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 3fgn_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMTILVVTG TGTGVGKTVV CAALASAARQ AGIDVAVCKP VQTGTARGDD DATA SEQUENCE DLAEVGRLAG VTQLAGLARY PQPMAPAAAA EHAGMALPAR DQIVRLIADL DATA SEQUENCE DRPGRLTLVE GAGGLLVELA EPGVTLRDVA VDVAAAALVV VTADLGTLNH DATA SEQUENCE TKLTLEALAA QQVSCAGLVI GSWPDPPGLV AASNRSALAR IAMVRAALPA DATA SEQUENCE GAASLDAGDF AAMSAAAFDR NWVAGLVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.487 174.600 -0.189 0.000 1.055 -1 S CA 0.000 58.066 58.200 -0.224 0.000 1.107 -1 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 0 H N 1.211 120.272 119.070 -0.014 0.000 2.448 0 H HA 0.341 4.898 4.556 0.001 0.000 0.292 0 H C 0.745 176.060 175.328 -0.022 0.000 1.035 0 H CA 0.581 56.619 56.048 -0.017 0.000 1.349 0 H CB 0.035 29.788 29.762 -0.016 0.000 1.425 0 H HN 0.381 nan 8.280 nan 0.000 0.539 1 M N 1.278 120.916 119.600 0.064 0.000 2.252 1 M HA 0.002 4.483 4.480 0.001 0.000 0.333 1 M C 0.102 176.402 176.300 -0.001 0.000 1.111 1 M CA 0.481 55.792 55.300 0.020 0.000 1.140 1 M CB 0.659 33.258 32.600 -0.002 0.000 1.538 1 M HN 0.062 nan 8.290 nan 0.000 0.448 2 T N 3.918 118.462 114.554 -0.017 0.000 2.856 2 T HA 0.548 4.899 4.350 0.001 0.000 0.292 2 T C -0.126 174.553 174.700 -0.035 0.000 0.980 2 T CA -0.258 61.823 62.100 -0.032 0.000 1.091 2 T CB 0.189 69.023 68.868 -0.056 0.000 0.936 2 T HN 0.391 nan 8.240 nan 0.000 0.503 3 I N 3.710 124.264 120.570 -0.027 0.000 2.436 3 I HA 0.434 4.605 4.170 0.001 0.000 0.289 3 I C -0.629 175.480 176.117 -0.014 0.000 1.010 3 I CA -0.709 60.578 61.300 -0.021 0.000 1.098 3 I CB 1.703 39.694 38.000 -0.015 0.000 1.266 3 I HN 0.302 nan 8.210 nan 0.000 0.434 4 L N 6.745 127.961 121.223 -0.012 0.000 2.333 4 L HA 0.535 4.875 4.340 0.001 0.000 0.280 4 L C -0.206 176.675 176.870 0.018 0.000 1.004 4 L CA -1.034 53.811 54.840 0.009 0.000 0.820 4 L CB 2.164 44.229 42.059 0.009 0.000 1.247 4 L HN 0.429 nan 8.230 nan 0.000 0.416 5 V N 2.719 122.650 119.914 0.028 0.000 2.546 5 V HA 0.490 4.610 4.120 0.001 0.000 0.284 5 V C -0.222 175.900 176.094 0.047 0.000 1.050 5 V CA -0.419 61.900 62.300 0.032 0.000 0.981 5 V CB 1.559 33.398 31.823 0.027 0.000 0.990 5 V HN 0.411 nan 8.190 nan 0.000 0.474 6 V N 4.698 124.641 119.914 0.048 0.000 2.357 6 V HA 0.595 4.716 4.120 0.001 0.000 0.284 6 V C 0.313 176.438 176.094 0.052 0.000 1.018 6 V CA 0.098 62.435 62.300 0.062 0.000 0.841 6 V CB 1.098 32.963 31.823 0.070 0.000 0.991 6 V HN 1.174 nan 8.190 nan 0.000 0.437 7 T N 3.281 117.867 114.554 0.052 0.000 2.916 7 T HA 0.822 5.173 4.350 0.001 0.000 0.292 7 T C -0.052 174.673 174.700 0.041 0.000 1.064 7 T CA -0.034 62.090 62.100 0.040 0.000 1.011 7 T CB 1.882 70.769 68.868 0.032 0.000 1.152 7 T HN 0.920 nan 8.240 nan 0.000 0.510 8 G N 0.268 109.086 108.800 0.029 0.000 2.481 8 G HA2 0.476 4.436 3.960 0.001 0.000 0.315 8 G HA3 0.476 4.436 3.960 0.001 0.000 0.315 8 G C 0.967 175.872 174.900 0.008 0.000 1.231 8 G CA -0.077 45.039 45.100 0.027 0.000 0.968 8 G HN 0.832 nan 8.290 nan 0.000 0.482 9 T N -1.833 112.728 114.554 0.012 0.000 3.055 9 T HA 0.399 4.750 4.350 0.001 0.000 0.265 9 T C 1.130 175.765 174.700 -0.108 0.000 1.111 9 T CA 0.969 63.062 62.100 -0.012 0.000 1.118 9 T CB 0.078 68.982 68.868 0.060 0.000 0.909 9 T HN 1.246 nan 8.240 nan 0.000 0.501 10 G N -0.055 108.705 108.800 -0.066 0.000 2.554 10 G HA2 0.489 4.450 3.960 0.001 0.000 0.306 10 G HA3 0.489 4.450 3.960 0.001 0.000 0.306 10 G C -1.274 173.608 174.900 -0.030 0.000 1.320 10 G CA -0.786 44.258 45.100 -0.094 0.000 0.800 10 G HN 0.091 nan 8.290 nan 0.000 0.481 11 T N 0.392 114.933 114.554 -0.022 0.000 2.901 11 T HA 0.446 4.797 4.350 0.001 0.000 0.301 11 T C 1.311 176.020 174.700 0.015 0.000 1.012 11 T CA 1.580 63.679 62.100 -0.001 0.000 1.135 11 T CB 0.874 69.741 68.868 -0.002 0.000 0.936 11 T HN 2.175 nan 8.240 nan 0.000 0.539 12 G N 1.554 110.367 108.800 0.021 0.000 2.246 12 G HA2 -0.255 3.706 3.960 0.001 0.000 0.273 12 G HA3 -0.255 3.706 3.960 0.001 0.000 0.273 12 G C 0.749 175.672 174.900 0.040 0.000 1.055 12 G CA 0.229 45.347 45.100 0.029 0.000 0.851 12 G HN 1.083 nan 8.290 nan 0.000 0.500 13 V N -3.194 116.746 119.914 0.043 0.000 3.406 13 V HA 0.573 4.694 4.120 0.001 0.000 0.263 13 V C 1.856 177.989 176.094 0.064 0.000 1.172 13 V CA 1.015 63.348 62.300 0.055 0.000 1.140 13 V CB -0.097 31.759 31.823 0.054 0.000 0.784 13 V HN 2.263 nan 8.190 nan 0.000 0.467 14 G N 0.645 109.483 108.800 0.062 0.000 2.215 14 G HA2 -0.194 3.766 3.960 0.001 0.000 0.198 14 G HA3 -0.194 3.766 3.960 0.001 0.000 0.198 14 G C 0.501 175.452 174.900 0.086 0.000 1.047 14 G CA 0.307 45.453 45.100 0.076 0.000 0.747 14 G HN 0.394 nan 8.290 nan 0.000 0.495 15 K N -0.640 119.803 120.400 0.072 0.000 2.032 15 K HA -0.123 4.198 4.320 0.001 0.000 0.209 15 K C 2.588 179.240 176.600 0.086 0.000 1.048 15 K CA 2.034 58.367 56.287 0.076 0.000 0.927 15 K CB -0.194 32.341 32.500 0.058 0.000 0.712 15 K HN 0.421 nan 8.250 nan 0.000 0.441 16 T N 0.966 115.563 114.554 0.072 0.000 2.777 16 T HA -0.084 4.267 4.350 0.001 0.000 0.266 16 T C 2.004 176.762 174.700 0.096 0.000 1.040 16 T CA 1.058 63.197 62.100 0.065 0.000 1.141 16 T CB -0.100 68.791 68.868 0.037 0.000 0.868 16 T HN -0.051 nan 8.240 nan 0.000 0.444 17 V N 1.264 121.252 119.914 0.123 0.000 2.515 17 V HA -0.118 4.002 4.120 0.001 0.000 0.250 17 V C 2.619 178.885 176.094 0.286 0.000 1.058 17 V CA 1.084 63.511 62.300 0.212 0.000 1.064 17 V CB -0.621 31.334 31.823 0.219 0.000 0.675 17 V HN 0.304 nan 8.190 nan 0.000 0.461 18 V N -0.998 119.046 119.914 0.216 0.000 2.295 18 V HA -0.296 3.824 4.120 0.001 0.000 0.246 18 V C 2.560 178.796 176.094 0.237 0.000 1.049 18 V CA 2.290 64.739 62.300 0.248 0.000 1.024 18 V CB -0.722 31.225 31.823 0.206 0.000 0.648 18 V HN 0.638 nan 8.190 nan 0.000 0.447 19 C N 0.219 119.617 119.300 0.164 0.000 2.398 19 C HA -0.200 4.261 4.460 0.001 0.000 0.276 19 C C 3.101 178.170 174.990 0.132 0.000 1.222 19 C CA 1.036 60.123 59.018 0.115 0.000 1.746 19 C CB -1.419 26.366 27.740 0.077 0.000 2.039 19 C HN 0.654 nan 8.230 nan 0.000 0.470 20 A N 0.410 123.338 122.820 0.181 0.000 1.877 20 A HA 0.026 4.347 4.320 0.001 0.000 0.216 20 A C 2.389 180.230 177.584 0.428 0.000 1.186 20 A CA 2.330 54.508 52.037 0.235 0.000 0.620 20 A CB -1.079 17.998 19.000 0.129 0.000 0.822 20 A HN 0.606 nan 8.150 nan 0.000 0.443 21 A N -0.650 122.469 122.820 0.499 0.000 1.883 21 A HA -0.078 4.242 4.320 0.001 0.000 0.217 21 A C 2.153 179.852 177.584 0.191 0.000 1.186 21 A CA 1.870 54.106 52.037 0.331 0.000 0.624 21 A CB -0.685 18.513 19.000 0.330 0.000 0.822 21 A HN 0.677 nan 8.150 nan 0.000 0.444 22 L N -0.299 120.947 121.223 0.037 0.000 2.046 22 L HA -0.042 4.298 4.340 0.001 0.000 0.208 22 L C 2.700 179.453 176.870 -0.194 0.000 1.077 22 L CA 2.113 56.718 54.840 -0.392 0.000 0.747 22 L CB -0.940 40.913 42.059 -0.343 0.000 0.896 22 L HN 0.365 nan 8.230 nan 0.000 0.432 23 A N -1.584 121.212 122.820 -0.039 0.000 1.883 23 A HA -0.254 4.066 4.320 0.001 0.000 0.217 23 A C 2.544 180.134 177.584 0.010 0.000 1.186 23 A CA 2.092 54.120 52.037 -0.015 0.000 0.624 23 A CB -1.223 17.794 19.000 0.029 0.000 0.822 23 A HN 0.532 nan 8.150 nan 0.000 0.444 24 S N -0.426 115.326 115.700 0.087 0.000 2.356 24 S HA -0.064 4.407 4.470 0.001 0.000 0.223 24 S C 2.199 176.823 174.600 0.041 0.000 1.032 24 S CA 1.689 59.954 58.200 0.108 0.000 1.005 24 S CB -0.541 62.797 63.200 0.230 0.000 0.867 24 S HN 0.867 nan 8.310 nan 0.000 0.449 25 A N 1.321 124.144 122.820 0.005 0.000 1.908 25 A HA 0.144 4.464 4.320 0.001 0.000 0.218 25 A C 2.469 180.021 177.584 -0.054 0.000 1.181 25 A CA 1.998 54.028 52.037 -0.013 0.000 0.627 25 A CB -1.381 17.594 19.000 -0.040 0.000 0.818 25 A HN 0.800 nan 8.150 nan 0.000 0.445 26 A N -0.538 122.219 122.820 -0.105 0.000 1.930 26 A HA -0.096 4.225 4.320 0.001 0.000 0.217 26 A C 2.217 179.764 177.584 -0.061 0.000 1.175 26 A CA 1.366 53.337 52.037 -0.110 0.000 0.627 26 A CB -0.402 18.509 19.000 -0.148 0.000 0.815 26 A HN 0.535 nan 8.150 nan 0.000 0.443 27 R N -0.495 119.984 120.500 -0.034 0.000 2.115 27 R HA -0.112 4.229 4.340 0.001 0.000 0.230 27 R C 2.224 178.520 176.300 -0.007 0.000 1.111 27 R CA 1.547 57.638 56.100 -0.015 0.000 0.976 27 R CB -0.223 30.080 30.300 0.005 0.000 0.870 27 R HN 0.671 nan 8.270 nan 0.000 0.445 28 Q N -0.533 119.267 119.800 -0.000 0.000 2.378 28 Q HA 0.033 4.373 4.340 0.001 0.000 0.205 28 Q C 1.518 177.517 176.000 -0.002 0.000 0.954 28 Q CA 0.966 56.773 55.803 0.007 0.000 0.901 28 Q CB 0.328 29.077 28.738 0.020 0.000 0.981 28 Q HN 0.290 nan 8.270 nan 0.000 0.483 29 A N 0.114 122.924 122.820 -0.016 0.000 2.251 29 A HA 0.342 4.662 4.320 0.001 0.000 0.209 29 A C 1.365 178.933 177.584 -0.027 0.000 1.187 29 A CA 0.634 52.657 52.037 -0.023 0.000 0.823 29 A CB -0.165 18.811 19.000 -0.040 0.000 0.846 29 A HN 0.399 nan 8.150 nan 0.000 0.486 30 G N -0.719 108.067 108.800 -0.023 0.000 2.137 30 G HA2 -0.206 3.755 3.960 0.001 0.000 0.237 30 G HA3 -0.206 3.755 3.960 0.001 0.000 0.237 30 G C 0.002 174.884 174.900 -0.031 0.000 1.002 30 G CA 0.233 45.319 45.100 -0.022 0.000 0.702 30 G HN 0.455 nan 8.290 nan 0.000 0.515 31 I N 0.864 121.409 120.570 -0.041 0.000 2.365 31 I HA 0.248 4.419 4.170 0.001 0.000 0.291 31 I C 0.246 176.337 176.117 -0.043 0.000 1.004 31 I CA -0.740 60.529 61.300 -0.052 0.000 1.311 31 I CB 1.232 39.185 38.000 -0.079 0.000 1.401 31 I HN 0.062 nan 8.210 nan 0.000 0.491 32 D N 6.570 126.947 120.400 -0.038 0.000 2.363 32 D HA 0.154 4.794 4.640 0.001 0.000 0.263 32 D C -0.786 175.493 176.300 -0.036 0.000 1.258 32 D CA 0.164 54.146 54.000 -0.030 0.000 0.907 32 D CB 0.627 41.412 40.800 -0.024 0.000 1.107 32 D HN 0.069 nan 8.370 nan 0.000 0.495 33 V N 3.258 123.152 119.914 -0.033 0.000 2.417 33 V HA 0.722 4.842 4.120 0.001 0.000 0.291 33 V C 0.417 176.497 176.094 -0.024 0.000 1.024 33 V CA -0.960 61.319 62.300 -0.036 0.000 0.861 33 V CB 1.147 32.946 31.823 -0.040 0.000 0.985 33 V HN 0.713 nan 8.190 nan 0.000 0.436 34 A N 4.589 127.395 122.820 -0.023 0.000 2.340 34 A HA 0.914 5.234 4.320 0.001 0.000 0.331 34 A C -0.847 176.728 177.584 -0.015 0.000 1.140 34 A CA -0.600 51.427 52.037 -0.017 0.000 0.801 34 A CB 1.741 20.733 19.000 -0.014 0.000 1.234 34 A HN 0.655 nan 8.150 nan 0.000 0.469 35 V N 0.923 120.831 119.914 -0.010 0.000 2.540 35 V HA 0.479 4.600 4.120 0.001 0.000 0.302 35 V C -0.477 175.614 176.094 -0.005 0.000 1.035 35 V CA -0.589 61.708 62.300 -0.006 0.000 0.873 35 V CB 1.273 33.096 31.823 -0.001 0.000 0.992 35 V HN 1.063 nan 8.190 nan 0.000 0.428 36 C N 5.421 124.719 119.300 -0.003 0.000 2.417 36 C HA 0.836 5.297 4.460 0.001 0.000 0.324 36 C C -0.277 174.714 174.990 0.001 0.000 1.240 36 C CA -0.715 58.301 59.018 -0.003 0.000 1.632 36 C CB 1.055 28.793 27.740 -0.004 0.000 2.241 36 C HN 0.948 nan 8.230 nan 0.000 0.499 37 K N 6.793 127.192 120.400 -0.001 0.000 2.646 37 K HA 0.458 4.779 4.320 0.001 0.000 0.210 37 K C -1.920 174.679 176.600 -0.001 0.000 1.020 37 K CA -1.366 54.923 56.287 0.003 0.000 1.040 37 K CB 1.113 33.613 32.500 0.000 0.000 1.253 37 K HN 0.437 nan 8.250 nan 0.000 0.532 38 P HA -0.103 nan 4.420 nan 0.000 0.217 38 P C -0.316 176.991 177.300 0.011 0.000 1.150 38 P CA 0.519 63.623 63.100 0.007 0.000 0.832 38 P CB 0.319 32.029 31.700 0.016 0.000 0.787 39 V N 0.344 120.277 119.914 0.030 0.000 2.482 39 V HA 0.349 4.470 4.120 0.001 0.000 0.295 39 V C -0.516 175.612 176.094 0.057 0.000 1.026 39 V CA -0.560 61.779 62.300 0.064 0.000 0.856 39 V CB 1.698 33.597 31.823 0.126 0.000 1.001 39 V HN -0.089 nan 8.190 nan 0.000 0.424 40 Q N 3.769 123.584 119.800 0.025 0.000 2.333 40 Q HA 0.693 5.034 4.340 0.001 0.000 0.268 40 Q C -0.177 175.866 176.000 0.073 0.000 1.007 40 Q CA -0.263 55.555 55.803 0.024 0.000 0.810 40 Q CB 1.949 30.672 28.738 -0.024 0.000 1.264 40 Q HN 0.933 nan 8.270 nan 0.000 0.452 41 T N -0.020 114.591 114.554 0.096 0.000 2.937 41 T HA 0.729 5.080 4.350 0.001 0.000 0.283 41 T C 0.738 175.472 174.700 0.056 0.000 1.012 41 T CA -0.321 61.850 62.100 0.120 0.000 0.997 41 T CB 1.366 70.297 68.868 0.105 0.000 1.136 41 T HN 1.283 nan 8.240 nan 0.000 0.551 42 G N 0.526 109.353 108.800 0.045 0.000 2.198 42 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 42 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 42 G C 0.875 175.780 174.900 0.008 0.000 1.025 42 G CA 1.221 46.329 45.100 0.013 0.000 0.769 42 G HN 1.627 nan 8.290 nan 0.000 0.507 43 T N -3.064 111.497 114.554 0.012 0.000 2.803 43 T HA 0.139 4.490 4.350 0.001 0.000 0.269 43 T C 2.499 177.198 174.700 -0.001 0.000 1.052 43 T CA 1.897 63.997 62.100 0.001 0.000 1.136 43 T CB -0.283 68.582 68.868 -0.006 0.000 0.864 43 T HN 1.467 nan 8.240 nan 0.000 0.467 44 A N 1.520 124.339 122.820 -0.001 0.000 2.070 44 A HA 0.060 4.380 4.320 0.001 0.000 0.220 44 A C 2.415 179.994 177.584 -0.008 0.000 1.159 44 A CA 1.390 53.424 52.037 -0.005 0.000 0.656 44 A CB -0.689 18.303 19.000 -0.015 0.000 0.800 44 A HN 0.590 nan 8.150 nan 0.000 0.453 45 R N -1.506 118.988 120.500 -0.009 0.000 2.280 45 R HA 0.212 4.553 4.340 0.001 0.000 0.195 45 R C 1.196 177.493 176.300 -0.005 0.000 0.935 45 R CA 0.992 57.087 56.100 -0.008 0.000 1.033 45 R CB -0.003 30.292 30.300 -0.008 0.000 0.964 45 R HN 0.630 nan 8.270 nan 0.000 0.489 46 G N 0.623 109.420 108.800 -0.005 0.000 2.192 46 G HA2 -0.195 3.766 3.960 0.001 0.000 0.193 46 G HA3 -0.195 3.766 3.960 0.001 0.000 0.193 46 G C -0.744 174.152 174.900 -0.007 0.000 0.999 46 G CA -0.055 45.042 45.100 -0.006 0.000 0.659 46 G HN 0.387 nan 8.290 nan 0.000 0.503 47 D N 1.398 121.796 120.400 -0.004 0.000 2.493 47 D HA 0.460 5.101 4.640 0.001 0.000 0.240 47 D C -0.068 176.228 176.300 -0.007 0.000 1.142 47 D CA 0.946 54.944 54.000 -0.003 0.000 0.872 47 D CB 0.960 41.762 40.800 0.003 0.000 1.173 47 D HN 0.212 nan 8.370 nan 0.000 0.467 48 D N 1.797 122.191 120.400 -0.010 0.000 2.362 48 D HA 0.040 4.681 4.640 0.001 0.000 0.232 48 D C -0.261 176.030 176.300 -0.015 0.000 1.329 48 D CA -0.418 53.573 54.000 -0.014 0.000 0.944 48 D CB 0.674 41.463 40.800 -0.019 0.000 1.471 48 D HN 0.012 nan 8.370 nan 0.000 0.533 49 D N 2.136 122.531 120.400 -0.009 0.000 2.117 49 D HA -0.110 4.531 4.640 0.001 0.000 0.198 49 D C 2.094 178.387 176.300 -0.012 0.000 0.982 49 D CA 0.380 54.377 54.000 -0.006 0.000 0.828 49 D CB 0.502 41.306 40.800 0.005 0.000 0.967 49 D HN 0.327 nan 8.370 nan 0.000 0.464 50 L N 1.285 122.500 121.223 -0.013 0.000 2.012 50 L HA -0.130 4.210 4.340 0.001 0.000 0.210 50 L C 2.459 179.314 176.870 -0.024 0.000 1.073 50 L CA 1.379 56.209 54.840 -0.017 0.000 0.748 50 L CB -1.389 40.660 42.059 -0.018 0.000 0.891 50 L HN -0.044 nan 8.230 nan 0.000 0.431 51 A N -1.007 121.797 122.820 -0.026 0.000 1.908 51 A HA -0.275 4.046 4.320 0.001 0.000 0.218 51 A C 2.349 179.907 177.584 -0.044 0.000 1.181 51 A CA 1.859 53.877 52.037 -0.031 0.000 0.627 51 A CB -0.614 18.369 19.000 -0.028 0.000 0.818 51 A HN 0.529 nan 8.150 nan 0.000 0.445 52 E N -0.295 119.878 120.200 -0.045 0.000 2.077 52 E HA -0.135 4.216 4.350 0.001 0.000 0.193 52 E C 1.836 178.379 176.600 -0.096 0.000 0.989 52 E CA 1.407 57.767 56.400 -0.068 0.000 0.800 52 E CB -0.129 29.539 29.700 -0.053 0.000 0.746 52 E HN 0.321 nan 8.360 nan 0.000 0.452 53 V N 0.559 120.434 119.914 -0.064 0.000 2.343 53 V HA -0.190 3.931 4.120 0.001 0.000 0.247 53 V C 2.378 178.432 176.094 -0.066 0.000 1.051 53 V CA 1.882 64.146 62.300 -0.060 0.000 1.036 53 V CB -0.837 30.976 31.823 -0.017 0.000 0.654 53 V HN 0.517 nan 8.190 nan 0.000 0.451 54 G N -0.543 108.226 108.800 -0.052 0.000 2.422 54 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 54 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 54 G C 1.732 176.597 174.900 -0.058 0.000 1.146 54 G CA 0.924 45.998 45.100 -0.043 0.000 0.769 54 G HN 0.440 nan 8.290 nan 0.000 0.547 55 R N -0.274 120.177 120.500 -0.081 0.000 2.062 55 R