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 3csw_1_A DATA FIRST_RESID 0 DATA SEQUENCE HVLIWWRGKF RRADEISLDF SLFEKSLQGA VYETLRTYSR APFAAYKHYT DATA SEQUENCE RLKRSADFFN LPLSLSFDEF TKVLKAGADE FKQEVRIKVY LFPDSGEVLF DATA SEQUENCE VFSPLNIPDL ETGVEVKISN VRRIPDLSTP PALKITGRTD IVLARREIVD DATA SEQUENCE CYDVILLGLN GQVCEGSFSN VFLVKEGKLI TPSLDSGILD GITRENVIKL DATA SEQUENCE AKSLEIPVEE RVVWVWELFE ADEXFLTHTS AGVVPVRRLN EHSFFEEEPG DATA SEQUENCE PVTATLXENF EPFVLNLEEN WVGI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.477 175.328 0.248 0.000 0.993 0 H CA 0.000 56.126 56.048 0.130 0.000 1.023 0 H CB 0.000 29.827 29.762 0.108 0.000 1.292 1 V N 2.578 122.617 119.914 0.209 0.000 2.357 1 V HA 0.611 4.727 4.120 -0.008 0.000 0.284 1 V C 0.218 176.487 176.094 0.292 0.000 1.018 1 V CA -0.668 61.796 62.300 0.273 0.000 0.841 1 V CB 1.262 33.197 31.823 0.186 0.000 0.991 1 V HN 0.734 nan 8.190 nan 0.000 0.437 2 L N 7.300 128.789 121.223 0.443 0.000 2.322 2 L HA 0.784 5.119 4.340 -0.008 0.000 0.279 2 L C -0.400 176.818 176.870 0.580 0.000 1.036 2 L CA -0.055 55.049 54.840 0.439 0.000 0.807 2 L CB 1.531 43.840 42.059 0.416 0.000 1.226 2 L HN 0.712 nan 8.230 nan 0.000 0.433 3 I N 0.211 121.104 120.570 0.539 0.000 2.828 3 I HA 0.536 4.702 4.170 -0.008 0.000 0.302 3 I C -1.861 174.653 176.117 0.663 0.000 1.101 3 I CA -0.750 60.904 61.300 0.589 0.000 1.031 3 I CB 1.963 40.180 38.000 0.362 0.000 1.231 3 I HN 0.833 nan 8.210 nan 0.000 0.427 4 W N 7.331 128.930 121.300 0.497 0.000 2.417 4 W HA 0.569 5.224 4.660 -0.009 0.000 0.315 4 W C -1.800 174.993 176.519 0.457 0.000 1.045 4 W CA -0.489 56.978 57.345 0.202 0.000 1.221 4 W CB 1.272 30.645 29.460 -0.144 0.000 1.309 4 W HN 0.700 nan 8.180 nan 0.000 0.453 5 W N 8.124 129.188 121.300 -0.393 0.000 3.405 5 W HA 0.304 4.959 4.660 -0.008 0.000 0.329 5 W C -0.263 175.922 176.519 -0.555 0.000 1.142 5 W CA -1.061 56.131 57.345 -0.255 0.000 1.235 5 W CB 1.211 30.649 29.460 -0.037 0.000 1.341 5 W HN 0.535 nan 8.180 nan 0.000 0.481 6 R N 3.787 123.695 120.500 -0.987 0.000 3.188 6 R HA -0.208 4.128 4.340 -0.008 0.000 0.247 6 R C 0.809 176.659 176.300 -0.749 0.000 0.918 6 R CA 1.346 56.918 56.100 -0.879 0.000 0.629 6 R CB -1.905 27.846 30.300 -0.917 0.000 1.087 6 R HN 1.193 nan 8.270 nan 0.000 0.462 7 G N -2.309 105.840 108.800 -1.086 0.000 2.184 7 G HA2 -0.355 3.600 3.960 -0.008 0.000 0.264 7 G HA3 -0.355 3.600 3.960 -0.008 0.000 0.264 7 G C 0.058 174.576 174.900 -0.636 0.000 0.975 7 G CA 1.034 45.732 45.100 -0.669 0.000 0.642 7 G HN 0.929 nan 8.290 nan 0.000 0.536 8 K N -0.694 119.142 120.400 -0.940 0.000 2.502 8 K HA 0.794 5.109 4.320 -0.008 0.000 0.257 8 K C -0.424 175.868 176.600 -0.514 0.000 0.938 8 K CA -0.749 55.246 56.287 -0.486 0.000 0.819 8 K CB 1.102 33.476 32.500 -0.211 0.000 1.333 8 K HN 0.510 nan 8.250 nan 0.000 0.434 9 F N 1.527 121.462 119.950 -0.024 0.000 2.410 9 F HA 0.669 5.192 4.527 -0.005 0.000 0.334 9 F C 1.174 177.014 175.800 0.067 0.000 1.134 9 F CA 0.510 58.579 58.000 0.115 0.000 1.227 9 F CB 1.287 40.378 39.000 0.152 0.000 1.194 9 F HN 0.632 nan 8.300 nan 0.000 0.571 10 R N -0.236 120.459 120.500 0.325 0.000 2.692 10 R HA 0.700 5.036 4.340 -0.008 0.000 0.269 10 R C -0.674 175.744 176.300 0.196 0.000 1.030 10 R CA -1.360 54.861 56.100 0.200 0.000 0.882 10 R CB 1.010 31.407 30.300 0.161 0.000 1.250 10 R HN 0.628 nan 8.270 nan 0.000 0.465 11 R N 0.421 120.998 120.500 0.129 0.000 2.594 11 R HA 0.540 4.875 4.340 -0.008 0.000 0.272 11 R C 0.563 176.930 176.300 0.111 0.000 1.074 11 R CA 0.439 56.604 56.100 0.108 0.000 1.105 11 R CB -0.037 30.302 30.300 0.066 0.000 1.008 11 R HN 0.792 nan 8.270 nan 0.000 0.472 12 A N 0.996 123.884 122.820 0.112 0.000 2.797 12 A HA 0.254 4.570 4.320 -0.008 0.000 0.287 12 A C 0.805 178.420 177.584 0.052 0.000 1.369 12 A CA 0.320 52.414 52.037 0.094 0.000 0.968 12 A CB -0.334 18.741 19.000 0.125 0.000 1.069 12 A HN 0.922 nan 8.150 nan 0.000 0.571 13 D N -0.030 120.394 120.400 0.040 0.000 2.214 13 D HA 0.031 4.667 4.640 -0.008 0.000 0.217 13 D C 0.529 176.830 176.300 0.001 0.000 0.973 13 D CA 1.101 55.114 54.000 0.021 0.000 0.880 13 D CB 0.303 41.116 40.800 0.021 0.000 1.031 13 D HN 0.366 nan 8.370 nan 0.000 0.468 14 E N -0.085 120.116 120.200 0.001 0.000 2.299 14 E HA 0.445 4.791 4.350 -0.008 0.000 0.265 14 E C -0.817 175.767 176.600 -0.026 0.000 0.911 14 E CA -0.751 55.637 56.400 -0.020 0.000 0.789 14 E CB 2.782 32.475 29.700 -0.012 0.000 1.246 14 E HN 0.135 nan 8.360 nan 0.000 0.427 15 I N 0.410 120.942 120.570 -0.063 0.000 2.533 15 I HA 0.236 4.401 4.170 -0.008 0.000 0.290 15 I C -1.044 175.047 176.117 -0.044 0.000 1.056 15 I CA -0.344 60.907 61.300 -0.082 0.000 1.057 15 I CB 1.632 39.493 38.000 -0.232 0.000 1.240 15 I HN 0.226 nan 8.210 nan 0.000 0.423 16 S N 8.012 123.750 115.700 0.063 0.000 2.438 16 S HA 0.669 5.135 4.470 -0.008 0.000 0.316 16 S C -0.685 174.030 174.600 0.192 0.000 1.084 16 S CA -0.611 57.639 58.200 0.083 0.000 1.107 16 S CB 0.760 64.007 63.200 0.078 0.000 0.981 16 S HN 0.491 nan 8.310 nan 0.000 0.466 17 L N 0.429 121.719 121.223 0.111 0.000 2.376 17 L HA 0.751 5.086 4.340 -0.008 0.000 0.258 17 L C -0.709 176.219 176.870 0.097 0.000 1.013 17 L CA -1.168 53.773 54.840 0.167 0.000 0.822 17 L CB 1.249 43.400 42.059 0.153 0.000 1.388 17 L HN 0.264 nan 8.230 nan 0.000 0.413 18 D N 0.733 121.192 120.400 0.098 0.000 2.493 18 D HA -0.026 4.610 4.640 -0.008 0.000 0.240 18 D C 0.566 176.942 176.300 0.126 0.000 1.142 18 D CA 0.293 54.353 54.000 0.100 0.000 0.872 18 D CB 0.842 41.684 40.800 0.070 0.000 1.173 18 D HN 0.602 nan 8.370 nan 0.000 0.467 19 F N 3.173 123.158 119.950 0.058 0.000 2.161 19 F HA -0.251 4.271 4.527 -0.008 0.000 0.300 19 F C 2.449 178.322 175.800 0.122 0.000 1.089 19 F CA 2.041 60.104 58.000 0.104 0.000 1.282 19 F CB -0.210 38.836 39.000 0.076 0.000 1.010 19 F HN 0.463 nan 8.300 nan 0.000 0.485 20 S N 0.404 116.180 115.700 0.127 0.000 2.382 20 S HA -0.255 4.211 4.470 -0.008 0.000 0.228 20 S C 2.110 176.660 174.600 -0.084 0.000 1.027 20 S CA 1.353 59.567 58.200 0.023 0.000 0.991 20 S CB -1.228 62.029 63.200 0.094 0.000 0.823 20 S HN 0.586 nan 8.310 nan 0.000 0.469 21 L N -0.175 121.019 121.223 -0.049 0.000 2.056 21 L HA 0.053 4.388 4.340 -0.008 0.000 0.207 21 L C 2.362 179.148 176.870 -0.139 0.000 1.078 21 L CA 1.588 56.385 54.840 -0.072 0.000 0.749 21 L CB -0.449 41.586 42.059 -0.040 0.000 0.901 21 L HN 0.330 nan 8.230 nan 0.000 0.433 22 F N 0.872 120.627 119.950 -0.325 0.000 2.102 22 F HA -0.244 4.278 4.527 -0.008 0.000 0.298 22 F C 2.460 178.024 175.800 -0.393 0.000 1.105 22 F CA 2.156 59.932 58.000 -0.374 0.000 1.239 22 F CB -0.370 38.390 39.000 -0.401 0.000 0.991 22 F HN 0.224 nan 8.300 nan 0.000 0.474 23 E N 0.084 119.872 120.200 -0.688 0.000 2.077 23 E HA -0.301 4.045 4.350 -0.008 0.000 0.193 23 E C 2.170 178.541 176.600 -0.381 0.000 0.989 23 E CA 1.387 57.408 56.400 -0.632 0.000 0.800 23 E CB -0.163 29.246 29.700 -0.486 0.000 0.746 23 E HN 0.219 nan 8.360 nan 0.000 0.452 24 K N 0.628 120.877 120.400 -0.251 0.000 2.148 24 K HA -0.089 4.227 4.320 -0.008 0.000 0.204 24 K C 2.018 178.547 176.600 -0.118 0.000 1.050 24 K CA 1.595 57.801 56.287 -0.136 0.000 0.942 24 K CB -0.322 32.138 32.500 -0.067 0.000 0.724 24 K HN 0.148 nan 8.250 nan 0.000 0.446 25 S N 0.082 115.693 115.700 -0.149 0.000 2.507 25 S HA -0.060 4.406 4.470 -0.008 0.000 0.235 25 S C 1.775 176.298 174.600 -0.128 0.000 0.988 25 S CA 0.686 58.856 58.200 -0.049 0.000 0.944 25 S CB -0.519 62.669 63.200 -0.020 0.000 0.762 25 S HN 0.327 nan 8.310 nan 0.000 0.526 26 L N 0.604 121.672 121.223 -0.259 0.000 2.275 26 L HA -0.045 4.290 4.340 -0.008 0.000 0.215 26 L C 2.660 179.458 176.870 -0.120 0.000 1.119 26 L CA 0.998 55.697 54.840 -0.235 0.000 0.790 26 L CB -0.608 41.262 42.059 -0.314 0.000 0.919 26 L HN 0.443 nan 8.230 nan 0.000 0.443 27 Q N 0.154 119.903 119.800 -0.085 0.000 2.435 27 Q HA 0.160 4.496 4.340 -0.008 0.000 0.207 27 Q C 0.686 176.681 176.000 -0.008 0.000 0.956 27 Q CA 0.472 56.257 55.803 -0.030 0.000 0.917 27 Q CB 0.331 29.064 28.738 -0.009 0.000 0.997 27 Q HN 0.513 nan 8.270 nan 0.000 0.497 28 G N 0.078 108.865 108.800 -0.022 0.000 2.640 28 G HA2 0.172 4.127 3.960 -0.008 0.000 0.686 28 G HA3 0.172 4.127 3.960 -0.008 0.000 0.686 28 G C -1.432 173.449 174.900 -0.032 0.000 1.229 28 G CA -0.608 44.487 45.100 -0.009 0.000 0.796 28 G HN 0.248 nan 8.290 nan 0.000 0.654 29 A N 0.523 123.319 122.820 -0.040 0.000 2.337 29 A HA 1.001 5.317 4.320 -0.008 0.000 0.329 29 A C 0.685 178.261 177.584 -0.014 0.000 1.146 29 A CA 0.024 51.977 52.037 -0.140 0.000 0.800 29 A CB 1.421 20.184 19.000 -0.396 0.000 1.220 29 A HN 2.418 nan 8.150 nan 0.000 0.472 30 V N 0.821 120.680 119.914 -0.092 0.000 2.775 30 V HA 0.722 4.837 4.120 -0.008 0.000 0.299 30 V C -0.450 175.674 176.094 0.051 0.000 1.062 30 V CA -0.112 62.185 62.300 -0.005 0.000 1.063 30 V CB -0.015 31.764 31.823 -0.073 0.000 0.994 30 V HN 1.313 nan 8.190 nan 0.000 0.483 31 Y N 0.677 120.910 120.300 -0.112 0.000 2.638 31 Y HA 0.930 5.476 4.550 -0.008 0.000 0.335 31 Y C -0.948 174.858 175.900 -0.157 0.000 1.155 31 Y CA -1.171 56.810 58.100 -0.198 0.000 1.046 31 Y CB 1.681 39.989 38.460 -0.252 0.000 1.303 31 Y HN 0.629 nan 8.280 nan 0.000 0.460 32 E N 0.626 120.744 120.200 -0.138 0.000 2.367 32 E HA 0.540 4.886 4.350 -0.008 0.000 0.273 32 E C -1.510 175.049 176.600 -0.068 0.000 0.903 32 E CA -0.857 55.474 56.400 -0.115 0.000 0.764 32 E CB 2.549 32.234 29.700 -0.024 0.000 1.252 32 E HN 0.776 nan 8.360 nan 0.000 0.446 33 T N 1.638 116.149 114.554 -0.073 0.000 2.841 33 T HA 0.675 5.021 4.350 -0.008 0.000 0.283 33 T C -0.523 173.990 174.700 -0.311 0.000 1.000 33 T CA -0.501 61.530 62.100 -0.114 0.000 0.977 33 T CB 0.840 69.722 68.868 0.024 0.000 0.979 33 T HN 0.131 nan 8.240 nan 0.000 0.446 34 L N 2.434 123.493 121.223 -0.274 0.000 2.327 34 L HA 0.793 5.129 4.340 -0.008 0.000 0.258 34 L C 0.019 176.832 176.870 -0.095 0.000 1.024 34 L CA -1.009 53.670 54.840 -0.268 0.000 0.825 34 L CB 1.966 43.877 42.059 -0.246 0.000 1.386 34 L HN 0.689 nan 8.230 nan 0.000 0.417 35 R N -1.456 119.035 120.500 -0.015 0.000 2.888 35 R HA 0.916 5.252 4.340 -0.008 0.000 0.264 35 R C -1.073 175.201 176.300 -0.043 0.000 1.045 35 R CA -0.696 55.362 56.100 -0.070 0.000 0.962 35 R CB 1.641 31.851 30.300 -0.149 0.000 1.210 35 R HN 0.612 nan 8.270 nan 0.000 0.479 36 T N -1.542 112.947 114.554 -0.108 0.000 2.925 36 T HA 0.507 4.853 4.350 -0.008 0.000 0.285 36 T C -0.930 173.650 174.700 -0.200 0.000 1.021 36 T CA -0.635 61.464 62.100 -0.003 0.000 1.042 36 T CB 0.948 69.852 68.868 0.060 0.000 1.037 36 T HN 0.451 nan 8.240 nan 0.000 0.481 37 Y N 0.251 120.719 120.300 0.281 0.000 2.350 37 Y HA 0.485 5.030 4.550 -0.009 0.000 0.338 37 Y C 0.993 176.991 175.900 0.162 0.000 0.961 37 Y CA -0.835 57.389 58.100 0.207 0.000 1.100 37 Y CB 1.885 40.499 38.460 0.257 0.000 1.179 37 Y HN 0.969 nan 8.280 nan 0.000 0.454 38 S N 2.280 118.111 115.700 0.218 0.000 3.533 38 S HA -0.329 4.136 4.470 -0.008 0.000 0.347 38 S C 0.777 175.440 174.600 0.105 0.000 1.101 38 S CA 1.236 59.506 58.200 0.117 0.000 1.009 38 S CB -1.141 62.095 63.200 0.060 0.000 0.916 38 S HN 0.887 nan 8.310 nan 0.000 0.496 39 R N -3.403 117.167 120.500 0.116 0.000 3.994 39 R HA -0.237 4.098 4.340 -0.008 0.000 0.403 39 R C 0.166 176.548 176.300 0.138 0.000 1.126 39 R CA 1.194 57.355 56.100 0.102 0.000 1.143 39 R CB -2.287 28.059 30.300 0.077 0.000 1.695 39 R HN 0.846 nan 8.270 nan 0.000 0.555 40 A N 1.706 124.656 122.820 0.216 0.000 2.274 40 A HA 0.561 4.877 4.320 -0.008 0.000 0.309 40 A C -2.182 175.682 177.584 0.465 0.000 1.226 40 A CA -1.621 50.608 52.037 0.320 0.000 0.853 40 A CB 0.436 19.625 19.000 0.316 0.000 1.146 40 A HN -0.086 nan 8.150 nan 0.000 0.518 41 P HA 0.079 nan 4.420 nan 0.000 0.266 41 P C -0.695 176.752 177.300 0.244 0.000 1.215 41 P CA 0.262 63.517 63.100 0.258 0.000 0.763 41 P CB 0.113 31.894 31.700 0.135 0.000 0.806 42 F N 4.299 124.246 119.950 -0.004 0.000 2.427 42 F HA 0.402 4.924 4.527 -0.008 0.000 0.352 42 F C 0.981 176.708 175.800 -0.123 0.000 1.100 42 F CA -0.076 57.756 58.000 -0.280 0.000 1.191 42 F CB 0.301 39.311 39.000 0.016 0.000 1.128 42 F HN 0.666 nan 8.300 nan 0.000 0.533 43 A N 4.125 126.259 122.820 -1.143 0.000 2.745 43 A HA -0.173 4.142 4.320 -0.008 0.000 0.296 43 A C 1.520 179.076 177.584 -0.047 0.000 1.500 43 A CA 0.971 52.578 52.037 -0.716 0.000 0.766 43 A CB -2.312 16.203 19.000 -0.808 0.000 1.030 43 A HN 1.754 nan 8.150 nan 0.000 0.489 44 A N -0.889 121.989 122.820 0.097 0.000 1.883 44 A HA -0.002 4.313 4.320 -0.008 0.000 0.217 44 A C 1.767 179.724 177.584 0.621 0.000 1.186 44 A CA 2.156 54.462 52.037 0.449 0.000 0.624 44 A CB -0.589 18.673 19.000 0.437 0.000 0.822 44 A HN 1.690 nan 8.150 nan 0.000 0.444 45 Y N 0.762 121.221 120.300 0.265 0.000 2.181 45 Y HA -0.166 4.379 4.550 -0.008 0.000 0.288 45 Y C 2.251 178.084 175.900 -0.112 0.000 1.146 45 Y CA 2.113 60.099 58.100 -0.190 0.000 1.164 45 Y CB -0.247 37.948 38.460 -0.443 0.000 0.982 45 Y HN 0.286 nan 8.280 nan 0.000 0.515 46 K N -1.084 119.220 120.400 -0.159 0.000 2.063 46 K HA -0.216 4.099 4.320 -0.008 0.000 0.208 46 K C 1.996 178.419 176.600 -0.295 0.000 1.048 46 K CA 1.597 57.714 56.287 -0.283 0.000 0.928 46 K CB -0.390 31.939 32.500 -0.285 0.000 0.713 46 K HN 0.464 nan 8.250 nan 0.000 0.442 47 H N -0.921 118.104 119.070 -0.074 0.000 2.389 47 H HA -0.129 4.422 4.556 -0.008 0.000 0.299 47 H C 1.999 177.246 175.328 -0.135 0.000 1.081 47 H CA 1.410 57.437 56.048 -0.035 0.000 1.345 47 H CB -0.233 29.601 29.762 0.119 0.000 1.393 47 H HN 0.250 nan 8.280 nan 0.000 0.520 48 Y N 2.148 122.335 120.300 -0.188 0.000 2.165 48 Y HA -0.274 4.271 4.550 -0.007 0.000 0.286 48 Y C 2.884 178.502 175.900 -0.470 0.000 1.155 48 Y CA 2.305 60.088 58.100 -0.528 0.000 1.164 48 Y CB -0.318 37.849 38.460 -0.488 0.000 0.978 48 Y HN 0.251 nan 8.280 nan 0.000 0.513 49 T N -1.942 112.323 114.554 -0.482 0.000 2.904 49 T HA -0.122 4.224 4.350 -0.008 0.000 0.267 49 T C 1.915 176.384 174.700 -0.386 0.000 1.059 49 T CA 1.332 63.139 62.100 -0.489 0.000 1.137 49 T CB -0.345 68.205 68.868 -0.530 0.000 0.879 49 T HN 0.343 nan 8.240 nan 0.000 0.467 50 R N 0.020 120.328 120.500 -0.320 0.000 2.090 50 R HA 0.196 4.532 4.340 -0.008 0.000 0.228 50 R C 2.386 178.536 176.300 -0.250 0.000 1.110 50 R CA 0.967 56.922 56.100 -0.242 0.000 0.973 50 R CB -0.556 29.630 30.300 -0.191 0.000 0.869 50 R HN 0.280 nan 8.270 nan 0.000 0.440 51 L N 1.675 122.712 121.223 -0.310 0.000 2.017 51 L HA -0.193 4.142 4.340 -0.008 0.000 0.208 51 L C 2.222 178.881 176.870 -0.352 0.000 1.073 51 L CA 1.866 56.511 54.840 -0.326 0.000 0.745 51 L CB -0.390 41.425 42.059 -0.407 0.000 0.894 51 L HN -0.006 nan 8.230 nan 0.000 0.432 52 K N -0.721 119.389 120.400 -0.484 0.000 2.063 52 K HA -0.263 4.052 4.320 -0.008 0.000 0.208 52 K C 2.445 178.864 176.600 -0.302 0.000 1.048 52 K CA 1.744 57.786 56.287 -0.408 0.000 0.928 52 K CB -0.232 31.988 32.500 -0.466 0.000 0.713 52 K HN 0.280 nan 8.250 nan 0.000 0.442 53 R N 0.065 120.378 120.500 -0.312 0.000 2.081 53 R HA -0.090 4.245 4.340 -0.008 0.000 0.235 53 R C 2.156 178.218 176.300 -0.396 0.000 1.131 53 R CA 1.887 57.769 56.100 -0.364 0.000 0.960 53 R CB -0.199 29.918 30.300 -0.306 0.000 0.856 53 R HN 0.119 nan 8.270 nan 0.000 0.436 54 S N 0.268 115.875 115.700 -0.155 0.000 2.382 54 S HA -0.112 4.353 4.470 -0.008 0.000 0.228 54 S C 1.896 176.595 174.600 0.164 0.000 1.027 54 S CA 1.150 59.412 58.200 0.102 0.000 0.991 54 S CB -0.120 63.118 63.200 0.065 0.000 0.823 54 S HN 0.571 nan 8.310 nan 0.000 0.469 55 A N 1.683 124.502 122.820 -0.002 0.000 1.969 55 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 55 A C 1.719 179.364 177.584 0.102 0.000 1.169 55 A CA 1.515 53.578 52.037 0.043 0.000 0.635 55 A CB -0.486 18.465 19.000 -0.081 0.000 0.810 55 A HN 0.335 nan 8.150 nan 0.000 0.445 56 D N -0.598 119.750 120.400 -0.087 0.000 2.219 56 D HA -0.073 4.563 4.640 -0.008 0.000 0.205 56 D C 1.055 177.282 176.300 -0.122 0.000 0.970 56 D CA 0.737 54.650 54.000 -0.145 0.000 0.851 56 D CB -0.430 40.198 40.800 -0.287 0.000 0.943 56 D HN 0.456 nan 8.370 nan 0.000 0.488 57 F N -0.516 119.431 119.950 -0.005 0.000 2.605 57 F HA -0.062 4.460 4.527 -0.008 0.000 0.296 57 F C 1.078 176.602 175.800 -0.460 0.000 1.146 57 F CA 0.567 58.444 58.000 -0.206 0.000 1.478 57 F CB -0.546 38.296 39.000 -0.264 0.000 1.107 57 F HN -0.065 nan 8.300 nan 0.000 0.600 58 F N -1.584 118.419 119.950 0.089 0.000 2.838 58 F HA 0.228 4.750 4.527 -0.007 0.000 0.329 58 F C 0.527 176.341 175.800 0.022 0.000 1.116 58 F CA -0.707 57.327 58.000 0.056 0.000 1.155 58 F CB -0.553 38.477 39.000 0.050 0.000 1.106 58 F HN -0.242 nan 8.300 nan 0.000 0.538 59 N N 1.136 119.920 118.700 0.139 0.000 2.678 59 N HA -0.231 4.505 4.740 -0.008 0.000 0.249 59 N C -0.368 175.194 175.510 0.086 0.000 1.119 59 N CA 0.633 53.728 53.050 0.076 0.000 0.718 59 N CB -1.366 37.152 38.487 0.052 0.000 1.060 59 N HN 0.300 nan 8.380 nan 0.000 0.552 60 L N 0.965 122.259 121.223 0.118 0.000 2.261 60 L HA 0.491 4.826 4.340 -0.008 0.000 0.289 60 L C -2.015 174.873 176.870 0.030 0.000 1.059 60 L CA -1.618 53.264 54.840 0.070 0.000 0.816 60 L CB 0.583 42.671 42.059 0.049 0.000 1.191 60 L HN -0.075 nan 8.230 nan 0.000 0.431 61 P HA 0.134 nan 4.420 nan 0.000 0.276 61 P C -0.665 176.632 177.300 -0.005 0.000 1.252 61 P CA -0.581 62.519 63.100 0.000 0.000 0.802 61 P CB 1.094 32.803 31.700 0.014 0.000 1.035 62 L N 1.514 122.719 121.223 -0.029 0.000 2.367 62 L HA 0.035 4.371 4.340 -0.008 0.000 0.275 62 L C 1.781 178.682 176.870 0.051 0.000 1.129 62 L CA 0.105 54.927 54.840 -0.031 0.000 0.839 62 L CB 0.880 42.858 42.059 -0.134 0.000 1.133 62 L HN 0.513 nan 8.230 nan 0.000 0.453 63 S N 4.599 120.349 115.700 0.084 0.000 2.377 63 S HA 0.021 4.487 4.470 -0.008 0.000 0.223 63 S C 0.794 175.491 174.600 0.161 0.000 1.030 63 S CA 0.114 58.386 58.200 0.120 0.000 0.970 63 S CB -0.141 63.142 63.200 0.138 0.000 0.830 63 S HN 0.506 nan 8.310 nan 0.000 0.473 64 L N 3.190 124.539 121.223 0.210 0.000 2.397 64 L HA 0.299 4.634 4.340 -0.008 0.000 0.271 64 L C 0.762 177.817 176.870 0.309 0.000 1.148 64 L CA -0.568 54.433 54.840 0.267 0.000 0.825 64 L CB 1.134 43.410 42.059 0.362 0.000 1.117 64 L HN 0.469 nan 8.230 nan 0.000 0.456 65 S N 1.886 117.718 115.700 0.219 0.000 2.632 65 S HA 0.101 4.567 4.470 -0.008 0.000 0.267 65 S C 0.793 175.405 174.600 0.020 0.000 1.276 65 S CA -0.541 57.759 58.200 0.166 0.000 0.998 65 S CB 0.830 64.091 63.200 0.101 0.000 0.953 65 S HN 0.529 nan 8.310 nan 0.000 0.547 66 F N 1.335 121.019 119.950 -0.445 0.000 2.134 66 F HA -0.053 4.470 4.527 -0.007 0.000 0.299 66 F C 1.914 177.631 175.800 -0.138 0.000 1.097 66 F CA 1.935 59.514 