.260 4.785 4.527 -0.003 0.000 0.356 10 F C 0.004 175.971 175.800 0.278 0.000 1.110 10 F CA -0.322 57.716 58.000 0.064 0.000 1.161 10 F CB 1.092 39.948 39.000 -0.240 0.000 1.115 10 F HN 0.125 nan 8.300 nan 0.000 0.507 11 V N 5.571 125.712 119.914 0.379 0.000 2.709 11 V HA 0.389 4.507 4.120 -0.003 0.000 0.308 11 V C -2.301 173.761 176.094 -0.052 0.000 1.062 11 V CA -2.371 60.026 62.300 0.162 0.000 0.901 11 V CB 2.296 34.134 31.823 0.025 0.000 1.003 11 V HN 0.440 nan 8.190 nan 0.000 0.425 12 P HA 0.137 nan 4.420 nan 0.000 0.268 12 P C -0.816 176.185 177.300 -0.499 0.000 1.204 12 P CA -0.213 62.309 63.100 -0.963 0.000 0.768 12 P CB 0.484 31.671 31.700 -0.855 0.000 0.842 13 L N 3.874 124.807 121.223 -0.483 0.000 2.261 13 L HA 0.586 4.924 4.340 -0.003 0.000 0.289 13 L C -0.449 176.210 176.870 -0.351 0.000 1.059 13 L CA -0.331 54.271 54.840 -0.396 0.000 0.816 13 L CB -0.443 41.302 42.059 -0.523 0.000 1.191 13 L HN 0.350 nan 8.230 nan 0.000 0.431 14 A N 4.206 126.867 122.820 -0.265 0.000 2.342 14 A HA 0.743 5.061 4.320 -0.003 0.000 0.323 14 A C 0.889 178.381 177.584 -0.153 0.000 1.125 14 A CA -0.077 51.838 52.037 -0.203 0.000 0.785 14 A CB 1.337 20.235 19.000 -0.169 0.000 1.221 14 A HN 1.036 nan 8.150 nan 0.000 0.463 15 A N 2.193 124.935 122.820 -0.130 0.000 1.978 15 A HA -0.150 4.168 4.320 -0.003 0.000 0.220 15 A C 1.439 178.993 177.584 -0.050 0.000 1.170 15 A CA 1.949 53.938 52.037 -0.081 0.000 0.636 15 A CB -0.563 18.390 19.000 -0.079 0.000 0.810 15 A HN 1.089 nan 8.150 nan 0.000 0.448 16 N N -0.255 118.408 118.700 -0.061 0.000 2.362 16 N HA 0.027 4.765 4.740 -0.003 0.000 0.211 16 N C -0.674 174.814 175.510 -0.036 0.000 1.170 16 N CA 0.377 53.402 53.050 -0.041 0.000 0.828 16 N CB -0.062 38.398 38.487 -0.046 0.000 1.034 16 N HN 0.251 nan 8.380 nan 0.000 0.475 17 D N 0.280 120.656 120.400 -0.040 0.000 2.460 17 D HA 0.169 4.807 4.640 -0.003 0.000 0.268 17 D C -0.103 176.193 176.300 -0.007 0.000 1.153 17 D CA -0.453 53.527 54.000 -0.033 0.000 0.929 17 D CB 0.671 41.437 40.800 -0.057 0.000 1.015 17 D HN -0.130 nan 8.370 nan 0.000 0.502 18 D N 1.731 122.135 120.400 0.006 0.000 2.116 18 D HA -0.209 4.429 4.640 -0.003 0.000 0.193 18 D C 1.471 177.793 176.300 0.036 0.000 0.998 18 D CA 1.034 55.050 54.000 0.026 0.000 0.836 18 D CB 0.258 41.070 40.800 0.020 0.000 0.951 18 D HN 0.636 nan 8.370 nan 0.000 0.449 19 E N -0.187 120.028 120.200 0.024 0.000 2.017 19 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 19 E C 1.883 178.512 176.600 0.047 0.000 0.997 19 E CA 1.598 58.016 56.400 0.031 0.000 0.804 19 E CB 0.099 29.810 29.700 0.019 0.000 0.757 19 E HN 0.157 nan 8.360 nan 0.000 0.448 20 T N 0.843 115.416 114.554 0.033 0.000 2.652 20 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 20 T C 2.007 176.773 174.700 0.109 0.000 1.039 20 T CA 1.537 63.663 62.100 0.043 0.000 1.153 20 T CB -0.445 68.415 68.868 -0.013 0.000 0.863 20 T HN 0.023 nan 8.240 nan 0.000 0.428 21 V N 1.569 121.543 119.914 0.100 0.000 2.317 21 V HA -0.215 3.903 4.120 -0.003 0.000 0.251 21 V C 2.849 179.114 176.094 0.284 0.000 1.065 21 V CA 2.112 64.547 62.300 0.224 0.000 1.049 21 V CB -1.471 30.444 31.823 0.153 0.000 0.651 21 V HN 0.648 nan 8.190 nan 0.000 0.450 22 G N -1.317 107.577 108.800 0.157 0.000 2.421 22 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.216 22 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.216 22 G C 1.478 176.444 174.900 0.110 0.000 1.171 22 G CA 0.784 45.950 45.100 0.110 0.000 0.775 22 G HN 0.559 nan 8.290 nan 0.000 0.543 23 Q N -1.247 118.628 119.800 0.125 0.000 2.224 23 Q HA -0.114 4.224 4.340 -0.003 0.000 0.203 23 Q C 2.159 178.264 176.000 0.175 0.000 0.970 23 Q CA 1.116 56.992 55.803 0.120 0.000 0.865 23 Q CB -0.171 28.631 28.738 0.107 0.000 0.922 23 Q HN 0.719 nan 8.270 nan 0.000 0.445 24 W N 1.113 122.419 121.300 0.010 0.000 2.409 24 W HA -0.059 4.599 4.660 -0.003 0.000 0.299 24 W C 1.331 177.852 176.519 0.004 0.000 1.203 24 W CA 0.836 58.188 57.345 0.010 0.000 1.298 24 W CB -0.172 29.296 29.460 0.013 0.000 1.127 24 W HN -0.019 nan 8.180 nan 0.000 0.528 25 L N 0.655 121.804 121.223 -0.122 0.000 2.042 25 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 25 L C 2.244 178.989 176.870 -0.208 0.000 1.076 25 L CA 1.743 56.402 54.840 -0.302 0.000 0.749 25 L CB -0.957 41.027 42.059 -0.125 0.000 0.893 25 L HN -0.058 nan 8.230 nan 0.000 0.432 26 D N 0.022 120.367 120.400 -0.091 0.000 2.103 26 D HA -0.063 4.575 4.640 -0.003 0.000 0.199 26 D C 1.257 177.492 176.300 -0.109 0.000 0.978 26 D CA 0.409 54.363 54.000 -0.076 0.000 0.829 26 D CB -0.325 40.464 40.800 -0.019 0.000 0.981 26 D HN 0.019 nan 8.370 nan 0.000 0.464 30 L N 1.198 122.332 121.223 -0.148 0.000 2.005 30 L HA 0.228 4.566 4.340 -0.003 0.000 0.207 30 L C 2.624 179.401 176.870 -0.155 0.000 1.072 30 L CA 2.888 57.631 54.840 -0.162 0.000 0.744 30 L CB -0.751 41.162 42.059 -0.244 0.000 0.895 30 L HN 0.568 nan 8.230 nan 0.000 0.433 31 A N -0.319 122.400 122.820 -0.168 0.000 1.917 31 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 31 A C 2.429 179.959 177.584 -0.090 0.000 1.182 31 A CA 2.106 54.067 52.037 -0.127 0.000 0.633 31 A CB -1.308 17.623 19.000 -0.116 0.000 0.819 31 A HN 0.589 nan 8.150 nan 0.000 0.448 32 A N -0.278 122.487 122.820 -0.092 0.000 2.019 32 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 32 A C 1.833 179.385 177.584 -0.054 0.000 1.164 32 A CA 1.498 53.495 52.037 -0.067 0.000 0.644 32 A CB -0.519 18.433 19.000 -0.079 0.000 0.805 32 A HN 0.678 nan 8.150 nan 0.000 0.449 33 E N -0.408 119.754 120.200 -0.063 0.000 2.153 33 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 33 E C 1.186 177.766 176.600 -0.033 0.000 0.988 33 E CA 1.538 57.909 56.400 -0.048 0.000 0.811 33 E CB -0.269 29.400 29.700 -0.052 0.000 0.746 33 E HN 0.785 nan 8.360 nan 0.000 0.466 34 T N -2.095 112.439 114.554 -0.034 0.000 3.266 34 T HA 0.392 4.740 4.350 -0.003 0.000 0.278 34 T C 0.396 175.092 174.700 -0.007 0.000 1.010 34 T CA -0.259 61.830 62.100 -0.018 0.000 0.909 34 T CB 0.799 69.655 68.868 -0.020 0.000 1.122 34 T HN 0.074 nan 8.240 nan 0.000 0.536 35 G N 1.842 110.641 108.800 -0.003 0.000 2.702 35 G HA2 0.688 4.646 3.960 -0.003 0.000 0.254 35 G HA3 0.688 4.646 3.960 -0.003 0.000 0.254 35 G C -2.393 172.543 174.900 0.061 0.000 1.380 35 G CA -1.588 43.524 45.100 0.019 0.000 1.042 35 G HN 0.257 nan 8.290 nan 0.000 0.557 36 P HA 0.231 nan 4.420 nan 0.000 0.271 36 P C -0.114 177.287 177.300 0.169 0.000 1.238 36 P CA -0.431 62.781 63.100 0.187 0.000 0.794 36 P CB 0.320 32.172 31.700 0.254 0.000 0.959 37 R N 0.704 121.328 120.500 0.207 0.000 2.449 37 R HA 0.509 4.847 4.340 -0.003 0.000 0.296 37 R C -0.929 175.471 176.300 0.166 0.000 1.047 37 R CA 0.198 56.312 56.100 0.024 0.000 1.018 37 R CB -0.440 29.671 30.300 -0.316 0.000 0.962 37 R HN 0.523 nan 8.270 nan 0.000 0.428 38 A N 3.281 126.153 122.820 0.086 0.000 2.605 38 A HA 0.635 4.953 4.320 -0.003 0.000 0.294 38 A C -1.048 176.534 177.584 -0.003 0.000 1.062 38 A CA -0.552 51.636 52.037 0.252 0.000 0.682 38 A CB 1.062 20.189 19.000 0.213 0.000 1.278 38 A HN 1.042 nan 8.150 nan 0.000 0.410 39 A N 1.826 124.628 122.820 -0.030 0.000 2.540 39 A HA 0.559 4.877 4.320 -0.003 0.000 0.239 39 A C -2.247 175.134 177.584 -0.338 0.000 1.061 39 A CA -0.407 51.224 52.037 -0.676 0.000 0.758 39 A CB -0.871 17.901 19.000 -0.380 0.000 0.991 39 A HN 0.517 nan 8.150 nan 0.000 0.502 40 P HA 0.290 nan 4.420 nan 0.000 0.272 40 P C -2.477 174.732 177.300 -0.151 0.000 1.230 40 P CA -0.951 62.034 63.100 -0.192 0.000 0.788 40 P CB -0.259 31.343 31.700 -0.163 0.000 0.949 41 P HA -0.012 nan 4.420 nan 0.000 0.266 41 P C -0.422 176.814 177.300 -0.106 0.000 1.195 41 P CA -0.040 62.985 63.100 -0.125 0.000 0.768 41 P CB 0.171 31.764 31.700 -0.178 0.000 0.838 42 C N 3.987 123.242 119.300 -0.075 0.000 2.307 42 C HA 0.262 4.720 4.460 -0.003 0.000 0.340 42 C C 1.676 176.639 174.990 -0.046 0.000 1.275 42 C CA -0.424 58.567 59.018 -0.046 0.000 1.811 42 C CB -0.962 26.770 27.740 -0.014 0.000 2.372 42 C HN 0.484 nan 8.230 nan 0.000 0.531 43 N N 3.022 121.698 118.700 -0.039 0.000 2.270 43 N HA -0.089 4.649 4.740 -0.003 0.000 0.181 43 N C 1.716 177.237 175.510 0.019 0.000 1.016 43 N CA 1.121 54.153 53.050 -0.031 0.000 0.870 43 N CB -0.138 38.334 38.487 -0.026 0.000 0.979 43 N HN 0.677 nan 8.380 nan 0.000 0.431 44 V N 0.842 120.772 119.914 0.026 0.000 2.295 44 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 44 V C 1.175 177.308 176.094 0.064 0.000 1.049 44 V CA 1.096 63.425 62.300 0.048 0.000 1.024 44 V CB -0.604 31.240 31.823 0.036 0.000 0.648 44 V HN 0.270 nan 8.190 nan 0.000 0.447 48 G N 0.997 109.926 108.800 0.215 0.000 2.422 48 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.218 48 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.218 48 G C 1.576 176.655 174.900 0.299 0.000 1.140 48 G CA 1.533 46.805 45.100 0.286 0.000 0.775 48 G HN 0.775 nan 8.290 nan 0.000 0.545 49 S N 0.036 115.877 115.700 0.235 0.000 2.555 49 S HA 0.164 4.632 4.470 -0.003 0.000 0.230 49 S C 1.981 176.670 174.600 0.149 0.000 0.978 49 S CA 0.336 58.659 58.200 0.205 0.000 0.934 49 S CB -0.136 63.190 63.200 0.211 0.000 0.766 49 S HN 0.285 nan 8.310 nan 0.000 0.533 50 L N -0.033 121.265 121.223 0.126 0.000 2.529 50 L HA 0.291 4.629 4.340 -0.003 0.000 0.223 50 L C 2.642 179.478 176.870 -0.057 0.000 1.113 50 L CA 0.146 54.990 54.840 0.007 0.000 0.861 50 L CB -0.062 41.981 42.059 -0.026 0.000 1.012 50 L HN 0.261 nan 8.230 nan 0.000 0.461 51 R N -0.769 119.697 120.500 -0.057 0.000 2.287 51 R HA 0.197 4.535 4.340 -0.003 0.000 0.197 51 R C -0.315 175.640 176.300 -0.575 0.000 0.900 51 R CA 0.281 56.173 56.100 -0.346 0.000 1.052 51 R CB 0.505 30.532 30.300 -0.454 0.000 1.117 51 R HN 0.070 nan 8.270 nan 0.000 0.568 52 F N 1.364 121.308 119.950 -0.010 0.000 2.430 52 F HA 0.497 5.022 4.527 -0.003 0.000 0.362 52 F C 0.207 175.984 175.800 -0.038 0.000 1.103 52 F CA -1.073 56.912 58.000 -0.026 0.000 1.045 52 F CB 1.456 40.449 39.000 -0.012 0.000 1.276 52 F HN -0.084 nan 8.300 nan 0.000 0.444 53 A N 4.566 127.409 122.820 0.037 0.000 2.302 53 A HA 0.768 5.086 4.320 -0.003 0.000 0.285 53 A C -2.126 175.404 177.584 -0.090 0.000 1.105 53 A CA -1.488 50.539 52.037 -0.017 0.000 0.816 53 A CB 0.036 19.002 19.000 -0.056 0.000 1.067 53 A HN 0.460 nan 8.150 nan 0.000 0.489 54 P HA 0.207 nan 4.420 nan 0.000 0.270 54 P C -2.683 174.359 177.300 -0.430 0.000 1.227 54 P CA -0.875 61.975 63.100 -0.416 0.000 0.788 54 P CB -0.564 30.956 31.700 -0.300 0.000 