HA 0.149 4.490 4.340 0.001 0.000 0.229 55 R C 2.509 178.717 176.300 -0.152 0.000 1.128 55 R CA 0.835 56.877 56.100 -0.095 0.000 0.960 55 R CB -0.289 29.955 30.300 -0.093 0.000 0.855 55 R HN 0.377 nan 8.270 nan 0.000 0.432 56 L N -0.483 120.582 121.223 -0.264 0.000 2.072 56 L HA 0.006 4.347 4.340 0.001 0.000 0.205 56 L C 2.233 178.908 176.870 -0.324 0.000 1.079 56 L CA 1.275 55.789 54.840 -0.544 0.000 0.752 56 L CB -0.128 41.308 42.059 -1.038 0.000 0.906 56 L HN 0.300 nan 8.230 nan 0.000 0.436 57 A N -1.586 121.160 122.820 -0.124 0.000 2.324 57 A HA 0.406 4.727 4.320 0.001 0.000 0.220 57 A C 1.656 179.266 177.584 0.043 0.000 1.209 57 A CA 0.630 52.703 52.037 0.060 0.000 0.918 57 A CB 0.329 19.391 19.000 0.104 0.000 0.959 57 A HN 0.428 nan 8.150 nan 0.000 0.507 58 G N -0.820 107.981 108.800 0.001 0.000 2.179 58 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 58 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 58 G C 0.300 175.201 174.900 0.002 0.000 0.977 58 G CA 0.177 45.280 45.100 0.005 0.000 0.641 58 G HN 0.853 nan 8.290 nan 0.000 0.533 59 V N 0.835 120.750 119.914 0.001 0.000 2.540 59 V HA 0.386 4.506 4.120 0.001 0.000 0.297 59 V C 1.527 177.617 176.094 -0.008 0.000 1.024 59 V CA 1.671 63.970 62.300 -0.002 0.000 1.105 59 V CB 1.347 33.169 31.823 -0.001 0.000 0.938 59 V HN 0.423 nan 8.190 nan 0.000 0.482 60 T N 3.212 117.762 114.554 -0.007 0.000 2.971 60 T HA 0.124 4.474 4.350 0.001 0.000 0.252 60 T C 0.821 175.515 174.700 -0.010 0.000 1.022 60 T CA 0.116 62.210 62.100 -0.009 0.000 0.980 60 T CB 0.087 68.951 68.868 -0.007 0.000 1.044 60 T HN 0.737 nan 8.240 nan 0.000 0.501 61 Q N 1.918 121.713 119.800 -0.010 0.000 2.553 61 Q HA 0.473 4.814 4.340 0.001 0.000 0.221 61 Q C -1.153 174.841 176.000 -0.011 0.000 1.219 61 Q CA 0.053 55.850 55.803 -0.010 0.000 0.955 61 Q CB 0.501 29.233 28.738 -0.010 0.000 1.399 61 Q HN 0.445 nan 8.270 nan 0.000 0.551 62 L N 1.226 122.442 121.223 -0.012 0.000 2.341 62 L HA 0.854 5.195 4.340 0.001 0.000 0.278 62 L C -0.488 176.374 176.870 -0.014 0.000 1.005 62 L CA -0.983 53.850 54.840 -0.013 0.000 0.818 62 L CB 1.804 43.854 42.059 -0.015 0.000 1.259 62 L HN 0.392 nan 8.230 nan 0.000 0.418 63 A N 2.082 124.894 122.820 -0.013 0.000 2.385 63 A HA 0.829 5.150 4.320 0.001 0.000 0.290 63 A C -0.250 177.324 177.584 -0.016 0.000 1.094 63 A CA -0.294 51.734 52.037 -0.014 0.000 0.729 63 A CB 1.406 20.399 19.000 -0.012 0.000 1.194 63 A HN 0.753 nan 8.150 nan 0.000 0.442 64 G N 0.106 108.893 108.800 -0.022 0.000 2.644 64 G HA2 0.635 4.596 3.960 0.001 0.000 0.307 64 G HA3 0.635 4.596 3.960 0.001 0.000 0.307 64 G C -0.027 174.853 174.900 -0.034 0.000 1.250 64 G CA -0.223 44.859 45.100 -0.029 0.000 0.996 64 G HN 0.925 nan 8.290 nan 0.000 0.489 65 L N -1.043 120.153 121.223 -0.045 0.000 3.202 65 L HA 0.644 4.984 4.340 0.001 0.000 0.166 65 L C 0.856 177.671 176.870 -0.091 0.000 1.204 65 L CA 0.035 54.846 54.840 -0.049 0.000 0.894 65 L CB 0.009 42.052 42.059 -0.026 0.000 1.719 65 L HN 0.617 nan 8.230 nan 0.000 0.562 66 A N 1.119 123.871 122.820 -0.115 0.000 2.301 66 A HA 0.722 5.042 4.320 0.001 0.000 0.312 66 A C -0.809 176.530 177.584 -0.409 0.000 1.182 66 A CA -0.291 51.587 52.037 -0.264 0.000 0.826 66 A CB 0.648 19.550 19.000 -0.163 0.000 1.134 66 A HN 0.475 nan 8.150 nan 0.000 0.501 67 R N 0.937 121.061 120.500 -0.627 0.000 2.574 67 R HA 0.541 4.881 4.340 0.001 0.000 0.288 67 R C -2.002 173.896 176.300 -0.671 0.000 1.004 67 R CA -0.364 55.443 56.100 -0.489 0.000 0.895 67 R CB 1.869 32.033 30.300 -0.226 0.000 1.191 67 R HN 0.727 nan 8.270 nan 0.000 0.444 68 Y N 1.717 122.018 120.300 0.001 0.000 2.462 68 Y HA 0.348 4.900 4.550 0.003 0.000 0.346 68 Y C -1.806 174.088 175.900 -0.009 0.000 0.976 68 Y CA -2.651 55.451 58.100 0.003 0.000 1.044 68 Y CB 1.601 40.064 38.460 0.005 0.000 1.230 68 Y HN 0.405 nan 8.280 nan 0.000 0.455 69 P HA -0.100 nan 4.420 nan 0.000 0.215 69 P C -0.117 177.188 177.300 0.009 0.000 1.157 69 P CA 1.306 64.439 63.100 0.055 0.000 0.859 69 P CB 0.394 32.126 31.700 0.054 0.000 0.786 70 Q N 0.353 120.134 119.800 -0.032 0.000 2.288 70 Q HA 0.170 4.511 4.340 0.001 0.000 0.254 70 Q C -2.064 173.902 176.000 -0.056 0.000 0.932 70 Q CA -2.130 53.597 55.803 -0.125 0.000 0.902 70 Q CB -0.171 28.369 28.738 -0.330 0.000 1.203 70 Q HN 0.187 nan 8.270 nan 0.000 0.415 71 P HA 0.090 nan 4.420 nan 0.000 0.225 71 P C -0.665 176.618 177.300 -0.029 0.000 1.813 71 P CA 0.307 63.392 63.100 -0.025 0.000 1.013 71 P CB -0.280 31.407 31.700 -0.021 0.000 1.961 72 M N -1.113 118.469 119.600 -0.030 0.000 2.745 72 M HA 0.806 5.287 4.480 0.001 0.000 0.290 72 M C -0.454 175.833 176.300 -0.022 0.000 1.262 72 M CA -1.568 53.714 55.300 -0.030 0.000 0.795 72 M CB 1.269 33.843 32.600 -0.043 0.000 1.758 72 M HN -0.144 nan 8.290 nan 0.000 0.461 73 A N 0.782 123.586 122.820 -0.026 0.000 2.561 73 A HA 0.314 4.635 4.320 0.001 0.000 0.234 73 A C -1.916 175.637 177.584 -0.052 0.000 1.055 73 A CA -0.811 51.210 52.037 -0.027 0.000 0.756 73 A CB -0.935 18.049 19.000 -0.027 0.000 0.986 73 A HN 0.713 nan 8.150 nan 0.000 0.505 74 P HA -0.300 nan 4.420 nan 0.000 0.217 74 P C 1.724 178.884 177.300 -0.234 0.000 1.162 74 P CA 2.851 65.895 63.100 -0.093 0.000 0.901 74 P CB 0.090 31.786 31.700 -0.007 0.000 0.793 75 A N -0.582 122.152 122.820 -0.143 0.000 1.902 75 A HA -0.141 4.180 4.320 0.001 0.000 0.217 75 A C 2.328 179.826 177.584 -0.143 0.000 1.181 75 A CA 2.319 54.270 52.037 -0.143 0.000 0.623 75 A CB -1.597 17.358 19.000 -0.076 0.000 0.818 75 A HN 0.220 nan 8.150 nan 0.000 0.443 76 A N -0.284 122.476 122.820 -0.100 0.000 1.898 76 A HA 0.231 4.551 4.320 0.001 0.000 0.216 76 A C 2.511 180.056 177.584 -0.066 0.000 1.181 76 A CA 1.917 53.918 52.037 -0.060 0.000 0.620 76 A CB -1.020 17.961 19.000 -0.032 0.000 0.819 76 A HN 1.044 nan 8.150 nan 0.000 0.442 77 A N 0.004 122.748 122.820 -0.126 0.000 1.908 77 A HA 0.123 4.443 4.320 0.001 0.000 0.218 77 A C 2.500 179.945 177.584 -0.232 0.000 1.181 77 A CA 2.199 54.158 52.037 -0.131 0.000 0.627 77 A CB -1.017 17.924 19.000 -0.098 0.000 0.818 77 A HN 1.044 nan 8.150 nan 0.000 0.445 78 A N -0.545 121.930 122.820 -0.574 0.000 1.902 78 A HA -0.176 4.145 4.320 0.001 0.000 0.217 78 A C 2.036 179.520 177.584 -0.167 0.000 1.181 78 A CA 1.819 53.469 52.037 -0.645 0.000 0.623 78 A CB -0.529 18.009 19.000 -0.770 0.000 0.818 78 A HN 0.666 nan 8.150 nan 0.000 0.443 79 E N -1.274 118.857 120.200 -0.114 0.000 2.072 79 E HA -0.252 4.099 4.350 0.001 0.000 0.191 79 E C 2.023 178.628 176.600 0.008 0.000 0.985 79 E CA 0.972 57.349 56.400 -0.039 0.000 0.801 79 E CB -0.280 29.399 29.700 -0.036 0.000 0.750 79 E HN 0.753 nan 8.360 nan 0.000 0.452 80 H N -0.211 118.828 119.070 -0.052 0.000 2.387 80 H HA -0.049 4.507 4.556 0.000 0.000 0.299 80 H C 1.457 176.786 175.328 0.002 0.000 1.099 80 H CA 1.664 57.700 56.048 -0.021 0.000 1.315 80 H CB 0.119 29.871 29.762 -0.018 0.000 1.380 80 H HN 0.256 nan 8.280 nan 0.000 0.513 81 A N -0.299 122.629 122.820 0.179 0.000 2.251 81 A HA 0.252 4.573 4.320 0.001 0.000 0.209 81 A C 1.693 179.329 177.584 0.088 0.000 1.187 81 A CA 0.846 52.980 52.037 0.161 0.000 0.823 81 A CB -0.479 18.652 19.000 0.218 0.000 0.846 81 A HN 0.578 nan 8.150 nan 0.000 0.486 82 G N -0.808 108.018 108.800 0.043 0.000 2.273 82 G HA2 -0.265 3.695 3.960 0.001 0.000 0.280 82 G HA3 -0.265 3.695 3.960 0.001 0.000 0.280 82 G C -0.005 174.926 174.900 0.051 0.000 1.047 82 G CA 0.921 46.037 45.100 0.026 0.000 0.869 82 G HN 0.461 nan 8.290 nan 0.000 0.502 83 M N -0.678 118.967 119.600 0.075 0.000 2.761 83 M HA 0.764 5.245 4.480 0.001 0.000 0.305 83 M C 0.406 176.755 176.300 0.081 0.000 1.235 83 M CA -0.406 54.965 55.300 0.119 0.000 0.850 83 M CB 2.157 34.916 32.600 0.264 0.000 1.744 83 M HN 0.474 nan 8.290 nan 0.000 0.480 84 A N 0.911 123.795 122.820 0.107 0.000 2.281 84 A HA 0.823 5.144 4.320 0.001 0.000 0.329 84 A C -0.625 177.039 177.584 0.132 0.000 1.122 84 A