58.000 -0.702 0.000 1.264 66 F CB -0.855 37.793 39.000 -0.586 0.000 1.001 66 F HN 0.816 nan 8.300 nan 0.000 0.479 67 D N -0.056 120.219 120.400 -0.208 0.000 2.123 67 D HA -0.194 4.441 4.640 -0.008 0.000 0.196 67 D C 2.023 178.212 176.300 -0.184 0.000 0.992 67 D CA 1.813 55.672 54.000 -0.235 0.000 0.833 67 D CB -0.132 40.623 40.800 -0.075 0.000 0.954 67 D HN 0.518 nan 8.370 nan 0.000 0.455 68 E N -1.079 119.076 120.200 -0.074 0.000 2.072 68 E HA -0.105 4.240 4.350 -0.008 0.000 0.190 68 E C 1.849 178.413 176.600 -0.061 0.000 0.982 68 E CA 0.390 56.758 56.400 -0.053 0.000 0.803 68 E CB -0.246 29.467 29.700 0.021 0.000 0.755 68 E HN 0.315 nan 8.360 nan 0.000 0.453 69 F N 2.088 121.972 119.950 -0.110 0.000 2.065 69 F HA -0.291 4.233 4.527 -0.006 0.000 0.298 69 F C 2.642 178.375 175.800 -0.112 0.000 1.112 69 F CA 2.227 60.242 58.000 0.025 0.000 1.212 69 F CB -0.824 38.264 39.000 0.147 0.000 0.975 69 F HN 0.022 nan 8.300 nan 0.000 0.476 70 T N -1.953 112.437 114.554 -0.273 0.000 2.833 70 T HA -0.193 4.152 4.350 -0.008 0.000 0.269 70 T C 1.977 176.520 174.700 -0.261 0.000 1.054 70 T CA 1.559 63.447 62.100 -0.354 0.000 1.135 70 T CB -0.562 68.019 68.868 -0.477 0.000 0.869 70 T HN 0.348 nan 8.240 nan 0.000 0.466 71 K N 0.581 120.837 120.400 -0.239 0.000 2.025 71 K HA 0.014 4.329 4.320 -0.008 0.000 0.207 71 K C 2.408 178.874 176.600 -0.224 0.000 1.049 71 K CA 1.347 57.523 56.287 -0.186 0.000 0.933 71 K CB -0.452 31.959 32.500 -0.148 0.000 0.714 71 K HN 0.230 nan 8.250 nan 0.000 0.438 72 V N 1.994 121.656 119.914 -0.420 0.000 2.358 72 V HA -0.220 3.895 4.120 -0.008 0.000 0.246 72 V C 2.244 178.158 176.094 -0.300 0.000 1.047 72 V CA 1.476 63.406 62.300 -0.618 0.000 1.035 72 V CB -0.461 30.420 31.823 -1.571 0.000 0.658 72 V HN 0.268 nan 8.190 nan 0.000 0.452 73 L N -0.358 120.679 121.223 -0.311 0.000 2.012 73 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 73 L C 2.677 179.583 176.870 0.060 0.000 1.073 73 L CA 1.853 56.681 54.840 -0.021 0.000 0.748 73 L CB -0.650 41.292 42.059 -0.196 0.000 0.891 73 L HN 0.298 nan 8.230 nan 0.000 0.431 74 K N -0.064 120.312 120.400 -0.040 0.000 2.057 74 K HA -0.096 4.219 4.320 -0.008 0.000 0.206 74 K C 2.234 178.793 176.600 -0.068 0.000 1.050 74 K CA 1.282 57.555 56.287 -0.023 0.000 0.935 74 K CB -0.260 32.223 32.500 -0.029 0.000 0.715 74 K HN 0.264 nan 8.250 nan 0.000 0.439 75 A N 1.485 124.255 122.820 -0.084 0.000 1.933 75 A HA -0.098 4.218 4.320 -0.008 0.000 0.218 75 A C 2.413 179.745 177.584 -0.421 0.000 1.175 75 A CA 1.969 53.915 52.037 -0.152 0.000 0.628 75 A CB -1.086 17.931 19.000 0.029 0.000 0.814 75 A HN 0.427 nan 8.150 nan 0.000 0.444 76 G N -0.672 107.832 108.800 -0.493 0.000 2.394 76 G HA2 0.073 4.028 3.960 -0.008 0.000 0.214 76 G HA3 0.073 4.028 3.960 -0.008 0.000 0.214 76 G C 1.760 176.274 174.900 -0.643 0.000 1.176 76 G CA 1.257 45.681 45.100 -1.127 0.000 0.786 76 G HN 0.787 nan 8.290 nan 0.000 0.533 77 A N 1.051 123.716 122.820 -0.258 0.000 1.972 77 A HA -0.046 4.269 4.320 -0.008 0.000 0.219 77 A C 1.970 179.600 177.584 0.076 0.000 1.169 77 A CA 2.059 54.113 52.037 0.028 0.000 0.635 77 A CB -0.408 18.647 19.000 0.092 0.000 0.810 77 A HN 0.272 nan 8.150 nan 0.000 0.446 78 D N 0.084 120.461 120.400 -0.039 0.000 2.378 78 D HA -0.052 4.583 4.640 -0.008 0.000 0.222 78 D C 1.209 177.466 176.300 -0.072 0.000 0.980 78 D CA 0.678 54.651 54.000 -0.044 0.000 0.907 78 D CB -0.109 40.640 40.800 -0.085 0.000 0.899 78 D HN 0.623 nan 8.370 nan 0.000 0.527 79 E N -0.663 119.474 120.200 -0.105 0.000 2.437 79 E HA 0.082 4.428 4.350 -0.008 0.000 0.189 79 E C -0.279 176.084 176.600 -0.394 0.000 1.054 79 E CA 0.003 56.238 56.400 -0.275 0.000 0.874 79 E CB 0.349 29.771 29.700 -0.463 0.000 1.011 79 E HN 0.203 nan 8.360 nan 0.000 0.474 80 F N 0.236 120.127 119.950 -0.099 0.000 2.577 80 F HA 0.394 4.916 4.527 -0.008 0.000 0.318 80 F C 0.895 176.676 175.800 -0.032 0.000 1.065 80 F CA -0.851 57.120 58.000 -0.048 0.000 0.929 80 F CB 1.402 40.390 39.000 -0.020 0.000 1.237 80 F HN -0.362 nan 8.300 nan 0.000 0.468 81 K N 1.638 122.126 120.400 0.147 0.000 3.095 81 K HA 0.562 4.878 4.320 -0.008 0.000 0.220 81 K C -0.527 176.132 176.600 0.099 0.000 1.216 81 K CA -0.305 56.032 56.287 0.085 0.000 1.167 81 K CB 0.428 32.951 32.500 0.038 0.000 1.199 81 K HN 0.747 nan 8.250 nan 0.000 0.458 82 Q N 0.068 119.947 119.800 0.130 0.000 2.791 82 Q HA 0.132 4.468 4.340 -0.008 0.000 0.280 82 Q C -1.489 174.551 176.000 0.067 0.000 0.928 82 Q CA -0.655 55.208 55.803 0.100 0.000 0.819 82 Q CB 1.059 29.875 28.738 0.129 0.000 1.552 82 Q HN 0.384 nan 8.270 nan 0.000 0.410 83 E N 0.964 121.176 120.200 0.021 0.000 2.392 83 E HA 0.250 4.595 4.350 -0.008 0.000 0.264 83 E C -0.191 176.349 176.600 -0.100 0.000 1.024 83 E CA 0.101 56.482 56.400 -0.031 0.000 0.903 83 E CB 1.069 30.738 29.700 -0.051 0.000 0.963 83 E HN 0.424 nan 8.360 nan 0.000 0.432 84 V N 0.032 119.856 119.914 -0.151 0.000 2.715 84 V HA 0.561 4.677 4.120 -0.008 0.000 0.310 84 V C 0.102 176.109 176.094 -0.145 0.000 1.054 84 V CA -1.180 60.976 62.300 -0.241 0.000 0.928 84 V CB 2.001 33.574 31.823 -0.417 0.000 1.007 84 V HN 0.621 nan 8.190 nan 0.000 0.437 85 R N 2.762 123.180 120.500 -0.138 0.000 2.404 85 R HA 0.756 5.091 4.340 -0.008 0.000 0.291 85 R C -1.266 174.952 176.300 -0.135 0.000 1.025 85 R CA -0.615 55.421 56.100 -0.107 0.000 0.991 85 R CB 1.103 31.356 30.300 -0.078 0.000 1.053 85 R HN 0.881 nan 8.270 nan 0.000 0.479 86 I N 3.874 124.344 120.570 -0.166 0.000 2.499 86 I HA 0.326 4.492 4.170 -0.008 0.000 0.288 86 I C -0.701 175.265 176.117 -0.253 0.000 1.048 86 I CA -0.829 60.297 61.300 -0.289 0.000 1.062 86 I CB 2.231 40.029 38.000 -0.336 0.000 1.238 86 I HN 0.472 nan 8.210 nan 0.000 0.426 87 K N 5.285 125.520 120.400 -0.274 0.000 2.206 87 K HA 0.736 5.051 4.320 -0.008 0.000 0.264 87 K C -1.183 175.159 176.600 -0.430 0.000 0.967 87 K CA -0.765 55.316 56.287 -0.344 0.000 0.844 87 K CB 2.750 35.022 32.500 -0.379 0.000 1.099 87 K HN 0.266 nan 8.250 nan 0.000 0.441 88 V N 3.800 123.423 119.914 -0.485 0.000 2.444 88 V HA 0.332 4.447 4.120 -0.008 0.000 0.294 88 V C -1.277 174.521 176.094 -0.494 0.000 1.022 88 V CA -0.955 61.051 62.300 -0.490 0.000 0.850 88 V CB 0.510 32.120 31.823 -0.355 0.000 0.992 88 V HN 0.599 nan 8.190 nan 0.000 0.426 89 Y N 4.609 124.763 120.300 -0.244 0.000 2.352 89 Y HA 0.707 5.253 4.550 -0.008 0.000 0.339 89 Y C -0.236 175.397 175.900 -0.445 0.000 0.992 89 Y CA -0.882 57.003 58.100 -0.359 0.000 1.100 89 Y CB 1.926 40.074 38.460 -0.520 0.000 1.192 89 Y HN 0.545 nan 8.280 nan 0.000 0.458 90 L N 4.327 125.372 121.223 -0.296 0.000 2.313 90 L HA 0.626 4.962 4.340 -0.008 0.000 0.283 90 L C -1.658 175.003 176.870 -0.348 0.000 1.013 90 L CA -0.646 54.058 54.840 -0.226 0.000 0.816 90 L CB 0.218 42.192 42.059 -0.141 0.000 1.236 90 L HN 0.378 nan 8.230 nan 0.000 0.419 91 F N 5.901 125.895 119.950 0.073 0.000 2.399 91 F HA 0.582 5.104 4.527 -0.008 0.000 0.334 91 F C -1.773 174.014 175.800 -0.023 0.000 1.097 91 F CA -2.148 55.872 58.000 0.033 0.000 1.076 91 F CB 0.690 39.753 39.000 0.105 0.000 1.162 91 F HN 0.426 nan 8.300 nan 0.000 0.495 92 P HA 0.091 nan 4.420 nan 0.000 0.267 92 P C -0.378 176.949 177.300 0.045 0.000 1.205 92 P CA 0.358 63.452 63.100 -0.010 0.000 0.765 92 P CB 1.047 32.724 31.700 -0.040 0.000 0.828 93 D N 1.023 121.439 120.400 0.028 0.000 3.821 93 D HA -0.249 4.387 4.640 -0.008 0.000 0.204 93 D C 1.645 177.982 176.300 0.061 0.000 1.303 93 D CA 2.789 56.817 54.000 0.047 0.000 2.340 93 D CB -2.034 38.792 40.800 0.045 0.000 1.233 93 D HN 0.501 nan 8.370 nan 0.000 0.420 94 S N 0.079 115.828 115.700 0.081 0.000 2.382 94 S HA 0.101 4.566 4.470 -0.008 0.000 0.228 94 S C 2.089 176.750 174.600 0.103 0.000 1.027 94 S CA 2.674 60.927 58.200 0.089 0.000 0.991 94 S CB -0.357 62.905 63.200 0.103 0.000 0.823 94 S HN 1.573 nan 8.310 nan 0.000 0.469 95 G N 0.991 109.866 108.800 0.125 0.000 2.184 95 G HA2 -0.254 3.702 3.960 -0.008 0.000 0.264 95 G HA3 -0.254 3.702 3.960 -0.008 0.000 0.264 95 G C -0.128 174.883 174.900 0.185 0.000 0.975 95 G CA 0.290 45.463 45.100 0.121 0.000 0.642 95 G HN 0.598 nan 8.290 nan 0.000 0.536 96 E N 0.013 120.366 120.200 0.254 0.000 2.502 96 E HA 0.295 4.641 4.350 -0.008 0.000 0.261 96 E C 0.317 177.229 176.600 0.519 0.000 0.974 96 E CA 0.396 57.001 56.400 0.343 0.000 0.936 96 E CB 1.561 31.492 29.700 0.385 0.000 0.926 96 E HN 0.226 nan 8.360 nan 0.000 0.459 97 V N 4.207 124.440 119.914 0.533 0.000 2.555 97 V HA 0.341 4.456 4.120 -0.008 0.000 0.302 97 V C -0.325 176.241 176.094 0.787 0.000 1.038 97 V CA -0.867 61.734 62.300 0.501 0.000 0.887 97 V CB 1.653 33.686 31.823 0.351 0.000 0.991 97 V HN 0.431 nan 8.190 nan 0.000 0.434 98 L N 4.981 126.556 121.223 0.587 0.000 2.381 98 L HA 0.730 5.065 4.340 -0.008 0.000 0.274 98 L C -1.354 175.733 176.870 0.362 0.000 0.988 98 L CA 0.075 55.318 54.840 0.671 0.000 0.824 98 L CB 1.389 43.750 42.059 0.503 0.000 1.263 98 L HN 0.439 nan 8.230 nan 0.000 0.410 99 F N 4.440 124.656 119.950 0.444 0.000 2.443 99 F HA 0.701 5.224 4.527 -0.006 0.000 0.335 99 F C -0.099 175.798 175.800 0.161 0.000 1.104 99 F CA -0.762 57.340 58.000 0.171 0.000 1.013 99 F CB 2.046 41.134 39.000 0.146 0.000 1.136 99 F HN 0.127 nan 8.300 nan 0.000 0.470 100 V N 3.999 123.971 119.914 0.098 0.000 2.444 100 V HA 0.413 4.528 4.120 -0.008 0.000 0.294 100 V C -0.880 