0.926 55 P HA 0.065 nan 4.420 nan 0.000 0.271 55 P C -0.068 177.081 177.300 -0.252 0.000 1.218 55 P CA 0.329 63.132 63.100 -0.495 0.000 0.780 55 P CB 0.040 31.247 31.700 -0.823 0.000 0.901 56 A N 0.902 123.656 122.820 -0.109 0.000 2.687 56 A HA -0.123 4.195 4.320 -0.003 0.000 0.299 56 A C 0.115 177.691 177.584 -0.012 0.000 1.497 56 A CA 1.257 53.291 52.037 -0.005 0.000 0.751 56 A CB -2.648 16.423 19.000 0.119 0.000 1.048 56 A HN 0.573 nan 8.150 nan 0.000 0.464 57 T N -0.674 113.847 114.554 -0.054 0.000 3.172 57 T HA 0.646 4.994 4.350 -0.003 0.000 0.320 57 T C -0.228 174.434 174.700 -0.063 0.000 1.085 57 T CA 0.199 62.270 62.100 -0.049 0.000 1.052 57 T CB 1.632 70.469 68.868 -0.052 0.000 1.107 57 T HN 1.810 nan 8.240 nan 0.000 0.458 58 A N 3.646 126.423 122.820 -0.071 0.000 2.305 58 A HA 0.850 5.168 4.320 -0.003 0.000 0.322 58 A C -0.439 177.101 177.584 -0.073 0.000 1.187 58 A CA -0.678 51.309 52.037 -0.083 0.000 0.825 58 A CB 0.444 19.374 19.000 -0.117 0.000 1.164 58 A HN 0.824 nan 8.150 nan 0.000 0.498 59 L N 2.145 123.336 121.223 -0.053 0.000 2.282 59 L HA 0.380 4.718 4.340 -0.003 0.000 0.288 59 L C -0.602 176.263 176.870 -0.009 0.000 1.033 59 L CA -0.606 54.218 54.840 -0.025 0.000 0.807 59 L CB 1.471 43.516 42.059 -0.023 0.000 1.209 59 L HN 0.629 nan 8.230 nan 0.000 0.423 60 D N 2.758 123.186 120.400 0.047 0.000 2.464 60 D HA 0.222 4.860 4.640 -0.003 0.000 0.243 60 D C -1.076 175.349 176.300 0.208 0.000 1.104 60 D CA -0.331 53.756 54.000 0.145 0.000 0.883 60 D CB 1.002 41.957 40.800 0.258 0.000 1.050 60 D HN 0.384 nan 8.370 nan 0.000 0.524 61 D N 2.666 123.081 120.400 0.026 0.000 2.168 61 D HA 0.389 5.027 4.640 -0.003 0.000 0.246 61 D C -0.315 175.891 176.300 -0.158 0.000 1.050 61 D CA -0.116 53.876 54.000 -0.013 0.000 0.857 61 D CB 1.060 41.747 40.800 -0.187 0.000 1.169 61 D HN 0.295 nan 8.370 nan 0.000 0.453 62 W N 0.682 121.972 121.300 -0.017 0.000 3.033 62 W HA 0.538 5.196 4.660 -0.004 0.000 0.336 62 W C -0.767 175.740 176.519 -0.019 0.000 1.173 62 W CA -0.776 56.593 57.345 0.040 0.000 1.185 62 W CB 1.385 30.991 29.460 0.243 0.000 1.425 62 W HN -0.023 nan 8.180 nan 0.000 0.536 63 V N 2.346 122.377 119.914 0.195 0.000 2.769 63 V HA 0.658 4.776 4.120 -0.003 0.000 0.312 63 V C -1.079 175.045 176.094 0.050 0.000 1.061 63 V CA -1.185 61.170 62.300 0.091 0.000 0.931 63 V CB 2.183 34.002 31.823 -0.008 0.000 1.010 63 V HN 0.314 nan 8.190 nan 0.000 0.433 64 V N 5.844 125.712 119.914 -0.076 0.000 2.555 64 V HA 0.699 4.817 4.120 -0.003 0.000 0.302 64 V C -0.456 175.529 176.094 -0.182 0.000 1.038 64 V CA -0.593 61.516 62.300 -0.318 0.000 0.887 64 V CB 1.970 33.426 31.823 -0.612 0.000 0.991 64 V HN 0.979 nan 8.190 nan 0.000 0.434 65 R N 3.567 123.956 120.500 -0.186 0.000 2.670 65 R HA 0.750 5.088 4.340 -0.003 0.000 0.289 65 R C -0.873 175.365 176.300 -0.103 0.000 0.965 65 R CA -0.521 55.517 56.100 -0.103 0.000 0.899 65 R CB 1.912 32.180 30.300 -0.054 0.000 1.173 65 R HN 0.501 nan 8.270 nan 0.000 0.456 66 S N 0.978 116.631 115.700 -0.078 0.000 2.456 66 S HA 0.492 4.960 4.470 -0.003 0.000 0.316 66 S C 0.763 175.333 174.600 -0.051 0.000 1.089 66 S CA 0.316 58.476 58.200 -0.067 0.000 1.101 66 S CB 1.110 64.266 63.200 -0.074 0.000 0.995 66 S HN 1.007 nan 8.310 nan 0.000 0.468 67 G N 2.895 111.672 108.800 -0.038 0.000 2.225 67 G HA2 -0.107 3.850 3.960 -0.003 0.000 0.267 67 G HA3 -0.107 3.850 3.960 -0.003 0.000 0.267 67 G C 1.121 176.008 174.900 -0.022 0.000 1.024 67 G CA 0.577 45.660 45.100 -0.028 0.000 0.784 67 G HN 2.040 nan 8.290 nan 0.000 0.507 68 G N -1.850 106.938 108.800 -0.021 0.000 2.179 68 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.260 68 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.260 68 G C 0.361 175.255 174.900 -0.009 0.000 0.977 68 G CA 1.060 46.152 45.100 -0.013 0.000 0.641 68 G HN 1.083 nan 8.290 nan 0.000 0.533 69 R N -0.486 120.005 120.500 -0.014 0.000 2.711 69 R HA 0.574 4.912 4.340 -0.003 0.000 0.284 69 R C 0.019 176.321 176.300 0.004 0.000 0.968 69 R CA -0.915 55.185 56.100 -0.000 0.000 0.924 69 R CB 2.274 32.574 30.300 -0.001 0.000 1.162 69 R HN 0.051 nan 8.270 nan 0.000 0.465 70 V N 3.574 123.511 119.914 0.038 0.000 2.450 70 V HA -0.043 4.075 4.120 -0.003 0.000 0.281 70 V C 1.240 177.381 176.094 0.078 0.000 1.019 70 V CA 0.409 62.745 62.300 0.060 0.000 1.062 70 V CB 0.929 32.821 31.823 0.116 0.000 0.979 70 V HN 0.755 nan 8.190 nan 0.000 0.477 71 V N 2.111 122.048 119.914 0.039 0.000 3.645 71 V HA 0.726 4.844 4.120 -0.003 0.000 0.275 71 V C 0.724 176.863 176.094 0.075 0.000 1.356 71 V CA 0.774 63.103 62.300 0.048 0.000 1.051 71 V CB 0.100 31.898 31.823 -0.042 0.000 0.828 71 V HN 0.894 nan 8.190 nan 0.000 0.441 72 G N -0.847 107.987 108.800 0.056 0.000 2.600 72 G HA2 0.817 4.775 3.960 -0.003 0.000 0.293 72 G HA3 0.817 4.775 3.960 -0.003 0.000 0.293 72 G C -1.645 173.330 174.900 0.125 0.000 1.408 72 G CA -0.189 44.959 45.100 0.080 0.000 0.782 72 G HN 1.047 nan 8.290 nan 0.000 0.482 73 A N -0.894 122.027 122.820 0.168 0.000 2.549 73 A HA 0.811 5.129 4.320 -0.003 0.000 0.297 73 A C -1.924 175.800 177.584 0.234 0.000 1.061 73 A CA -0.536 51.638 52.037 0.229 0.000 0.690 73 A CB 2.031 21.258 19.000 0.378 0.000 1.287 73 A HN 1.901 nan 8.150 nan 0.000 0.402 74 L N 1.456 122.840 121.223 0.268 0.000 2.439 74 L HA 0.749 5.087 4.340 -0.003 0.000 0.270 74 L C -0.695 176.338 176.870 0.271 0.000 0.972 74 L CA -0.090 54.916 54.840 0.276 0.000 0.836 74 L CB 1.582 43.829 42.059 0.312 0.000 1.255 74 L HN 0.748 nan 8.230 nan 0.000 0.404 75 R N 5.906 126.536 120.500 0.217 0.000 2.480 75 R HA 0.723 5.061 4.340 -0.003 0.000 0.306 75 R C -1.478 174.913 176.300 0.151 0.000 0.958 75 R CA -0.793 55.415 56.100 0.180 0.000 0.861 75 R CB 1.947 32.343 30.300 0.160 0.000 1.171 75 R HN 0.573 nan 8.270 nan 0.000 0.445 76 L N 1.761 123.066 121.223 0.137 0.000 2.346 76 L HA 0.697 5.035 4.340 -0.003 0.000 0.274 76 L C -0.223 176.683 176.870 0.061 0.000 1.007 76 L CA -1.084 53.812 54.840 0.092 0.000 0.818 76 L CB 2.106 44.211 42.059 0.077 0.000 1.284 76 L HN 0.661 nan 8.230 nan 0.000 0.424 77 A N 3.560 126.407 122.820 0.045 0.000 2.288 77 A HA 0.723 5.041 4.320 -0.003 0.000 0.320 77 A C -0.985 176.596 177.584 -0.005 0.000 1.217 77 A CA -0.425 51.625 52.037 0.022 0.000 0.840 77 A CB 0.737 19.763 19.000 0.043 0.000 1.179 77 A HN 0.444 nan 8.150 nan 0.000 0.504 78 L N 5.034 126.228 121.223 -0.048 0.000 2.313 78 L HA 0.408 4.746 4.340 -0.003 0.000 0.273 78 L C -2.294 174.547 176.870 -0.049 0.000 1.028 78 L CA -2.221 52.573 54.840 -0.078 0.000 0.871 78 L CB 0.879 42.819 42.059 -0.199 0.000 1.242 78 L HN 0.397 nan 8.230 nan 0.000 0.434 79 P HA 0.112 nan 4.420 nan 0.000 0.271 79 P C -0.501 176.801 177.300 0.004 0.000 1.216 79 P CA -0.402 62.705 63.100 0.012 0.000 0.771 79 P CB 0.675 32.399 31.700 0.041 0.000 0.864 80 D N 1.744 122.151 120.400 0.011 0.000 2.449 80 D HA 0.187 4.825 4.640 -0.003 0.000 0.236 80 D C 1.741 178.051 176.300 0.016 0.000 1.149 80 D CA 1.541 55.545 54.000 0.007 0.000 0.878 80 D CB 0.137 40.947 40.800 0.016 0.000 1.198 80 D HN 0.665 nan 8.370 nan 0.000 0.446 81 G N 1.151 109.956 108.800 0.009 0.000 2.779 81 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.230 81 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.230 81 G C 0.619 175.525 174.900 0.011 0.000 1.243 81 G CA 0.626 45.733 45.100 0.011 0.000 0.769 81 G HN 0.930 nan 8.290 nan 0.000 0.516 82 A N 1.438 124.266 122.820 0.013 0.000 2.406 82 A HA 0.607 4.925 4.320 -0.003 0.000 0.243 82 A C -0.496 177.095 177.584 0.011 0.000 1.082 82 A CA 0.193 52.239 52.037 0.014 0.000 0.786 82 A CB 0.474 19.485 19.000 0.019 0.000 1.029 82 A HN 0.397 nan 8.150 nan 0.000 0.495 83 P HA 0.141 nan 4.420 nan 0.000 0.269 83 P C -0.015 177.296 177.300 0.017 0.000 1.478 83 P CA 0.277 63.386 63.100 0.015 0.000 1.045 83 P CB -0.007 31.702 31.700 0.014 0.000 1.512 84 T N -2.848 111.717 114.554 0.019 0.000 2.940 84 T HA 0.804 5.152 4.350 -0.003 0.000 0.288 84 T C -0.659 174.051 174.700 0.016 0.000 1.045 84 T CA -1.032 61.083 62.100 0.024 0.000 1.018 84 T CB 2.148 71.037 68.868 0.035 0.000 1.151 84 T HN 0.015 nan 8.240 nan 0.000 0.529 85 A N 1.189 124.020 122.820 0.019 0.000 2.357 85 A HA 0.686 5.004 4.320 -0.003 0.000 0.295 85 A C -0.162 177.443 177.584 0.035 0.000 1.121 85 A CA -0.886 51.158 52.037 0.012 0.000 0.742 85 A CB 1.021 20.019 19.000 -0.003 0.000 1.181 85 A HN 0.863 nan 8.150 nan 0.000 0.454 86 R N 2.721 123.248 120.500 0.045 0.000 2.254 86 R HA 0.468 4.806 4.340 -0.003 0.000 0.318 86 R C -1.155 175.196 176.300 0.084 0.000 1.031 86 R CA -0.288 55.855 56.100 0.072 0.000 0.905 86 R CB 0.907 31.247 30.300 0.067 0.000 1.050 86 R HN 0.449 nan 8.270 nan 0.000 0.456 87 V N 5.999 125.982 119.914 0.116 0.000 2.356 87 V HA 0.018 4.136 4.120 -0.003 0.000 0.258 87 V C 0.432 176.599 176.094 0.122 0.000 1.065 87 V CA 0.119 62.499 62.300 0.132 0.000 0.935 87 V CB 0.964 32.907 31.823 0.199 0.000 1.061 87 V HN 0.816 nan 8.190 nan 0.000 0.484 88 D N 2.984 123.451 120.400 0.111 0.000 2.333 88 D HA 0.036 4.674 4.640 -0.003 0.000 0.208 88 D C 0.819 177.181 176.300 0.105 0.000 0.984 88 D CA 0.792 54.850 54.000 0.097 0.000 0.873 88 D CB 0.617 41.477 40.800 0.100 0.000 0.935 88 D HN 0.678 nan 8.370 nan 0.000 0.521 89 Q N 0.284 120.165 119.800 0.136 0.000 2.327 89 Q HA 0.403 4.741 4.340 -0.003 0.000 0.265 89 Q C -2.142 173.955 176.000 0.162 0.000 0.993 89 Q CA -0.516 55.373 55.803 0.142 0.000 0.885 89 Q CB 1.587 30.441 28.738 0.193 0.000 1.379 89 Q HN 0.034 nan 8.270 nan 0.000 0.408 90 L N 5.234 126.533 121.223 0.128 0.000 2.529 90 L HA 0.530 4.868 4.340 -0.003 0.000 0.260 90 L C -2.210 174.680 176.870 0.032 0.000 0.997 90 L CA -0.628 54.289 54.840 0.129 0.000 0.885 90 L CB 1.487 43.664 42.059 0.196 0.000 1.185 90 L HN 0.686 nan 8.230 nan 0.000 0.442 91 L N 5.193 126.445 121.223 0.049 0.000 2.410 91 L HA 0.709 5.047 4.340 -0.003 0.000 0.270 91 L C -1.412 175.462 176.870 0.007 0.000 0.983 91 L CA -0.419 54.425 54.840 0.006 0.000 0.822 91 L CB 2.215 44.301 42.059 0.046 0.000 1.285 91 L HN 0.198 nan 8.230 nan 0.000 0.409 92 V N 4.112 124.004 119.914 -0.038 0.000 2.495 92 V HA 0.327 4.444 4.120 -0.003 0.000 0.298 92 V C -0.169 175.947 176.094 0.037 0.000 1.031 92 V CA -0.840 61.456 62.300 -0.006 0.000 0.871 92 V CB 1.401 33.189 31.823 -0.057 0.000 0.988 92 V HN 0.879 nan 8.190 nan 0.000 0.432 93 H N 7.903 126.957 119.070 -0.028 0.000 3.195 93 H HA -0.014 4.540 4.556 -0.003 0.000 0.302 93 H C -1.369 173.939 175.328 -0.033 0.000 0.950 93 H CA -0.562 55.471 56.048 -0.025 0.000 1.398 93 H CB 1.091 30.842 29.762 -0.018 0.000 1.377 93 H HN 0.430 nan 8.280 nan 0.000 0.572 94 P HA -0.082 nan 4.420 nan 0.000 0.228 94 P C 0.885 178.256 177.300 0.119 0.000 1.151 94 P CA 1.445 64.557 63.100 0.021 0.000 0.770 94 P CB 0.246 31.910 31.700 -0.060 0.000 0.786 95 G N -0.380 108.628 108.800 0.347 0.000 3.233 95 G HA2 0.015 3.973 3.960 -0.003 0.000 0.234 95 G HA3 0.015 3.973 3.960 -0.003 0.000 0.234 95 G C 1.113 176.060 174.900 0.079 0.000 1.137 95 G CA -0.194 45.023 45.100 0.196 0.000 0.763 95 G HN 0.149 nan 8.290 nan 0.000 0.549 96 R N 0.672 121.221 120.500 0.082 0.000 2.642 96 R HA 0.222 4.560 4.340 -0.003 0.000 0.435 96 R C 0.059 176.363 176.300 0.006 0.000 1.046 96 R CA -0.434 55.663 56.100 -0.005 0.000 1.103 96 R CB 0.610 30.864 30.300 -0.077 0.000 1.425 96 R HN 0.172 nan 8.270 nan 0.000 0.586 97 R N 1.261 121.769 120.500 0.014 0.000 2.637 97 R HA 0.267 4.605 4.340 -0.003 0.000 0.269 97 R C 0.422 176.721 176.300 -0.002 0.000 1.089 97 R CA -0.601 55.495 56.100 -0.007 0.000 1.177 97 R CB 0.481 30.771 30.300 -0.016 0.000 1.091 97 R HN -0.068 nan 8.270 nan 0.000 0.540 98 R N 0.248 120.747 120.500 -0.001 0.000 3.656 98 R HA -0.169 4.168 4.340 -0.003 0.000 0.297 98 R C 0.243 176.553 176.300 0.017 0.000 1.166 98 R CA 0.883 56.992 56.100 0.014 0.000 0.799 98 R CB -1.693 28.614 30.300 0.011 0.000 1.285 98 R HN 0.754 nan 8.270 nan 0.000 0.477 99 R N -0.924 119.586 120.500 0.017 0.000 2.509 99 R HA 0.258 4.596 4.340 -0.003 0.000 0.297 99 R C 1.196 177.515 176.300 0.033 0.000 0.951 99 R CA 0.566 56.677 56.100 0.018 0.000 1.103 99 R CB 1.045 31.348 30.300 0.004 0.000 1.283 99 R HN 0.363 nan 8.270 nan 0.000 0.534 100 G N 0.909 109.740 108.800 0.051 0.000 2.184 100 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.206 100 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.206 100 G C 0.750 175.708 174.900 0.096 0.000 0.995 100 G CA -0.108 45.040 45.100 0.080 0.000 0.651 100 G HN 0.167 nan 8.290 nan 0.000 0.511 101 I N 1.257 121.864 120.570 0.060 0.000 2.163 101 I HA -0.000 4.168 4.170 -0.003 0.000 0.240 101 I C 3.038 179.218 176.117 0.105 0.000 1.081 101 I CA 1.753 63.085 61.300 0.054 0.000 1.353 101 I CB -0.612 37.389 38.000 0.001 0.000 1.054 101 I HN 0.235 nan 8.210 nan 0.000 0.407 102 G N 0.678 109.514 108.800 0.060 0.000 2.469 102 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.219 102 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.219 102 G C 1.794 176.946 174.900 0.420 0.000 1.150 102 G CA 0.866 46.000 45.100 0.057 0.000 0.763 102 G HN 0.279 nan 8.290 nan 0.000 0.561 103 R N 0.503 121.250 120.500 0.412 0.000 2.105 103 R HA -0.037 4.301 4.340 -0.003 0.000 0.239 103 R C 2.814 179.320 176.300 0.342 0.000 1.135 103 R CA 1.518 57.840 56.100 0.370 0.000 0.967 103 R CB -0.307 30.125 30.300 0.221 0.000 0.861 103 R HN 0.343 nan 8.270 nan 0.000 0.442 104 A N 0.588 123.581 122.820 0.289 0.000 1.930 104 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 104 A C 2.136 179.950 177.584 0.383 0.000 1.176 104 A CA 0.657 52.874 52.037 0.300 0.000 0.632 104 A CB -0.320 18.862 19.000 0.303 0.000 0.819 104 A HN 0.299 nan 8.150 nan 0.000 0.445 105 L N -1.409 120.054 121.223 0.400 0.000 2.083 105 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 105 L C 2.613 179.707 176.870 0.373 0.000 1.083 105 L CA 1.458 56.545 54.840 0.412 0.000 0.752 105 L CB -0.402 41.852 42.059 0.324 0.000 0.899 105 L HN 0.813 nan 8.230 nan 0.000 0.433 106 W N 0.789 122.224 121.300 0.225 0.000 2.436 106 W HA -0.129 4.529 4.660 -0.003 0.000 0.284 106 W C 2.299 178.859 176.519 0.068 0.000 1.225 106 W CA 1.260 58.700 57.345 0.160 0.000 1.271 106 W CB 0.034 29.595 29.460 0.169 0.000 1.114 106 W HN 0.155 nan 8.180 nan 0.000 0.559 107 A N -0.204 122.701 122.820 0.141 0.000 1.972 107 A HA -0.272 4.045 4.320 -0.003 0.000 0.219 107 A C 2.001 179.487 177.584 -0.162 0.000 1.169 107 A CA 1.780 53.793 52.037 -0.039 0.000 0.635 107 A CB -1.523 17.497 19.000 0.033 0.000 0.810 107 A HN 0.550 nan 8.150 nan 0.000 0.446 108 H N -0.440 118.467 119.070 -0.271 0.000 2.326 108 H HA -0.054 4.500 4.556 -0.003 0.000 0.301 108 H C 2.438 177.528 175.328 -0.396 0.000 1.081 108 H CA 1.239 57.017 56.048 -0.451 0.000 1.334 108 H CB -0.011 29.410 29.762 -0.568 0.000 1.385 108 H HN 0.459 nan 8.280 nan 0.000 0.504 109 A N 1.463 124.100 122.820 -0.305 0.000 1.892 109 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 109 A C 2.513 179.830 177.584 -0.445 0.000 1.188 109 A CA 1.977 53.794 52.037 -0.366 0.000 0.631 109 A CB -0.585 18.209 19.000 -0.343 0.000 0.822 109 A HN 0.458 nan 8.150 nan 0.000 0.447 110 R N -0.969 119.209 120.500 -0.537 0.000 2.092 110 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 110 R C 2.297 178.413 176.300 -0.307 0.000 1.119 110 R CA 1.420 57.266 56.100 -0.423 0.000 0.970 110 R CB -0.283 29.773 30.300 -0.406 0.000 0.864 110 R HN 0.781 nan 8.270 nan 0.000 0.440 111 E N 0.984 120.986 120.200 -0.331 0.000 2.110 111 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 111 E C 1.799 178.193 176.600 -0.342 0.000 0.988 111 E CA 0.924 57.141 56.400 -0.306 0.000 0.804 111 E CB 0.044 29.550 29.700 -0.322 0.000 0.745 111 E HN 0.250 nan 8.360 nan 0.000 0.458 112 L N 0.171 121.136 121.223 -0.430 0.000 2.056 112 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 112 L C 2.654 179.424 176.870 -0.167 0.000 1.078 112 L CA 0.935 55.559 54.840 -0.359 0.000 0.749 112 L CB -0.579 41.276 42.059 -0.339 0.000 0.901 112 L HN 0.190 nan 8.230 nan 0.000 0.433 113 A N 0.379 123.118 122.820 -0.134 0.000 1.873 113 A HA -0.292 4.026 4.320 -0.003 0.000 0.218 113 A C 2.413 179.966 177.584 -0.051 0.000 1.193 113 A CA 2.162 54.166 52.037 -0.055 0.000 0.629 113 A CB -0.654 18.280 19.000 -0.109 0.000 0.826 113 A HN 0.294 nan 8.150 nan 0.000 0.447 114 R N -0.547 119.886 120.500 -0.111 0.000 2.083 114 R HA -0.176 4.162 4.340 -0.003 0.000 0.237 114 R C 2.438 178.679 176.300 -0.098 0.000 1.137 114 R CA 2.002 58.045 56.100 -0.095 0.000 0.951 114 R CB -0.276 29.957 30.300 -0.111 0.000 0.851 114 R HN 0.673 nan 8.270 nan 0.000 0.434 115 K N -0.441 119.855 120.400 -0.172 0.000 2.147 115 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 115 K C 0.989 177.490 176.600 -0.165 0.000 1.049 115 K CA 1.454 57.615 56.287 -0.211 0.000 0.936 115 K CB 0.020 32.321 32.500 -0.330 0.000 0.722 115 K HN 0.320 nan 8.250 nan 0.000 0.446 116 H N 0.977 120.013 119.070 -0.058 0.000 2.524 116 H HA 0.057 4.611 4.556 -0.003 0.000 0.280 116 H C -0.337 174.972 175.328 -0.032 0.000 1.018 116 H CA 0.406 56.431 56.048 -0.039 0.000 1.165 116 H CB 0.174 29.913 29.762 -0.039 0.000 1.411 116 H HN 0.322 nan 8.280 nan 0.000 0.569 117 D N 0.535 120.973 120.400 0.064 0.000 2.835 117 D HA -0.181 4.457 4.640 -0.003 0.000 0.230 117 D C -0.246 176.071 176.300 0.029 0.000 1.130 117 D CA 0.550 54.570 54.000 0.033 0.000 0.738 117 D CB -0.749 40.072 40.800 0.034 0.000 1.090 117 D HN 0.331 nan 8.370 nan 0.000 0.433 118 R N -0.871 119.645 120.500 0.027 0.000 2.562 118 R HA 0.502 4.840 4.340 -0.003 0.000 0.298 118 R C 1.721 178.021 176.300 0.000 0.000 0.961 118 R CA -0.110 55.999 56.100 0.015 0.000 0.881 118 R CB 1.187 31.498 30.300 0.018 0.000 1.159 118 R HN 0.064 nan 8.270 nan 0.000 0.450 119 T N -2.803 111.755 114.554 0.006 0.000 3.051 119 T HA 0.051 4.399 4.350 -0.003 0.000 0.255 119 T C 0.702 175.412 174.700 0.017 0.000 1.085 119 T CA 0.524 62.628 62.100 0.007 0.000 1.109 119 T CB 0.100 68.975 68.868 0.012 0.000 0.921 119 T HN 0.595 nan 8.240 nan 0.000 0.488 120 T N 0.459 115.029 114.554 0.027 0.000 2.907 120 T HA 0.745 5.093 4.350 -0.003 0.000 0.292 120 T C -1.077 173.651 174.700 0.046 0.000 1.043 120 T CA -1.025 61.106 62.100 0.052 0.000 1.003 120 T CB 1.843 70.756 68.868 0.075 0.000 1.084 120 T HN 0.036 nan 8.240 nan 0.000 0.483 121 L N 2.365 123.633 121.223 0.074 0.000 2.325 121 L HA 0.717 5.055 4.340 -0.003 0.000 0.278 121 L C 0.791 177.770 176.870 0.181 0.000 1.023 121 L CA -0.306 54.583 54.840 0.081 0.000 0.811 121 L CB 2.008 44.067 42.059 -0.000 0.000 1.249 121 L HN 1.101 nan 8.230 nan 0.000 0.431 122 T N -0.169 114.487 114.554 0.169 0.000 2.912 122 T HA 0.981 5.329 4.350 -0.003 0.000 0.288 122 T C -0.530 174.315 174.700 0.240 0.000 1.030 122 T CA -0.707 61.524 62.100 0.218 0.000 1.020 122 T CB 2.129 71.091 68.868 0.157 0.000 1.056 122 T HN 0.816 nan 8.240 nan 0.000 0.480 123 A N 1.181 124.180 122.820 0.298 0.000 2.606 123 A HA 0.762 5.080 4.320 -0.003 0.000 0.293 123 A C -0.367 177.407 177.584 0.317 0.000 1.082 123 A CA -0.976 51.213 52.037 0.254 0.000 0.685 123 A CB 1.462 20.588 19.000 0.210 0.000 1.284 123 A HN 0.844 nan 8.150 nan 0.000 0.408 124 T N 1.107 115.789 114.554 0.214 0.000 2.795 124 T HA 0.580 4.928 4.350 -0.003 0.000 0.282 124 T C -0.686 174.022 174.700 0.014 0.000 0.980 124 T CA -0.239 61.969 62.100 0.180 0.000 1.012 124 T CB 1.011 69.916 68.868 0.062 0.000 0.936 124 T HN 0.632 nan 8.240 nan 0.000 0.457 125 V N 3.854 123.793 119.914 0.042 0.000 2.531 125 V HA 0.354 4.472 4.120 -0.003 0.000 0.301 125 V C -0.025 176.104 176.094 0.059 0.000 1.034 125 V CA -0.940 61.336 62.300 -0.041 0.000 0.865 125 V CB 2.056 33.724 31.823 -0.259 0.000 0.995 125 V HN 0.703 nan 8.190 nan 0.000 0.424 126 V N 5.377 125.319 119.914 0.047 0.000 2.470 126 V HA 0.342 4.460 4.120 -0.003 0.000 0.276 126 V C 0.319 176.515 176.094 0.170 0.000 1.040 126 V CA 0.166 62.569 62.300 0.172 0.000 1.008 126 V CB 0.433 32.369 31.823 0.188 0.000 0.990 126 V HN 0.982 nan 8.190 nan 0.000 0.477 127 E N 2.315 122.636 120.200 0.202 0.000 2.447 127 E HA 0.525 4.873 4.350 -0.003 0.000 0.258 127 E C -0.945 175.730 176.600 0.125 0.000 0.916 127 E CA -0.946 55.548 56.400 0.156 0.000 0.846 127 E CB 1.738 31.542 29.700 0.174 0.000 1.517 127 E HN 0.505 nan 8.360 nan 0.000 0.418 128 S N 0.725 116.475 115.700 0.083 0.000 2.585 128 S HA 0.301 4.769 4.470 -0.003 0.000 0.277 128 S C -0.564 174.052 174.600 0.026 0.000 1.241 128 S CA -0.645 57.578 58.200 0.039 0.000 1.041 128 S CB 0.468 63.680 63.200 0.019 0.000 0.987 128 S HN 0.189 nan 8.310 nan 0.000 0.512 129 L N 4.393 125.613 121.223 -0.005 0.000 2.349 129 L HA 0.364 4.702 4.340 -0.003 0.000 0.275 129 L C -1.480 175.378 176.870 -0.021 0.000 1.115 129 L CA -1.896 52.935 54.840 -0.014 0.000 0.820 129 L CB 0.312 42.349 42.059 -0.036 0.000 1.135 129 L HN 0.400 nan 8.230 nan 0.000 0.445 130 P HA -0.221 nan 4.420 nan 0.000 0.219 130 P C 0.704 177.992 177.300 -0.020 0.000 1.153 130 P CA 1.960 65.053 63.100 -0.012 0.000 