CA -0.732 51.348 52.037 0.071 0.000 0.850 84 A CB 0.604 19.638 19.000 0.056 0.000 1.207 84 A HN 0.806 nan 8.150 nan 0.000 0.495 85 L N 1.638 122.903 121.223 0.070 0.000 2.464 85 L HA 0.273 4.614 4.340 0.001 0.000 0.264 85 L C -1.551 175.395 176.870 0.127 0.000 1.199 85 L CA -1.422 53.492 54.840 0.123 0.000 0.818 85 L CB 0.196 42.279 42.059 0.040 0.000 1.102 85 L HN 0.559 nan 8.230 nan 0.000 0.473 86 P HA 0.140 nan 4.420 nan 0.000 0.274 86 P C -0.963 176.367 177.300 0.050 0.000 1.237 86 P CA -0.497 62.650 63.100 0.077 0.000 0.793 86 P CB 0.782 32.520 31.700 0.064 0.000 0.977 87 A N 2.238 125.078 122.820 0.034 0.000 2.407 87 A HA 0.109 4.429 4.320 0.001 0.000 0.248 87 A C 1.784 179.380 177.584 0.020 0.000 1.082 87 A CA -0.371 51.680 52.037 0.024 0.000 0.785 87 A CB -0.131 18.879 19.000 0.017 0.000 1.020 87 A HN 0.697 nan 8.150 nan 0.000 0.489 88 R N 0.592 121.101 120.500 0.016 0.000 2.096 88 R HA -0.225 4.116 4.340 0.001 0.000 0.240 88 R C 1.258 177.564 176.300 0.009 0.000 1.139 88 R CA 2.452 58.560 56.100 0.013 0.000 0.952 88 R CB -0.343 29.962 30.300 0.010 0.000 0.854 88 R HN 0.936 nan 8.270 nan 0.000 0.436 89 D N -0.373 120.031 120.400 0.007 0.000 2.264 89 D HA -0.174 4.466 4.640 0.001 0.000 0.208 89 D C 1.515 177.817 176.300 0.003 0.000 0.966 89 D CA 0.914 54.916 54.000 0.003 0.000 0.864 89 D CB -0.262 40.540 40.800 0.002 0.000 0.933 89 D HN 0.268 nan 8.370 nan 0.000 0.499 90 Q N 0.029 119.833 119.800 0.006 0.000 2.187 90 Q HA 0.115 4.456 4.340 0.001 0.000 0.199 90 Q C 2.585 178.587 176.000 0.004 0.000 0.957 90 Q CA 0.352 56.158 55.803 0.005 0.000 0.857 90 Q CB 0.049 28.792 28.738 0.008 0.000 0.929 90 Q HN 0.453 nan 8.270 nan 0.000 0.453 91 I N 0.023 120.598 120.570 0.008 0.000 2.179 91 I HA -0.231 3.940 4.170 0.001 0.000 0.242 91 I C 2.248 178.366 176.117 0.002 0.000 1.088 91 I CA 0.844 62.148 61.300 0.008 0.000 1.357 91 I CB -0.300 37.708 38.000 0.014 0.000 1.051 91 I HN -0.052 nan 8.210 nan 0.000 0.409 92 V N 0.862 120.777 119.914 0.001 0.000 2.427 92 V HA -0.251 3.870 4.120 0.001 0.000 0.248 92 V C 2.623 178.712 176.094 -0.008 0.000 1.051 92 V CA 1.803 64.100 62.300 -0.004 0.000 1.048 92 V CB -0.814 31.006 31.823 -0.005 0.000 0.666 92 V HN 0.422 nan 8.190 nan 0.000 0.456 93 R N -0.091 120.405 120.500 -0.007 0.000 2.081 93 R HA -0.119 4.221 4.340 0.001 0.000 0.235 93 R C 2.405 178.699 176.300 -0.009 0.000 1.131 93 R CA 1.490 57.585 56.100 -0.009 0.000 0.960 93 R CB -0.332 29.963 30.300 -0.007 0.000 0.856 93 R HN 0.459 nan 8.270 nan 0.000 0.436 94 L N 0.986 122.205 121.223 -0.007 0.000 2.043 94 L HA -0.222 4.118 4.340 0.001 0.000 0.212 94 L C 2.236 179.101 176.870 -0.009 0.000 1.075 94 L CA 1.721 56.557 54.840 -0.008 0.000 0.752 94 L CB -0.274 41.781 42.059 -0.006 0.000 0.891 94 L HN 0.344 nan 8.230 nan 0.000 0.432 95 I N -0.429 120.136 120.570 -0.009 0.000 2.233 95 I HA -0.221 3.950 4.170 0.001 0.000 0.243 95 I C 2.709 178.817 176.117 -0.015 0.000 1.093 95 I CA 1.089 62.383 61.300 -0.011 0.000 1.380 95 I CB -0.424 37.571 38.000 -0.009 0.000 1.067 95 I HN 0.236 nan 8.210 nan 0.000 0.413 96 A N 0.106 122.914 122.820 -0.019 0.000 1.968 96 A HA -0.193 4.127 4.320 0.001 0.000 0.217 96 A C 1.870 179.441 177.584 -0.023 0.000 1.169 96 A CA 1.572 53.593 52.037 -0.027 0.000 0.638 96 A CB -0.473 18.507 19.000 -0.033 0.000 0.812 96 A HN 0.303 nan 8.150 nan 0.000 0.446 97 D N 0.105 120.495 120.400 -0.016 0.000 2.218 97 D HA -0.094 4.547 4.640 0.001 0.000 0.204 97 D C 1.555 177.850 176.300 -0.007 0.000 0.976 97 D CA 0.769 54.763 54.000 -0.011 0.000 0.853 97 D CB -0.230 40.565 40.800 -0.009 0.000 0.939 97 D HN 0.458 nan 8.370 nan 0.000 0.481 98 L N 0.417 121.635 121.223 -0.009 0.000 2.622 98 L HA -0.045 4.295 4.340 0.001 0.000 0.233 98 L C 0.571 177.440 176.870 -0.001 0.000 1.156 98 L CA -0.105 54.731 54.840 -0.006 0.000 0.866 98 L CB -0.218 41.836 42.059 -0.009 0.000 0.980 98 L HN -0.131 nan 8.230 nan 0.000 0.448 99 D N 1.605 122.004 120.400 -0.002 0.000 2.450 99 D HA 0.060 4.700 4.640 0.001 0.000 0.247 99 D C -0.032 176.295 176.300 0.044 0.000 1.162 99 D CA 0.631 54.635 54.000 0.006 0.000 0.879 99 D CB 0.483 41.267 40.800 -0.028 0.000 1.163 99 D HN -0.001 nan 8.370 nan 0.000 0.472 100 R N 3.559 124.095 120.500 0.060 0.000 2.515 100 R HA 0.296 4.637 4.340 0.001 0.000 0.278 100 R C -2.675 173.669 176.300 0.073 0.000 1.107 100 R CA -1.909 54.229 56.100 0.063 0.000 0.945 100 R CB 1.958 32.272 30.300 0.023 0.000 1.219 100 R HN 0.262 nan 8.270 nan 0.000 0.434 101 P HA -0.011 nan 4.420 nan 0.000 0.260 101 P C 0.471 177.768 177.300 -0.005 0.000 1.172 101 P CA 1.410 64.512 63.100 0.004 0.000 0.760 101 P CB 0.653 32.299 31.700 -0.090 0.000 0.773 102 G N 2.181 110.978 108.800 -0.004 0.000 2.199 102 G HA2 -0.290 3.670 3.960 0.001 0.000 0.254 102 G HA3 -0.290 3.670 3.960 0.001 0.000 0.254 102 G C 0.412 175.297 174.900 -0.024 0.000 0.982 102 G CA 0.011 45.099 45.100 -0.020 0.000 0.632 102 G HN 0.702 nan 8.290 nan 0.000 0.529 103 R N 0.403 120.896 120.500 -0.013 0.000 2.539 103 R HA 0.617 4.958 4.340 0.001 0.000 0.275 103 R C 0.159 176.437 176.300 -0.037 0.000 1.077 103 R CA -0.443 55.644 56.100 -0.022 0.000 1.097 103 R CB 0.329 30.624 30.300 -0.010 0.000 1.018 103 R HN 0.217 nan 8.270 nan 0.000 0.483 104 L N 4.261 125.453 121.223 -0.051 0.000 2.280 104 L HA 0.397 4.738 4.340 0.001 0.000 0.287 104 L C -1.115 175.725 176.870 -0.051 0.000 1.023 104 L CA -0.272 54.527 54.840 -0.068 0.000 0.819 104 L CB 1.731 43.728 42.059 -0.103 0.000 1.212 104 L HN 0.786 nan 8.230 nan 0.000 0.420 105 T N 6.148 120.677 114.554 -0.041 0.000 2.771 105 T HA 0.495 4.846 4.350 0.001 0.000 0.281 105 T C -0.067 174.617 174.700 -0.026 0.000 0.982 105 T CA -0.353 61.730 62.100 -0.029 0.000 0.978 105 T CB 1.295 70.151 68.868 -0.020 0.000 0.930 105 T HN 0.408 nan 8.240 nan 0.000 0.447 106 L N 3.453 124.664 121.223 -0.020 0.000 2.287 106 L HA 0.561 4.901 4.340 0.001 0.000 0.287 106 L C -0.455 176.417 176.870 0.003 0.000 1.022 106 L CA -1.095 53.741 54.840 -0.007 0.000 0.814 106 L CB 1.380 43.436 42.059 -0.005 0.000 1.217 106 L HN 0.330 nan 8.230 nan 0.000 0.420 107 V N 2.869 122.788 119.914 0.009 0.000 2.318 107 V HA 0.195 4.315 4.120 0.001 0.000 0.271 107 V C 0.256 176.362 176.094 0.020 0.000 1.030 107 V CA -0.562 61.745 62.300 0.011 0.000 0.844 107 V CB 1.309 33.138 31.823 0.010 0.000 1.015 107 V HN 0.737 nan 8.190 nan 0.000 0.460 108 E N 3.724 123.937 120.200 0.022 0.000 2.259 108 E HA 0.496 4.847 4.350 0.001 0.000 0.281 108 E C 0.700 177.316 176.600 0.027 0.000 1.027 108 E CA -0.245 56.172 56.400 0.029 0.000 0.838 108 E CB 1.330 31.048 29.700 0.030 0.000 1.066 108 E HN 0.781 nan 8.360 nan 0.000 0.401 109 G N 2.357 111.175 108.800 0.030 0.000 2.570 109 G HA2 0.361 4.321 3.960 0.001 0.000 0.276 109 G HA3 0.361 4.321 3.960 0.001 0.000 0.276 109 G C -0.193 174.725 174.900 0.029 0.000 1.346 109 G CA 0.102 45.219 45.100 0.027 0.000 1.034 109 G HN 0.591 nan 8.290 nan 0.000 0.512 110 A N -1.428 121.409 122.820 0.028 0.000 2.985 110 A HA 0.622 4.943 4.320 0.001 0.000 0.303 110 A C 0.979 178.576 177.584 0.021 0.000 1.048 110 A CA 0.771 52.827 52.037 0.031 0.000 1.016 110 A CB -0.349 18.679 19.000 0.046 0.000 1.118 110 A HN 2.246 nan 8.150 nan 0.000 0.529 111 G N -1.470 107.339 108.800 0.015 0.000 2.480 111 G HA2 0.405 4.366 3.960 0.001 0.000 0.193 111 G HA3 0.405 4.366 3.960 0.001 0.000 0.193 111 G C 0.620 175.516 174.900 -0.007 0.000 1.004 111 G CA 0.298 45.401 45.100 0.005 0.000 0.696 111 G HN 2.168 nan 8.290 nan 0.000 0.478 112 G N -1.195 107.602 108.800 -0.004 0.000 2.377 112 G HA2 0.545 4.505 3.960 0.001 0.000 0.297 112 G HA3 0.545 4.505 3.960 0.001 0.000 0.297 112 G C 0.288 175.185 174.900 -0.005 0.000 1.547 112 G CA 0.135 45.227 45.100 -0.014 0.000 0.833 112 G HN 1.082 nan 8.290 nan 0.000 0.583 113 L N 0.311 121.532 121.223 -0.004 0.000 2.079 113 L HA 0.149 4.490 4.340 0.001 0.000 0.210 113 L C 2.091 178.963 176.870 