175.177 176.094 -0.061 0.000 1.022 100 V CA -0.929 61.461 62.300 0.149 0.000 0.850 100 V CB 1.265 33.189 31.823 0.167 0.000 0.992 100 V HN 0.464 nan 8.190 nan 0.000 0.426 101 F N 3.031 123.113 119.950 0.221 0.000 2.444 101 F HA 0.754 5.278 4.527 -0.006 0.000 0.342 101 F C 0.567 176.384 175.800 0.028 0.000 1.121 101 F CA -0.283 57.762 58.000 0.076 0.000 0.997 101 F CB 2.178 41.265 39.000 0.145 0.000 1.130 101 F HN 0.551 nan 8.300 nan 0.000 0.454 102 S N 2.336 118.035 115.700 -0.002 0.000 2.556 102 S HA 0.713 5.179 4.470 -0.008 0.000 0.271 102 S C -3.328 171.183 174.600 -0.149 0.000 1.135 102 S CA -2.086 56.117 58.200 0.005 0.000 0.858 102 S CB 2.304 65.542 63.200 0.064 0.000 1.114 102 S HN 0.147 nan 8.310 nan 0.000 0.468 103 P HA 0.222 nan 4.420 nan 0.000 0.268 103 P C -0.826 176.449 177.300 -0.042 0.000 1.204 103 P CA -0.350 62.726 63.100 -0.041 0.000 0.768 103 P CB 0.219 31.976 31.700 0.094 0.000 0.842 104 L N 4.783 125.969 121.223 -0.061 0.000 2.295 104 L HA 0.264 4.599 4.340 -0.008 0.000 0.288 104 L C -0.189 176.676 176.870 -0.008 0.000 1.079 104 L CA 0.369 55.184 54.840 -0.042 0.000 0.830 104 L CB -0.592 41.426 42.059 -0.068 0.000 1.200 104 L HN 0.213 nan 8.230 nan 0.000 0.438 105 N N 5.726 124.430 118.700 0.008 0.000 2.621 105 N HA 0.256 4.991 4.740 -0.008 0.000 0.237 105 N C -0.953 174.578 175.510 0.035 0.000 0.997 105 N CA -0.340 52.725 53.050 0.025 0.000 0.918 105 N CB 1.326 39.831 38.487 0.030 0.000 1.122 105 N HN 0.460 nan 8.380 nan 0.000 0.510 106 I N 4.376 124.968 120.570 0.037 0.000 2.321 106 I HA 0.374 4.540 4.170 -0.008 0.000 0.291 106 I C -1.784 174.370 176.117 0.062 0.000 0.998 106 I CA -2.043 59.290 61.300 0.054 0.000 1.227 106 I CB 0.710 38.732 38.000 0.036 0.000 1.368 106 I HN 0.363 nan 8.210 nan 0.000 0.466 107 P HA 0.269 nan 4.420 nan 0.000 0.277 107 P C -1.251 176.086 177.300 0.062 0.000 1.271 107 P CA -0.420 62.727 63.100 0.078 0.000 0.795 107 P CB 0.478 32.242 31.700 0.106 0.000 1.101 108 D N 0.176 120.606 120.400 0.051 0.000 2.352 108 D HA 0.136 4.772 4.640 -0.008 0.000 0.245 108 D C 0.256 176.574 176.300 0.031 0.000 1.224 108 D CA -0.049 53.971 54.000 0.035 0.000 0.879 108 D CB -0.286 40.533 40.800 0.031 0.000 1.057 108 D HN 0.211 nan 8.370 nan 0.000 0.491 109 L N 2.962 124.193 121.223 0.014 0.000 2.872 109 L HA 0.248 4.584 4.340 -0.008 0.000 0.245 109 L C 2.185 179.054 176.870 -0.001 0.000 1.211 109 L CA -0.044 54.791 54.840 -0.008 0.000 1.013 109 L CB -0.178 41.850 42.059 -0.051 0.000 1.326 109 L HN 0.456 nan 8.230 nan 0.000 0.525 110 E N 0.190 120.393 120.200 0.005 0.000 2.153 110 E HA -0.243 4.103 4.350 -0.008 0.000 0.194 110 E C 2.177 178.799 176.600 0.037 0.000 0.988 110 E CA 1.800 58.196 56.400 -0.006 0.000 0.811 110 E CB -0.592 29.099 29.700 -0.014 0.000 0.746 110 E HN 0.326 nan 8.360 nan 0.000 0.466 111 T N -1.234 113.367 114.554 0.079 0.000 3.113 111 T HA 0.364 4.709 4.350 -0.008 0.000 0.263 111 T C 1.080 175.950 174.700 0.283 0.000 1.143 111 T CA 1.675 63.873 62.100 0.163 0.000 1.090 111 T CB -0.997 67.934 68.868 0.107 0.000 0.922 111 T HN 1.525 nan 8.240 nan 0.000 0.521 112 G N 0.131 109.067 108.800 0.226 0.000 2.712 112 G HA2 -0.007 3.948 3.960 -0.008 0.000 0.686 112 G HA3 -0.007 3.948 3.960 -0.008 0.000 0.686 112 G C -0.480 174.428 174.900 0.013 0.000 1.321 112 G CA -0.535 44.696 45.100 0.217 0.000 0.813 112 G HN 1.268 nan 8.290 nan 0.000 0.599 113 V N -2.367 117.513 119.914 -0.058 0.000 3.103 113 V HA 0.951 5.067 4.120 -0.008 0.000 0.318 113 V C 0.165 176.244 176.094 -0.026 0.000 1.114 113 V CA -0.954 61.295 62.300 -0.085 0.000 1.020 113 V CB 2.008 33.648 31.823 -0.306 0.000 1.085 113 V HN 0.956 nan 8.190 nan 0.000 0.446 114 E N 1.053 121.274 120.200 0.035 0.000 2.216 114 E HA 0.637 4.983 4.350 -0.008 0.000 0.279 114 E C -0.700 175.962 176.600 0.103 0.000 0.997 114 E CA -0.647 55.784 56.400 0.052 0.000 0.817 114 E CB 2.080 31.810 29.700 0.049 0.000 1.096 114 E HN 0.907 nan 8.360 nan 0.000 0.393 115 V N -0.495 119.469 119.914 0.082 0.000 3.040 115 V HA 0.662 4.778 4.120 -0.008 0.000 0.312 115 V C -0.831 175.300 176.094 0.063 0.000 1.115 115 V CA -0.975 61.374 62.300 0.082 0.000 0.998 115 V CB 2.046 33.905 31.823 0.061 0.000 1.042 115 V HN 0.559 nan 8.190 nan 0.000 0.433 116 K N 2.235 122.671 120.400 0.059 0.000 2.477 116 K HA 0.627 4.942 4.320 -0.008 0.000 0.255 116 K C -1.249 175.391 176.600 0.065 0.000 0.952 116 K CA -1.006 55.322 56.287 0.069 0.000 0.826 116 K CB 2.306 34.848 32.500 0.070 0.000 1.331 116 K HN 0.592 nan 8.250 nan 0.000 0.437 117 I N 1.958 122.587 120.570 0.098 0.000 2.668 117 I HA -0.037 4.128 4.170 -0.008 0.000 0.285 117 I C 1.016 177.174 176.117 0.068 0.000 1.168 117 I CA 0.515 61.873 61.300 0.097 0.000 1.424 117 I CB 0.506 38.598 38.000 0.154 0.000 1.377 117 I HN 0.578 nan 8.210 nan 0.000 0.560 118 S N 5.432 121.161 115.700 0.048 0.000 2.585 118 S HA 0.149 4.614 4.470 -0.008 0.000 0.273 118 S C 1.171 175.795 174.600 0.040 0.000 1.339 118 S CA -0.451 57.772 58.200 0.037 0.000 1.028 118 S CB 0.435 63.649 63.200 0.023 0.000 0.906 118 S HN 0.577 nan 8.310 nan 0.000 0.528 119 N N 1.517 120.238 118.700 0.034 0.000 2.398 119 N HA 0.089 4.824 4.740 -0.008 0.000 0.188 119 N C -0.603 174.921 175.510 0.025 0.000 1.122 119 N CA 0.249 53.317 53.050 0.030 0.000 0.866 119 N CB 0.143 38.646 38.487 0.026 0.000 0.970 119 N HN 0.267 nan 8.380 nan 0.000 0.462 120 V N 2.420 122.348 119.914 0.023 0.000 2.398 120 V HA 0.311 4.426 4.120 -0.008 0.000 0.286 120 V C 0.325 176.429 176.094 0.016 0.000 1.026 120 V CA -0.917 61.394 62.300 0.018 0.000 0.868 120 V CB 1.820 33.653 31.823 0.016 0.000 0.982 120 V HN -0.022 nan 8.190 nan 0.000 0.443 121 R N 2.634 123.143 120.500 0.015 0.000 2.410 121 R HA 0.428 4.764 4.340 -0.008 0.000 0.288 121 R C 0.047 176.348 176.300 0.003 0.000 1.051 121 R CA -0.953 55.155 56.100 0.013 0.000 1.021 121 R CB 0.596 30.906 30.300 0.018 0.000 1.032 121 R HN 0.596 nan 8.270 nan 0.000 0.481 122 R N 1.758 122.255 120.500 -0.005 0.000 2.570 122 R HA 0.073 4.409 4.340 -0.008 0.000 0.277 122 R C 0.038 176.326 176.300 -0.019 0.000 1.039 122 R CA 0.193 56.284 56.100 -0.016 0.000 1.065 122 R CB -0.031 30.252 30.300 -0.028 0.000 0.964 122 R HN 0.535 nan 8.270 nan 0.000 0.428 123 I N 7.794 128.350 120.570 -0.024 0.000 2.618 123 I HA 0.098 4.263 4.170 -0.008 0.000 0.284 123 I C -1.461 174.630 176.117 -0.042 0.000 1.146 123 I CA -1.428 59.853 61.300 -0.031 0.000 1.425 123 I CB 0.643 38.621 38.000 -0.037 0.000 1.383 123 I HN 0.580 nan 8.210 nan 0.000 0.562 124 P HA 0.088 nan 4.420 nan 0.000 0.276 124 P C -0.021 177.242 177.300 -0.061 0.000 1.244 124 P CA -0.279 62.796 63.100 -0.042 0.000 0.801 124 P CB 1.001 32.685 31.700 -0.027 0.000 1.006 125 D N 0.435 120.797 120.400 -0.065 0.000 2.158 125 D HA -0.159 4.476 4.640 -0.008 0.000 0.197 125 D C 1.731 177.983 176.300 -0.080 0.000 0.995 125 D CA 1.260 55.210 54.000 -0.082 0.000 0.846 125 D CB -0.414 40.345 40.800 -0.068 0.000 0.941 125 D HN 0.259 nan 8.370 nan 0.000 0.456 126 L N -0.466 120.722 121.223 -0.057 0.000 2.353 126 L HA -0.097 4.238 4.340 -0.008 0.000 0.220 126 L C 2.095 178.930 176.870 -0.059 0.000 1.133 126 L CA 0.735 55.544 54.840 -0.051 0.000 0.798 126 L CB -0.041 41.997 42.059 -0.035 0.000 0.922 126 L HN 0.033 nan 8.230 nan 0.000 0.445 127 S N -2.200 113.461 115.700 -0.065 0.000 2.499 127 S HA 0.125 4.590 4.470 -0.008 0.000 0.225 127 S C 0.419 174.963 174.600 -0.094 0.000 1.050 127 S CA 0.225 58.385 58.200 -0.066 0.000 0.928 127 S CB 0.709 63.879 63.200 -0.049 0.000 0.803 127 S HN 0.308 nan 8.310 nan 0.000 0.506 128 T N 2.455 116.936 114.554 -0.122 0.000 3.225 128 T HA 0.315 4.660 4.350 -0.008 0.000 0.356 128 T C -3.228 171.334 174.700 -0.230 0.000 1.460 128 T CA -1.028 60.965 62.100 -0.177 0.000 1.126 128 T CB 1.917 70.705 68.868 -0.134 0.000 1.321 128 T HN -0.206 nan 8.240 nan 0.000 0.478 129 P HA 0.243 nan 4.420 nan 0.000 0.271 129 P C -2.000 175.114 177.300 -0.309 0.000 1.226 129 P CA -1.239 61.597 63.100 -0.440 0.000 0.765 129 P CB 0.266 31.363 31.700 -1.005 0.000 0.835 130 P HA -0.173 nan 4.420 nan 0.000 0.218 130 P C 1.041 178.290 177.300 -0.086 0.000 1.148 130 P CA 1.527 64.559 63.100 -0.112 0.000 0.822 130 P CB -0.219 31.431 31.700 -0.083 0.000 0.784 131 A N -1.226 121.553 122.820 -0.069 0.000 2.238 131 A HA 0.037 4.353 4.320 -0.008 0.000 0.208 131 A C 0.899 178.535 177.584 0.087 0.000 1.177 131 A CA -0.067 51.988 52.037 0.030 0.000 0.804 131 A CB -1.104 17.973 19.000 0.128 0.000 0.823 131 A HN 0.156 nan 8.150 nan 0.000 0.482 132 L N 0.952 122.143 121.223 -0.054 0.000 2.485 132 L HA 0.198 4.533 4.340 -0.008 0.000 0.279 132 L C -0.021 176.865 176.870 0.028 0.000 1.124 132 L CA 0.285 55.146 54.840 0.036 0.000 0.888 132 L CB -0.254 41.716 42.059 -0.148 0.000 1.217 132 L HN 0.095 nan 8.230 nan 0.000 0.464 133 K N 6.751 127.148 120.400 -0.004 0.000 2.231 133 K HA 0.367 4.682 4.320 -0.008 0.000 0.275 133 K C -0.713 175.869 176.600 -0.030 0.000 1.105 133 K CA -0.057 56.138 56.287 -0.154 0.000 0.931 133 K CB 0.505 32.719 32.500 -0.476 0.000 1.296 133 K HN 0.628 nan 8.250 nan 0.000 0.446 134 I N 1.531 122.205 120.570 0.174 0.000 2.608 134 I HA 0.083 4.248 4.170 -0.008 0.000 0.295 134 I C 1.377 177.683 176.117 0.315 0.000 1.049 134 I CA -0.341 61.111 61.300 0.253 0.000 1.063 134 I CB 2.030 40.146 38.000 0.192 0.000 1.248 134 I HN 0.599 nan 8.210 nan 0.000 