0.865 130 P CB 0.318 32.012 31.700 -0.009 0.000 0.788 131 S N -4.186 111.495 115.700 -0.031 0.000 2.687 131 S HA 0.331 4.798 4.470 -0.003 0.000 0.247 131 S C 1.138 175.707 174.600 -0.052 0.000 1.050 131 S CA -0.045 58.134 58.200 -0.036 0.000 1.063 131 S CB -0.335 62.846 63.200 -0.032 0.000 1.039 131 S HN 0.208 nan 8.310 nan 0.000 0.580 132 G N 3.206 111.965 108.800 -0.069 0.000 2.683 132 G HA2 0.468 4.426 3.960 -0.003 0.000 0.260 132 G HA3 0.468 4.426 3.960 -0.003 0.000 0.260 132 G C -2.540 172.275 174.900 -0.140 0.000 1.238 132 G CA -1.208 43.822 45.100 -0.116 0.000 0.934 132 G HN 0.261 nan 8.290 nan 0.000 0.534 133 P HA 0.249 nan 4.420 nan 0.000 0.264 133 P C 0.031 177.242 177.300 -0.148 0.000 1.193 133 P CA 0.000 62.977 63.100 -0.205 0.000 0.763 133 P CB 0.567 32.066 31.700 -0.336 0.000 0.810 134 A N 4.380 127.155 122.820 -0.076 0.000 2.546 134 A HA 0.087 4.405 4.320 -0.003 0.000 0.243 134 A C 0.543 178.114 177.584 -0.021 0.000 1.063 134 A CA 0.145 52.160 52.037 -0.037 0.000 0.757 134 A CB -0.246 18.743 19.000 -0.017 0.000 0.991 134 A HN 0.491 nan 8.150 nan 0.000 0.503 135 Q N 1.048 120.851 119.800 0.006 0.000 2.248 135 Q HA 0.209 4.547 4.340 -0.003 0.000 0.263 135 Q C -0.562 175.463 176.000 0.043 0.000 1.007 135 Q CA -0.813 55.013 55.803 0.038 0.000 0.877 135 Q CB 1.231 30.012 28.738 0.071 0.000 1.315 135 Q HN 0.829 nan 8.270 nan 0.000 0.454 136 D N 2.834 123.263 120.400 0.049 0.000 2.581 136 D HA -0.050 4.588 4.640 -0.003 0.000 0.238 136 D C -1.440 174.882 176.300 0.037 0.000 1.145 136 D CA -0.665 53.356 54.000 0.036 0.000 0.866 136 D CB 0.802 41.620 40.800 0.031 0.000 1.151 136 D HN 0.218 nan 8.370 nan 0.000 0.500 137 P HA 0.076 nan 4.420 nan 0.000 0.245 137 P C 1.286 178.600 177.300 0.024 0.000 1.206 137 P CA 0.091 63.213 63.100 0.038 0.000 0.781 137 P CB 0.310 32.033 31.700 0.038 0.000 0.994 138 G N 2.699 111.507 108.800 0.013 0.000 2.491 138 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 138 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 138 G C -0.623 174.276 174.900 -0.002 0.000 1.180 138 G CA 0.970 46.074 45.100 0.006 0.000 0.774 138 G HN 0.283 nan 8.290 nan 0.000 0.562 139 P HA -0.023 nan 4.420 nan 0.000 0.218 139 P C 2.021 179.234 177.300 -0.146 0.000 1.149 139 P CA 1.855 64.918 63.100 -0.062 0.000 0.817 139 P CB -0.185 31.467 31.700 -0.081 0.000 0.785 140 A N 0.372 123.114 122.820 -0.129 0.000 1.898 140 A HA -0.010 4.308 4.320 -0.003 0.000 0.216 140 A C 2.412 179.908 177.584 -0.147 0.000 1.181 140 A CA 1.963 53.883 52.037 -0.196 0.000 0.620 140 A CB -1.434 17.632 19.000 0.110 0.000 0.819 140 A HN 0.208 nan 8.150 nan 0.000 0.442 141 A N -1.149 121.647 122.820 -0.039 0.000 1.898 141 A HA 0.015 4.333 4.320 -0.003 0.000 0.216 141 A C 1.994 179.528 177.584 -0.082 0.000 1.181 141 A CA 1.445 53.467 52.037 -0.025 0.000 0.620 141 A CB -0.735 18.271 19.000 0.010 0.000 0.819 141 A HN 0.649 nan 8.150 nan 0.000 0.442 142 F N 1.340 121.170 119.950 -0.199 0.000 2.087 142 F HA -0.234 4.291 4.527 -0.003 0.000 0.299 142 F C 2.487 178.050 175.800 -0.394 0.000 1.100 142 F CA 1.444 59.292 58.000 -0.254 0.000 1.226 142 F CB -0.553 38.310 39.000 -0.229 0.000 0.983 142 F HN 0.253 nan 8.300 nan 0.000 0.479 143 A N 0.283 122.750 122.820 -0.588 0.000 1.877 143 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 143 A C 2.428 179.640 177.584 -0.620 0.000 1.186 143 A CA 1.949 53.481 52.037 -0.840 0.000 0.620 143 A CB -1.625 16.605 19.000 -1.284 0.000 0.822 143 A HN 0.543 nan 8.150 nan 0.000 0.443 144 A N -0.165 122.452 122.820 -0.339 0.000 1.933 144 A HA 0.361 4.679 4.320 -0.003 0.000 0.218 144 A C 1.737 179.166 177.584 -0.259 0.000 1.175 144 A CA 1.411 53.373 52.037 -0.124 0.000 0.628 144 A CB -1.055 17.959 19.000 0.023 0.000 0.814 144 A HN 1.065 nan 8.150 nan 0.000 0.444 148 A N 0.329 123.044 122.820 -0.175 0.000 2.332 148 A HA 0.775 5.093 4.320 -0.003 0.000 0.258 148 A C -0.333 177.235 177.584 -0.027 0.000 1.087 148 A CA -0.020 52.060 52.037 0.072 0.000 0.802 148 A CB 0.413 19.483 19.000 0.116 0.000 1.042 148 A HN 0.452 nan 8.150 nan 0.000 0.489 149 H N -0.349 118.897 119.070 0.293 0.000 2.747 149 H HA 0.474 5.028 4.556 -0.003 0.000 0.371 149 H C -0.321 174.850 175.328 -0.262 0.000 1.161 149 H CA -0.716 55.355 56.048 0.038 0.000 1.167 149 H CB 1.039 30.797 29.762 -0.007 0.000 1.732 149 H HN 0.676 nan 8.280 nan 0.000 0.544 150 R N 1.172 121.249 120.500 -0.706 0.000 2.449 150 R HA 0.130 4.468 4.340 -0.003 0.000 0.296 150 R C 0.386 176.501 176.300 -0.308 0.000 1.047 150 R CA -0.014 55.540 56.100 -0.910 0.000 1.018 150 R CB 0.641 30.405 30.300 -0.892 0.000 0.962 150 R HN 0.596 nan 8.270 nan 0.000 0.428 151 S N 0.709 116.309 115.700 -0.166 0.000 2.661 151 S HA 0.002 4.470 4.470 -0.003 0.000 0.265 151 S C 0.754 175.353 174.600 -0.001 0.000 1.225 151 S CA -0.308 57.893 58.200 0.003 0.000 0.986 151 S CB 0.882 64.162 63.200 0.132 0.000 1.008 151 S HN 0.713 nan 8.310 nan 0.000 0.565 152 D N 0.020 120.441 120.400 0.035 0.000 2.379 152 D HA 0.088 4.726 4.640 -0.003 0.000 0.208 152 D C 0.940 177.283 176.300 0.071 0.000 1.065 152 D CA -0.158 53.860 54.000 0.029 0.000 0.848 152 D CB -0.667 40.140 40.800 0.012 0.000 0.949 152 D HN 0.599 nan 8.370 nan 0.000 0.509 153 I N -0.149 120.496 120.570 0.124 0.000 2.648 153 I HA 0.258 4.426 4.170 -0.003 0.000 0.284 153 I C -2.068 174.196 176.117 0.245 0.000 1.153 153 I CA -1.793 59.604 61.300 0.163 0.000 1.426 153 I CB -0.206 37.877 38.000 0.139 0.000 1.381 153 I HN -0.241 nan 8.210 nan 0.000 0.571 154 P HA 0.155 nan 4.420 nan 0.000 0.271 154 P C -0.162 177.299 177.300 0.268 0.000 1.216 154 P CA -0.182 63.023 63.100 0.175 0.000 0.776 154 P CB 0.751 32.525 31.700 0.124 0.000 0.881 155 A N 2.996 125.877 122.820 0.101 0.000 2.366 155 A HA 0.483 4.801 4.320 -0.003 0.000 0.250 155 A C 0.898 178.507 177.584 0.043 0.000 1.099 155 A CA 0.234 52.221 52.037 -0.082 0.000 0.794 155 A CB -0.500 18.429 19.000 -0.118 0.000 1.056 155 A HN 0.610 nan 8.150 nan 0.000 0.499 156 G N -0.095 108.706 108.800 0.001 0.000 2.353 156 G HA2 0.482 4.440 3.960 -0.003 0.000 0.284 156 G HA3 0.482 4.440 3.960 -0.003 0.000 0.284 156 G C -0.212 174.661 174.900 -0.046 0.000 1.172 156 G CA -0.138 45.017 45.100 0.091 0.000 0.854 156 G HN 0.638 nan 8.290 nan 0.000 0.485 157 T N 2.639 117.147 114.554 -0.077 0.000 2.727 157 T HA 0.160 4.508 4.350 -0.003 0.000 0.298 157 T C -0.006 174.568 174.700 -0.211 0.000 0.942 157 T CA -0.005 62.026 62.100 -0.115 0.000 0.997 157 T CB -0.063 68.753 68.868 -0.086 0.000 0.917 157 T HN 0.567 nan 8.240 nan 0.000 0.487 158 H N 4.015 122.828 119.070 -0.428 0.000 2.552 158 H HA 0.349 4.903 4.556 -0.003 0.000 0.311 158 H C -0.362 174.768 175.328 -0.329 0.000 1.071 158 H CA -0.696 54.960 56.048 -0.653 0.000 1.307 158 H CB 0.719 29.811 29.762 -1.115 0.000 1.416 158 H HN 0.587 nan 8.280 nan 0.000 0.464 159 Q N 4.021 123.486 119.800 -0.559 0.000 2.399 159 Q HA 0.276 4.614 4.340 -0.003 0.000 0.276 159 Q C -1.441 174.293 176.000 -0.442 0.000 1.098 159 Q CA -0.745 54.868 55.803 -0.316 0.000 0.827 159 Q CB 2.573 31.235 28.738 -0.127 0.000 1.386 159 Q HN 0.553 nan 8.270 nan 0.000 0.443 160 W N 1.831 123.115 121.300 -0.026 0.000 2.683 160 W HA 0.528 5.186 4.660 -0.003 0.000 0.329 160 W C -1.293 175.193 176.519 -0.055 0.000 1.037 160 W CA -0.673 56.646 57.345 -0.043 0.000 1.232 160 W CB 1.430 30.777 29.460 -0.188 0.000 1.390 160 W HN 0.413 nan 8.180 nan 0.000 0.465 161 L N 4.352 125.591 121.223 0.027 0.000 2.317 161 L HA 0.596 4.934 4.340 -0.003 0.000 0.281 161 L C -0.863 175.949 176.870 -0.097 0.000 1.024 161 L CA -0.172 54.498 54.840 -0.282 0.000 0.810 161 L CB 1.242 42.709 42.059 -0.986 0.000 1.240 161 L HN 0.326 nan 8.230 nan 0.000 0.427 162 D N 4.156 124.504 120.400 -0.088 0.000 2.505 162 D HA 0.193 4.831 4.640 -0.003 0.000 0.250 162 D C 0.385 176.635 176.300 -0.083 0.000 1.164 162 D CA -0.411 53.543 54.000 -0.077 0.000 0.870 162 D CB 1.352 42.108 40.800 -0.073 0.000 1.160 162 D HN 0.492 nan 8.370 nan 0.000 0.549 163 L N 2.875 124.037 121.223 -0.101 0.000 2.376 163 L HA 0.043 4.381 4.340 -0.003 0.000 0.219 163 L C 1.344 178.164 176.870 -0.084 0.000 1.133 163 L CA 1.045 55.825 54.840 -0.100 0.000 0.816 163 L CB -0.423 41.570 42.059 -0.109 0.000 0.933 163 L HN 0.458 nan 8.230 nan 0.000 0.449 164 D N -0.943 119.410 120.400 -0.078 0.000 2.355 164 D HA 0.011 4.649 4.640 -0.003 0.000 0.218 164 D C 1.866 178.139 176.300 -0.045 0.000 1.004 164 D CA 0.352 54.313 54.000 -0.065 0.000 0.880 164 D CB 0.359 41.117 40.800 -0.069 0.000 0.911 164 D HN 0.326 nan 8.370 nan 0.000 0.528 165 R N -0.714 119.769 120.500 -0.028 0.000 2.344 165 R HA 0.133 4.471 4.340 -0.003 0.000 0.209 165 R C 0.091 176.435 176.300 0.073 0.000 0.886 165 R CA -0.074 56.029 56.100 0.005 0.000 1.040 165 R CB 0.898 31.196 30.300 -0.002 0.000 1.114 165 R HN 0.139 nan 8.270 nan 0.000 0.547 166 H N 0.179 119.203 119.070 -0.076 0.000 3.087 166 H HA 0.184 4.738 4.556 -0.004 0.000 0.348 166 H C -1.966 173.310 175.328 -0.087 0.000 1.092 166 H CA -0.909 55.094 56.048 -0.075 0.000 1.285 166 H CB 1.636 31.352 29.762 -0.077 0.000 1.875 166 H HN -0.167 nan 8.280 nan 0.000 0.512 167 D N 6.295 126.370 120.400 -0.541 0.000 2.477 167 D HA 0.244 4.882 4.640 -0.003 0.000 0.239 167 D C -1.751 174.250 176.300 -0.498 0.000 1.102 167 D CA -2.514 51.248 54.000 -0.397 0.000 0.901 167 D CB 1.500 42.157 40.800 -0.240 0.000 1.026 167 D HN 0.355 nan 8.370 nan 0.000 0.515 168 P HA -0.107 nan 4.420 nan 0.000 0.228 168 P C 0.919 178.148 177.300 -0.119 0.000 1.151 168 P CA 0.217 63.210 63.100 -0.178 0.000 0.770 168 P CB 0.450 32.136 31.700 -0.025 0.000 0.786 169 L N -0.929 120.215 121.223 -0.132 0.000 2.653 169 L HA 0.288 4.626 4.340 -0.003 0.000 0.231 169 L C 2.287 179.104 176.870 -0.087 0.000 1.153 169 L CA -0.211 54.578 54.840 -0.085 0.000 0.933 169 L CB -1.491 40.523 42.059 -0.075 0.000 1.175 169 L HN -0.112 nan 8.230 nan 0.000 0.473 170 A N -0.736 122.013 122.820 -0.118 0.000 1.940 170 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 170 A C 1.643 179.191 177.584 -0.060 0.000 1.176 170 A CA 1.888 53.866 52.037 -0.098 0.000 0.631 170 A CB -0.251 18.677 19.000 -0.120 0.000 0.814 170 A HN 0.385 nan 8.150 nan 0.000 0.446 171 D N -0.937 119.435 120.400 -0.048 0.000 2.340 171 D HA 0.375 5.013 4.640 -0.003 0.000 0.217 171 D C 1.128 177.414 176.300 -0.023 0.000 1.081 171 D CA 1.112 55.096 54.000 -0.028 0.000 0.842 171 D CB -0.003 40.787 40.800 -0.017 0.000 0.934 171 D HN 0.626 nan 8.370 nan 0.000 0.511 172 G N 0.198 108.980 