0.003 0.000 1.081 113 L CA 1.943 56.785 54.840 0.005 0.000 0.752 113 L CB -0.280 41.783 42.059 0.008 0.000 0.896 113 L HN 0.540 nan 8.230 nan 0.000 0.433 114 L N -1.137 120.085 121.223 -0.003 0.000 2.667 114 L HA 0.183 4.523 4.340 0.001 0.000 0.232 114 L C 0.304 177.172 176.870 -0.004 0.000 1.138 114 L CA -0.609 54.230 54.840 -0.002 0.000 0.921 114 L CB 0.166 42.224 42.059 -0.003 0.000 1.180 114 L HN -0.160 nan 8.230 nan 0.000 0.487 115 V N 1.625 121.536 119.914 -0.004 0.000 2.557 115 V HA -0.114 4.006 4.120 0.001 0.000 0.301 115 V C 0.906 177.000 176.094 0.000 0.000 1.026 115 V CA 0.176 62.473 62.300 -0.004 0.000 1.137 115 V CB 0.792 32.614 31.823 -0.002 0.000 0.917 115 V HN 0.354 nan 8.190 nan 0.000 0.484 116 E N 4.387 124.584 120.200 -0.004 0.000 2.366 116 E HA 0.085 4.436 4.350 0.001 0.000 0.266 116 E C 0.357 176.960 176.600 0.005 0.000 1.015 116 E CA -0.187 56.212 56.400 -0.002 0.000 0.906 116 E CB 0.546 30.240 29.700 -0.009 0.000 0.979 116 E HN 0.655 nan 8.360 nan 0.000 0.443 117 L N 3.217 124.449 121.223 0.015 0.000 2.537 117 L HA 0.384 4.724 4.340 0.001 0.000 0.224 117 L C 0.543 177.436 176.870 0.038 0.000 1.065 117 L CA 0.106 54.966 54.840 0.032 0.000 0.860 117 L CB 0.459 42.538 42.059 0.034 0.000 1.086 117 L HN 0.497 nan 8.230 nan 0.000 0.482 118 A N -0.479 122.356 122.820 0.025 0.000 2.572 118 A HA 0.568 4.888 4.320 0.001 0.000 0.295 118 A C -0.980 176.612 177.584 0.013 0.000 1.072 118 A CA -0.609 51.443 52.037 0.025 0.000 0.691 118 A CB 1.407 20.422 19.000 0.025 0.000 1.291 118 A HN -0.097 nan 8.150 nan 0.000 0.404 119 E N 1.696 121.903 120.200 0.012 0.000 2.354 119 E HA 0.412 4.763 4.350 0.001 0.000 0.269 119 E C -2.317 174.287 176.600 0.006 0.000 1.036 119 E CA -1.286 55.117 56.400 0.005 0.000 0.876 119 E CB 0.594 30.297 29.700 0.004 0.000 1.009 119 E HN 0.393 nan 8.360 nan 0.000 0.416 120 P HA 0.267 nan 4.420 nan 0.000 0.300 120 P C 0.148 177.448 177.300 0.001 0.000 1.375 120 P CA -0.493 62.607 63.100 0.001 0.000 0.864 120 P CB 0.943 32.644 31.700 0.000 0.000 0.958 121 G N 2.472 111.272 108.800 -0.000 0.000 2.273 121 G HA2 -0.200 3.761 3.960 0.001 0.000 0.280 121 G HA3 -0.200 3.761 3.960 0.001 0.000 0.280 121 G C -0.004 174.898 174.900 0.003 0.000 1.047 121 G CA -0.187 44.913 45.100 -0.000 0.000 0.869 121 G HN 0.492 nan 8.290 nan 0.000 0.502 122 V N 1.435 121.352 119.914 0.005 0.000 2.508 122 V HA 0.593 4.713 4.120 0.001 0.000 0.281 122 V C 1.136 177.235 176.094 0.009 0.000 1.041 122 V CA 0.524 62.828 62.300 0.007 0.000 1.016 122 V CB 0.991 32.820 31.823 0.010 0.000 0.984 122 V HN 0.803 nan 8.190 nan 0.000 0.478 123 T N 2.243 116.802 114.554 0.009 0.000 2.938 123 T HA 0.455 4.806 4.350 0.001 0.000 0.285 123 T C 1.057 175.765 174.700 0.012 0.000 1.028 123 T CA -0.733 61.372 62.100 0.010 0.000 1.005 123 T CB 1.386 70.258 68.868 0.007 0.000 1.157 123 T HN 0.302 nan 8.240 nan 0.000 0.550 124 L N 0.222 121.453 121.223 0.014 0.000 2.127 124 L HA -0.078 4.262 4.340 0.001 0.000 0.211 124 L C 2.997 179.876 176.870 0.014 0.000 1.089 124 L CA 1.639 56.488 54.840 0.015 0.000 0.757 124 L CB -0.463 41.606 42.059 0.017 0.000 0.899 124 L HN 0.839 nan 8.230 nan 0.000 0.434 125 R N -0.093 120.415 120.500 0.013 0.000 2.091 125 R HA -0.200 4.140 4.340 0.001 0.000 0.238 125 R C 1.797 178.104 176.300 0.011 0.000 1.136 125 R CA 1.970 58.078 56.100 0.013 0.000 0.959 125 R CB -0.116 30.192 30.300 0.012 0.000 0.856 125 R HN 0.396 nan 8.270 nan 0.000 0.437 126 D N -0.149 120.257 120.400 0.009 0.000 2.117 126 D HA -0.129 4.511 4.640 0.001 0.000 0.197 126 D C 1.960 178.265 176.300 0.007 0.000 0.987 126 D CA 1.305 55.309 54.000 0.008 0.000 0.829 126 D CB -0.141 40.664 40.800 0.007 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 V N 1.660 121.579 119.914 0.008 0.000 2.343 127 V HA -0.224 3.897 4.120 0.001 0.000 0.247 127 V C 2.607 178.705 176.094 0.006 0.000 1.051 127 V CA 1.682 63.986 62.300 0.007 0.000 1.036 127 V CB -0.868 30.960 31.823 0.009 0.000 0.654 127 V HN 0.162 nan 8.190 nan 0.000 0.451 128 A N 0.058 122.883 122.820 0.009 0.000 1.917 128 A HA -0.192 4.129 4.320 0.001 0.000 0.219 128 A C 2.403 179.992 177.584 0.007 0.000 1.182 128 A CA 2.371 54.414 52.037 0.010 0.000 0.633 128 A CB -0.755 18.254 19.000 0.015 0.000 0.819 128 A HN 0.356 nan 8.150 nan 0.000 0.448 129 V N 0.517 120.436 119.914 0.007 0.000 2.270 129 V HA -0.241 3.880 4.120 0.001 0.000 0.245 129 V C 2.173 178.267 176.094 0.001 0.000 1.043 129 V CA 2.212 64.515 62.300 0.005 0.000 1.014 129 V CB -0.937 30.889 31.823 0.005 0.000 0.645 129 V HN 0.482 nan 8.190 nan 0.000 0.447 130 D N 0.438 120.839 120.400 0.000 0.000 2.203 130 D HA -0.138 4.502 4.640 0.001 0.000 0.199 130 D C 1.698 177.994 176.300 -0.008 0.000 0.997 130 D CA 1.960 55.958 54.000 -0.003 0.000 0.863 130 D CB -0.115 40.684 40.800 -0.002 0.000 0.928 130 D HN 0.577 nan 8.370 nan 0.000 0.458 131 V N -4.215 115.695 119.914 -0.007 0.000 3.276 131 V HA 0.664 4.785 4.120 0.001 0.000 0.319 131 V C 0.817 176.904 176.094 -0.012 0.000 1.427 131 V CA 0.311 62.604 62.300 -0.012 0.000 1.102 131 V CB -0.044 31.772 31.823 -0.012 0.000 1.020 131 V HN 0.104 nan 8.190 nan 0.000 0.456 132 A N -0.058 122.759 122.820 -0.006 0.000 2.822 132 A HA -0.009 4.312 4.320 0.001 0.000 0.287 132 A C 0.798 178.381 177.584 -0.000 0.000 1.479 132 A CA 0.845 52.880 52.037 -0.003 0.000 0.779 132 A CB -1.956 17.039 19.000 -0.007 0.000 1.022 132 A HN 2.313 nan 8.150 nan 0.000 0.532 133 A N -0.517 122.305 122.820 0.003 0.000 2.354 133 A HA 0.813 5.134 4.320 0.001 0.000 0.269 133 A C 0.839 178.434 177.584 0.017 0.000 1.109 133 A CA 0.503 52.544 52.037 0.007 0.000 0.800 133 A CB 0.408 19.412 19.000 0.008 0.000 1.045 133 A HN 2.264 nan 8.150 nan 0.000 0.489 134 A N 0.859 123.694 122.820 0.024 0.000 2.272 134 A HA 0.685 5.006 4.320 0.001 0.000 0.275 134 A C 0.451 178.064 177.584 0.049 0.000 1.096 134 A CA 0.166 52.228 52.037 0.041 0.000 0.822 134 A CB 0.319 19.354 19.000 0.057 0.000 1.088 134 A HN 2.189 nan 8.150 nan 0.000 0.495 135 A N 0.271 123.127 122.820 0.060 0.000 2.318 135 A HA 0.594 4.914 4.320 0.001 0.000 0.317 135 A C -0.867 176.769 177.584 0.086 0.000 1.159 135 A CA -0.423 51.652 52.037 0.063 0.000 0.799 135 A CB 0.630 19.659 19.000 0.047 0.000 1.194 135 A HN 1.084 nan 8.150 nan 0.000 0.479 136 L N 3.600 124.883 121.223 0.101 0.000 2.275 136 L HA 0.587 4.928 4.340 0.001 0.000 0.288 136 L C -0.639 176.286 176.870 0.091 0.000 1.046 136 L CA -0.025 54.890 54.840 0.125 0.000 0.805 136 L CB 1.553 43.717 42.059 0.175 0.000 1.193 136 L HN 0.414 nan 8.230 nan 0.000 0.426 137 V N 6.147 126.105 119.914 0.073 0.000 2.370 137 V HA 0.392 4.513 4.120 0.001 0.000 0.283 137 V C -0.200 175.927 176.094 0.055 0.000 1.023 137 V CA -0.732 61.601 62.300 0.055 0.000 0.857 137 V CB 1.627 33.474 31.823 0.040 0.000 0.985 137 V HN 0.496 nan 8.190 nan 0.000 0.443 138 V N 6.543 126.492 119.914 0.059 0.000 2.432 138 V HA 0.589 4.710 4.120 0.001 0.000 0.275 138 V C 0.110 176.236 176.094 0.054 0.000 1.043 138 V CA -0.238 62.099 62.300 0.062 0.000 0.925 138 V CB 1.547 33.415 31.823 0.074 0.000 0.985 138 V HN 0.764 nan 8.190 nan 0.000 0.466 139 V N 1.838 121.783 119.914 0.052 0.000 3.102 139 V HA 0.901 5.021 4.120 0.001 0.000 0.312 139 V C -0.030 176.108 176.094 0.073 0.000 1.135 139 V CA -0.367 61.969 62.300 0.059 0.000 1.022 139 V CB 2.126 33.978 31.823 0.048 0.000 1.056 139 V HN 0.874 nan 8.190 nan 0.000 0.436 140 T N -0.626 113.979 114.554 0.085 0.000 2.897 140 T HA 0.759 5.109 4.350 0.001 0.000 0.278 140 T C 0.643 175.410 174.700 0.112 0.000 0.981 140 T CA -0.123 62.035 62.100 0.098 0.000 0.973 140 T CB 1.633 70.553 68.868 0.087 0.000 1.092 140 T HN 1.851 nan 8.240 nan 0.000 0.543 141 A N 0.412 123.320 122.820 0.147 0.000 2.500 141 A HA 0.343 4.664 4.320 0.001 0.000 0.267 141 A C 0.204 177.848 177.584 0.100 0.000 1.290 141 A CA -0.517 51.624 52.037 0.173 0.000 0.928 141 A CB -0.377 18.846 19.000 0.370 0.000 