0.424 135 T N 1.704 116.400 114.554 0.236 0.000 2.881 135 T HA -0.036 4.310 4.350 -0.008 0.000 0.270 135 T C 1.321 176.044 174.700 0.039 0.000 1.068 135 T CA 1.005 63.141 62.100 0.060 0.000 1.131 135 T CB -0.337 68.502 68.868 -0.047 0.000 0.871 135 T HN 0.758 nan 8.240 nan 0.000 0.479 136 G N 1.823 110.655 108.800 0.053 0.000 3.126 136 G HA2 0.160 4.116 3.960 -0.008 0.000 0.224 136 G HA3 0.160 4.116 3.960 -0.008 0.000 0.224 136 G C 0.584 175.509 174.900 0.042 0.000 1.142 136 G CA -0.834 44.284 45.100 0.031 0.000 0.759 136 G HN 0.749 nan 8.290 nan 0.000 0.550 137 R N 0.820 121.360 120.500 0.066 0.000 2.502 137 R HA 0.151 4.486 4.340 -0.008 0.000 0.292 137 R C 1.104 177.425 176.300 0.036 0.000 0.998 137 R CA 0.815 56.945 56.100 0.050 0.000 1.056 137 R CB 0.027 30.360 30.300 0.054 0.000 0.939 137 R HN 0.040 nan 8.270 nan 0.000 0.411 138 T N -0.942 113.624 114.554 0.021 0.000 3.023 138 T HA -0.135 4.211 4.350 -0.008 0.000 0.266 138 T C 1.082 175.791 174.700 0.016 0.000 1.093 138 T CA 0.787 62.897 62.100 0.016 0.000 1.129 138 T CB -0.209 68.665 68.868 0.009 0.000 0.899 138 T HN 0.771 nan 8.240 nan 0.000 0.491 139 D N 2.406 122.814 120.400 0.014 0.000 2.097 139 D HA -0.124 4.511 4.640 -0.008 0.000 0.195 139 D C 1.990 178.304 176.300 0.024 0.000 0.989 139 D CA 0.778 54.786 54.000 0.013 0.000 0.827 139 D CB -0.536 40.267 40.800 0.004 0.000 0.966 139 D HN 0.349 nan 8.370 nan 0.000 0.456 140 I N 0.754 121.345 120.570 0.035 0.000 2.286 140 I HA -0.134 4.031 4.170 -0.008 0.000 0.245 140 I C 2.671 178.818 176.117 0.050 0.000 1.104 140 I CA 0.390 61.722 61.300 0.054 0.000 1.397 140 I CB -0.946 37.105 38.000 0.084 0.000 1.072 140 I HN -0.022 nan 8.210 nan 0.000 0.417 141 V N 1.203 121.140 119.914 0.039 0.000 2.295 141 V HA -0.252 3.863 4.120 -0.008 0.000 0.246 141 V C 2.618 178.725 176.094 0.021 0.000 1.049 141 V CA 1.586 63.901 62.300 0.025 0.000 1.024 141 V CB -0.547 31.285 31.823 0.016 0.000 0.648 141 V HN 0.312 nan 8.190 nan 0.000 0.447 142 L N -0.097 121.138 121.223 0.020 0.000 2.093 142 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 142 L C 2.687 179.570 176.870 0.023 0.000 1.085 142 L CA 1.421 56.272 54.840 0.018 0.000 0.755 142 L CB -0.783 41.285 42.059 0.015 0.000 0.904 142 L HN 0.362 nan 8.230 nan 0.000 0.435 143 A N 0.113 122.949 122.820 0.027 0.000 1.898 143 A HA -0.151 4.165 4.320 -0.008 0.000 0.216 143 A C 2.377 179.985 177.584 0.041 0.000 1.181 143 A CA 1.065 53.120 52.037 0.031 0.000 0.620 143 A CB -0.390 18.626 19.000 0.026 0.000 0.819 143 A HN 0.287 nan 8.150 nan 0.000 0.442 144 R N -0.493 120.037 120.500 0.051 0.000 2.152 144 R HA -0.068 4.268 4.340 -0.008 0.000 0.232 144 R C 2.041 178.363 176.300 0.035 0.000 1.117 144 R CA 1.243 57.379 56.100 0.060 0.000 0.981 144 R CB -0.266 30.068 30.300 0.056 0.000 0.870 144 R HN 0.482 nan 8.270 nan 0.000 0.451 145 R N 0.649 121.164 120.500 0.025 0.000 2.280 145 R HA -0.071 4.264 4.340 -0.008 0.000 0.207 145 R C 1.301 177.614 176.300 0.021 0.000 1.043 145 R CA 0.737 56.847 56.100 0.017 0.000 1.006 145 R CB 0.064 30.372 30.300 0.013 0.000 0.885 145 R HN 0.376 nan 8.270 nan 0.000 0.467 146 E N 0.496 120.713 120.200 0.028 0.000 2.478 146 E HA 0.030 4.376 4.350 -0.008 0.000 0.194 146 E C -0.044 176.579 176.600 0.038 0.000 1.045 146 E CA 0.109 56.528 56.400 0.031 0.000 0.868 146 E CB 0.281 30.001 29.700 0.032 0.000 0.885 146 E HN 0.288 nan 8.360 nan 0.000 0.505 147 I N 1.965 122.560 120.570 0.042 0.000 2.372 147 I HA -0.037 4.128 4.170 -0.008 0.000 0.298 147 I C 0.636 176.776 176.117 0.039 0.000 1.137 147 I CA -0.155 61.175 61.300 0.051 0.000 1.314 147 I CB 0.456 38.496 38.000 0.067 0.000 1.444 147 I HN -0.099 nan 8.210 nan 0.000 0.541 148 V N 3.852 123.791 119.914 0.042 0.000 3.097 148 V HA 0.037 4.153 4.120 -0.008 0.000 0.223 148 V C 0.620 176.741 176.094 0.045 0.000 1.199 148 V CA 0.365 62.687 62.300 0.036 0.000 1.260 148 V CB -0.007 31.834 31.823 0.030 0.000 1.155 148 V HN 0.789 nan 8.190 nan 0.000 0.509 149 D N 1.236 121.666 120.400 0.049 0.000 3.163 149 D HA 0.335 4.970 4.640 -0.008 0.000 0.284 149 D C -0.192 176.152 176.300 0.072 0.000 1.368 149 D CA -0.143 53.891 54.000 0.056 0.000 0.895 149 D CB 0.224 41.050 40.800 0.045 0.000 1.061 149 D HN 0.579 nan 8.370 nan 0.000 0.496 150 C N -3.137 116.218 119.300 0.092 0.000 3.320 150 C HA 0.536 4.992 4.460 -0.008 0.000 0.335 150 C C 0.813 175.915 174.990 0.188 0.000 1.430 150 C CA -1.056 58.040 59.018 0.130 0.000 1.271 150 C CB 0.388 28.192 27.740 0.107 0.000 1.609 150 C HN 0.209 nan 8.230 nan 0.000 0.457 151 Y N 1.194 121.548 120.300 0.090 0.000 2.231 151 Y HA 0.298 4.844 4.550 -0.008 0.000 0.294 151 Y C 0.813 176.838 175.900 0.208 0.000 1.120 151 Y CA 2.434 60.623 58.100 0.148 0.000 1.141 151 Y CB 0.103 38.645 38.460 0.137 0.000 1.022 151 Y HN 0.876 nan 8.280 nan 0.000 0.523 152 D N -1.039 119.471 120.400 0.184 0.000 2.583 152 D HA 0.350 4.985 4.640 -0.008 0.000 0.248 152 D C -1.642 174.654 176.300 -0.007 0.000 1.209 152 D CA -0.305 53.669 54.000 -0.042 0.000 0.848 152 D CB 2.182 42.681 40.800 -0.501 0.000 1.431 152 D HN -0.020 nan 8.370 nan 0.000 0.436 153 V N -0.328 119.564 119.914 -0.037 0.000 2.630 153 V HA 0.641 4.756 4.120 -0.008 0.000 0.305 153 V C -0.215 175.852 176.094 -0.045 0.000 1.046 153 V CA -0.771 61.523 62.300 -0.010 0.000 0.934 153 V CB 1.585 33.418 31.823 0.017 0.000 1.003 153 V HN 0.387 nan 8.190 nan 0.000 0.451 154 I N 4.712 125.269 120.570 -0.021 0.000 2.297 154 I HA 0.381 4.547 4.170 -0.008 0.000 0.291 154 I C -0.203 175.907 176.117 -0.012 0.000 1.033 154 I CA -0.670 60.610 61.300 -0.033 0.000 1.253 154 I CB 0.747 38.733 38.000 -0.024 0.000 1.396 154 I HN 0.547 nan 8.210 nan 0.000 0.476 155 L N 7.315 128.521 121.223 -0.027 0.000 2.313 155 L HA 0.322 4.658 4.340 -0.008 0.000 0.282 155 L C 0.333 177.193 176.870 -0.017 0.000 1.092 155 L CA 0.252 55.084 54.840 -0.014 0.000 0.831 155 L CB 0.338 42.386 42.059 -0.019 0.000 1.159 155 L HN 0.323 nan 8.230 nan 0.000 0.442 156 L N 2.219 123.447 121.223 0.007 0.000 2.399 156 L HA 0.612 4.948 4.340 -0.008 0.000 0.265 156 L C 1.074 177.952 176.870 0.012 0.000 1.089 156 L CA -0.587 54.262 54.840 0.015 0.000 0.802 156 L CB 0.830 42.923 42.059 0.058 0.000 1.180 156 L HN 0.691 nan 8.230 nan 0.000 0.454 157 G N 0.373 109.179 108.800 0.010 0.000 2.588 157 G HA2 0.324 4.279 3.960 -0.008 0.000 0.281 157 G HA3 0.324 4.279 3.960 -0.008 0.000 0.281 157 G C 0.843 175.772 174.900 0.048 0.000 1.236 157 G CA -0.671 44.437 45.100 0.013 0.000 0.969 157 G HN 0.643 nan 8.290 nan 0.000 0.504 158 L N -0.599 120.649 121.223 0.042 0.000 2.187 158 L HA -0.117 4.218 4.340 -0.008 0.000 0.213 158 L C 2.019 178.938 176.870 0.083 0.000 1.100 158 L CA 1.205 56.075 54.840 0.051 0.000 0.765 158 L CB -0.197 41.883 42.059 0.034 0.000 0.904 158 L HN 0.530 nan 8.230 nan 0.000 0.437 159 N N -0.703 118.076 118.700 0.132 0.000 2.270 159 N HA 0.124 4.859 4.740 -0.008 0.000 0.198 159 N C 1.049 176.725 175.510 0.276 0.000 1.117 159 N CA 0.584 53.750 53.050 0.194 0.000 0.845 159 N CB 0.795 39.453 38.487 0.285 0.000 0.980 159 N HN 0.313 nan 8.380 nan 0.000 0.486 160 G N 0.831 109.771 108.800 0.234 0.000 2.157 160 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.248 160 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.248 160 G C 0.014 175.122 174.900 0.346 0.000 0.979 160 G CA 0.003 45.263 45.100 0.268 0.000 0.650 160 G HN 0.431 nan 8.290 nan 0.000 0.529 161 Q N 0.885 120.865 119.800 0.299 0.000 2.373 161 Q HA 0.477 4.812 4.340 -0.008 0.000 0.255 161 Q C 0.271 176.222 176.000 -0.082 0.000 0.980 161 Q CA -0.298 55.477 55.803 -0.047 0.000 0.882 161 Q CB 1.563 30.082 28.738 -0.365 0.000 1.249 161 Q HN 0.476 nan 8.270 nan 0.000 0.438 162 V N 3.303 123.115 119.914 -0.169 0.000 2.521 162 V HA -0.044 4.071 4.120 -0.008 0.000 0.286 162 V C 0.974 176.966 176.094 -0.170 0.000 1.034 162 V CA -0.307 61.905 62.300 -0.146 0.000 1.045 162 V CB 0.321 32.036 31.823 -0.180 0.000 0.974 162 V HN 0.991 nan 8.190 nan 0.000 0.480 163 C N 3.121 122.346 119.300 -0.124 0.000 3.370 163 C HA 0.347 4.803 4.460 -0.008 0.000 0.266 163 C C 0.851 175.759 174.990 -0.137 0.000 1.700 163 C CA 0.361 59.303 59.018 -0.127 0.000 1.602 163 C CB -0.152 27.535 27.740 -0.088 0.000 1.778 163 C HN 1.046 nan 8.230 nan 0.000 0.728 164 E N -0.659 119.475 120.200 -0.109 0.000 2.432 164 E HA 0.430 4.775 4.350 -0.008 0.000 0.279 164 E C -0.803 175.735 176.600 -0.104 0.000 1.099 164 E CA -0.529 55.803 56.400 -0.113 0.000 0.859 164 E CB 0.488 30.131 29.700 -0.096 0.000 1.402 164 E HN 0.346 nan 8.360 nan 0.000 0.451 165 G N -0.073 108.647 108.800 -0.133 0.000 2.599 165 G HA2 0.252 4.208 3.960 -0.008 0.000 0.264 165 G HA3 0.252 4.208 3.960 -0.008 0.000 0.264 165 G C 0.902 175.705 174.900 -0.162 0.000 1.200 165 G CA 0.061 45.048 45.100 -0.188 0.000 0.896 165 G HN 0.596 nan 8.290 nan 0.000 0.536 166 S N -0.798 114.807 115.700 -0.158 0.000 2.442 166 S HA -0.098 4.368 4.470 -0.008 0.000 0.236 166 S C 1.198 175.849 174.600 0.085 0.000 1.007 166 S CA 1.738 59.929 58.200 -0.015 0.000 0.965 166 S CB -0.367 62.870 63.200 0.063 0.000 0.773 166 S HN 1.176 nan 8.310 nan 0.000 0.504 167 F N 0.472 120.397 119.950 -0.041 0.000 2.901 167 F HA 0.592 5.114 4.527 -0.008 0.000 0.329 167 F C -0.209 175.575 175.800 -0.027 0.000 1.185 167 F CA -0.565 57.408 58.000 -0.045 0.000 1.114 167 F CB 0.013 38.942 39.000 -0.119 0.000 1.199 167 F HN 0.266 nan 8.300 nan 0.000 0.513 168 S N -0.448 115.135 115.700 -0.196 0.000 2.607 168 S HA 0.608 5.073 4.470 -0.008 0.000 0.273 168 S C -1.349 173.240 174.600 -0.018 0.000 1.148 168 S CA -0.911 57.262 58.200 -0.045 0.000 0.833 168 S CB 1.664 64.771 63.200 -0.155 0.000 1.130 168 S HN 0.222 nan 8.310 nan 0.000 0.470 169 N N -0.483 118.259 118.700 0.071 0.000 2.489 169 N HA 0.673 5.408 4.740 -0.008 0.000 0.284 169 N C -1.292 174.220 175.510 0.004 0.000 1.158 169 N CA -0.727 52.328 53.050 0.009 0.000 0.965 169 N CB 1.442 39.948 38.487 0.032 0.000 1.195 169 N HN 0.500 nan 8.380 nan 0.000 0.506 170 V N 1.911 121.727 119.914 -0.163 0.000 2.459 170 V HA 0.511 4.626 4.120 -0.008 0.000 0.295 170 V C -0.974 174.848 176.094 -0.453 0.000 1.029 170 V CA -0.485 61.688 62.300 -0.212 0.000 0.874 170 V CB 0.481 32.175 31.823 -0.215 0.000 0.985 170 V HN 0.489 nan 8.190 nan 0.000 0.438 171 F N 4.834 124.435 119.950 -0.581 0.000 2.563 171 F HA 0.839 5.362 4.527 -0.007 0.000 0.316 171 F C -0.240 175.166 175.800 -0.655 0.000 1.076 171 F CA -0.873 56.691 58.000 -0.728 0.000 0.921 171 F CB 2.060 40.237 39.000 -1.371 0.000 1.209 171 F HN 0.419 nan 8.300 nan 0.000 0.462 172 L N 0.520 121.587 121.223 -0.261 0.000 2.350 172 L HA 0.989 5.324 4.340 -0.008 0.000 0.260 172 L C -1.625 175.192 176.870 -0.089 0.000 1.015 172 L CA -1.003 53.713 54.840 -0.206 0.000 0.821 172 L CB 1.851 43.800 42.059 -0.183 0.000 1.370 172 L HN 0.304 nan 8.230 nan 0.000 0.416 173 V N 1.434 121.318 119.914 -0.049 0.000 2.540 173 V HA 0.785 4.900 4.120 -0.008 0.000 0.302 173 V C -0.582 175.524 176.094 0.021 0.000 1.035 173 V CA -0.397 61.913 62.300 0.016 0.000 0.873 173 V CB 1.572 33.430 31.823 0.057 0.000 0.992 173 V HN 0.849 nan 8.190 nan 0.000 0.428 174 K N 3.176 123.594 120.400 0.029 0.000 2.565 174 K HA 0.492 4.807 4.320 -0.008 0.000 0.249 174 K C -0.193 176.432 176.600 0.042 0.000 0.958 174 K CA -0.252 56.061 56.287 0.044 0.000 0.806 174 K CB 0.994 33.518 32.500 0.039 0.000 1.194 174 K HN 0.546 nan 8.250 nan 0.000 0.434 175 E N 2.842 123.071 120.200 0.049 0.000 2.360 175 E HA -0.241 4.105 4.350 -0.008 0.000 0.238 175 E C 0.557 177.177 176.600 0.034 0.000 1.186 175 E CA 1.474 57.899 56.400 0.042 0.000 0.719 175 E CB -1.774 27.951 29.700 0.041 0.000 1.236 175 E HN 1.176 nan 8.360 nan 0.000 0.386 176 G N -0.595 108.225 108.800 0.034 0.000 2.184 176 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.264 176 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.264 176 G C 0.246 175.163 174.900 0.028 0.000 0.975 176 G CA 0.955 46.072 45.100 0.028 0.000 0.642 176 G HN 0.338 nan 8.290 nan 0.000 0.536 177 K N -0.109 120.308 120.400 0.029 0.000 2.183 177 K HA 0.615 4.930 4.320 -0.008 0.000 0.274 177 K C -0.295 176.328 176.600 0.038 0.000 1.009 177 K CA -0.946 55.358 56.287 0.028 0.000 0.888 177 K CB 2.025 34.537 32.500 0.019 0.000 1.078 177 K HN 0.105 nan 8.250 nan 0.000 0.459 178 L N 4.952 126.209 121.223 0.055 0.000 2.281 178 L HA 0.372 4.707 4.340 -0.008 0.000 0.285 178 L C -1.043 175.868 176.870 0.068 0.000 1.074 178 L CA 0.119 55.016 54.840 0.096 0.000 0.817 178 L CB 0.255 42.403 42.059 0.148 0.000 1.168 178 L HN 0.509 nan 8.230 nan 0.000 0.434 179 I N 4.295 124.878 120.570 0.021 0.000 2.465 179 I HA 0.488 4.653 4.170 -0.008 0.000 0.291 179 I C -0.166 175.839 176.117 -0.187 0.000 1.014 179 I CA -0.334 60.924 61.300 -0.071 0.000 1.093 179 I CB 2.145 40.090 38.000 -0.091 0.000 1.267 179 I HN 0.528 nan 8.210 nan 0.000 0.431 180 T N 6.032 120.411 114.554 -0.291 0.000 2.933 180 T HA 0.458 4.803 4.350 -0.008 0.000 0.305 180 T C -2.796 171.663 174.700 -0.403 0.000 1.092 180 T CA -1.744 60.031 62.100 -0.541 0.000 1.008 180 T CB 1.995 70.225 68.868 -1.065 0.000 1.102 180 T HN 0.116 nan 8.240 nan 0.000 0.469 181 P HA 0.097 nan 4.420 nan 0.000 0.262 181 P C -0.346 176.792 177.300 -0.270 0.000 1.182 181 P CA 0.010 62.916 63.100 -0.322 0.000 0.761 181 P CB 0.261 31.780 31.700 -0.301 0.000 0.795 182 S N 3.099 118.663 115.700 -0.227 0.000 2.584 182 S HA 0.103 4.568 4.470 -0.008 0.000 0.270 182 S C 1.419 175.929 174.600 -0.150 0.000 1.346 182 S CA -0.542 57.555 58.200 -0.170 0.000 1.018 182 S CB 0.094 63.202 63.200 -0.153 0.000 0.899 182 S HN 0.309 nan 8.310 nan 0.000 0.542 183 L N 0.276 121.432 121.223 -0.113 0.000 2.187 183 L HA -0.112 4.224 4.340 -0.008 0.000 0.213 183 L C 1.624 178.441 176.870 -0.088 0.000 1.100 183 L CA 1.176 55.961 54.840 -0.091 0.000 0.765 183 L CB -0.659 41.361 42.059 -0.064 0.000 0.904 183 L HN 0.625 nan 8.230 nan 0.000 0.437 184 D N -0.660 119.686 120.400 -0.091 0.000 2.348 184 D HA -0.085 4.550 4.640 -0.008 0.000 0.216 184 D C 2.236 178.474 176.300 -0.103 0.000 0.970 184 D CA 0.606 54.556 54.000 -0.084 0.000 0.889 184 D CB 0.147 40.900 40.800 -0.078 0.000 0.912 184 D HN 0.145 nan 8.370 nan 0.000 0.524 185 S N -0.629 114.990 115.700 -0.136 0.000 2.447 185 S HA 0.119 4.584 4.470 -0.008 0.000 0.233 185 S C 1.428 175.957 174.600 -0.118 0.000 1.006 185 S CA 0.861 58.966 58.200 -0.159 0.000 0.957 185 S CB 0.246 63.320 63.200 -0.210 0.000 0.773 185 S HN 0.455 nan 8.310 nan 0.000 0.507 186 G N 1.686 110.425 108.800 -0.101 0.000 2.797 186 G HA2 -0.112 3.843 3.960 -0.008 0.000 0.192 186 G HA3 -0.112 3.843 3.960 -0.008 0.000 0.192 186 G C -0.327 174.524 174.900 -0.081 0.000 1.101 186 G CA -0.137 44.914 45.100 -0.081 0.000 0.930 186 G HN 0.577 nan 8.290 nan 0.000 0.512 187 I N -2.565 117.956 120.570 -0.083 0.000 3.108 187 I HA 0.922 5.087 4.170 -0.008 0.000 0.312 187 I C -0.151 175.930 176.117 -0.060 0.000 1.095 187 I CA -1.966 59.287 61.300 -0.079 0.000 1.000 187 I CB 1.777 39.715 38.000 -0.104 0.000 1.229 187 I HN 0.048 nan 8.210 nan 0.000 0.454 188 L N 2.982 124.176 121.223 -0.048 0.000 2.331 188 L HA 0.277 4.612 4.340 -0.008 0.000 0.278 188 L C -0.315 176.536 176.870 -0.031 0.000 1.106 188 L CA 0.154 54.974 54.840 -0.033 0.000 0.824 188 L CB 0.482 42.529 42.059 -0.020 0.000 1.142 188 L HN 0.689 nan 8.230 nan 0.000 0.443 189 D N 3.927 124.310 120.400 -0.028 0.000 2.551 189 D HA 0.152 4.788 4.640 -0.008 0.000 0.223 189 D C 0.499 176.794 176.300 -0.008 0.000 1.144 189 D CA -0.359 53.626 54.000 -0.024 0.000 1.025 189 D CB -0.073 40.709 40.800 -0.032 0.000 1.085 189 D HN 0.604 nan 8.370 nan 0.000 0.506 190 G N 1.058 109.873 108.800 0.026 0.000 2.414 190 G HA2 0.119 4.075 3.960 -0.008 0.000 0.236 190 G HA3 0.119 4.075 3.960 -0.008 0.000 0.236 190 G C 1.133 176.081 174.900 0.079 0.000 1.293 190 G CA -0.615 44.526 45.100 0.068 0.000 0.869 190 G HN 0.508 nan 8.290 nan 0.000 0.556 191 I N 1.304 121.908 120.570 0.056 0.000 2.394 191 I HA -0.155 4.010 4.170 -0.008 0.000 0.251 191 I C 2.806 179.056 176.117 0.221 0.000 1.136 191 I CA 1.309 62.639 61.300 0.050 0.000 1.425 191 I CB -0.182 37.744 38.000 -0.123 0.000 1.079 191 I HN 0.519 nan 8.210 nan 0.000 0.425 192 T N 0.359 115.091 114.554 0.297 0.000 2.737 192 T HA -0.190 4.156 4.350 -0.008 0.000 0.265 192 T C 1.977 176.884 174.700 0.345 0.000 1.038 192 T CA 1.097 63.425 62.100 0.380 0.000 1.144 192 T CB -0.331 68.701 68.868 0.273 0.000 0.866 192 T HN 0.323 nan 8.240 nan 0.000 0.434 193 R N 1.330 122.026 120.500 0.326 0.000 2.094 193 R HA -0.211 4.124 4.340 -0.008 0.000 0.239 193 R C 2.445 178.961 176.300 0.360 0.000 1.137 193 R CA 2.127 58.489 56.100 0.437 0.000 0.943 193 R CB -0.350 30.138 30.300 0.312 0.000 0.850 193 R HN 0.566 nan 8.270 nan 0.000 0.433 194 E N 0.054 120.396 120.200 0.237 0.000 2.058 194 E HA -0.237 4.108 4.350 -0.008 0.000 0.194 194 E C 1.678 178.406 176.600 0.213 0.000 0.997 194 E CA 1.526 58.035 56.400 0.180 0.000 0.801 194 E CB -0.137 29.628 29.700 0.110 0.000 0.746 194 E HN 0.436 nan 8.360 nan 0.000 0.450 195 N N 0.197 119.059 118.700 0.269 0.000 2.166 195 N HA -0.137 4.598 4.740 -0.008 0.000 0.186 195 N C 1.971 177.634 175.510 0.256 0.000 1.019 195 N CA 1.245 54.492 53.050 0.329 0.000 0.856 195 N CB -0.091 38.643 38.487 0.412 0.000 0.993 195 N HN 0.099 nan 8.380 nan 0.000 0.426 196 V N 1.785 121.850 119.914 0.251 0.000 2.427 196 V HA -0.148 3.968 4.120 -0.008 0.000 0.248 196 V C 2.301 178.404 176.094 0.015 0.000 1.051 196 V CA 1.014 63.358 62.300 0.072 0.000 1.048 196 V CB -0.305 31.448 31.823 -0.116 0.000 0.666 196 V HN 0.208 nan 8.190 nan 0.000 0.456 197 I N -0.287 120.369 120.570 0.142 0.000 2.179 197 I HA -0.270 3.896 4.170 -0.008 0.000 0.242 197 I C 2.546 178.693 176.117 0.049 0.000 1.088 197 I CA 1.691 63.076 61.300 0.142 0.000 1.357 197 I CB -0.400 37.710 38.000 0.184 0.000 1.051 197 I HN 0.271 nan 8.210 nan 0.000 0.409 198 K N 0.238 120.673 120.400 0.059 0.000 2.057 198 K HA -0.192 4.123 4.320 -0.008 0.000 0.206 198 K C 2.096 178.569 176.600 -0.211 0.000 1.050 198 K CA 1.204 57.523 56.287 0.053 0.000 0.935 198 K CB -0.319 32.333 32.500 0.254 0.000 0.715 198 K HN 0.150 nan 8.250 nan 0.000 0.439 199 L N 1.292 122.175 121.223 -0.566 0.000 2.046 199 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 199 L C 2.241 178.856 176.870 -0.426 0.000 1.077 199 L CA 1.790 56.031 54.840 -0.998 0.000 0.747 199 L CB -0.694 40.832 42.059 -0.889 0.000 0.896 199 L HN 0.117 nan 8.230 nan 0.000 0.432 200 A N -0.428 122.258 122.820 -0.223 0.000 1.908 200 A HA -0.261 4.054 4.320 -0.008 0.000 0.218 200 A C 2.333 179.869 177.584 -0.080 0.000 1.181 200 A CA 2.156 54.126 52.037 -0.112 0.000 0.627 200 A CB -0.569 18.414 19.000 -0.028 