108.800 -0.029 0.000 2.782 172 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.228 172 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.228 172 G C -0.207 174.684 174.900 -0.015 0.000 1.372 172 G CA -0.564 44.523 45.100 -0.022 0.000 0.862 172 G HN 0.115 nan 8.290 nan 0.000 0.547 173 V N 2.642 122.551 119.914 -0.009 0.000 2.614 173 V HA 0.432 4.549 4.120 -0.003 0.000 0.291 173 V C -0.884 175.211 176.094 0.001 0.000 1.049 173 V CA -0.441 61.858 62.300 -0.002 0.000 1.038 173 V CB 0.901 32.724 31.823 0.001 0.000 0.980 173 V HN 0.799 nan 8.190 nan 0.000 0.481 174 P HA 0.309 nan 4.420 nan 0.000 0.272 174 P C -0.406 176.901 177.300 0.011 0.000 1.240 174 P CA -0.392 62.713 63.100 0.008 0.000 0.791 174 P CB 0.382 32.088 31.700 0.009 0.000 0.978 175 A N 1.241 124.071 122.820 0.016 0.000 2.540 175 A HA 0.179 4.497 4.320 -0.003 0.000 0.239 175 A C 0.169 177.769 177.584 0.026 0.000 1.061 175 A CA -0.265 51.785 52.037 0.022 0.000 0.758 175 A CB -0.448 18.568 19.000 0.027 0.000 0.991 175 A HN 0.377 nan 8.150 nan 0.000 0.502 176 V N 6.125 126.058 119.914 0.031 0.000 2.479 176 V HA 0.181 4.299 4.120 -0.003 0.000 0.281 176 V C -1.478 174.655 176.094 0.066 0.000 1.031 176 V CA -0.938 61.386 62.300 0.041 0.000 1.038 176 V CB 0.321 32.175 31.823 0.051 0.000 0.981 176 V HN 0.901 nan 8.190 nan 0.000 0.478 177 P HA 0.165 nan 4.420 nan 0.000 0.266 177 P C -0.110 177.305 177.300 0.193 0.000 1.195 177 P CA -0.154 63.017 63.100 0.118 0.000 0.768 177 P CB 0.575 32.327 31.700 0.087 0.000 0.838 178 A N 2.124 125.040 122.820 0.160 0.000 2.587 178 A HA 0.332 4.650 4.320 -0.003 0.000 0.235 178 A C 1.549 179.219 177.584 0.144 0.000 1.044 178 A CA 0.960 53.073 52.037 0.127 0.000 0.754 178 A CB -1.300 17.757 19.000 0.095 0.000 0.968 178 A HN 1.014 nan 8.150 nan 0.000 0.509 179 G N 0.411 109.220 108.800 0.015 0.000 2.213 179 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.236 179 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.236 179 G C -0.038 174.628 174.900 -0.390 0.000 0.991 179 G CA 0.603 45.587 45.100 -0.194 0.000 0.629 179 G HN 0.976 nan 8.290 nan 0.000 0.517 180 Y N 0.958 121.236 120.300 -0.037 0.000 2.509 180 Y HA 0.733 5.281 4.550 -0.003 0.000 0.341 180 Y C 0.553 176.435 175.900 -0.030 0.000 1.038 180 Y CA -0.415 57.666 58.100 -0.032 0.000 1.089 180 Y CB 2.386 40.834 38.460 -0.020 0.000 1.241 180 Y HN 0.157 nan 8.280 nan 0.000 0.468 181 S N 1.687 117.456 115.700 0.114 0.000 2.599 181 S HA 0.684 5.152 4.470 -0.003 0.000 0.294 181 S C -1.095 173.548 174.600 0.071 0.000 1.094 181 S CA -0.949 57.292 58.200 0.070 0.000 0.931 181 S CB 1.410 64.632 63.200 0.036 0.000 1.093 181 S HN 0.421 nan 8.310 nan 0.000 0.488 182 L N 1.886 123.137 121.223 0.047 0.000 2.344 182 L HA 0.802 5.140 4.340 -0.003 0.000 0.272 182 L C -0.360 176.534 176.870 0.039 0.000 1.035 182 L CA -0.895 53.964 54.840 0.032 0.000 0.807 182 L CB 1.372 43.434 42.059 0.005 0.000 1.237 182 L HN 0.553 nan 8.230 nan 0.000 0.442 183 V N -1.460 118.483 119.914 0.049 0.000 3.102 183 V HA 0.910 5.028 4.120 -0.003 0.000 0.312 183 V C -0.410 175.715 176.094 0.052 0.000 1.135 183 V CA -0.515 61.851 62.300 0.109 0.000 1.022 183 V CB 1.937 33.910 31.823 0.250 0.000 1.056 183 V HN 0.861 nan 8.190 nan 0.000 0.436 184 T N -0.499 114.104 114.554 0.082 0.000 2.903 184 T HA 0.891 5.239 4.350 -0.003 0.000 0.299 184 T C -1.063 173.814 174.700 0.295 0.000 1.093 184 T CA -0.352 61.723 62.100 -0.041 0.000 1.002 184 T CB 2.018 70.620 68.868 -0.443 0.000 1.127 184 T HN 1.898 nan 8.240 nan 0.000 0.488 185 W N -0.034 121.380 121.300 0.190 0.000 3.003 185 W HA 0.861 5.519 4.660 -0.003 0.000 0.362 185 W C -0.002 176.683 176.519 0.277 0.000 1.213 185 W CA -0.855 56.600 57.345 0.182 0.000 1.157 185 W CB 0.577 30.100 29.460 0.106 0.000 1.493 185 W HN 0.951 nan 8.180 nan 0.000 0.589 186 G N -0.287 108.781 108.800 0.446 0.000 3.271 186 G HA2 0.360 4.318 3.960 -0.003 0.000 0.174 186 G HA3 0.360 4.318 3.960 -0.003 0.000 0.174 186 G C 0.723 175.808 174.900 0.309 0.000 1.385 186 G CA 0.211 45.438 45.100 0.212 0.000 0.979 186 G HN 0.899 nan 8.290 nan 0.000 0.610 187 T N -1.159 113.478 114.554 0.139 0.000 2.995 187 T HA 0.123 4.471 4.350 -0.003 0.000 0.269 187 T C 0.805 175.602 174.700 0.162 0.000 1.091 187 T CA 0.667 62.857 62.100 0.150 0.000 1.128 187 T CB -0.077 68.817 68.868 0.044 0.000 0.891 187 T HN 0.058 nan 8.240 nan 0.000 0.492 188 I N 2.365 123.014 120.570 0.131 0.000 2.389 188 I HA 0.291 4.459 4.170 -0.003 0.000 0.288 188 I C 0.002 176.080 176.117 -0.066 0.000 0.999 188 I CA -1.062 60.261 61.300 0.037 0.000 1.129 188 I CB 0.898 38.895 38.000 -0.005 0.000 1.288 188 I HN 0.001 nan 8.210 nan 0.000 0.444 189 T N 8.273 122.706 114.554 -0.202 0.000 2.871 189 T HA 0.100 4.448 4.350 -0.003 0.000 0.296 189 T C -2.155 172.241 174.700 -0.506 0.000 0.998 189 T CA -0.308 61.447 62.100 -0.574 0.000 1.162 189 T CB -0.268 68.363 68.868 -0.396 0.000 0.947 189 T HN 0.327 nan 8.240 nan 0.000 0.536 190 P HA 0.077 nan 4.420 nan 0.000 0.266 190 P C 0.545 177.574 177.300 -0.451 0.000 1.195 190 P CA -0.234 62.572 63.100 -0.489 0.000 0.768 190 P CB 0.481 31.813 31.700 -0.613 0.000 0.838 191 D N 1.783 121.990 120.400 -0.321 0.000 2.172 191 D HA -0.228 4.410 4.640 -0.003 0.000 0.196 191 D C 1.555 177.673 176.300 -0.304 0.000 0.999 191 D CA 1.593 55.442 54.000 -0.252 0.000 0.856 191 D CB -0.316 40.373 40.800 -0.185 0.000 0.934 191 D HN 0.671 nan 8.370 nan 0.000 0.453 192 E N -0.506 119.423 120.200 -0.453 0.000 2.347 192 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 192 E C 1.097 177.462 176.600 -0.392 0.000 1.008 192 E CA 0.665 56.795 56.400 -0.450 0.000 0.852 192 E CB -0.339 29.048 29.700 -0.523 0.000 0.783 192 E HN 0.480 nan 8.360 nan 0.000 0.505 193 Y N -0.356 119.756 120.300 -0.313 0.000 2.467 193 Y HA 0.417 4.965 4.550 -0.003 0.000 0.250 193 Y C 2.354 178.065 175.900 -0.314 0.000 1.155 193 Y CA -0.346 57.543 58.100 -0.351 0.000 1.249 193 Y CB 0.551 38.648 38.460 -0.605 0.000 1.146 193 Y HN 0.167 nan 8.280 nan 0.000 0.524 194 A N 0.425 123.148 122.820 -0.162 0.000 1.865 194 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 194 A C 2.192 179.738 177.584 -0.063 0.000 1.191 194 A CA 2.219 54.180 52.037 -0.127 0.000 0.623 194 A CB -1.047 17.884 19.000 -0.115 0.000 0.826 194 A HN 0.206 nan 8.150 nan 0.000 0.444 195 V N 0.487 120.374 119.914 -0.046 0.000 2.270 195 V HA -0.144 3.974 4.120 -0.003 0.000 0.245 195 V C -0.077 176.017 176.094 0.000 0.000 1.043 195 V CA 2.359 64.650 62.300 -0.015 0.000 1.014 195 V CB -1.725 30.090 31.823 -0.014 0.000 0.645 195 V HN 0.375 nan 8.190 nan 0.000 0.447 196 P HA -0.133 nan 4.420 nan 0.000 0.214 196 P C 1.973 179.276 177.300 0.006 0.000 1.163 196 P CA 1.451 64.559 63.100 0.013 0.000 0.889 196 P CB -0.160 31.556 31.700 0.027 0.000 0.790 197 V N 0.563 120.442 119.914 -0.057 0.000 2.282 197 V HA -0.303 3.815 4.120 -0.003 0.000 0.249 197 V C 2.618 178.730 176.094 0.030 0.000 1.057 197 V CA 2.701 64.938 62.300 -0.105 0.000 1.032 197 V CB -1.812 29.866 31.823 -0.243 0.000 0.645 197 V HN 0.310 nan 8.190 nan 0.000 0.447 198 S N -0.585 115.133 115.700 0.030 0.000 2.447 198 S HA -0.179 4.289 4.470 -0.003 0.000 0.233 198 S C 1.663 176.306 174.600 0.072 0.000 1.006 198 S CA 1.651 59.889 58.200 0.063 0.000 0.957 198 S CB -0.349 62.882 63.200 0.051 0.000 0.773 198 S HN 0.756 nan 8.310 nan 0.000 0.507 199 E N -0.193 120.049 120.200 0.072 0.000 2.481 199 E HA 0.227 4.575 4.350 -0.003 0.000 0.198 199 E C -0.520 176.157 176.600 0.128 0.000 1.027 199 E CA -0.268 56.182 56.400 0.084 0.000 0.900 199 E CB 0.208 29.950 29.700 0.070 0.000 0.993 199 E HN 0.311 nan 8.360 nan 0.000 0.482 200 L N 1.790 123.106 121.223 0.155 0.000 2.415 200 L HA 0.079 4.417 4.340 -0.003 0.000 0.269 200 L C -0.048 176.942 176.870 0.201 0.000 1.244 200 L CA 1.077 56.053 54.840 0.227 0.000 1.113 200 L CB -0.750 41.468 42.059 0.266 0.000 1.352 200 L HN 0.104 nan 8.230 nan 0.000 0.433 201 E N 1.445 121.738 120.200 0.155 0.000 4.528 201 E HA -0.027 4.321 4.350 -0.003 0.000 0.390 201 E C -1.233 175.406 176.600 0.064 0.000 0.596 201 E CA -0.055 56.401 56.400 0.094 0.000 1.567 201 E CB -0.570 29.188 29.700 0.097 0.000 1.916 201 E HN 0.368 nan 8.360 nan 0.000 0.296 212 A N -0.088 122.734 122.820 0.004 0.000 2.594 212 A HA 0.586 4.904 4.320 -0.003 0.000 0.287 212 A C 1.170 178.758 177.584 0.006 0.000 1.227 212 A CA 0.263 52.302 52.037 0.004 0.000 0.952 212 A CB 0.415 19.416 19.000 0.002 0.000 1.161 212 A HN 0.719 nan 8.150 nan 0.000 0.524 213 A N -0.279 122.545 122.820 0.006 0.000 2.225 213 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 213 A C 1.808 179.397 177.584 0.009 0.000 1.164 213 A CA 1.353 53.393 52.037 0.006 0.000 0.710 213 A CB -0.354 18.648 19.000 0.002 0.000 0.780 213 A HN 0.646 nan 8.150 nan 0.000 0.473 214 Q N -1.008 118.798 119.800 0.010 0.000 2.167 214 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 214 Q C 1.812 177.823 176.000 0.018 0.000 0.970 214 Q CA 1.300 57.110 55.803 0.013 0.000 0.855 214 Q CB -0.051 28.692 28.738 0.008 0.000 0.911 214 Q HN 0.574 nan 8.270 nan 0.000 0.438 215 E N -0.133 120.076 120.200 0.016 0.000 2.106 215 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 215 E C 1.933 178.556 176.600 0.038 0.000 0.984 215 E CA 0.827 57.239 56.400 0.021 0.000 0.806 215 E CB -0.009 29.699 29.700 0.013 0.000 0.750 215 E HN 0.161 nan 8.360 nan 0.000 0.458 216 V N 0.647 120.582 119.914 0.036 0.000 2.295 216 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 216 V C 2.315 178.458 176.094 0.082 0.000 1.049 216 V CA 1.965 64.297 62.300 0.053 0.000 1.024 216 V CB -0.568 31.273 31.823 0.031 0.000 0.648 216 V HN 0.163 nan 8.190 nan 0.000 0.447 217 R N 0.181 120.712 120.500 0.051 0.000 2.088 217 R HA -0.164 4.174 4.340 -0.003 0.000 0.232 217 R C 2.552 178.926 176.300 0.123 0.000 1.136 217 R CA 2.155 58.294 56.100 0.065 0.000 0.926 217 R CB -1.032 29.286 30.300 0.031 0.000 0.837 217 R HN 0.470 nan 8.270 nan 0.000 0.429 218 T N 0.235 114.836 114.554 0.078 0.000 2.778 218 T HA -0.188 4.160 4.350 -0.003 0.000 0.269 218 T C 1.857 176.613 174.700 0.093 0.000 1.050 218 T CA 1.860 64.001 62.100 0.068 0.000 1.137 218 T CB -0.204 68.678 68.868 0.024 0.000 0.860 218 T HN 0.276 nan 8.240 nan 0.000 0.468 219 S N -0.688 115.077 115.700 0.107 0.000 2.406 219 S HA -0.008 4.460 4.470 -0.003 0.000 0.224 219 S C 1.770 176.447 174.600 0.129 0.000 1.030 219 S CA 0.296 58.552 58.200 0.092 0.000 0.958 219 S CB -0.383 62.863 63.200 0.075 0.000 0.811 219 S HN 0.622 nan 