1.066 141 A HN 0.803 nan 8.150 nan 0.000 0.516 142 D N -0.357 120.083 120.400 0.068 0.000 2.354 142 D HA 0.297 4.937 4.640 0.001 0.000 0.247 142 D C 0.278 176.591 176.300 0.022 0.000 1.138 142 D CA -0.240 53.781 54.000 0.036 0.000 0.958 142 D CB 0.693 41.513 40.800 0.033 0.000 1.144 142 D HN 0.180 nan 8.370 nan 0.000 0.458 143 L N 0.761 121.987 121.223 0.005 0.000 2.678 143 L HA 0.030 4.370 4.340 0.001 0.000 0.285 143 L C 1.620 178.469 176.870 -0.034 0.000 1.233 143 L CA 1.282 56.114 54.840 -0.013 0.000 0.920 143 L CB -0.202 41.849 42.059 -0.014 0.000 1.176 143 L HN 0.840 nan 8.230 nan 0.000 0.495 144 G N 1.465 110.223 108.800 -0.070 0.000 2.176 144 G HA2 -0.328 3.633 3.960 0.001 0.000 0.232 144 G HA3 -0.328 3.633 3.960 0.001 0.000 0.232 144 G C 0.832 175.613 174.900 -0.200 0.000 0.986 144 G CA 0.498 45.495 45.100 -0.172 0.000 0.643 144 G HN 0.647 nan 8.290 nan 0.000 0.522 145 T N 0.320 114.841 114.554 -0.056 0.000 2.857 145 T HA 0.158 4.508 4.350 0.001 0.000 0.266 145 T C 2.598 177.302 174.700 0.006 0.000 1.048 145 T CA 1.647 63.755 62.100 0.013 0.000 1.139 145 T CB -0.212 68.686 68.868 0.051 0.000 0.874 145 T HN 0.396 nan 8.240 nan 0.000 0.455 146 L N 1.262 122.474 121.223 -0.017 0.000 1.989 146 L HA -0.130 4.211 4.340 0.001 0.000 0.211 146 L C 2.693 179.555 176.870 -0.014 0.000 1.071 146 L CA 1.986 56.819 54.840 -0.010 0.000 0.749 146 L CB -0.782 41.268 42.059 -0.015 0.000 0.890 146 L HN 0.351 nan 8.230 nan 0.000 0.431 147 N N -0.284 118.381 118.700 -0.058 0.000 2.043 147 N HA -0.223 4.518 4.740 0.001 0.000 0.193 147 N C 1.865 177.392 175.510 0.029 0.000 1.037 147 N CA 1.737 54.756 53.050 -0.052 0.000 0.851 147 N CB -0.187 38.226 38.487 -0.123 0.000 1.027 147 N HN 0.376 nan 8.380 nan 0.000 0.422 148 H N -1.777 117.300 119.070 0.011 0.000 2.387 148 H HA -0.100 4.456 4.556 0.000 0.000 0.299 148 H C 2.035 177.370 175.328 0.012 0.000 1.099 148 H CA 1.596 57.652 56.048 0.013 0.000 1.315 148 H CB -0.081 29.690 29.762 0.015 0.000 1.380 148 H HN 0.438 nan 8.280 nan 0.000 0.513 149 T N -0.276 114.354 114.554 0.128 0.000 2.896 149 T HA -0.071 4.280 4.350 0.001 0.000 0.263 149 T C 1.862 176.593 174.700 0.051 0.000 1.050 149 T CA 0.865 63.010 62.100 0.074 0.000 1.140 149 T CB 0.085 68.983 68.868 0.051 0.000 0.877 149 T HN 0.197 nan 8.240 nan 0.000 0.457 150 K N 0.524 120.950 120.400 0.042 0.000 2.063 150 K HA 0.058 4.379 4.320 0.001 0.000 0.208 150 K C 2.290 178.912 176.600 0.037 0.000 1.048 150 K CA 1.500 57.805 56.287 0.030 0.000 0.928 150 K CB -0.407 32.105 32.500 0.020 0.000 0.713 150 K HN 0.347 nan 8.250 nan 0.000 0.442 151 L N 0.355 121.611 121.223 0.056 0.000 2.046 151 L HA -0.208 4.133 4.340 0.001 0.000 0.208 151 L C 2.360 179.255 176.870 0.042 0.000 1.077 151 L CA 1.328 56.201 54.840 0.055 0.000 0.747 151 L CB -0.618 41.492 42.059 0.085 0.000 0.896 151 L HN 0.248 nan 8.230 nan 0.000 0.432 152 T N 0.069 114.650 114.554 0.045 0.000 2.737 152 T HA -0.106 4.244 4.350 0.001 0.000 0.265 152 T C 1.969 176.686 174.700 0.028 0.000 1.038 152 T CA 1.025 63.144 62.100 0.032 0.000 1.144 152 T CB -0.184 68.705 68.868 0.034 0.000 0.866 152 T HN 0.178 nan 8.240 nan 0.000 0.434 153 L N 0.709 121.948 121.223 0.028 0.000 2.083 153 L HA -0.112 4.229 4.340 0.001 0.000 0.209 153 L C 2.737 179.619 176.870 0.020 0.000 1.083 153 L CA 1.508 56.362 54.840 0.023 0.000 0.752 153 L CB -0.562 41.509 42.059 0.019 0.000 0.899 153 L HN 0.366 nan 8.230 nan 0.000 0.433 154 E N 0.266 120.479 120.200 0.021 0.000 2.072 154 E HA -0.202 4.149 4.350 0.001 0.000 0.191 154 E C 2.272 178.882 176.600 0.017 0.000 0.985 154 E CA 1.076 57.487 56.400 0.018 0.000 0.801 154 E CB 0.034 29.745 29.700 0.018 0.000 0.750 154 E HN 0.445 nan 8.360 nan 0.000 0.452 155 A N 0.938 123.769 122.820 0.018 0.000 1.902 155 A HA -0.177 4.143 4.320 0.001 0.000 0.217 155 A C 2.152 179.746 177.584 0.016 0.000 1.181 155 A CA 1.101 53.148 52.037 0.016 0.000 0.623 155 A CB -0.650 18.360 19.000 0.016 0.000 0.818 155 A HN 0.263 nan 8.150 nan 0.000 0.443 156 L N -0.860 120.374 121.223 0.018 0.000 1.976 156 L HA -0.214 4.127 4.340 0.001 0.000 0.209 156 L C 3.155 180.035 176.870 0.018 0.000 1.071 156 L CA 1.236 56.088 54.840 0.019 0.000 0.746 156 L CB -0.682 41.391 42.059 0.023 0.000 0.890 156 L HN 0.437 nan 8.230 nan 0.000 0.432 157 A N 0.027 122.857 122.820 0.017 0.000 1.948 157 A HA -0.250 4.070 4.320 0.001 0.000 0.220 157 A C 2.470 180.061 177.584 0.013 0.000 1.177 157 A CA 1.867 53.913 52.037 0.015 0.000 0.636 157 A CB -0.769 18.239 19.000 0.014 0.000 0.815 157 A HN 0.467 nan 8.150 nan 0.000 0.449 158 A N -1.881 120.946 122.820 0.013 0.000 2.024 158 A HA -0.121 4.200 4.320 0.001 0.000 0.220 158 A C 1.759 179.349 177.584 0.010 0.000 1.164 158 A CA 1.610 53.653 52.037 0.011 0.000 0.643 158 A CB -0.154 18.853 19.000 0.011 0.000 0.806 158 A HN 0.447 nan 8.150 nan 0.000 0.451 159 Q N -0.918 118.889 119.800 0.011 0.000 2.157 159 Q HA 0.154 4.494 4.340 0.001 0.000 0.229 159 Q C -0.520 175.486 176.000 0.011 0.000 0.827 159 Q CA -0.063 55.746 55.803 0.010 0.000 1.055 159 Q CB 0.354 29.098 28.738 0.010 0.000 1.157 159 Q HN 0.754 nan 8.270 nan 0.000 0.482 160 Q N -0.186 119.621 119.800 0.012 0.000 2.411 160 Q HA -0.165 4.175 4.340 0.001 0.000 0.305 160 Q C -0.471 175.538 176.000 0.015 0.000 1.273 160 Q CA 0.439 56.250 55.803 0.013 0.000 0.895 160 Q CB -1.814 26.931 28.738 0.011 0.000 1.198 160 Q HN 0.096 nan 8.270 nan 0.000 0.470 161 V N 1.152 121.076 119.914 0.017 0.000 2.408 161 V HA 0.160 4.281 4.120 0.001 0.000 0.267 161 V C 0.758 176.868 176.094 0.025 0.000 1.047 161 V CA -0.002 62.310 62.300 0.020 0.000 0.937 161 V CB 1.624 33.460 31.823 0.021 0.000 0.999 161 V HN 0.329 nan 8.190 nan 0.000 0.472 162 S N 4.468 120.185 115.700 0.029 0.000 2.562 162 S HA 0.095 4.565 4.470 0.001 0.000 0.281 162 S C 0.055 174.683 174.600 0.046 0.000 1.333 162 S CA -0.401 57.821 58.200 0.036 0.000 1.052 162 S CB 0.354 63.578 63.200 0.039 0.000 0.884 162 S HN 0.955 nan 8.310 nan 0.000 0.506 163 C N 5.158 124.486 119.300 0.047 0.000 2.325 163 C HA 0.725 5.186 4.460 0.001 0.000 0.347 163 C C 1.452 176.490 174.990 0.080 0.000 1.263 163 C CA -0.249 58.802 59.018 0.055 0.000 1.806 163 C CB -0.590 27.172 27.740 0.037 0.000 2.405 163 C HN 1.008 nan 8.230 nan 0.000 0.537 164 A N 4.343 127.233 122.820 0.117 0.000 2.119 164 A HA 0.545 4.866 4.320 0.001 0.000 0.216 164 A C 1.216 178.893 177.584 0.156 0.000 1.152 164 A CA 1.109 53.270 52.037 0.206 0.000 0.708 164 A CB -0.644 18.527 19.000 0.286 0.000 0.805 164 A HN 2.175 nan 8.150 nan 0.000 0.460 165 G N -2.269 106.565 108.800 0.057 0.000 2.347 165 G HA2 0.328 4.288 3.960 0.001 0.000 0.341 165 G HA3 0.328 4.288 3.960 0.001 0.000 0.341 165 G C -1.510 173.374 174.900 -0.028 0.000 1.287 165 G CA -0.721 44.351 45.100 -0.046 0.000 0.984 165 G HN 0.400 nan 8.290 nan 0.000 0.526 166 L N -0.508 120.670 121.223 -0.076 0.000 2.330 166 L HA 0.854 5.194 4.340 0.001 0.000 0.271 166 L C 0.394 177.224 176.870 -0.067 0.000 1.013 166 L CA -1.212 53.600 54.840 -0.047 0.000 0.816 166 L CB 1.716 43.739 42.059 -0.059 0.000 1.287 166 L HN 0.636 nan 8.230 nan 0.000 0.435 167 V N 2.915 122.820 119.914 -0.016 0.000 2.531 167 V HA 0.456 4.576 4.120 0.001 0.000 0.301 167 V C 0.008 176.087 176.094 -0.025 0.000 1.034 167 V CA -0.649 61.630 62.300 -0.035 0.000 0.865 167 V CB 1.952 33.816 31.823 0.067 0.000 0.995 167 V HN 0.493 nan 8.190 nan 0.000 0.424 168 I N 3.784 124.313 120.570 -0.068 0.000 2.436 168 I HA 0.200 4.370 4.170 0.001 0.000 0.289 168 I C 1.669 177.811 176.117 0.040 0.000 1.083 168 I CA 0.386 61.685 61.300 -0.001 0.000 1.372 168 I CB 1.038 39.032 38.000 -0.011 0.000 1.408 168 I HN 0.823 nan 8.210 nan 0.000 0.516 169 G N 4.025 112.869 108.800 0.074 0.000 2.448 169 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 169 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 169 G C 0.675 175.636 174.900 0.101 0.000 1.135 169 G CA 0.345 45.497 