0.000 0.818 200 A HN 0.540 nan 8.150 nan 0.000 0.445 201 K N 0.228 120.592 120.400 -0.060 0.000 2.057 201 K HA -0.133 4.182 4.320 -0.008 0.000 0.207 201 K C 2.417 179.002 176.600 -0.024 0.000 1.049 201 K CA 1.612 57.886 56.287 -0.022 0.000 0.931 201 K CB -0.245 32.260 32.500 0.009 0.000 0.714 201 K HN 0.668 nan 8.250 nan 0.000 0.440 202 S N 1.136 116.805 115.700 -0.052 0.000 2.399 202 S HA -0.088 4.378 4.470 -0.008 0.000 0.231 202 S C 1.732 176.315 174.600 -0.029 0.000 1.022 202 S CA 0.860 59.054 58.200 -0.010 0.000 0.983 202 S CB -0.337 62.883 63.200 0.033 0.000 0.803 202 S HN 0.222 nan 8.310 nan 0.000 0.480 203 L N 1.128 122.308 121.223 -0.072 0.000 2.612 203 L HA 0.192 4.527 4.340 -0.008 0.000 0.230 203 L C 0.713 177.564 176.870 -0.032 0.000 1.140 203 L CA 0.202 55.010 54.840 -0.054 0.000 0.896 203 L CB -0.684 41.327 42.059 -0.081 0.000 1.065 203 L HN 0.221 nan 8.230 nan 0.000 0.447 204 E N -0.440 119.747 120.200 -0.022 0.000 2.791 204 E HA -0.216 4.130 4.350 -0.008 0.000 0.271 204 E C 0.190 176.785 176.600 -0.009 0.000 1.044 204 E CA 0.728 57.122 56.400 -0.009 0.000 0.814 204 E CB -2.627 27.071 29.700 -0.004 0.000 1.400 204 E HN 0.518 nan 8.360 nan 0.000 0.423 205 I N 0.878 121.439 120.570 -0.015 0.000 2.371 205 I HA 0.291 4.457 4.170 -0.008 0.000 0.290 205 I C -1.878 174.244 176.117 0.007 0.000 1.028 205 I CA -2.478 58.819 61.300 -0.005 0.000 1.345 205 I CB 1.011 39.005 38.000 -0.010 0.000 1.407 205 I HN -0.031 nan 8.210 nan 0.000 0.501 206 P HA 0.116 nan 4.420 nan 0.000 0.268 206 P C -0.872 176.445 177.300 0.027 0.000 1.204 206 P CA -0.048 63.062 63.100 0.017 0.000 0.768 206 P CB 0.682 32.391 31.700 0.015 0.000 0.842 207 V N 3.628 123.559 119.914 0.028 0.000 2.588 207 V HA 0.340 4.455 4.120 -0.008 0.000 0.304 207 V C 0.012 176.115 176.094 0.016 0.000 1.042 207 V CA -0.517 61.807 62.300 0.041 0.000 0.877 207 V CB 1.863 33.723 31.823 0.061 0.000 0.996 207 V HN 0.466 nan 8.190 nan 0.000 0.425 208 E N 3.198 123.397 120.200 -0.001 0.000 2.185 208 E HA 0.429 4.774 4.350 -0.008 0.000 0.261 208 E C -1.092 175.467 176.600 -0.069 0.000 0.879 208 E CA -0.518 55.862 56.400 -0.033 0.000 0.756 208 E CB 2.296 31.970 29.700 -0.042 0.000 1.152 208 E HN 0.677 nan 8.360 nan 0.000 0.416 209 E N 4.234 124.389 120.200 -0.076 0.000 2.055 209 E HA 0.303 4.648 4.350 -0.008 0.000 0.274 209 E C -0.226 176.298 176.600 -0.127 0.000 0.949 209 E CA -0.333 55.997 56.400 -0.116 0.000 0.775 209 E CB 0.831 30.476 29.700 -0.092 0.000 1.097 209 E HN 0.437 nan 8.360 nan 0.000 0.404 210 R N -0.288 120.109 120.500 -0.173 0.000 2.762 210 R HA 0.467 4.803 4.340 -0.008 0.000 0.271 210 R C -1.137 174.999 176.300 -0.273 0.000 1.038 210 R CA -0.983 55.005 56.100 -0.187 0.000 0.906 210 R CB 0.476 30.682 30.300 -0.157 0.000 1.259 210 R HN 0.085 nan 8.270 nan 0.000 0.457 211 V N 1.682 121.397 119.914 -0.331 0.000 2.529 211 V HA 0.183 4.299 4.120 -0.008 0.000 0.292 211 V C -0.282 175.418 176.094 -0.656 0.000 1.028 211 V CA -0.080 61.898 62.300 -0.537 0.000 1.074 211 V CB 1.070 32.501 31.823 -0.652 0.000 0.958 211 V HN 0.418 nan 8.190 nan 0.000 0.481 212 V N 5.320 124.835 119.914 -0.665 0.000 2.409 212 V HA 0.390 4.506 4.120 -0.008 0.000 0.291 212 V C -0.439 175.256 176.094 -0.666 0.000 1.020 212 V CA -0.874 61.086 62.300 -0.568 0.000 0.848 212 V CB 1.460 33.058 31.823 -0.374 0.000 0.990 212 V HN 0.891 nan 8.190 nan 0.000 0.430 213 W N 2.860 123.851 121.300 -0.514 0.000 2.313 213 W HA 0.417 5.072 4.660 -0.007 0.000 0.328 213 W C 1.453 177.543 176.519 -0.715 0.000 1.197 213 W CA -0.337 56.519 57.345 -0.814 0.000 1.235 213 W CB 1.277 29.726 29.460 -1.685 0.000 1.158 213 W HN 0.404 nan 8.180 nan 0.000 0.578 214 V N 4.026 123.860 119.914 -0.133 0.000 2.324 214 V HA -0.311 3.805 4.120 -0.008 0.000 0.250 214 V C 1.680 177.905 176.094 0.218 0.000 1.060 214 V CA 2.520 64.869 62.300 0.081 0.000 1.042 214 V CB -0.596 31.364 31.823 0.228 0.000 0.650 214 V HN 0.801 nan 8.190 nan 0.000 0.450 215 W N 0.573 122.021 121.300 0.246 0.000 2.421 215 W HA -0.064 4.591 4.660 -0.007 0.000 0.270 215 W C 1.825 178.485 176.519 0.235 0.000 1.233 215 W CA 1.048 58.526 57.345 0.222 0.000 1.226 215 W CB -0.853 28.653 29.460 0.077 0.000 1.121 215 W HN 0.288 nan 8.180 nan 0.000 0.579 216 E N 1.207 121.369 120.200 -0.063 0.000 2.150 216 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 216 E C 2.170 178.806 176.600 0.059 0.000 0.985 216 E CA 1.438 57.839 56.400 0.001 0.000 0.814 216 E CB -0.466 29.153 29.700 -0.136 0.000 0.752 216 E HN 0.428 nan 8.360 nan 0.000 0.466 217 L N -0.185 121.066 121.223 0.046 0.000 2.083 217 L HA -0.145 4.190 4.340 -0.008 0.000 0.209 217 L C 1.962 178.819 176.870 -0.022 0.000 1.083 217 L CA 1.014 55.843 54.840 -0.017 0.000 0.752 217 L CB -0.304 41.682 42.059 -0.123 0.000 0.899 217 L HN 0.105 nan 8.230 nan 0.000 0.433 218 F N -0.174 119.763 119.950 -0.021 0.000 2.661 218 F HA -0.047 4.476 4.527 -0.007 0.000 0.298 218 F C 2.003 177.658 175.800 -0.241 0.000 1.137 218 F CA 0.679 58.480 58.000 -0.331 0.000 1.454 218 F CB -0.060 38.792 39.000 -0.246 0.000 1.103 218 F HN 0.092 nan 8.300 nan 0.000 0.577 219 E N -0.113 120.187 120.200 0.167 0.000 2.538 219 E HA 0.296 4.641 4.350 -0.008 0.000 0.207 219 E C 0.653 177.381 176.600 0.214 0.000 1.002 219 E CA -0.212 56.305 56.400 0.194 0.000 0.952 219 E CB 0.439 30.261 29.700 0.203 0.000 1.031 219 E HN 0.162 nan 8.360 nan 0.000 0.476 220 A N 1.385 124.354 122.820 0.248 0.000 2.386 220 A HA 0.054 4.370 4.320 -0.008 0.000 0.248 220 A C 0.601 178.360 177.584 0.292 0.000 1.082 220 A CA -0.270 51.889 52.037 0.203 0.000 0.789 220 A CB 0.415 19.462 19.000 0.078 0.000 1.025 220 A HN -0.052 nan 8.150 nan 0.000 0.490 221 D N 0.493 120.999 120.400 0.177 0.000 2.149 221 D HA 0.020 4.655 4.640 -0.008 0.000 0.201 221 D C 0.521 176.923 176.300 0.170 0.000 0.972 221 D CA 1.425 55.539 54.000 0.191 0.000 0.835 221 D CB 0.290 41.161 40.800 0.120 0.000 0.966 221 D HN 0.784 nan 8.370 nan 0.000 0.476 225 L N 1.610 123.010 121.223 0.295 0.000 2.322 225 L HA 0.903 5.238 4.340 -0.008 0.000 0.269 225 L C -0.380 176.703 176.870 0.354 0.000 1.012 225 L CA -0.942 54.047 54.840 0.248 0.000 0.815 225 L CB 2.394 44.570 42.059 0.196 0.000 1.295 225 L HN 0.918 nan 8.230 nan 0.000 0.438 226 T N -1.729 113.022 114.554 0.328 0.000 2.881 226 T HA 0.730 5.076 4.350 -0.008 0.000 0.290 226 T C -0.868 174.028 174.700 0.326 0.000 1.000 226 T CA -0.768 61.483 62.100 0.251 0.000 0.978 226 T CB 1.455 70.486 68.868 0.271 0.000 0.997 226 T HN 0.887 nan 8.240 nan 0.000 0.443 227 H N -1.203 117.967 119.070 0.165 0.000 3.014 227 H HA 0.558 5.110 4.556 -0.007 0.000 0.337 227 H C 0.785 176.238 175.328 0.209 0.000 1.320 227 H CA -0.854 55.326 56.048 0.221 0.000 1.128 227 H CB 0.586 30.542 29.762 0.322 0.000 1.862 227 H HN 0.284 nan 8.280 nan 0.000 0.536 228 T N 0.440 115.167 114.554 0.287 0.000 2.624 228 T HA -0.273 4.072 4.350 -0.008 0.000 0.268 228 T C 2.059 176.811 174.700 0.086 0.000 1.041 228 T CA 2.891 65.134 62.100 0.238 0.000 1.159 228 T CB -0.626 68.407 68.868 0.275 0.000 0.863 228 T HN 0.739 nan 8.240 nan 0.000 0.434 229 S N 1.398 117.147 115.700 0.081 0.000 2.383 229 S HA 0.102 4.567 4.470 -0.008 0.000 0.227 229 S C 2.178 176.727 174.600 -0.085 0.000 1.026 229 S CA 0.940 59.150 58.200 0.016 0.000 0.981 229 S CB -0.324 62.945 63.200 0.116 0.000 0.818 229 S HN 0.537 nan 8.310 nan 0.000 0.472 230 A N 0.531 123.173 122.820 -0.298 0.000 2.229 230 A HA 0.648 4.964 4.320 -0.008 0.000 0.211 230 A C 1.550 178.972 177.584 -0.271 0.000 1.193 230 A CA 0.709 52.605 52.037 -0.236 0.000 0.879 230 A CB -0.542 18.361 19.000 -0.161 0.000 0.911 230 A HN 1.407 nan 8.150 nan 0.000 0.492 231 G N -0.845 107.731 108.800 -0.372 0.000 2.552 231 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.267 231 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.267 231 G C 0.003 174.548 174.900 -0.592 0.000 1.174 231 G CA -0.053 44.672 45.100 -0.625 0.000 0.955 231 G HN 0.917 nan 8.290 nan 0.000 0.546 232 V N 1.194 120.722 119.914 -0.644 0.000 2.432 232 V HA 0.533 4.648 4.120 -0.008 0.000 0.275 232 V C 0.423 176.367 176.094 -0.248 0.000 1.043 232 V CA -0.269 61.764 62.300 -0.446 0.000 0.925 232 V CB 1.274 32.707 31.823 -0.650 0.000 0.985 232 V HN 0.865 nan 8.190 nan 0.000 0.466 233 V N 8.026 127.896 119.914 -0.072 0.000 2.349 233 V HA 0.354 4.469 4.120 -0.008 0.000 0.284 233 V C -2.385 173.727 176.094 0.030 0.000 1.014 233 V CA -1.939 60.337 62.300 -0.040 0.000 0.826 233 V CB 1.717 33.541 31.823 0.002 0.000 1.009 233 V HN 0.729 nan 8.190 nan 0.000 0.431 234 P HA 0.204 nan 4.420 nan 0.000 0.271 234 P C -0.576 176.814 177.300 0.151 0.000 1.216 234 P CA -0.067 63.113 63.100 0.133 0.000 0.776 234 P CB 0.931 32.717 31.700 0.143 0.000 0.881 235 V N 4.929 124.942 119.914 0.165 0.000 2.347 235 V HA 0.243 4.358 4.120 -0.008 0.000 0.280 235 V C 1.722 177.841 176.094 0.041 0.000 1.021 235 V CA -0.268 62.075 62.300 0.072 0.000 0.847 235 V CB 0.875 32.714 31.823 0.027 0.000 0.990 235 V HN 0.583 nan 8.190 nan 0.000 0.444 236 R N 4.139 124.494 120.500 -0.242 0.000 2.210 236 R HA 0.248 4.584 4.340 -0.008 0.000 0.203 236 R C 0.896 177.029 176.300 -0.279 0.000 1.010 236 R CA 0.193 55.794 56.100 -0.832 0.000 1.008 236 R CB 0.592 30.164 30.300 -1.214 0.000 0.923 236 R HN 0.519 nan 8.270 nan 0.000 0.469 237 R N 0.557 121.026 120.500 -0.052 0.000 2.535 237 R