8.310 nan 0.000 0.489 220 Y N 2.095 122.426 120.300 0.051 0.000 2.145 220 Y HA -0.002 4.546 4.550 -0.003 0.000 0.286 220 Y C 2.458 178.451 175.900 0.154 0.000 1.145 220 Y CA 1.544 59.691 58.100 0.078 0.000 1.148 220 Y CB -0.768 37.748 38.460 0.095 0.000 0.981 220 Y HN 0.333 nan 8.280 nan 0.000 0.507 221 A N 0.700 123.752 122.820 0.388 0.000 1.908 221 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 221 A C 2.352 180.052 177.584 0.193 0.000 1.181 221 A CA 1.934 54.160 52.037 0.315 0.000 0.627 221 A CB -0.893 18.244 19.000 0.227 0.000 0.818 221 A HN 0.566 nan 8.150 nan 0.000 0.445 222 R N -0.406 120.161 120.500 0.111 0.000 2.120 222 R HA -0.180 4.158 4.340 -0.003 0.000 0.234 222 R C 2.236 178.559 176.300 0.038 0.000 1.123 222 R CA 1.774 57.910 56.100 0.060 0.000 0.975 222 R CB -0.281 30.036 30.300 0.028 0.000 0.866 222 R HN 0.722 nan 8.270 nan 0.000 0.446 223 Q N -0.827 118.965 119.800 -0.013 0.000 2.119 223 Q HA -0.148 4.190 4.340 -0.003 0.000 0.201 223 Q C 1.856 177.783 176.000 -0.122 0.000 0.972 223 Q CA 1.340 57.081 55.803 -0.105 0.000 0.847 223 Q CB -0.071 28.531 28.738 -0.228 0.000 0.903 223 Q HN 0.285 nan 8.270 nan 0.000 0.433 224 F N 1.565 121.456 119.950 -0.098 0.000 2.134 224 F HA -0.161 4.364 4.527 -0.003 0.000 0.299 224 F C 2.075 177.876 175.800 0.001 0.000 1.097 224 F CA 1.356 59.328 58.000 -0.047 0.000 1.264 224 F CB -0.103 38.887 39.000 -0.016 0.000 1.001 224 F HN 0.079 nan 8.300 nan 0.000 0.479 225 E N -0.753 119.580 120.200 0.221 0.000 2.110 225 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 225 E C 1.178 177.817 176.600 0.065 0.000 0.988 225 E CA 1.369 57.854 56.400 0.143 0.000 0.804 225 E CB -0.336 29.430 29.700 0.109 0.000 0.745 225 E HN 0.404 nan 8.360 nan 0.000 0.458 229 V N 1.005 120.850 119.914 -0.115 0.000 2.453 229 V HA -0.075 4.043 4.120 -0.003 0.000 0.247 229 V C 2.276 178.190 176.094 -0.301 0.000 1.048 229 V CA 2.435 64.642 62.300 -0.155 0.000 1.049 229 V CB -0.537 31.212 31.823 -0.124 0.000 0.672 229 V HN 0.560 nan 8.190 nan 0.000 0.457 230 G N 0.077 108.523 108.800 -0.591 0.000 2.448 230 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.219 230 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.219 230 G C 1.576 176.147 174.900 -0.549 0.000 1.127 230 G CA 0.313 44.670 45.100 -1.238 0.000 0.766 230 G HN 0.474 nan 8.290 nan 0.000 0.552 231 R N -0.107 120.238 120.500 -0.258 0.000 2.391 231 R HA 0.289 4.627 4.340 -0.003 0.000 0.249 231 R C 1.552 177.836 176.300 -0.026 0.000 0.957 231 R CA 0.355 56.428 56.100 -0.045 0.000 1.093 231 R CB 0.145 30.463 30.300 0.030 0.000 1.156 231 R HN 0.282 nan 8.270 nan 0.000 0.526 232 G N 1.806 110.567 108.800 -0.065 0.000 2.203 232 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.263 232 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.263 232 G C -0.101 174.792 174.900 -0.012 0.000 1.012 232 G CA 0.131 45.213 45.100 -0.030 0.000 0.749 232 G HN 0.312 nan 8.290 nan 0.000 0.512 233 R N -0.472 120.020 120.500 -0.014 0.000 2.349 233 R HA 0.622 4.960 4.340 -0.003 0.000 0.299 233 R C 0.735 177.025 176.300 -0.016 0.000 1.027 233 R CA -0.613 55.491 56.100 0.006 0.000 0.958 233 R CB 0.798 31.114 30.300 0.027 0.000 1.047 233 R HN 0.257 nan 8.270 nan 0.000 0.468 234 R N 0.878 121.365 120.500 -0.021 0.000 2.532 234 R HA 0.654 4.992 4.340 -0.003 0.000 0.272 234 R C -0.901 175.311 176.300 -0.146 0.000 1.032 234 R CA -0.146 55.892 56.100 -0.102 0.000 1.089 234 R CB 1.717 31.957 30.300 -0.100 0.000 1.098 234 R HN 0.724 nan 8.270 nan 0.000 0.526 235 A N 1.486 124.105 122.820 -0.335 0.000 2.520 235 A HA 0.571 4.888 4.320 -0.003 0.000 0.298 235 A C -1.869 175.333 177.584 -0.637 0.000 1.051 235 A CA -0.593 51.262 52.037 -0.304 0.000 0.690 235 A CB 1.025 19.994 19.000 -0.051 0.000 1.281 235 A HN 0.627 nan 8.150 nan 0.000 0.402 236 Y N 0.783 120.939 120.300 -0.240 0.000 2.331 236 Y HA 0.600 5.149 4.550 -0.003 0.000 0.334 236 Y C 0.002 175.733 175.900 -0.282 0.000 0.960 236 Y CA -0.140 57.828 58.100 -0.221 0.000 1.130 236 Y CB 1.855 40.091 38.460 -0.374 0.000 1.164 236 Y HN 0.785 nan 8.280 nan 0.000 0.458 237 H N 0.399 119.447 119.070 -0.035 0.000 2.572 237 H HA 0.648 5.202 4.556 -0.003 0.000 0.359 237 H C -0.740 174.334 175.328 -0.423 0.000 1.134 237 H CA -0.767 55.025 56.048 -0.426 0.000 1.187 237 H CB 1.969 30.948 29.762 -1.305 0.000 1.597 237 H HN 0.516 nan 8.280 nan 0.000 0.524 238 T N 1.887 116.308 114.554 -0.223 0.000 2.841 238 T HA 0.547 4.895 4.350 -0.003 0.000 0.283 238 T C 0.227 174.802 174.700 -0.208 0.000 1.000 238 T CA -0.855 61.123 62.100 -0.204 0.000 0.977 238 T CB 1.424 70.253 68.868 -0.064 0.000 0.979 238 T HN 0.752 nan 8.240 nan 0.000 0.446 239 G N 0.921 109.623 108.800 -0.162 0.000 2.420 239 G HA2 0.665 4.623 3.960 -0.003 0.000 0.331 239 G HA3 0.665 4.623 3.960 -0.003 0.000 0.331 239 G C -0.973 173.939 174.900 0.021 0.000 1.168 239 G CA -0.833 44.265 45.100 -0.002 0.000 0.936 239 G HN 0.921 nan 8.290 nan 0.000 0.479 240 A N 1.162 124.007 122.820 0.041 0.000 2.271 240 A HA 0.674 4.992 4.320 -0.003 0.000 0.317 240 A C -0.420 177.205 177.584 0.068 0.000 1.245 240 A CA -0.463 51.606 52.037 0.054 0.000 0.857 240 A CB 1.230 20.248 19.000 0.030 0.000 1.175 240 A HN 0.766 nan 8.150 nan 0.000 0.512 241 V N 3.624 123.589 119.914 0.086 0.000 2.483 241 V HA 0.227 4.345 4.120 -0.003 0.000 0.295 241 V C 0.318 176.443 176.094 0.050 0.000 1.035 241 V CA -0.595 61.733 62.300 0.047 0.000 0.896 241 V CB 1.505 33.348 31.823 0.034 0.000 0.986 241 V HN 0.931 nan 8.190 nan 0.000 0.447 242 H N 4.304 123.267 119.070 -0.179 0.000 2.782 242 H HA 0.133 4.687 4.556 -0.003 0.000 0.285 242 H C 0.260 175.440 175.328 -0.247 0.000 1.093 242 H CA -0.479 55.317 56.048 -0.420 0.000 1.410 242 H CB 1.068 30.561 29.762 -0.449 0.000 1.439 242 H HN 0.751 nan 8.280 nan 0.000 0.469 243 D N 4.476 124.523 120.400 -0.588 0.000 2.084 243 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 243 D C 2.034 178.129 176.300 -0.342 0.000 0.990 243 D CA 1.487 55.277 54.000 -0.351 0.000 0.826 243 D CB -0.211 40.429 40.800 -0.266 0.000 0.971 243 D HN 0.728 nan 8.370 nan 0.000 0.453 244 A N 0.427 122.932 122.820 -0.524 0.000 2.024 244 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 244 A C 2.200 179.714 177.584 -0.118 0.000 1.164 244 A CA 2.480 54.347 52.037 -0.284 0.000 0.643 244 A CB -0.568 18.283 19.000 -0.248 0.000 0.806 244 A HN 0.412 nan 8.150 nan 0.000 0.451 245 T N -5.594 108.932 114.554 -0.047 0.000 3.001 245 T HA 0.415 4.763 4.350 -0.003 0.000 0.251 245 T C 1.464 176.189 174.700 0.041 0.000 1.040 245 T CA 1.044 63.200 62.100 0.092 0.000 0.985 245 T CB 0.179 69.194 68.868 0.243 0.000 1.011 245 T HN 1.614 nan 8.240 nan 0.000 0.509 246 G N 1.864 110.659 108.800 -0.008 0.000 2.180 246 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.263 246 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.263 246 G C 0.375 175.299 174.900 0.039 0.000 0.989 246 G CA 0.122 45.229 45.100 0.011 0.000 0.692 246 G HN 1.233 nan 8.290 nan 0.000 0.526 247 A N -0.496 122.350 122.820 0.042 0.000 2.407 247 A HA 0.625 4.943 4.320 -0.003 0.000 0.248 247 A C 0.550 178.104 177.584 -0.050 0.000 1.082 247 A CA 0.016 52.052 52.037 -0.002 0.000 0.785 247 A CB 0.610 19.602 19.000 -0.014 0.000 1.020 247 A HN 1.405 nan 8.150 nan 0.000 0.489 248 L N 3.113 124.299 121.223 -0.062 0.000 2.433 248 L HA 0.412 4.750 4.340 -0.003 0.000 0.284 248 L C 1.241 178.063 176.870 -0.079 0.000 1.120 248 L CA 0.827 55.612 54.840 -0.093 0.000 0.879 248 L CB 0.147 42.134 42.059 -0.120 0.000 1.232 248 L HN 0.762 nan 8.230 nan 0.000 0.454 249 A N 3.815 126.587 122.820 -0.081 0.000 2.066 249 A HA 0.521 4.839 4.320 -0.003 0.000 0.218 249 A C 1.019 178.669 177.584 0.108 0.000 1.157 249 A CA 0.954 52.940 52.037 -0.085 0.000 0.670 249 A CB -0.493 18.456 19.000 -0.085 0.000 0.804 249 A HN 0.919 nan 8.150 nan 0.000 0.453 250 G N -2.441 106.440 108.800 0.135 0.000 2.355 250 G HA2 0.508 4.466 3.960 -0.003 0.000 0.296 250 G HA3 0.508 4.466 3.960 -0.003 0.000 0.296 250 G C -1.041 174.040 174.900 0.302 0.000 1.507 250 G CA -0.100 45.122 45.100 0.203 0.000 0.823 250 G HN 1.044 nan 8.290 nan 0.000 0.569 251 Y N -2.075 118.253 120.300 0.047 0.000 2.744 251 Y HA 0.900 5.448 4.550 -0.003 0.000 0.330 251 Y C -0.490 175.418 175.900 0.015 0.000 1.263 251 Y CA -1.024 57.084 58.100 0.014 0.000 1.065 251 Y CB 1.343 39.844 38.460 0.068 0.000 1.306 251 Y HN 0.989 nan 8.280 nan 0.000 0.459 252 T N 0.631 115.095 114.554 -0.150 0.000 2.816 252 T HA 0.763 5.111 4.350 -0.003 0.000 0.299 252 T C -1.437 173.211 174.700 -0.086 0.000 1.230 252 T CA 0.046 62.014 62.100 -0.222 0.000 1.007 252 T CB 1.166 69.955 68.868 -0.132 0.000 1.289 252 T HN 1.520 nan 8.240 nan 0.000 0.508 253 S N 0.544 116.168 115.700 -0.127 0.000 2.638 253 S HA 0.874 5.342 4.470 -0.003 0.000 0.274 253 S C -1.782 172.732 174.600 -0.143 0.000 1.157 253 S CA -0.638 57.425 58.200 -0.228 0.000 0.826 253 S CB 1.618 64.609 63.200 -0.347 0.000 1.139 253 S HN 0.708 nan 8.310 nan 0.000 0.474 254 V N 1.065 120.889 119.914 -0.149 0.000 2.851 254 V HA 0.766 4.884 4.120 -0.003 0.000 0.307 254 V C -0.602 175.494 176.094 0.004 0.000 1.129 254 V CA -0.524 61.762 62.300 -0.023 0.000 0.932 254 V CB 2.019 33.862 31.823 0.034 0.000 1.024 254 V HN 1.051 nan 8.190 nan 0.000 0.426 255 S N 4.077 119.800 115.700 0.038 0.000 2.482 255 S HA 0.685 5.153 4.470 -0.003 0.000 0.303 255 S C -0.905 173.753 174.600 0.096 0.000 1.091 255 S CA -0.624 57.606 58.200 0.049 0.000 1.057 255 S CB 1.164 64.393 63.200 0.048 0.000 1.031 255 S HN 0.627 nan 8.310 nan 0.000 0.485 256 K N 3.532 123.994 120.400 0.103 0.000 2.545 256 K HA 0.288 4.606 4.320 -0.003 0.000 0.252 256 K C -0.360 176.294 176.600 0.089 0.000 0.948 256 K CA -0.394 55.968 56.287 0.124 0.000 0.827 256 K CB 1.447 34.057 32.500 0.184 0.000 1.128 256 K HN 0.914 nan 8.250 nan 0.000 0.429 257 T N 0.318 114.924 114.554 0.087 0.000 2.900 257 T HA 0.033 4.381 4.350 -0.003 0.000 0.307 257 T C 1.435 176.171 174.700 0.060 0.000 1.065 257 T CA -0.086 62.051 62.100 0.063 0.000 1.105 257 T CB 0.743 69.644 68.868 0.055 0.000 0.979 257 T HN 0.476 nan 8.240 nan 0.000 0.544 258 T N 2.231 116.811 114.554 0.042 0.000 2.699 258 T HA 0.057 4.405 4.350 -0.003 0.000 0.268 258 T C 1.266 175.991 174.700 0.042 0.000 1.036 258 T CA 1.580 63.704 62.100 0.039 0.000 1.147 258 T CB -0.807 68.078 68.868 0.028 0.000 0.862 258 T HN 0.944 nan 8.240 nan 0.000 0.446 259 G N 0.270 109.091 108.800 0.035 0.000 2.537 259 G HA2 0.434 4.392 3.960 -0.003 0.000 