45.100 0.086 0.000 0.784 169 G HN 0.527 nan 8.290 nan 0.000 0.543 170 S N -0.791 114.983 115.700 0.123 0.000 2.736 170 S HA 0.453 4.924 4.470 0.001 0.000 0.285 170 S C -1.767 172.958 174.600 0.209 0.000 1.163 170 S CA -0.863 57.415 58.200 0.131 0.000 1.025 170 S CB 0.618 63.869 63.200 0.084 0.000 1.030 170 S HN 0.290 nan 8.310 nan 0.000 0.486 171 W N 8.073 129.361 121.300 -0.020 0.000 2.417 171 W HA 0.457 5.117 4.660 0.000 0.000 0.315 171 W C -2.986 173.521 176.519 -0.021 0.000 1.045 171 W CA -2.558 54.771 57.345 -0.027 0.000 1.221 171 W CB 1.917 31.349 29.460 -0.046 0.000 1.309 171 W HN 0.463 nan 8.180 nan 0.000 0.453 172 P HA 0.087 nan 4.420 nan 0.000 0.281 172 P C -0.302 176.584 177.300 -0.690 0.000 1.286 172 P CA 0.383 63.161 63.100 -0.536 0.000 0.772 172 P CB 1.272 32.697 31.700 -0.457 0.000 0.862 173 D N 4.378 124.579 120.400 -0.332 0.000 2.357 173 D HA 0.114 4.755 4.640 0.001 0.000 0.242 173 D C -1.666 174.523 176.300 -0.184 0.000 1.153 173 D CA -0.568 53.312 54.000 -0.201 0.000 0.918 173 D CB 0.128 40.892 40.800 -0.061 0.000 1.181 173 D HN 0.273 nan 8.370 nan 0.000 0.435 174 P HA -0.135 nan 4.420 nan 0.000 0.122 174 P C -2.490 174.675 177.300 -0.224 0.000 0.858 174 P CA -0.115 62.904 63.100 -0.134 0.000 1.002 174 P CB -0.794 30.852 31.700 -0.090 0.000 1.539 175 P HA 0.219 nan 4.420 nan 0.000 0.276 175 P C 0.959 178.140 177.300 -0.198 0.000 1.253 175 P CA 0.207 63.067 63.100 -0.399 0.000 0.766 175 P CB 0.950 32.401 31.700 -0.415 0.000 0.845 176 G N 2.061 110.753 108.800 -0.180 0.000 2.570 176 G HA2 0.082 4.043 3.960 0.001 0.000 0.276 176 G HA3 0.082 4.043 3.960 0.001 0.000 0.276 176 G C 1.001 175.866 174.900 -0.057 0.000 1.346 176 G CA -0.618 44.423 45.100 -0.098 0.000 1.034 176 G HN 0.414 nan 8.290 nan 0.000 0.512 177 L N -0.790 120.413 121.223 -0.034 0.000 2.017 177 L HA -0.109 4.232 4.340 0.001 0.000 0.208 177 L C 3.074 179.944 176.870 0.000 0.000 1.073 177 L CA 0.654 55.487 54.840 -0.012 0.000 0.745 177 L CB -0.620 41.432 42.059 -0.011 0.000 0.894 177 L HN 0.290 nan 8.230 nan 0.000 0.432 178 V N 0.024 119.933 119.914 -0.008 0.000 2.358 178 V HA -0.247 3.873 4.120 0.001 0.000 0.246 178 V C 2.732 178.843 176.094 0.029 0.000 1.047 178 V CA 1.759 64.062 62.300 0.005 0.000 1.035 178 V CB -0.832 30.988 31.823 -0.005 0.000 0.658 178 V HN 0.463 nan 8.190 nan 0.000 0.452 179 A N -0.008 122.818 122.820 0.010 0.000 1.902 179 A HA -0.083 4.238 4.320 0.001 0.000 0.217 179 A C 2.415 180.130 177.584 0.218 0.000 1.181 179 A CA 2.024 54.100 52.037 0.065 0.000 0.623 179 A CB -0.748 18.167 19.000 -0.142 0.000 0.818 179 A HN 0.553 nan 8.150 nan 0.000 0.443 180 A N -0.777 122.133 122.820 0.149 0.000 1.902 180 A HA -0.096 4.224 4.320 0.001 0.000 0.217 180 A C 2.485 180.152 177.584 0.138 0.000 1.181 180 A CA 2.166 54.331 52.037 0.213 0.000 0.623 180 A CB -1.037 18.037 19.000 0.122 0.000 0.818 180 A HN 0.576 nan 8.150 nan 0.000 0.443 181 S N 0.176 115.925 115.700 0.082 0.000 2.353 181 S HA -0.233 4.238 4.470 0.001 0.000 0.222 181 S C 2.012 176.645 174.600 0.054 0.000 1.035 181 S CA 1.844 60.075 58.200 0.051 0.000 1.025 181 S CB -0.608 62.610 63.200 0.031 0.000 0.902 181 S HN 0.628 nan 8.310 nan 0.000 0.440 182 N N 1.205 119.947 118.700 0.070 0.000 2.104 182 N HA -0.126 4.615 4.740 0.001 0.000 0.190 182 N C 1.863 177.408 175.510 0.058 0.000 1.024 182 N CA 1.373 54.461 53.050 0.064 0.000 0.853 182 N CB -0.626 37.908 38.487 0.079 0.000 1.008 182 N HN 0.534 nan 8.380 nan 0.000 0.424 183 R N 0.615 121.173 120.500 0.096 0.000 2.083 183 R HA 0.006 4.347 4.340 0.001 0.000 0.237 183 R C 2.101 178.372 176.300 -0.049 0.000 1.137 183 R CA 1.637 57.728 56.100 -0.015 0.000 0.951 183 R CB -0.185 30.052 30.300 -0.104 0.000 0.851 183 R HN 0.058 nan 8.270 nan 0.000 0.434 184 S N 0.128 115.822 115.700 -0.009 0.000 2.368 184 S HA -0.130 4.340 4.470 0.001 0.000 0.225 184 S C 1.916 176.502 174.600 -0.024 0.000 1.030 184 S CA 1.191 59.377 58.200 -0.022 0.000 0.999 184 S CB -0.206 62.992 63.200 -0.002 0.000 0.844 184 S HN 0.590 nan 8.310 nan 0.000 0.459 185 A N 1.061 123.876 122.820 -0.010 0.000 1.968 185 A HA 0.099 4.419 4.320 0.001 0.000 0.217 185 A C 2.070 179.642 177.584 -0.020 0.000 1.169 185 A CA 0.846 52.877 52.037 -0.011 0.000 0.638 185 A CB -0.565 18.434 19.000 -0.001 0.000 0.812 185 A HN 0.442 nan 8.150 nan 0.000 0.446 186 L N -0.755 120.452 121.223 -0.025 0.000 2.046 186 L HA -0.171 4.170 4.340 0.001 0.000 0.208 186 L C 2.945 179.782 176.870 -0.055 0.000 1.077 186 L CA 1.082 55.900 54.840 -0.037 0.000 0.747 186 L CB -0.415 41.617 42.059 -0.044 0.000 0.896 186 L HN 0.412 nan 8.230 nan 0.000 0.432 187 A N -0.484 122.294 122.820 -0.070 0.000 2.172 187 A HA -0.122 4.199 4.320 0.001 0.000 0.216 187 A C 2.309 179.858 177.584 -0.059 0.000 1.154 187 A CA 0.978 52.967 52.037 -0.082 0.000 0.701 187 A CB -0.391 18.551 19.000 -0.097 0.000 0.789 187 A HN 0.321 nan 8.150 nan 0.000 0.465 188 R N -0.472 120.002 120.500 -0.043 0.000 2.210 188 R HA 0.128 4.468 4.340 0.001 0.000 0.203 188 R C 1.747 178.032 176.300 -0.026 0.000 1.010 188 R CA 1.191 57.272 56.100 -0.031 0.000 1.008 188 R CB -0.145 30.141 30.300 -0.023 0.000 0.923 188 R HN 0.809 nan 8.270 nan 0.000 0.469 189 I N -4.044 116.510 120.570 -0.027 0.000 3.708 189 I HA 0.388 4.559 4.170 0.001 0.000 0.302 189 I C 0.565 176.668 176.117 -0.023 0.000 1.255 189 I CA -0.149 61.140 61.300 -0.019 0.000 1.362 189 I CB 0.514 38.507 38.000 -0.012 0.000 1.100 189 I HN -0.136 nan 8.210 nan 0.000 0.434 190 A N 0.816 123.614 122.820 -0.037 0.000 2.599 190 A HA 0.684 5.004 4.320 0.001 0.000 0.290 190 A C -1.113 176.426 177.584 -0.076 0.000 1.101 190 A CA -0.648 51.362 52.037 -0.046 0.000 0.674 190 A CB 1.022 20.000 19.000 -0.037 0.000 1.277 190 A HN 0.137 nan 8.150 nan 0.000 0.419 191 M N 1.230 120.773 119.600 -0.095 0.000 2.227 191 M HA 0.319 4.800 4.480 0.001 0.000 0.349 191 M C -0.530 175.658 176.300 -0.188 0.000 1.443 191 M CA 0.135 55.345 55.300 -0.150 0.000 1.110 191 M CB 0.529 33.016 32.600 -0.188 0.000 1.773 191 M HN 0.350 nan 8.290 nan 0.000 0.463 192 V N 7.495 127.288 119.914 -0.202 0.000 2.370 192 V HA 0.151 4.272 4.120 0.001 0.000 0.257 192 V C 1.343 177.250 176.094 -0.312 0.000 1.064 192 V CA -0.389 61.770 62.300 -0.235 0.000 0.975 192 V CB 0.073 31.753 31.823 -0.239 0.000 1.067 192 V HN 0.761 nan 8.190 nan 0.000 0.485 193 R N 3.193 123.472 120.500 -0.367 0.000 2.090 193 R HA 0.240 4.581 4.340 0.001 0.000 0.228 193 R C 0.650 176.688 176.300 -0.437 0.000 1.110 193 R CA 1.092 56.890 56.100 -0.503 0.000 0.973 193 R CB -0.139 29.728 30.300 -0.721 0.000 0.869 193 R HN 0.738 nan 8.270 nan 0.000 0.440 194 A N -0.779 121.768 122.820 -0.456 0.000 2.612 194 A HA 0.737 5.057 4.320 0.001 0.000 0.293 194 A C -1.670 175.661 177.584 -0.422 0.000 1.075 194 A CA -0.198 51.480 52.037 -0.598 0.000 0.680 194 A CB 1.598 19.850 19.000 -1.246 0.000 1.279 194 A HN 0.111 nan 8.150 nan 0.000 0.411 195 A N 1.557 124.133 122.820 -0.405 0.000 2.363 195 A HA 0.633 4.954 4.320 0.001 0.000 0.296 195 A C -0.653 176.836 177.584 -0.160 0.000 1.237 195 A CA -0.341 51.512 52.037 -0.307 0.000 0.773 195 A CB 0.085 18.728 19.000 -0.596 0.000 1.153 195 A HN 0.821 nan 8.150 nan 0.000 0.473 196 L N 3.401 124.584 121.223 -0.067 0.000 2.360 196 L HA 0.253 4.593 4.340 0.001 0.000 0.276 196 L C -2.138 174.784 176.870 0.087 0.000 1.121 196 L CA -1.717 53.110 54.840 -0.022 0.000 0.845 196 L CB 0.755 42.821 42.059 0.010 0.000 1.143 196 L HN 0.402 nan 8.230 nan 0.000 0.452 197 P HA -0.029 nan 4.420 nan 0.000 0.264 197 P C -0.294 177.057 177.300 0.085 0.000 1.183 197 P CA -0.075 63.088 63.100 0.106 0.000 0.763 197 P CB 0.563 32.298 31.700 0.059 0.000 0.807 198 A N 3.398 126.259 122.820 0.068 0.000 2.531 198 A HA 0.392 4.712 4.320 0.001 0.000 0.236 198 A C 1.611 179.223 177.584 0.047 0.000 1.062 198 A CA 0.801 52.865 52.037 0.044 0.000 0.760 198 A CB -1.279 17.721 19.000 0.001 0.000 0.995 198 A HN 0.891 nan 