HA 0.295 4.631 4.340 -0.008 0.000 0.274 237 R C -2.123 174.198 176.300 0.036 0.000 1.090 237 R CA -0.818 55.243 56.100 -0.064 0.000 0.930 237 R CB 1.702 31.938 30.300 -0.107 0.000 1.223 237 R HN 0.135 nan 8.270 nan 0.000 0.441 238 L N 5.149 126.365 121.223 -0.011 0.000 2.305 238 L HA 0.515 4.850 4.340 -0.008 0.000 0.284 238 L C -0.113 176.755 176.870 -0.004 0.000 1.013 238 L CA 0.282 55.108 54.840 -0.024 0.000 0.819 238 L CB 1.082 43.051 42.059 -0.150 0.000 1.227 238 L HN 0.933 nan 8.230 nan 0.000 0.417 239 N N 2.971 121.712 118.700 0.068 0.000 1.347 239 N HA -0.336 4.400 4.740 -0.008 0.000 0.141 239 N C 0.295 175.861 175.510 0.094 0.000 0.677 239 N CA 2.231 55.359 53.050 0.129 0.000 1.016 239 N CB -0.585 38.061 38.487 0.266 0.000 1.268 239 N HN 0.811 nan 8.380 nan 0.000 0.487 240 E N -0.472 119.807 120.200 0.133 0.000 2.476 240 E HA 0.090 4.436 4.350 -0.008 0.000 0.196 240 E C -0.420 176.207 176.600 0.044 0.000 1.029 240 E CA -0.025 56.417 56.400 0.070 0.000 0.896 240 E CB 0.128 29.868 29.700 0.068 0.000 1.012 240 E HN 0.448 nan 8.360 nan 0.000 0.475 241 H N 0.467 119.499 119.070 -0.062 0.000 2.690 241 H HA 0.235 4.787 4.556 -0.008 0.000 0.289 241 H C -0.672 174.396 175.328 -0.433 0.000 1.089 241 H CA -0.313 55.614 56.048 -0.202 0.000 1.299 241 H CB 0.609 30.258 29.762 -0.188 0.000 1.405 241 H HN -0.168 nan 8.280 nan 0.000 0.463 242 S N 5.112 120.454 115.700 -0.596 0.000 2.545 242 S HA 0.073 4.538 4.470 -0.008 0.000 0.275 242 S C 0.444 174.645 174.600 -0.665 0.000 1.299 242 S CA -0.512 57.381 58.200 -0.512 0.000 1.048 242 S CB 0.276 63.295 63.200 -0.303 0.000 0.938 242 S HN 0.589 nan 8.310 nan 0.000 0.496 243 F N 1.726 121.575 119.950 -0.167 0.000 2.374 243 F HA 0.314 4.837 4.527 -0.008 0.000 0.291 243 F C 0.533 176.396 175.800 0.106 0.000 1.084 243 F CA -0.079 57.918 58.000 -0.006 0.000 1.413 243 F CB 0.126 39.179 39.000 0.087 0.000 1.099 243 F HN 0.643 nan 8.300 nan 0.000 0.534 244 F N -2.813 117.224 119.950 0.144 0.000 2.711 244 F HA 0.563 5.086 4.527 -0.008 0.000 0.313 244 F C 0.410 176.233 175.800 0.038 0.000 1.141 244 F CA -1.133 56.913 58.000 0.076 0.000 0.941 244 F CB 0.734 39.784 39.000 0.084 0.000 1.349 244 F HN -0.380 nan 8.300 nan 0.000 0.464 245 E N 0.333 120.722 120.200 0.315 0.000 2.110 245 E HA 0.058 4.404 4.350 -0.008 0.000 0.193 245 E C 0.829 177.596 176.600 0.278 0.000 0.950 245 E CA 1.081 57.586 56.400 0.174 0.000 0.840 245 E CB 0.169 29.934 29.700 0.108 0.000 0.809 245 E HN 0.766 nan 8.360 nan 0.000 0.465 246 E N 0.134 120.535 120.200 0.335 0.000 2.520 246 E HA 0.128 4.473 4.350 -0.008 0.000 0.201 246 E C 0.202 176.881 176.600 0.132 0.000 0.894 246 E CA 0.179 56.715 56.400 0.227 0.000 1.161 246 E CB 0.683 30.442 29.700 0.099 0.000 1.137 246 E HN 0.019 nan 8.360 nan 0.000 0.510 247 E N 2.513 122.675 120.200 -0.063 0.000 2.175 247 E HA 0.347 4.692 4.350 -0.008 0.000 0.278 247 E C -2.412 173.599 176.600 -0.982 0.000 0.969 247 E CA -2.350 53.843 56.400 -0.344 0.000 0.796 247 E CB 1.502 31.087 29.700 -0.192 0.000 1.104 247 E HN -0.056 nan 8.360 nan 0.000 0.395 248 P HA 0.020 nan 4.420 nan 0.000 0.269 248 P C 0.278 177.236 177.300 -0.569 0.000 1.215 248 P CA -0.084 62.301 63.100 -1.191 0.000 0.780 248 P CB 0.524 31.891 31.700 -0.555 0.000 0.898 249 G N 2.466 111.068 108.800 -0.330 0.000 2.699 249 G HA2 0.124 4.080 3.960 -0.008 0.000 0.246 249 G HA3 0.124 4.080 3.960 -0.008 0.000 0.246 249 G C -1.471 173.354 174.900 -0.125 0.000 1.219 249 G CA -0.832 44.190 45.100 -0.131 0.000 0.866 249 G HN 0.339 nan 8.290 nan 0.000 0.572 250 P HA -0.086 nan 4.420 nan 0.000 0.217 250 P C 1.948 179.204 177.300 -0.075 0.000 1.151 250 P CA 0.634 63.690 63.100 -0.074 0.000 0.828 250 P CB 0.089 31.763 31.700 -0.044 0.000 0.788 251 V N 0.365 120.249 119.914 -0.049 0.000 2.358 251 V HA -0.177 3.939 4.120 -0.008 0.000 0.246 251 V C 2.594 178.619 176.094 -0.115 0.000 1.047 251 V CA 2.514 64.785 62.300 -0.047 0.000 1.035 251 V CB -1.940 29.891 31.823 0.013 0.000 0.658 251 V HN 0.166 nan 8.190 nan 0.000 0.452 252 T N 0.608 115.084 114.554 -0.130 0.000 2.746 252 T HA -0.165 4.181 4.350 -0.008 0.000 0.267 252 T C 2.074 176.582 174.700 -0.320 0.000 1.039 252 T CA 1.639 63.554 62.100 -0.308 0.000 1.142 252 T CB -0.431 68.321 68.868 -0.193 0.000 0.866 252 T HN 0.560 nan 8.240 nan 0.000 0.444 253 A N 1.531 124.221 122.820 -0.218 0.000 1.902 253 A HA -0.116 4.199 4.320 -0.008 0.000 0.217 253 A C 2.569 180.057 177.584 -0.160 0.000 1.181 253 A CA 2.036 53.961 52.037 -0.187 0.000 0.623 253 A CB -1.226 17.679 19.000 -0.158 0.000 0.818 253 A HN 0.500 nan 8.150 nan 0.000 0.443 254 T N 0.471 114.940 114.554 -0.142 0.000 2.777 254 T HA 0.043 4.388 4.350 -0.008 0.000 0.266 254 T C 1.070 175.686 174.700 -0.140 0.000 1.040 254 T CA 0.792 62.822 62.100 -0.117 0.000 1.141 254 T CB -0.480 68.330 68.868 -0.097 0.000 0.868 254 T HN 0.308 nan 8.240 nan 0.000 0.444 258 N N 0.334 119.027 118.700 -0.012 0.000 2.412 258 N HA 0.081 4.816 4.740 -0.008 0.000 0.184 258 N C 1.169 176.709 175.510 0.051 0.000 1.101 258 N CA 0.449 53.502 53.050 0.006 0.000 0.881 258 N CB 0.085 38.552 38.487 -0.034 0.000 0.969 258 N HN 0.106 nan 8.380 nan 0.000 0.459 259 F N 2.650 122.555 119.950 -0.074 0.000 2.026 259 F HA -0.193 4.329 4.527 -0.008 0.000 0.296 259 F C 2.526 178.321 175.800 -0.009 0.000 1.133 259 F CA 1.706 59.680 58.000 -0.044 0.000 1.188 259 F CB -0.229 38.713 39.000 -0.096 0.000 0.968 259 F HN 0.011 nan 8.300 nan 0.000 0.476 260 E N 0.339 120.517 120.200 -0.037 0.000 2.031 260 E HA -0.199 4.147 4.350 -0.008 0.000 0.193 260 E C -0.574 175.877 176.600 -0.248 0.000 0.994 260 E CA 1.604 57.852 56.400 -0.253 0.000 0.800 260 E CB -1.049 28.588 29.700 -0.104 0.000 0.752 260 E HN 0.278 nan 8.360 nan 0.000 0.447 261 P HA -0.180 nan 4.420 nan 0.000 0.216 261 P C 1.323 178.593 177.300 -0.050 0.000 1.150 261 P CA 1.130 64.187 63.100 -0.072 0.000 0.837 261 P CB -0.262 31.425 31.700 -0.022 0.000 0.786 262 F N 1.936 121.783 119.950 -0.172 0.000 2.102 262 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 262 F C 2.122 177.834 175.800 -0.147 0.000 1.105 262 F CA 1.726 59.638 58.000 -0.145 0.000 1.239 262 F CB -0.780 38.131 39.000 -0.147 0.000 0.991 262 F HN -0.214 nan 8.300 nan 0.000 0.474 263 V N -0.860 118.930 119.914 -0.207 0.000 2.548 263 V HA -0.172 3.944 4.120 -0.008 0.000 0.249 263 V C 2.134 178.294 176.094 0.111 0.000 1.055 263 V CA 1.683 63.886 62.300 -0.161 0.000 1.065 263 V CB -1.108 30.511 31.823 -0.339 0.000 0.681 263 V HN 0.445 nan 8.190 nan 0.000 0.462 264 L N 0.638 121.854 121.223 -0.012 0.000 2.275 264 L HA -0.002 4.334 4.340 -0.008 0.000 0.215 264 L C 2.080 178.986 176.870 0.061 0.000 1.119 264 L CA 1.675 56.596 54.840 0.136 0.000 0.790 264 L CB -0.502 41.488 42.059 -0.115 0.000 0.919 264 L HN 0.418 nan 8.230 nan 0.000 0.443 265 N N -0.359 118.310 118.700 -0.052 0.000 2.214 265 N HA 0.105 4.841 4.740 -0.008 0.000 0.214 265 N C -0.436 175.003 175.510 -0.119 0.000 1.132 265 N CA -0.111 52.881 53.050 -0.097 0.000 0.856 265 N CB 0.406 38.818 38.487 -0.124 0.000 1.020 265 N HN 0.004 nan 8.380 nan 0.000 0.509 266 L N 1.240 122.403 121.223 -0.100 0.000 2.255 266 L HA 0.280 4.616 4.340 -0.008 0.000 0.289 266 L C 1.389 178.306 176.870 0.078 0.000 1.046 266 L CA -0.139 54.608 54.840 -0.154 0.000 0.816 266 L CB 1.473 43.311 42.059 -0.367 0.000 1.197 266 L HN 0.014 nan 8.230 nan 0.000 0.427 267 E N 2.582 122.818 120.200 0.059 0.000 2.118 267 E HA -0.275 4.071 4.350 -0.008 0.000 0.195 267 E C 1.537 178.190 176.600 0.089 0.000 0.992 267 E CA 1.963 58.437 56.400 0.123 0.000 0.804 267 E CB 0.047 29.776 29.700 0.049 0.000 0.741 267 E HN 0.763 nan 8.360 nan 0.000 0.458 268 E N -0.389 119.816 120.200 0.007 0.000 2.267 268 E HA -0.213 4.133 4.350 -0.008 0.000 0.197 268 E C 1.095 177.628 176.600 -0.111 0.000 0.998 268 E CA 1.228 57.609 56.400 -0.033 0.000 0.830 268 E CB -0.329 29.352 29.700 -0.032 0.000 0.751 268 E HN 0.199 nan 8.360 nan 0.000 0.491 269 N N -0.630 117.937 118.700 -0.222 0.000 2.398 269 N HA -0.010 4.725 4.740 -0.008 0.000 0.188 269 N C -0.176 174.808 175.510 -0.876 0.000 1.122 269 N CA 0.637 53.294 53.050 -0.654 0.000 0.866 269 N CB 0.081 38.062 38.487 -0.844 0.000 0.970 269 N HN 0.438 nan 8.380 nan 0.000 0.462 270 W N 0.354 121.653 121.300 -0.001 0.000 2.304 270 W HA 0.245 4.901 4.660 -0.006 0.000 0.326 270 W C 0.174 176.739 176.519 0.076 0.000 0.920 270 W CA -0.526 56.854 57.345 0.058 0.000 1.518 270 W CB -0.031 29.461 29.460 0.053 0.000 1.112 270 W HN -0.292 nan 8.180 nan 0.000 0.528 271 V N 0.629 120.659 119.914 0.194 0.000 2.694 271 V HA 0.583 4.698 4.120 -0.008 0.000 0.306 271 V C 1.161 177.421 176.094 0.277 0.000 1.054 271 V CA 0.926 63.306 62.300 0.133 0.000 1.161 271 V CB 0.416 32.199 31.823 -0.067 0.000 0.916 271 V HN 0.648 nan 8.190 nan 0.000 0.490 272 G N 3.319 112.260 108.800 0.236 0.000 2.184 272 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.264 272 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.264 272 G C 0.036 175.012 174.900 0.126 0.000 0.975 272 G CA 0.404 45.658 45.100 0.257 0.000 0.642 272 G HN 0.769 nan 8.290 nan 0.000 0.536 273 I N 0.000 120.685 120.570 0.191 0.000 2.984 273 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 273 I CA 0.000 61.405 61.300 0.176 0.000 1.566 273 I CB 0.000 38.210 38.000 0.350 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494