0.273 259 G HA3 0.434 4.392 3.960 -0.003 0.000 0.273 259 G C -0.445 174.485 174.900 0.051 0.000 1.189 259 G CA -0.721 44.397 45.100 0.029 0.000 0.881 259 G HN 0.558 nan 8.290 nan 0.000 0.535 260 N N -0.021 118.712 118.700 0.055 0.000 2.590 260 N HA -0.143 4.595 4.740 -0.003 0.000 0.273 260 N C -2.332 173.285 175.510 0.178 0.000 1.210 260 N CA 0.116 53.236 53.050 0.117 0.000 0.676 260 N CB -0.225 38.299 38.487 0.062 0.000 0.881 260 N HN 0.323 nan 8.380 nan 0.000 0.550 261 P HA -0.133 nan 4.420 nan 0.000 0.222 261 P C 1.036 178.390 177.300 0.091 0.000 1.147 261 P CA 1.317 64.472 63.100 0.092 0.000 0.790 261 P CB 0.249 31.983 31.700 0.057 0.000 0.780 262 A N -2.964 119.928 122.820 0.121 0.000 2.218 262 A HA 0.065 4.383 4.320 -0.003 0.000 0.209 262 A C 0.279 177.808 177.584 -0.092 0.000 1.168 262 A CA 0.412 52.439 52.037 -0.016 0.000 0.804 262 A CB -0.760 18.171 19.000 -0.115 0.000 0.834 262 A HN 0.118 nan 8.150 nan 0.000 0.482 263 Y N -1.357 118.982 120.300 0.064 0.000 2.468 263 Y HA 0.638 5.186 4.550 -0.003 0.000 0.342 263 Y C 0.341 176.310 175.900 0.114 0.000 1.021 263 Y CA -0.176 58.000 58.100 0.127 0.000 1.079 263 Y CB 1.915 40.468 38.460 0.155 0.000 1.226 263 Y HN 0.195 nan 8.280 nan 0.000 0.460 264 A N 1.934 124.923 122.820 0.281 0.000 2.602 264 A HA 0.741 5.059 4.320 -0.003 0.000 0.290 264 A C -2.477 175.200 177.584 0.155 0.000 1.114 264 A CA -0.669 51.475 52.037 0.179 0.000 0.683 264 A CB 1.628 20.687 19.000 0.098 0.000 1.281 264 A HN 0.606 nan 8.150 nan 0.000 0.416 265 L N 0.549 121.837 121.223 0.109 0.000 2.325 265 L HA 0.704 5.042 4.340 -0.003 0.000 0.281 265 L C -0.211 176.685 176.870 0.042 0.000 1.004 265 L CA -0.256 54.626 54.840 0.069 0.000 0.823 265 L CB 1.720 43.826 42.059 0.078 0.000 1.236 265 L HN 0.807 nan 8.230 nan 0.000 0.415 266 Q N 3.484 123.299 119.800 0.025 0.000 2.294 266 Q HA 0.642 4.980 4.340 -0.003 0.000 0.257 266 Q C -0.046 175.925 176.000 -0.048 0.000 0.955 266 Q CA 0.035 55.845 55.803 0.011 0.000 0.936 266 Q CB 1.411 30.185 28.738 0.059 0.000 1.188 266 Q HN 0.859 nan 8.270 nan 0.000 0.420 270 V N 3.356 123.100 119.914 -0.283 0.000 2.459 270 V HA 0.780 4.898 4.120 -0.003 0.000 0.295 270 V C -0.311 175.782 176.094 -0.001 0.000 1.029 270 V CA -0.720 61.510 62.300 -0.116 0.000 0.874 270 V CB 1.942 33.722 31.823 -0.070 0.000 0.985 270 V HN 0.731 nan 8.190 nan 0.000 0.438 271 V N 3.651 123.596 119.914 0.052 0.000 2.531 271 V HA 0.355 4.473 4.120 -0.003 0.000 0.301 271 V C 0.037 176.233 176.094 0.170 0.000 1.034 271 V CA -0.745 61.623 62.300 0.113 0.000 0.865 271 V CB 1.582 33.448 31.823 0.073 0.000 0.995 271 V HN 0.924 nan 8.190 nan 0.000 0.424 272 H N 4.512 123.670 119.070 0.146 0.000 3.001 272 H HA 0.092 4.645 4.556 -0.003 0.000 0.334 272 H C 1.370 176.781 175.328 0.138 0.000 1.034 272 H CA 0.544 56.690 56.048 0.163 0.000 1.420 272 H CB 0.814 30.721 29.762 0.242 0.000 1.405 272 H HN 0.612 nan 8.280 nan 0.000 0.593 273 R N 2.927 123.176 120.500 -0.417 0.000 2.178 273 R HA -0.221 4.117 4.340 -0.003 0.000 0.257 273 R C 1.457 177.657 176.300 -0.166 0.000 1.163 273 R CA 2.279 58.203 56.100 -0.292 0.000 0.981 273 R CB 0.006 30.099 30.300 -0.344 0.000 0.878 273 R HN 0.746 nan 8.270 nan 0.000 0.454 274 E N -0.962 119.171 120.200 -0.111 0.000 2.479 274 E HA -0.003 4.345 4.350 -0.003 0.000 0.193 274 E C 0.122 176.563 176.600 -0.265 0.000 1.049 274 E CA 0.180 56.524 56.400 -0.094 0.000 0.870 274 E CB 0.414 30.076 29.700 -0.064 0.000 0.944 274 E HN 0.446 nan 8.360 nan 0.000 0.492 275 H N 0.259 119.463 119.070 0.224 0.000 2.528 275 H HA 0.311 4.865 4.556 -0.003 0.000 0.256 275 H C -0.135 175.331 175.328 0.230 0.000 1.204 275 H CA -0.172 56.031 56.048 0.257 0.000 0.955 275 H CB 0.304 30.226 29.762 0.266 0.000 1.817 275 H HN -0.082 nan 8.280 nan 0.000 0.579 276 R N -0.625 119.994 120.500 0.199 0.000 2.596 276 R HA 0.418 4.756 4.340 -0.003 0.000 0.267 276 R C 0.778 177.074 176.300 -0.007 0.000 1.026 276 R CA 0.407 56.563 56.100 0.093 0.000 1.087 276 R CB 1.124 31.437 30.300 0.021 0.000 1.132 276 R HN 0.482 nan 8.270 nan 0.000 0.531 277 G N 0.709 109.458 108.800 -0.085 0.000 2.131 277 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.223 277 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.223 277 G C -0.078 174.593 174.900 -0.382 0.000 0.990 277 G CA 0.158 45.114 45.100 -0.240 0.000 0.671 277 G HN 0.793 nan 8.290 nan 0.000 0.521 278 H N -0.996 118.053 119.070 -0.035 0.000 3.052 278 H HA 0.546 5.100 4.556 -0.003 0.000 0.257 278 H C 1.529 176.811 175.328 -0.078 0.000 1.193 278 H CA 0.507 56.518 56.048 -0.061 0.000 1.072 278 H CB 0.963 30.639 29.762 -0.144 0.000 1.685 278 H HN 1.364 nan 8.280 nan 0.000 0.630 279 A N 0.527 123.362 122.820 0.026 0.000 2.847 279 A HA -0.257 4.061 4.320 -0.003 0.000 0.263 279 A C 1.264 178.842 177.584 -0.010 0.000 1.391 279 A CA 0.805 52.845 52.037 0.005 0.000 0.866 279 A CB -2.177 16.829 19.000 0.010 0.000 1.057 279 A HN 0.309 nan 8.150 nan 0.000 0.673 280 L N -0.595 120.613 121.223 -0.025 0.000 2.079 280 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 280 L C 2.557 179.407 176.870 -0.033 0.000 1.081 280 L CA 2.793 57.595 54.840 -0.063 0.000 0.752 280 L CB -1.284 40.717 42.059 -0.098 0.000 0.896 280 L HN 0.658 nan 8.230 nan 0.000 0.433 281 G N -2.275 106.514 108.800 -0.019 0.000 2.421 281 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 281 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 281 G C 1.553 176.443 174.900 -0.017 0.000 1.171 281 G CA 1.208 46.294 45.100 -0.022 0.000 0.775 281 G HN 0.375 nan 8.290 nan 0.000 0.543 282 T N 1.031 115.581 114.554 -0.007 0.000 2.821 282 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 282 T C 2.243 176.944 174.700 0.002 0.000 1.046 282 T CA 1.021 63.123 62.100 0.004 0.000 1.139 282 T CB -0.208 68.666 68.868 0.010 0.000 0.871 282 T HN 0.121 nan 8.240 nan 0.000 0.454 283 L N 1.194 122.413 121.223 -0.006 0.000 2.013 283 L HA -0.075 4.263 4.340 -0.003 0.000 0.212 283 L C 2.026 178.892 176.870 -0.007 0.000 1.073 283 L CA 1.642 56.478 54.840 -0.007 0.000 0.753 283 L CB -0.926 41.122 42.059 -0.019 0.000 0.890 283 L HN 0.116 nan 8.230 nan 0.000 0.432 284 L N -0.200 121.014 121.223 -0.015 0.000 1.989 284 L HA -0.245 4.093 4.340 -0.003 0.000 0.211 284 L C 2.574 179.439 176.870 -0.009 0.000 1.071 284 L CA 1.865 56.694 54.840 -0.017 0.000 0.749 284 L CB -1.284 40.757 42.059 -0.031 0.000 0.890 284 L HN 0.329 nan 8.230 nan 0.000 0.431 285 K N -0.825 119.572 120.400 -0.006 0.000 2.009 285 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 285 K C 2.130 178.745 176.600 0.025 0.000 1.049 285 K CA 1.288 57.583 56.287 0.015 0.000 0.929 285 K CB -0.335 32.184 32.500 0.032 0.000 0.714 285 K HN 0.224 nan 8.250 nan 0.000 0.440 286 L N 0.286 121.521 121.223 0.020 0.000 2.005 286 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 286 L C 2.619 179.498 176.870 0.015 0.000 1.072 286 L CA 1.139 55.988 54.840 0.015 0.000 0.744 286 L CB -0.591 41.474 42.059 0.010 0.000 0.895 286 L HN 0.236 nan 8.230 nan 0.000 0.433 287 A N -0.216 122.613 122.820 0.016 0.000 1.940 287 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 287 A C 2.104 179.723 177.584 0.059 0.000 1.176 287 A CA 2.133 54.184 52.037 0.023 0.000 0.631 287 A CB -0.802 18.201 19.000 0.006 0.000 0.814 287 A HN 0.553 nan 8.150 nan 0.000 0.446 288 N N -0.727 118.010 118.700 0.063 0.000 2.354 288 N HA -0.083 4.655 4.740 -0.003 0.000 0.179 288 N C 1.720 177.288 175.510 0.096 0.000 1.021 288 N CA 0.992 54.122 53.050 0.132 0.000 0.887 288 N CB -0.065 38.469 38.487 0.078 0.000 0.974 288 N HN 0.362 nan 8.380 nan 0.000 0.437 289 L N 2.258 123.502 121.223 0.035 0.000 1.994 289 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 289 L C 2.345 179.201 176.870 -0.023 0.000 1.071 289 L CA 1.786 56.618 54.840 -0.013 0.000 0.745 289 L CB -0.927 41.122 42.059 -0.017 0.000 0.892 289 L HN 0.168 nan 8.230 nan 0.000 0.431 290 E N -1.448 118.758 120.200 0.010 0.000 2.065 290 E HA -0.364 3.984 4.350 -0.003 0.000 0.201 290 E C 2.268 178.909 176.600 0.068 0.000 1.016 290 E CA 1.967 58.377 56.400 0.017 0.000 0.818 290 E CB -0.522 29.193 29.700 0.025 0.000 0.749 290 E HN 0.566 nan 8.360 nan 0.000 0.453 291 Y N 1.154 121.435 120.300 -0.031 0.000 2.069 291 Y HA -0.291 4.257 4.550 -0.003 0.000 0.278 291 Y C 2.204 178.059 175.900 -0.075 0.000 1.175 291 Y CA 1.622 59.732 58.100 0.017 0.000 1.134 291 Y CB -0.854 37.645 38.460 0.066 0.000 0.965 291 Y HN -0.027 nan 8.280 nan 0.000 0.498 292 V N -0.330 119.390 119.914 -0.323 0.000 2.287 292 V HA -0.310 3.808 4.120 -0.003 0.000 0.248 292 V C 2.438 178.261 176.094 -0.451 0.000 1.053 292 V CA 1.925 63.775 62.300 -0.750 0.000 1.027 292 V CB -0.832 30.697 31.823 -0.491 0.000 0.646 292 V HN 0.320 nan 8.190 nan 0.000 0.447 293 L N -0.606 120.477 121.223 -0.234 0.000 2.217 293 L HA -0.001 4.337 4.340 -0.003 0.000 0.211 293 L C 2.400 179.175 176.870 -0.158 0.000 1.107 293 L CA 1.481 56.220 54.840 -0.169 0.000 0.783 293 L CB -1.121 40.867 42.059 -0.118 0.000 0.919 293 L HN 0.225 nan 8.230 nan 0.000 0.442 294 R N -1.236 119.164 120.500 -0.166 0.000 2.159 294 R HA -0.140 4.198 4.340 -0.003 0.000 0.237 294 R C 1.449 177.527 176.300 -0.369 0.000 1.131 294 R CA 1.173 57.131 56.100 -0.237 0.000 0.982 294 R CB 0.018 30.187 30.300 -0.219 0.000 0.868 294 R HN 0.512 nan 8.270 nan 0.000 0.453 295 H N -2.363 116.618 119.070 -0.148 0.000 2.827 295 H HA 0.160 4.714 4.556 -0.003 0.000 0.269 295 H C -0.046 175.234 175.328 -0.081 0.000 1.031 295 H CA 0.172 56.175 56.048 -0.074 0.000 1.202 295 H CB 1.189 30.951 29.762 0.001 0.000 1.511 295 H HN 0.058 nan 8.280 nan 0.000 0.517 296 E N 1.053 121.212 120.200 -0.069 0.000 4.230 296 E HA 0.140 4.488 4.350 -0.003 0.000 0.216 296 E C -1.851 174.703 176.600 -0.077 0.000 1.132 296 E CA -1.466 54.895 56.400 -0.064 0.000 1.404 296 E CB 0.749 30.376 29.700 -0.122 0.000 1.183 296 E HN 0.108 nan 8.360 nan 0.000 0.431 297 P HA -0.199 nan 4.420 nan 0.000 0.218 297 P C 0.604 177.871 177.300 -0.055 0.000 1.146 297 P CA 1.134 64.195 63.100 -0.065 0.000 0.813 297 P CB 0.422 32.090 31.700 -0.053 0.000 0.778 298 E N -0.701 119.476 120.200 -0.039 0.000 2.481 298 E HA 0.049 4.397 4.350 -0.003 0.000 0.195 298 E C 0.248 176.819 176.600 -0.048 0.000 1.047 298 E CA -0.246 56.133 56.400 -0.036 0.000 0.867 298 E CB 0.020 29.711 29.700 -0.014 0.000 0.858 298 E HN 0.043 nan 8.360 nan 0.000 0.513 299 V N 1.295 121.177 119.914 -0.054 0.000 2.599 299 V HA -0.056 4.062 4.120 -0.003 0.000 0.300 299 V C 1.000 177.040 