8.150 nan 0.000 0.501 199 G N 0.330 109.164 108.800 0.055 0.000 2.179 199 G HA2 -0.029 3.931 3.960 0.001 0.000 0.260 199 G HA3 -0.029 3.931 3.960 0.001 0.000 0.260 199 G C 1.211 176.169 174.900 0.097 0.000 0.977 199 G CA 1.191 46.328 45.100 0.062 0.000 0.641 199 G HN 2.034 nan 8.290 nan 0.000 0.533 200 A N 0.397 123.289 122.820 0.120 0.000 1.986 200 A HA 0.289 4.610 4.320 0.001 0.000 0.220 200 A C 2.792 180.559 177.584 0.306 0.000 1.171 200 A CA 2.622 54.774 52.037 0.192 0.000 0.640 200 A CB -0.779 18.317 19.000 0.160 0.000 0.811 200 A HN 1.871 nan 8.150 nan 0.000 0.451 201 A N -0.052 122.892 122.820 0.206 0.000 2.125 201 A HA 0.026 4.346 4.320 0.001 0.000 0.219 201 A C 2.100 179.726 177.584 0.071 0.000 1.156 201 A CA 1.821 53.939 52.037 0.135 0.000 0.671 201 A CB -0.593 18.458 19.000 0.084 0.000 0.794 201 A HN 1.079 nan 8.150 nan 0.000 0.459 202 S N -1.002 114.752 115.700 0.089 0.000 2.575 202 S HA 0.473 4.944 4.470 0.001 0.000 0.237 202 S C 0.199 174.846 174.600 0.078 0.000 0.975 202 S CA -0.590 57.644 58.200 0.057 0.000 0.960 202 S CB -0.540 62.686 63.200 0.044 0.000 0.822 202 S HN 0.312 nan 8.310 nan 0.000 0.472 203 L N 1.730 123.040 121.223 0.145 0.000 2.418 203 L HA 0.476 4.817 4.340 0.001 0.000 0.265 203 L C 0.212 177.158 176.870 0.127 0.000 1.143 203 L CA -0.622 54.320 54.840 0.170 0.000 0.809 203 L CB 0.385 42.611 42.059 0.277 0.000 1.124 203 L HN 0.196 nan 8.230 nan 0.000 0.456 204 D N 0.099 120.563 120.400 0.107 0.000 2.387 204 D HA 0.280 4.920 4.640 0.001 0.000 0.255 204 D C 0.778 177.146 176.300 0.114 0.000 1.081 204 D CA 0.029 54.071 54.000 0.070 0.000 0.994 204 D CB 1.638 42.467 40.800 0.047 0.000 1.127 204 D HN 0.604 nan 8.370 nan 0.000 0.513 205 A N 1.263 124.126 122.820 0.073 0.000 1.893 205 A HA -0.267 4.053 4.320 0.001 0.000 0.222 205 A C 2.001 179.668 177.584 0.137 0.000 1.309 205 A CA 3.031 55.126 52.037 0.096 0.000 0.681 205 A CB -1.456 17.575 19.000 0.052 0.000 0.842 205 A HN 0.661 nan 8.150 nan 0.000 0.468 206 G N -1.211 107.646 108.800 0.096 0.000 2.421 206 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 206 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 206 G C 1.195 176.150 174.900 0.091 0.000 1.171 206 G CA 1.214 46.363 45.100 0.082 0.000 0.775 206 G HN 0.540 nan 8.290 nan 0.000 0.543 207 D N -0.181 120.279 120.400 0.100 0.000 2.183 207 D HA -0.057 4.584 4.640 0.001 0.000 0.203 207 D C 1.975 178.342 176.300 0.112 0.000 0.969 207 D CA 0.353 54.407 54.000 0.090 0.000 0.842 207 D CB -0.200 40.651 40.800 0.085 0.000 0.957 207 D HN 0.306 nan 8.370 nan 0.000 0.484 208 F N 1.961 121.933 119.950 0.036 0.000 2.146 208 F HA -0.106 4.422 4.527 0.001 0.000 0.298 208 F C 2.309 178.142 175.800 0.055 0.000 1.096 208 F CA 1.334 59.361 58.000 0.046 0.000 1.275 208 F CB -0.113 38.913 39.000 0.043 0.000 1.008 208 F HN -0.090 nan 8.300 nan 0.000 0.480 209 A N 0.171 123.096 122.820 0.175 0.000 1.933 209 A HA -0.086 4.235 4.320 0.001 0.000 0.218 209 A C 2.356 179.947 177.584 0.011 0.000 1.175 209 A CA 1.770 53.864 52.037 0.095 0.000 0.628 209 A CB -1.489 17.579 19.000 0.114 0.000 0.814 209 A HN 0.467 nan 8.150 nan 0.000 0.444 210 A N -0.953 121.873 122.820 0.010 0.000 1.929 210 A HA -0.052 4.268 4.320 0.001 0.000 0.216 210 A C 2.201 179.762 177.584 -0.038 0.000 1.176 210 A CA 1.758 53.794 52.037 -0.002 0.000 0.628 210 A CB -0.491 18.516 19.000 0.011 0.000 0.816 210 A HN 0.528 nan 8.150 nan 0.000 0.444 211 M N 0.241 119.787 119.600 -0.090 0.000 2.086 211 M HA -0.117 4.364 4.480 0.001 0.000 0.261 211 M C 2.031 178.235 176.300 -0.160 0.000 1.067 211 M CA 2.331 57.547 55.300 -0.140 0.000 1.116 211 M CB -0.838 31.637 32.600 -0.208 0.000 1.348 211 M HN 0.362 nan 8.290 nan 0.000 0.407 212 S N 1.036 116.596 115.700 -0.232 0.000 2.382 212 S HA -0.061 4.410 4.470 0.001 0.000 0.228 212 S C 2.030 176.693 174.600 0.104 0.000 1.027 212 S CA 1.329 59.484 58.200 -0.075 0.000 0.991 212 S CB -0.516 62.616 63.200 -0.113 0.000 0.823 212 S HN 0.684 nan 8.310 nan 0.000 0.469 213 A N 1.128 123.975 122.820 0.044 0.000 1.969 213 A HA 0.242 4.562 4.320 0.001 0.000 0.218 213 A C 2.243 179.868 177.584 0.068 0.000 1.169 213 A CA 1.478 53.559 52.037 0.072 0.000 0.635 213 A CB -0.731 18.293 19.000 0.041 0.000 0.810 213 A HN 0.506 nan 8.150 nan 0.000 0.445 214 A N -0.616 122.217 122.820 0.021 0.000 2.021 214 A HA 0.409 4.729 4.320 0.001 0.000 0.216 214 A C 2.315 179.878 177.584 -0.035 0.000 1.163 214 A CA 1.372 53.407 52.037 -0.003 0.000 0.676 214 A CB -0.581 18.406 19.000 -0.021 0.000 0.818 214 A HN 0.862 nan 8.150 nan 0.000 0.453 215 A N -1.070 121.709 122.820 -0.068 0.000 1.970 215 A HA 0.378 4.699 4.320 0.001 0.000 0.216 215 A C 0.488 177.852 177.584 -0.367 0.000 1.170 215 A CA 0.357 52.248 52.037 -0.244 0.000 0.645 215 A CB -0.247 18.542 19.000 -0.352 0.000 0.816 215 A HN 0.358 nan 8.150 nan 0.000 0.447 216 F N -0.042 119.914 119.950 0.009 0.000 2.450 216 F HA 0.363 4.890 4.527 0.001 0.000 0.332 216 F C 0.126 175.977 175.800 0.086 0.000 1.093 216 F CA -1.303 56.741 58.000 0.074 0.000 1.003 216 F CB 0.944 40.057 39.000 0.187 0.000 1.151 216 F HN -0.039 nan 8.300 nan 0.000 0.474 217 D N 2.562 123.139 120.400 0.295 0.000 2.389 217 D HA -0.029 4.612 4.640 0.001 0.000 0.263 217 D C 1.421 177.888 176.300 0.278 0.000 1.255 217 D CA 0.275 54.414 54.000 0.231 0.000 0.914 217 D CB 0.568 41.485 40.800 0.195 0.000 1.116 217 D HN 0.642 nan 8.370 nan 0.000 0.502 218 R N 3.857 124.460 120.500 0.172 0.000 2.139 218 R HA -0.211 4.129 4.340 0.001 0.000 0.243 218 R C 1.001 177.355 176.300 0.090 0.000 1.145 218 R CA 1.447 57.616 56.100 0.116 0.000 0.976 218 R CB 0.056 30.398 30.300 0.071 0.000 0.866 218 R HN 0.345 nan 8.270 nan 0.000 0.449 219 N N -0.153 118.613 118.700 0.110 0.000 2.142 219 N HA -0.171 4.570 4.740 0.001 0.000 0.186 219 N C 1.033 176.609 175.510 0.111 0.000 1.023 219 N CA 1.380 54.482 53.050 0.087 0.000 0.852 219 N CB -0.563 37.975 38.487 0.086 0.000 0.998 219 N HN 0.377 nan 8.380 nan 0.000 0.424 220 W N 1.756 123.069 121.300 0.022 0.000 2.354 220 W HA -0.130 4.530 4.660 0.001 0.000 0.315 220 W C 1.859 178.379 176.519 0.003 0.000 1.206 220 W CA 1.141 58.500 57.345 0.022 0.000 1.290 220 W CB -0.592 28.897 29.460 0.048 0.000 1.152 220 W HN -0.203 nan 8.180 nan 0.000 0.489 221 V N 1.793 121.612 119.914 -0.159 0.000 2.252 221 V HA -0.359 3.762 4.120 0.001 0.000 0.249 221 V C 2.573 178.457 176.094 -0.350 0.000 1.056 221 V CA 2.727 64.772 62.300 -0.426 0.000 1.022 221 V CB -1.952 29.770 31.823 -0.168 0.000 0.641 221 V HN 0.366 nan 8.190 nan 0.000 0.445 222 A N 0.368 123.083 122.820 -0.176 0.000 1.978 222 A HA -0.103 4.217 4.320 0.001 0.000 0.220 222 A C 2.280 179.772 177.584 -0.153 0.000 1.170 222 A CA 1.902 53.860 52.037 -0.132 0.000 0.636 222 A CB -1.042 17.921 19.000 -0.063 0.000 0.810 222 A HN 0.598 nan 8.150 nan 0.000 0.448 223 G N -0.805 107.888 108.800 -0.179 0.000 2.744 223 G HA2 0.113 4.073 3.960 0.001 0.000 0.211 223 G HA3 0.113 4.073 3.960 0.001 0.000 0.211 223 G C 1.317 176.089 174.900 -0.214 0.000 1.143 223 G CA 0.468 45.477 45.100 -0.153 0.000 0.788 223 G HN 0.441 nan 8.290 nan 0.000 0.534 224 L N 0.456 121.470 121.223 -0.348 0.000 2.191 224 L HA -0.009 4.332 4.340 0.001 0.000 0.212 224 L C 0.643 177.403 176.870 -0.184 0.000 1.103 224 L CA 0.317 54.961 54.840 -0.327 0.000 0.769 224 L CB -0.216 41.568 42.059 -0.458 0.000 0.908 224 L HN -0.022 nan 8.230 nan 0.000 0.438 225 V N 0.877 120.699 119.914 -0.153 0.000 2.320 225 V HA 0.371 4.491 4.120 0.001 0.000 0.265 225 V C 1.141 177.193 176.094 -0.069 0.000 1.048 225 V CA -0.774 61.468 62.300 -0.096 0.000 0.865 225 V CB -0.126 31.646 31.823 -0.086 0.000 1.043 225 V HN 0.330 nan 8.190 nan 0.000 0.474 226 G N 0.000 108.770 108.800 -0.051 0.000 5.446 226 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 226 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 226 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925