176.094 -0.089 0.000 1.034 299 V CA 0.833 63.096 62.300 -0.062 0.000 1.115 299 V CB 1.083 32.869 31.823 -0.061 0.000 0.934 299 V HN 0.164 nan 8.190 nan 0.000 0.485 300 R N 3.114 123.542 120.500 -0.119 0.000 2.561 300 R HA 0.435 4.773 4.340 -0.003 0.000 0.213 300 R C -0.454 175.759 176.300 -0.146 0.000 0.885 300 R CA 0.252 56.270 56.100 -0.137 0.000 1.002 300 R CB 0.424 30.628 30.300 -0.160 0.000 1.432 300 R HN 0.618 nan 8.270 nan 0.000 0.651 301 L N 1.541 122.657 121.223 -0.178 0.000 2.316 301 L HA 0.569 4.907 4.340 -0.003 0.000 0.280 301 L C -1.043 175.931 176.870 0.173 0.000 1.006 301 L CA -0.954 53.838 54.840 -0.080 0.000 0.836 301 L CB 2.140 43.946 42.059 -0.422 0.000 1.221 301 L HN -0.272 nan 8.230 nan 0.000 0.418 302 V N 2.714 122.739 119.914 0.186 0.000 2.495 302 V HA 0.395 4.513 4.120 -0.003 0.000 0.298 302 V C -0.095 176.028 176.094 0.048 0.000 1.031 302 V CA -0.676 61.702 62.300 0.130 0.000 0.871 302 V CB 1.915 33.766 31.823 0.047 0.000 0.988 302 V HN 0.813 nan 8.190 nan 0.000 0.432 303 E N 2.398 122.489 120.200 -0.182 0.000 2.221 303 E HA 0.825 5.173 4.350 -0.003 0.000 0.268 303 E C -0.818 175.632 176.600 -0.250 0.000 0.933 303 E CA -0.680 55.350 56.400 -0.616 0.000 0.809 303 E CB 2.545 31.500 29.700 -1.242 0.000 1.190 303 E HN 0.498 nan 8.360 nan 0.000 0.406 304 T N -0.196 114.157 114.554 -0.336 0.000 2.792 304 T HA 0.673 5.021 4.350 -0.003 0.000 0.303 304 T C -1.995 172.520 174.700 -0.309 0.000 1.310 304 T CA -0.265 61.651 62.100 -0.307 0.000 1.007 304 T CB 1.647 70.211 68.868 -0.508 0.000 1.335 304 T HN 0.786 nan 8.240 nan 0.000 0.504 305 A N 2.659 125.322 122.820 -0.261 0.000 2.427 305 A HA 0.812 5.130 4.320 -0.003 0.000 0.298 305 A C -1.053 176.438 177.584 -0.156 0.000 1.036 305 A CA -0.786 51.091 52.037 -0.267 0.000 0.701 305 A CB 1.243 20.000 19.000 -0.406 0.000 1.250 305 A HN 0.713 nan 8.150 nan 0.000 0.412 306 N N 0.563 119.182 118.700 -0.135 0.000 2.381 306 N HA 0.624 5.362 4.740 -0.003 0.000 0.294 306 N C -0.191 175.323 175.510 0.008 0.000 1.216 306 N CA -0.374 52.640 53.050 -0.061 0.000 0.803 306 N CB 2.086 40.522 38.487 -0.085 0.000 1.372 306 N HN 0.864 nan 8.380 nan 0.000 0.500 307 A N 0.617 123.465 122.820 0.047 0.000 2.524 307 A HA 0.016 4.334 4.320 -0.003 0.000 0.250 307 A C 1.372 178.999 177.584 0.072 0.000 1.078 307 A CA -0.037 52.054 52.037 0.090 0.000 0.761 307 A CB -0.313 18.739 19.000 0.087 0.000 1.012 307 A HN 0.807 nan 8.150 nan 0.000 0.500 308 E N 2.323 122.570 120.200 0.079 0.000 2.333 308 E HA -0.228 4.120 4.350 -0.003 0.000 0.198 308 E C 0.414 177.101 176.600 0.146 0.000 1.007 308 E CA 1.267 57.712 56.400 0.076 0.000 0.845 308 E CB -0.096 29.637 29.700 0.056 0.000 0.766 308 E HN 0.765 nan 8.360 nan 0.000 0.507 309 D N 0.662 121.131 120.400 0.116 0.000 2.340 309 D HA -0.095 4.543 4.640 -0.003 0.000 0.220 309 D C 0.253 176.588 176.300 0.058 0.000 1.039 309 D CA -0.035 54.014 54.000 0.082 0.000 0.866 309 D CB -0.272 40.550 40.800 0.038 0.000 0.913 309 D HN 0.018 nan 8.370 nan 0.000 0.523 310 N N 0.703 119.473 118.700 0.116 0.000 3.112 310 N HA 0.044 4.782 4.740 -0.003 0.000 0.270 310 N C 0.408 176.005 175.510 0.145 0.000 1.385 310 N CA -0.304 52.794 53.050 0.080 0.000 0.986 310 N CB -0.223 38.288 38.487 0.041 0.000 1.261 310 N HN 0.218 nan 8.380 nan 0.000 0.495 311 H N -0.300 118.760 119.070 -0.017 0.000 2.387 311 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 311 H C -1.197 174.117 175.328 -0.024 0.000 1.099 311 H CA 0.375 56.411 56.048 -0.020 0.000 1.315 311 H CB -0.299 29.454 29.762 -0.016 0.000 1.380 311 H HN 0.470 nan 8.280 nan 0.000 0.513 315 A N 1.201 124.002 122.820 -0.032 0.000 1.897 315 A HA -0.039 4.279 4.320 -0.003 0.000 0.215 315 A C 2.179 179.757 177.584 -0.010 0.000 1.181 315 A CA 1.924 53.948 52.037 -0.021 0.000 0.620 315 A CB -0.611 18.385 19.000 -0.006 0.000 0.821 315 A HN 0.149 nan 8.150 nan 0.000 0.443 316 V N 1.103 121.010 119.914 -0.011 0.000 2.282 316 V HA -0.372 3.746 4.120 -0.003 0.000 0.249 316 V C 2.184 178.288 176.094 0.017 0.000 1.057 316 V CA 2.463 64.762 62.300 -0.002 0.000 1.032 316 V CB -1.282 30.532 31.823 -0.015 0.000 0.645 316 V HN 0.662 nan 8.190 nan 0.000 0.447 317 N N 0.123 118.813 118.700 -0.017 0.000 2.166 317 N HA -0.149 4.589 4.740 -0.003 0.000 0.186 317 N C 1.918 177.531 175.510 0.172 0.000 1.019 317 N CA 1.173 54.244 53.050 0.036 0.000 0.856 317 N CB -0.316 38.022 38.487 -0.249 0.000 0.993 317 N HN 0.512 nan 8.380 nan 0.000 0.426 318 A N 1.274 124.134 122.820 0.066 0.000 1.902 318 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 318 A C 2.306 179.900 177.584 0.016 0.000 1.181 318 A CA 1.546 53.611 52.037 0.047 0.000 0.623 318 A CB -0.842 18.155 19.000 -0.006 0.000 0.818 318 A HN 0.333 nan 8.150 nan 0.000 0.443 319 A N -1.292 121.540 122.820 0.020 0.000 2.131 319 A HA 0.009 4.327 4.320 -0.003 0.000 0.220 319 A C 1.645 179.254 177.584 0.042 0.000 1.158 319 A CA 1.517 53.561 52.037 0.011 0.000 0.665 319 A CB -0.310 18.703 19.000 0.022 0.000 0.795 319 A HN 0.390 nan 8.150 nan 0.000 0.460 320 L N -1.717 119.564 121.223 0.095 0.000 2.640 320 L HA 0.324 4.662 4.340 -0.003 0.000 0.230 320 L C 1.590 178.509 176.870 0.082 0.000 1.123 320 L CA 0.946 55.869 54.840 0.139 0.000 0.900 320 L CB -0.188 41.995 42.059 0.207 0.000 1.146 320 L HN 0.598 nan 8.230 nan 0.000 0.484 321 G N -1.265 107.505 108.800 -0.050 0.000 2.141 321 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.242 321 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.242 321 G C 0.261 175.095 174.900 -0.110 0.000 0.982 321 G CA -0.361 44.627 45.100 -0.186 0.000 0.662 321 G HN 0.172 nan 8.290 nan 0.000 0.527 322 F N 2.010 121.936 119.950 -0.041 0.000 2.504 322 F HA 0.440 4.965 4.527 -0.003 0.000 0.369 322 F C 1.088 176.863 175.800 -0.042 0.000 1.082 322 F CA 0.108 58.084 58.000 -0.040 0.000 1.216 322 F CB 0.629 39.585 39.000 -0.073 0.000 1.108 322 F HN 0.177 nan 8.300 nan 0.000 0.554 323 E N 5.062 125.350 120.200 0.147 0.000 2.204 323 E HA 0.320 4.667 4.350 -0.003 0.000 0.276 323 E C -2.553 174.118 176.600 0.119 0.000 0.974 323 E CA -2.398 54.064 56.400 0.104 0.000 0.815 323 E CB 0.932 30.690 29.700 0.095 0.000 1.119 323 E HN 0.223 nan 8.360 nan 0.000 0.393 324 P HA -0.016 nan 4.420 nan 0.000 0.271 324 P C -1.054 176.305 177.300 0.099 0.000 1.233 324 P CA 0.394 63.513 63.100 0.032 0.000 0.764 324 P CB 0.215 31.901 31.700 -0.022 0.000 0.825 325 Y N 3.764 124.061 120.300 -0.006 0.000 2.583 325 Y HA 0.113 4.660 4.550 -0.004 0.000 0.270 325 Y C 0.315 176.259 175.900 0.073 0.000 1.113 325 Y CA 0.793 58.931 58.100 0.064 0.000 1.307 325 Y CB 0.537 39.112 38.460 0.192 0.000 1.369 325 Y HN 0.317 nan 8.280 nan 0.000 0.506 326 D N -0.741 119.777 120.400 0.196 0.000 2.592 326 D HA 0.309 4.947 4.640 -0.003 0.000 0.263 326 D C -1.392 174.989 176.300 0.135 0.000 1.132 326 D CA -0.951 53.152 54.000 0.172 0.000 0.996 326 D CB 1.317 42.333 40.800 0.361 0.000 1.442 326 D HN 0.039 nan 8.370 nan 0.000 0.486 327 R N -0.014 120.591 120.500 0.174 0.000 2.409 327 R HA 0.317 4.655 4.340 -0.003 0.000 0.313 327 R C -1.239 175.232 176.300 0.284 0.000 0.953 327 R CA -0.772 55.406 56.100 0.129 0.000 0.849 327 R CB 0.774 31.123 30.300 0.081 0.000 1.171 327 R HN 0.400 nan 8.270 nan 0.000 0.458 328 W N 5.309 126.582 121.300 -0.045 0.000 2.226 328 W HA 0.227 4.885 4.660 -0.003 0.000 0.379 328 W C -0.356 175.910 176.519 -0.422 0.000 0.923 328 W CA -0.740 56.519 57.345 -0.144 0.000 1.524 328 W CB 0.423 29.814 29.460 -0.115 0.000 1.552 328 W HN 0.169 nan 8.180 nan 0.000 0.337 329 V N 4.843 124.727 119.914 -0.051 0.000 2.546 329 V HA 0.275 4.393 4.120 -0.003 0.000 0.284 329 V C -0.013 176.034 176.094 -0.078 0.000 1.050 329 V CA -0.671 61.548 62.300 -0.136 0.000 0.981 329 V CB 0.326 32.263 31.823 0.190 0.000 0.990 329 V HN -0.001 nan 8.190 nan 0.000 0.474 330 F N 2.892 123.003 119.950 0.270 0.000 2.408 330 F HA 0.634 5.159 4.527 -0.003 0.000 0.344 330 F C -0.267 175.708 175.800 0.292 0.000 1.112 330 F CA -0.961 57.213 58.000 0.290 0.000 1.096 330 F CB 0.990 40.093 39.000 0.171 0.000 1.129 330 F HN 0.423 nan 8.300 nan 0.000 0.486 331 W N 0.686 122.145 121.300 0.265 0.000 2.882 331 W HA 0.704 5.362 4.660 -0.004 0.000 0.345 331 W C -0.512 176.127 176.519 0.201 0.000 1.125 331 W CA -1.072 56.387 57.345 0.190 0.000 1.167 331 W CB 1.694 31.227 29.460 0.121 0.000 1.431 331 W HN 0.498 nan 8.180 nan 0.000 0.543 332 T N -0.917 113.885 114.554 0.414 0.000 2.896 332 T HA 0.961 5.309 4.350 -0.003 0.000 0.297 332 T C -0.840 174.072 174.700 0.353 0.000 1.108 332 T CA -0.877 61.415 62.100 0.319 0.000 1.004 332 T CB 2.120 71.116 68.868 0.214 0.000 1.159 332 T HN 0.969 nan 8.240 nan 0.000 0.499 333 A N 0.769 123.781 122.820 0.320 0.000 2.610 333 A HA 0.710 5.028 4.320 -0.003 0.000 0.291 333 A C -1.166 176.552 177.584 0.223 0.000 1.086 333 A CA -1.007 51.232 52.037 0.337 0.000 0.677 333 A CB 1.123 20.433 19.000 0.518 0.000 1.278 333 A HN 0.872 nan 8.150 nan 0.000 0.414 334 E N 0.520 120.837 120.200 0.194 0.000 2.313 334 E HA 0.436 4.784 4.350 -0.003 0.000 0.276 334 E C 1.122 177.761 176.600 0.065 0.000 1.031 334 E CA 0.191 56.657 56.400 0.110 0.000 0.857 334 E CB 1.573 31.332 29.700 0.098 0.000 1.040 334 E HN 0.756 nan 8.360 nan 0.000 0.408 335 A N 3.526 126.351 122.820 0.007 0.000 1.969 335 A HA 0.108 4.426 4.320 -0.003 0.000 0.218 335 A C 1.131 178.688 177.584 -0.045 0.000 1.169 335 A CA 1.318 53.320 52.037 -0.059 0.000 0.635 335 A CB -0.764 18.197 19.000 -0.064 0.000 0.810 335 A HN 0.888 nan 8.150 nan 0.000 0.445 336 G N -1.541 107.255 108.800 -0.007 0.000 2.757 336 G HA2 0.017 3.975 3.960 -0.003 0.000 0.638 336 G HA3 0.017 3.975 3.960 -0.003 0.000 0.638 336 G C -2.974 171.917 174.900 -0.015 0.000 1.344 336 G CA -0.399 44.703 45.100 0.002 0.000 0.855 336 G HN 0.485 nan 8.290 nan 0.000 0.537 337 P HA 0.461 nan 4.420 nan 0.000 0.278 337 P C 0.506 177.788 177.300 -0.029 0.000 1.238 337 P CA -0.163 62.927 63.100 -0.016 0.000 0.794 337 P CB 1.422 33.117 31.700 -0.008 0.000 0.955 338 S N -0.197 115.482 115.700 -0.034 0.000 2.603 338 S HA 0.074 4.542 4.470 -0.003 0.000 0.220 338 S C 0.363 174.944 174.600 -0.033 0.000 0.967 338 S CA 0.533 58.707 58.200 -0.043 0.000 0.920 338 S CB -0.269 62.903 63.200 -0.048 0.000 0.773 338 S HN 0.523 nan 8.310 nan 0.000 0.529 339 D N 0.000 120.386 120.400 -0.023 0.000 6.856 339 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 339 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 339 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683